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 3par_1_A DATA FIRST_RESID 85 DATA SEQUENCE EELQTELYEI KHQILQTMGV LSLQGSMLSV GDKVFSTNGQ SVNFDTIKEM DATA SEQUENCE cTRAGGNIAV PRTPEENEAI ASIAKKYNNY VYLGMIEDQT PGDFHYLDGA DATA SEQUENCE SVSYTNWYPG EPRGQGKEKc VEMYTDGTWN DRGcLQYRLA VcEF 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 85 E HA 0.000 nan 4.350 nan 0.000 0.291 85 E C 0.000 176.600 176.600 -0.001 0.000 1.382 85 E CA 0.000 56.398 56.400 -0.002 0.000 0.976 85 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 86 E N 1.311 121.513 120.200 0.003 0.000 2.076 86 E HA 0.002 4.352 4.350 -0.000 0.000 0.190 86 E C 2.054 178.663 176.600 0.015 0.000 0.979 86 E CA 0.868 57.273 56.400 0.008 0.000 0.807 86 E CB -0.063 29.642 29.700 0.008 0.000 0.761 86 E HN 0.221 nan 8.360 nan 0.000 0.454 87 L N 2.088 123.320 121.223 0.015 0.000 1.976 87 L HA -0.311 4.028 4.340 -0.000 0.000 0.223 87 L C 2.174 179.064 176.870 0.033 0.000 1.081 87 L CA 2.059 56.912 54.840 0.022 0.000 0.784 87 L CB -0.861 41.208 42.059 0.017 0.000 0.896 87 L HN 0.048 nan 8.230 nan 0.000 0.438 88 Q N -0.795 119.022 119.800 0.027 0.000 2.118 88 Q HA -0.241 4.099 4.340 -0.000 0.000 0.211 88 Q C 2.104 178.138 176.000 0.057 0.000 0.998 88 Q CA 2.623 58.447 55.803 0.035 0.000 0.872 88 Q CB -1.492 27.251 28.738 0.007 0.000 0.925 88 Q HN 0.660 nan 8.270 nan 0.000 0.414 89 T N 1.509 116.084 114.554 0.035 0.000 2.668 89 T HA -0.132 4.217 4.350 -0.000 0.000 0.262 89 T C 1.767 176.532 174.700 0.109 0.000 1.045 89 T CA 1.441 63.571 62.100 0.050 0.000 1.152 89 T CB -0.218 68.663 68.868 0.021 0.000 0.864 89 T HN 0.396 nan 8.240 nan 0.000 0.419 90 E N 1.012 121.256 120.200 0.073 0.000 2.070 90 E HA -0.117 4.233 4.350 -0.000 0.000 0.197 90 E C 2.314 178.964 176.600 0.083 0.000 1.004 90 E CA 0.997 57.438 56.400 0.069 0.000 0.805 90 E CB -0.438 29.287 29.700 0.042 0.000 0.744 90 E HN 0.388 nan 8.360 nan 0.000 0.451 91 L N -0.020 121.252 121.223 0.083 0.000 2.081 91 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 91 L C 2.508 179.440 176.870 0.102 0.000 1.080 91 L CA 1.376 56.262 54.840 0.075 0.000 0.754 91 L CB -0.461 41.640 42.059 0.071 0.000 0.893 91 L HN 0.219 nan 8.230 nan 0.000 0.433 92 Y N 0.647 120.958 120.300 0.017 0.000 2.114 92 Y HA -0.320 4.229 4.550 -0.000 0.000 0.284 92 Y C 2.756 178.689 175.900 0.055 0.000 1.143 92 Y CA 2.102 60.215 58.100 0.023 0.000 1.135 92 Y CB 0.002 38.468 38.460 0.009 0.000 0.980 92 Y HN 0.163 nan 8.280 nan 0.000 0.499 93 E N 0.100 120.425 120.200 0.207 0.000 2.110 93 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 93 E C 2.108 178.745 176.600 0.061 0.000 0.988 93 E CA 1.654 58.145 56.400 0.152 0.000 0.804 93 E CB -0.300 29.479 29.700 0.133 0.000 0.745 93 E HN 0.590 nan 8.360 nan 0.000 0.458 94 I N 0.767 121.358 120.570 0.036 0.000 2.179 94 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 94 I C 2.445 178.547 176.117 -0.024 0.000 1.088 94 I CA 1.232 62.533 61.300 0.001 0.000 1.357 94 I CB -0.186 37.817 38.000 0.005 0.000 1.051 94 I HN 0.059 nan 8.210 nan 0.000 0.409 95 K N -0.388 119.986 120.400 -0.043 0.000 2.057 95 K HA -0.254 4.066 4.320 -0.000 0.000 0.207 95 K C 2.152 178.716 176.600 -0.060 0.000 1.049 95 K CA 1.583 57.824 56.287 -0.076 0.000 0.931 95 K CB -0.492 31.928 32.500 -0.134 0.000 0.714 95 K HN 0.498 nan 8.250 nan 0.000 0.440 96 H N 1.196 120.135 119.070 -0.219 0.000 2.319 96 H HA -0.169 4.387 4.556 -0.000 0.000 0.299 96 H C 2.081 177.348 175.328 -0.101 0.000 1.092 96 H CA 1.611 57.548 56.048 -0.185 0.000 1.302 96 H CB 0.267 29.925 29.762 -0.173 0.000 1.373 96 H HN 0.254 nan 8.280 nan 0.000 0.497 97 Q N 0.220 119.939 119.800 -0.136 0.000 2.084 97 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 97 Q C 2.582 178.507 176.000 -0.125 0.000 0.978 97 Q CA 1.637 57.321 55.803 -0.199 0.000 0.844 97 Q CB 0.099 28.761 28.738 -0.127 0.000 0.898 97 Q HN 0.577 nan 8.270 nan 0.000 0.426 98 I N 0.454 120.977 120.570 -0.079 0.000 2.252 98 I HA -0.286 3.883 4.170 -0.000 0.000 0.245 98 I C 2.080 178.161 176.117 -0.059 0.000 1.102 98 I CA 0.981 62.242 61.300 -0.065 0.000 1.385 98 I CB -0.207 37.762 38.000 -0.052 0.000 1.064 98 I HN 0.238 nan 8.210 nan 0.000 0.414 99 L N 0.012 121.207 121.223 -0.045 0.000 2.083 99 L HA -0.255 4.085 4.340 -0.000 0.000 0.209 99 L C 2.614 179.466 176.870 -0.031 0.000 1.083 99 L CA 1.524 56.350 54.840 -0.025 0.000 0.752 99 L CB -0.736 41.328 42.059 0.008 0.000 0.899 99 L HN 0.379 nan 8.230 nan 0.000 0.433 100 Q N -0.323 119.437 119.800 -0.066 0.000 2.020 100 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 100 Q C 2.310 178.269 176.000 -0.069 0.000 0.982 100 Q CA 2.299 58.051 55.803 -0.085 0.000 0.838 100 Q CB -0.355 28.271 28.738 -0.187 0.000 0.899 100 Q HN 0.645 nan 8.270 nan 0.000 0.423 101 T N -0.749 113.758 114.554 -0.078 0.000 2.746 101 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 101 T C 1.897 176.564 174.700 -0.055 0.000 1.039 101 T CA 1.300 63.360 62.100 -0.066 0.000 1.142 101 T CB -0.225 68.600 68.868 -0.071 0.000 0.866 101 T HN 0.130 nan 8.240 nan 0.000 0.444 102 M N 0.953 120.522 119.600 -0.052 0.000 2.175 102 M HA 0.117 4.596 4.480 -0.000 0.000 0.264 102 M C 2.850 179.132 176.300 -0.030 0.000 1.063 102 M CA 1.578 56.852 55.300 -0.044 0.000 1.119 102 M CB -0.862 31.713 32.600 -0.042 0.000 1.377 102 M HN 0.532 nan 8.290 nan 0.000 0.415 103 G N 0.131 108.916 108.800 -0.026 0.000 2.418 103 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.217 103 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.217 103 G C 1.515 176.407 174.900 -0.014 0.000 1.158 103 G CA 0.687 45.778 45.100 -0.014 0.000 0.771 103 G HN 0.297 nan 8.290 nan 0.000 0.545 104 V N 0.877 120.777 119.914 -0.023 0.000 2.295 104 V HA -0.114 4.006 4.120 -0.000 0.000 0.246 104 V C 2.925 179.009 176.094 -0.017 0.000 1.049 104 V CA 1.468 63.756 62.300 -0.021 0.000 1.024 104 V CB -0.424 31.382 31.823 -0.029 0.000 0.648 104 V HN 0.339 nan 8.190 nan 0.000 0.447 105 L N -0.264 120.945 121.223 -0.024 0.000 2.046 105 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 105 L C 2.628 179.496 176.870 -0.004 0.000 1.077 105 L CA 1.670 56.498 54.840 -0.021 0.000 0.747 105 L CB -0.619 41.417 42.059 -0.039 0.000 0.896 105 L HN 0.316 nan 8.230 nan 0.000 0.432 106 S N 0.171 115.870 115.700 -0.002 0.000 2.348 106 S HA -0.201 4.269 4.470 -0.000 0.000 0.221 106 S C 1.867 176.477 174.600 0.015 0.000 1.033 106 S CA 1.380 59.587 58.200 0.012 0.000 1.010 106 S CB -0.474 62.732 63.200 0.010 0.000 0.891 106 S HN 0.267 nan 8.310 nan 0.000 0.442 107 L N 2.040 123.268 121.223 0.008 0.000 2.043 107 L HA -0.136 4.203 4.340 -0.000 0.000 0.212 107 L C 2.061 178.937 176.870 0.010 0.000 1.075 107 L CA 1.764 56.608 54.840 0.008 0.000 0.752 107 L CB -0.625 41.435 42.059 0.003 0.000 0.891 107 L HN 0.167 nan 8.230 nan 0.000 0.432 108 Q N 0.192 119.997 119.800 0.008 0.000 2.436 108 Q HA 0.099 4.439 4.340 -0.000 0.000 0.209 108 Q C 1.574 177.588 176.000 0.023 0.000 0.965 108 Q CA 0.856 56.665 55.803 0.011 0.000 0.910 108 Q CB -0.397 28.344 28.738 0.006 0.000 0.980 108 Q HN 0.708 nan 8.270 nan 0.000 0.491 109 G N 0.382 109.200 108.800 0.031 0.000 2.147 109 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 109 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 109 G C 0.821 175.765 174.900 0.073 0.000 1.005 109 G CA 0.633 45.764 45.100 0.052 0.000 0.713 109 G HN 0.335 nan 8.290 nan 0.000 0.515 110 S N -0.622 115.109 115.700 0.051 0.000 2.528 110 S HA 0.425 4.894 4.470 -0.000 0.000 0.219 110 S C 0.869 175.502 174.600 0.055 0.000 0.985 110 S CA 1.388 59.619 58.200 0.051 0.000 0.914 110 S CB -0.161 63.048 63.200 0.016 0.000 0.776 110 S HN 1.089 nan 8.310 nan 0.000 0.526 111 M N -0.840 118.796 119.600 0.060 0.000 2.682 111 M HA 0.558 5.038 4.480 -0.000 0.000 0.272 111 M C -2.240 174.115 176.300 0.092 0.000 1.232 111 M CA -0.806 54.539 55.300 0.076 0.000 0.849 111 M CB 1.439 34.055 32.600 0.027 0.000 1.695 111 M HN -0.222 nan 8.290 nan 0.000 0.481 112 L N 1.395 122.699 121.223 0.134 0.000 2.409 112 L HA 0.622 4.961 4.340 -0.000 0.000 0.272 112 L C -0.796 176.145 176.870 0.119 0.000 0.980 112 L CA -0.660 54.268 54.840 0.146 0.000 0.826 112 L CB 2.466 44.656 42.059 0.219 0.000 1.268 112 L HN 0.906 nan 8.230 nan 0.000 0.407 113 S N 1.922 117.662 115.700 0.066 0.000 2.462 113 S HA 0.659 5.129 4.470 -0.000 0.000 0.294 113 S C -0.519 174.101 174.600 0.034 0.000 1.144 113 S CA -0.411 57.796 58.200 0.012 0.000 1.088 113 S CB 1.382 64.580 63.200 -0.004 0.000 1.009 113 S HN 0.298 nan 8.310 nan 0.000 0.484 114 V N 4.098 124.010 119.914 -0.003 0.000 2.498 114 V HA 0.624 4.744 4.120 -0.000 0.000 0.283 114 V C 0.752 176.833 176.094 -0.023 0.000 1.015 114 V CA 0.137 62.458 62.300 0.035 0.000 0.867 114 V CB 0.381 32.298 31.823 0.157 0.000 1.025 114 V HN 1.190 nan 8.190 nan 0.000 0.441 115 G N 4.874 113.663 108.800 -0.018 0.000 2.556 115 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.283 115 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.283 115 G C 0.306 175.175 174.900 -0.052 0.000 1.177 115 G CA 0.694 45.775 45.100 -0.030 0.000 0.978 115 G HN 0.594 nan 8.290 nan 0.000 0.554 116 D N 1.528 121.890 120.400 -0.064 0.000 2.340 116 D HA 0.192 4.831 4.640 -0.000 0.000 0.220 116 D C 1.141 177.372 176.300 -0.115 0.000 1.039 116 D CA 0.640 54.596 54.000 -0.073 0.000 0.866 116 D CB 0.219 40.984 40.800 -0.058 0.000 0.913 116 D HN 0.389 nan 8.370 nan 0.000 0.523 117 K N 0.268 120.561 120.400 -0.179 0.000 2.110 117 K HA 0.496 4.816 4.320 -0.000 0.000 0.263 117 K C -0.787 175.580 176.600 -0.388 0.000 0.975 117 K CA -0.572 55.514 56.287 -0.334 0.000 0.895 117 K CB 2.451 34.630 32.500 -0.534 0.000 1.060 117 K HN -0.264 nan 8.250 nan 0.000 0.448 118 V N 4.537 124.229 119.914 -0.370 0.000 2.483 118 V HA 0.396 4.516 4.120 -0.000 0.000 0.297 118 V C -0.957 175.005 176.094 -0.220 0.000 1.027 118 V CA -0.771 61.402 62.300 -0.213 0.000 0.855 118 V CB 0.934 32.740 31.823 -0.028 0.000 0.995 118 V HN 0.582 nan 8.190 nan 0.000 0.424 119 F N 2.617 122.633 119.950 0.111 0.000 2.425 119 F HA 0.779 5.306 4.527 -0.000 0.000 0.331 119 F C 0.568 176.445 175.800 0.127 0.000 1.085 119 F CA -0.249 57.810 58.000 0.099 0.000 1.028 119 F CB 2.123 41.143 39.000 0.034 0.000 1.177 119 F HN 0.485 nan 8.300 nan 0.000 0.487 120 S N 0.993 116.902 115.700 0.348 0.000 2.552 120 S HA 0.563 5.033 4.470 -0.000 0.000 0.272 120 S C -1.277 173.407 174.600 0.140 0.000 1.150 120 S CA -0.502 57.835 58.200 0.228 0.000 0.849 120 S CB 1.857 65.200 63.200 0.238 0.000 1.113 120 S HN 0.770 nan 8.310 nan 0.000 0.458 121 T N 1.483 116.055 114.554 0.031 0.000 2.903 121 T HA 0.528 4.878 4.350 -0.000 0.000 0.299 121 T C -0.222 174.433 174.700 -0.075 0.000 1.093 121 T CA -0.583 61.468 62.100 -0.082 0.000 1.002 121 T CB 0.864 69.555 68.868 -0.295 0.000 1.127 121 T HN 0.730 nan 8.240 nan 0.000 0.488 122 N N 1.560 120.218 118.700 -0.069 0.000 2.251 122 N HA 0.303 5.043 4.740 -0.000 0.000 0.217 122 N C 1.333 176.823 175.510 -0.032 0.000 1.124 122 N CA 0.338 53.374 53.050 -0.023 0.000 0.843 122 N CB 0.221 38.706 38.487 -0.003 0.000 1.024 122 N HN 1.036 nan 8.380 nan 0.000 0.501 123 G N -0.657 108.038 108.800 -0.173 0.000 2.189 123 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.267 123 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.267 123 G C -0.156 174.719 174.900 -0.041 0.000 0.975 123 G CA 0.236 45.267 45.100 -0.116 0.000 0.644 123 G HN 0.504 nan 8.290 nan 0.000 0.537 124 Q N 0.201 119.960 119.800 -0.068 0.000 2.340 124 Q HA 0.507 4.847 4.340 -0.000 0.000 0.249 124 Q C -0.058 175.902 176.000 -0.066 0.000 0.957 124 Q CA 0.291 56.061 55.803 -0.056 0.000 0.882 124 Q CB 1.373 30.075 28.738 -0.060 0.000 1.235 124 Q HN 0.184 nan 8.270 nan 0.000 0.439 125 S N 2.320 117.978 115.700 -0.069 0.000 2.577 125 S HA 0.484 4.954 4.470 -0.000 0.000 0.294 125 S C -0.637 173.884 174.600 -0.133 0.000 1.161 125 S CA -0.658 57.514 58.200 -0.047 0.000 1.143 125 S CB -0.123 63.075 63.200 -0.003 0.000 0.991 125 S HN 0.441 nan 8.310 nan 0.000 0.475 126 V N 2.932 122.823 119.914 -0.037 0.000 3.164 126 V HA 0.754 4.874 4.120 -0.000 0.000 0.313 126 V C -0.086 176.188 176.094 0.300 0.000 1.188 126 V CA -1.446 60.830 62.300 -0.040 0.000 1.058 126 V CB 1.264 33.046 31.823 -0.068 0.000 1.110 126 V HN 0.803 nan 8.190 nan 0.000 0.453 127 N N -0.385 118.554 118.700 0.398 0.000 2.347 127 N HA 0.223 4.963 4.740 -0.000 0.000 0.253 127 N C 0.527 176.205 175.510 0.280 0.000 1.274 127 N CA 0.053 53.386 53.050 0.472 0.000 0.941 127 N CB 0.215 38.930 38.487 0.380 0.000 1.200 127 N HN 0.771 nan 8.380 nan 0.000 0.514 128 F N 0.221 120.121 119.950 -0.082 0.000 2.005 128 F HA -0.319 4.208 4.527 -0.000 0.000 0.297 128 F C 1.738 177.474 175.800 -0.106 0.000 1.175 128 F CA 2.243 60.063 58.000 -0.300 0.000 1.192 128 F CB -0.482 38.171 39.000 -0.577 0.000 0.953 128 F HN 0.491 nan 8.300 nan 0.000 0.504 129 D N -0.253 120.194 120.400 0.079 0.000 2.200 129 D HA -0.232 4.408 4.640 -0.000 0.000 0.192 129 D C 2.172 178.408 176.300 -0.106 0.000 1.008 129 D CA 2.422 56.408 54.000 -0.023 0.000 0.872 129 D CB -0.905 39.956 40.800 0.103 0.000 0.923 129 D HN 0.410 nan 8.370 nan 0.000 0.447 130 T N 1.422 115.955 114.554 -0.036 0.000 2.684 130 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 130 T C 2.287 176.932 174.700 -0.092 0.000 1.036 130 T CA 0.775 62.853 62.100 -0.036 0.000 1.148 130 T CB -0.277 68.596 68.868 0.008 0.000 0.863 130 T HN 0.211 nan 8.240 nan 0.000 0.436 131 I N 0.647 121.138 120.570 -0.131 0.000 2.163 131 I HA -0.200 3.970 4.170 -0.000 0.000 0.243 131 I C 2.752 178.728 176.117 -0.234 0.000 1.085 131 I CA 1.346 62.548 61.300 -0.163 0.000 1.347 131 I CB -0.373 37.532 38.000 -0.158 0.000 1.044 131 I HN 0.179 nan 8.210 nan 0.000 0.408 132 K N 0.396 120.568 120.400 -0.379 0.000 2.044 132 K HA -0.271 4.049 4.320 -0.000 0.000 0.210 132 K C 2.129 178.621 176.600 -0.179 0.000 1.049 132 K CA 1.653 57.740 56.287 -0.333 0.000 0.927 132 K CB -0.308 31.962 32.500 -0.382 0.000 0.713 132 K HN 0.323 nan 8.250 nan 0.000 0.443 133 E N 1.111 121.229 120.200 -0.137 0.000 2.023 133 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 133 E C 2.020 178.581 176.600 -0.064 0.000 1.003 133 E CA 1.550 57.903 56.400 -0.078 0.000 0.809 133 E CB -0.128 29.539 29.700 -0.055 0.000 0.755 133 E HN 0.276 nan 8.360 nan 0.000 0.449 134 M N 0.046 119.607 119.600 -0.066 0.000 2.073 134 M HA -0.252 4.228 4.480 -0.000 0.000 0.258 134 M C 2.787 179.067 176.300 -0.034 0.000 1.070 134 M CA 1.888 57.164 55.300 -0.041 0.000 1.103 134 M CB -0.552 32.023 32.600 -0.042 0.000 1.321 134 M HN 0.252 nan 8.290 nan 0.000 0.405 135 c N 0.338 118.893 118.600 -0.076 0.000 2.413 135 c HA -0.159 4.411 4.570 -0.000 0.000 0.276 135 c C 3.145 177.181 174.090 -0.090 0.000 1.236 135 c CA 1.764 58.027 56.329 -0.110 0.000 1.735 135 c CB -1.468 40.925 42.510 -0.194 0.000 2.031 135 c HN 0.685 nan 8.230 nan 0.000 0.474 136 T N -0.255 114.249 114.554 -0.084 0.000 2.821 136 T HA -0.229 4.120 4.350 -0.000 0.000 0.267 136 T C 1.848 176.542 174.700 -0.010 0.000 1.046 136 T CA 1.428 63.496 62.100 -0.054 0.000 1.139 136 T CB -0.478 68.359 68.868 -0.053 0.000 0.871 136 T HN 0.617 nan 8.240 nan 0.000 0.454 137 R N 1.422 121.919 120.500 -0.006 0.000 2.152 137 R HA 0.140 4.480 4.340 -0.000 0.000 0.232 137 R C 2.306 178.631 176.300 0.042 0.000 1.117 137 R CA 1.112 57.219 56.100 0.011 0.000 0.981 137 R CB -0.517 29.785 30.300 0.003 0.000 0.870 137 R HN 0.501 nan 8.270 nan 0.000 0.451 138 A N -0.667 122.201 122.820 0.080 0.000 2.251 138 A HA 0.253 4.573 4.320 -0.000 0.000 0.209 138 A C 1.251 178.976 177.584 0.235 0.000 1.187 138 A CA 0.609 52.741 52.037 0.158 0.000 0.823 138 A CB 0.069 19.226 19.000 0.262 0.000 0.846 138 A HN 0.533 nan 8.150 nan 0.000 0.486 139 G N -2.450 106.443 108.800 0.156 0.000 2.141 139 G HA2 0.031 3.991 3.960 -0.000 0.000 0.231 139 G HA3 0.031 3.991 3.960 -0.000 0.000 0.231 139 G C 0.652 175.646 174.900 0.157 0.000 0.984 139 G CA 0.287 45.477 45.100 0.151 0.000 0.660 139 G HN 1.385 nan 8.290 nan 0.000 0.525 140 G N -0.654 108.146 108.800 0.000 0.000 3.212 140 G HA2 0.690 4.650 3.960 -0.000 0.000 0.188 140 G HA3 0.690 4.650 3.960 -0.000 0.000 0.188 140 G C -0.703 174.000 174.900 -0.329 0.000 1.254 140 G CA -0.328 44.523 45.100 -0.415 0.000 0.957 140 G HN 0.494 nan 8.290 nan 0.000 0.596 141 N N -1.520 116.929 118.700 -0.418 0.000 2.329 141 N HA 0.345 5.085 4.740 -0.000 0.000 0.282 141 N C -0.794 174.569 175.510 -0.245 0.000 1.198 141 N CA -0.700 52.198 53.050 -0.252 0.000 0.790 141 N CB 2.809 41.192 38.487 -0.172 0.000 1.579 141 N HN 0.576 nan 8.380 nan 0.000 0.475 142 I N 1.716 122.173 120.570 -0.187 0.000 2.752 142 I HA 0.108 4.277 4.170 -0.000 0.000 0.289 142 I C 0.407 176.469 176.117 -0.092 0.000 1.197 142 I CA -0.083 61.121 61.300 -0.159 0.000 1.432 142 I CB 0.276 38.153 38.000 -0.205 0.000 1.359 142 I HN 0.691 nan 8.210 nan 0.000 0.571 143 A N 6.875 129.667 122.820 -0.046 0.000 2.483 143 A HA 0.389 4.709 4.320 -0.000 0.000 0.238 143 A C -0.406 177.175 177.584 -0.005 0.000 1.070 143 A CA -0.127 51.937 52.037 0.046 0.000 0.770 143 A CB 0.729 19.766 19.000 0.060 0.000 1.008 143 A HN 0.769 nan 8.150 nan 0.000 0.497 144 V N 4.594 124.538 119.914 0.050 0.000 2.653 144 V HA 0.518 4.638 4.120 -0.000 0.000 0.298 144 V C -2.717 173.418 176.094 0.068 0.000 1.097 144 V CA -1.604 60.701 62.300 0.008 0.000 0.908 144 V CB 2.615 34.472 31.823 0.056 0.000 1.024 144 V HN 0.870 nan 8.190 nan 0.000 0.435 145 P HA 0.435 nan 4.420 nan 0.000 0.285 145 P C -0.541 176.855 177.300 0.161 0.000 1.259 145 P CA -0.333 62.821 63.100 0.089 0.000 0.794 145 P CB 1.219 32.959 31.700 0.067 0.000 0.940 146 R N 0.745 121.261 120.500 0.027 0.000 2.508 146 R HA 0.226 4.566 4.340 -0.000 0.000 0.300 146 R C 0.394 176.588 176.300 -0.178 0.000 0.970 146 R CA 0.128 56.257 56.100 0.050 0.000 1.102 146 R CB 0.586 30.897 30.300 0.018 0.000 1.246 146 R HN 0.622 nan 8.270 nan 0.000 0.539 147 T N -4.817 109.433 114.554 -0.507 0.000 2.853 147 T HA 0.279 4.629 4.350 -0.000 0.000 0.311 147 T C -2.614 171.611 174.700 -0.791 0.000 1.307 147 T CA -1.769 59.982 62.100 -0.582 0.000 1.019 147 T CB 2.390 71.134 68.868 -0.207 0.000 1.264 147 T HN -0.351 nan 8.240 nan 0.000 0.497 148 P HA -0.079 nan 4.420 nan 0.000 0.216 148 P C 1.350 178.579 177.300 -0.117 0.000 1.150 148 P CA 1.154 64.125 63.100 -0.215 0.000 0.837 148 P CB 0.210 31.902 31.700 -0.012 0.000 0.786 149 E N 0.049 120.192 120.200 -0.095 0.000 2.072 149 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 149 E C 1.840 178.437 176.600 -0.005 0.000 0.985 149 E CA 1.073 57.457 56.400 -0.027 0.000 0.801 149 E CB -0.233 29.463 29.700 -0.006 0.000 0.750 149 E HN 0.253 nan 8.360 nan 0.000 0.452 150 E N 0.178 120.368 120.200 -0.016 0.000 2.077 150 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 150 E C 2.002 178.554 176.600 -0.080 0.000 0.989 150 E CA 1.174 57.619 56.400 0.074 0.000 0.800 150 E CB -0.154 29.628 29.700 0.136 0.000 0.746 150 E HN 0.213 nan 8.360 nan 0.000 0.452 151 N N 0.803 119.451 118.700 -0.087 0.000 2.069 151 N HA -0.242 4.498 4.740 -0.000 0.000 0.191 151 N C 1.779 177.286 175.510 -0.005 0.000 1.031 151 N CA 1.580 54.638 53.050 0.012 0.000 0.852 151 N CB 0.003 38.597 38.487 0.178 0.000 1.018 151 N HN -0.013 nan 8.380 nan 0.000 0.423 152 E N 0.181 120.382 120.200 0.002 0.000 2.110 152 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 152 E C 1.734 178.322 176.600 -0.020 0.000 0.988 152 E CA 1.388 57.794 56.400 0.011 0.000 0.804 152 E CB -0.616 29.097 29.700 0.022 0.000 0.745 152 E HN 0.435 nan 8.360 nan 0.000 0.458 153 A N 0.581 123.374 122.820 -0.046 0.000 1.883 153 A HA -0.155 4.164 4.320 -0.000 0.000 0.217 153 A C 2.394 179.874 177.584 -0.174 0.000 1.186 153 A CA 1.712 53.716 52.037 -0.054 0.000 0.624 153 A CB -0.762 18.259 19.000 0.035 0.000 0.822 153 A HN 0.361 nan 8.150 nan 0.000 0.444 154 I N -0.284 120.071 120.570 -0.358 0.000 2.315 154 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 154 I C 2.931 178.962 176.117 -0.143 0.000 1.117 154 I CA 0.911 61.992 61.300 -0.366 0.000 1.404 154 I CB -0.363 37.363 38.000 -0.456 0.000 1.071 154 I HN 0.352 nan 8.210 nan 0.000 0.419 155 A N 0.987 123.763 122.820 -0.074 0.000 1.940 155 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 155 A C 2.526 180.125 177.584 0.026 0.000 1.176 155 A CA 2.292 54.330 52.037 0.003 0.000 0.631 155 A CB -0.856 18.167 19.000 0.038 0.000 0.814 155 A HN 0.537 nan 8.150 nan 0.000 0.446 156 S N -0.022 115.689 115.700 0.017 0.000 2.402 156 S HA -0.096 4.374 4.470 -0.000 0.000 0.229 156 S C 1.834 176.478 174.600 0.073 0.000 1.021 156 S CA 1.395 59.622 58.200 0.045 0.000 0.974 156 S CB -0.709 62.517 63.200 0.042 0.000 0.800 156 S HN 0.497 nan 8.310 nan 0.000 0.484 157 I N 2.029 122.632 120.570 0.056 0.000 2.353 157 I HA -0.044 4.125 4.170 -0.000 0.000 0.248 157 I C 3.048 179.253 176.117 0.146 0.000 1.119 157 I CA 0.924 62.290 61.300 0.110 0.000 1.417 157 I CB -0.627 37.386 38.000 0.021 0.000 1.078 157 I HN 0.421 nan 8.210 nan 0.000 0.421 158 A N 0.937 123.805 122.820 0.080 0.000 1.902 158 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 158 A C 2.397 180.075 177.584 0.156 0.000 1.181 158 A CA 1.816 53.920 52.037 0.112 0.000 0.623 158 A CB -0.480 18.575 19.000 0.091 0.000 0.818 158 A HN 0.317 nan 8.150 nan 0.000 0.443 159 K N -0.057 120.419 120.400 0.126 0.000 2.002 159 K HA -0.205 4.115 4.320 -0.000 0.000 0.209 159 K C 2.208 178.868 176.600 0.101 0.000 1.048 159 K CA 1.858 58.210 56.287 0.109 0.000 0.930 159 K CB -0.222 32.326 32.500 0.081 0.000 0.714 159 K HN 0.427 nan 8.250 nan 0.000 0.438 160 K N -0.419 120.050 120.400 0.115 0.000 2.074 160 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 160 K C 1.311 177.904 176.600 -0.012 0.000 1.048 160 K CA 1.752 58.074 56.287 0.058 0.000 0.926 160 K CB -0.143 32.415 32.500 0.097 0.000 0.713 160 K HN 0.214 nan 8.250 nan 0.000 0.444 161 Y N 0.635 120.947 120.300 0.020 0.000 2.461 161 Y HA 0.109 4.658 4.550 -0.000 0.000 0.277 161 Y C 0.202 176.107 175.900 0.008 0.000 1.182 161 Y CA 0.109 58.216 58.100 0.012 0.000 1.276 161 Y CB -0.352 38.116 38.460 0.012 0.000 1.087 161 Y HN 0.253 nan 8.280 nan 0.000 0.519 162 N N 1.934 120.708 118.700 0.123 0.000 2.707 162 N HA -0.300 4.440 4.740 -0.000 0.000 0.253 162 N C -0.834 174.708 175.510 0.054 0.000 0.998 162 N CA 0.970 54.065 53.050 0.075 0.000 0.751 162 N CB -1.020 37.481 38.487 0.024 0.000 0.920 162 N HN 0.665 nan 8.380 nan 0.000 0.539 163 N N -0.517 118.244 118.700 0.101 0.000 2.396 163 N HA 0.238 4.977 4.740 -0.000 0.000 0.275 163 N C -1.101 174.517 175.510 0.180 0.000 1.218 163 N CA -0.713 52.354 53.050 0.029 0.000 0.812 163 N CB 0.919 39.428 38.487 0.037 0.000 1.592 163 N HN 0.118 nan 8.380 nan 0.000 0.480 164 Y N 0.441 120.740 120.300 -0.001 0.000 2.326 164 Y HA 0.350 4.899 4.550 -0.000 0.000 0.333 164 Y C 0.209 176.046 175.900 -0.105 0.000 1.240 164 Y CA -0.869 57.214 58.100 -0.028 0.000 1.365 164 Y CB 1.241 39.687 38.460 -0.022 0.000 1.289 164 Y HN 0.070 nan 8.280 nan 0.000 0.548 165 V N 2.521 122.461 119.914 0.043 0.000 2.495 165 V HA 0.164 4.284 4.120 -0.000 0.000 0.298 165 V C -0.848 175.203 176.094 -0.072 0.000 1.031 165 V CA -1.162 61.110 62.300 -0.046 0.000 0.871 165 V CB 1.153 32.938 31.823 -0.062 0.000 0.988 165 V HN 0.474 nan 8.190 nan 0.000 0.432 166 Y N 4.481 124.783 120.300 0.004 0.000 2.377 166 Y HA 0.451 5.001 4.550 -0.000 0.000 0.330 166 Y C 0.411 176.280 175.900 -0.052 0.000 1.108 166 Y CA -0.345 57.772 58.100 0.028 0.000 1.308 166 Y CB 0.739 39.289 38.460 0.150 0.000 1.216 166 Y HN 0.440 nan 8.280 nan 0.000 0.518 167 L N 1.860 123.137 121.223 0.090 0.000 2.387 167 L HA 0.529 4.869 4.340 -0.000 0.000 0.266 167 L C 0.984 177.879 176.870 0.043 0.000 1.059 167 L CA -1.083 53.703 54.840 -0.090 0.000 0.801 167 L CB 1.015 42.822 42.059 -0.420 0.000 1.223 167 L HN 0.773 nan 8.230 nan 0.000 0.456 168 G N 2.899 111.703 108.800 0.007 0.000 2.985 168 G HA2 0.487 4.447 3.960 -0.000 0.000 0.282 168 G HA3 0.487 4.447 3.960 -0.000 0.000 0.282 168 G C -0.241 174.732 174.900 0.121 0.000 0.791 168 G CA -0.164 44.991 45.100 0.090 0.000 1.934 168 G HN 0.538 nan 8.290 nan 0.000 0.563 169 M N 0.748 120.405 119.600 0.095 0.000 2.660 169 M HA 0.646 5.125 4.480 -0.000 0.000 0.281 169 M C -1.613 174.670 176.300 -0.028 0.000 1.131 169 M CA -1.073 54.230 55.300 0.004 0.000 0.858 169 M CB 1.760 34.341 32.600 -0.031 0.000 1.732 169 M HN 0.162 nan 8.290 nan 0.000 0.516 170 I N -1.914 118.565 120.570 -0.152 0.000 2.894 170 I HA 0.648 4.818 4.170 -0.000 0.000 0.302 170 I C -0.864 175.187 176.117 -0.110 0.000 1.188 170 I CA -0.776 60.449 61.300 -0.124 0.000 1.014 170 I CB 2.286 40.100 38.000 -0.310 0.000 1.242 170 I HN 0.972 nan 8.210 nan 0.000 0.430 171 E N 3.118 123.141 120.200 -0.295 0.000 2.376 171 E HA 0.067 4.416 4.350 -0.000 0.000 0.266 171 E C -0.546 175.897 176.600 -0.262 0.000 1.009 171 E CA -0.276 55.599 56.400 -0.875 0.000 0.902 171 E CB 0.727 29.813 29.700 -1.024 0.000 0.972 171 E HN 0.533 nan 8.360 nan 0.000 0.439 172 D N 2.721 123.011 120.400 -0.184 0.000 2.249 172 D HA -0.117 4.523 4.640 -0.000 0.000 0.269 172 D C 1.396 177.613 176.300 -0.138 0.000 1.220 172 D CA -0.088 53.857 54.000 -0.092 0.000 1.016 172 D CB 0.179 40.908 40.800 -0.117 0.000 1.133 172 D HN 0.576 nan 8.370 nan 0.000 0.533 173 Q N 0.085 119.811 119.800 -0.123 0.000 2.033 173 Q HA -0.076 4.263 4.340 -0.000 0.000 0.196 173 Q C 0.602 176.541 176.000 -0.101 0.000 0.970 173 Q CA 1.018 56.761 55.803 -0.100 0.000 0.828 173 Q CB -1.628 27.060 28.738 -0.084 0.000 0.895 173 Q HN 0.459 nan 8.270 nan 0.000 0.440 174 T N 1.662 116.158 114.554 -0.097 0.000 2.978 174 T HA 0.398 4.748 4.350 -0.000 0.000 0.278 174 T C -2.513 172.122 174.700 -0.109 0.000 0.945 174 T CA -1.645 60.405 62.100 -0.084 0.000 1.070 174 T CB 0.105 68.936 68.868 -0.063 0.000 0.948 174 T HN 0.036 nan 8.240 nan 0.000 0.617 175 P HA 0.075 nan 4.420 nan 0.000 0.268 175 P C 1.318 178.552 177.300 -0.110 0.000 1.171 175 P CA 1.560 64.577 63.100 -0.138 0.000 0.761 175 P CB -0.052 31.593 31.700 -0.092 0.000 0.786 176 G N 0.765 109.501 108.800 -0.107 0.000 2.225 176 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.254 176 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.254 176 G C -0.221 174.745 174.900 0.111 0.000 0.988 176 G CA -0.078 45.025 45.100 0.005 0.000 0.625 176 G HN 0.572 nan 8.290 nan 0.000 0.527 177 D N 0.150 120.533 120.400 -0.029 0.000 2.217 177 D HA 0.691 5.330 4.640 -0.000 0.000 0.243 177 D C -0.472 175.795 176.300 -0.055 0.000 1.054 177 D CA -0.000 54.046 54.000 0.077 0.000 0.838 177 D CB 1.270 42.076 40.800 0.010 0.000 1.162 177 D HN 0.047 nan 8.370 nan 0.000 0.472 178 F N 1.416 121.456 119.950 0.150 0.000 2.577 178 F HA 0.333 4.860 4.527 -0.000 0.000 0.318 178 F C 0.671 176.529 175.800 0.097 0.000 1.065 178 F CA -0.822 57.268 58.000 0.150 0.000 0.929 178 F CB 1.696 40.807 39.000 0.186 0.000 1.237 178 F HN 0.270 nan 8.300 nan 0.000 0.468 179 H N -0.842 118.277 119.070 0.081 0.000 2.865 179 H HA 0.430 4.986 4.556 -0.000 0.000 0.372 179 H C -1.602 173.697 175.328 -0.049 0.000 1.173 179 H CA -1.108 54.905 56.048 -0.058 0.000 1.147 179 H CB 0.579 30.337 29.762 -0.006 0.000 1.805 179 H HN 0.594 nan 8.280 nan 0.000 0.553 180 Y N 0.625 121.008 120.300 0.138 0.000 2.379 180 Y HA -0.072 4.478 4.550 -0.000 0.000 0.337 180 Y C 1.709 177.635 175.900 0.044 0.000 1.238 180 Y CA -0.789 57.346 58.100 0.059 0.000 1.405 180 Y CB 0.655 39.168 38.460 0.089 0.000 1.310 180 Y HN 0.358 nan 8.280 nan 0.000 0.569 181 L N 1.514 122.851 121.223 0.189 0.000 2.051 181 L HA -0.308 4.032 4.340 -0.000 0.000 0.214 181 L C 2.094 179.074 176.870 0.185 0.000 1.076 181 L CA 1.962 56.886 54.840 0.140 0.000 0.758 181 L CB -1.047 41.086 42.059 0.122 0.000 0.890 181 L HN 0.804 nan 8.230 nan 0.000 0.433 182 D N -1.648 118.862 120.400 0.182 0.000 2.088 182 D HA -0.105 4.535 4.640 -0.000 0.000 0.191 182 D C 1.811 178.226 176.300 0.191 0.000 0.992 182 D CA 2.011 56.101 54.000 0.151 0.000 0.831 182 D CB -0.673 40.199 40.800 0.120 0.000 0.973 182 D HN 0.350 nan 8.370 nan 0.000 0.447 183 G N -0.543 108.411 108.800 0.256 0.000 3.845 183 G HA2 0.252 4.212 3.960 -0.000 0.000 0.198 183 G HA3 0.252 4.212 3.960 -0.000 0.000 0.198 183 G C 0.460 175.494 174.900 0.222 0.000 0.890 183 G CA 0.353 45.591 45.100 0.230 0.000 0.885 183 G HN 0.653 nan 8.290 nan 0.000 0.407 184 A N 0.804 123.775 122.820 0.251 0.000 2.577 184 A HA 0.499 4.819 4.320 -0.000 0.000 0.233 184 A C 0.742 178.456 177.584 0.217 0.000 1.076 184 A CA 1.235 53.429 52.037 0.263 0.000 0.767 184 A CB 0.053 19.282 19.000 0.382 0.000 1.017 184 A HN 0.827 nan 8.150 nan 0.000 0.511 185 S N 0.042 115.819 115.700 0.129 0.000 2.499 185 S HA 0.367 4.837 4.470 -0.000 0.000 0.279 185 S C 0.128 174.638 174.600 -0.150 0.000 1.219 185 S CA -0.696 57.519 58.200 0.025 0.000 1.062 185 S CB 1.095 64.332 63.200 0.061 0.000 0.978 185 S HN 0.636 nan 8.310 nan 0.000 0.489 186 V N 3.620 123.315 119.914 -0.366 0.000 2.726 186 V HA -0.042 4.078 4.120 -0.000 0.000 0.304 186 V C 1.314 177.396 176.094 -0.020 0.000 1.115 186 V CA 0.702 62.715 62.300 -0.478 0.000 1.264 186 V CB 0.706 32.448 31.823 -0.135 0.000 0.867 186 V HN 1.050 nan 8.190 nan 0.000 0.498 187 S N 4.028 119.844 115.700 0.194 0.000 2.432 187 S HA 0.075 4.545 4.470 -0.000 0.000 0.203 187 S C 0.467 175.194 174.600 0.212 0.000 0.987 187 S CA -0.090 58.255 58.200 0.241 0.000 0.908 187 S CB -0.066 63.328 63.200 0.323 0.000 0.883 187 S HN 0.689 nan 8.310 nan 0.000 0.577 188 Y N 3.276 123.687 120.300 0.185 0.000 2.411 188 Y HA 0.453 5.003 4.550 -0.000 0.000 0.333 188 Y C -0.022 175.883 175.900 0.009 0.000 1.186 188 Y CA 0.511 58.667 58.100 0.093 0.000 1.381 188 Y CB 0.663 39.204 38.460 0.136 0.000 1.273 188 Y HN 0.404 nan 8.280 nan 0.000 0.546 189 T N 2.246 116.094 114.554 -1.175 0.000 2.883 189 T HA 0.349 4.699 4.350 -0.000 0.000 0.301 189 T C -1.007 172.468 174.700 -2.043 0.000 1.158 189 T CA -1.091 60.032 62.100 -1.629 0.000 1.007 189 T CB 1.620 69.941 68.868 -0.911 0.000 1.186 189 T HN 0.612 nan 8.240 nan 0.000 0.499 190 N N 0.220 117.310 118.700 -2.683 0.000 2.636 190 N HA 0.262 5.002 4.740 -0.000 0.000 0.287 190 N C -1.445 173.269 175.510 -1.326 0.000 1.817 190 N CA -0.676 51.391 53.050 -1.640 0.000 0.842 190 N CB 0.228 38.024 38.487 -1.151 0.000 1.353 190 N HN 0.725 nan 8.380 nan 0.000 0.500 191 W N 0.768 121.573 121.300 -0.826 0.000 2.209 191 W HA 0.093 4.752 4.660 -0.000 0.000 0.344 191 W C 0.737 177.136 176.519 -0.199 0.000 1.285 191 W CA -0.293 56.832 57.345 -0.367 0.000 1.267 191 W CB 0.242 29.554 29.460 -0.248 0.000 1.167 191 W HN 0.171 nan 8.180 nan 0.000 0.574 192 Y N 4.571 124.946 120.300 0.126 0.000 2.411 192 Y HA 0.203 4.753 4.550 -0.000 0.000 0.333 192 Y C -1.796 174.161 175.900 0.094 0.000 1.186 192 Y CA -2.782 55.381 58.100 0.105 0.000 1.381 192 Y CB 0.022 38.602 38.460 0.201 0.000 1.273 192 Y HN 0.175 nan 8.280 nan 0.000 0.546 193 P HA 0.024 nan 4.420 nan 0.000 0.257 193 P C 0.385 177.601 177.300 -0.141 0.000 1.162 193 P CA 2.504 65.389 63.100 -0.359 0.000 0.762 193 P CB 0.108 31.514 31.700 -0.489 0.000 0.753 194 G N 1.788 110.545 108.800 -0.072 0.000 2.234 194 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.235 194 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.235 194 G C 0.143 175.018 174.900 -0.042 0.000 0.997 194 G CA -0.366 44.715 45.100 -0.032 0.000 0.623 194 G HN 0.496 nan 8.290 nan 0.000 0.514 195 E N 1.660 121.847 120.200 -0.022 0.000 2.283 195 E HA 0.492 4.842 4.350 -0.000 0.000 0.267 195 E C -2.225 174.035 176.600 -0.566 0.000 1.045 195 E CA -1.663 54.650 56.400 -0.145 0.000 0.884 195 E CB 1.486 31.258 29.700 0.120 0.000 1.106 195 E HN 0.312 nan 8.360 nan 0.000 0.408 196 P HA 0.315 nan 4.420 nan 0.000 0.282 196 P C -0.727 176.389 177.300 -0.306 0.000 1.249 196 P CA -0.398 62.227 63.100 -0.793 0.000 0.806 196 P CB 0.946 31.919 31.700 -1.212 0.000 0.984 197 R N 0.504 120.924 120.500 -0.133 0.000 2.736 197 R HA 0.733 5.073 4.340 -0.000 0.000 0.250 197 R C -1.307 174.996 176.300 0.006 0.000 1.098 197 R CA -0.869 55.200 56.100 -0.052 0.000 0.978 197 R CB 0.732 31.005 30.300 -0.045 0.000 1.263 197 R HN 0.727 nan 8.270 nan 0.000 0.460 198 G N 1.579 110.388 108.800 0.014 0.000 2.340 198 G HA2 0.154 4.114 3.960 -0.000 0.000 0.298 198 G HA3 0.154 4.114 3.960 -0.000 0.000 0.298 198 G C -1.758 173.156 174.900 0.023 0.000 1.498 198 G CA -1.126 43.993 45.100 0.032 0.000 0.847 198 G HN 0.487 nan 8.290 nan 0.000 0.594 199 Q N -0.117 119.698 119.800 0.024 0.000 2.307 199 Q HA 0.533 4.872 4.340 -0.000 0.000 0.261 199 Q C 0.445 176.454 176.000 0.015 0.000 1.051 199 Q CA 0.956 56.767 55.803 0.014 0.000 0.911 199 Q CB 1.159 29.905 28.738 0.014 0.000 1.227 199 Q HN 1.516 nan 8.270 nan 0.000 0.418 200 G N 1.934 110.736 108.800 0.002 0.000 2.343 200 G HA2 0.091 4.051 3.960 -0.000 0.000 0.298 200 G HA3 0.091 4.051 3.960 -0.000 0.000 0.298 200 G C -1.679 173.207 174.900 -0.024 0.000 1.644 200 G CA -1.168 43.930 45.100 -0.004 0.000 0.958 200 G HN 0.469 nan 8.290 nan 0.000 0.702 201 K N 0.317 120.696 120.400 -0.035 0.000 2.138 201 K HA 0.724 5.044 4.320 -0.000 0.000 0.263 201 K C -0.011 176.546 176.600 -0.071 0.000 0.965 201 K CA -0.424 55.828 56.287 -0.058 0.000 0.868 201 K CB 1.717 34.188 32.500 -0.049 0.000 1.083 201 K HN 0.653 nan 8.250 nan 0.000 0.443 202 E N 0.947 121.083 120.200 -0.107 0.000 2.291 202 E HA -0.222 4.128 4.350 -0.000 0.000 0.181 202 E C -1.088 175.447 176.600 -0.109 0.000 1.480 202 E CA 0.615 56.943 56.400 -0.120 0.000 0.674 202 E CB -0.930 28.716 29.700 -0.089 0.000 1.108 202 E HN 0.523 nan 8.360 nan 0.000 0.357 203 K N 0.197 120.553 120.400 -0.073 0.000 2.090 203 K HA 0.492 4.812 4.320 -0.000 0.000 0.249 203 K C 0.234 176.881 176.600 0.078 0.000 0.995 203 K CA -0.771 55.534 56.287 0.030 0.000 0.914 203 K CB 1.198 33.782 32.500 0.140 0.000 1.057 203 K HN 0.197 nan 8.250 nan 0.000 0.462 204 c N 0.624 119.242 118.600 0.030 0.000 2.352 204 c HA 0.544 5.114 4.570 -0.000 0.000 0.387 204 c C -0.275 173.924 174.090 0.182 0.000 1.294 204 c CA -0.629 55.676 56.329 -0.041 0.000 2.137 204 c CB 0.957 43.287 42.510 -0.299 0.000 2.146 204 c HN 0.428 nan 8.230 nan 0.000 0.559 205 V N 1.691 121.688 119.914 0.139 0.000 2.483 205 V HA 0.373 4.493 4.120 -0.000 0.000 0.297 205 V C -0.333 175.789 176.094 0.046 0.000 1.027 205 V CA -0.360 61.962 62.300 0.036 0.000 0.855 205 V CB 1.387 33.064 31.823 -0.244 0.000 0.995 205 V HN 0.976 nan 8.190 nan 0.000 0.424 206 E N 5.148 125.335 120.200 -0.022 0.000 2.212 206 E HA 0.732 5.082 4.350 -0.000 0.000 0.270 206 E C -0.702 175.703 176.600 -0.324 0.000 0.956 206 E CA -0.943 55.372 56.400 -0.142 0.000 0.825 206 E CB 2.623 32.240 29.700 -0.138 0.000 1.167 206 E HN 0.593 nan 8.360 nan 0.000 0.400 207 M N 3.357 122.776 119.600 -0.302 0.000 2.268 207 M HA 0.312 4.792 4.480 -0.000 0.000 0.344 207 M C -1.574 174.552 176.300 -0.291 0.000 1.106 207 M CA -0.604 54.521 55.300 -0.292 0.000 1.010 207 M CB 0.993 33.465 32.600 -0.213 0.000 1.649 207 M HN 0.670 nan 8.290 nan 0.000 0.443 208 Y N 1.301 121.383 120.300 -0.363 0.000 2.299 208 Y HA 0.065 4.614 4.550 -0.000 0.000 0.335 208 Y C 1.900 177.678 175.900 -0.204 0.000 1.287 208 Y CA -0.336 57.383 58.100 -0.634 0.000 1.424 208 Y CB 0.965 39.151 38.460 -0.456 0.000 1.326 208 Y HN 0.770 nan 8.280 nan 0.000 0.567 209 T N -3.310 111.319 114.554 0.125 0.000 3.025 209 T HA -0.197 4.152 4.350 -0.000 0.000 0.270 209 T C 0.799 175.569 174.700 0.116 0.000 1.126 209 T CA 1.345 63.541 62.100 0.160 0.000 1.105 209 T CB -0.387 68.600 68.868 0.199 0.000 0.884 209 T HN 0.732 nan 8.240 nan 0.000 0.522 210 D N 0.451 120.925 120.400 0.122 0.000 2.340 210 D HA 0.256 4.896 4.640 -0.000 0.000 0.220 210 D C 1.694 178.069 176.300 0.125 0.000 1.039 210 D CA 0.571 54.641 54.000 0.117 0.000 0.866 210 D CB -0.559 40.317 40.800 0.128 0.000 0.913 210 D HN 0.550 nan 8.370 nan 0.000 0.523 211 G N 0.108 108.988 108.800 0.132 0.000 2.284 211 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.230 211 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.230 211 G C 0.611 175.640 174.900 0.216 0.000 1.021 211 G CA 0.363 45.552 45.100 0.148 0.000 0.619 211 G HN 0.804 nan 8.290 nan 0.000 0.510 212 T N -0.877 113.790 114.554 0.188 0.000 2.860 212 T HA 0.489 4.839 4.350 -0.000 0.000 0.299 212 T C 0.284 175.087 174.700 0.172 0.000 1.045 212 T CA 0.240 62.427 62.100 0.145 0.000 1.071 212 T CB 1.177 70.214 68.868 0.281 0.000 0.985 212 T HN 0.507 nan 8.240 nan 0.000 0.537 213 W N 1.011 122.161 121.300 -0.251 0.000 2.576 213 W HA 0.676 5.336 4.660 -0.000 0.000 0.360 213 W C 0.173 176.543 176.519 -0.248 0.000 1.109 213 W CA -1.166 55.940 57.345 -0.397 0.000 1.237 213 W CB 0.328 29.417 29.460 -0.618 0.000 1.369 213 W HN 0.865 nan 8.180 nan 0.000 0.609 214 N N 1.137 119.810 118.700 -0.045 0.000 2.371 214 N HA 0.175 4.915 4.740 -0.000 0.000 0.280 214 N C -1.861 173.745 175.510 0.159 0.000 1.084 214 N CA -0.438 52.627 53.050 0.026 0.000 0.892 214 N CB 1.394 39.684 38.487 -0.329 0.000 1.653 214 N HN 0.336 nan 8.380 nan 0.000 0.480 215 D N 1.654 122.198 120.400 0.240 0.000 2.177 215 D HA 0.607 5.247 4.640 -0.000 0.000 0.247 215 D C 0.055 176.470 176.300 0.192 0.000 1.063 215 D CA -0.264 53.881 54.000 0.242 0.000 0.867 215 D CB 1.715 42.689 40.800 0.291 0.000 1.168 215 D HN 0.836 nan 8.370 nan 0.000 0.445 216 R N 0.177 120.799 120.500 0.203 0.000 3.263 216 R HA 0.599 4.939 4.340 -0.000 0.000 0.262 216 R C 0.159 176.555 176.300 0.159 0.000 0.996 216 R CA -1.165 55.035 56.100 0.166 0.000 0.858 216 R CB -0.207 30.189 30.300 0.161 0.000 1.538 216 R HN 0.382 nan 8.270 nan 0.000 0.419 217 G N -0.382 108.500 108.800 0.138 0.000 2.690 217 G HA2 0.242 4.202 3.960 -0.000 0.000 0.239 217 G HA3 0.242 4.202 3.960 -0.000 0.000 0.239 217 G C 0.175 175.167 174.900 0.153 0.000 1.233 217 G CA -0.348 44.816 45.100 0.106 0.000 0.847 217 G HN 0.591 nan 8.290 nan 0.000 0.588 218 c N 0.283 118.898 118.600 0.025 0.000 2.855 218 c HA 0.263 4.832 4.570 -0.000 0.000 0.279 218 c C 1.813 175.944 174.090 0.068 0.000 1.270 218 c CA -0.347 55.910 56.329 -0.119 0.000 1.702 218 c CB -1.368 40.958 42.510 -0.306 0.000 1.949 218 c HN 0.569 nan 8.230 nan 0.000 0.618 219 L N 0.316 121.625 121.223 0.144 0.000 2.741 219 L HA 0.146 4.486 4.340 -0.000 0.000 0.237 219 L C 0.632 177.565 176.870 0.105 0.000 1.178 219 L CA 0.338 55.256 54.840 0.130 0.000 0.973 219 L CB -0.481 41.608 42.059 0.050 0.000 1.255 219 L HN 0.349 nan 8.230 nan 0.000 0.498 220 Q N -0.117 119.834 119.800 0.252 0.000 2.237 220 Q HA 0.277 4.617 4.340 -0.000 0.000 0.219 220 Q C -0.676 175.466 176.000 0.236 0.000 0.999 220 Q CA -0.238 55.613 55.803 0.080 0.000 0.959 220 Q CB 0.876 29.661 28.738 0.079 0.000 1.173 220 Q HN 0.185 nan 8.270 nan 0.000 0.527 221 Y N 1.195 121.539 120.300 0.073 0.000 2.504 221 Y HA 0.297 4.847 4.550 -0.000 0.000 0.339 221 Y C 0.512 176.394 175.900 -0.031 0.000 0.974 221 Y CA -0.827 57.303 58.100 0.050 0.000 1.232 221 Y CB 0.844 39.320 38.460 0.027 0.000 1.108 221 Y HN 0.073 nan 8.280 nan 0.000 0.509 222 R N 2.382 122.966 120.500 0.140 0.000 2.778 222 R HA 0.323 4.663 4.340 -0.000 0.000 0.277 222 R C -0.972 175.339 176.300 0.019 0.000 0.977 222 R CA -1.567 54.514 56.100 -0.031 0.000 0.950 222 R CB 2.044 32.138 30.300 -0.344 0.000 1.165 222 R HN 0.563 nan 8.270 nan 0.000 0.474 223 L N 1.793 123.005 121.223 -0.017 0.000 2.559 223 L HA 0.128 4.468 4.340 -0.000 0.000 0.274 223 L C -0.188 176.648 176.870 -0.056 0.000 1.205 223 L CA 0.302 55.107 54.840 -0.058 0.000 0.907 223 L CB 0.283 42.290 42.059 -0.086 0.000 1.153 223 L HN 0.753 nan 8.230 nan 0.000 0.490 224 A N 6.169 128.944 122.820 -0.074 0.000 2.343 224 A HA 0.575 4.895 4.320 -0.000 0.000 0.305 224 A C -0.538 176.993 177.584 -0.087 0.000 1.308 224 A CA -0.466 51.535 52.037 -0.061 0.000 0.949 224 A CB -0.083 18.882 19.000 -0.057 0.000 1.148 224 A HN 0.555 nan 8.150 nan 0.000 0.545 225 V N 2.659 122.530 119.914 -0.072 0.000 2.495 225 V HA 0.399 4.519 4.120 -0.000 0.000 0.298 225 V C -0.005 176.068 176.094 -0.033 0.000 1.031 225 V CA -0.591 61.676 62.300 -0.054 0.000 0.871 225 V CB 1.198 32.975 31.823 -0.078 0.000 0.988 225 V HN 1.005 nan 8.190 nan 0.000 0.432 226 c N 3.454 122.055 118.600 0.001 0.000 2.595 226 c HA 0.802 5.372 4.570 -0.000 0.000 0.338 226 c C -0.076 173.962 174.090 -0.087 0.000 1.219 226 c CA -0.841 55.405 56.329 -0.139 0.000 1.811 226 c CB 1.450 43.770 42.510 -0.316 0.000 2.313 226 c HN 1.015 nan 8.230 nan 0.000 0.499 227 E N 0.447 120.448 120.200 -0.332 0.000 2.266 227 E HA 0.789 5.139 4.350 -0.000 0.000 0.268 227 E C -1.718 174.511 176.600 -0.620 0.000 0.879 227 E CA -0.351 55.868 56.400 -0.301 0.000 0.762 227 E CB 1.472 31.075 29.700 -0.163 0.000 1.199 227 E HN 0.508 nan 8.360 nan 0.000 0.422 228 F N 0.000 119.844 119.950 -0.176 0.000 2.286 228 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 228 F CA 0.000 57.923 58.000 -0.129 0.000 1.383 228 F CB 0.000 38.941 39.000 -0.099 0.000 1.145 228 F HN 0.000 nan 8.300 nan 0.000 0.574