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 2pyt_1_A DATA FIRST_RESID 100 DATA SEQUENCE LELGTXQPSF TSVTGKGGVK VIDGSSVKFG RFDGAEPHCV GLTDLVTEQD DATA SEQUENCE GSSXAAGFXQ WDNAFFPWTL NYDEIDXVLE GELHVRHEGE TXIAKAGDVX DATA SEQUENCE FIPKGSSIEF GTPTSVRFLY VAWPANWQ 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 100 L HA 0.000 nan 4.340 nan 0.000 0.249 100 L C 0.000 176.894 176.870 0.040 0.000 1.165 100 L CA 0.000 54.866 54.840 0.043 0.000 0.813 100 L CB 0.000 42.079 42.059 0.034 0.000 0.961 101 E N 3.624 123.846 120.200 0.037 0.000 2.153 101 E HA -0.087 4.259 4.350 -0.007 0.000 0.194 101 E C 0.645 177.260 176.600 0.024 0.000 0.988 101 E CA 1.296 57.717 56.400 0.034 0.000 0.811 101 E CB 0.068 29.792 29.700 0.039 0.000 0.746 101 E HN 0.505 nan 8.360 nan 0.000 0.466 102 L N 0.199 121.435 121.223 0.021 0.000 2.928 102 L HA 0.322 4.658 4.340 -0.007 0.000 0.246 102 L C 0.697 177.575 176.870 0.014 0.000 1.239 102 L CA -0.611 54.237 54.840 0.014 0.000 1.035 102 L CB 0.718 42.785 42.059 0.013 0.000 1.360 102 L HN 0.001 nan 8.230 nan 0.000 0.529 103 G N -0.895 107.916 108.800 0.019 0.000 3.222 103 G HA2 0.484 4.440 3.960 -0.007 0.000 0.263 103 G HA3 0.484 4.440 3.960 -0.007 0.000 0.263 103 G C -0.492 174.420 174.900 0.021 0.000 1.312 103 G CA -0.211 44.900 45.100 0.018 0.000 0.934 103 G HN -0.105 nan 8.290 nan 0.000 0.577 107 P HA 0.169 nan 4.420 nan 0.000 0.276 107 P C -1.098 176.198 177.300 -0.007 0.000 1.235 107 P CA 0.208 63.317 63.100 0.015 0.000 0.772 107 P CB 1.231 32.956 31.700 0.042 0.000 0.871 108 S N 2.562 118.250 115.700 -0.019 0.000 2.565 108 S HA 0.869 5.335 4.470 -0.007 0.000 0.269 108 S C -1.136 173.478 174.600 0.024 0.000 1.153 108 S CA -0.799 57.365 58.200 -0.059 0.000 0.835 108 S CB 1.269 64.412 63.200 -0.095 0.000 1.122 108 S HN 0.442 nan 8.310 nan 0.000 0.462 109 F N -1.413 118.459 119.950 -0.130 0.000 2.703 109 F HA 0.789 5.311 4.527 -0.008 0.000 0.308 109 F C -0.723 175.016 175.800 -0.101 0.000 1.126 109 F CA -0.536 57.380 58.000 -0.139 0.000 0.959 109 F CB 1.037 39.919 39.000 -0.197 0.000 1.297 109 F HN 0.812 nan 8.300 nan 0.000 0.441 110 T N -0.082 114.505 114.554 0.055 0.000 2.902 110 T HA 0.832 5.177 4.350 -0.007 0.000 0.283 110 T C -0.480 174.296 174.700 0.126 0.000 1.009 110 T CA -0.023 62.072 62.100 -0.009 0.000 1.051 110 T CB 1.421 70.280 68.868 -0.014 0.000 0.999 110 T HN 1.474 nan 8.240 nan 0.000 0.474 111 S N 0.509 116.248 115.700 0.065 0.000 2.596 111 S HA 0.745 5.211 4.470 -0.007 0.000 0.270 111 S C -1.318 173.305 174.600 0.039 0.000 1.155 111 S CA -0.878 57.382 58.200 0.101 0.000 0.827 111 S CB 1.371 64.703 63.200 0.219 0.000 1.130 111 S HN 0.830 nan 8.310 nan 0.000 0.467 112 V N 1.132 121.066 119.914 0.034 0.000 2.656 112 V HA 0.756 4.872 4.120 -0.007 0.000 0.307 112 V C -0.542 175.563 176.094 0.018 0.000 1.051 112 V CA -0.430 61.880 62.300 0.017 0.000 0.893 112 V CB 1.976 33.805 31.823 0.011 0.000 0.999 112 V HN 1.064 nan 8.190 nan 0.000 0.426 113 T N 2.789 117.350 114.554 0.012 0.000 2.841 113 T HA 0.607 4.952 4.350 -0.007 0.000 0.285 113 T C 0.341 175.044 174.700 0.006 0.000 0.991 113 T CA -0.325 61.781 62.100 0.010 0.000 0.966 113 T CB 1.690 70.565 68.868 0.012 0.000 0.962 113 T HN 1.000 nan 8.240 nan 0.000 0.438 114 G N 0.979 109.782 108.800 0.005 0.000 2.572 114 G HA2 0.304 4.260 3.960 -0.007 0.000 0.261 114 G HA3 0.304 4.260 3.960 -0.007 0.000 0.261 114 G C 1.040 175.942 174.900 0.004 0.000 1.197 114 G CA -0.559 44.543 45.100 0.004 0.000 0.870 114 G HN 0.827 nan 8.290 nan 0.000 0.548 115 K N -0.372 120.030 120.400 0.003 0.000 2.160 115 K HA -0.084 4.232 4.320 -0.007 0.000 0.206 115 K C 1.916 178.519 176.600 0.004 0.000 1.047 115 K CA 1.824 58.112 56.287 0.002 0.000 0.930 115 K CB -0.419 32.082 32.500 0.002 0.000 0.720 115 K HN 0.465 nan 8.250 nan 0.000 0.450 116 G N -0.873 107.930 108.800 0.004 0.000 2.985 116 G HA2 0.218 4.173 3.960 -0.007 0.000 0.209 116 G HA3 0.218 4.173 3.960 -0.007 0.000 0.209 116 G C 0.847 175.751 174.900 0.007 0.000 1.165 116 G CA 0.248 45.351 45.100 0.005 0.000 0.776 116 G HN 0.601 nan 8.290 nan 0.000 0.541 117 G N -1.188 107.616 108.800 0.007 0.000 2.179 117 G HA2 -0.234 3.722 3.960 -0.007 0.000 0.220 117 G HA3 -0.234 3.722 3.960 -0.007 0.000 0.220 117 G C 0.248 175.153 174.900 0.008 0.000 0.990 117 G CA -0.020 45.084 45.100 0.008 0.000 0.646 117 G HN 0.621 nan 8.290 nan 0.000 0.517 118 V N 1.745 121.663 119.914 0.006 0.000 2.479 118 V HA 0.414 4.530 4.120 -0.007 0.000 0.281 118 V C 0.717 176.813 176.094 0.004 0.000 1.031 118 V CA 0.468 62.771 62.300 0.004 0.000 1.038 118 V CB 1.430 33.255 31.823 0.004 0.000 0.981 118 V HN 0.389 nan 8.190 nan 0.000 0.478 119 K N 4.141 124.541 120.400 -0.000 0.000 2.221 119 K HA 0.704 5.020 4.320 -0.007 0.000 0.258 119 K C -1.491 175.104 176.600 -0.010 0.000 0.944 119 K CA -0.576 55.712 56.287 0.000 0.000 0.823 119 K CB 1.955 34.455 32.500 -0.000 0.000 1.113 119 K HN 0.477 nan 8.250 nan 0.000 0.431 120 V N 5.522 125.435 119.914 -0.002 0.000 2.487 120 V HA 0.415 4.530 4.120 -0.007 0.000 0.298 120 V C -0.507 175.584 176.094 -0.004 0.000 1.028 120 V CA -0.932 61.362 62.300 -0.009 0.000 0.860 120 V CB 1.466 33.289 31.823 0.001 0.000 0.991 120 V HN 0.660 nan 8.190 nan 0.000 0.427 121 I N 3.478 124.021 120.570 -0.046 0.000 2.359 121 I HA 0.335 4.501 4.170 -0.007 0.000 0.294 121 I C 0.069 176.171 176.117 -0.025 0.000 0.987 121 I CA -0.151 61.116 61.300 -0.055 0.000 1.225 121 I CB 1.455 39.290 38.000 -0.275 0.000 1.366 121 I HN 0.552 nan 8.210 nan 0.000 0.466 122 D N 5.007 125.423 120.400 0.027 0.000 2.359 122 D HA 0.148 4.783 4.640 -0.007 0.000 0.250 122 D C 1.326 177.655 176.300 0.049 0.000 1.264 122 D CA 0.071 54.094 54.000 0.039 0.000 0.911 122 D CB 1.266 42.092 40.800 0.043 0.000 1.056 122 D HN 0.695 nan 8.370 nan 0.000 0.499 123 G N 2.504 111.358 108.800 0.089 0.000 2.432 123 G HA2 -0.272 3.684 3.960 -0.007 0.000 0.219 123 G HA3 -0.272 3.684 3.960 -0.007 0.000 0.219 123 G C 1.460 176.477 174.900 0.196 0.000 1.135 123 G CA 1.015 46.249 45.100 0.225 0.000 0.767 123 G HN 0.565 nan 8.290 nan 0.000 0.550 124 S N 0.891 116.660 115.700 0.115 0.000 2.474 124 S HA -0.074 4.392 4.470 -0.007 0.000 0.235 124 S C 2.210 176.852 174.600 0.069 0.000 0.997 124 S CA 1.497 59.748 58.200 0.086 0.000 0.949 124 S CB -0.293 62.942 63.200 0.059 0.000 0.766 124 S HN 0.547 nan 8.310 nan 0.000 0.517 125 S N 0.365 116.100 115.700 0.059 0.000 2.548 125 S HA 0.249 4.715 4.470 -0.007 0.000 0.215 125 S C 0.421 175.033 174.600 0.019 0.000 0.976 125 S CA -0.377 57.846 58.200 0.038 0.000 0.908 125 S CB -0.440 62.783 63.200 0.039 0.000 0.781 125 S HN 0.273 nan 8.310 nan 0.000 0.519 126 V N 3.545 123.460 119.914 0.002 0.000 2.521 126 V HA 0.276 4.392 4.120 -0.007 0.000 0.286 126 V C 0.046 176.000 176.094 -0.232 0.000 1.034 126 V CA -0.006 62.212 62.300 -0.136 0.000 1.045 126 V CB 0.392 32.085 31.823 -0.216 0.000 0.974 126 V HN 0.338 nan 8.190 nan 0.000 0.480 127 K N 4.719 124.977 120.400 -0.238 0.000 2.207 127 K HA 0.572 4.887 4.320 -0.007 0.000 0.255 127 K C -0.938 175.498 176.600 -0.274 0.000 0.941 127 K CA -0.475 55.730 56.287 -0.138 0.000 0.825 127 K CB 2.011 34.496 32.500 -0.024 0.000 1.119 127 K HN 0.369 nan 8.250 nan 0.000 0.430 128 F N 0.107 120.098 119.950 0.069 0.000 2.399 128 F HA 0.402 4.924 4.527 -0.009 0.000 0.334 128 F C 1.413 177.243 175.800 0.050 0.000 1.097 128 F CA -0.339 57.700 58.000 0.065 0.000 1.076 128 F CB 1.408 40.447 39.000 0.066 0.000 1.162 128 F HN 0.569 nan 8.300 nan 0.000 0.495 129 G N 1.853 110.773 108.800 0.199 0.000 2.504 129 G HA2 0.466 4.422 3.960 -0.007 0.000 0.288 129 G HA3 0.466 4.422 3.960 -0.007 0.000 0.288 129 G C -0.673 174.315 174.900 0.148 0.000 1.182 129 G CA -0.907 44.274 45.100 0.136 0.000 0.894 129 G HN 0.565 nan 8.290 nan 0.000 0.521 130 R N -0.494 120.059 120.500 0.088 0.000 2.340 130 R HA 0.159 4.494 4.340 -0.007 0.000 0.300 130 R C -0.834 175.508 176.300 0.070 0.000 1.069 130 R CA -0.478 55.653 56.100 0.052 0.000 0.984 130 R CB 0.829 31.129 30.300 0.000 0.000 1.003 130 R HN 0.377 nan 8.270 nan 0.000 0.459 131 F N 3.831 123.680 119.950 -0.168 0.000 2.438 131 F HA 0.090 4.615 4.527 -0.004 0.000 0.360 131 F C 0.569 176.218 175.800 -0.253 0.000 1.118 131 F CA -0.764 57.092 58.000 -0.239 0.000 1.164 131 F CB 0.556 39.322 39.000 -0.389 0.000 1.131 131 F HN 0.552 nan 8.300 nan 0.000 0.527 132 D N 3.693 123.860 120.400 -0.388 0.000 2.178 132 D HA -0.089 4.546 4.640 -0.007 0.000 0.201 132 D C 2.283 178.214 176.300 -0.614 0.000 0.980 132 D CA 1.402 55.174 54.000 -0.380 0.000 0.842 132 D CB -0.223 40.467 40.800 -0.183 0.000 0.948 132 D HN 0.796 nan 8.370 nan 0.000 0.472 133 G N 0.245 108.307 108.800 -1.230 0.000 2.509 133 G HA2 -0.058 3.898 3.960 -0.007 0.000 0.218 133 G HA3 -0.058 3.898 3.960 -0.007 0.000 0.218 133 G C 1.431 175.812 174.900 -0.865 0.000 1.124 133 G CA 0.744 45.235 45.100 -1.014 0.000 0.776 133 G HN 0.361 nan 8.290 nan 0.000 0.547 134 A N -0.145 121.970 122.820 -1.176 0.000 2.238 134 A HA 0.282 4.598 4.320 -0.007 0.000 0.210 134 A C 1.063 178.398 177.584 -0.415 0.000 1.179 134 A CA -0.095 51.359 52.037 -0.971 0.000 0.827 134 A CB 0.063 18.159 19.000 -1.508 0.000 0.856 134 A HN 0.254 nan 8.150 nan 0.000 0.488 135 E N 0.907 120.908 120.200 -0.331 0.000 2.437 135 E HA 0.021 4.367 4.350 -0.007 0.000 0.263 135 E C -1.396 175.121 176.600 -0.138 0.000 1.030 135 E CA -0.815 55.463 56.400 -0.203 0.000 0.934 135 E CB 0.351 29.949 29.700 -0.170 0.000 0.943 135 E HN 0.277 nan 8.360 nan 0.000 0.444 136 P HA -0.049 nan 4.420 nan 0.000 0.242 136 P C -0.008 177.106 177.300 -0.309 0.000 1.197 136 P CA 0.645 63.594 63.100 -0.252 0.000 0.765 136 P CB 0.279 31.826 31.700 -0.255 0.000 0.936 137 H N -0.089 118.921 119.070 -0.101 0.000 2.615 137 H HA 0.079 4.632 4.556 -0.004 0.000 0.363 137 H C 0.307 175.531 175.328 -0.174 0.000 1.148 137 H CA -0.259 55.723 56.048 -0.111 0.000 1.401 137 H CB 0.910 30.603 29.762 -0.115 0.000 1.461 137 H HN 0.041 nan 8.280 nan 0.000 0.588 138 C N 4.714 124.020 119.300 0.010 0.000 2.200 138 C HA 0.411 4.866 4.460 -0.007 0.000 0.328 138 C C -0.159 174.796 174.990 -0.059 0.000 1.148 138 C CA -0.371 58.628 59.018 -0.031 0.000 1.624 138 C CB -1.840 25.910 27.740 0.016 0.000 2.167 138 C HN 0.456 nan 8.230 nan 0.000 0.484 139 V N 5.990 125.807 119.914 -0.163 0.000 2.540 139 V HA 0.670 4.786 4.120 -0.007 0.000 0.302 139 V C 0.830 176.882 176.094 -0.071 0.000 1.035 139 V CA -0.180 61.981 62.300 -0.232 0.000 0.873 139 V CB 1.824 33.227 31.823 -0.700 0.000 0.992 139 V HN 0.991 nan 8.190 nan 0.000 0.428 140 G N 3.763 112.561 108.800 -0.003 0.000 2.372 140 G HA2 0.646 4.602 3.960 -0.007 0.000 0.283 140 G HA3 0.646 4.602 3.960 -0.007 0.000 0.283 140 G C -1.182 173.798 174.900 0.135 0.000 1.177 140 G CA -0.261 44.858 45.100 0.032 0.000 0.842 140 G HN 0.712 nan 8.290 nan 0.000 0.503 141 L N 1.335 122.753 121.223 0.326 0.000 2.513 141 L HA 0.697 5.033 4.340 -0.007 0.000 0.261 141 L C -0.835 176.193 176.870 0.262 0.000 0.945 141 L CA -0.407 54.591 54.840 0.264 0.000 0.848 141 L CB 2.518 44.537 42.059 -0.065 0.000 1.334 141 L HN 0.527 nan 8.230 nan 0.000 0.407 142 T N 2.501 117.173 114.554 0.197 0.000 3.031 142 T HA 0.326 4.671 4.350 -0.007 0.000 0.305 142 T C -1.372 173.307 174.700 -0.034 0.000 0.985 142 T CA -0.581 61.531 62.100 0.020 0.000 1.008 142 T CB 1.183 69.944 68.868 -0.179 0.000 1.005 142 T HN 0.473 nan 8.240 nan 0.000 0.444 143 D N 2.961 123.370 120.400 0.015 0.000 2.425 143 D HA 0.179 4.815 4.640 -0.007 0.000 0.247 143 D C 0.915 177.053 176.300 -0.272 0.000 1.147 143 D CA 0.052 54.024 54.000 -0.047 0.000 0.879 143 D CB 1.510 42.332 40.800 0.037 0.000 1.179 143 D HN 0.429 nan 8.370 nan 0.000 0.456 144 L N 1.342 122.267 121.223 -0.497 0.000 2.547 144 L HA 0.149 4.485 4.340 -0.007 0.000 0.218 144 L C 0.328 176.892 176.870 -0.509 0.000 1.048 144 L CA 0.234 54.547 54.840 -0.878 0.000 0.859 144 L CB 0.493 41.960 42.059 -0.985 0.000 1.128 144 L HN 0.097 nan 8.230 nan 0.000 0.483 145 V N 0.450 120.184 119.914 -0.299 0.000 2.531 145 V HA 0.544 4.659 4.120 -0.007 0.000 0.301 145 V C -0.229 175.824 176.094 -0.069 0.000 1.034 145 V CA -0.420 61.790 62.300 -0.150 0.000 0.865 145 V CB 1.663 33.410 31.823 -0.125 0.000 0.995 145 V HN 0.358 nan 8.190 nan 0.000 0.424 146 T N -0.361 114.177 114.554 -0.027 0.000 2.841 146 T HA 0.409 4.755 4.350 -0.007 0.000 0.296 146 T C 0.878 175.580 174.700 0.004 0.000 1.166 146 T CA -0.119 61.978 62.100 -0.006 0.000 1.007 146 T CB 1.960 70.822 68.868 -0.010 0.000 1.253 146 T HN 0.739 nan 8.240 nan 0.000 0.511 147 E N 0.064 120.263 120.200 -0.000 0.000 2.219 147 E HA -0.243 4.103 4.350 -0.007 0.000 0.198 147 E C 1.646 178.249 176.600 0.006 0.000 0.998 147 E CA 1.336 57.739 56.400 0.006 0.000 0.818 147 E CB -0.626 29.069 29.700 -0.008 0.000 0.741 147 E HN 0.505 nan 8.360 nan 0.000 0.477 148 Q N 0.576 120.376 119.800 -0.000 0.000 2.439 148 Q HA -0.102 4.234 4.340 -0.007 0.000 0.211 148 Q C 1.022 177.028 176.000 0.010 0.000 0.978 148 Q CA 1.466 57.270 55.803 0.003 0.000 0.897 148 Q CB -0.336 28.402 28.738 0.001 0.000 0.956 148 Q HN 0.556 nan 8.270 nan 0.000 0.483 149 D N -1.056 119.352 120.400 0.013 0.000 2.349 149 D HA 0.190 4.826 4.640 -0.007 0.000 0.214 149 D C 1.103 177.413 176.300 0.017 0.000 1.063 149 D CA 0.774 54.783 54.000 0.015 0.000 0.847 149 D CB 0.720 41.527 40.800 0.011 0.000 0.933 149 D HN 0.505 nan 8.370 nan 0.000 0.513 150 G N 1.544 110.357 108.800 0.020 0.000 2.149 150 G HA2 -0.237 3.718 3.960 -0.007 0.000 0.235 150 G HA3 -0.237 3.718 3.960 -0.007 0.000 0.235 150 G C 0.232 175.155 174.900 0.039 0.000 1.018 150 G CA 0.357 45.473 45.100 0.027 0.000 0.728 150 G HN 0.339 nan 8.290 nan 0.000 0.508 151 S N 0.050 115.776 115.700 0.042 0.000 2.462 151 S HA 0.743 5.209 4.470 -0.007 0.000 0.294 151 S C 1.058 175.714 174.600 0.093 0.000 1.144 151 S CA 0.603 58.840 58.200 0.061 0.000 1.088 151 S CB 0.947 64.175 63.200 0.047 0.000 1.009 151 S HN 1.542 nan 8.310 nan 0.000 0.484 155 A N 0.321 123.112 122.820 -0.048 0.000 2.539 155 A HA 1.069 5.385 4.320 -0.007 0.000 0.296 155 A C 0.056 177.264 177.584 -0.627 0.000 1.073 155 A CA 0.033 51.884 52.037 -0.310 0.000 0.700 155 A CB 1.555 20.430 19.000 -0.208 0.000 1.296 155 A HN 2.747 nan 8.150 nan 0.000 0.405 156 G N -0.524 107.560 108.800 -1.192 0.000 2.428 156 G HA2 0.595 4.551 3.960 -0.007 0.000 0.304 156 G HA3 0.595 4.551 3.960 -0.007 0.000 0.304 156 G C -1.652 172.882 174.900 -0.611 0.000 1.303 156 G CA -0.524 44.016 45.100 -0.933 0.000 0.825 156 G HN 0.529 nan 8.290 nan 0.000 0.484 160 W N 2.136 123.282 121.300 -0.257 0.000 2.989 160 W HA 0.718 5.375 4.660 -0.004 0.000 0.344 160 W C -1.873 174.583 176.519 -0.105 0.000 1.233 160 W CA -0.660 56.587 57.345 -0.162 0.000 1.187 160 W CB 0.618 30.019 29.460 -0.098 0.000 1.443 160 W HN 0.347 nan 8.180 nan 0.000 0.573 161 D N 1.379 121.859 120.400 0.134 0.000 2.342 161 D HA 0.186 4.821 4.640 -0.007 0.000 0.243 161 D C -0.424 175.982 176.300 0.177 0.000 1.019 161 D CA -0.727 53.294 54.000 0.035 0.000 0.864 161 D CB 1.341 42.163 40.800 0.038 0.000 1.315 161 D HN 0.599 nan 8.370 nan 0.000 0.468 162 N N 0.637 119.383 118.700 0.077 0.000 2.724 162 N HA -0.155 4.581 4.740 -0.007 0.000 0.293 162 N C -1.699 173.953 175.510 0.236 0.000 1.090 162 N CA 0.862 53.993 53.050 0.135 0.000 0.793 162 N CB -0.554 38.002 38.487 0.115 0.000 0.958 162 N HN 0.550 nan 8.380 nan 0.000 0.575 163 A N 1.675 124.659 122.820 0.273 0.000 2.582 163 A HA 0.664 4.979 4.320 -0.007 0.000 0.297 163 A C -1.486 176.157 177.584 0.098 0.000 1.059 163 A CA -0.693 51.451 52.037 0.179 0.000 0.705 163 A CB 0.786 19.837 19.000 0.084 0.000 1.279 163 A HN 0.178 nan 8.150 nan 0.000 0.404 164 F N 1.073 120.957 119.950 -0.110 0.000 2.551 164 F HA 0.829 5.351 4.527 -0.008 0.000 0.316 164 F C -0.286 175.469 175.800 -0.074 0.000 1.089 164 F CA -0.558 57.429 58.000 -0.022 0.000 0.915 164 F CB 2.126 41.130 39.000 0.007 0.000 1.186 164 F HN 0.635 nan 8.300 nan 0.000 0.456 165 F N 1.724 121.729 119.950 0.092 0.000 2.631 165 F HA 0.830 5.356 4.527 -0.003 0.000 0.308 165 F C -3.336 172.610 175.800 0.243 0.000 1.097 165 F CA -2.968 55.111 58.000 0.130 0.000 0.952 165 F CB 1.414 40.452 39.000 0.062 0.000 1.307 165 F HN 0.102 nan 8.300 nan 0.000 0.450 166 P HA 0.198 nan 4.420 nan 0.000 0.284 166 P C -1.494 176.128 177.300 0.538 0.000 1.253 166 P CA -0.061 63.212 63.100 0.288 0.000 0.800 166 P CB 1.701 33.538 31.700 0.230 0.000 0.961 167 W N 1.523 122.883 121.300 0.100 0.000 3.372 167 W HA 0.253 4.908 4.660 -0.009 0.000 0.315 167 W C -1.654 174.864 176.519 -0.002 0.000 1.223 167 W CA -0.539 56.906 57.345 0.167 0.000 1.202 167 W CB 2.665 32.358 29.460 0.388 0.000 1.367 167 W HN 0.116 nan 8.180 nan 0.000 0.531 168 T N 5.384 119.569 114.554 -0.616 0.000 2.770 168 T HA 0.425 4.771 4.350 -0.007 0.000 0.283 168 T C -0.435 173.820 174.700 -0.742 0.000 0.988 168 T CA -0.506 61.273 62.100 -0.535 0.000 0.957 168 T CB 1.085 69.730 68.868 -0.372 0.000 0.930 168 T HN 0.137 nan 8.240 nan 0.000 0.443 169 L N 4.847 125.715 121.223 -0.592 0.000 2.265 169 L HA 0.371 4.707 4.340 -0.007 0.000 0.288 169 L C 1.263 177.732 176.870 -0.668 0.000 1.058 169 L CA -0.349 53.972 54.840 -0.865 0.000 0.809 169 L CB 0.529 42.013 42.059 -0.957 0.000 1.179 169 L HN 0.614 nan 8.230 nan 0.000 0.429 170 N N 2.757 121.123 118.700 -0.557 0.000 2.321 170 N HA 0.067 4.802 4.740 -0.007 0.000 0.242 170 N C -0.797 174.701 175.510 -0.020 0.000 1.141 170 N CA -0.260 52.697 53.050 -0.155 0.000 0.864 170 N CB 0.007 38.527 38.487 0.054 0.000 1.100 170 N HN 0.567 nan 8.380 nan 0.000 0.510 171 Y N -3.002 117.210 120.300 -0.147 0.000 2.609 171 Y HA 0.565 5.111 4.550 -0.008 0.000 0.336 171 Y C -1.134 174.754 175.900 -0.019 0.000 1.129 171 Y CA -1.522 56.525 58.100 -0.088 0.000 1.040 171 Y CB 0.490 38.789 38.460 -0.267 0.000 1.310 171 Y HN -0.301 nan 8.280 nan 0.000 0.460 172 D N 1.607 122.182 120.400 0.290 0.000 2.302 172 D HA 0.262 4.898 4.640 -0.007 0.000 0.248 172 D C -0.917 175.609 176.300 0.376 0.000 1.094 172 D CA 0.020 54.191 54.000 0.285 0.000 0.897 172 D CB 1.793 42.888 40.800 0.490 0.000 1.200 172 D HN 0.736 nan 8.370 nan 0.000 0.429 173 E N 1.539 121.896 120.200 0.262 0.000 2.272 173 E HA 0.480 4.826 4.350 -0.007 0.000 0.269 173 E C -1.216 175.591 176.600 0.345 0.000 0.877 173 E CA -0.617 55.993 56.400 0.350 0.000 0.755 173 E CB 1.347 31.263 29.700 0.359 0.000 1.192 173 E HN 0.316 nan 8.360 nan 0.000 0.422 174 I N 3.648 124.437 120.570 0.365 0.000 2.433 174 I HA 0.382 4.547 4.170 -0.007 0.000 0.292 174 I C -0.498 175.794 176.117 0.292 0.000 1.001 174 I CA -0.730 60.760 61.300 0.317 0.000 1.119 174 I CB 1.566 39.726 38.000 0.265 0.000 1.289 174 I HN 0.507 nan 8.210 nan 0.000 0.438 178 L N 1.645 122.857 121.223 -0.019 0.000 2.316 178 L HA 0.424 4.760 4.340 -0.007 0.000 0.207 178 L C 0.629 177.457 176.870 -0.069 0.000 1.070 178 L CA 0.894 55.692 54.840 -0.071 0.000 0.820 178 L CB 0.374 42.334 42.059 -0.165 0.000 0.992 178 L HN 0.671 nan 8.230 nan 0.000 0.466 179 E N -1.095 119.060 120.200 -0.075 0.000 2.331 179 E HA 0.503 4.849 4.350 -0.007 0.000 0.275 179 E C -0.237 176.312 176.600 -0.086 0.000 0.895 179 E CA -0.110 56.245 56.400 -0.077 0.000 0.753 179 E CB 2.419 32.065 29.700 -0.089 0.000 1.216 179 E HN 0.124 nan 8.360 nan 0.000 0.434 180 G N 2.395 111.150 108.800 -0.076 0.000 2.512 180 G HA2 -0.261 3.694 3.960 -0.007 0.000 0.254 180 G HA3 -0.261 3.694 3.960 -0.007 0.000 0.254 180 G C -0.725 174.132 174.900 -0.072 0.000 1.199 180 G CA 0.283 45.332 45.100 -0.086 0.000 0.941 180 G HN 0.762 nan 8.290 nan 0.000 0.569 181 E N -1.189 118.957 120.200 -0.088 0.000 2.321 181 E HA 0.621 4.967 4.350 -0.007 0.000 0.278 181 E C -1.478 175.089 176.600 -0.055 0.000 0.902 181 E CA -1.124 55.255 56.400 -0.034 0.000 0.758 181 E CB 2.257 31.997 29.700 0.067 0.000 1.213 181 E HN 0.960 nan 8.360 nan 0.000 0.426 182 L N 3.047 124.237 121.223 -0.054 0.000 2.296 182 L HA 0.387 4.723 4.340 -0.007 0.000 0.286 182 L C -1.211 175.713 176.870 0.090 0.000 1.023 182 L CA -0.311 54.471 54.840 -0.096 0.000 0.812 182 L CB 0.931 42.808 42.059 -0.303 0.000 1.223 182 L HN 0.642 nan 8.230 nan 0.000 0.421 183 H N 4.532 123.553 119.070 -0.082 0.000 2.511 183 H HA 0.522 5.074 4.556 -0.007 0.000 0.328 183 H C -1.107 174.251 175.328 0.050 0.000 1.044 183 H CA -0.927 55.136 56.048 0.025 0.000 1.212 183 H CB 2.046 31.906 29.762 0.163 0.000 1.428 183 H HN 0.357 nan 8.280 nan 0.000 0.483 184 V N 4.716 124.690 119.914 0.100 0.000 2.448 184 V HA 0.256 4.371 4.120 -0.007 0.000 0.295 184 V C 0.049 176.157 176.094 0.023 0.000 1.025 184 V CA -0.654 61.647 62.300 0.001 0.000 0.859 184 V CB 1.950 33.695 31.823 -0.131 0.000 0.988 184 V HN 0.673 nan 8.190 nan 0.000 0.431 185 R N 3.849 124.371 120.500 0.037 0.000 2.338 185 R HA 0.518 4.854 4.340 -0.007 0.000 0.317 185 R C -0.957 175.378 176.300 0.058 0.000 0.968 185 R CA -0.449 55.682 56.100 0.053 0.000 0.849 185 R CB 0.792 31.134 30.300 0.070 0.000 1.128 185 R HN 0.926 nan 8.270 nan 0.000 0.448 186 H N 3.144 122.167 119.070 -0.079 0.000 2.954 186 H HA 0.083 4.635 4.556 -0.007 0.000 0.361 186 H C -0.789 174.497 175.328 -0.071 0.000 1.122 186 H CA -0.312 55.678 56.048 -0.097 0.000 1.217 186 H CB 1.351 31.035 29.762 -0.130 0.000 1.776 186 H HN 0.846 nan 8.280 nan 0.000 0.533 187 E N 2.928 122.873 120.200 -0.425 0.000 2.403 187 E HA -0.282 4.063 4.350 -0.007 0.000 0.241 187 E C 0.919 177.424 176.600 -0.158 0.000 1.201 187 E CA 0.817 57.019 56.400 -0.331 0.000 0.721 187 E CB -1.377 28.056 29.700 -0.445 0.000 1.245 187 E HN 1.114 nan 8.360 nan 0.000 0.392 188 G N -0.199 108.543 108.800 -0.096 0.000 2.267 188 G HA2 -0.357 3.599 3.960 -0.007 0.000 0.257 188 G HA3 -0.357 3.599 3.960 -0.007 0.000 0.257 188 G C 0.056 174.934 174.900 -0.036 0.000 0.998 188 G CA 0.652 45.719 45.100 -0.055 0.000 0.620 188 G HN 0.388 nan 8.290 nan 0.000 0.529 189 E N 1.219 121.395 120.200 -0.040 0.000 2.216 189 E HA 0.540 4.885 4.350 -0.007 0.000 0.279 189 E C 0.064 176.663 176.600 -0.002 0.000 0.997 189 E CA -0.181 56.205 56.400 -0.024 0.000 0.817 189 E CB 1.277 30.957 29.700 -0.033 0.000 1.096 189 E HN 0.206 nan 8.360 nan 0.000 0.393 193 A N 6.602 129.357 122.820 -0.107 0.000 2.273 193 A HA 0.730 5.045 4.320 -0.007 0.000 0.315 193 A C -0.406 177.139 177.584 -0.066 0.000 1.256 193 A CA -0.567 51.423 52.037 -0.078 0.000 0.851 193 A CB 0.878 19.826 19.000 -0.086 0.000 1.172 193 A HN 0.663 nan 8.150 nan 0.000 0.508 194 K N 1.307 121.679 120.400 -0.048 0.000 2.148 194 K HA 0.642 4.957 4.320 -0.007 0.000 0.239 194 K C 0.449 177.028 176.600 -0.034 0.000 1.018 194 K CA -0.437 55.829 56.287 -0.035 0.000 0.923 194 K CB 1.031 33.516 32.500 -0.025 0.000 1.117 194 K HN 0.770 nan 8.250 nan 0.000 0.477 195 A N 0.380 123.181 122.820 -0.031 0.000 2.548 195 A HA 0.341 4.657 4.320 -0.007 0.000 0.247 195 A C 1.083 178.655 177.584 -0.020 0.000 1.067 195 A CA 1.059 53.079 52.037 -0.029 0.000 0.757 195 A CB -1.103 17.878 19.000 -0.031 0.000 0.996 195 A HN 0.885 nan 8.150 nan 0.000 0.504 196 G N 2.276 111.067 108.800 -0.015 0.000 2.213 196 G HA2 -0.168 3.787 3.960 -0.007 0.000 0.226 196 G HA3 -0.168 3.787 3.960 -0.007 0.000 0.226 196 G C -0.111 174.787 174.900 -0.004 0.000 0.992 196 G CA 0.275 45.370 45.100 -0.008 0.000 0.632 196 G HN 0.783 nan 8.290 nan 0.000 0.511 197 D N 0.021 120.416 120.400 -0.009 0.000 2.294 197 D HA 0.689 5.324 4.640 -0.007 0.000 0.250 197 D C 0.614 176.916 176.300 0.003 0.000 1.058 197 D CA -0.187 53.809 54.000 -0.007 0.000 0.950 197 D CB 2.116 42.904 40.800 -0.019 0.000 1.158 197 D HN 0.205 nan 8.370 nan 0.000 0.453 201 I N 7.766 127.925 120.570 -0.685 0.000 2.382 201 I HA 0.420 4.586 4.170 -0.007 0.000 0.286 201 I C -2.387 173.094 176.117 -1.061 0.000 1.002 201 I CA -2.064 58.778 61.300 -0.763 0.000 1.135 201 I CB 1.868 39.612 38.000 -0.427 0.000 1.288 201 I HN 0.328 nan 8.210 nan 0.000 0.448 202 P HA 0.049 nan 4.420 nan 0.000 0.271 202 P C -0.545 176.554 177.300 -0.335 0.000 1.218 202 P CA -0.552 62.193 63.100 -0.591 0.000 0.780 202 P CB 0.582 32.106 31.700 -0.292 0.000 0.901 203 K N 1.663 121.981 120.400 -0.137 0.000 2.527 203 K HA 0.123 4.439 4.320 -0.007 0.000 0.278 203 K C 1.156 177.668 176.600 -0.146 0.000 0.981 203 K CA 1.172 57.381 56.287 -0.129 0.000 1.009 203 K CB -0.713 31.811 32.500 0.041 0.000 0.895 203 K HN 0.783 nan 8.250 nan 0.000 0.493 204 G N 2.022 110.703 108.800 -0.198 0.000 2.217 204 G HA2 -0.253 3.703 3.960 -0.007 0.000 0.246 204 G HA3 -0.253 3.703 3.960 -0.007 0.000 0.246 204 G C -0.177 174.612 174.900 -0.185 0.000 0.990 204 G CA 0.265 45.272 45.100 -0.156 0.000 0.627 204 G HN 0.632 nan 8.290 nan 0.000 0.522 205 S N 0.570 116.101 115.700 -0.281 0.000 2.516 205 S HA 0.492 4.958 4.470 -0.007 0.000 0.282 205 S C 0.484 174.908 174.600 -0.293 0.000 1.286 205 S CA 0.680 58.678 58.200 -0.336 0.000 1.066 205 S CB 1.623 64.388 63.200 -0.725 0.000 0.884 205 S HN 0.920 nan 8.310 nan 0.000 0.491 206 S N 3.706 119.332 115.700 -0.123 0.000 2.422 206 S HA 0.599 5.065 4.470 -0.007 0.000 0.298 206 S C -0.131 174.447 174.600 -0.037 0.000 1.118 206 S CA -0.870 57.273 58.200 -0.096 0.000 1.083 206 S CB -0.583 62.593 63.200 -0.039 0.000 0.971 206 S HN 0.632 nan 8.310 nan 0.000 0.478 207 I N 1.210 121.701 120.570 -0.131 0.000 3.322 207 I HA 0.810 4.976 4.170 -0.007 0.000 0.313 207 I C -0.962 175.088 176.117 -0.112 0.000 1.129 207 I CA -1.280 59.928 61.300 -0.154 0.000 0.963 207 I CB 1.984 39.739 38.000 -0.408 0.000 1.273 207 I HN 0.469 nan 8.210 nan 0.000 0.473 208 E N 1.191 121.327 120.200 -0.107 0.000 2.165 208 E HA 0.484 4.830 4.350 -0.007 0.000 0.266 208 E C -1.962 174.564 176.600 -0.124 0.000 0.889 208 E CA -0.440 55.935 56.400 -0.041 0.000 0.756 208 E CB 1.209 30.968 29.700 0.097 0.000 1.131 208 E HN 0.435 nan 8.360 nan 0.000 0.411 209 F N 2.809 122.560 119.950 -0.332 0.000 2.404 209 F HA 0.780 5.303 4.527 -0.007 0.000 0.339 209 F C 0.926 176.522 175.800 -0.339 0.000 1.105 209 F CA 0.223 57.990 58.000 -0.388 0.000 1.087 209 F CB 2.022 40.534 39.000 -0.813 0.000 1.143 209 F HN 0.544 nan 8.300 nan 0.000 0.491 210 G N 0.758 109.599 108.800 0.068 0.000 2.506 210 G HA2 0.502 4.458 3.960 -0.007 0.000 0.292 210 G HA3 0.502 4.458 3.960 -0.007 0.000 0.292 210 G C -1.793 172.713 174.900 -0.657 0.000 1.425 210 G CA -0.732 44.043 45.100 -0.541 0.000 0.788 210 G HN 0.625 nan 8.290 nan 0.000 0.490 211 T N 0.330 114.352 114.554 -0.888 0.000 2.993 211 T HA 0.654 5.000 4.350 -0.007 0.000 0.312 211 T C -2.063 172.377 174.700 -0.434 0.000 1.115 211 T CA -1.285 60.403 62.100 -0.688 0.000 1.027 211 T CB 2.506 71.032 68.868 -0.571 0.000 1.116 211 T HN 0.256 nan 8.240 nan 0.000 0.464 212 P HA 0.080 nan 4.420 nan 0.000 0.231 212 P C 0.900 178.188 177.300 -0.020 0.000 1.168 212 P CA 0.691 63.805 63.100 0.024 0.000 0.779 212 P CB 0.309 32.004 31.700 -0.009 0.000 0.844 213 T N -3.133 111.363 114.554 -0.098 0.000 3.409 213 T HA 0.311 4.657 4.350 -0.007 0.000 0.188 213 T C 0.614 175.244 174.700 -0.117 0.000 0.929 213 T CA 0.363 62.420 62.100 -0.071 0.000 1.184 213 T CB -0.089 68.745 68.868 -0.056 0.000 1.570 213 T HN 0.219 nan 8.240 nan 0.000 0.367 214 S N -0.759 114.836 115.700 -0.174 0.000 2.588 214 S HA 0.766 5.232 4.470 -0.007 0.000 0.269 214 S C -1.627 172.784 174.600 -0.313 0.000 1.157 214 S CA -0.649 57.404 58.200 -0.244 0.000 0.824 214 S CB 1.960 65.067 63.200 -0.156 0.000 1.126 214 S HN 1.026 nan 8.310 nan 0.000 0.464 215 V N 0.627 120.283 119.914 -0.430 0.000 3.048 215 V HA 0.798 4.914 4.120 -0.007 0.000 0.303 215 V C -1.575 174.319 176.094 -0.333 0.000 1.214 215 V CA -0.578 61.491 62.300 -0.384 0.000 0.984 215 V CB 2.214 33.718 31.823 -0.532 0.000 1.054 215 V HN 1.146 nan 8.190 nan 0.000 0.430 216 R N 5.171 125.561 120.500 -0.184 0.000 2.538 216 R HA 0.738 5.073 4.340 -0.007 0.000 0.292 216 R C -1.958 174.311 176.300 -0.052 0.000 1.008 216 R CA -0.390 55.595 56.100 -0.192 0.000 0.896 216 R CB 1.777 31.959 30.300 -0.195 0.000 1.187 216 R HN 0.749 nan 8.270 nan 0.000 0.440 217 F N 2.190 122.028 119.950 -0.186 0.000 2.654 217 F HA 0.491 5.014 4.527 -0.007 0.000 0.308 217 F C -1.995 173.801 175.800 -0.007 0.000 1.108 217 F CA -1.441 56.486 58.000 -0.120 0.000 0.957 217 F CB 0.995 39.961 39.000 -0.057 0.000 1.309 217 F HN 0.315 nan 8.300 nan 0.000 0.446 218 L N 3.972 125.324 121.223 0.214 0.000 2.326 218 L HA 0.516 4.852 4.340 -0.007 0.000 0.278 218 L C -0.940 176.181 176.870 0.419 0.000 1.092 218 L CA -0.509 54.505 54.840 0.290 0.000 0.810 218 L CB 0.661 42.876 42.059 0.261 0.000 1.153 218 L HN 0.675 nan 8.230 nan 0.000 0.439 219 Y N 3.068 123.552 120.300 0.307 0.000 2.468 219 Y HA 0.828 5.373 4.550 -0.007 0.000 0.342 219 Y C -1.090 174.939 175.900 0.214 0.000 1.021 219 Y CA -1.499 56.786 58.100 0.307 0.000 1.079 219 Y CB 1.237 39.876 38.460 0.298 0.000 1.226 219 Y HN 0.260 nan 8.280 nan 0.000 0.460 220 V N 2.881 122.992 119.914 0.327 0.000 2.525 220 V HA 0.845 4.960 4.120 -0.007 0.000 0.299 220 V C -0.459 175.844 176.094 0.349 0.000 1.034 220 V CA -0.685 61.761 62.300 0.243 0.000 0.863 220 V CB 1.006 32.934 31.823 0.176 0.000 0.999 220 V HN 1.140 nan 8.190 nan 0.000 0.423 221 A N 4.106 127.136 122.820 0.349 0.000 2.374 221 A HA 0.908 5.223 4.320 -0.007 0.000 0.317 221 A C -1.768 176.043 177.584 0.380 0.000 1.094 221 A CA -0.594 51.652 52.037 0.349 0.000 0.765 221 A CB 1.530 20.599 19.000 0.114 0.000 1.268 221 A HN 0.960 nan 8.150 nan 0.000 0.438 222 W N 3.801 125.253 121.300 0.253 0.000 2.839 222 W HA 0.627 5.283 4.660 -0.006 0.000 0.334 222 W C -2.744 173.936 176.519 0.267 0.000 1.064 222 W CA -2.114 55.368 57.345 0.229 0.000 1.236 222 W CB 2.076 31.643 29.460 0.178 0.000 1.405 222 W HN 0.493 nan 8.180 nan 0.000 0.478 223 P HA 0.165 nan 4.420 nan 0.000 0.274 223 P C 0.122 177.336 177.300 -0.144 0.000 1.237 223 P CA 0.189 62.708 63.100 -0.969 0.000 0.793 223 P CB 1.155 32.300 31.700 -0.924 0.000 0.977 224 A N 2.039 124.805 122.820 -0.091 0.000 2.014 224 A HA -0.136 4.179 4.320 -0.007 0.000 0.218 224 A C 1.201 178.774 177.584 -0.018 0.000 1.163 224 A CA 1.307 53.378 52.037 0.055 0.000 0.652 224 A CB -1.154 17.876 19.000 0.050 0.000 0.808 224 A HN 0.704 nan 8.150 nan 0.000 0.449 225 N N -0.156 118.502 118.700 -0.070 0.000 2.451 225 N HA -0.022 4.713 4.740 -0.007 0.000 0.264 225 N C 0.933 176.383 175.510 -0.100 0.000 1.167 225 N CA -0.174 52.800 53.050 -0.127 0.000 0.898 225 N CB -0.865 37.570 38.487 -0.088 0.000 1.176 225 N HN 0.794 nan 8.380 nan 0.000 0.507 226 W N -0.137 121.116 121.300 -0.078 0.000 2.402 226 W HA 0.036 4.691 4.660 -0.008 0.000 0.286 226 W C 0.057 176.602 176.519 0.044 0.000 1.221 226 W CA -0.323 57.016 57.345 -0.011 0.000 1.257 226 W CB -0.851 28.640 29.460 0.052 0.000 1.120 226 W HN 0.088 nan 8.180 nan 0.000 0.551 227 Q N 0.000 119.527 119.800 -0.454 0.000 2.315 227 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 227 Q CA 0.000 55.593 55.803 -0.351 0.000 1.022 227 Q CB 0.000 28.329 28.738 -0.681 0.000 1.108 227 Q HN 0.000 nan 8.270 nan 0.000 0.481