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 2cqc_1_A DATA FIRST_RESID 103 DATA SEQUENCE GSSGSSGNRA NPDPNCCLGV FGLSLYTTER DLREVFSKYG PIADVSIVYD DATA SEQUENCE QQSRRSRGFA FVYFENVDDA KEAKERANGM ELDGRRIRVS GPSSG 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 103 G HA2 0.000 nan 3.960 nan 0.000 0.244 103 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 103 G C 0.000 174.899 174.900 -0.001 0.000 0.946 103 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 104 S N 1.537 117.236 115.700 -0.001 0.000 3.486 104 S HA -0.169 4.301 4.470 -0.001 0.000 0.371 104 S C -1.253 173.346 174.600 -0.001 0.000 1.001 104 S CA 0.412 58.612 58.200 -0.001 0.000 1.164 104 S CB 0.033 63.232 63.200 -0.001 0.000 0.911 104 S HN -0.024 8.285 8.310 -0.001 0.000 0.472 105 S N 0.660 116.359 115.700 -0.001 0.000 2.594 105 S HA 0.178 4.647 4.470 -0.001 0.000 0.322 105 S C -0.598 174.001 174.600 -0.002 0.000 1.085 105 S CA -0.233 57.966 58.200 -0.001 0.000 1.116 105 S CB 0.708 63.907 63.200 -0.001 0.000 0.979 105 S HN -0.358 7.941 8.310 -0.001 0.010 0.465 106 G N 4.399 113.198 108.800 -0.002 0.000 2.378 106 G HA2 0.013 3.972 3.960 -0.002 0.000 0.306 106 G HA3 0.013 3.972 3.960 -0.002 0.000 0.306 106 G C -1.532 173.367 174.900 -0.002 0.000 1.413 106 G CA 0.259 45.358 45.100 -0.002 0.000 1.123 106 G HN 0.177 8.466 8.290 -0.001 0.000 0.587 107 S N 1.952 117.651 115.700 -0.002 0.000 2.570 107 S HA 0.486 4.954 4.470 -0.002 0.000 0.270 107 S C 0.065 174.663 174.600 -0.003 0.000 1.149 107 S CA -0.055 58.144 58.200 -0.002 0.000 0.837 107 S CB 1.666 64.865 63.200 -0.002 0.000 1.124 107 S HN 0.150 8.458 8.310 -0.002 0.000 0.465 108 S N 1.843 117.541 115.700 -0.003 0.000 2.931 108 S HA 0.244 4.712 4.470 -0.004 0.000 0.251 108 S C 0.357 174.954 174.600 -0.004 0.000 1.078 108 S CA 0.625 58.823 58.200 -0.004 0.000 0.835 108 S CB 1.549 64.747 63.200 -0.004 0.000 0.798 108 S HN 0.699 9.008 8.310 -0.003 0.000 0.495 109 G N 2.876 111.674 108.800 -0.003 0.000 3.363 109 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.685 109 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.685 109 G C -2.228 172.669 174.900 -0.004 0.000 1.199 109 G CA -0.654 44.444 45.100 -0.003 0.000 0.946 109 G HN -0.283 8.005 8.290 -0.003 0.000 0.558 110 N N -0.200 118.498 118.700 -0.003 0.000 2.336 110 N HA 0.260 4.998 4.740 -0.003 0.000 0.290 110 N C -1.003 174.506 175.510 -0.001 0.000 1.058 110 N CA -0.735 52.314 53.050 -0.002 0.000 0.865 110 N CB 1.712 40.198 38.487 -0.002 0.000 1.581 110 N HN 0.142 8.521 8.380 -0.002 0.000 0.480 111 R N 2.021 122.521 120.500 -0.001 0.000 2.738 111 R HA 0.178 4.518 4.340 0.001 0.000 0.275 111 R C -0.825 175.476 176.300 0.002 0.000 1.121 111 R CA 0.051 56.152 56.100 0.000 0.000 1.207 111 R CB 0.439 30.739 30.300 0.000 0.000 1.141 111 R HN 0.320 8.589 8.270 -0.002 0.000 0.571 112 A N 0.562 123.384 122.820 0.003 0.000 1.971 112 A HA 0.062 4.384 4.320 0.004 0.000 0.200 112 A C -0.044 177.544 177.584 0.006 0.000 1.658 112 A CA 0.107 52.147 52.037 0.004 0.000 0.962 112 A CB 0.095 19.098 19.000 0.004 0.000 1.053 112 A HN 0.593 8.745 8.150 0.004 0.000 0.533 113 N N 1.660 120.364 118.700 0.007 0.000 2.513 113 N HA 0.195 4.941 4.740 0.010 0.000 0.274 113 N C -2.582 172.935 175.510 0.011 0.000 1.189 113 N CA -1.607 51.449 53.050 0.010 0.000 0.975 113 N CB 0.130 38.623 38.487 0.011 0.000 1.157 113 N HN -0.030 8.354 8.380 0.007 0.000 0.465 114 P HA -0.132 4.297 4.420 0.014 0.000 0.266 114 P C -1.160 176.152 177.300 0.020 0.000 1.419 114 P CA -0.178 62.932 63.100 0.017 0.000 1.112 114 P CB -0.303 31.410 31.700 0.021 0.000 1.438 115 D N 5.322 125.731 120.400 0.015 0.000 2.419 115 D HA -0.050 4.601 4.640 0.018 0.000 0.236 115 D C 0.412 176.726 176.300 0.023 0.000 1.165 115 D CA -0.470 53.540 54.000 0.016 0.000 0.882 115 D CB 0.677 41.482 40.800 0.008 0.000 1.201 115 D HN -0.381 7.996 8.370 0.011 0.000 0.443 116 P HA -0.089 4.364 4.420 0.055 0.000 0.239 116 P C 0.226 177.546 177.300 0.032 0.000 1.184 116 P CA 0.921 64.046 63.100 0.043 0.000 0.760 116 P CB 0.373 32.102 31.700 0.050 0.000 0.884 117 N N 0.217 118.924 118.700 0.012 0.000 2.112 117 N HA -0.393 4.337 4.740 -0.016 0.000 0.200 117 N C 1.386 176.885 175.510 -0.018 0.000 1.011 117 N CA 3.721 56.764 53.050 -0.011 0.000 0.891 117 N CB -0.387 38.087 38.487 -0.023 0.000 1.060 117 N HN 0.151 8.438 8.380 0.011 0.099 0.478 118 C N -1.133 118.167 119.300 -0.000 0.000 2.353 118 C HA -0.354 4.082 4.460 -0.039 0.000 0.272 118 C C 0.437 175.448 174.990 0.035 0.000 1.165 118 C CA 2.425 61.450 59.018 0.011 0.000 1.786 118 C CB -0.062 27.717 27.740 0.064 0.000 2.071 118 C HN -0.087 8.153 8.230 0.009 -0.005 0.451 119 C N 1.791 121.134 119.300 0.072 0.000 2.409 119 C HA -0.294 4.247 4.460 0.136 0.000 0.398 119 C C -1.664 173.328 174.990 0.003 0.000 1.507 119 C CA 2.121 61.190 59.018 0.084 0.000 1.460 119 C CB -0.319 27.487 27.740 0.110 0.000 2.472 119 C HN -0.256 7.942 8.230 0.076 0.077 0.614 120 L N 8.529 129.737 121.223 -0.024 0.000 2.341 120 L HA 0.454 4.730 4.340 -0.107 0.000 0.278 120 L C -1.835 174.918 176.870 -0.195 0.000 1.005 120 L CA -1.157 53.635 54.840 -0.080 0.000 0.818 120 L CB 3.782 45.853 42.059 0.019 0.000 1.259 120 L HN -0.540 7.686 8.230 -0.007 0.000 0.418 121 G N 3.946 112.555 108.800 -0.318 0.000 2.542 121 G HA2 0.737 4.461 3.960 -0.560 0.000 0.311 121 G HA3 0.737 4.294 3.960 -0.672 0.000 0.311 121 G C -2.867 171.585 174.900 -0.747 0.000 1.298 121 G CA -0.946 43.806 45.100 -0.581 0.000 0.973 121 G HN 0.330 8.447 8.290 -0.288 0.000 0.487 122 V N 2.844 122.341 119.914 -0.696 0.000 2.513 122 V HA 0.847 4.810 4.120 -0.539 -0.166 0.299 122 V C -1.210 174.609 176.094 -0.459 0.000 1.035 122 V CA -1.164 60.818 62.300 -0.530 0.000 0.889 122 V CB 2.108 33.788 31.823 -0.237 0.000 0.988 122 V HN 0.211 8.023 8.190 -0.630 0.000 0.440 123 F N 3.783 123.704 119.950 -0.049 0.000 2.556 123 F HA 0.617 5.257 4.527 0.018 -0.102 0.327 123 F C 0.729 176.530 175.800 0.003 0.000 1.059 123 F CA -3.048 54.943 58.000 -0.015 0.000 0.953 123 F CB 2.914 41.895 39.000 -0.032 0.000 1.227 123 F HN 0.821 8.846 8.300 -0.262 0.117 0.478 124 G N 0.670 109.614 108.800 0.241 0.000 2.325 124 G HA2 -0.446 3.582 3.960 0.114 0.000 0.274 124 G HA3 -0.446 3.581 3.960 0.111 0.000 0.274 124 G C -1.266 173.676 174.900 0.070 0.000 0.921 124 G CA 0.534 45.710 45.100 0.126 0.000 1.340 124 G HN 0.160 8.626 8.290 0.294 0.000 0.447 125 L N 0.042 121.290 121.223 0.041 0.000 2.472 125 L HA 0.027 4.363 4.340 -0.006 0.000 0.256 125 L C 0.336 177.186 176.870 -0.035 0.000 1.111 125 L CA -0.495 54.337 54.840 -0.013 0.000 0.800 125 L CB 1.414 43.437 42.059 -0.060 0.000 1.286 125 L HN -0.692 7.474 8.230 0.058 0.099 0.479 126 S N -1.401 114.252 115.700 -0.079 0.000 2.593 126 S HA 0.077 4.489 4.470 -0.097 0.000 0.269 126 S C 1.489 176.009 174.600 -0.133 0.000 1.334 126 S CA -0.310 57.810 58.200 -0.134 0.000 1.015 126 S CB 0.546 63.606 63.200 -0.234 0.000 0.912 126 S HN -0.020 8.241 8.310 -0.083 0.000 0.541 127 L N 1.615 122.764 121.223 -0.124 0.000 1.957 127 L HA -0.373 3.994 4.340 0.044 0.000 0.228 127 L C 0.289 177.202 176.870 0.071 0.000 1.086 127 L CA 3.593 58.441 54.840 0.014 0.000 0.796 127 L CB -0.067 42.083 42.059 0.152 0.000 0.900 127 L HN 0.514 8.660 8.230 -0.140 0.000 0.439 128 Y N -6.023 114.300 120.300 0.039 0.000 2.595 128 Y HA 0.097 4.694 4.550 0.077 0.000 0.336 128 Y C -1.302 174.627 175.900 0.049 0.000 0.996 128 Y CA -2.638 55.495 58.100 0.054 0.000 1.260 128 Y CB -2.044 36.442 38.460 0.044 0.000 1.108 128 Y HN -0.524 7.428 8.280 -0.546 0.000 0.509 129 T N 7.688 122.276 114.554 0.056 0.000 2.809 129 T HA 0.283 4.625 4.350 -0.013 0.000 0.284 129 T C -0.807 173.934 174.700 0.069 0.000 0.992 129 T CA -0.898 61.202 62.100 -0.000 0.000 0.957 129 T CB 1.710 70.528 68.868 -0.083 0.000 0.942 129 T HN -0.227 8.070 8.240 0.095 0.000 0.439 130 T N 2.648 117.254 114.554 0.086 0.000 2.940 130 T HA 0.615 5.094 4.350 0.214 0.000 0.288 130 T C 0.810 175.536 174.700 0.044 0.000 1.033 130 T CA -2.763 59.410 62.100 0.122 0.000 1.033 130 T CB 2.823 71.766 68.868 0.125 0.000 1.079 130 T HN 0.191 8.471 8.240 0.067 0.000 0.496 131 E N 2.585 122.816 120.200 0.052 0.000 2.233 131 E HA -0.442 3.881 4.350 -0.046 0.000 0.199 131 E C 1.849 178.441 176.600 -0.014 0.000 1.004 131 E CA 4.245 60.644 56.400 -0.001 0.000 0.819 131 E CB -0.644 29.071 29.700 0.025 0.000 0.738 131 E HN 0.718 9.146 8.360 0.113 0.000 0.478 132 R N -2.200 118.308 120.500 0.013 0.000 2.061 132 R HA -0.250 4.091 4.340 0.003 0.000 0.230 132 R C 2.065 178.369 176.300 0.006 0.000 1.140 132 R CA 2.791 58.898 56.100 0.010 0.000 0.940 132 R CB -0.648 29.666 30.300 0.024 0.000 0.839 132 R HN -0.063 8.183 8.270 0.035 0.045 0.429 133 D N 0.137 120.546 120.400 0.015 0.000 2.108 133 D HA -0.281 4.374 4.640 0.026 0.000 0.190 133 D C 2.530 178.835 176.300 0.009 0.000 0.995 133 D CA 3.402 57.412 54.000 0.017 0.000 0.834 133 D CB -0.634 40.176 40.800 0.018 0.000 0.967 133 D HN -0.778 7.608 8.370 0.027 0.000 0.446 134 L N -0.546 120.653 121.223 -0.039 0.000 1.963 134 L HA -0.568 3.760 4.340 -0.020 0.000 0.220 134 L C 1.847 178.664 176.870 -0.089 0.000 1.076 134 L CA 3.765 58.537 54.840 -0.114 0.000 0.772 134 L CB -0.373 41.514 42.059 -0.286 0.000 0.892 134 L HN -0.590 7.611 8.230 -0.048 0.000 0.435 135 R N -1.668 118.763 120.500 -0.115 0.000 2.153 135 R HA -0.512 3.761 4.340 -0.112 0.000 0.252 135 R C 2.555 178.870 176.300 0.025 0.000 1.158 135 R CA 3.416 59.476 56.100 -0.066 0.000 0.975 135 R CB -0.431 29.835 30.300 -0.058 0.000 0.871 135 R HN -0.354 7.842 8.270 -0.122 0.000 0.450 136 E N -1.289 118.929 120.200 0.030 0.000 2.046 136 E HA -0.245 4.119 4.350 0.024 0.000 0.190 136 E C 2.562 179.198 176.600 0.060 0.000 0.982 136 E CA 2.878 59.299 56.400 0.036 0.000 0.800 136 E CB 0.144 29.857 29.700 0.022 0.000 0.756 136 E HN -0.277 7.972 8.360 0.013 0.119 0.449 137 V N -0.113 119.872 119.914 0.118 0.000 2.490 137 V HA -0.402 3.732 4.120 0.023 0.000 0.250 137 V C 2.047 178.232 176.094 0.152 0.000 1.061 137 V CA 3.844 66.228 62.300 0.140 0.000 1.064 137 V CB 0.032 32.002 31.823 0.244 0.000 0.670 137 V HN 0.280 8.360 8.190 0.113 0.177 0.461 138 F N -3.442 116.502 119.950 -0.009 0.000 2.387 138 F HA -0.059 4.602 4.527 0.222 0.000 0.294 138 F C 2.170 177.994 175.800 0.040 0.000 1.093 138 F CA 0.782 58.862 58.000 0.133 0.000 1.420 138 F CB -0.064 39.067 39.000 0.219 0.000 1.086 138 F HN 0.249 8.848 8.300 0.527 0.017 0.531 139 S N 0.702 116.501 115.700 0.165 0.000 2.413 139 S HA -0.407 4.269 4.470 0.092 -0.150 0.237 139 S C 1.144 175.751 174.600 0.013 0.000 1.044 139 S CA 2.983 61.227 58.200 0.072 0.000 1.024 139 S CB -0.201 63.017 63.200 0.030 0.000 0.829 139 S HN 0.065 8.289 8.310 0.175 0.191 0.475 140 K N -1.430 118.902 120.400 -0.114 0.000 2.063 140 K HA -0.303 3.954 4.320 -0.106 0.000 0.208 140 K C 2.716 179.230 176.600 -0.145 0.000 1.048 140 K CA 2.120 58.289 56.287 -0.197 0.000 0.928 140 K CB -0.435 31.846 32.500 -0.366 0.000 0.713 140 K HN -0.777 7.363 8.250 -0.134 0.030 0.442 141 Y N -0.118 120.206 120.300 0.040 0.000 2.145 141 Y HA -0.282 4.275 4.550 0.012 0.000 0.286 141 Y C 0.981 176.930 175.900 0.082 0.000 1.145 141 Y CA 2.111 60.238 58.100 0.045 0.000 1.148 141 Y CB 0.546 39.038 38.460 0.053 0.000 0.981 141 Y HN -0.193 7.735 8.280 -0.420 0.100 0.507 142 G N -5.927 103.038 108.800 0.275 0.000 2.340 142 G HA2 0.173 4.214 3.960 0.136 0.000 0.299 142 G HA3 0.173 4.320 3.960 0.224 -0.053 0.299 142 G C -3.511 171.486 174.900 0.161 0.000 1.291 142 G CA -0.498 44.721 45.100 0.198 0.000 0.841 142 G HN -0.776 7.694 8.290 0.300 0.000 0.500 143 P HA 0.170 4.616 4.420 0.043 0.000 0.271 143 P C -1.426 175.891 177.300 0.028 0.000 1.220 143 P CA 0.069 63.210 63.100 0.069 0.000 0.768 143 P CB 0.722 32.462 31.700 0.067 0.000 0.848 144 I N 1.082 121.611 120.570 -0.068 0.000 2.577 144 I HA -0.032 3.898 4.170 -0.401 0.000 0.305 144 I C 0.180 176.229 176.117 -0.114 0.000 0.986 144 I CA -1.056 60.105 61.300 -0.232 0.000 1.189 144 I CB 2.623 40.441 38.000 -0.303 0.000 1.355 144 I HN -0.107 8.079 8.210 -0.039 0.000 0.476 145 A N 6.023 128.781 122.820 -0.103 0.000 1.862 145 A HA 0.114 4.433 4.320 -0.002 0.000 0.211 145 A C -0.300 177.280 177.584 -0.006 0.000 1.220 145 A CA 1.482 53.514 52.037 -0.008 0.000 0.616 145 A CB 1.009 20.045 19.000 0.061 0.000 0.878 145 A HN 0.509 8.541 8.150 -0.196 0.000 0.453 146 D N -5.545 114.876 120.400 0.035 0.000 2.622 146 D HA 0.260 4.908 4.640 0.013 0.000 0.255 146 D C -2.455 173.930 176.300 0.143 0.000 1.246 146 D CA 0.023 54.062 54.000 0.065 0.000 0.795 146 D CB 4.250 45.065 40.800 0.025 0.000 1.369 146 D HN -0.410 7.995 8.370 0.059 0.000 0.425 147 V N -0.289 119.687 119.914 0.103 0.000 2.668 147 V HA 0.447 4.771 4.120 0.093 -0.148 0.304 147 V C -1.184 174.975 176.094 0.108 0.000 1.071 147 V CA -1.110 61.233 62.300 0.071 0.000 0.894 147 V CB 3.167 34.957 31.823 -0.055 0.000 1.008 147 V HN 0.205 8.436 8.190 0.068 0.000 0.425 148 S N 8.001 123.796 115.700 0.160 0.000 2.789 148 S HA 0.347 4.880 4.470 0.105 0.000 0.286 148 S C -1.779 172.888 174.600 0.112 0.000 1.153 148 S CA -1.048 57.241 58.200 0.148 0.000 1.084 148 S CB 1.597 64.915 63.200 0.196 0.000 1.036 148 S HN 0.605 9.019 8.310 0.173 0.000 0.484 149 I N 4.973 125.535 120.570 -0.015 0.000 2.385 149 I HA -0.092 4.000 4.170 -0.129 0.000 0.294 149 I C -0.850 175.042 176.117 -0.375 0.000 0.988 149 I CA -0.411 60.760 61.300 -0.216 0.000 1.265 149 I CB 1.069 38.839 38.000 -0.384 0.000 1.388 149 I HN 0.319 8.671 8.210 0.015 -0.134 0.480 150 V N 7.207 126.869 119.914 -0.420 0.000 2.614 150 V HA 0.000 4.008 4.120 -0.187 0.000 0.291 150 V C -1.278 174.411 176.094 -0.676 0.000 1.049 150 V CA -0.528 61.495 62.300 -0.463 0.000 1.038 150 V CB 0.535 31.957 31.823 -0.669 0.000 0.980 150 V HN 0.052 8.021 8.190 -0.369 0.000 0.481 151 Y N 4.487 124.691 120.300 -0.161 0.000 2.621 151 Y HA 0.064 4.607 4.550 -0.134 -0.073 0.334 151 Y C -0.375 175.491 175.900 -0.057 0.000 1.074 151 Y CA -1.178 56.858 58.100 -0.106 0.000 1.149 151 Y CB 3.950 42.380 38.460 -0.050 0.000 1.302 151 Y HN 0.019 8.311 8.280 0.020 0.000 0.501 152 D N -0.637 119.864 120.400 0.168 0.000 2.437 152 D HA 0.189 4.895 4.640 0.111 0.000 0.259 152 D C 0.116 176.475 176.300 0.099 0.000 1.118 152 D CA -1.524 52.545 54.000 0.115 0.000 1.017 152 D CB 2.585 43.444 40.800 0.099 0.000 1.120 152 D HN 0.019 8.524 8.370 0.226 0.000 0.541 153 Q N -0.819 119.027 119.800 0.077 0.000 2.297 153 Q HA -0.059 4.310 4.340 0.049 0.000 0.203 153 Q C 0.790 176.815 176.000 0.041 0.000 0.931 153 Q CA 1.726 57.562 55.803 0.054 0.000 0.885 153 Q CB 0.499 29.267 28.738 0.050 0.000 0.991 153 Q HN 0.175 8.493 8.270 0.080 0.000 0.498 154 Q N -2.256 117.572 119.800 0.046 0.000 2.103 154 Q HA 0.010 4.367 4.340 0.029 0.000 0.193 154 Q C 0.540 176.563 176.000 0.038 0.000 0.986 154 Q CA 0.177 56.002 55.803 0.037 0.000 0.834 154 Q CB 0.509 29.269 28.738 0.037 0.000 0.915 154 Q HN -0.160 8.282 8.270 0.056 -0.139 0.483 155 S N 0.582 116.312 115.700 0.049 0.000 2.549 155 S HA -0.045 4.450 4.470 0.042 0.000 0.286 155 S C 1.020 175.655 174.600 0.058 0.000 1.314 155 S CA 0.693 58.925 58.200 0.052 0.000 1.062 155 S CB 0.916 64.154 63.200 0.063 0.000 0.865 155 S HN -0.498 8.020 8.310 0.054 -0.176 0.498 156 R N 3.375 123.902 120.500 0.045 0.000 3.732 156 R HA 0.081 4.432 4.340 0.018 0.000 0.258 156 R C -0.847 175.495 176.300 0.071 0.000 1.661 156 R CA -0.430 55.689 56.100 0.032 0.000 1.424 156 R CB -1.469 28.833 30.300 0.003 0.000 1.308 156 R HN 0.563 8.856 8.270 0.038 0.000 0.634 157 R N -2.206 118.369 120.500 0.125 0.000 2.836 157 R HA 0.404 4.868 4.340 0.207 0.000 0.269 157 R C -1.158 175.279 176.300 0.228 0.000 1.010 157 R CA -2.213 53.996 56.100 0.181 0.000 0.930 157 R CB 3.870 34.256 30.300 0.145 0.000 1.218 157 R HN -0.569 7.658 8.270 0.116 0.113 0.473 158 S N 0.707 116.529 115.700 0.202 0.000 2.561 158 S HA -0.246 4.125 4.470 -0.165 0.000 0.294 158 S C 0.531 175.085 174.600 -0.077 0.000 1.294 158 S CA 1.244 59.422 58.200 -0.037 0.000 1.055 158 S CB 0.370 63.486 63.200 -0.140 0.000 0.819 158 S HN 0.012 8.452 8.310 0.216 0.000 0.503 159 R N 5.798 126.155 120.500 -0.238 0.000 2.062 159 R HA -0.133 4.198 4.340 -0.015 0.000 0.231 159 R C 1.100 177.370 176.300 -0.050 0.000 1.136 159 R CA 1.732 57.728 56.100 -0.172 0.000 0.948 159 R CB 0.489 30.512 30.300 -0.463 0.000 0.845 159 R HN 0.337 8.348 8.270 -0.432 0.000 0.430 160 G N -4.367 104.342 108.800 -0.153 0.000 3.272 160 G HA2 -0.087 3.892 3.960 0.031 0.000 0.219 160 G HA3 -0.087 4.007 3.960 0.223 0.000 0.219 160 G C -2.465 172.573 174.900 0.230 0.000 0.952 160 G CA -0.388 44.770 45.100 0.097 0.000 0.833 160 G HN -0.047 7.989 8.290 -0.423 0.000 0.608 161 F N -3.082 116.873 119.950 0.008 0.000 2.565 161 F HA 1.011 5.760 4.527 0.070 -0.180 0.313 161 F C -2.551 173.208 175.800 -0.068 0.000 1.091 161 F CA -4.006 54.013 58.000 0.032 0.000 0.915 161 F CB 1.811 40.879 39.000 0.112 0.000 1.208 161 F HN -0.903 6.962 8.300 -0.724 0.000 0.453 162 A N -0.357 122.390 122.820 -0.121 0.000 2.527 162 A HA 0.515 4.837 4.320 0.005 0.000 0.293 162 A C -2.565 174.801 177.584 -0.364 0.000 1.117 162 A CA -1.414 50.529 52.037 -0.156 0.000 0.723 162 A CB 3.937 22.822 19.000 -0.191 0.000 1.313 162 A HN 0.822 8.891 8.150 -0.134 0.000 0.411 163 F N -1.839 118.020 119.950 -0.152 0.000 2.460 163 F HA 0.348 4.694 4.527 -0.303 0.000 0.341 163 F C -1.378 174.134 175.800 -0.480 0.000 1.130 163 F CA -1.086 56.731 58.000 -0.305 0.000 0.962 163 F CB 3.003 41.872 39.000 -0.219 0.000 1.171 163 F HN 0.408 8.748 8.300 0.245 0.107 0.436 164 V N 3.438 123.114 119.914 -0.397 0.000 2.357 164 V HA 0.293 4.274 4.120 -0.232 0.000 0.284 164 V C -1.514 174.418 176.094 -0.269 0.000 1.018 164 V CA -1.198 60.920 62.300 -0.303 0.000 0.841 164 V CB 1.108 32.808 31.823 -0.204 0.000 0.991 164 V HN 0.248 8.218 8.190 -0.365 0.000 0.437 165 Y N 5.049 125.390 120.300 0.067 0.000 2.360 165 Y HA 0.202 4.919 4.550 0.279 0.000 0.337 165 Y C -0.848 175.088 175.900 0.061 0.000 1.039 165 Y CA -1.450 56.740 58.100 0.149 0.000 1.109 165 Y CB 1.431 39.946 38.460 0.091 0.000 1.201 165 Y HN 0.145 8.514 8.280 0.149 0.000 0.458 166 F N 1.408 121.464 119.950 0.177 0.000 2.535 166 F HA 0.079 4.683 4.527 0.128 0.000 0.367 166 F C 0.092 175.957 175.800 0.107 0.000 1.096 166 F CA -0.917 57.159 58.000 0.126 0.000 1.088 166 F CB 2.763 41.819 39.000 0.093 0.000 1.387 166 F HN 0.242 8.924 8.300 0.637 0.000 0.494 167 E N -0.865 119.504 120.200 0.283 0.000 2.076 167 E HA -0.192 4.237 4.350 0.131 0.000 0.190 167 E C -0.288 176.402 176.600 0.150 0.000 0.979 167 E CA 1.394 57.895 56.400 0.167 0.000 0.807 167 E CB 0.964 30.741 29.700 0.128 0.000 0.761 167 E HN 0.038 8.829 8.360 0.341 -0.227 0.454 168 N N -3.481 115.315 118.700 0.161 0.000 2.697 168 N HA 0.098 4.892 4.740 0.090 0.000 0.272 168 N C 0.232 175.783 175.510 0.068 0.000 1.381 168 N CA -0.987 52.122 53.050 0.098 0.000 0.797 168 N CB 2.734 41.261 38.487 0.067 0.000 1.523 168 N HN -0.808 7.699 8.380 0.211 0.000 0.518 169 V N 2.364 122.294 119.914 0.027 0.000 2.220 169 V HA -0.446 3.659 4.120 -0.025 0.000 0.246 169 V C 1.825 177.877 176.094 -0.069 0.000 1.049 169 V CA 4.255 66.543 62.300 -0.020 0.000 1.003 169 V CB -0.320 31.494 31.823 -0.014 0.000 0.634 169 V HN 0.294 8.503 8.190 0.033 0.000 0.444 170 D N -1.782 118.592 120.400 -0.044 0.000 2.190 170 D HA -0.337 4.255 4.640 -0.079 0.000 0.200 170 D C 1.579 177.831 176.300 -0.079 0.000 0.992 170 D CA 3.864 57.828 54.000 -0.059 0.000 0.854 170 D CB -0.300 40.484 40.800 -0.027 0.000 0.936 170 D HN 0.348 8.706 8.370 -0.019 0.000 0.462 171 D N -4.299 116.081 120.400 -0.033 0.000 2.264 171 D HA -0.222 4.442 4.640 0.040 0.000 0.208 171 D C 0.702 176.875 176.300 -0.210 0.000 0.966 171 D CA 2.305 56.318 54.000 0.021 0.000 0.864 171 D CB -0.021 40.884 40.800 0.176 0.000 0.933 171 D HN 0.130 8.391 8.370 -0.000 0.108 0.499 172 A N -1.078 121.454 122.820 -0.480 0.000 1.901 172 A HA -0.126 2.654 4.320 -2.567 0.000 0.210 172 A C 1.653 178.820 177.584 -0.695 0.000 1.208 172 A CA 2.370 53.721 52.037 -1.143 0.000 0.644 172 A CB 0.503 19.042 19.000 -0.769 0.000 0.863 172 A HN -0.131 7.676 8.150 -0.264 0.185 0.454 173 K N -0.679 119.491 120.400 -0.383 0.000 2.107 173 K HA -0.494 3.668 4.320 -0.264 0.000 0.211 173 K C 2.091 178.509 176.600 -0.304 0.000 1.049 173 K CA 3.856 59.977 56.287 -0.278 0.000 0.927 173 K CB -0.315 32.079 32.500 -0.176 0.000 0.714 173 K HN -0.209 7.858 8.250 -0.305 0.000 0.452 174 E N -2.766 117.258 120.200 -0.292 0.000 2.108 174 E HA -0.388 3.834 4.350 -0.214 0.000 0.203 174 E C 2.290 178.585 176.600 -0.508 0.000 1.022 174 E CA 2.795 59.025 56.400 -0.283 0.000 0.823 174 E CB -0.576 29.028 29.700 -0.160 0.000 0.744 174 E HN -0.590 7.604 8.360 -0.263 0.008 0.456 175 A N -0.602 121.842 122.820 -0.626 0.000 1.878 175 A HA -0.127 3.314 4.320 -1.466 0.000 0.213 175 A C 1.311 178.576 177.584 -0.533 0.000 1.192 175 A CA 1.894 53.416 52.037 -0.858 0.000 0.619 175 A CB -0.485 18.188 19.000 -0.545 0.000 0.837 175 A HN 0.095 7.810 8.150 -0.561 0.099 0.446 176 K N -1.655 118.511 120.400 -0.389 0.000 2.242 176 K HA -0.428 3.769 4.320 -0.204 0.000 0.206 176 K C 2.406 178.870 176.600 -0.227 0.000 1.045 176 K CA 3.221 59.352 56.287 -0.259 0.000 0.930 176 K CB -0.154 32.205 32.500 -0.236 0.000 0.726 176 K HN -0.079 7.898 8.250 -0.456 0.000 0.462 177 E N -4.329 115.714 120.200 -0.261 0.000 2.307 177 E HA -0.018 4.240 4.350 -0.153 0.000 0.195 177 E C 1.307 177.780 176.600 -0.211 0.000 0.975 177 E CA 1.711 57.992 56.400 -0.199 0.000 0.878 177 E CB 0.160 29.757 29.700 -0.171 0.000 0.845 177 E HN -0.203 7.917 8.360 -0.322 0.047 0.488 178 R N -1.886 118.413 120.500 -0.335 0.000 2.609 178 R HA 0.105 4.347 4.340 -0.164 0.000 0.326 178 R C -0.507 175.610 176.300 -0.304 0.000 1.090 178 R CA -0.521 55.399 56.100 -0.302 0.000 1.072 178 R CB 0.130 30.206 30.300 -0.372 0.000 1.330 178 R HN -0.123 7.746 8.270 -0.454 0.128 0.572 179 A N -3.995 118.663 122.820 -0.271 0.000 1.975 179 A HA 0.273 4.482 4.320 -0.185 0.000 0.197 179 A C -1.872 175.667 177.584 -0.075 0.000 1.537 179 A CA -0.059 51.864 52.037 -0.189 0.000 0.972 179 A CB 2.320 21.207 19.000 -0.187 0.000 1.019 179 A HN -0.242 7.673 8.150 -0.248 0.087 0.488 180 N N -0.443 118.206 118.700 -0.085 0.000 2.359 180 N HA -0.310 4.489 4.740 -0.039 -0.083 0.261 180 N C 0.600 176.093 175.510 -0.027 0.000 1.267 180 N CA 0.946 53.967 53.050 -0.050 0.000 0.864 180 N CB -0.653 37.800 38.487 -0.055 0.000 1.063 180 N HN -0.704 7.604 8.380 -0.120 0.000 0.474 181 G N 0.093 108.889 108.800 -0.006 0.000 2.369 181 G HA2 -0.342 3.690 3.960 0.013 0.000 0.286 181 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.286 181 G C -1.036 173.865 174.900 0.001 0.000 0.938 181 G CA 0.719 45.821 45.100 0.003 0.000 1.271 181 G HN 0.025 8.315 8.290 0.001 0.000 0.488 182 M N -2.738 116.868 119.600 0.010 0.000 2.383 182 M HA 0.385 4.868 4.480 0.006 0.000 0.325 182 M C -1.228 175.085 176.300 0.023 0.000 1.092 182 M CA -1.173 54.135 55.300 0.014 0.000 0.961 182 M CB 3.193 35.802 32.600 0.015 0.000 1.672 182 M HN -0.554 7.747 8.290 0.018 0.000 0.438 183 E N 4.595 124.805 120.200 0.016 0.000 2.299 183 E HA 0.026 4.383 4.350 0.012 0.000 0.272 183 E C -1.526 175.085 176.600 0.018 0.000 1.043 183 E CA 0.295 56.703 56.400 0.014 0.000 0.895 183 E CB 0.606 30.311 29.700 0.008 0.000 1.011 183 E HN 0.314 8.681 8.360 0.012 0.000 0.432 184 L N 8.075 129.307 121.223 0.015 0.000 2.446 184 L HA 0.356 4.708 4.340 0.019 0.000 0.268 184 L C -1.398 175.461 176.870 -0.019 0.000 0.975 184 L CA -0.171 54.676 54.840 0.013 0.000 0.848 184 L CB 2.214 44.296 42.059 0.039 0.000 1.225 184 L HN 0.366 8.487 8.230 0.008 0.114 0.410 185 D N 5.348 125.737 120.400 -0.020 0.000 2.751 185 D HA -0.342 4.290 4.640 -0.014 0.000 0.233 185 D C 0.349 176.627 176.300 -0.037 0.000 1.149 185 D CA 1.300 55.276 54.000 -0.039 0.000 0.682 185 D CB -1.068 39.669 40.800 -0.106 0.000 1.068 185 D HN 0.749 9.116 8.370 -0.004 0.000 0.429 186 G N -6.193 102.598 108.800 -0.014 0.000 2.320 186 G HA2 -0.421 3.540 3.960 0.002 0.000 0.242 186 G HA3 -0.421 3.538 3.960 -0.002 0.000 0.242 186 G C -0.613 174.280 174.900 -0.010 0.000 1.033 186 G CA 0.108 45.204 45.100 -0.006 0.000 0.620 186 G HN 0.079 8.350 8.290 -0.007 0.015 0.517 187 R N 2.629 123.113 120.500 -0.027 0.000 2.294 187 R HA 0.166 4.501 4.340 -0.010 0.000 0.319 187 R C -0.587 175.709 176.300 -0.007 0.000 0.984 187 R CA -1.849 54.238 56.100 -0.021 0.000 0.861 187 R CB 0.584 30.857 30.300 -0.045 0.000 1.104 187 R HN -0.099 7.952 8.270 -0.044 0.193 0.451 188 R N 3.667 124.170 120.500 0.005 0.000 2.390 188 R HA 0.274 4.834 4.340 0.016 -0.210 0.291 188 R C -0.042 176.272 176.300 0.023 0.000 1.070 188 R CA 0.361 56.470 56.100 0.015 0.000 1.014 188 R CB 0.805 31.114 30.300 0.015 0.000 1.007 188 R HN 0.325 8.598 8.270 0.005 0.000 0.466 189 I N -0.955 119.635 120.570 0.033 0.000 2.797 189 I HA 0.725 5.132 4.170 0.045 -0.210 0.307 189 I C -1.637 174.504 176.117 0.041 0.000 1.033 189 I CA -2.475 58.851 61.300 0.043 0.000 1.071 189 I CB 3.446 41.478 38.000 0.054 0.000 1.255 189 I HN 0.513 8.744 8.210 0.036 0.000 0.445 190 R N 1.226 121.753 120.500 0.044 0.000 2.787 190 R HA 0.493 4.928 4.340 0.016 -0.086 0.271 190 R C -1.722 174.540 176.300 -0.063 0.000 0.993 190 R CA -2.184 53.932 56.100 0.027 0.000 0.993 190 R CB 3.720 34.075 30.300 0.092 0.000 1.155 190 R HN 0.192 8.500 8.270 0.062 0.000 0.486 191 V N 2.649 122.507 119.914 -0.094 0.000 2.735 191 V HA 0.767 4.850 4.120 -0.355 -0.175 0.310 191 V C -1.182 174.793 176.094 -0.198 0.000 1.061 191 V CA -1.097 61.081 62.300 -0.204 0.000 0.913 191 V CB 3.491 35.245 31.823 -0.116 0.000 1.005 191 V HN 0.217 8.379 8.190 -0.047 0.000 0.428 192 S N 3.845 119.352 115.700 -0.322 0.000 2.720 192 S HA 0.332 4.761 4.470 -0.069 0.000 0.287 192 S C -1.989 172.526 174.600 -0.141 0.000 1.168 192 S CA -1.129 56.983 58.200 -0.147 0.000 0.832 192 S CB 2.273 65.516 63.200 0.071 0.000 1.166 192 S HN 0.831 8.841 8.310 -0.500 0.000 0.493 193 G N 0.084 108.859 108.800 -0.041 0.000 3.748 193 G HA2 0.091 4.033 3.960 -0.030 0.000 0.292 193 G HA3 0.091 4.021 3.960 -0.049 0.000 0.292 193 G C -1.800 173.107 174.900 0.011 0.000 3.340 193 G CA -0.337 44.746 45.100 -0.028 0.000 0.603 193 G HN 0.156 8.448 8.290 0.004 0.000 0.290 194 P HA 0.389 4.830 4.420 0.035 0.000 0.296 194 P C -1.549 175.775 177.300 0.039 0.000 1.295 194 P CA -0.522 62.605 63.100 0.045 0.000 0.754 194 P CB 1.711 33.450 31.700 0.065 0.000 1.311 195 S N -4.494 111.228 115.700 0.037 0.000 2.830 195 S HA 0.015 4.506 4.470 0.036 0.000 0.249 195 S C 0.231 174.855 174.600 0.040 0.000 1.084 195 S CA 0.256 58.477 58.200 0.034 0.000 0.852 195 S CB 0.699 63.913 63.200 0.023 0.000 0.802 195 S HN -0.056 8.275 8.310 0.036 0.000 0.481 196 S N 3.177 118.900 115.700 0.038 0.000 2.422 196 S HA 0.217 4.711 4.470 0.038 0.000 0.308 196 S C -0.555 174.074 174.600 0.048 0.000 1.097 196 S CA -0.144 58.078 58.200 0.038 0.000 1.099 196 S CB 0.063 63.279 63.200 0.026 0.000 0.976 196 S HN -0.206 8.124 8.310 0.034 0.000 0.471 197 G N 0.000 108.835 108.800 0.058 0.000 5.446 197 G HA2 0.000 nan 3.960 nan 0.000 0.244 197 G HA3 0.000 4.019 3.960 0.098 0.000 0.244 197 G CA 0.000 45.143 45.100 0.072 0.000 0.502 197 G HN 0.000 8.323 8.290 0.055 0.000 0.925