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 2e7g_1_A DATA FIRST_RESID 79 DATA SEQUENCE GSSGSSGRKE DHARLRALNG LLYKALTDLL CTPEVSQELY DLNVELSKVS DATA SEQUENCE LTPDFSACRA YWKTTLSAEQ NAHMEAVLQR SAAHMRHLLM SQQTLRNVPP DATA SEQUENCE IVFVQDKGNA ALAELDQLLA VADSGPSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 79 G HA2 0.000 nan 3.960 nan 0.000 0.244 79 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 79 G C 0.000 174.895 174.900 -0.008 0.000 0.946 79 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 80 S N -1.525 114.170 115.700 -0.008 0.000 2.636 80 S HA 0.334 4.790 4.470 -0.023 0.000 0.268 80 S C -1.010 173.584 174.600 -0.010 0.000 1.159 80 S CA -0.008 58.182 58.200 -0.015 0.000 0.815 80 S CB 2.307 65.497 63.200 -0.017 0.000 1.130 80 S HN -0.276 8.031 8.310 -0.004 0.000 0.471 81 S N -0.163 115.528 115.700 -0.014 0.000 2.807 81 S HA 0.174 4.644 4.470 -0.001 0.000 0.247 81 S C 0.519 175.115 174.600 -0.008 0.000 1.078 81 S CA 0.112 58.308 58.200 -0.006 0.000 0.867 81 S CB 0.657 63.856 63.200 -0.002 0.000 0.797 81 S HN 0.433 8.730 8.310 -0.023 0.000 0.515 82 G N 1.154 109.945 108.800 -0.014 0.000 2.433 82 G HA2 -0.147 3.804 3.960 -0.016 0.000 0.211 82 G HA3 -0.147 3.807 3.960 -0.010 0.000 0.211 82 G C -0.328 174.563 174.900 -0.016 0.000 1.214 82 G CA -0.457 44.634 45.100 -0.014 0.000 1.271 82 G HN -0.215 8.064 8.290 -0.020 0.000 0.503 83 S N 1.577 117.270 115.700 -0.012 0.000 2.606 83 S HA 0.130 4.588 4.470 -0.020 0.000 0.257 83 S C 1.001 175.595 174.600 -0.011 0.000 1.327 83 S CA -0.862 57.330 58.200 -0.014 0.000 0.984 83 S CB 0.776 63.970 63.200 -0.010 0.000 0.941 83 S HN 0.112 8.417 8.310 -0.009 0.000 0.576 84 S N 0.554 116.245 115.700 -0.014 0.000 2.325 84 S HA -0.009 4.460 4.470 -0.001 0.000 0.214 84 S C 0.757 175.366 174.600 0.014 0.000 1.031 84 S CA 1.623 59.820 58.200 -0.005 0.000 0.972 84 S CB 0.669 63.855 63.200 -0.023 0.000 0.908 84 S HN 0.101 8.399 8.310 -0.020 0.000 0.453 85 G N -0.088 108.717 108.800 0.009 0.000 2.603 85 G HA2 -0.393 3.573 3.960 0.011 0.000 0.245 85 G HA3 -0.393 3.580 3.960 0.022 0.000 0.245 85 G C -0.715 174.200 174.900 0.024 0.000 1.195 85 G CA -0.394 44.716 45.100 0.017 0.000 0.953 85 G HN 0.058 8.348 8.290 -0.001 0.000 0.566 86 R N 2.572 123.093 120.500 0.034 0.000 2.973 86 R HA -0.139 4.218 4.340 0.029 0.000 0.277 86 R C 1.106 177.436 176.300 0.049 0.000 1.000 86 R CA 0.463 56.586 56.100 0.038 0.000 1.175 86 R CB 0.490 30.815 30.300 0.042 0.000 1.113 86 R HN 0.303 8.594 8.270 0.035 0.000 0.495 87 K N -0.488 119.941 120.400 0.049 0.000 2.099 87 K HA -0.197 4.163 4.320 0.067 0.000 0.203 87 K C 1.818 178.471 176.600 0.088 0.000 1.047 87 K CA 2.226 58.551 56.287 0.064 0.000 0.963 87 K CB -0.076 32.453 32.500 0.049 0.000 0.759 87 K HN 0.186 8.460 8.250 0.040 0.000 0.451 88 E N 1.005 121.245 120.200 0.068 0.000 2.147 88 E HA -0.304 4.080 4.350 0.055 0.000 0.199 88 E C 1.549 178.212 176.600 0.106 0.000 1.005 88 E CA 2.734 59.173 56.400 0.065 0.000 0.810 88 E CB -1.143 28.580 29.700 0.038 0.000 0.736 88 E HN 0.219 8.610 8.360 0.052 0.000 0.460 89 D N -2.586 117.891 120.400 0.129 0.000 2.204 89 D HA -0.382 4.399 4.640 0.235 0.000 0.189 89 D C 2.036 178.483 176.300 0.245 0.000 1.006 89 D CA 3.352 57.468 54.000 0.193 0.000 0.855 89 D CB -0.386 40.503 40.800 0.149 0.000 0.946 89 D HN 0.363 8.780 8.370 0.103 0.015 0.448 90 H N -1.450 117.672 119.070 0.088 0.000 2.423 90 H HA -0.370 4.230 4.556 0.072 0.000 0.297 90 H C 1.650 177.030 175.328 0.087 0.000 1.075 90 H CA 2.629 58.721 56.048 0.073 0.000 1.342 90 H CB 0.163 29.949 29.762 0.040 0.000 1.395 90 H HN -0.567 7.865 8.280 0.253 0.000 0.530 91 A N -0.524 122.333 122.820 0.062 0.000 1.902 91 A HA -0.288 3.984 4.320 -0.080 0.000 0.217 91 A C 2.188 179.773 177.584 0.001 0.000 1.181 91 A CA 3.096 55.126 52.037 -0.012 0.000 0.623 91 A CB -0.845 18.166 19.000 0.019 0.000 0.818 91 A HN -0.431 7.671 8.150 0.131 0.126 0.443 92 R N -1.579 118.960 120.500 0.065 0.000 2.090 92 R HA -0.255 4.067 4.340 -0.031 0.000 0.228 92 R C 2.584 179.029 176.300 0.241 0.000 1.110 92 R CA 3.310 59.437 56.100 0.045 0.000 0.973 92 R CB 0.060 30.298 30.300 -0.103 0.000 0.869 92 R HN 0.165 8.501 8.270 0.099 -0.007 0.440 93 L N -0.963 120.506 121.223 0.409 0.000 2.027 93 L HA -0.339 4.342 4.340 0.569 0.000 0.206 93 L C 1.907 178.840 176.870 0.104 0.000 1.074 93 L CA 3.465 58.504 54.840 0.332 0.000 0.745 93 L CB -0.268 41.874 42.059 0.139 0.000 0.898 93 L HN -0.113 8.247 8.230 0.341 0.074 0.433 94 R N -1.103 119.363 120.500 -0.057 0.000 2.073 94 R HA -0.393 3.897 4.340 -0.082 0.000 0.229 94 R C 1.856 178.141 176.300 -0.026 0.000 1.120 94 R CA 3.341 59.373 56.100 -0.113 0.000 0.967 94 R CB 0.026 30.153 30.300 -0.289 0.000 0.862 94 R HN 0.302 8.501 8.270 -0.120 0.000 0.436 95 A N -0.166 122.646 122.820 -0.014 0.000 1.877 95 A HA -0.211 4.109 4.320 0.001 0.000 0.216 95 A C 2.133 179.737 177.584 0.032 0.000 1.186 95 A CA 2.960 55.000 52.037 0.004 0.000 0.620 95 A CB -0.823 18.169 19.000 -0.013 0.000 0.822 95 A HN 0.054 8.188 8.150 -0.027 0.000 0.443 96 L N -1.792 119.467 121.223 0.061 0.000 2.027 96 L HA -0.414 3.952 4.340 0.043 0.000 0.206 96 L C 1.453 178.389 176.870 0.110 0.000 1.074 96 L CA 3.160 58.051 54.840 0.086 0.000 0.745 96 L CB -0.147 42.005 42.059 0.155 0.000 0.898 96 L HN 0.322 8.480 8.230 0.076 0.118 0.433 97 N N -0.931 117.840 118.700 0.117 0.000 2.084 97 N HA -0.328 4.481 4.740 0.115 0.000 0.190 97 N C 2.243 177.824 175.510 0.119 0.000 1.030 97 N CA 3.213 56.324 53.050 0.101 0.000 0.849 97 N CB -0.396 38.124 38.487 0.056 0.000 1.012 97 N HN -0.024 8.431 8.380 0.125 0.000 0.423 98 G N -0.728 108.131 108.800 0.097 0.000 2.403 98 G HA2 -0.194 3.889 3.960 0.204 0.000 0.216 98 G HA3 -0.194 3.826 3.960 0.100 0.000 0.216 98 G C 1.328 176.319 174.900 0.153 0.000 1.154 98 G CA 1.670 46.856 45.100 0.142 0.000 0.784 98 G HN 0.168 8.390 8.290 0.065 0.108 0.538 99 L N 2.099 123.378 121.223 0.094 0.000 2.017 99 L HA -0.403 3.968 4.340 0.053 0.000 0.208 99 L C 2.042 178.955 176.870 0.072 0.000 1.073 99 L CA 3.067 57.945 54.840 0.063 0.000 0.745 99 L CB -0.090 41.989 42.059 0.033 0.000 0.894 99 L HN 0.243 8.405 8.230 0.077 0.114 0.432 100 L N -2.546 118.733 121.223 0.094 0.000 2.093 100 L HA -0.417 3.957 4.340 0.057 0.000 0.208 100 L C 2.224 179.175 176.870 0.136 0.000 1.085 100 L CA 3.104 58.000 54.840 0.094 0.000 0.755 100 L CB -0.340 41.777 42.059 0.096 0.000 0.904 100 L HN -0.043 8.246 8.230 0.099 0.000 0.435 101 Y N -0.379 119.954 120.300 0.056 0.000 2.200 101 Y HA -0.469 4.135 4.550 0.091 0.000 0.290 101 Y C 1.700 177.639 175.900 0.063 0.000 1.137 101 Y CA 3.643 61.785 58.100 0.071 0.000 1.163 101 Y CB -0.143 38.358 38.460 0.068 0.000 0.988 101 Y HN -0.358 8.089 8.280 0.277 0.000 0.518 102 K N -0.404 119.975 120.400 -0.034 0.000 2.062 102 K HA -0.314 3.839 4.320 -0.279 0.000 0.205 102 K C 2.063 178.608 176.600 -0.092 0.000 1.051 102 K CA 2.302 58.517 56.287 -0.120 0.000 0.941 102 K CB -0.076 32.425 32.500 0.002 0.000 0.719 102 K HN 0.244 8.468 8.250 0.133 0.106 0.440 103 A N -0.641 122.160 122.820 -0.031 0.000 1.898 103 A HA -0.185 4.120 4.320 -0.026 0.000 0.216 103 A C 2.336 179.908 177.584 -0.019 0.000 1.181 103 A CA 2.962 54.986 52.037 -0.021 0.000 0.620 103 A CB -0.714 18.283 19.000 -0.005 0.000 0.819 103 A HN 0.167 8.209 8.150 0.002 0.109 0.442 104 L N -2.625 118.595 121.223 -0.007 0.000 1.994 104 L HA -0.400 3.968 4.340 0.046 0.000 0.208 104 L C 2.346 179.211 176.870 -0.009 0.000 1.071 104 L CA 3.154 58.011 54.840 0.027 0.000 0.745 104 L CB -0.095 42.019 42.059 0.091 0.000 0.892 104 L HN 0.381 8.494 8.230 0.002 0.118 0.431 105 T N -2.193 112.300 114.554 -0.102 0.000 2.833 105 T HA -0.437 3.876 4.350 -0.062 0.000 0.269 105 T C 1.154 175.814 174.700 -0.067 0.000 1.054 105 T CA 3.731 65.757 62.100 -0.123 0.000 1.135 105 T CB -0.197 68.488 68.868 -0.306 0.000 0.869 105 T HN -0.417 7.719 8.240 -0.174 0.000 0.466 106 D N 0.849 121.211 120.400 -0.064 0.000 2.117 106 D HA -0.228 4.395 4.640 -0.028 0.000 0.198 106 D C 3.091 179.389 176.300 -0.005 0.000 0.982 106 D CA 3.419 57.401 54.000 -0.031 0.000 0.828 106 D CB -0.294 40.487 40.800 -0.032 0.000 0.967 106 D HN -0.547 7.657 8.370 -0.083 0.116 0.464 107 L N -0.669 120.555 121.223 0.001 0.000 2.141 107 L HA -0.294 4.052 4.340 0.011 0.000 0.209 107 L C 1.732 178.624 176.870 0.037 0.000 1.094 107 L CA 2.730 57.580 54.840 0.017 0.000 0.763 107 L CB 0.087 42.161 42.059 0.026 0.000 0.908 107 L HN -0.424 7.803 8.230 -0.005 0.000 0.437 108 L N -4.335 116.912 121.223 0.040 0.000 2.610 108 L HA 0.004 4.393 4.340 0.081 0.000 0.232 108 L C 0.580 177.537 176.870 0.145 0.000 1.149 108 L CA 0.715 55.598 54.840 0.071 0.000 0.872 108 L CB -1.768 40.307 42.059 0.027 0.000 0.992 108 L HN -0.476 7.663 8.230 0.022 0.104 0.447 109 C N -3.143 116.221 119.300 0.107 0.000 2.527 109 C HA 0.080 4.667 4.460 0.212 0.000 0.280 109 C C 0.070 175.117 174.990 0.096 0.000 1.353 109 C CA -0.427 58.674 59.018 0.139 0.000 1.749 109 C CB 0.655 28.431 27.740 0.061 0.000 2.088 109 C HN -0.315 7.725 8.230 0.058 0.225 0.508 110 T N 2.751 117.302 114.554 -0.005 0.000 2.772 110 T HA 0.358 4.552 4.350 -0.260 0.000 0.288 110 T C -1.724 172.864 174.700 -0.188 0.000 0.994 110 T CA -2.238 59.774 62.100 -0.147 0.000 0.951 110 T CB 1.147 69.962 68.868 -0.087 0.000 0.933 110 T HN -0.686 7.567 8.240 0.022 0.000 0.447 111 P HA 0.005 4.538 4.420 -0.094 -0.169 0.239 111 P C 0.098 177.312 177.300 -0.143 0.000 1.184 111 P CA 0.402 63.325 63.100 -0.295 0.000 0.760 111 P CB 0.445 31.809 31.700 -0.561 0.000 0.884 112 E N -0.907 119.217 120.200 -0.127 0.000 2.049 112 E HA -0.255 4.052 4.350 -0.072 0.000 0.198 112 E C 1.178 177.764 176.600 -0.024 0.000 1.007 112 E CA 2.833 59.193 56.400 -0.067 0.000 0.809 112 E CB -1.208 28.460 29.700 -0.052 0.000 0.749 112 E HN 0.094 8.247 8.360 -0.157 0.113 0.450 113 V N -2.409 117.506 119.914 0.003 0.000 2.403 113 V HA -0.032 4.118 4.120 0.051 0.000 0.239 113 V C 0.738 176.853 176.094 0.034 0.000 1.041 113 V CA 1.434 63.764 62.300 0.050 0.000 1.051 113 V CB 0.609 32.498 31.823 0.111 0.000 0.704 113 V HN -0.662 7.524 8.190 -0.008 0.000 0.472 114 S N 0.572 116.292 115.700 0.034 0.000 3.940 114 S HA 0.141 4.620 4.470 0.015 0.000 0.210 114 S C 0.355 174.979 174.600 0.038 0.000 1.419 114 S CA -0.503 57.714 58.200 0.029 0.000 0.912 114 S CB -1.361 61.859 63.200 0.034 0.000 1.489 114 S HN -0.146 8.183 8.310 0.032 0.000 0.469 115 Q N 3.848 123.658 119.800 0.016 0.000 2.050 115 Q HA -0.325 4.128 4.340 0.033 -0.093 0.202 115 Q C 1.829 177.867 176.000 0.064 0.000 0.980 115 Q CA 3.239 59.061 55.803 0.032 0.000 0.840 115 Q CB -0.569 28.172 28.738 0.004 0.000 0.898 115 Q HN -0.477 7.743 8.270 -0.001 0.049 0.424 116 E N -0.180 120.035 120.200 0.024 0.000 2.072 116 E HA -0.271 4.101 4.350 0.037 0.000 0.191 116 E C 1.868 178.474 176.600 0.010 0.000 0.985 116 E CA 2.617 59.026 56.400 0.016 0.000 0.801 116 E CB -0.789 28.896 29.700 -0.025 0.000 0.750 116 E HN 0.251 8.613 8.360 0.002 0.000 0.452 117 L N -0.675 120.541 121.223 -0.012 0.000 1.989 117 L HA -0.337 3.936 4.340 -0.112 0.000 0.211 117 L C 1.577 178.454 176.870 0.011 0.000 1.071 117 L CA 2.898 57.709 54.840 -0.049 0.000 0.749 117 L CB -0.324 41.693 42.059 -0.070 0.000 0.890 117 L HN -0.406 7.817 8.230 -0.012 0.000 0.431 118 Y N 0.189 120.462 120.300 -0.044 0.000 2.097 118 Y HA -0.500 4.035 4.550 -0.026 0.000 0.282 118 Y C 2.353 178.245 175.900 -0.012 0.000 1.152 118 Y CA 3.336 61.421 58.100 -0.025 0.000 1.136 118 Y CB -0.170 38.280 38.460 -0.017 0.000 0.975 118 Y HN 0.200 8.592 8.280 0.188 0.000 0.498 119 D N -0.888 119.580 120.400 0.113 0.000 2.220 119 D HA -0.328 4.341 4.640 0.048 0.000 0.198 119 D C 1.342 177.615 176.300 -0.045 0.000 1.001 119 D CA 2.941 56.964 54.000 0.037 0.000 0.875 119 D CB -0.181 40.662 40.800 0.073 0.000 0.921 119 D HN -0.488 8.004 8.370 0.204 0.000 0.454 120 L N -4.751 116.445 121.223 -0.044 0.000 2.179 120 L HA -0.103 4.234 4.340 -0.005 0.000 0.208 120 L C -0.096 176.724 176.870 -0.085 0.000 1.096 120 L CA 0.911 55.731 54.840 -0.034 0.000 0.779 120 L CB 0.523 42.575 42.059 -0.012 0.000 0.922 120 L HN -0.729 7.332 8.230 -0.027 0.153 0.443 121 N N -3.131 115.462 118.700 -0.178 0.000 2.814 121 N HA -0.315 4.230 4.740 -0.357 -0.020 0.247 121 N C -0.964 174.493 175.510 -0.088 0.000 1.089 121 N CA 0.559 53.479 53.050 -0.216 0.000 0.682 121 N CB -1.390 36.983 38.487 -0.190 0.000 0.970 121 N HN -0.042 8.089 8.380 -0.205 0.127 0.554 122 V N -1.452 118.426 119.914 -0.061 0.000 2.834 122 V HA 0.013 4.183 4.120 0.083 0.000 0.301 122 V C -0.994 175.120 176.094 0.033 0.000 1.066 122 V CA -0.787 61.523 62.300 0.017 0.000 1.052 122 V CB 0.904 32.698 31.823 -0.048 0.000 1.021 122 V HN -0.527 7.606 8.190 -0.096 0.000 0.480 123 E N 7.259 127.522 120.200 0.105 0.000 2.281 123 E HA 0.208 4.600 4.350 0.070 0.000 0.266 123 E C -1.156 175.552 176.600 0.180 0.000 0.893 123 E CA -1.096 55.366 56.400 0.104 0.000 0.798 123 E CB 2.475 32.222 29.700 0.078 0.000 1.245 123 E HN 0.220 8.681 8.360 0.167 0.000 0.410 124 L N 5.277 126.615 121.223 0.192 0.000 2.492 124 L HA -0.162 4.400 4.340 0.370 0.000 0.280 124 L C 0.576 177.647 176.870 0.335 0.000 1.240 124 L CA 1.482 56.508 54.840 0.310 0.000 0.831 124 L CB 0.459 42.710 42.059 0.321 0.000 1.100 124 L HN 0.574 8.878 8.230 0.123 0.000 0.505 125 S N -0.388 115.521 115.700 0.348 0.000 2.930 125 S HA 0.146 4.757 4.470 0.234 0.000 0.253 125 S C -0.510 174.178 174.600 0.146 0.000 1.083 125 S CA 0.134 58.474 58.200 0.234 0.000 0.836 125 S CB 3.132 66.421 63.200 0.148 0.000 0.814 125 S HN 0.047 8.585 8.310 0.380 0.000 0.467 126 K N 1.659 122.160 120.400 0.168 0.000 2.578 126 K HA 0.250 4.459 4.320 -0.186 0.000 0.269 126 K C -3.176 173.525 176.600 0.167 0.000 0.941 126 K CA 0.028 56.322 56.287 0.012 0.000 0.847 126 K CB 3.473 35.924 32.500 -0.081 0.000 1.397 126 K HN -0.750 7.672 8.250 0.286 0.000 0.422 127 V N 3.165 123.125 119.914 0.077 0.000 2.487 127 V HA 0.182 4.490 4.120 0.314 0.000 0.298 127 V C -1.862 174.313 176.094 0.135 0.000 1.028 127 V CA -1.103 61.311 62.300 0.189 0.000 0.860 127 V CB 2.471 34.408 31.823 0.190 0.000 0.991 127 V HN 0.377 8.515 8.190 -0.086 0.000 0.427 128 S N 7.289 123.126 115.700 0.227 0.000 2.448 128 S HA 0.254 4.769 4.470 0.076 0.000 0.320 128 S C -2.125 172.538 174.600 0.105 0.000 1.071 128 S CA -1.426 56.870 58.200 0.161 0.000 1.113 128 S CB 0.700 64.079 63.200 0.297 0.000 0.972 128 S HN 0.421 8.839 8.310 0.337 0.093 0.465 129 L N 7.683 128.934 121.223 0.046 0.000 2.325 129 L HA 0.357 4.719 4.340 0.036 0.000 0.278 129 L C -0.314 176.529 176.870 -0.044 0.000 1.023 129 L CA -1.304 53.546 54.840 0.017 0.000 0.811 129 L CB 3.292 45.368 42.059 0.028 0.000 1.249 129 L HN 0.240 8.487 8.230 0.028 0.000 0.431 130 T N 2.923 117.447 114.554 -0.049 0.000 2.900 130 T HA 0.291 4.603 4.350 -0.063 0.000 0.307 130 T C 0.439 175.010 174.700 -0.215 0.000 1.065 130 T CA -1.916 60.133 62.100 -0.084 0.000 1.105 130 T CB -0.178 68.666 68.868 -0.039 0.000 0.979 130 T HN 0.065 8.298 8.240 -0.013 0.000 0.544 131 P HA -0.068 4.120 4.420 -0.386 0.000 0.221 131 P C -0.489 176.636 177.300 -0.291 0.000 1.150 131 P CA 1.599 64.534 63.100 -0.275 0.000 0.800 131 P CB 0.078 31.693 31.700 -0.143 0.000 0.787 132 D N -3.721 116.595 120.400 -0.139 0.000 2.349 132 D HA -0.046 4.596 4.640 0.003 0.000 0.224 132 D C -0.194 176.169 176.300 0.104 0.000 1.029 132 D CA 0.258 54.248 54.000 -0.018 0.000 0.879 132 D CB -0.261 40.547 40.800 0.013 0.000 0.906 132 D HN 0.083 8.361 8.370 -0.107 0.028 0.528 133 F N -3.400 116.557 119.950 0.011 0.000 3.057 133 F HA -0.376 4.156 4.527 0.009 0.000 0.287 133 F C -0.098 175.704 175.800 0.004 0.000 0.834 133 F CA 0.792 58.797 58.000 0.008 0.000 1.147 133 F CB -2.302 36.702 39.000 0.007 0.000 1.245 133 F HN -0.503 7.447 8.300 -0.252 0.199 0.509 134 S N -0.219 115.562 115.700 0.135 0.000 2.297 134 S HA -0.096 4.430 4.470 0.093 0.000 0.200 134 S C -0.339 174.298 174.600 0.062 0.000 1.011 134 S CA 1.416 59.667 58.200 0.085 0.000 0.938 134 S CB 1.103 64.333 63.200 0.051 0.000 0.924 134 S HN -0.305 8.018 8.310 0.079 0.035 0.504 135 A N 0.370 123.212 122.820 0.037 0.000 2.304 135 A HA 0.000 4.329 4.320 0.014 0.000 0.301 135 A C -2.029 175.568 177.584 0.022 0.000 1.132 135 A CA -0.595 51.453 52.037 0.019 0.000 0.819 135 A CB 1.695 20.699 19.000 0.006 0.000 1.094 135 A HN -0.483 7.684 8.150 0.029 0.000 0.492 136 C N 2.376 121.678 119.300 0.004 0.000 2.335 136 C HA 0.346 4.825 4.460 0.031 0.000 0.318 136 C C -1.725 173.247 174.990 -0.030 0.000 1.150 136 C CA -2.312 56.711 59.018 0.008 0.000 1.466 136 C CB 0.995 28.744 27.740 0.016 0.000 2.024 136 C HN 0.347 8.568 8.230 -0.015 0.000 0.429 137 R N 7.337 127.841 120.500 0.006 0.000 2.410 137 R HA 0.699 5.187 4.340 -0.084 -0.198 0.288 137 R C -1.059 175.275 176.300 0.057 0.000 1.051 137 R CA -1.332 54.763 56.100 -0.009 0.000 1.021 137 R CB 1.555 31.875 30.300 0.033 0.000 1.032 137 R HN 0.638 8.930 8.270 0.035 0.000 0.481 138 A N 2.169 124.996 122.820 0.012 0.000 2.374 138 A HA 0.333 4.832 4.320 0.299 0.000 0.305 138 A C -2.435 175.326 177.584 0.294 0.000 1.053 138 A CA -0.906 51.254 52.037 0.206 0.000 0.726 138 A CB 3.313 22.414 19.000 0.167 0.000 1.229 138 A HN 0.771 8.864 8.150 -0.094 0.000 0.431 139 Y N 2.862 123.339 120.300 0.295 0.000 2.330 139 Y HA 0.527 5.418 4.550 0.295 -0.164 0.336 139 Y C -0.688 175.426 175.900 0.357 0.000 1.036 139 Y CA -1.355 56.905 58.100 0.268 0.000 1.125 139 Y CB 2.314 40.839 38.460 0.108 0.000 1.194 139 Y HN 0.592 9.245 8.280 0.621 0.000 0.469 140 W N 0.233 121.674 121.300 0.235 0.000 2.819 140 W HA 0.447 5.212 4.660 0.174 0.000 0.337 140 W C -1.760 174.822 176.519 0.105 0.000 1.077 140 W CA -2.454 54.980 57.345 0.148 0.000 1.226 140 W CB 2.218 31.707 29.460 0.048 0.000 1.419 140 W HN -0.050 8.186 8.180 0.093 0.000 0.502 141 K N 3.032 123.525 120.400 0.154 0.000 2.430 141 K HA -0.147 4.131 4.320 -0.070 0.000 0.280 141 K C -0.199 176.303 176.600 -0.164 0.000 1.063 141 K CA 1.223 57.506 56.287 -0.006 0.000 1.071 141 K CB -0.376 32.170 32.500 0.077 0.000 0.899 141 K HN -0.122 8.292 8.250 0.274 0.000 0.473 142 T N 1.568 115.883 114.554 -0.398 0.000 2.948 142 T HA 0.134 4.186 4.350 -0.497 0.000 0.285 142 T C 0.254 174.845 174.700 -0.182 0.000 1.019 142 T CA -1.709 60.099 62.100 -0.487 0.000 1.013 142 T CB 1.895 70.331 68.868 -0.720 0.000 1.117 142 T HN -0.241 7.800 8.240 -0.330 0.000 0.533 143 T N -1.179 113.313 114.554 -0.102 0.000 2.814 143 T HA 0.071 4.401 4.350 -0.034 0.000 0.284 143 T C 0.619 175.290 174.700 -0.049 0.000 0.998 143 T CA -1.424 60.652 62.100 -0.040 0.000 0.935 143 T CB 1.436 70.308 68.868 0.006 0.000 1.167 143 T HN 0.256 8.709 8.240 -0.096 -0.270 0.545 144 L N -1.915 119.292 121.223 -0.027 0.000 2.851 144 L HA 0.166 4.486 4.340 -0.034 0.000 0.237 144 L C -0.527 176.335 176.870 -0.013 0.000 1.257 144 L CA -0.387 54.439 54.840 -0.024 0.000 1.061 144 L CB -1.060 40.987 42.059 -0.019 0.000 1.372 144 L HN -0.055 8.165 8.230 -0.017 0.000 0.493 145 S N 0.474 116.169 115.700 -0.008 0.000 2.677 145 S HA 0.247 4.717 4.470 0.001 0.000 0.283 145 S C -0.526 174.083 174.600 0.014 0.000 1.159 145 S CA -0.888 57.314 58.200 0.004 0.000 1.001 145 S CB 2.461 65.665 63.200 0.008 0.000 1.032 145 S HN -0.642 7.563 8.310 -0.011 0.098 0.487 146 A N 7.478 130.307 122.820 0.015 0.000 1.908 146 A HA -0.366 3.969 4.320 0.024 0.000 0.218 146 A C 1.620 179.232 177.584 0.046 0.000 1.181 146 A CA 3.465 55.518 52.037 0.026 0.000 0.627 146 A CB -0.779 18.233 19.000 0.021 0.000 0.818 146 A HN 0.816 8.971 8.150 0.009 0.000 0.445 147 E N -1.111 119.113 120.200 0.040 0.000 2.051 147 E HA -0.338 4.046 4.350 0.057 0.000 0.192 147 E C 2.656 179.303 176.600 0.077 0.000 0.991 147 E CA 3.298 59.728 56.400 0.050 0.000 0.799 147 E CB -1.102 28.614 29.700 0.028 0.000 0.748 147 E HN 0.281 8.650 8.360 0.028 0.008 0.449 148 Q N -0.832 119.007 119.800 0.065 0.000 2.046 148 Q HA -0.240 4.147 4.340 0.078 0.000 0.200 148 Q C 2.089 178.191 176.000 0.170 0.000 0.975 148 Q CA 3.008 58.866 55.803 0.092 0.000 0.836 148 Q CB -0.735 28.038 28.738 0.058 0.000 0.896 148 Q HN 0.348 8.644 8.270 0.044 0.000 0.428 149 N N -0.117 118.666 118.700 0.139 0.000 2.166 149 N HA -0.303 4.619 4.740 0.304 0.000 0.186 149 N C 2.205 177.857 175.510 0.236 0.000 1.019 149 N CA 2.884 56.051 53.050 0.195 0.000 0.856 149 N CB -0.447 38.078 38.487 0.063 0.000 0.993 149 N HN 0.192 8.624 8.380 0.087 0.000 0.426 150 A N 0.327 123.243 122.820 0.160 0.000 1.877 150 A HA -0.281 4.116 4.320 0.127 0.000 0.216 150 A C 1.815 179.478 177.584 0.132 0.000 1.186 150 A CA 3.216 55.333 52.037 0.133 0.000 0.620 150 A CB -0.797 18.262 19.000 0.098 0.000 0.822 150 A HN 0.395 8.506 8.150 0.128 0.116 0.443 151 H N 0.037 119.142 119.070 0.058 0.000 2.321 151 H HA -0.338 4.230 4.556 0.019 0.000 0.300 151 H C 2.318 177.653 175.328 0.012 0.000 1.087 151 H CA 3.799 59.865 56.048 0.030 0.000 1.319 151 H CB 0.062 29.838 29.762 0.024 0.000 1.379 151 H HN -0.499 7.930 8.280 0.248 0.000 0.501 152 M N -1.339 118.331 119.600 0.117 0.000 2.117 152 M HA -0.427 3.965 4.480 -0.147 0.000 0.262 152 M C 1.933 178.092 176.300 -0.234 0.000 1.065 152 M CA 4.511 59.791 55.300 -0.033 0.000 1.114 152 M CB 0.066 32.784 32.600 0.196 0.000 1.361 152 M HN -0.012 8.457 8.290 0.299 0.000 0.408 153 E N -0.192 120.008 120.200 -0.001 0.000 2.110 153 E HA -0.327 3.882 4.350 -0.235 0.000 0.193 153 E C 1.966 178.507 176.600 -0.099 0.000 0.988 153 E CA 3.225 59.617 56.400 -0.015 0.000 0.804 153 E CB -0.408 29.444 29.700 0.254 0.000 0.745 153 E HN 0.230 8.596 8.360 0.197 0.113 0.458 154 A N -0.750 122.016 122.820 -0.090 0.000 1.902 154 A HA -0.203 4.089 4.320 -0.046 0.000 0.217 154 A C 2.167 179.654 177.584 -0.162 0.000 1.181 154 A CA 3.108 55.086 52.037 -0.099 0.000 0.623 154 A CB -0.694 18.251 19.000 -0.090 0.000 0.818 154 A HN 0.090 8.112 8.150 -0.062 0.090 0.443 155 V N -0.620 119.131 119.914 -0.271 0.000 2.379 155 V HA -0.348 3.651 4.120 -0.203 0.000 0.245 155 V C 1.590 177.538 176.094 -0.244 0.000 1.044 155 V CA 3.451 65.591 62.300 -0.265 0.000 1.036 155 V CB 0.300 31.915 31.823 -0.347 0.000 0.664 155 V HN -0.431 7.555 8.190 -0.340 0.000 0.453 156 L N -1.806 119.197 121.223 -0.367 0.000 2.056 156 L HA -0.299 3.793 4.340 -0.413 0.000 0.207 156 L C 1.052 177.776 176.870 -0.244 0.000 1.078 156 L CA 2.860 57.400 54.840 -0.501 0.000 0.749 156 L CB -0.243 41.183 42.059 -1.055 0.000 0.901 156 L HN 0.077 7.951 8.230 -0.413 0.108 0.433 157 Q N -3.094 116.639 119.800 -0.113 0.000 2.020 157 Q HA -0.366 4.179 4.340 0.341 0.000 0.202 157 Q C 2.693 178.738 176.000 0.075 0.000 0.982 157 Q CA 2.756 58.626 55.803 0.110 0.000 0.838 157 Q CB 0.321 29.106 28.738 0.079 0.000 0.899 157 Q HN 0.059 8.104 8.270 -0.186 0.113 0.423 158 R N -2.173 118.327 120.500 0.001 0.000 2.237 158 R HA -0.203 4.146 4.340 0.015 0.000 0.219 158 R C 1.709 178.016 176.300 0.012 0.000 1.080 158 R CA 2.467 58.567 56.100 -0.001 0.000 0.995 158 R CB -0.529 29.751 30.300 -0.033 0.000 0.875 158 R HN -0.453 7.793 8.270 -0.040 0.000 0.462 159 S N -1.774 113.931 115.700 0.008 0.000 2.614 159 S HA 0.145 4.636 4.470 0.035 0.000 0.230 159 S C -0.278 174.389 174.600 0.113 0.000 0.952 159 S CA 0.465 58.684 58.200 0.032 0.000 0.949 159 S CB 0.239 63.421 63.200 -0.030 0.000 0.786 159 S HN -0.524 7.600 8.310 -0.020 0.174 0.478 160 A N 1.241 124.152 122.820 0.151 0.000 1.871 160 A HA -0.015 4.443 4.320 0.230 0.000 0.211 160 A C 0.796 178.443 177.584 0.105 0.000 1.207 160 A CA 2.711 54.855 52.037 0.178 0.000 0.620 160 A CB -0.519 18.586 19.000 0.175 0.000 0.860 160 A HN -0.230 7.805 8.150 0.123 0.189 0.450 161 A N -0.937 121.935 122.820 0.087 0.000 1.881 161 A HA -0.483 3.869 4.320 0.052 0.000 0.219 161 A C 1.632 179.283 177.584 0.113 0.000 1.215 161 A CA 3.378 55.461 52.037 0.077 0.000 0.648 161 A CB -1.179 17.860 19.000 0.064 0.000 0.832 161 A HN 0.157 8.356 8.150 0.081 0.000 0.455 162 H N -1.610 117.479 119.070 0.031 0.000 2.352 162 H HA -0.337 4.241 4.556 0.036 0.000 0.299 162 H C 2.137 177.509 175.328 0.074 0.000 1.097 162 H CA 3.783 59.856 56.048 0.042 0.000 1.311 162 H CB -0.199 29.575 29.762 0.019 0.000 1.377 162 H HN 0.183 8.590 8.280 0.212 0.000 0.504 163 M N -1.190 118.475 119.600 0.109 0.000 2.108 163 M HA -0.481 4.014 4.480 0.025 0.000 0.261 163 M C 2.091 178.398 176.300 0.012 0.000 1.066 163 M CA 4.042 59.374 55.300 0.052 0.000 1.107 163 M CB -0.184 32.476 32.600 0.100 0.000 1.356 163 M HN -0.657 7.661 8.290 0.169 0.073 0.406 164 R N -1.935 118.582 120.500 0.029 0.000 2.091 164 R HA -0.500 3.838 4.340 -0.002 0.000 0.238 164 R C 2.175 178.478 176.300 0.004 0.000 1.136 164 R CA 3.882 59.990 56.100 0.013 0.000 0.959 164 R CB -0.019 30.294 30.300 0.021 0.000 0.856 164 R HN 0.316 8.529 8.270 0.051 0.087 0.437 165 H N -0.154 118.859 119.070 -0.095 0.000 2.357 165 H HA -0.177 4.331 4.556 -0.079 0.000 0.301 165 H C 2.376 177.621 175.328 -0.138 0.000 1.082 165 H CA 3.417 59.394 56.048 -0.119 0.000 1.342 165 H CB 0.008 29.676 29.762 -0.157 0.000 1.389 165 H HN -0.700 7.553 8.280 0.090 0.080 0.511 166 L N -2.394 118.758 121.223 -0.118 0.000 2.079 166 L HA -0.371 3.884 4.340 -0.141 0.000 0.210 166 L C 1.808 178.609 176.870 -0.116 0.000 1.081 166 L CA 3.020 57.780 54.840 -0.133 0.000 0.752 166 L CB -0.235 41.761 42.059 -0.105 0.000 0.896 166 L HN -0.364 7.728 8.230 -0.107 0.074 0.433 167 L N -3.907 117.260 121.223 -0.093 0.000 2.131 167 L HA -0.290 4.013 4.340 -0.062 0.000 0.206 167 L C 2.145 178.953 176.870 -0.104 0.000 1.087 167 L CA 2.071 56.866 54.840 -0.074 0.000 0.767 167 L CB -0.138 41.896 42.059 -0.042 0.000 0.917 167 L HN -0.589 7.484 8.230 -0.077 0.111 0.441 168 M N -1.301 118.209 119.600 -0.151 0.000 2.146 168 M HA -0.579 3.829 4.480 -0.121 0.000 0.256 168 M C 1.696 177.896 176.300 -0.166 0.000 1.075 168 M CA 3.798 58.993 55.300 -0.175 0.000 1.082 168 M CB -0.593 31.839 32.600 -0.281 0.000 1.355 168 M HN -0.371 7.736 8.290 -0.158 0.088 0.402 169 S N -1.318 114.270 115.700 -0.187 0.000 2.393 169 S HA -0.399 3.983 4.470 -0.146 0.000 0.234 169 S C 1.121 175.667 174.600 -0.091 0.000 1.064 169 S CA 2.027 60.146 58.200 -0.135 0.000 1.088 169 S CB 0.022 63.156 63.200 -0.110 0.000 0.939 169 S HN -0.657 7.504 8.310 -0.225 0.014 0.448 170 Q N 0.910 120.663 119.800 -0.078 0.000 2.371 170 Q HA -0.169 4.142 4.340 -0.049 0.000 0.254 170 Q C 1.005 176.971 176.000 -0.057 0.000 1.264 170 Q CA 0.629 56.398 55.803 -0.057 0.000 0.904 170 Q CB -1.047 27.664 28.738 -0.046 0.000 1.507 170 Q HN -0.288 7.833 8.270 -0.083 0.099 0.495 171 Q N 3.878 123.646 119.800 -0.053 0.000 2.112 171 Q HA -0.421 3.886 4.340 -0.056 0.000 0.206 171 Q C 1.213 177.185 176.000 -0.046 0.000 0.987 171 Q CA 3.174 58.947 55.803 -0.049 0.000 0.858 171 Q CB -0.078 28.635 28.738 -0.041 0.000 0.905 171 Q HN -0.199 8.041 8.270 -0.050 0.000 0.420 172 T N -1.718 112.812 114.554 -0.040 0.000 2.684 172 T HA -0.324 4.005 4.350 -0.036 0.000 0.267 172 T C 0.225 174.897 174.700 -0.046 0.000 1.032 172 T CA 2.332 64.409 62.100 -0.038 0.000 1.155 172 T CB -0.074 68.775 68.868 -0.031 0.000 0.857 172 T HN -0.187 8.020 8.240 -0.038 0.010 0.457 173 L N 1.063 122.257 121.223 -0.049 0.000 2.477 173 L HA -0.084 4.219 4.340 -0.061 0.000 0.272 173 L C 0.287 177.115 176.870 -0.069 0.000 1.157 173 L CA -0.279 54.526 54.840 -0.058 0.000 0.889 173 L CB -0.585 41.443 42.059 -0.052 0.000 1.158 173 L HN -0.498 7.690 8.230 -0.047 0.014 0.473 174 R N 5.484 125.931 120.500 -0.088 0.000 2.078 174 R HA -0.250 4.045 4.340 -0.075 0.000 0.224 174 R C 0.407 176.654 176.300 -0.089 0.000 1.149 174 R CA 1.680 57.724 56.100 -0.093 0.000 0.916 174 R CB 0.650 30.876 30.300 -0.124 0.000 0.821 174 R HN 0.186 8.395 8.270 -0.101 0.000 0.434 175 N N -0.997 117.635 118.700 -0.112 0.000 2.399 175 N HA 0.019 4.722 4.740 -0.062 0.000 0.280 175 N C -1.490 173.981 175.510 -0.064 0.000 1.008 175 N CA -0.504 52.496 53.050 -0.084 0.000 0.894 175 N CB 1.006 39.438 38.487 -0.091 0.000 1.273 175 N HN -0.193 8.095 8.380 -0.153 0.000 0.486 176 V N 6.384 126.275 119.914 -0.038 0.000 2.288 176 V HA 0.178 4.289 4.120 -0.015 0.000 0.266 176 V C -1.593 174.499 176.094 -0.004 0.000 1.048 176 V CA -2.746 59.541 62.300 -0.021 0.000 0.842 176 V CB 0.690 32.496 31.823 -0.028 0.000 1.064 176 V HN 0.245 8.412 8.190 -0.038 0.000 0.472 177 P HA 0.187 4.619 4.420 0.019 0.000 0.274 177 P C -2.470 174.831 177.300 0.001 0.000 1.260 177 P CA -1.724 61.389 63.100 0.022 0.000 0.793 177 P CB -0.464 31.271 31.700 0.057 0.000 1.048 178 P HA 0.057 4.459 4.420 -0.030 0.000 0.271 178 P C -1.131 176.128 177.300 -0.068 0.000 1.220 178 P CA -0.406 62.676 63.100 -0.031 0.000 0.768 178 P CB 0.813 32.500 31.700 -0.022 0.000 0.848 179 I N 2.482 122.979 120.570 -0.121 0.000 2.365 179 I HA 0.542 4.820 4.170 -0.190 -0.221 0.291 179 I C 0.030 175.940 176.117 -0.345 0.000 1.004 179 I CA -0.652 60.503 61.300 -0.241 0.000 1.311 179 I CB 1.165 38.975 38.000 -0.317 0.000 1.401 179 I HN 0.043 8.192 8.210 -0.102 0.000 0.491 180 V N 7.607 127.312 119.914 -0.349 0.000 2.443 180 V HA 0.233 4.189 4.120 -0.273 0.000 0.293 180 V C -1.464 174.452 176.094 -0.297 0.000 1.021 180 V CA -1.675 60.456 62.300 -0.281 0.000 0.848 180 V CB 2.093 33.846 31.823 -0.116 0.000 0.998 180 V HN 0.848 8.868 8.190 -0.283 0.000 0.424 181 F N 7.338 127.298 119.950 0.017 0.000 2.427 181 F HA 0.499 5.306 4.527 0.088 -0.227 0.352 181 F C 0.660 176.499 175.800 0.065 0.000 1.100 181 F CA -0.081 57.969 58.000 0.084 0.000 1.191 181 F CB 0.601 39.651 39.000 0.083 0.000 1.128 181 F HN 0.309 8.532 8.300 -0.129 0.000 0.533 182 V N 3.119 123.086 119.914 0.090 0.000 2.735 182 V HA 0.298 4.419 4.120 0.002 0.000 0.310 182 V C -0.969 175.003 176.094 -0.203 0.000 1.061 182 V CA -1.672 60.538 62.300 -0.150 0.000 0.913 182 V CB 3.671 35.207 31.823 -0.477 0.000 1.005 182 V HN 0.362 8.584 8.190 0.054 0.000 0.428 183 Q N 4.948 124.680 119.800 -0.113 0.000 2.297 183 Q HA -0.139 3.968 4.340 -0.389 0.000 0.267 183 Q C 0.289 176.245 176.000 -0.074 0.000 1.006 183 Q CA 0.787 56.480 55.803 -0.183 0.000 0.896 183 Q CB 0.324 28.997 28.738 -0.108 0.000 1.186 183 Q HN 0.410 8.655 8.270 -0.042 0.000 0.392 184 D N 6.043 126.405 120.400 -0.064 0.000 2.078 184 D HA -0.201 4.667 4.640 0.380 0.000 0.193 184 D C 1.339 177.661 176.300 0.037 0.000 0.990 184 D CA 2.796 56.864 54.000 0.113 0.000 0.827 184 D CB 0.241 41.061 40.800 0.033 0.000 0.975 184 D HN 0.659 8.877 8.370 -0.253 0.000 0.451 185 K N -0.047 120.330 120.400 -0.039 0.000 2.911 185 K HA 0.091 4.403 4.320 -0.013 0.000 0.239 185 K C -0.648 175.938 176.600 -0.022 0.000 1.090 185 K CA -1.382 54.887 56.287 -0.030 0.000 1.225 185 K CB -0.948 31.523 32.500 -0.049 0.000 1.087 185 K HN -0.207 7.986 8.250 -0.094 0.000 0.464 186 G N 0.087 108.885 108.800 -0.003 0.000 2.230 186 G HA2 -0.262 3.692 3.960 -0.011 0.000 0.282 186 G HA3 -0.262 3.708 3.960 0.017 0.000 0.282 186 G C -0.438 174.465 174.900 0.004 0.000 0.999 186 G CA 0.465 45.566 45.100 0.002 0.000 1.326 186 G HN -0.694 7.489 8.290 0.018 0.118 0.397 187 N N 3.519 122.217 118.700 -0.003 0.000 2.328 187 N HA -0.369 4.370 4.740 -0.002 0.000 0.290 187 N C -1.058 174.455 175.510 0.005 0.000 1.355 187 N CA 0.759 53.809 53.050 -0.000 0.000 1.009 187 N CB -0.546 37.941 38.487 -0.001 0.000 1.426 187 N HN -0.177 8.198 8.380 -0.008 0.000 0.488 188 A N 3.357 126.181 122.820 0.006 0.000 2.293 188 A HA 0.251 4.576 4.320 0.009 0.000 0.312 188 A C -1.211 176.376 177.584 0.006 0.000 1.309 188 A CA -0.416 51.626 52.037 0.009 0.000 0.839 188 A CB 1.005 20.013 19.000 0.013 0.000 1.155 188 A HN -0.091 8.062 8.150 0.005 0.000 0.501 189 A N 5.689 128.512 122.820 0.005 0.000 2.536 189 A HA 0.299 4.620 4.320 0.003 0.000 0.329 189 A C -1.214 176.373 177.584 0.004 0.000 1.321 189 A CA 0.110 52.149 52.037 0.004 0.000 0.804 189 A CB 0.175 19.177 19.000 0.003 0.000 1.126 189 A HN 0.375 8.528 8.150 0.006 0.000 0.480 190 L N 3.653 124.878 121.223 0.004 0.000 2.401 190 L HA 0.268 4.610 4.340 0.004 0.000 0.263 190 L C -0.878 175.994 176.870 0.003 0.000 1.004 190 L CA 0.151 54.993 54.840 0.004 0.000 0.881 190 L CB 0.317 42.379 42.059 0.005 0.000 1.219 190 L HN 0.311 8.543 8.230 0.004 0.000 0.441 191 A N 4.679 127.501 122.820 0.002 0.000 2.425 191 A HA 0.132 4.453 4.320 0.001 0.000 0.249 191 A C 0.038 177.623 177.584 0.002 0.000 1.084 191 A CA 0.132 52.170 52.037 0.001 0.000 0.781 191 A CB 0.740 19.741 19.000 0.001 0.000 1.019 191 A HN 0.145 8.296 8.150 0.002 0.000 0.490 192 E N 1.677 121.877 120.200 0.001 0.000 2.405 192 E HA -0.058 4.293 4.350 0.001 0.000 0.214 192 E C -1.322 175.278 176.600 0.001 0.000 1.101 192 E CA -0.404 55.997 56.400 0.001 0.000 1.254 192 E CB -0.612 29.088 29.700 0.001 0.000 1.240 192 E HN 0.129 8.489 8.360 0.001 0.000 0.439 193 L N 1.359 122.582 121.223 0.001 0.000 2.261 193 L HA 0.091 4.431 4.340 0.000 0.000 0.289 193 L C -0.516 176.354 176.870 0.001 0.000 1.059 193 L CA 0.023 54.864 54.840 0.000 0.000 0.816 193 L CB 0.007 42.066 42.059 0.000 0.000 1.191 193 L HN -0.177 7.967 8.230 0.001 0.087 0.431 194 D N 2.326 122.726 120.400 0.001 0.000 2.856 194 D HA 0.068 4.709 4.640 0.001 0.000 0.283 194 D C -0.621 175.679 176.300 0.001 0.000 1.051 194 D CA 0.769 54.770 54.000 0.001 0.000 0.965 194 D CB 0.510 41.310 40.800 0.001 0.000 1.201 194 D HN 0.451 8.821 8.370 0.000 0.000 0.474 195 Q N 0.406 120.206 119.800 0.000 0.000 2.274 195 Q HA 0.125 4.465 4.340 0.000 0.000 0.256 195 Q C -0.700 175.300 176.000 0.000 0.000 0.927 195 Q CA -0.244 55.559 55.803 0.000 0.000 0.939 195 Q CB 0.652 29.390 28.738 -0.000 0.000 1.201 195 Q HN 0.012 8.282 8.270 0.000 0.000 0.426 196 L N 6.195 127.418 121.223 0.000 0.000 2.445 196 L HA 0.342 4.682 4.340 -0.000 0.000 0.252 196 L C -1.122 175.748 176.870 -0.000 0.000 1.105 196 L CA -0.460 54.380 54.840 0.000 0.000 0.943 196 L CB -0.013 42.046 42.059 0.000 0.000 1.277 196 L HN 0.481 8.711 8.230 0.000 0.000 0.465 197 L N 2.334 123.557 121.223 -0.000 0.000 2.905 197 L HA 0.105 4.444 4.340 -0.000 0.000 0.260 197 L C -1.302 175.568 176.870 -0.000 0.000 0.933 197 L CA 0.647 55.487 54.840 -0.000 0.000 1.034 197 L CB 3.305 45.364 42.059 -0.000 0.000 1.550 197 L HN -0.218 8.012 8.230 -0.000 0.000 0.480 198 A N 6.860 129.680 122.820 -0.000 0.000 2.618 198 A HA 0.133 4.453 4.320 -0.001 0.000 0.293 198 A C -1.087 176.497 177.584 -0.001 0.000 1.413 198 A CA 0.588 52.625 52.037 -0.001 0.000 1.074 198 A CB -1.059 17.941 19.000 -0.001 0.000 1.087 198 A HN 0.337 8.487 8.150 -0.000 0.000 0.553 199 V N 1.692 121.606 119.914 -0.001 0.000 2.448 199 V HA 0.330 4.450 4.120 -0.001 0.000 0.295 199 V C -1.274 174.819 176.094 -0.001 0.000 1.025 199 V CA 0.106 62.406 62.300 -0.001 0.000 0.859 199 V CB 1.355 33.177 31.823 -0.001 0.000 0.988 199 V HN -0.072 8.117 8.190 -0.001 0.000 0.431 200 A N 6.490 129.310 122.820 -0.001 0.000 2.590 200 A HA 0.116 4.435 4.320 -0.001 0.000 0.296 200 A C -2.162 175.421 177.584 -0.001 0.000 1.050 200 A CA -0.664 51.372 52.037 -0.001 0.000 0.697 200 A CB 1.581 20.581 19.000 -0.001 0.000 1.277 200 A HN 0.209 8.359 8.150 -0.001 0.000 0.411 201 D N -0.114 120.285 120.400 -0.001 0.000 2.274 201 D HA 0.347 4.987 4.640 -0.001 0.000 0.239 201 D C -0.885 175.414 176.300 -0.001 0.000 1.104 201 D CA 0.083 54.083 54.000 -0.001 0.000 0.840 201 D CB 0.532 41.331 40.800 -0.001 0.000 1.100 201 D HN 0.016 8.385 8.370 -0.001 0.000 0.477 202 S N 1.654 117.353 115.700 -0.001 0.000 2.543 202 S HA 0.153 4.622 4.470 -0.001 0.000 0.274 202 S C -1.314 173.286 174.600 -0.001 0.000 1.149 202 S CA 0.641 58.840 58.200 -0.001 0.000 0.866 202 S CB 1.093 64.293 63.200 -0.001 0.000 1.111 202 S HN 0.387 8.697 8.310 -0.001 0.000 0.457 203 G N 3.090 111.889 108.800 -0.001 0.000 3.191 203 G HA2 0.289 4.248 3.960 -0.001 0.000 0.309 203 G HA3 0.289 4.248 3.960 -0.001 0.000 0.309 203 G C -1.605 173.294 174.900 -0.001 0.000 1.596 203 G CA -0.708 44.392 45.100 -0.001 0.000 0.955 203 G HN 0.058 8.347 8.290 -0.001 0.000 0.508 204 P HA 0.005 4.424 4.420 -0.001 0.000 0.239 204 P C -0.682 176.617 177.300 -0.001 0.000 1.184 204 P CA -0.190 62.910 63.100 -0.001 0.000 0.760 204 P CB 0.684 32.384 31.700 -0.001 0.000 0.884 205 S N 1.496 117.196 115.700 -0.001 0.000 2.507 205 S HA -0.076 4.393 4.470 -0.001 0.000 0.299 205 S C 0.734 175.333 174.600 -0.001 0.000 1.214 205 S CA 0.575 58.775 58.200 -0.001 0.000 1.137 205 S CB 0.104 63.304 63.200 -0.001 0.000 1.009 205 S HN -0.271 7.947 8.310 -0.001 0.092 0.512 206 S N 6.829 122.528 115.700 -0.001 0.000 2.365 206 S HA -0.219 4.250 4.470 -0.001 0.000 0.225 206 S C 1.032 175.632 174.600 -0.001 0.000 1.039 206 S CA 1.433 59.633 58.200 -0.001 0.000 1.033 206 S CB 0.291 63.490 63.200 -0.001 0.000 0.887 206 S HN 0.317 8.626 8.310 -0.001 0.000 0.447 207 G N 0.000 108.800 108.800 -0.001 0.000 5.446 207 G HA2 0.000 nan 3.960 nan 0.000 0.244 207 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 207 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 207 G HN 0.000 8.290 8.290 -0.001 0.000 0.925