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 1qw1_1_A DATA FIRST_RESID 106 DATA SEQUENCE GSHMDEVERR LVKVLKDVSR SPFGNPIPGL DELGVGNSDA AAPGTRVIDA DATA SEQUENCE ATSMPRKVRI VQINEIFQVE TDQFTQLLDA DIRVGSEVEI VDRDGHITLS DATA SEQUENCE HNGKDVELLD DLAHTIRIEE L 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 106 G HA2 0.000 nan 3.960 nan 0.000 0.244 106 G HA3 0.000 3.949 3.960 -0.018 0.000 0.244 106 G C 0.000 174.899 174.900 -0.002 0.000 0.946 106 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 107 S N 1.571 117.286 115.700 0.026 0.000 2.139 107 S HA 0.328 4.875 4.470 0.129 0.000 0.183 107 S C -0.830 173.878 174.600 0.179 0.000 1.473 107 S CA -0.254 58.005 58.200 0.099 0.000 1.263 107 S CB 0.743 63.989 63.200 0.075 0.000 1.170 107 S HN 0.347 8.668 8.310 0.018 0.000 0.430 108 H N -0.189 118.873 119.070 -0.014 0.000 1.470 108 H HA -0.493 4.051 4.556 -0.019 0.000 0.090 108 H C -0.049 175.267 175.328 -0.020 0.000 0.594 108 H CA 2.573 58.610 56.048 -0.018 0.000 1.899 108 H CB -0.746 29.004 29.762 -0.020 0.000 2.254 108 H HN 0.098 8.318 8.280 -0.101 0.000 0.961 109 M N 1.025 120.710 119.600 0.141 0.000 3.923 109 M HA -0.305 4.202 4.480 0.044 0.000 0.158 109 M C -2.028 174.291 176.300 0.033 0.000 1.513 109 M CA 0.167 55.501 55.300 0.057 0.000 1.059 109 M CB -0.532 32.088 32.600 0.034 0.000 1.337 109 M HN -0.140 8.260 8.290 0.184 0.000 0.314 110 D N 1.823 122.237 120.400 0.022 0.000 2.365 110 D HA 0.162 4.799 4.640 -0.005 0.000 0.237 110 D C 0.030 176.320 176.300 -0.016 0.000 1.190 110 D CA -0.317 53.679 54.000 -0.006 0.000 0.867 110 D CB 0.225 41.007 40.800 -0.030 0.000 1.050 110 D HN -0.084 8.301 8.370 0.025 0.000 0.491 111 E N 3.571 123.762 120.200 -0.015 0.000 2.421 111 E HA -0.044 4.302 4.350 -0.007 0.000 0.253 111 E C 1.284 177.874 176.600 -0.015 0.000 1.277 111 E CA 0.007 56.400 56.400 -0.013 0.000 0.968 111 E CB 0.852 30.543 29.700 -0.015 0.000 1.040 111 E HN 0.060 8.410 8.360 -0.015 0.000 0.512 112 V N -3.246 116.663 119.914 -0.008 0.000 2.307 112 V HA -0.281 3.849 4.120 0.016 0.000 0.245 112 V C 1.607 177.692 176.094 -0.015 0.000 1.045 112 V CA 3.793 66.094 62.300 0.000 0.000 1.024 112 V CB 0.243 32.068 31.823 0.004 0.000 0.651 112 V HN 0.426 8.612 8.190 -0.008 0.000 0.449 113 E N -2.329 117.848 120.200 -0.038 0.000 2.481 113 E HA -0.141 4.379 4.350 -0.073 -0.213 0.195 113 E C 0.529 177.097 176.600 -0.053 0.000 1.047 113 E CA 0.935 57.294 56.400 -0.067 0.000 0.867 113 E CB -0.699 28.938 29.700 -0.104 0.000 0.858 113 E HN -0.047 8.292 8.360 -0.036 0.000 0.513 114 R N -1.430 119.047 120.500 -0.038 0.000 2.117 114 R HA -0.247 4.072 4.340 -0.034 0.000 0.243 114 R C -0.004 176.276 176.300 -0.033 0.000 1.143 114 R CA 1.452 57.531 56.100 -0.034 0.000 0.968 114 R CB -0.243 30.038 30.300 -0.032 0.000 0.863 114 R HN -0.159 7.908 8.270 -0.033 0.183 0.444 115 R N -0.898 119.583 120.500 -0.032 0.000 2.347 115 R HA -0.084 4.239 4.340 -0.029 0.000 0.304 115 R C -0.754 175.541 176.300 -0.007 0.000 1.072 115 R CA -0.584 55.502 56.100 -0.023 0.000 0.980 115 R CB -0.145 30.144 30.300 -0.019 0.000 0.986 115 R HN -0.684 7.549 8.270 -0.031 0.018 0.448 116 L N 5.516 126.738 121.223 -0.000 0.000 2.294 116 L HA 0.209 4.557 4.340 0.013 0.000 0.283 116 L C -0.246 176.638 176.870 0.023 0.000 1.015 116 L CA -0.357 54.490 54.840 0.011 0.000 0.831 116 L CB 0.265 42.328 42.059 0.008 0.000 1.217 116 L HN 0.233 8.461 8.230 -0.004 0.000 0.420 117 V N 1.732 121.667 119.914 0.035 0.000 3.155 117 V HA 0.403 4.542 4.120 0.032 0.000 0.313 117 V C -1.039 175.080 176.094 0.042 0.000 1.162 117 V CA -2.195 60.128 62.300 0.038 0.000 1.048 117 V CB 3.207 35.058 31.823 0.046 0.000 1.092 117 V HN -0.162 8.052 8.190 0.040 0.000 0.447 118 K N -0.614 119.807 120.400 0.036 0.000 2.485 118 K HA 0.171 4.513 4.320 0.037 0.000 0.200 118 K C -0.315 176.303 176.600 0.031 0.000 1.352 118 K CA -0.396 55.910 56.287 0.032 0.000 0.953 118 K CB 0.594 33.108 32.500 0.024 0.000 1.387 118 K HN -0.229 8.041 8.250 0.034 0.000 0.512 119 V N -0.615 119.317 119.914 0.030 0.000 3.566 119 V HA -0.027 4.109 4.120 0.026 0.000 0.301 119 V C -1.166 174.949 176.094 0.036 0.000 1.105 119 V CA 0.194 62.511 62.300 0.030 0.000 1.142 119 V CB 0.399 32.239 31.823 0.028 0.000 1.107 119 V HN -0.476 7.732 8.190 0.030 0.000 0.481 120 L N 3.288 124.533 121.223 0.036 0.000 2.603 120 L HA 0.366 4.734 4.340 0.048 0.000 0.242 120 L C -1.165 175.732 176.870 0.045 0.000 1.169 120 L CA 0.001 54.868 54.840 0.045 0.000 1.029 120 L CB -0.448 41.639 42.059 0.047 0.000 1.361 120 L HN 0.208 8.458 8.230 0.033 0.000 0.439 121 K N 1.115 121.538 120.400 0.039 0.000 2.555 121 K HA 0.232 4.570 4.320 0.030 0.000 0.279 121 K C -1.838 174.771 176.600 0.016 0.000 0.986 121 K CA -1.176 55.128 56.287 0.028 0.000 0.880 121 K CB 3.136 35.651 32.500 0.024 0.000 1.474 121 K HN -0.345 7.929 8.250 0.040 0.000 0.433 122 D N -0.970 119.425 120.400 -0.009 0.000 2.921 122 D HA 0.256 4.882 4.640 -0.022 0.000 0.329 122 D C -1.745 174.510 176.300 -0.075 0.000 1.293 122 D CA -0.805 53.170 54.000 -0.041 0.000 0.964 122 D CB 1.270 42.035 40.800 -0.058 0.000 1.435 122 D HN -0.177 8.186 8.370 -0.012 0.000 0.548 123 V N -1.136 118.693 119.914 -0.141 0.000 3.420 123 V HA 0.453 4.515 4.120 -0.096 0.000 0.295 123 V C -0.992 175.012 176.094 -0.151 0.000 1.201 123 V CA -2.421 59.792 62.300 -0.144 0.000 0.995 123 V CB 1.610 33.316 31.823 -0.196 0.000 1.244 123 V HN -0.135 8.016 8.190 -0.193 -0.076 0.466 124 S N -2.827 112.793 115.700 -0.133 0.000 3.960 124 S HA -0.173 4.234 4.470 -0.105 0.000 0.671 124 S C -0.443 174.078 174.600 -0.133 0.000 1.405 124 S CA 0.376 58.499 58.200 -0.128 0.000 1.519 124 S CB 0.217 63.328 63.200 -0.148 0.000 0.362 124 S HN -0.296 7.944 8.310 -0.116 0.000 1.244 125 R N 0.106 120.524 120.500 -0.136 0.000 2.225 125 R HA 0.100 4.364 4.340 -0.127 0.000 0.194 125 R C -0.440 175.706 176.300 -0.257 0.000 0.957 125 R CA 0.422 56.436 56.100 -0.143 0.000 1.042 125 R CB 0.834 31.083 30.300 -0.085 0.000 1.004 125 R HN 0.351 8.547 8.270 -0.122 0.000 0.509 126 S N 0.753 116.283 115.700 -0.283 0.000 2.468 126 S HA 0.475 4.516 4.470 -0.715 0.000 0.190 126 S C -1.732 172.568 174.600 -0.500 0.000 1.445 126 S CA -2.375 55.557 58.200 -0.446 0.000 1.084 126 S CB 0.668 63.746 63.200 -0.202 0.000 1.175 126 S HN -0.632 7.557 8.310 -0.203 0.000 0.484 127 P HA -0.027 4.244 4.420 -0.249 0.000 0.225 127 P C -1.201 175.927 177.300 -0.286 0.000 1.156 127 P CA 0.600 63.456 63.100 -0.407 0.000 0.787 127 P CB 0.494 32.000 31.700 -0.325 0.000 0.802 128 F N -3.154 116.780 119.950 -0.027 0.000 2.470 128 F HA 0.230 4.727 4.527 -0.050 0.000 0.329 128 F C -0.583 175.195 175.800 -0.036 0.000 1.072 128 F CA -1.368 56.604 58.000 -0.046 0.000 0.989 128 F CB 1.653 40.611 39.000 -0.071 0.000 1.193 128 F HN -0.663 6.631 8.300 -1.606 0.042 0.481 129 G N -1.327 107.593 108.800 0.200 0.000 2.337 129 G HA2 -0.218 3.825 3.960 0.138 0.000 0.310 129 G HA3 -0.218 3.819 3.960 0.128 0.000 0.310 129 G C -2.485 172.470 174.900 0.092 0.000 1.534 129 G CA -0.546 44.636 45.100 0.137 0.000 0.982 129 G HN -0.396 7.985 8.290 0.152 0.000 0.672 130 N N -2.507 116.262 118.700 0.115 0.000 4.114 130 N HA -0.326 4.553 4.740 0.232 0.000 0.322 130 N C -2.519 173.009 175.510 0.029 0.000 1.975 130 N CA -0.341 52.802 53.050 0.155 0.000 3.159 130 N CB -0.516 38.118 38.487 0.245 0.000 0.253 130 N HN 0.095 8.544 8.380 0.114 0.000 0.903 131 P HA 0.107 4.512 4.420 -0.026 0.000 0.279 131 P C -1.163 176.084 177.300 -0.088 0.000 1.239 131 P CA -0.311 62.756 63.100 -0.054 0.000 0.789 131 P CB 0.944 32.615 31.700 -0.048 0.000 0.933 132 I N -4.016 116.537 120.570 -0.028 0.000 3.673 132 I HA 0.050 4.217 4.170 -0.005 0.000 0.315 132 I C -2.234 173.903 176.117 0.034 0.000 0.485 132 I CA 1.244 62.536 61.300 -0.014 0.000 1.132 132 I CB -1.360 36.607 38.000 -0.056 0.000 3.807 132 I HN 0.112 8.321 8.210 -0.001 0.000 1.075 133 P HA 0.074 4.544 4.420 0.084 0.000 0.246 133 P C -1.295 176.115 177.300 0.183 0.000 1.675 133 P CA -0.230 62.926 63.100 0.094 0.000 0.908 133 P CB -1.978 29.767 31.700 0.074 0.000 1.890 134 G N 0.058 108.953 108.800 0.158 0.000 2.563 134 G HA2 -0.085 4.221 3.960 0.298 0.000 0.295 134 G HA3 -0.085 3.952 3.960 0.128 0.000 0.295 134 G C -0.221 174.770 174.900 0.152 0.000 0.874 134 G CA -0.074 45.139 45.100 0.189 0.000 1.642 134 G HN 0.509 8.765 8.290 0.106 0.098 0.483 135 L N 4.276 125.628 121.223 0.215 0.000 1.988 135 L HA -0.180 4.223 4.340 0.105 0.000 0.207 135 L C 0.164 177.003 176.870 -0.051 0.000 1.071 135 L CA 2.904 57.797 54.840 0.088 0.000 0.744 135 L CB 0.286 42.423 42.059 0.130 0.000 0.893 135 L HN -0.504 8.000 8.230 0.457 0.000 0.433 136 D N -5.038 115.244 120.400 -0.195 0.000 2.328 136 D HA -0.026 4.538 4.640 -0.127 0.000 0.226 136 D C 0.087 176.333 176.300 -0.090 0.000 1.066 136 D CA 1.238 55.134 54.000 -0.174 0.000 0.861 136 D CB -0.224 40.410 40.800 -0.277 0.000 0.912 136 D HN 0.199 8.353 8.370 -0.360 0.000 0.521 137 E N -2.743 117.435 120.200 -0.036 0.000 2.079 137 E HA -0.088 4.259 4.350 -0.005 0.000 0.191 137 E C 1.574 178.170 176.600 -0.006 0.000 0.961 137 E CA 1.359 57.759 56.400 -0.000 0.000 0.823 137 E CB 0.275 30.000 29.700 0.043 0.000 0.789 137 E HN -0.171 7.969 8.360 -0.018 0.209 0.459 138 L N -4.237 116.988 121.223 0.004 0.000 2.089 138 L HA -0.121 4.462 4.340 0.012 -0.236 0.213 138 L C 1.660 178.505 176.870 -0.042 0.000 1.079 138 L CA 2.099 56.938 54.840 -0.001 0.000 0.758 138 L CB -0.576 41.497 42.059 0.023 0.000 0.891 138 L HN -1.009 7.232 8.230 0.019 0.000 0.433 139 G N -3.501 105.263 108.800 -0.060 0.000 2.444 139 G HA2 -0.309 3.588 3.960 -0.105 0.000 0.289 139 G HA3 -0.309 3.600 3.960 -0.085 0.000 0.289 139 G C -0.354 174.500 174.900 -0.077 0.000 0.814 139 G CA 1.610 46.660 45.100 -0.084 0.000 1.820 139 G HN -0.001 8.242 8.290 -0.052 0.016 0.453 140 V N 0.858 120.726 119.914 -0.076 0.000 1.057 140 V HA -0.171 3.908 4.120 -0.068 0.000 0.093 140 V C 0.045 176.113 176.094 -0.044 0.000 2.554 140 V CA 0.728 62.991 62.300 -0.061 0.000 3.687 140 V CB 0.515 32.305 31.823 -0.055 0.000 0.994 140 V HN -0.243 7.891 8.190 -0.089 0.003 1.046 141 G N 0.849 109.632 108.800 -0.028 0.000 2.684 141 G HA2 -0.074 3.881 3.960 -0.008 0.000 0.255 141 G HA3 -0.074 3.887 3.960 0.002 0.000 0.255 141 G C -2.182 172.718 174.900 -0.001 0.000 1.219 141 G CA 0.213 45.308 45.100 -0.009 0.000 0.901 141 G HN -0.175 8.099 8.290 -0.027 0.000 0.548 142 N N -3.365 115.346 118.700 0.020 0.000 5.824 142 N HA -0.053 4.733 4.740 0.077 0.000 0.136 142 N C -1.853 173.679 175.510 0.038 0.000 0.985 142 N CA -0.057 53.020 53.050 0.044 0.000 1.193 142 N CB 1.118 39.624 38.487 0.033 0.000 1.465 142 N HN -0.040 8.351 8.380 0.017 0.000 1.079 143 S N 3.150 118.877 115.700 0.045 0.000 2.806 143 S HA 0.397 4.881 4.470 0.024 0.000 0.315 143 S C -1.372 173.245 174.600 0.028 0.000 1.127 143 S CA -0.142 58.076 58.200 0.030 0.000 0.918 143 S CB 2.186 65.400 63.200 0.024 0.000 1.240 143 S HN 0.368 8.715 8.310 0.062 0.000 0.552 144 D N -1.311 119.100 120.400 0.018 0.000 1.769 144 D HA 0.089 4.735 4.640 0.011 0.000 0.521 144 D C -1.262 175.043 176.300 0.008 0.000 0.976 144 D CA 1.202 55.210 54.000 0.013 0.000 1.053 144 D CB 1.108 41.916 40.800 0.014 0.000 1.746 144 D HN 0.200 8.579 8.370 0.016 0.000 0.532 145 A N -0.419 122.406 122.820 0.008 0.000 2.486 145 A HA 0.287 4.611 4.320 0.005 0.000 0.277 145 A C -1.748 175.840 177.584 0.007 0.000 1.282 145 A CA -0.220 51.821 52.037 0.006 0.000 0.784 145 A CB 1.500 20.503 19.000 0.005 0.000 1.350 145 A HN -0.429 7.727 8.150 0.010 0.000 0.454 146 A N -3.695 119.128 122.820 0.006 0.000 2.443 146 A HA -0.241 4.082 4.320 0.005 0.000 0.686 146 A C -0.917 176.671 177.584 0.006 0.000 0.144 146 A CA 0.104 52.144 52.037 0.006 0.000 0.033 146 A CB -0.441 18.562 19.000 0.006 0.000 3.972 146 A HN 0.086 8.239 8.150 0.005 0.000 0.548 147 A N -0.220 122.603 122.820 0.006 0.000 1.845 147 A HA -0.101 4.384 4.320 0.006 -0.161 0.215 147 A C -1.455 176.134 177.584 0.007 0.000 1.195 147 A CA 2.173 54.214 52.037 0.006 0.000 0.616 147 A CB -1.359 17.645 19.000 0.006 0.000 0.832 147 A HN 0.308 8.461 8.150 0.005 0.000 0.443 148 P HA -0.326 4.099 4.420 0.008 0.000 0.140 148 P C -1.007 176.299 177.300 0.009 0.000 0.817 148 P CA 1.042 64.147 63.100 0.008 0.000 1.248 148 P CB -2.026 29.678 31.700 0.007 0.000 1.542 149 G N 3.438 112.244 108.800 0.010 0.000 3.177 149 G HA2 -0.357 3.575 3.960 0.010 0.000 0.682 149 G HA3 -0.357 3.618 3.960 0.012 -0.008 0.682 149 G C -0.058 174.849 174.900 0.012 0.000 1.002 149 G CA -0.191 44.916 45.100 0.011 0.000 0.910 149 G HN -0.221 8.071 8.290 0.009 0.003 0.538 150 T N 3.067 117.628 114.554 0.011 0.000 3.040 150 T HA -0.086 4.270 4.350 0.011 0.000 0.250 150 T C -0.497 174.210 174.700 0.013 0.000 1.058 150 T CA -0.929 61.177 62.100 0.010 0.000 0.988 150 T CB 0.544 69.417 68.868 0.007 0.000 0.993 150 T HN -0.083 8.073 8.240 0.011 0.090 0.519 151 R N -1.953 118.558 120.500 0.017 0.000 1.383 151 R HA -0.323 4.034 4.340 0.029 0.000 0.410 151 R C 0.416 176.724 176.300 0.013 0.000 1.316 151 R CA 0.401 56.515 56.100 0.024 0.000 1.123 151 R CB -1.197 29.124 30.300 0.035 0.000 3.323 151 R HN -0.341 7.886 8.270 0.016 0.053 0.492 152 V N 3.476 123.400 119.914 0.016 0.000 2.280 152 V HA -0.456 3.669 4.120 0.009 0.000 0.258 152 V C 1.237 177.327 176.094 -0.006 0.000 1.081 152 V CA 3.616 65.921 62.300 0.009 0.000 1.070 152 V CB -0.189 31.645 31.823 0.017 0.000 0.666 152 V HN 0.788 8.992 8.190 0.024 0.000 0.450 153 I N -3.382 117.174 120.570 -0.024 0.000 2.229 153 I HA -0.460 3.666 4.170 -0.074 0.000 0.250 153 I C 0.573 176.665 176.117 -0.042 0.000 1.096 153 I CA 2.482 63.743 61.300 -0.065 0.000 1.358 153 I CB -0.021 37.899 38.000 -0.134 0.000 1.047 153 I HN -0.740 7.456 8.210 -0.011 0.007 0.422 154 D N -2.273 118.113 120.400 -0.022 0.000 2.422 154 D HA -0.003 4.626 4.640 -0.018 0.000 0.218 154 D C 0.718 177.015 176.300 -0.005 0.000 1.047 154 D CA 0.680 54.672 54.000 -0.014 0.000 0.885 154 D CB 1.562 42.357 40.800 -0.008 0.000 1.035 154 D HN 0.371 8.578 8.370 -0.014 0.154 0.502 155 A N 0.386 123.205 122.820 -0.001 0.000 3.004 155 A HA -0.046 4.276 4.320 0.004 0.000 0.252 155 A C -1.370 176.217 177.584 0.005 0.000 1.802 155 A CA 0.451 52.490 52.037 0.004 0.000 1.424 155 A CB -1.770 17.234 19.000 0.007 0.000 1.005 155 A HN -0.029 7.905 8.150 -0.001 0.215 0.631 156 A N -1.727 121.094 122.820 0.003 0.000 2.604 156 A HA 0.179 4.504 4.320 0.008 0.000 0.206 156 A C -1.560 176.026 177.584 0.003 0.000 1.959 156 A CA 0.687 52.727 52.037 0.005 0.000 1.535 156 A CB 0.851 19.855 19.000 0.006 0.000 0.924 156 A HN 0.365 8.432 8.150 0.000 0.083 0.640 157 T N -1.262 113.293 114.554 0.002 0.000 3.312 157 T HA 0.062 4.413 4.350 0.002 0.000 0.266 157 T C 0.582 175.283 174.700 0.002 0.000 0.849 157 T CA 0.468 62.569 62.100 0.001 0.000 0.897 157 T CB 0.563 69.429 68.868 -0.003 0.000 1.251 157 T HN -0.380 7.861 8.240 0.002 0.000 0.564 158 S N 4.727 120.428 115.700 0.002 0.000 3.122 158 S HA 0.025 4.496 4.470 0.002 0.000 0.249 158 S C -0.687 173.915 174.600 0.004 0.000 1.334 158 S CA -0.191 58.011 58.200 0.002 0.000 1.251 158 S CB -0.661 62.540 63.200 0.002 0.000 1.034 158 S HN -0.177 8.134 8.310 0.001 0.000 0.478 159 M N -0.189 119.414 119.600 0.004 0.000 2.691 159 M HA -0.232 4.251 4.480 0.006 0.000 0.185 159 M C -2.961 173.343 176.300 0.007 0.000 0.998 159 M CA -0.327 54.976 55.300 0.006 0.000 0.632 159 M CB -1.017 31.586 32.600 0.005 0.000 1.219 159 M HN -0.297 7.890 8.290 0.004 0.105 0.829 160 P HA -0.003 4.423 4.420 0.010 0.000 0.267 160 P C -1.274 176.033 177.300 0.011 0.000 1.200 160 P CA 0.365 63.471 63.100 0.010 0.000 0.772 160 P CB 0.488 32.195 31.700 0.011 0.000 0.855 161 R N 1.454 121.962 120.500 0.013 0.000 3.246 161 R HA 0.134 4.483 4.340 0.014 0.000 0.144 161 R C -0.898 175.414 176.300 0.019 0.000 0.772 161 R CA 0.548 56.657 56.100 0.015 0.000 1.364 161 R CB 1.586 31.893 30.300 0.012 0.000 1.665 161 R HN 0.177 8.455 8.270 0.013 0.000 0.520 162 K N 0.081 120.493 120.400 0.019 0.000 2.618 162 K HA 0.084 4.500 4.320 0.030 -0.078 0.322 162 K C -1.991 174.621 176.600 0.020 0.000 1.267 162 K CA -0.110 56.192 56.287 0.025 0.000 1.083 162 K CB 1.497 34.013 32.500 0.027 0.000 1.386 162 K HN -0.529 7.731 8.250 0.016 0.000 0.509 163 V N 1.086 121.010 119.914 0.017 0.000 2.446 163 V HA 0.036 4.162 4.120 0.010 0.000 0.276 163 V C -0.645 175.452 176.094 0.005 0.000 1.030 163 V CA -0.565 61.741 62.300 0.010 0.000 1.033 163 V CB 0.616 32.443 31.823 0.007 0.000 0.993 163 V HN -0.230 7.971 8.190 0.019 0.000 0.477 164 R N 6.338 126.842 120.500 0.006 0.000 2.248 164 R HA 0.021 4.364 4.340 0.004 0.000 0.328 164 R C -0.993 175.305 176.300 -0.003 0.000 1.067 164 R CA -0.909 55.194 56.100 0.004 0.000 0.924 164 R CB -0.040 30.265 30.300 0.008 0.000 1.013 164 R HN 0.241 8.515 8.270 0.008 0.000 0.454 165 I N 5.601 126.163 120.570 -0.014 0.000 2.396 165 I HA -0.137 4.027 4.170 -0.011 0.000 0.289 165 I C -0.583 175.529 176.117 -0.007 0.000 1.056 165 I CA -1.074 60.215 61.300 -0.017 0.000 1.365 165 I CB 0.258 38.233 38.000 -0.043 0.000 1.407 165 I HN -0.142 8.056 8.210 -0.020 0.000 0.509 166 V N 8.443 128.358 119.914 0.001 0.000 3.570 166 V HA -0.013 4.159 4.120 0.005 -0.048 0.257 166 V C -0.124 175.975 176.094 0.009 0.000 1.272 166 V CA 0.535 62.838 62.300 0.005 0.000 1.079 166 V CB 1.029 32.857 31.823 0.008 0.000 0.829 166 V HN 0.592 8.783 8.190 0.002 0.000 0.454 167 Q N -4.321 115.485 119.800 0.010 0.000 2.975 167 Q HA 0.084 4.434 4.340 0.017 0.000 0.324 167 Q C -2.151 173.862 176.000 0.021 0.000 0.830 167 Q CA -0.420 55.393 55.803 0.016 0.000 0.818 167 Q CB 3.540 32.288 28.738 0.017 0.000 1.440 167 Q HN -0.387 7.888 8.270 0.008 0.000 0.475 168 I N -4.027 116.559 120.570 0.028 0.000 3.680 168 I HA 0.181 4.370 4.170 0.032 0.000 0.261 168 I C -0.997 175.137 176.117 0.029 0.000 1.121 168 I CA 0.905 62.225 61.300 0.034 0.000 1.429 168 I CB 1.498 39.529 38.000 0.051 0.000 1.719 168 I HN 0.144 8.371 8.210 0.028 0.000 0.413 169 N N -1.863 116.856 118.700 0.031 0.000 2.576 169 N HA -0.070 4.680 4.740 0.017 0.000 0.322 169 N C -1.339 174.192 175.510 0.035 0.000 0.629 169 N CA 0.296 53.361 53.050 0.023 0.000 1.300 169 N CB 1.891 40.386 38.487 0.012 0.000 1.918 169 N HN -0.325 8.078 8.380 0.038 0.000 1.665 170 E N -1.622 118.607 120.200 0.049 0.000 2.094 170 E HA 0.174 4.562 4.350 0.063 0.000 0.237 170 E C -1.957 174.692 176.600 0.081 0.000 1.460 170 E CA -0.344 56.098 56.400 0.070 0.000 0.965 170 E CB 1.499 31.257 29.700 0.096 0.000 1.641 170 E HN -0.500 7.888 8.360 0.046 0.000 0.532 171 I N -2.504 118.124 120.570 0.097 0.000 4.403 171 I HA 0.264 4.482 4.170 0.080 0.000 0.331 171 I C 0.318 176.491 176.117 0.092 0.000 1.327 171 I CA -0.204 61.144 61.300 0.080 0.000 1.175 171 I CB 0.592 38.623 38.000 0.052 0.000 1.165 171 I HN 0.153 8.429 8.210 0.110 0.000 0.413 172 F N 2.130 122.069 119.950 -0.017 0.000 2.060 172 F HA -0.491 4.026 4.527 -0.017 0.000 0.293 172 F C 0.231 176.007 175.800 -0.040 0.000 1.096 172 F CA 2.890 60.875 58.000 -0.025 0.000 1.241 172 F CB -0.082 38.901 39.000 -0.028 0.000 0.959 172 F HN -0.565 7.883 8.300 0.248 0.000 0.499 173 Q N -1.956 117.980 119.800 0.228 0.000 2.296 173 Q HA 0.073 4.479 4.340 0.109 0.000 0.257 173 Q C -1.147 174.819 176.000 -0.056 0.000 0.942 173 Q CA 0.189 56.034 55.803 0.071 0.000 0.939 173 Q CB 0.564 29.300 28.738 -0.003 0.000 1.198 173 Q HN -0.097 8.312 8.270 0.220 -0.006 0.429 174 V N 2.883 122.767 119.914 -0.050 0.000 5.014 174 V HA 0.106 4.137 4.120 -0.150 0.000 0.822 174 V C -1.538 174.567 176.094 0.019 0.000 2.349 174 V CA 0.253 62.534 62.300 -0.033 0.000 3.839 174 V CB 0.915 32.771 31.823 0.055 0.000 0.868 174 V HN 0.504 8.682 8.190 -0.019 0.000 0.659 175 E N 3.647 123.842 120.200 -0.008 0.000 2.561 175 E HA 0.311 4.680 4.350 0.031 0.000 0.225 175 E C -1.008 175.607 176.600 0.025 0.000 1.035 175 E CA -0.683 55.726 56.400 0.016 0.000 0.904 175 E CB -0.422 29.282 29.700 0.007 0.000 1.291 175 E HN 0.046 8.381 8.360 -0.041 0.000 0.444 176 T N 1.507 116.101 114.554 0.067 0.000 3.395 176 T HA 0.192 4.577 4.350 0.058 0.000 0.330 176 T C -0.095 174.677 174.700 0.119 0.000 1.076 176 T CA -1.099 61.053 62.100 0.087 0.000 1.070 176 T CB 2.201 71.124 68.868 0.093 0.000 1.119 176 T HN -0.315 7.984 8.240 0.097 0.000 0.462 177 D N 3.844 124.290 120.400 0.078 0.000 2.178 177 D HA -0.270 4.399 4.640 0.048 0.000 0.201 177 D C 1.712 178.053 176.300 0.069 0.000 0.980 177 D CA 2.678 56.713 54.000 0.059 0.000 0.842 177 D CB 0.135 40.958 40.800 0.038 0.000 0.948 177 D HN 0.465 8.872 8.370 0.062 0.000 0.472 178 Q N -2.197 117.666 119.800 0.105 0.000 2.172 178 Q HA -0.207 4.191 4.340 0.098 0.000 0.200 178 Q C 2.283 178.381 176.000 0.162 0.000 0.964 178 Q CA 2.376 58.256 55.803 0.127 0.000 0.855 178 Q CB 0.082 28.905 28.738 0.142 0.000 0.918 178 Q HN 0.097 8.411 8.270 0.106 0.020 0.444 179 F N -2.733 117.235 119.950 0.030 0.000 2.661 179 F HA -0.149 4.409 4.527 0.052 0.000 0.298 179 F C 1.137 176.934 175.800 -0.005 0.000 1.137 179 F CA 1.403 59.420 58.000 0.028 0.000 1.454 179 F CB 0.017 39.033 39.000 0.028 0.000 1.103 179 F HN -0.680 7.678 8.300 0.296 0.120 0.577 180 T N 0.128 114.692 114.554 0.016 0.000 2.720 180 T HA -0.422 3.906 4.350 -0.037 0.000 0.268 180 T C 1.183 175.752 174.700 -0.218 0.000 1.037 180 T CA 4.442 66.497 62.100 -0.076 0.000 1.144 180 T CB -0.378 68.461 68.868 -0.047 0.000 0.864 180 T HN -0.692 7.417 8.240 0.083 0.181 0.444 181 Q N -1.304 118.316 119.800 -0.300 0.000 2.123 181 Q HA -0.127 4.120 4.340 -0.480 -0.194 0.199 181 Q C 2.719 178.468 176.000 -0.419 0.000 0.966 181 Q CA 2.343 57.828 55.803 -0.530 0.000 0.845 181 Q CB 0.157 28.242 28.738 -1.089 0.000 0.907 181 Q HN -0.495 7.634 8.270 -0.222 0.007 0.439 182 L N -0.531 120.474 121.223 -0.365 0.000 2.291 182 L HA -0.198 4.060 4.340 -0.138 0.000 0.214 182 L C 1.763 178.309 176.870 -0.540 0.000 1.120 182 L CA 2.575 57.177 54.840 -0.396 0.000 0.799 182 L CB -0.059 41.669 42.059 -0.552 0.000 0.925 182 L HN -0.377 7.555 8.230 -0.345 0.090 0.446 183 L N -2.982 117.898 121.223 -0.571 0.000 2.554 183 L HA -0.287 3.835 4.340 -0.363 0.000 0.226 183 L C 0.130 176.892 176.870 -0.181 0.000 1.137 183 L CA 0.931 55.559 54.840 -0.355 0.000 0.863 183 L CB -0.303 41.632 42.059 -0.208 0.000 0.985 183 L HN -0.088 7.664 8.230 -0.541 0.154 0.451 184 D N -1.657 118.633 120.400 -0.184 0.000 2.190 184 D HA -0.329 4.249 4.640 -0.104 0.000 0.200 184 D C 0.632 176.890 176.300 -0.069 0.000 0.992 184 D CA 2.952 56.881 54.000 -0.119 0.000 0.854 184 D CB 0.350 41.071 40.800 -0.132 0.000 0.936 184 D HN -0.634 7.409 8.370 -0.242 0.182 0.462 185 A N -3.829 118.951 122.820 -0.066 0.000 1.975 185 A HA -0.074 4.244 4.320 -0.003 0.000 0.215 185 A C -0.624 176.949 177.584 -0.018 0.000 1.170 185 A CA 0.922 52.945 52.037 -0.023 0.000 0.656 185 A CB 0.542 19.536 19.000 -0.010 0.000 0.821 185 A HN -0.619 7.444 8.150 -0.101 0.026 0.449 186 D N -4.770 115.610 120.400 -0.033 0.000 3.076 186 D HA -0.304 4.336 4.640 0.000 0.000 0.218 186 D C -1.100 175.208 176.300 0.014 0.000 1.156 186 D CA 1.108 55.105 54.000 -0.004 0.000 0.921 186 D CB -0.929 39.871 40.800 0.001 0.000 1.113 186 D HN -0.668 7.547 8.370 -0.069 0.114 0.418 187 I N -8.303 112.271 120.570 0.007 0.000 3.588 187 I HA -0.497 3.671 4.170 -0.005 0.000 0.126 187 I C -1.758 174.367 176.117 0.013 0.000 0.989 187 I CA 0.859 62.167 61.300 0.014 0.000 2.745 187 I CB -1.170 36.859 38.000 0.048 0.000 1.196 187 I HN -0.084 8.063 8.210 -0.011 0.057 0.343 188 R N 6.958 127.459 120.500 0.001 0.000 2.429 188 R HA 0.018 4.366 4.340 0.013 0.000 0.302 188 R C 0.009 176.309 176.300 0.000 0.000 1.268 188 R CA -0.857 55.247 56.100 0.006 0.000 1.090 188 R CB -1.082 29.226 30.300 0.013 0.000 1.102 188 R HN 0.171 8.436 8.270 -0.009 0.000 0.522 189 V N 1.299 121.217 119.914 0.008 0.000 2.509 189 V HA -0.291 3.830 4.120 0.001 0.000 0.297 189 V C 0.246 176.343 176.094 0.006 0.000 1.014 189 V CA 1.738 64.042 62.300 0.007 0.000 1.127 189 V CB -0.426 31.405 31.823 0.014 0.000 0.925 189 V HN -0.301 7.898 8.190 0.014 0.000 0.480 190 G N 6.515 115.316 108.800 0.001 0.000 2.229 190 G HA2 -0.318 3.659 3.960 0.006 0.000 0.189 190 G HA3 -0.318 3.647 3.960 0.009 0.000 0.189 190 G C -0.721 174.182 174.900 0.006 0.000 1.000 190 G CA -0.320 44.783 45.100 0.005 0.000 0.663 190 G HN 0.419 8.603 8.290 -0.004 0.104 0.493 191 S N 1.347 117.045 115.700 -0.003 0.000 2.562 191 S HA -0.044 4.442 4.470 0.025 0.000 0.256 191 S C -1.391 173.209 174.600 0.001 0.000 1.248 191 S CA 0.878 59.079 58.200 0.003 0.000 0.988 191 S CB 1.151 64.335 63.200 -0.026 0.000 1.035 191 S HN -0.540 7.708 8.310 -0.013 0.054 0.548 192 E N -0.679 119.532 120.200 0.018 0.000 2.294 192 E HA 0.266 4.620 4.350 0.006 0.000 0.272 192 E C -1.681 174.952 176.600 0.056 0.000 0.896 192 E CA -0.358 56.061 56.400 0.031 0.000 0.802 192 E CB 2.348 32.080 29.700 0.054 0.000 1.267 192 E HN 0.149 8.538 8.360 0.047 0.000 0.406 193 V N -1.321 118.595 119.914 0.003 0.000 3.164 193 V HA 0.514 4.758 4.120 0.207 0.000 0.313 193 V C -2.409 173.714 176.094 0.048 0.000 1.188 193 V CA -2.837 59.486 62.300 0.039 0.000 1.058 193 V CB 3.973 35.722 31.823 -0.123 0.000 1.110 193 V HN 0.441 8.621 8.190 -0.016 0.000 0.453 194 E N -3.515 116.724 120.200 0.064 0.000 2.367 194 E HA 0.405 4.774 4.350 0.032 0.000 0.273 194 E C -2.416 174.206 176.600 0.037 0.000 0.903 194 E CA -2.002 54.424 56.400 0.044 0.000 0.764 194 E CB 3.813 33.541 29.700 0.047 0.000 1.252 194 E HN -0.078 8.338 8.360 0.094 0.000 0.446 195 I N 0.276 120.862 120.570 0.027 0.000 2.785 195 I HA 0.530 4.716 4.170 0.027 0.000 0.302 195 I C -2.026 174.104 176.117 0.021 0.000 1.069 195 I CA -1.926 59.388 61.300 0.024 0.000 1.045 195 I CB 3.407 41.418 38.000 0.019 0.000 1.236 195 I HN 0.026 8.250 8.210 0.023 0.000 0.429 196 V N 0.005 119.932 119.914 0.021 0.000 3.077 196 V HA 0.410 4.540 4.120 0.017 0.000 0.299 196 V C -2.078 174.030 176.094 0.024 0.000 1.276 196 V CA -1.098 61.214 62.300 0.020 0.000 0.993 196 V CB 3.455 35.289 31.823 0.018 0.000 1.076 196 V HN 0.036 8.239 8.190 0.023 0.000 0.434 197 D N 1.057 121.471 120.400 0.023 0.000 2.398 197 D HA 0.275 5.119 4.640 0.042 -0.179 0.247 197 D C 0.029 176.350 176.300 0.035 0.000 1.227 197 D CA -0.856 53.163 54.000 0.031 0.000 0.980 197 D CB 1.614 42.427 40.800 0.022 0.000 1.106 197 D HN -0.044 8.337 8.370 0.018 0.000 0.493 198 R N 0.540 121.070 120.500 0.050 0.000 2.879 198 R HA 0.053 4.412 4.340 0.031 0.000 0.291 198 R C -1.628 174.713 176.300 0.068 0.000 1.246 198 R CA 0.391 56.520 56.100 0.049 0.000 1.083 198 R CB 1.220 31.548 30.300 0.046 0.000 1.274 198 R HN -0.154 8.153 8.270 0.062 0.000 0.393 199 D N 5.303 125.723 120.400 0.034 0.000 2.697 199 D HA -0.318 4.320 4.640 -0.003 0.000 0.235 199 D C 0.118 176.411 176.300 -0.012 0.000 1.167 199 D CA 1.249 55.260 54.000 0.019 0.000 0.656 199 D CB -1.077 39.746 40.800 0.040 0.000 1.025 199 D HN 0.628 9.011 8.370 0.020 0.000 0.419 200 G N -2.940 105.839 108.800 -0.035 0.000 2.392 200 G HA2 -0.514 3.595 3.960 -0.073 0.000 0.290 200 G HA3 -0.514 3.352 3.960 -0.158 0.000 0.290 200 G C -1.849 172.903 174.900 -0.247 0.000 1.032 200 G CA 0.547 45.576 45.100 -0.119 0.000 1.269 200 G HN 0.267 8.551 8.290 -0.011 0.000 0.511 201 H N -1.458 117.611 119.070 -0.001 0.000 3.005 201 H HA 0.367 4.921 4.556 -0.003 0.000 0.311 201 H C -2.621 172.704 175.328 -0.004 0.000 1.366 201 H CA -0.578 55.468 56.048 -0.004 0.000 1.210 201 H CB 3.595 33.354 29.762 -0.006 0.000 1.894 201 H HN -0.376 7.934 8.280 0.049 0.000 0.520 202 I N 0.625 121.301 120.570 0.176 0.000 2.460 202 I HA 0.133 4.342 4.170 0.064 0.000 0.298 202 I C -2.326 173.816 176.117 0.043 0.000 0.989 202 I CA -1.210 60.138 61.300 0.080 0.000 1.173 202 I CB 2.291 40.326 38.000 0.058 0.000 1.338 202 I HN 0.398 8.758 8.210 0.251 0.000 0.456 203 T N 8.021 122.592 114.554 0.028 0.000 3.578 203 T HA 0.206 4.818 4.350 0.001 -0.262 0.343 203 T C -2.247 172.463 174.700 0.017 0.000 1.126 203 T CA -0.485 61.621 62.100 0.010 0.000 1.092 203 T CB 1.712 70.579 68.868 -0.002 0.000 1.160 203 T HN -0.244 8.015 8.240 0.032 0.000 0.469 204 L N 8.432 129.666 121.223 0.018 0.000 2.315 204 L HA 0.169 4.525 4.340 0.027 0.000 0.283 204 L C -0.697 176.199 176.870 0.044 0.000 1.089 204 L CA -0.305 54.551 54.840 0.027 0.000 0.833 204 L CB -0.043 42.028 42.059 0.021 0.000 1.170 204 L HN 0.441 8.679 8.230 0.013 0.000 0.442 205 S N 6.100 121.832 115.700 0.053 0.000 2.422 205 S HA 0.164 4.670 4.470 0.060 0.000 0.298 205 S C -1.941 172.738 174.600 0.131 0.000 1.118 205 S CA 0.005 58.245 58.200 0.068 0.000 1.083 205 S CB 0.454 63.680 63.200 0.042 0.000 0.971 205 S HN 0.578 8.828 8.310 0.045 0.087 0.478 206 H N 6.725 125.798 119.070 0.005 0.000 2.690 206 H HA 0.279 4.839 4.556 0.007 0.000 0.368 206 H C -0.449 174.882 175.328 0.005 0.000 1.150 206 H CA -1.393 54.659 56.048 0.007 0.000 1.174 206 H CB 3.715 33.483 29.762 0.009 0.000 1.684 206 H HN -0.247 8.119 8.280 0.144 0.000 0.538 207 N N 5.523 123.936 118.700 -0.480 0.000 2.247 207 N HA -0.459 4.163 4.740 -0.197 0.000 0.187 207 N C 1.484 176.852 175.510 -0.236 0.000 0.885 207 N CA 3.368 56.197 53.050 -0.369 0.000 0.910 207 N CB -0.403 37.798 38.487 -0.476 0.000 1.055 207 N HN 0.470 8.540 8.380 -0.518 0.000 0.813 208 G N -0.946 107.696 108.800 -0.265 0.000 2.701 208 G HA2 -0.223 3.689 3.960 -0.081 0.000 0.215 208 G HA3 -0.223 3.715 3.960 -0.037 0.000 0.215 208 G C -0.570 174.309 174.900 -0.034 0.000 1.297 208 G CA 1.260 46.307 45.100 -0.089 0.000 0.807 208 G HN 0.097 8.088 8.290 -0.499 -0.001 0.608 209 K N -2.738 117.666 120.400 0.007 0.000 2.454 209 K HA 0.212 4.531 4.320 -0.001 0.000 0.279 209 K C -2.623 173.996 176.600 0.032 0.000 1.020 209 K CA -1.528 54.767 56.287 0.013 0.000 0.850 209 K CB 2.739 35.246 32.500 0.011 0.000 1.529 209 K HN -0.388 7.885 8.250 0.040 0.000 0.390 210 D N -0.667 119.741 120.400 0.012 0.000 2.225 210 D HA 0.530 5.381 4.640 0.029 -0.193 0.249 210 D C 0.319 176.613 176.300 -0.009 0.000 1.052 210 D CA -0.467 53.538 54.000 0.009 0.000 0.909 210 D CB 0.775 41.572 40.800 -0.005 0.000 1.186 210 D HN 0.058 8.427 8.370 -0.001 0.000 0.431 211 V N -6.004 113.906 119.914 -0.007 0.000 3.181 211 V HA 0.467 4.707 4.120 -0.059 -0.155 0.314 211 V C -0.739 175.329 176.094 -0.043 0.000 1.173 211 V CA -3.928 58.355 62.300 -0.029 0.000 1.052 211 V CB 3.336 35.159 31.823 0.001 0.000 1.123 211 V HN -0.053 8.141 8.190 0.007 0.000 0.454 212 E N -0.473 119.694 120.200 -0.056 0.000 2.052 212 E HA 0.118 4.423 4.350 -0.075 0.000 0.192 212 E C 0.767 177.358 176.600 -0.016 0.000 0.958 212 E CA -0.169 56.195 56.400 -0.060 0.000 0.835 212 E CB 1.148 30.796 29.700 -0.087 0.000 0.811 212 E HN -0.244 8.079 8.360 -0.061 0.000 0.462 213 L N -2.728 118.499 121.223 0.007 0.000 3.546 213 L HA -0.316 4.057 4.340 0.055 0.000 0.668 213 L C -0.534 176.361 176.870 0.041 0.000 1.139 213 L CA 0.248 55.110 54.840 0.037 0.000 1.122 213 L CB -0.602 41.479 42.059 0.037 0.000 1.545 213 L HN 0.005 8.236 8.230 0.002 0.000 0.851 214 L N -0.110 121.140 121.223 0.046 0.000 2.489 214 L HA -0.063 4.394 4.340 0.052 -0.086 0.285 214 L C 0.876 177.783 176.870 0.062 0.000 1.259 214 L CA 0.007 54.879 54.840 0.054 0.000 0.828 214 L CB 1.274 43.366 42.059 0.055 0.000 1.094 214 L HN -0.518 7.740 8.230 0.047 0.000 0.524 215 D N 0.380 120.816 120.400 0.059 0.000 2.271 215 D HA -0.322 4.330 4.640 0.020 0.000 0.207 215 D C 0.952 177.312 176.300 0.101 0.000 0.983 215 D CA 3.949 57.976 54.000 0.045 0.000 0.878 215 D CB -0.137 40.676 40.800 0.023 0.000 0.920 215 D HN 0.575 8.982 8.370 0.062 0.000 0.479 216 D N -3.758 116.708 120.400 0.110 0.000 2.289 216 D HA -0.076 4.679 4.640 0.191 0.000 0.207 216 D C 1.109 177.477 176.300 0.114 0.000 0.966 216 D CA 2.400 56.477 54.000 0.128 0.000 0.868 216 D CB 0.347 41.196 40.800 0.083 0.000 0.943 216 D HN 0.080 8.453 8.370 0.085 0.048 0.514 217 L N -0.911 120.374 121.223 0.103 0.000 2.121 217 L HA -0.035 4.362 4.340 0.095 0.000 0.200 217 L C 1.251 178.183 176.870 0.103 0.000 1.077 217 L CA 1.824 56.724 54.840 0.100 0.000 0.766 217 L CB 0.900 43.020 42.059 0.101 0.000 0.931 217 L HN -0.192 7.913 8.230 0.093 0.181 0.452 218 A N -3.964 118.910 122.820 0.090 0.000 3.105 218 A HA -0.005 4.361 4.320 0.076 0.000 0.272 218 A C -1.472 176.165 177.584 0.089 0.000 1.466 218 A CA -0.625 51.457 52.037 0.075 0.000 1.101 218 A CB -2.244 16.783 19.000 0.046 0.000 1.065 218 A HN -0.243 7.955 8.150 0.080 0.000 0.643 219 H N -0.261 118.822 119.070 0.021 0.000 2.388 219 H HA -0.089 4.476 4.556 0.015 0.000 0.304 219 H C 0.073 175.407 175.328 0.010 0.000 1.049 219 H CA 1.951 58.008 56.048 0.015 0.000 1.371 219 H CB 1.324 31.093 29.762 0.012 0.000 1.436 219 H HN -0.586 7.715 8.280 0.200 0.099 0.544 220 T N -2.244 112.438 114.554 0.212 0.000 3.583 220 T HA 0.100 4.528 4.350 0.130 0.000 0.266 220 T C -1.138 173.602 174.700 0.067 0.000 1.296 220 T CA -1.229 60.945 62.100 0.123 0.000 1.668 220 T CB 0.837 69.748 68.868 0.071 0.000 0.832 220 T HN -0.120 8.225 8.240 0.175 0.000 0.649 221 I N 2.411 123.018 120.570 0.062 0.000 2.713 221 I HA 0.012 4.208 4.170 0.043 0.000 0.300 221 I C 0.310 176.446 176.117 0.032 0.000 1.009 221 I CA -2.092 59.234 61.300 0.044 0.000 1.305 221 I CB 0.952 38.977 38.000 0.042 0.000 1.430 221 I HN 0.049 8.300 8.210 0.069 0.000 0.546 222 R N 4.225 124.740 120.500 0.025 0.000 2.565 222 R HA 0.112 4.463 4.340 0.019 0.000 0.286 222 R C -1.357 174.950 176.300 0.013 0.000 1.256 222 R CA -0.025 56.086 56.100 0.019 0.000 1.238 222 R CB -0.914 29.397 30.300 0.017 0.000 1.153 222 R HN 0.067 8.353 8.270 0.027 0.000 0.553 223 I N 2.646 123.223 120.570 0.012 0.000 4.039 223 I HA 0.466 4.732 4.170 0.003 -0.094 0.245 223 I C -0.990 175.132 176.117 0.008 0.000 1.135 223 I CA -2.330 58.974 61.300 0.007 0.000 1.354 223 I CB 2.836 40.840 38.000 0.005 0.000 1.382 223 I HN -0.514 7.705 8.210 0.016 0.000 0.455 224 E N -1.417 118.787 120.200 0.007 0.000 2.281 224 E HA 0.138 4.571 4.350 0.008 -0.078 0.262 224 E C -1.123 175.482 176.600 0.008 0.000 0.933 224 E CA -1.579 54.826 56.400 0.008 0.000 0.809 224 E CB 3.216 32.920 29.700 0.008 0.000 1.242 224 E HN -0.046 8.317 8.360 0.006 0.000 0.418 225 E N 3.769 123.974 120.200 0.008 0.000 1.941 225 E HA 0.041 4.396 4.350 0.008 0.000 0.275 225 E C -0.156 176.449 176.600 0.008 0.000 1.113 225 E CA -1.377 55.028 56.400 0.008 0.000 0.878 225 E CB 0.023 29.727 29.700 0.007 0.000 1.070 225 E HN -0.081 8.284 8.360 0.008 0.000 0.399 226 L N 0.000 121.228 121.223 0.008 0.000 2.949 226 L HA 0.000 4.346 4.340 0.009 0.000 0.249 226 L CA 0.000 54.845 54.840 0.008 0.000 0.813 226 L CB 0.000 42.064 42.059 0.009 0.000 0.961 226 L HN 0.000 8.235 8.230 0.008 0.000 0.502