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 1oo9_1_A DATA FIRST_RESID 83 DATA SEQUENCE FRTFPGIPKW RKTHLTYRIV NYTPDLPKDA VDSAVEKALK VWEEVTPLTF DATA SEQUENCE SRLYEGEADI MISFAVREHG DFYPFDGPGN VLAHAYAPGP GINGDAHFDD DATA SEQUENCE DEQWTKDTTG TNLFLVAAHE IGHSLGLFHS ANTEALMYPL YHSLTDLTRF DATA SEQUENCE RLSQDDINGI QSLYGPPP 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 83 F HA 0.000 4.469 4.527 -0.097 0.000 0.279 83 F C 0.000 175.661 175.800 -0.232 0.000 0.967 83 F CA 0.000 57.913 58.000 -0.144 0.000 1.383 83 F CB 0.000 38.923 39.000 -0.128 0.000 1.145 84 R N -0.534 119.927 120.500 -0.066 0.000 2.092 84 R HA -0.069 4.209 4.340 -0.102 0.000 0.231 84 R C 0.062 176.200 176.300 -0.270 0.000 1.119 84 R CA 2.518 58.518 56.100 -0.167 0.000 0.970 84 R CB 0.039 30.242 30.300 -0.160 0.000 0.864 84 R HN 0.239 8.508 8.270 -0.001 0.000 0.440 85 T N -2.320 111.901 114.554 -0.554 0.000 3.176 85 T HA 0.086 4.291 4.350 -0.241 0.000 0.259 85 T C -0.794 173.691 174.700 -0.359 0.000 0.978 85 T CA 0.703 62.529 62.100 -0.457 0.000 1.050 85 T CB 0.566 69.173 68.868 -0.435 0.000 1.136 85 T HN -0.331 7.368 8.240 -0.902 0.000 0.465 86 F N 2.765 122.754 119.950 0.065 0.000 2.375 86 F HA 0.471 5.012 4.527 0.024 0.000 0.333 86 F C -2.079 173.805 175.800 0.141 0.000 1.104 86 F CA -3.283 54.759 58.000 0.071 0.000 1.149 86 F CB -0.908 38.126 39.000 0.056 0.000 1.190 86 F HN -0.287 6.611 8.300 -2.335 0.000 0.533 87 P HA 0.008 4.447 4.420 0.032 0.000 0.272 87 P C -1.058 176.350 177.300 0.180 0.000 1.230 87 P CA -0.120 63.045 63.100 0.108 0.000 0.788 87 P CB 1.524 33.251 31.700 0.045 0.000 0.949 88 G N -3.005 105.762 108.800 -0.056 0.000 2.348 88 G HA2 -0.088 3.924 3.960 -0.209 0.000 0.606 88 G HA3 -0.088 3.928 3.960 0.094 0.000 0.606 88 G C -2.691 171.654 174.900 -0.925 0.000 1.466 88 G CA -0.655 44.300 45.100 -0.241 0.000 0.950 88 G HN -0.325 7.887 8.290 -0.130 0.000 0.657 89 I N -4.330 115.744 120.570 -0.826 0.000 2.740 89 I HA 0.668 4.209 4.170 -1.047 0.000 0.303 89 I C -1.946 173.792 176.117 -0.632 0.000 1.044 89 I CA -4.234 56.572 61.300 -0.824 0.000 1.064 89 I CB 2.952 40.680 38.000 -0.453 0.000 1.249 89 I HN 0.405 8.152 8.210 -0.572 0.120 0.433 90 P HA -0.097 4.435 4.420 0.186 0.000 0.216 90 P C -1.351 175.873 177.300 -0.126 0.000 1.150 90 P CA 1.724 64.787 63.100 -0.062 0.000 0.837 90 P CB 0.555 32.252 31.700 -0.005 0.000 0.786 91 K N -6.814 113.466 120.400 -0.200 0.000 2.556 91 K HA 0.184 4.444 4.320 -0.101 0.000 0.274 91 K C -1.602 174.957 176.600 -0.068 0.000 0.966 91 K CA -1.787 54.405 56.287 -0.158 0.000 0.865 91 K CB 2.468 34.770 32.500 -0.329 0.000 1.444 91 K HN -0.776 7.344 8.250 -0.217 0.000 0.433 92 W N -0.217 121.198 121.300 0.191 0.000 2.253 92 W HA -0.057 4.638 4.660 0.057 0.000 0.322 92 W C 1.419 177.997 176.519 0.098 0.000 1.342 92 W CA -0.234 57.189 57.345 0.130 0.000 1.218 92 W CB 0.537 30.074 29.460 0.129 0.000 1.205 92 W HN 0.624 9.189 8.180 0.641 0.000 0.551 93 R N 5.741 126.406 120.500 0.274 0.000 3.298 93 R HA -0.052 4.356 4.340 0.113 0.000 0.249 93 R C -0.972 175.404 176.300 0.128 0.000 1.563 93 R CA 0.102 56.290 56.100 0.147 0.000 1.378 93 R CB -1.337 29.012 30.300 0.081 0.000 1.250 93 R HN 0.500 8.943 8.270 0.287 0.000 0.580 94 K N -2.832 117.658 120.400 0.151 0.000 2.587 94 K HA 0.207 4.540 4.320 0.022 0.000 0.276 94 K C -1.611 174.964 176.600 -0.041 0.000 0.956 94 K CA -0.731 55.581 56.287 0.041 0.000 0.857 94 K CB 1.988 34.502 32.500 0.024 0.000 1.431 94 K HN -0.535 7.749 8.250 0.252 0.117 0.420 95 T N -2.523 111.902 114.554 -0.216 0.000 3.031 95 T HA 0.054 4.257 4.350 -0.245 0.000 0.254 95 T C -0.726 173.638 174.700 -0.559 0.000 1.060 95 T CA 0.879 62.739 62.100 -0.400 0.000 1.135 95 T CB 0.279 68.800 68.868 -0.578 0.000 0.896 95 T HN 0.109 8.215 8.240 -0.224 0.000 0.472 96 H N 2.263 121.221 119.070 -0.187 0.000 2.787 96 H HA 0.486 4.993 4.556 -0.288 -0.124 0.275 96 H C -0.383 174.773 175.328 -0.288 0.000 1.183 96 H CA -1.376 54.536 56.048 -0.228 0.000 1.290 96 H CB -0.771 28.913 29.762 -0.129 0.000 1.438 96 H HN -0.458 7.592 8.280 -0.383 0.000 0.487 97 L N 5.544 126.535 121.223 -0.387 0.000 2.375 97 L HA 0.406 4.642 4.340 -0.377 -0.123 0.268 97 L C -0.345 176.437 176.870 -0.146 0.000 1.058 97 L CA -1.803 52.791 54.840 -0.410 0.000 0.803 97 L CB 1.062 42.722 42.059 -0.665 0.000 1.212 97 L HN 0.445 8.330 8.230 -0.574 0.000 0.451 98 T N 1.517 116.025 114.554 -0.077 0.000 2.887 98 T HA 0.698 5.298 4.350 0.107 -0.185 0.288 98 T C -1.505 173.275 174.700 0.133 0.000 1.021 98 T CA -2.662 59.462 62.100 0.039 0.000 1.000 98 T CB 2.211 71.051 68.868 -0.045 0.000 1.034 98 T HN 0.693 9.205 8.240 -0.197 -0.390 0.467 99 Y N 1.906 122.205 120.300 -0.001 0.000 2.615 99 Y HA 0.732 5.384 4.550 -0.017 -0.112 0.341 99 Y C -3.476 172.383 175.900 -0.068 0.000 1.089 99 Y CA -2.688 55.403 58.100 -0.015 0.000 1.049 99 Y CB 3.235 41.704 38.460 0.014 0.000 1.296 99 Y HN 0.420 8.578 8.280 -0.204 0.000 0.470 100 R N -0.559 119.920 120.500 -0.035 0.000 2.564 100 R HA 0.467 4.562 4.340 -0.407 0.000 0.284 100 R C -2.037 174.219 176.300 -0.074 0.000 1.031 100 R CA -1.281 54.712 56.100 -0.179 0.000 0.904 100 R CB 4.619 34.831 30.300 -0.147 0.000 1.199 100 R HN 0.774 9.114 8.270 0.116 0.000 0.443 101 I N 7.409 127.881 120.570 -0.162 0.000 2.243 101 I HA -0.028 4.188 4.170 -0.140 -0.130 0.297 101 I C -0.449 175.571 176.117 -0.162 0.000 1.161 101 I CA 0.699 61.888 61.300 -0.186 0.000 1.298 101 I CB -1.870 35.946 38.000 -0.307 0.000 1.475 101 I HN 0.689 8.728 8.210 -0.284 0.000 0.561 102 V N 5.625 125.505 119.914 -0.057 0.000 2.222 102 V HA -0.441 3.697 4.120 0.031 0.000 0.252 102 V C -0.029 176.103 176.094 0.064 0.000 1.060 102 V CA 3.370 65.684 62.300 0.024 0.000 1.027 102 V CB 0.197 32.067 31.823 0.078 0.000 0.644 102 V HN 0.510 8.648 8.190 -0.039 0.028 0.448 103 N N -4.577 114.165 118.700 0.071 0.000 2.761 103 N HA -0.005 4.893 4.740 0.262 0.000 0.283 103 N C -2.104 173.475 175.510 0.114 0.000 1.377 103 N CA -1.172 51.983 53.050 0.173 0.000 0.791 103 N CB 1.550 40.159 38.487 0.204 0.000 1.540 103 N HN -0.524 7.894 8.380 0.063 0.000 0.539 104 Y N -4.654 115.711 120.300 0.109 0.000 2.562 104 Y HA 0.130 4.692 4.550 0.019 0.000 0.343 104 Y C -0.513 175.206 175.900 -0.302 0.000 1.025 104 Y CA -0.470 57.601 58.100 -0.049 0.000 1.082 104 Y CB 3.040 41.464 38.460 -0.060 0.000 1.264 104 Y HN 0.077 8.587 8.280 0.384 0.000 0.478 105 T N 2.402 116.564 114.554 -0.653 0.000 2.806 105 T HA 0.466 4.535 4.350 -0.468 0.000 0.290 105 T C -0.478 174.077 174.700 -0.242 0.000 0.966 105 T CA -3.752 57.952 62.100 -0.660 0.000 1.060 105 T CB 0.403 68.564 68.868 -1.178 0.000 0.927 105 T HN 0.099 7.867 8.240 -0.786 0.000 0.485 106 P HA -0.114 4.276 4.420 -0.050 0.000 0.216 106 P C -0.233 177.037 177.300 -0.050 0.000 1.153 106 P CA 1.425 64.490 63.100 -0.059 0.000 0.848 106 P CB 0.540 32.220 31.700 -0.032 0.000 0.787 107 D N -3.003 117.374 120.400 -0.039 0.000 2.248 107 D HA -0.305 4.336 4.640 0.001 0.000 0.191 107 D C 0.213 176.516 176.300 0.006 0.000 1.013 107 D CA 2.620 56.622 54.000 0.004 0.000 0.883 107 D CB -0.026 40.821 40.800 0.077 0.000 0.915 107 D HN -0.264 8.073 8.370 -0.047 0.005 0.448 108 L N -2.561 118.650 121.223 -0.021 0.000 2.370 108 L HA 0.330 4.673 4.340 0.005 0.000 0.266 108 L C -2.676 174.184 176.870 -0.017 0.000 1.002 108 L CA -3.045 51.791 54.840 -0.008 0.000 0.818 108 L CB 2.474 44.538 42.059 0.009 0.000 1.325 108 L HN -0.889 7.284 8.230 -0.069 0.015 0.418 109 P HA 0.113 4.506 4.420 -0.045 0.000 0.264 109 P C 0.336 177.629 177.300 -0.011 0.000 1.193 109 P CA -0.130 62.955 63.100 -0.025 0.000 0.763 109 P CB 0.629 32.318 31.700 -0.019 0.000 0.810 110 K N 5.126 125.478 120.400 -0.081 0.000 2.097 110 K HA -0.518 3.853 4.320 0.085 0.000 0.214 110 K C 1.721 178.362 176.600 0.070 0.000 1.052 110 K CA 4.511 60.718 56.287 -0.134 0.000 0.932 110 K CB -0.442 31.702 32.500 -0.592 0.000 0.716 110 K HN 0.375 8.547 8.250 -0.130 0.000 0.455 111 D N -3.743 116.661 120.400 0.006 0.000 2.182 111 D HA -0.232 4.453 4.640 0.075 0.000 0.201 111 D C 1.842 178.176 176.300 0.056 0.000 0.986 111 D CA 3.020 57.046 54.000 0.043 0.000 0.847 111 D CB -0.579 40.226 40.800 0.009 0.000 0.942 111 D HN 0.068 8.408 8.370 -0.047 0.002 0.467 112 A N -1.733 121.113 122.820 0.043 0.000 2.016 112 A HA -0.092 4.237 4.320 0.015 0.000 0.217 112 A C 1.852 179.456 177.584 0.033 0.000 1.162 112 A CA 2.778 54.832 52.037 0.028 0.000 0.662 112 A CB -0.432 18.577 19.000 0.016 0.000 0.812 112 A HN 0.282 8.308 8.150 0.033 0.143 0.450 113 V N 0.225 120.186 119.914 0.078 0.000 2.307 113 V HA -0.543 3.563 4.120 -0.022 0.000 0.245 113 V C 1.561 177.672 176.094 0.028 0.000 1.045 113 V CA 4.382 66.710 62.300 0.047 0.000 1.024 113 V CB -0.344 31.553 31.823 0.123 0.000 0.651 113 V HN -0.536 7.624 8.190 0.124 0.104 0.449 114 D N -0.289 120.178 120.400 0.112 0.000 2.123 114 D HA -0.320 4.369 4.640 0.081 0.000 0.196 114 D C 2.726 179.052 176.300 0.042 0.000 0.992 114 D CA 3.445 57.502 54.000 0.096 0.000 0.833 114 D CB -0.799 40.092 40.800 0.151 0.000 0.954 114 D HN -0.473 8.012 8.370 0.192 0.000 0.455 115 S N -0.193 115.520 115.700 0.023 0.000 2.348 115 S HA -0.332 4.130 4.470 -0.013 0.000 0.221 115 S C 1.750 176.321 174.600 -0.049 0.000 1.033 115 S CA 2.981 61.170 58.200 -0.018 0.000 1.010 115 S CB -0.276 62.908 63.200 -0.028 0.000 0.891 115 S HN -0.647 7.591 8.310 0.037 0.095 0.442 116 A N 1.973 124.770 122.820 -0.038 0.000 1.865 116 A HA -0.273 4.037 4.320 -0.017 0.000 0.217 116 A C 2.188 179.786 177.584 0.023 0.000 1.191 116 A CA 3.164 55.197 52.037 -0.007 0.000 0.623 116 A CB -0.741 18.246 19.000 -0.021 0.000 0.826 116 A HN -0.302 7.832 8.150 -0.027 0.000 0.444 117 V N -1.058 118.813 119.914 -0.071 0.000 2.295 117 V HA -0.575 3.453 4.120 -0.154 0.000 0.246 117 V C 2.149 178.171 176.094 -0.120 0.000 1.049 117 V CA 5.333 67.557 62.300 -0.127 0.000 1.024 117 V CB -0.289 31.437 31.823 -0.161 0.000 0.648 117 V HN 0.247 8.387 8.190 -0.083 0.000 0.447 118 E N -0.502 119.658 120.200 -0.067 0.000 2.047 118 E HA -0.412 3.844 4.350 -0.158 0.000 0.191 118 E C 2.259 178.826 176.600 -0.055 0.000 0.987 118 E CA 3.851 60.211 56.400 -0.066 0.000 0.799 118 E CB -0.248 29.467 29.700 0.024 0.000 0.752 118 E HN -0.231 8.110 8.360 -0.031 0.000 0.449 119 K N -0.245 120.130 120.400 -0.043 0.000 2.103 119 K HA -0.359 3.921 4.320 -0.067 0.000 0.207 119 K C 1.841 178.545 176.600 0.173 0.000 1.048 119 K CA 2.458 58.703 56.287 -0.071 0.000 0.930 119 K CB -0.724 31.557 32.500 -0.364 0.000 0.716 119 K HN 0.102 8.213 8.250 -0.052 0.108 0.444 120 A N -0.706 122.305 122.820 0.318 0.000 1.873 120 A HA -0.314 4.179 4.320 0.288 0.000 0.218 120 A C 2.338 179.907 177.584 -0.024 0.000 1.193 120 A CA 3.038 55.212 52.037 0.228 0.000 0.629 120 A CB -0.646 18.374 19.000 0.033 0.000 0.826 120 A HN -0.312 7.881 8.150 0.219 0.088 0.447 121 L N -2.974 118.129 121.223 -0.201 0.000 2.079 121 L HA -0.524 3.555 4.340 -0.435 0.000 0.210 121 L C 2.196 178.942 176.870 -0.207 0.000 1.081 121 L CA 2.622 57.194 54.840 -0.448 0.000 0.752 121 L CB -0.472 41.054 42.059 -0.889 0.000 0.896 121 L HN -0.039 8.063 8.230 -0.213 0.000 0.433 122 K N -1.582 118.774 120.400 -0.073 0.000 2.103 122 K HA -0.454 3.916 4.320 0.083 0.000 0.207 122 K C 1.772 178.398 176.600 0.043 0.000 1.048 122 K CA 3.471 59.777 56.287 0.031 0.000 0.930 122 K CB -0.168 32.351 32.500 0.031 0.000 0.716 122 K HN -0.196 7.998 8.250 -0.077 0.010 0.444 123 V N -2.169 117.740 119.914 -0.008 0.000 2.370 123 V HA -0.340 3.756 4.120 -0.039 0.000 0.252 123 V C 1.835 177.808 176.094 -0.202 0.000 1.068 123 V CA 3.965 66.189 62.300 -0.127 0.000 1.061 123 V CB -0.207 31.474 31.823 -0.236 0.000 0.656 123 V HN -0.609 7.472 8.190 0.018 0.120 0.455 124 W N -3.723 117.614 121.300 0.061 0.000 2.640 124 W HA -0.082 4.620 4.660 0.069 0.000 0.268 124 W C 1.764 178.358 176.519 0.125 0.000 1.263 124 W CA 2.091 59.485 57.345 0.081 0.000 1.344 124 W CB 0.180 29.683 29.460 0.071 0.000 1.093 124 W HN -0.623 7.460 8.180 0.024 0.111 0.603 125 E N 0.988 121.401 120.200 0.355 0.000 2.106 125 E HA -0.274 4.242 4.350 0.277 0.000 0.192 125 E C 2.838 179.541 176.600 0.171 0.000 0.984 125 E CA 3.280 59.846 56.400 0.278 0.000 0.806 125 E CB -0.445 29.419 29.700 0.274 0.000 0.750 125 E HN -0.525 7.908 8.360 0.298 0.105 0.458 126 E N -0.874 119.406 120.200 0.133 0.000 2.153 126 E HA -0.277 4.121 4.350 0.080 0.000 0.194 126 E C 1.520 178.176 176.600 0.093 0.000 0.988 126 E CA 2.745 59.198 56.400 0.088 0.000 0.811 126 E CB 0.084 29.814 29.700 0.050 0.000 0.746 126 E HN -0.344 8.076 8.360 0.131 0.018 0.466 127 V N -9.719 110.273 119.914 0.130 0.000 3.649 127 V HA 0.249 4.430 4.120 0.101 0.000 0.275 127 V C -1.278 174.911 176.094 0.159 0.000 1.281 127 V CA -0.855 61.529 62.300 0.141 0.000 1.143 127 V CB 0.023 31.949 31.823 0.171 0.000 0.892 127 V HN -0.725 7.446 8.190 0.162 0.116 0.441 128 T N -3.844 110.801 114.554 0.152 0.000 2.787 128 T HA 0.620 5.209 4.350 0.130 -0.161 0.297 128 T C -2.052 172.696 174.700 0.080 0.000 1.221 128 T CA -3.267 58.910 62.100 0.129 0.000 1.006 128 T CB 1.716 70.667 68.868 0.139 0.000 1.328 128 T HN -0.655 7.500 8.240 0.151 0.176 0.509 129 P HA 0.202 4.640 4.420 0.029 0.000 0.257 129 P C -1.229 176.032 177.300 -0.065 0.000 1.325 129 P CA -0.347 62.758 63.100 0.009 0.000 0.850 129 P CB 0.079 31.783 31.700 0.007 0.000 1.324 130 L N 0.575 121.738 121.223 -0.100 0.000 2.439 130 L HA 0.141 4.435 4.340 -0.356 -0.168 0.269 130 L C 0.449 177.178 176.870 -0.236 0.000 1.179 130 L CA 0.021 54.697 54.840 -0.273 0.000 0.828 130 L CB 1.072 42.904 42.059 -0.379 0.000 1.106 130 L HN -0.798 7.312 8.230 -0.037 0.098 0.467 131 T N -2.222 112.097 114.554 -0.392 0.000 2.900 131 T HA 0.317 4.656 4.350 -0.018 0.000 0.295 131 T C -1.731 172.691 174.700 -0.462 0.000 1.044 131 T CA -1.741 60.245 62.100 -0.189 0.000 0.995 131 T CB 2.423 71.346 68.868 0.092 0.000 1.072 131 T HN 0.254 8.183 8.240 -0.518 0.000 0.473 132 F N 2.413 122.413 119.950 0.083 0.000 2.507 132 F HA 0.696 5.532 4.527 0.121 -0.236 0.328 132 F C -0.048 175.900 175.800 0.248 0.000 1.136 132 F CA -1.393 56.697 58.000 0.150 0.000 0.930 132 F CB 3.418 42.462 39.000 0.073 0.000 1.166 132 F HN -0.404 8.195 8.300 0.259 -0.144 0.436 133 S N 3.998 119.900 115.700 0.337 0.000 2.449 133 S HA 0.363 4.934 4.470 0.169 0.000 0.310 133 S C -0.975 173.556 174.600 -0.115 0.000 1.096 133 S CA -1.294 56.992 58.200 0.143 0.000 1.095 133 S CB 2.010 65.236 63.200 0.043 0.000 1.007 133 S HN 0.657 9.133 8.310 0.276 0.000 0.474 134 R N 5.810 126.144 120.500 -0.277 0.000 2.441 134 R HA 0.302 3.763 4.340 -1.722 -0.154 0.284 134 R C -0.993 175.066 176.300 -0.402 0.000 1.070 134 R CA 0.496 56.129 56.100 -0.777 0.000 1.047 134 R CB 1.000 30.999 30.300 -0.502 0.000 1.016 134 R HN 0.481 8.729 8.270 -0.037 0.000 0.477 135 L N 5.346 126.256 121.223 -0.521 0.000 2.283 135 L HA 0.372 4.713 4.340 0.002 0.000 0.259 135 L C -1.332 175.302 176.870 -0.393 0.000 1.027 135 L CA -0.936 53.768 54.840 -0.227 0.000 0.828 135 L CB 3.701 45.667 42.059 -0.154 0.000 1.380 135 L HN 0.089 7.863 8.230 -0.761 0.000 0.425 136 Y N -2.111 118.154 120.300 -0.058 0.000 2.672 136 Y HA 0.178 4.723 4.550 -0.009 0.000 0.252 136 Y C -1.114 174.787 175.900 0.002 0.000 1.132 136 Y CA -0.495 57.595 58.100 -0.017 0.000 1.228 136 Y CB 1.173 39.631 38.460 -0.002 0.000 1.310 136 Y HN 0.269 8.676 8.280 0.212 0.000 0.549 137 E N -1.228 119.037 120.200 0.107 0.000 2.390 137 E HA 0.078 4.472 4.350 0.074 0.000 0.280 137 E C -0.941 175.685 176.600 0.042 0.000 0.992 137 E CA -0.488 55.957 56.400 0.075 0.000 0.790 137 E CB 3.053 32.800 29.700 0.078 0.000 1.248 137 E HN -0.698 7.705 8.360 0.072 0.000 0.447 138 G N 0.342 109.165 108.800 0.039 0.000 2.760 138 G HA2 -0.194 3.786 3.960 0.033 0.000 0.246 138 G HA3 -0.194 3.782 3.960 0.025 0.000 0.246 138 G C -1.353 173.563 174.900 0.027 0.000 1.359 138 G CA -0.667 44.451 45.100 0.030 0.000 0.861 138 G HN 0.007 8.324 8.290 0.045 0.000 0.541 139 E N 0.093 120.310 120.200 0.029 0.000 2.115 139 E HA 0.065 4.440 4.350 0.041 0.000 0.282 139 E C -0.437 176.177 176.600 0.025 0.000 0.987 139 E CA -0.694 55.728 56.400 0.036 0.000 0.797 139 E CB 0.543 30.273 29.700 0.049 0.000 1.086 139 E HN 0.129 8.506 8.360 0.028 0.000 0.397 140 A N 5.811 128.642 122.820 0.018 0.000 2.240 140 A HA 0.019 4.330 4.320 -0.015 0.000 0.292 140 A C -0.711 176.891 177.584 0.031 0.000 1.121 140 A CA -1.068 50.971 52.037 0.003 0.000 0.851 140 A CB 1.783 20.771 19.000 -0.019 0.000 1.167 140 A HN -0.204 7.959 8.150 0.023 0.000 0.503 141 D N -0.658 119.736 120.400 -0.011 0.000 2.077 141 D HA -0.137 4.541 4.640 0.063 0.000 0.196 141 D C 0.784 177.158 176.300 0.124 0.000 0.986 141 D CA 2.888 56.873 54.000 -0.025 0.000 0.829 141 D CB 0.711 41.248 40.800 -0.437 0.000 0.983 141 D HN -0.098 8.146 8.370 -0.042 0.101 0.453 142 I N 1.231 121.871 120.570 0.116 0.000 2.287 142 I HA -0.037 4.261 4.170 0.215 0.000 0.290 142 I C -1.504 174.702 176.117 0.149 0.000 1.069 142 I CA -0.383 61.023 61.300 0.176 0.000 1.237 142 I CB -0.128 37.981 38.000 0.182 0.000 1.418 142 I HN -0.514 7.747 8.210 0.085 0.000 0.481 143 M N 8.221 127.895 119.600 0.123 0.000 2.151 143 M HA 0.276 4.923 4.480 0.080 -0.119 0.349 143 M C -0.532 175.808 176.300 0.067 0.000 1.284 143 M CA -1.960 53.396 55.300 0.094 0.000 1.173 143 M CB -1.496 31.172 32.600 0.114 0.000 1.469 143 M HN -0.182 8.477 8.290 0.140 -0.285 0.439 144 I N 7.331 127.934 120.570 0.055 0.000 2.395 144 I HA 0.551 4.986 4.170 0.069 -0.224 0.289 144 I C -0.744 175.370 176.117 -0.005 0.000 1.023 144 I CA -0.422 60.895 61.300 0.029 0.000 1.350 144 I CB 0.477 38.462 38.000 -0.025 0.000 1.409 144 I HN 0.851 8.998 8.210 0.060 0.099 0.507 145 S N 3.583 119.308 115.700 0.041 0.000 2.565 145 S HA 0.379 4.832 4.470 -0.028 0.000 0.269 145 S C -1.645 172.949 174.600 -0.011 0.000 1.153 145 S CA -1.013 57.216 58.200 0.047 0.000 0.835 145 S CB 2.900 66.227 63.200 0.211 0.000 1.122 145 S HN 0.442 8.834 8.310 0.137 0.000 0.462 146 F N 0.869 120.898 119.950 0.131 0.000 2.421 146 F HA 0.688 5.516 4.527 0.218 -0.170 0.337 146 F C -0.011 175.856 175.800 0.113 0.000 1.105 146 F CA -0.949 57.135 58.000 0.139 0.000 1.049 146 F CB 2.478 41.527 39.000 0.080 0.000 1.139 146 F HN 0.217 9.089 8.300 0.364 -0.353 0.479 147 A N 1.778 124.757 122.820 0.266 0.000 2.588 147 A HA 0.408 4.843 4.320 0.191 0.000 0.290 147 A C -3.086 174.623 177.584 0.207 0.000 1.136 147 A CA -1.078 51.061 52.037 0.170 0.000 0.681 147 A CB 3.728 22.708 19.000 -0.034 0.000 1.282 147 A HN 1.004 9.319 8.150 0.274 0.000 0.421 148 V N -1.344 118.706 119.914 0.225 0.000 2.841 148 V HA 0.282 4.543 4.120 0.235 0.000 0.310 148 V C -0.000 176.263 176.094 0.281 0.000 1.090 148 V CA -1.085 61.354 62.300 0.230 0.000 0.930 148 V CB 3.444 35.356 31.823 0.147 0.000 1.014 148 V HN 0.321 8.639 8.190 0.213 0.000 0.425 149 R N -0.228 120.456 120.500 0.307 0.000 3.772 149 R HA -0.418 4.319 4.340 0.254 -0.244 0.480 149 R C 0.571 177.037 176.300 0.276 0.000 0.241 149 R CA 1.316 57.567 56.100 0.251 0.000 1.508 149 R CB -1.144 29.244 30.300 0.147 0.000 0.956 149 R HN 0.294 8.750 8.270 0.312 0.000 0.583 150 E N 2.505 122.786 120.200 0.135 0.000 2.376 150 E HA -0.122 4.186 4.350 -0.070 0.000 0.266 150 E C -0.534 176.120 176.600 0.090 0.000 1.009 150 E CA 1.411 57.828 56.400 0.028 0.000 0.902 150 E CB -0.228 29.459 29.700 -0.022 0.000 0.972 150 E HN 0.268 8.688 8.360 0.100 0.000 0.439 151 H N 4.177 123.217 119.070 -0.051 0.000 3.038 151 H HA 0.193 4.734 4.556 -0.026 0.000 0.238 151 H C -0.988 174.277 175.328 -0.106 0.000 1.246 151 H CA -1.178 54.833 56.048 -0.061 0.000 0.966 151 H CB -0.263 29.465 29.762 -0.058 0.000 2.394 151 H HN 0.568 8.544 8.280 -0.506 0.000 0.633 152 G N 2.465 111.124 108.800 -0.235 0.000 3.211 152 G HA2 -0.401 3.453 3.960 -0.177 0.000 0.206 152 G HA3 -0.401 3.500 3.960 -0.098 0.000 0.206 152 G C -0.696 174.010 174.900 -0.324 0.000 1.418 152 G CA 0.203 45.180 45.100 -0.204 0.000 0.958 152 G HN 0.098 8.528 8.290 -0.250 -0.290 0.567 153 D N 0.463 120.693 120.400 -0.283 0.000 2.393 153 D HA -0.001 4.499 4.640 -0.233 0.000 0.246 153 D C 0.893 176.945 176.300 -0.413 0.000 1.275 153 D CA -0.750 53.129 54.000 -0.202 0.000 0.979 153 D CB 0.422 41.358 40.800 0.228 0.000 1.101 153 D HN -0.584 7.628 8.370 -0.265 0.000 0.505 154 F N -2.931 116.875 119.950 -0.240 0.000 2.725 154 F HA 0.007 4.315 4.527 -0.364 0.000 0.303 154 F C -0.623 174.710 175.800 -0.778 0.000 1.167 154 F CA 0.629 58.327 58.000 -0.503 0.000 1.403 154 F CB -0.302 38.330 39.000 -0.613 0.000 1.077 154 F HN 0.201 8.622 8.300 0.201 0.000 0.537 155 Y N -1.494 118.726 120.300 -0.133 0.000 2.705 155 Y HA 0.213 4.700 4.550 -0.106 0.000 0.355 155 Y C -2.562 173.168 175.900 -0.282 0.000 1.039 155 Y CA -3.365 54.621 58.100 -0.189 0.000 1.233 155 Y CB -0.198 38.096 38.460 -0.276 0.000 1.103 155 Y HN -0.725 7.582 8.280 -0.128 -0.104 0.624 156 P HA -0.098 4.347 4.420 -0.149 -0.114 0.269 156 P C -1.250 176.111 177.300 0.101 0.000 1.209 156 P CA -0.310 62.758 63.100 -0.053 0.000 0.776 156 P CB 0.532 32.222 31.700 -0.017 0.000 0.876 157 F N 0.784 120.921 119.950 0.312 0.000 2.389 157 F HA -0.049 4.609 4.527 0.219 0.000 0.337 157 F C 1.142 177.017 175.800 0.126 0.000 1.112 157 F CA -0.327 57.800 58.000 0.211 0.000 1.192 157 F CB 0.993 40.086 39.000 0.156 0.000 1.185 157 F HN -0.001 8.467 8.300 0.437 0.094 0.552 158 D N 0.276 120.878 120.400 0.336 0.000 2.504 158 D HA -0.054 4.678 4.640 0.153 0.000 0.243 158 D C 0.641 177.009 176.300 0.112 0.000 1.203 158 D CA -1.155 52.951 54.000 0.177 0.000 0.847 158 D CB -1.450 39.434 40.800 0.140 0.000 0.973 158 D HN 0.327 8.952 8.370 0.424 0.000 0.490 159 G N 0.370 109.239 108.800 0.116 0.000 2.698 159 G HA2 -0.378 3.896 3.960 0.058 0.000 0.233 159 G HA3 -0.378 3.609 3.960 0.046 0.000 0.233 159 G C -2.808 172.090 174.900 -0.003 0.000 1.352 159 G CA -0.593 44.538 45.100 0.053 0.000 0.879 159 G HN -0.913 7.404 8.290 0.178 0.080 0.567 160 P HA -0.311 4.130 4.420 -0.115 -0.090 0.268 160 P C -0.195 177.069 177.300 -0.061 0.000 1.205 160 P CA 0.288 63.346 63.100 -0.070 0.000 0.771 160 P CB 0.048 31.712 31.700 -0.060 0.000 0.858 161 G N 3.614 112.356 108.800 -0.097 0.000 2.725 161 G HA2 -0.449 3.458 3.960 -0.089 0.000 0.220 161 G HA3 -0.449 3.485 3.960 -0.044 0.000 0.220 161 G C -0.870 174.000 174.900 -0.051 0.000 1.357 161 G CA -0.600 44.457 45.100 -0.071 0.000 0.866 161 G HN -0.296 8.290 8.290 -0.148 -0.385 0.548 162 N N -2.085 116.601 118.700 -0.024 0.000 2.057 162 N HA -0.458 4.284 4.740 0.004 0.000 0.158 162 N C -0.322 175.183 175.510 -0.008 0.000 0.489 162 N CA 2.001 55.050 53.050 -0.002 0.000 1.377 162 N CB -0.551 37.948 38.487 0.020 0.000 1.348 162 N HN -0.089 8.280 8.380 -0.019 0.000 0.413 163 V N 4.297 124.226 119.914 0.026 0.000 2.405 163 V HA -0.160 3.974 4.120 0.024 0.000 0.264 163 V C -0.804 175.269 176.094 -0.034 0.000 1.048 163 V CA 0.517 62.847 62.300 0.051 0.000 0.966 163 V CB 0.003 31.931 31.823 0.174 0.000 1.015 163 V HN 0.342 9.128 8.190 0.052 -0.565 0.477 164 L N 6.904 128.066 121.223 -0.101 0.000 2.307 164 L HA 0.051 4.215 4.340 -0.294 0.000 0.211 164 L C -0.405 176.329 176.870 -0.226 0.000 1.099 164 L CA 0.296 55.014 54.840 -0.203 0.000 0.816 164 L CB -0.449 41.498 42.059 -0.186 0.000 0.952 164 L HN 0.359 8.546 8.230 -0.071 0.000 0.455 165 A N -7.119 115.622 122.820 -0.132 0.000 2.567 165 A HA 0.060 4.150 4.320 -0.383 0.000 0.291 165 A C -2.074 175.539 177.584 0.048 0.000 1.048 165 A CA -0.182 51.745 52.037 -0.183 0.000 0.661 165 A CB 1.856 20.620 19.000 -0.393 0.000 1.288 165 A HN -0.758 7.370 8.150 -0.037 0.000 0.424 166 H N -3.098 115.992 119.070 0.035 0.000 2.985 166 H HA 0.373 4.850 4.556 -0.131 0.000 0.360 166 H C -2.894 172.226 175.328 -0.346 0.000 1.221 166 H CA -1.326 54.640 56.048 -0.136 0.000 1.121 166 H CB 2.378 32.043 29.762 -0.161 0.000 1.854 166 H HN 0.009 8.129 8.280 -0.291 -0.015 0.551 167 A N -1.590 121.119 122.820 -0.184 0.000 2.594 167 A HA 0.550 4.739 4.320 -0.400 -0.108 0.291 167 A C -2.171 175.108 177.584 -0.507 0.000 1.105 167 A CA -0.667 51.177 52.037 -0.322 0.000 0.694 167 A CB 3.241 22.185 19.000 -0.094 0.000 1.291 167 A HN -0.005 8.007 8.150 -0.230 0.000 0.410 168 Y N -1.554 118.742 120.300 -0.007 0.000 2.487 168 Y HA 0.177 4.666 4.550 -0.101 0.000 0.337 168 Y C -1.072 174.806 175.900 -0.036 0.000 1.076 168 Y CA -1.503 56.576 58.100 -0.036 0.000 1.115 168 Y CB 3.398 41.868 38.460 0.018 0.000 1.235 168 Y HN 0.579 8.845 8.280 -0.023 0.000 0.468 169 A N -0.066 122.829 122.820 0.125 0.000 2.346 169 A HA 0.659 5.210 4.320 -0.051 -0.261 0.252 169 A C -1.515 175.982 177.584 -0.145 0.000 1.089 169 A CA -2.499 49.538 52.037 0.001 0.000 0.797 169 A CB -0.626 18.435 19.000 0.102 0.000 1.047 169 A HN 0.437 8.702 8.150 0.191 0.000 0.494 170 P HA -0.100 3.258 4.420 -1.770 0.000 0.267 170 P C -0.568 176.240 177.300 -0.821 0.000 1.195 170 P CA 0.890 63.269 63.100 -1.202 0.000 0.773 170 P CB 0.404 31.282 31.700 -1.370 0.000 0.837 171 G N -1.750 106.502 108.800 -0.913 0.000 2.369 171 G HA2 -0.055 3.725 3.960 -0.300 0.000 0.293 171 G HA3 -0.055 3.751 3.960 -0.257 0.000 0.293 171 G C -3.447 171.437 174.900 -0.026 0.000 1.301 171 G CA -0.624 44.279 45.100 -0.329 0.000 0.913 171 G HN -0.154 7.110 8.290 -1.710 0.000 0.540 172 P HA 0.136 4.638 4.420 0.137 0.000 0.277 172 P C 0.349 177.690 177.300 0.068 0.000 1.240 172 P CA 0.292 63.436 63.100 0.074 0.000 0.798 172 P CB 0.962 32.684 31.700 0.035 0.000 0.979 173 G N 2.061 110.915 108.800 0.091 0.000 2.565 173 G HA2 -0.371 3.637 3.960 0.080 0.000 0.295 173 G HA3 -0.371 3.619 3.960 0.050 0.000 0.295 173 G C 0.232 175.186 174.900 0.090 0.000 1.165 173 G CA 0.815 45.961 45.100 0.076 0.000 0.977 173 G HN 0.142 8.495 8.290 0.105 0.000 0.546 174 I N 5.670 126.265 120.570 0.042 0.000 2.916 174 I HA -0.123 4.315 4.170 0.109 -0.202 0.267 174 I C 0.043 176.193 176.117 0.055 0.000 1.263 174 I CA 0.108 61.428 61.300 0.034 0.000 1.471 174 I CB 0.210 38.155 38.000 -0.092 0.000 1.089 174 I HN 0.200 8.417 8.210 0.012 0.000 0.468 175 N N -0.320 118.412 118.700 0.054 0.000 2.416 175 N HA -0.215 4.601 4.740 0.126 0.000 0.246 175 N C 0.542 176.201 175.510 0.247 0.000 1.260 175 N CA 2.627 55.740 53.050 0.104 0.000 0.897 175 N CB 0.145 38.627 38.487 -0.008 0.000 1.110 175 N HN -0.853 7.492 8.380 0.035 0.056 0.439 176 G N 2.311 111.268 108.800 0.261 0.000 2.328 176 G HA2 -0.454 3.803 3.960 0.360 0.000 0.256 176 G HA3 -0.454 3.935 3.960 0.714 0.000 0.256 176 G C -0.550 174.527 174.900 0.295 0.000 1.014 176 G CA 0.396 45.742 45.100 0.410 0.000 0.620 176 G HN 0.223 8.453 8.290 0.209 0.185 0.530 177 D N 3.195 123.747 120.400 0.255 0.000 2.378 177 D HA -0.158 4.619 4.640 0.105 -0.074 0.238 177 D C -1.980 174.291 176.300 -0.048 0.000 1.180 177 D CA 1.353 55.423 54.000 0.116 0.000 0.895 177 D CB 0.450 41.313 40.800 0.105 0.000 1.192 177 D HN -0.647 7.786 8.370 0.297 0.115 0.438 178 A N -1.762 120.938 122.820 -0.200 0.000 2.381 178 A HA 0.547 4.726 4.320 -0.437 -0.122 0.299 178 A C -2.159 175.132 177.584 -0.489 0.000 1.049 178 A CA -1.040 50.781 52.037 -0.360 0.000 0.715 178 A CB 3.064 21.962 19.000 -0.169 0.000 1.222 178 A HN -0.103 7.969 8.150 -0.131 0.000 0.428 179 H N 2.363 121.099 119.070 -0.557 0.000 2.573 179 H HA 1.042 5.707 4.556 -0.156 -0.203 0.351 179 H C -0.791 174.099 175.328 -0.730 0.000 1.163 179 H CA -2.837 52.952 56.048 -0.432 0.000 1.205 179 H CB 3.826 33.366 29.762 -0.370 0.000 1.605 179 H HN 0.604 8.397 8.280 -0.811 0.000 0.525 180 F N -0.605 119.235 119.950 -0.182 0.000 2.540 180 F HA 0.191 4.568 4.527 -0.250 0.000 0.317 180 F C -1.528 174.147 175.800 -0.209 0.000 1.104 180 F CA -1.252 56.588 58.000 -0.266 0.000 0.913 180 F CB 3.459 42.101 39.000 -0.596 0.000 1.170 180 F HN 0.789 9.167 8.300 0.129 0.000 0.450 181 D N 3.389 123.588 120.400 -0.334 0.000 2.348 181 D HA 0.078 4.472 4.640 -0.647 -0.142 0.259 181 D C 0.898 177.249 176.300 0.086 0.000 1.296 181 D CA 0.228 53.948 54.000 -0.466 0.000 0.931 181 D CB 0.411 40.777 40.800 -0.723 0.000 1.067 181 D HN 0.193 8.384 8.370 -0.298 0.000 0.503 182 D N 7.180 127.717 120.400 0.228 0.000 2.219 182 D HA -0.211 4.770 4.640 0.569 0.000 0.205 182 D C 0.664 176.965 176.300 0.001 0.000 0.970 182 D CA 2.283 56.446 54.000 0.271 0.000 0.851 182 D CB 0.309 41.251 40.800 0.236 0.000 0.943 182 D HN 0.562 9.036 8.370 0.173 0.000 0.488 183 D N -2.101 118.267 120.400 -0.053 0.000 2.354 183 D HA -0.165 4.439 4.640 -0.060 0.000 0.216 183 D C 0.429 176.602 176.300 -0.210 0.000 0.970 183 D CA 1.628 55.570 54.000 -0.097 0.000 0.905 183 D CB 0.221 40.986 40.800 -0.058 0.000 0.903 183 D HN -0.686 7.816 8.370 -0.027 -0.148 0.508 184 E N -2.521 117.441 120.200 -0.396 0.000 2.312 184 E HA 0.155 4.259 4.350 -0.410 0.000 0.259 184 E C -1.052 175.176 176.600 -0.619 0.000 1.122 184 E CA -1.413 54.627 56.400 -0.600 0.000 0.922 184 E CB 0.519 29.611 29.700 -1.013 0.000 1.109 184 E HN -0.583 7.362 8.360 -0.402 0.174 0.442 185 Q N 2.233 121.739 119.800 -0.490 0.000 2.456 185 Q HA 0.211 4.651 4.340 -0.206 -0.223 0.234 185 Q C -0.786 175.064 176.000 -0.249 0.000 1.061 185 Q CA -1.593 54.042 55.803 -0.280 0.000 0.896 185 Q CB -0.050 28.599 28.738 -0.149 0.000 1.233 185 Q HN 0.344 8.346 8.270 -0.447 0.000 0.506 186 W N 6.825 128.104 121.300 -0.036 0.000 2.311 186 W HA 0.136 4.958 4.660 -0.024 -0.176 0.310 186 W C 0.218 176.723 176.519 -0.023 0.000 1.274 186 W CA -1.157 56.172 57.345 -0.026 0.000 1.215 186 W CB 0.846 30.292 29.460 -0.024 0.000 1.227 186 W HN -0.163 8.162 8.180 -0.041 -0.169 0.523 187 T N -0.782 113.942 114.554 0.282 0.000 2.909 187 T HA 0.303 4.731 4.350 0.130 0.000 0.299 187 T C -0.432 174.353 174.700 0.143 0.000 1.073 187 T CA -2.195 60.001 62.100 0.159 0.000 0.999 187 T CB 4.055 72.988 68.868 0.108 0.000 1.098 187 T HN 0.204 8.654 8.240 0.349 0.000 0.477 188 K N 2.022 122.475 120.400 0.088 0.000 2.417 188 K HA 0.020 4.386 4.320 0.077 0.000 0.196 188 K C -1.496 175.137 176.600 0.055 0.000 1.023 188 K CA -0.533 55.791 56.287 0.062 0.000 1.122 188 K CB 0.024 32.539 32.500 0.026 0.000 0.850 188 K HN 0.461 8.754 8.250 0.072 0.000 0.521 189 D N -4.792 115.650 120.400 0.071 0.000 2.636 189 D HA 0.084 4.755 4.640 0.053 0.000 0.275 189 D C -0.291 176.059 176.300 0.084 0.000 1.130 189 D CA -1.583 52.454 54.000 0.061 0.000 1.031 189 D CB 2.270 43.094 40.800 0.040 0.000 1.451 189 D HN -0.615 7.729 8.370 0.083 0.075 0.505 190 T N 1.041 115.637 114.554 0.070 0.000 4.029 190 T HA 0.017 4.430 4.350 0.104 0.000 0.226 190 T C -0.481 174.258 174.700 0.065 0.000 0.838 190 T CA 0.885 63.030 62.100 0.076 0.000 0.907 190 T CB -1.626 67.274 68.868 0.055 0.000 1.296 190 T HN 0.339 8.611 8.240 0.054 0.000 0.711 191 T N 3.289 117.886 114.554 0.072 0.000 4.076 191 T HA 0.123 4.503 4.350 0.050 0.000 0.222 191 T C -1.121 173.614 174.700 0.057 0.000 1.008 191 T CA 0.013 62.145 62.100 0.054 0.000 1.486 191 T CB 1.163 70.053 68.868 0.037 0.000 0.828 191 T HN -0.150 8.046 8.240 0.086 0.095 0.625 192 G N 1.572 110.419 108.800 0.079 0.000 2.339 192 G HA2 -0.130 3.845 3.960 0.024 0.000 0.275 192 G HA3 -0.130 3.854 3.960 0.040 0.000 0.275 192 G C -2.027 172.935 174.900 0.103 0.000 1.323 192 G CA 0.513 45.648 45.100 0.058 0.000 0.927 192 G HN -0.679 7.674 8.290 0.105 0.000 0.486 193 T N 4.526 119.083 114.554 0.006 0.000 2.782 193 T HA 0.031 4.355 4.350 -0.043 0.000 0.298 193 T C -0.451 174.356 174.700 0.178 0.000 0.944 193 T CA -0.498 61.559 62.100 -0.071 0.000 1.001 193 T CB -0.725 67.888 68.868 -0.426 0.000 0.932 193 T HN 0.018 8.216 8.240 -0.071 0.000 0.524 194 N N 8.763 127.606 118.700 0.239 0.000 2.418 194 N HA -0.194 4.956 4.740 0.240 -0.267 0.277 194 N C 0.713 176.359 175.510 0.225 0.000 1.317 194 N CA 0.854 54.061 53.050 0.261 0.000 0.922 194 N CB 0.552 39.212 38.487 0.288 0.000 1.194 194 N HN 0.002 8.598 8.380 0.360 0.000 0.485 195 L N 8.199 129.541 121.223 0.198 0.000 2.043 195 L HA -0.327 3.880 4.340 -0.223 0.000 0.212 195 L C 0.254 177.082 176.870 -0.069 0.000 1.075 195 L CA 2.988 57.774 54.840 -0.090 0.000 0.752 195 L CB -0.323 41.585 42.059 -0.251 0.000 0.891 195 L HN -0.399 7.973 8.230 0.237 0.000 0.432 196 F N -1.093 118.789 119.950 -0.114 0.000 2.046 196 F HA -0.326 4.102 4.527 -0.166 0.000 0.297 196 F C 1.216 176.941 175.800 -0.125 0.000 1.123 196 F CA 2.573 60.487 58.000 -0.142 0.000 1.199 196 F CB -0.520 38.388 39.000 -0.153 0.000 0.972 196 F HN -0.292 8.155 8.300 0.194 -0.031 0.474 197 L N -2.043 118.956 121.223 -0.373 0.000 2.021 197 L HA -0.539 3.251 4.340 -0.916 0.000 0.215 197 L C 2.350 179.115 176.870 -0.174 0.000 1.074 197 L CA 3.265 57.856 54.840 -0.416 0.000 0.760 197 L CB -0.560 41.505 42.059 0.011 0.000 0.889 197 L HN 0.227 8.860 8.230 -0.004 -0.404 0.433 198 V N -1.098 118.805 119.914 -0.019 0.000 2.307 198 V HA -0.463 3.705 4.120 0.079 0.000 0.245 198 V C 1.884 178.051 176.094 0.122 0.000 1.045 198 V CA 2.973 65.319 62.300 0.076 0.000 1.024 198 V CB -1.019 30.906 31.823 0.169 0.000 0.651 198 V HN -0.376 7.820 8.190 0.010 0.000 0.449 199 A N 0.303 123.169 122.820 0.078 0.000 1.908 199 A HA -0.384 4.174 4.320 0.397 0.000 0.218 199 A C 1.645 179.251 177.584 0.036 0.000 1.181 199 A CA 3.301 55.412 52.037 0.123 0.000 0.627 199 A CB -0.947 18.006 19.000 -0.079 0.000 0.818 199 A HN 0.506 8.525 8.150 -0.037 0.109 0.445 200 A N -1.605 121.125 122.820 -0.150 0.000 1.917 200 A HA -0.436 3.854 4.320 -0.050 0.000 0.219 200 A C 1.385 179.067 177.584 0.163 0.000 1.182 200 A CA 3.123 55.086 52.037 -0.124 0.000 0.633 200 A CB -0.899 17.785 19.000 -0.527 0.000 0.819 200 A HN 0.459 8.413 8.150 -0.326 0.000 0.448 201 H N 0.060 119.150 119.070 0.032 0.000 2.299 201 H HA -0.285 4.366 4.556 0.158 0.000 0.302 201 H C 2.629 177.975 175.328 0.030 0.000 1.078 201 H CA 3.659 59.757 56.048 0.083 0.000 1.323 201 H CB 0.388 30.189 29.762 0.065 0.000 1.381 201 H HN -0.513 7.750 8.280 0.113 0.085 0.498 202 E N -0.649 119.715 120.200 0.274 0.000 2.118 202 E HA -0.381 4.200 4.350 0.386 0.000 0.195 202 E C 2.500 179.148 176.600 0.080 0.000 0.992 202 E CA 2.864 59.378 56.400 0.190 0.000 0.804 202 E CB -0.046 29.648 29.700 -0.010 0.000 0.741 202 E HN 0.067 8.580 8.360 0.255 0.000 0.458 203 I N -1.745 118.877 120.570 0.086 0.000 2.264 203 I HA -0.253 3.938 4.170 0.034 0.000 0.248 203 I C 2.938 178.991 176.117 -0.107 0.000 1.111 203 I CA 1.403 62.727 61.300 0.040 0.000 1.382 203 I CB -1.843 36.203 38.000 0.077 0.000 1.060 203 I HN 0.662 8.844 8.210 0.131 0.106 0.418 204 G N -0.210 108.492 108.800 -0.163 0.000 2.469 204 G HA2 -0.333 2.941 3.960 -1.144 0.000 0.220 204 G HA3 -0.333 3.357 3.960 -0.451 0.000 0.220 204 G C 1.257 175.898 174.900 -0.432 0.000 1.136 204 G CA 2.417 47.178 45.100 -0.565 0.000 0.759 204 G HN -0.127 8.118 8.290 0.091 0.101 0.562 205 H N 2.649 121.602 119.070 -0.194 0.000 2.363 205 H HA 0.181 4.750 4.556 -0.307 -0.197 0.301 205 H C 3.483 178.728 175.328 -0.139 0.000 1.074 205 H CA 1.917 57.839 56.048 -0.211 0.000 1.354 205 H CB -0.002 29.656 29.762 -0.172 0.000 1.397 205 H HN -0.267 7.714 8.280 -0.269 0.137 0.516 206 S N 1.051 116.799 115.700 0.081 0.000 2.419 206 S HA -0.182 4.650 4.470 0.173 -0.259 0.235 206 S C 1.809 176.574 174.600 0.275 0.000 1.019 206 S CA 3.767 62.079 58.200 0.186 0.000 0.982 206 S CB -0.156 63.186 63.200 0.237 0.000 0.789 206 S HN -0.322 7.944 8.310 0.064 0.083 0.490 207 L N -2.118 119.181 121.223 0.126 0.000 2.509 207 L HA 0.104 4.760 4.340 0.528 0.000 0.222 207 L C 0.184 177.117 176.870 0.105 0.000 1.123 207 L CA 0.578 55.526 54.840 0.179 0.000 0.856 207 L CB 0.321 42.318 42.059 -0.104 0.000 0.985 207 L HN -0.222 7.854 8.230 -0.034 0.134 0.456 208 G N -3.296 105.460 108.800 -0.074 0.000 2.164 208 G HA2 -0.315 3.536 3.960 -0.182 0.000 0.154 208 G HA3 -0.315 3.740 3.960 -0.049 -0.124 0.154 208 G C -0.393 174.374 174.900 -0.223 0.000 1.014 208 G CA -0.561 44.460 45.100 -0.131 0.000 0.683 208 G HN -0.468 7.581 8.290 -0.104 0.178 0.500 209 L N -0.105 120.960 121.223 -0.262 0.000 2.421 209 L HA 0.308 4.595 4.340 -0.089 0.000 0.263 209 L C -0.577 176.095 176.870 -0.329 0.000 1.122 209 L CA -0.494 54.204 54.840 -0.237 0.000 0.804 209 L CB 1.240 43.129 42.059 -0.284 0.000 1.150 209 L HN -0.098 7.879 8.230 -0.264 0.095 0.457 210 F N -0.620 119.323 119.950 -0.012 0.000 2.631 210 F HA 0.223 4.768 4.527 0.031 0.000 0.350 210 F C -0.543 175.300 175.800 0.073 0.000 1.080 210 F CA -1.542 56.465 58.000 0.012 0.000 1.026 210 F CB 2.486 41.476 39.000 -0.015 0.000 1.347 210 F HN -0.233 8.194 8.300 0.211 0.000 0.501 211 H N -0.474 118.817 119.070 0.367 0.000 2.707 211 H HA 0.183 5.047 4.556 0.213 -0.180 0.359 211 H C -0.447 174.988 175.328 0.178 0.000 1.113 211 H CA 0.286 56.475 56.048 0.235 0.000 1.422 211 H CB 0.267 30.141 29.762 0.186 0.000 1.443 211 H HN -0.098 8.336 8.280 0.257 0.000 0.591 212 S N 1.376 117.260 115.700 0.306 0.000 2.651 212 S HA 0.204 4.794 4.470 0.201 0.000 0.291 212 S C 0.155 174.918 174.600 0.271 0.000 1.141 212 S CA -1.951 56.395 58.200 0.242 0.000 1.027 212 S CB 1.250 64.583 63.200 0.223 0.000 1.043 212 S HN -0.024 8.362 8.310 0.321 0.116 0.530 213 A N 3.771 126.726 122.820 0.225 0.000 2.095 213 A HA 0.069 4.569 4.320 0.300 0.000 0.212 213 A C -0.078 177.656 177.584 0.251 0.000 1.162 213 A CA 0.570 52.757 52.037 0.250 0.000 0.753 213 A CB 0.080 19.168 19.000 0.146 0.000 0.840 213 A HN 0.406 8.659 8.150 0.172 0.000 0.468 214 N N 0.215 119.009 118.700 0.156 0.000 2.429 214 N HA -0.138 4.609 4.740 0.011 0.000 0.271 214 N C 1.133 176.586 175.510 -0.096 0.000 1.272 214 N CA -0.171 52.904 53.050 0.040 0.000 0.921 214 N CB 0.011 38.523 38.487 0.042 0.000 1.128 214 N HN -0.505 7.968 8.380 0.155 0.000 0.481 215 T N 5.096 119.427 114.554 -0.371 0.000 2.897 215 T HA -0.266 2.644 4.350 -2.400 0.000 0.271 215 T C 0.770 175.171 174.700 -0.498 0.000 1.084 215 T CA 2.486 64.008 62.100 -0.963 0.000 1.123 215 T CB -0.290 68.205 68.868 -0.622 0.000 0.865 215 T HN 0.423 8.529 8.240 -0.223 0.000 0.496 216 E N 0.090 120.168 120.200 -0.204 0.000 2.435 216 E HA -0.070 4.240 4.350 -0.066 0.000 0.195 216 E C -0.919 175.661 176.600 -0.033 0.000 1.029 216 E CA -0.173 56.176 56.400 -0.086 0.000 0.865 216 E CB 0.063 29.732 29.700 -0.053 0.000 0.833 216 E HN -0.397 8.105 8.360 -0.167 -0.242 0.510 217 A N -1.671 121.144 122.820 -0.009 0.000 2.409 217 A HA -0.018 4.329 4.320 0.046 0.000 0.262 217 A C 0.792 178.454 177.584 0.131 0.000 1.113 217 A CA -0.575 51.503 52.037 0.068 0.000 0.790 217 A CB 0.711 19.775 19.000 0.107 0.000 1.046 217 A HN -0.349 7.595 8.150 -0.043 0.181 0.496 218 L N 5.710 127.016 121.223 0.138 0.000 2.043 218 L HA -0.261 4.222 4.340 0.239 0.000 0.212 218 L C 0.697 177.719 176.870 0.254 0.000 1.075 218 L CA 2.545 57.510 54.840 0.208 0.000 0.752 218 L CB 0.246 42.410 42.059 0.175 0.000 0.891 218 L HN 0.099 8.620 8.230 0.090 -0.237 0.432 219 M N -6.591 113.104 119.600 0.158 0.000 2.700 219 M HA -0.223 3.995 4.480 -0.437 0.000 0.249 219 M C 0.383 176.866 176.300 0.306 0.000 1.082 219 M CA -1.369 53.953 55.300 0.037 0.000 1.077 219 M CB -1.920 30.697 32.600 0.029 0.000 1.477 219 M HN -0.829 7.789 8.290 0.166 -0.228 0.529 220 Y N 3.942 124.335 120.300 0.155 0.000 2.465 220 Y HA 0.003 4.754 4.550 0.044 -0.174 0.331 220 Y C -1.221 174.697 175.900 0.031 0.000 1.102 220 Y CA -0.577 57.550 58.100 0.046 0.000 1.358 220 Y CB 0.979 39.391 38.460 -0.081 0.000 1.213 220 Y HN -0.322 7.968 8.280 0.361 0.207 0.525 221 P HA -0.158 3.923 4.420 -0.565 0.000 0.219 221 P C -1.298 175.776 177.300 -0.376 0.000 1.150 221 P CA 0.803 63.574 63.100 -0.548 0.000 0.814 221 P CB 0.442 31.636 31.700 -0.843 0.000 0.787 222 L N -2.315 118.659 121.223 -0.414 0.000 2.456 222 L HA -0.049 4.259 4.340 -0.053 0.000 0.277 222 L C -0.839 176.100 176.870 0.116 0.000 1.124 222 L CA -0.680 54.107 54.840 -0.088 0.000 0.880 222 L CB -0.678 41.403 42.059 0.036 0.000 1.192 222 L HN -0.766 6.917 8.230 -0.855 0.034 0.463 223 Y N 6.535 126.863 120.300 0.047 0.000 2.802 223 Y HA -0.248 4.337 4.550 0.057 0.000 0.351 223 Y C -0.121 175.950 175.900 0.285 0.000 1.237 223 Y CA 0.572 58.734 58.100 0.103 0.000 1.599 223 Y CB -0.325 38.164 38.460 0.048 0.000 1.214 223 Y HN 0.215 8.636 8.280 0.235 0.000 0.520 224 H N 7.267 126.178 119.070 -0.265 0.000 2.517 224 H HA 0.077 4.524 4.556 -0.183 0.000 0.282 224 H C -0.767 174.310 175.328 -0.418 0.000 1.023 224 H CA -1.347 54.547 56.048 -0.257 0.000 1.169 224 H CB 0.002 29.721 29.762 -0.073 0.000 1.454 224 H HN 0.228 8.514 8.280 0.010 0.000 0.556 225 S N -0.434 114.776 115.700 -0.816 0.000 4.604 225 S HA -0.334 3.806 4.470 -0.551 0.000 0.319 225 S C -0.557 173.938 174.600 -0.175 0.000 0.589 225 S CA -0.115 57.752 58.200 -0.555 0.000 1.239 225 S CB -0.097 62.827 63.200 -0.459 0.000 2.279 225 S HN -0.352 6.879 8.310 -1.690 0.065 0.322 226 L N 0.390 121.574 121.223 -0.064 0.000 2.357 226 L HA 0.388 4.723 4.340 -0.010 0.000 0.273 226 L C 1.038 177.924 176.870 0.027 0.000 1.080 226 L CA -0.677 54.168 54.840 0.009 0.000 0.803 226 L CB 0.488 42.593 42.059 0.077 0.000 1.174 226 L HN -0.342 7.854 8.230 -0.056 0.000 0.443 227 T N -0.233 114.335 114.554 0.023 0.000 2.443 227 T HA -0.321 4.042 4.350 0.021 0.000 0.248 227 T C 0.007 174.732 174.700 0.040 0.000 1.247 227 T CA 2.198 64.314 62.100 0.026 0.000 1.261 227 T CB 0.091 68.969 68.868 0.017 0.000 0.867 227 T HN 0.104 8.353 8.240 0.015 0.000 0.394 228 D N 1.496 121.922 120.400 0.043 0.000 2.338 228 D HA -0.009 4.654 4.640 0.038 0.000 0.255 228 D C 1.204 177.547 176.300 0.072 0.000 1.237 228 D CA 0.187 54.215 54.000 0.046 0.000 0.883 228 D CB 0.468 41.290 40.800 0.036 0.000 1.087 228 D HN 0.027 8.421 8.370 0.039 0.000 0.485 229 L N 7.119 128.383 121.223 0.068 0.000 2.131 229 L HA -0.213 4.205 4.340 0.131 0.000 0.210 229 L C 0.864 177.797 176.870 0.106 0.000 1.092 229 L CA 2.707 57.601 54.840 0.091 0.000 0.759 229 L CB 0.094 42.180 42.059 0.044 0.000 0.903 229 L HN 0.295 8.555 8.230 0.050 0.000 0.435 230 T N -1.781 112.808 114.554 0.059 0.000 2.737 230 T HA -0.366 3.999 4.350 0.026 0.000 0.269 230 T C 0.595 175.340 174.700 0.075 0.000 1.040 230 T CA 2.923 65.051 62.100 0.046 0.000 1.142 230 T CB -0.589 68.293 68.868 0.023 0.000 0.861 230 T HN 0.009 8.257 8.240 0.041 0.017 0.456 231 R N 0.175 120.729 120.500 0.090 0.000 2.568 231 R HA 0.131 4.501 4.340 0.050 0.000 0.288 231 R C -0.986 175.386 176.300 0.121 0.000 1.077 231 R CA -1.073 55.073 56.100 0.077 0.000 1.102 231 R CB 0.005 30.334 30.300 0.047 0.000 1.278 231 R HN -0.715 7.587 8.270 0.088 0.021 0.560 232 F N 2.211 122.185 119.950 0.039 0.000 2.529 232 F HA -0.195 4.363 4.527 0.052 0.000 0.365 232 F C -1.108 174.711 175.800 0.033 0.000 1.102 232 F CA 1.230 59.267 58.000 0.062 0.000 1.271 232 F CB 0.753 39.847 39.000 0.158 0.000 1.120 232 F HN -0.702 7.694 8.300 0.301 0.085 0.579 233 R N 5.552 125.559 120.500 -0.822 0.000 2.698 233 R HA 0.222 4.204 4.340 -0.596 0.000 0.275 233 R C -1.666 174.134 176.300 -0.835 0.000 1.001 233 R CA -1.352 54.340 56.100 -0.679 0.000 0.896 233 R CB 2.018 32.144 30.300 -0.290 0.000 1.218 233 R HN -0.166 7.671 8.270 -0.721 0.000 0.462 234 L N 0.791 121.661 121.223 -0.588 0.000 2.395 234 L HA 0.036 4.092 4.340 -0.473 0.000 0.269 234 L C 0.078 176.817 176.870 -0.217 0.000 1.133 234 L CA -0.312 54.281 54.840 -0.412 0.000 0.812 234 L CB 1.227 43.092 42.059 -0.323 0.000 1.125 234 L HN 0.079 8.032 8.230 -0.461 0.000 0.452 235 S N 2.396 118.022 115.700 -0.123 0.000 2.565 235 S HA 0.073 4.501 4.470 -0.070 0.000 0.276 235 S C 1.038 175.628 174.600 -0.017 0.000 1.326 235 S CA -0.473 57.695 58.200 -0.054 0.000 1.045 235 S CB 1.412 64.606 63.200 -0.009 0.000 0.918 235 S HN -0.077 8.392 8.310 -0.106 -0.222 0.505 236 Q N 6.629 126.422 119.800 -0.011 0.000 2.096 236 Q HA -0.355 3.990 4.340 0.007 0.000 0.208 236 Q C 1.694 177.719 176.000 0.042 0.000 0.993 236 Q CA 3.627 59.436 55.803 0.011 0.000 0.862 236 Q CB -0.296 28.448 28.738 0.008 0.000 0.915 236 Q HN 0.817 9.074 8.270 -0.022 0.000 0.416 237 D N -1.734 118.693 120.400 0.045 0.000 2.149 237 D HA -0.335 4.342 4.640 0.063 0.000 0.194 237 D C 2.488 178.852 176.300 0.106 0.000 1.001 237 D CA 3.268 57.309 54.000 0.068 0.000 0.849 237 D CB -0.722 40.118 40.800 0.066 0.000 0.939 237 D HN -0.428 7.965 8.370 0.029 -0.005 0.449 238 D N -1.304 119.174 120.400 0.130 0.000 2.144 238 D HA -0.209 4.572 4.640 0.235 0.000 0.200 238 D C 2.040 178.504 176.300 0.273 0.000 0.978 238 D CA 3.197 57.339 54.000 0.236 0.000 0.833 238 D CB -0.110 40.859 40.800 0.282 0.000 0.961 238 D HN -0.177 8.124 8.370 0.092 0.124 0.470 239 I N 0.900 121.578 120.570 0.180 0.000 2.142 239 I HA -0.564 3.750 4.170 0.240 0.000 0.240 239 I C 1.810 178.014 176.117 0.144 0.000 1.078 239 I CA 3.764 65.165 61.300 0.169 0.000 1.343 239 I CB -0.248 37.806 38.000 0.090 0.000 1.046 239 I HN -0.305 7.870 8.210 0.117 0.105 0.405 240 N N -0.404 118.359 118.700 0.104 0.000 2.205 240 N HA -0.298 4.487 4.740 0.076 0.000 0.186 240 N C 2.682 178.247 175.510 0.093 0.000 1.015 240 N CA 2.996 56.097 53.050 0.084 0.000 0.862 240 N CB -0.711 37.814 38.487 0.064 0.000 0.986 240 N HN 0.278 8.713 8.380 0.092 0.000 0.429 241 G N 0.321 109.189 108.800 0.113 0.000 2.434 241 G HA2 -0.239 3.773 3.960 0.085 0.000 0.214 241 G HA3 -0.239 3.789 3.960 0.113 0.000 0.214 241 G C 0.625 175.582 174.900 0.094 0.000 1.202 241 G CA 1.635 46.796 45.100 0.103 0.000 0.788 241 G HN -0.175 7.984 8.290 0.129 0.208 0.539 242 I N 1.746 122.394 120.570 0.130 0.000 2.315 242 I HA -0.300 3.918 4.170 0.080 0.000 0.248 242 I C 1.365 177.596 176.117 0.189 0.000 1.117 242 I CA 0.957 62.337 61.300 0.133 0.000 1.404 242 I CB 0.185 38.260 38.000 0.125 0.000 1.071 242 I HN 0.135 8.350 8.210 0.189 0.109 0.419 243 Q N -1.176 118.721 119.800 0.162 0.000 2.172 243 Q HA -0.249 4.324 4.340 0.169 -0.131 0.200 243 Q C 2.572 178.618 176.000 0.076 0.000 0.964 243 Q CA 2.877 58.761 55.803 0.134 0.000 0.855 243 Q CB 0.023 28.829 28.738 0.114 0.000 0.918 243 Q HN 0.162 8.529 8.270 0.162 0.000 0.444 244 S N -1.664 114.069 115.700 0.054 0.000 2.537 244 S HA -0.264 4.217 4.470 0.017 0.000 0.240 244 S C 0.796 175.375 174.600 -0.034 0.000 0.981 244 S CA 2.257 60.468 58.200 0.017 0.000 0.948 244 S CB -0.162 63.052 63.200 0.024 0.000 0.759 244 S HN -0.355 7.997 8.310 0.071 0.000 0.531 245 L N -0.940 120.241 121.223 -0.069 0.000 2.488 245 L HA 0.080 4.272 4.340 -0.247 0.000 0.186 245 L C 0.693 177.330 176.870 -0.387 0.000 1.124 245 L CA 2.131 56.804 54.840 -0.278 0.000 0.838 245 L CB 1.701 43.550 42.059 -0.351 0.000 1.107 245 L HN -0.727 7.310 8.230 0.002 0.195 0.494 246 Y N -3.788 116.523 120.300 0.018 0.000 2.457 246 Y HA -0.043 4.513 4.550 0.010 0.000 0.263 246 Y C 0.369 176.279 175.900 0.018 0.000 1.164 246 Y CA 0.270 58.379 58.100 0.016 0.000 1.274 246 Y CB 0.553 39.024 38.460 0.018 0.000 1.097 246 Y HN -0.013 8.338 8.280 0.119 0.000 0.523 247 G N -0.942 107.929 108.800 0.118 0.000 2.846 247 G HA2 -0.263 3.791 3.960 0.065 0.000 0.660 247 G HA3 -0.263 3.740 3.960 0.072 0.000 0.660 247 G C -2.858 172.107 174.900 0.108 0.000 1.464 247 G CA -0.756 44.397 45.100 0.089 0.000 0.891 247 G HN -0.076 8.114 8.290 0.078 0.148 0.552 248 P HA 0.489 5.156 4.420 0.100 -0.188 0.281 248 P C -1.908 175.435 177.300 0.071 0.000 1.281 248 P CA -2.544 60.605 63.100 0.082 0.000 0.811 248 P CB -0.080 31.658 31.700 0.064 0.000 1.154 249 P HA 0.218 4.673 4.420 0.057 0.000 0.271 249 P C -2.251 175.077 177.300 0.046 0.000 1.216 249 P CA -1.014 62.120 63.100 0.057 0.000 0.776 249 P CB -0.696 31.039 31.700 0.059 0.000 0.881 250 P HA 0.000 4.440 4.420 0.034 0.000 0.216 250 P CA 0.000 63.121 63.100 0.035 0.000 0.800 250 P CB 0.000 31.721 31.700 0.034 0.000 0.726