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 1ajw_1_A DATA FIRST_RESID 60 DATA SEQUENCE AVSADPNVPN VVVTRLTLVC STAPGPLELD LTGDLESFKK QSFVLKEGVE DATA SEQUENCE YRIKISFRVN REIVSGMKYI QHTYRKGVKI DKTDYMVGSY GPRAEEYEFL DATA SEQUENCE TPMEEAPKGM LARGSYNIKS RFTDDDRTDH LSWEWNLTIK KEWKD 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 60 A HA 0.000 4.324 4.320 0.007 0.000 0.244 60 A C 0.000 177.587 177.584 0.006 0.000 1.274 60 A CA 0.000 52.041 52.037 0.006 0.000 0.836 60 A CB 0.000 19.004 19.000 0.006 0.000 0.831 61 V N 0.700 120.618 119.914 0.007 0.000 2.760 61 V HA 0.324 4.447 4.120 0.005 0.000 0.309 61 V C -0.241 175.857 176.094 0.006 0.000 1.077 61 V CA -0.375 61.929 62.300 0.006 0.000 0.910 61 V CB 1.772 33.600 31.823 0.007 0.000 1.008 61 V HN 0.265 8.459 8.190 0.007 0.000 0.424 62 S N 3.076 118.779 115.700 0.005 0.000 3.109 62 S HA -0.250 4.222 4.470 0.004 0.000 0.632 62 S C -0.741 173.862 174.600 0.005 0.000 2.927 62 S CA 0.039 58.242 58.200 0.005 0.000 3.233 62 S CB 0.238 63.441 63.200 0.006 0.000 0.325 62 S HN 0.003 8.316 8.310 0.005 0.000 1.720 63 A N 1.055 123.878 122.820 0.005 0.000 2.252 63 A HA 0.148 4.470 4.320 0.004 0.000 0.305 63 A C -1.182 176.407 177.584 0.007 0.000 1.097 63 A CA -0.245 51.795 52.037 0.005 0.000 0.849 63 A CB 0.453 19.455 19.000 0.004 0.000 1.142 63 A HN -0.026 8.127 8.150 0.005 0.000 0.499 64 D N 0.453 120.857 120.400 0.007 0.000 2.341 64 D HA 0.171 4.817 4.640 0.010 0.000 0.245 64 D C -0.295 176.012 176.300 0.011 0.000 1.106 64 D CA -1.220 52.785 54.000 0.009 0.000 0.905 64 D CB 0.074 40.879 40.800 0.009 0.000 1.202 64 D HN -0.054 8.320 8.370 0.006 0.000 0.426 65 P HA -0.025 4.404 4.420 0.016 0.000 0.200 65 P C -0.909 176.401 177.300 0.017 0.000 1.186 65 P CA 0.655 63.765 63.100 0.017 0.000 0.896 65 P CB 0.330 32.043 31.700 0.020 0.000 0.729 66 N N -3.439 115.272 118.700 0.019 0.000 2.693 66 N HA -0.196 4.556 4.740 0.020 0.000 0.249 66 N C -1.570 173.953 175.510 0.021 0.000 1.119 66 N CA 1.063 54.125 53.050 0.019 0.000 0.717 66 N CB -0.554 37.942 38.487 0.015 0.000 1.071 66 N HN 0.041 8.433 8.380 0.020 0.000 0.555 67 V N -1.937 117.992 119.914 0.025 0.000 3.048 67 V HA 0.318 4.455 4.120 0.028 0.000 0.303 67 V C -1.900 174.216 176.094 0.037 0.000 1.214 67 V CA -1.559 60.757 62.300 0.027 0.000 0.984 67 V CB 2.323 34.157 31.823 0.019 0.000 1.054 67 V HN -0.329 7.845 8.190 0.026 0.032 0.430 68 P HA 0.209 4.676 4.420 0.078 0.000 0.272 68 P C -1.070 176.256 177.300 0.044 0.000 1.240 68 P CA -0.385 62.754 63.100 0.066 0.000 0.791 68 P CB 0.979 32.733 31.700 0.090 0.000 0.978 69 N N -2.742 115.986 118.700 0.048 0.000 2.414 69 N HA -0.083 4.815 4.740 0.020 -0.146 0.177 69 N C -1.677 173.814 175.510 -0.033 0.000 1.062 69 N CA 0.445 53.508 53.050 0.021 0.000 0.890 69 N CB 1.279 39.793 38.487 0.044 0.000 1.070 69 N HN 0.218 8.647 8.380 0.081 0.000 0.454 70 V N 0.038 119.877 119.914 -0.126 0.000 2.443 70 V HA 0.811 5.093 4.120 -0.180 -0.270 0.293 70 V C -1.677 174.207 176.094 -0.350 0.000 1.021 70 V CA -1.448 60.648 62.300 -0.340 0.000 0.848 70 V CB 1.397 32.781 31.823 -0.733 0.000 0.998 70 V HN -0.613 7.539 8.190 -0.063 0.000 0.424 71 V N 6.115 125.908 119.914 -0.201 0.000 2.888 71 V HA 0.202 4.268 4.120 -0.089 0.000 0.309 71 V C -1.295 174.693 176.094 -0.176 0.000 1.114 71 V CA -2.146 60.075 62.300 -0.131 0.000 0.940 71 V CB 4.643 36.434 31.823 -0.053 0.000 1.021 71 V HN -0.411 7.696 8.190 -0.139 0.000 0.426 72 V N 5.761 125.536 119.914 -0.232 0.000 2.434 72 V HA -0.098 3.956 4.120 -0.350 -0.145 0.281 72 V C 0.760 176.693 176.094 -0.268 0.000 1.005 72 V CA 1.129 63.238 62.300 -0.318 0.000 1.089 72 V CB -0.919 30.697 31.823 -0.346 0.000 0.978 72 V HN 0.431 8.532 8.190 -0.147 0.000 0.474 73 T N 4.777 119.198 114.554 -0.222 0.000 2.851 73 T HA -0.158 4.091 4.350 -0.168 0.000 0.262 73 T C 0.215 174.772 174.700 -0.239 0.000 1.043 73 T CA 1.657 63.637 62.100 -0.200 0.000 1.140 73 T CB 0.923 69.682 68.868 -0.181 0.000 0.872 73 T HN 0.735 8.736 8.240 -0.195 0.122 0.446 74 R N -2.369 117.965 120.500 -0.277 0.000 2.728 74 R HA 0.494 4.841 4.340 -0.341 -0.212 0.274 74 R C -3.312 172.810 176.300 -0.296 0.000 1.032 74 R CA -0.378 55.547 56.100 -0.293 0.000 0.866 74 R CB 3.955 34.125 30.300 -0.216 0.000 1.263 74 R HN -0.281 7.823 8.270 -0.276 0.000 0.475 75 L N 1.768 122.797 121.223 -0.322 0.000 2.356 75 L HA 0.675 5.013 4.340 -0.206 -0.122 0.277 75 L C -1.838 174.854 176.870 -0.296 0.000 0.996 75 L CA -1.263 53.409 54.840 -0.281 0.000 0.822 75 L CB 3.786 45.642 42.059 -0.338 0.000 1.256 75 L HN 0.223 8.202 8.230 -0.352 0.040 0.413 76 T N 8.466 122.886 114.554 -0.223 0.000 2.925 76 T HA 0.460 4.859 4.350 -0.278 -0.216 0.285 76 T C -1.181 173.410 174.700 -0.183 0.000 1.021 76 T CA -1.519 60.449 62.100 -0.220 0.000 1.042 76 T CB 2.000 70.773 68.868 -0.158 0.000 1.037 76 T HN 0.697 8.835 8.240 -0.169 0.000 0.481 77 L N 4.197 125.303 121.223 -0.195 0.000 2.492 77 L HA 0.373 4.857 4.340 -0.013 -0.152 0.258 77 L C -0.943 175.894 176.870 -0.055 0.000 1.028 77 L CA -0.571 54.207 54.840 -0.104 0.000 0.900 77 L CB 1.761 43.699 42.059 -0.201 0.000 1.191 77 L HN 0.046 8.198 8.230 -0.236 -0.064 0.459 78 V N 4.394 124.309 119.914 0.002 0.000 2.498 78 V HA 0.091 4.184 4.120 -0.044 0.000 0.279 78 V C -0.497 175.651 176.094 0.090 0.000 1.048 78 V CA 0.155 62.458 62.300 0.005 0.000 0.967 78 V CB 0.725 32.545 31.823 -0.005 0.000 0.988 78 V HN 0.062 8.264 8.190 0.020 0.000 0.473 79 C N 5.865 125.213 119.300 0.080 0.000 3.642 79 C HA 0.219 4.816 4.460 0.228 0.000 0.305 79 C C -0.420 174.642 174.990 0.121 0.000 1.492 79 C CA -1.107 58.022 59.018 0.185 0.000 1.809 79 C CB 1.535 29.483 27.740 0.346 0.000 2.639 79 C HN 0.614 8.844 8.230 0.000 0.000 0.672 80 S N -0.844 114.878 115.700 0.035 0.000 3.358 80 S HA -0.256 4.205 4.470 -0.015 0.000 0.309 80 S C -0.268 174.348 174.600 0.027 0.000 1.247 80 S CA 1.561 59.771 58.200 0.017 0.000 0.961 80 S CB -0.251 62.972 63.200 0.037 0.000 1.074 80 S HN 0.102 8.413 8.310 0.002 0.000 0.625 81 T N -4.581 109.987 114.554 0.024 0.000 3.434 81 T HA -0.018 4.359 4.350 0.044 0.000 0.279 81 T C -0.239 174.336 174.700 -0.209 0.000 0.955 81 T CA -0.299 61.836 62.100 0.060 0.000 1.048 81 T CB 0.838 69.886 68.868 0.299 0.000 1.186 81 T HN -0.395 7.787 8.240 -0.004 0.055 0.485 82 A N 3.280 125.735 122.820 -0.608 0.000 2.339 82 A HA 0.057 2.606 4.320 -2.952 0.000 0.272 82 A C -0.398 176.687 177.584 -0.831 0.000 1.182 82 A CA -0.389 50.599 52.037 -1.749 0.000 0.819 82 A CB -0.618 17.028 19.000 -2.256 0.000 1.115 82 A HN -0.367 7.616 8.150 -0.279 0.000 0.512 83 P HA -0.070 4.178 4.420 -0.287 0.000 0.229 83 P C -0.796 176.336 177.300 -0.280 0.000 1.160 83 P CA 0.617 63.501 63.100 -0.360 0.000 0.777 83 P CB 0.483 32.031 31.700 -0.254 0.000 0.814 84 G N -1.025 107.577 108.800 -0.331 0.000 2.316 84 G HA2 0.054 3.896 3.960 -0.197 0.000 0.296 84 G HA3 0.054 3.907 3.960 -0.179 0.000 0.296 84 G C -3.261 171.499 174.900 -0.234 0.000 1.399 84 G CA -0.660 44.304 45.100 -0.226 0.000 0.833 84 G HN -0.587 7.379 8.290 -0.474 0.040 0.565 85 P HA 0.039 4.534 4.420 -0.187 -0.188 0.276 85 P C -0.777 176.368 177.300 -0.259 0.000 1.253 85 P CA -0.680 62.303 63.100 -0.195 0.000 0.766 85 P CB 0.549 32.157 31.700 -0.153 0.000 0.845 86 L N 4.798 125.798 121.223 -0.372 0.000 2.500 86 L HA -0.084 3.958 4.340 -0.497 0.000 0.272 86 L C -0.206 176.284 176.870 -0.634 0.000 1.149 86 L CA 0.313 54.757 54.840 -0.661 0.000 0.897 86 L CB -0.045 41.327 42.059 -1.144 0.000 1.178 86 L HN -0.164 7.867 8.230 -0.332 0.000 0.473 87 E N 3.857 123.814 120.200 -0.405 0.000 2.081 87 E HA 0.293 4.670 4.350 -0.299 -0.206 0.276 87 E C -1.029 175.474 176.600 -0.162 0.000 0.950 87 E CA -1.266 54.976 56.400 -0.263 0.000 0.776 87 E CB 1.094 30.708 29.700 -0.143 0.000 1.094 87 E HN 0.290 8.479 8.360 -0.286 0.000 0.402 88 L N 7.098 128.164 121.223 -0.263 0.000 2.272 88 L HA 0.187 4.462 4.340 -0.107 0.000 0.284 88 L C -1.412 175.211 176.870 -0.411 0.000 1.045 88 L CA -1.415 53.236 54.840 -0.315 0.000 0.842 88 L CB 1.094 42.874 42.059 -0.464 0.000 1.224 88 L HN 0.706 8.652 8.230 -0.354 0.071 0.430 89 D N 6.108 126.420 120.400 -0.147 0.000 2.455 89 D HA -0.129 4.559 4.640 -0.133 -0.127 0.241 89 D C -0.992 175.233 176.300 -0.125 0.000 1.138 89 D CA 1.059 55.031 54.000 -0.047 0.000 0.877 89 D CB 0.985 41.886 40.800 0.168 0.000 1.187 89 D HN 0.169 8.579 8.370 0.067 0.000 0.451 90 L N 3.865 124.947 121.223 -0.235 0.000 2.861 90 L HA 0.331 4.554 4.340 -0.196 0.000 0.290 90 L C -0.696 176.078 176.870 -0.160 0.000 1.346 90 L CA -0.747 53.906 54.840 -0.312 0.000 0.779 90 L CB -0.135 41.480 42.059 -0.740 0.000 1.143 90 L HN 0.126 8.224 8.230 -0.221 0.000 0.548 91 T N -2.935 111.584 114.554 -0.059 0.000 3.254 91 T HA 0.130 4.452 4.350 -0.046 0.000 0.267 91 T C 0.207 174.902 174.700 -0.008 0.000 0.946 91 T CA 0.167 62.242 62.100 -0.040 0.000 0.991 91 T CB 1.347 70.183 68.868 -0.053 0.000 1.205 91 T HN -0.458 7.867 8.240 -0.010 -0.091 0.494 92 G N 2.053 110.854 108.800 0.002 0.000 2.694 92 G HA2 0.083 4.041 3.960 -0.003 0.000 0.212 92 G HA3 0.083 4.035 3.960 -0.013 0.000 0.212 92 G C -1.474 173.419 174.900 -0.011 0.000 2.030 92 G CA -0.644 44.453 45.100 -0.005 0.000 0.731 92 G HN -0.317 7.979 8.290 0.010 0.000 0.795 93 D N 2.046 122.417 120.400 -0.050 0.000 2.389 93 D HA -0.065 4.510 4.640 -0.109 0.000 0.278 93 D C 0.023 176.202 176.300 -0.202 0.000 1.398 93 D CA 1.216 55.135 54.000 -0.135 0.000 1.090 93 D CB -0.884 39.802 40.800 -0.190 0.000 1.108 93 D HN 0.029 8.372 8.370 -0.045 0.000 0.532 94 L N 2.477 123.662 121.223 -0.064 0.000 2.408 94 L HA 0.183 4.751 4.340 0.380 0.000 0.215 94 L C 1.231 178.120 176.870 0.032 0.000 1.081 94 L CA 0.910 55.819 54.840 0.115 0.000 0.840 94 L CB 1.236 43.406 42.059 0.186 0.000 1.002 94 L HN -0.222 7.989 8.230 -0.031 0.000 0.468 95 E N -1.253 118.909 120.200 -0.064 0.000 2.502 95 E HA -0.179 4.205 4.350 0.057 0.000 0.194 95 E C 0.283 176.788 176.600 -0.157 0.000 1.062 95 E CA 1.246 57.622 56.400 -0.039 0.000 0.867 95 E CB -0.662 29.022 29.700 -0.025 0.000 0.888 95 E HN 0.274 8.591 8.360 -0.073 0.000 0.510 96 S N -2.953 112.494 115.700 -0.421 0.000 2.593 96 S HA -0.061 4.263 4.470 -0.244 0.000 0.217 96 S C 0.109 174.439 174.600 -0.450 0.000 0.966 96 S CA 1.202 59.133 58.200 -0.448 0.000 0.914 96 S CB -0.374 62.493 63.200 -0.555 0.000 0.776 96 S HN -0.166 7.723 8.310 -0.578 0.074 0.523 97 F N -0.921 119.052 119.950 0.037 0.000 2.530 97 F HA -0.013 4.491 4.527 -0.039 0.000 0.292 97 F C 1.179 177.005 175.800 0.043 0.000 1.109 97 F CA 1.373 59.393 58.000 0.033 0.000 1.450 97 F CB 0.388 39.468 39.000 0.134 0.000 1.114 97 F HN -0.802 7.244 8.300 -0.309 0.069 0.560 98 K N -1.419 119.102 120.400 0.202 0.000 2.442 98 K HA -0.179 4.273 4.320 0.144 -0.046 0.198 98 K C 0.751 177.387 176.600 0.060 0.000 1.042 98 K CA 1.984 58.346 56.287 0.124 0.000 0.958 98 K CB -0.646 31.910 32.500 0.094 0.000 0.766 98 K HN -0.196 8.158 8.250 0.174 0.000 0.474 99 K N -3.382 117.038 120.400 0.033 0.000 2.262 99 K HA -0.041 4.285 4.320 0.009 0.000 0.200 99 K C -0.068 176.540 176.600 0.013 0.000 1.049 99 K CA 1.109 57.401 56.287 0.009 0.000 0.979 99 K CB 0.382 32.871 32.500 -0.019 0.000 0.773 99 K HN 0.229 8.435 8.250 0.025 0.060 0.474 100 Q N -2.428 117.383 119.800 0.018 0.000 3.022 100 Q HA 0.274 4.621 4.340 0.011 0.000 0.313 100 Q C -1.802 174.185 176.000 -0.021 0.000 1.018 100 Q CA -1.382 54.422 55.803 0.001 0.000 0.799 100 Q CB 2.798 31.528 28.738 -0.013 0.000 1.498 100 Q HN -0.616 7.572 8.270 0.034 0.103 0.494 101 S N -3.441 112.223 115.700 -0.060 0.000 2.625 101 S HA 0.278 4.664 4.470 -0.140 0.000 0.271 101 S C -1.337 173.202 174.600 -0.100 0.000 1.161 101 S CA -0.814 57.337 58.200 -0.082 0.000 0.820 101 S CB 2.693 65.930 63.200 0.060 0.000 1.137 101 S HN -0.093 8.198 8.310 -0.032 0.000 0.470 102 F N 1.415 121.514 119.950 0.247 0.000 2.391 102 F HA 0.158 4.792 4.527 0.179 0.000 0.359 102 F C -0.077 175.841 175.800 0.196 0.000 1.122 102 F CA -1.033 57.093 58.000 0.210 0.000 1.120 102 F CB 0.736 39.871 39.000 0.225 0.000 1.142 102 F HN -0.257 8.180 8.300 0.228 0.000 0.483 103 V N 5.765 125.915 119.914 0.394 0.000 2.458 103 V HA -0.070 4.327 4.120 0.210 -0.152 0.287 103 V C -0.579 175.694 176.094 0.299 0.000 1.009 103 V CA 0.000 62.478 62.300 0.296 0.000 1.091 103 V CB -0.871 31.139 31.823 0.312 0.000 0.960 103 V HN 0.308 8.742 8.190 0.407 0.000 0.476 104 L N 5.953 127.225 121.223 0.081 0.000 2.304 104 L HA 0.279 4.544 4.340 -0.126 0.000 0.268 104 L C -1.238 175.357 176.870 -0.458 0.000 1.010 104 L CA -2.529 52.215 54.840 -0.161 0.000 0.813 104 L CB 4.158 46.159 42.059 -0.096 0.000 1.315 104 L HN 0.902 9.049 8.230 0.072 0.126 0.445 105 K N -0.560 119.418 120.400 -0.704 0.000 2.110 105 K HA 0.119 4.065 4.320 -0.623 0.000 0.263 105 K C 1.658 178.086 176.600 -0.288 0.000 0.975 105 K CA -1.468 54.443 56.287 -0.627 0.000 0.895 105 K CB 0.690 32.697 32.500 -0.822 0.000 1.060 105 K HN 0.264 8.097 8.250 -0.695 0.000 0.448 106 E N 1.287 121.359 120.200 -0.213 0.000 2.276 106 E HA -0.429 3.858 4.350 -0.104 0.000 0.226 106 E C -0.111 176.437 176.600 -0.087 0.000 1.090 106 E CA 3.594 59.922 56.400 -0.119 0.000 0.930 106 E CB 0.190 29.836 29.700 -0.091 0.000 0.791 106 E HN 0.052 8.269 8.360 -0.239 0.000 0.467 107 G N -5.945 102.817 108.800 -0.063 0.000 5.609 107 G HA2 0.029 4.067 3.960 0.025 0.000 0.195 107 G HA3 0.029 4.006 3.960 -0.017 -0.027 0.195 107 G C -1.207 173.712 174.900 0.032 0.000 0.749 107 G CA -0.707 44.390 45.100 -0.005 0.000 0.662 107 G HN -0.155 8.067 8.290 -0.088 0.015 0.288 108 V N -2.291 117.655 119.914 0.053 0.000 2.872 108 V HA -0.141 4.015 4.120 0.061 0.000 0.307 108 V C -0.686 175.495 176.094 0.146 0.000 1.072 108 V CA -0.436 61.926 62.300 0.104 0.000 1.148 108 V CB 0.580 32.483 31.823 0.133 0.000 0.954 108 V HN -0.787 7.401 8.190 -0.003 0.000 0.490 109 E N 4.802 125.043 120.200 0.069 0.000 1.858 109 E HA -0.019 4.235 4.350 -0.160 0.000 0.267 109 E C -1.221 175.393 176.600 0.024 0.000 1.215 109 E CA -0.223 56.155 56.400 -0.036 0.000 0.952 109 E CB -0.763 28.925 29.700 -0.019 0.000 1.058 109 E HN 0.173 8.575 8.360 0.070 0.000 0.407 110 Y N 1.158 121.504 120.300 0.075 0.000 2.457 110 Y HA 0.439 5.042 4.550 0.089 0.000 0.333 110 Y C -1.267 174.680 175.900 0.078 0.000 1.119 110 Y CA -2.441 55.713 58.100 0.091 0.000 1.143 110 Y CB 1.964 40.501 38.460 0.128 0.000 1.230 110 Y HN -0.501 7.400 8.280 -0.633 0.000 0.469 111 R N -1.339 119.301 120.500 0.232 0.000 2.720 111 R HA 0.509 5.071 4.340 0.081 -0.174 0.272 111 R C -1.154 175.277 176.300 0.219 0.000 0.991 111 R CA -1.723 54.464 56.100 0.146 0.000 1.010 111 R CB 3.997 34.334 30.300 0.061 0.000 1.141 111 R HN -0.360 8.054 8.270 0.240 0.000 0.494 112 I N 0.180 120.850 120.570 0.168 0.000 2.509 112 I HA 0.504 4.897 4.170 0.119 -0.152 0.293 112 I C -1.362 174.778 176.117 0.038 0.000 1.020 112 I CA -1.396 59.990 61.300 0.143 0.000 1.088 112 I CB 3.433 41.586 38.000 0.255 0.000 1.267 112 I HN 0.889 9.176 8.210 0.129 0.000 0.430 113 K N 6.864 127.261 120.400 -0.005 0.000 2.413 113 K HA 0.514 4.879 4.320 -0.038 -0.067 0.257 113 K C -1.733 174.859 176.600 -0.013 0.000 0.946 113 K CA -1.588 54.684 56.287 -0.025 0.000 0.823 113 K CB 2.595 35.059 32.500 -0.060 0.000 1.109 113 K HN 0.105 8.343 8.250 -0.020 0.000 0.427 114 I N 5.436 126.069 120.570 0.105 0.000 2.353 114 I HA 0.409 4.656 4.170 -0.066 -0.116 0.293 114 I C -0.134 175.927 176.117 -0.094 0.000 0.992 114 I CA -2.516 58.812 61.300 0.045 0.000 1.268 114 I CB 0.792 38.900 38.000 0.180 0.000 1.387 114 I HN 0.677 9.061 8.210 0.290 0.000 0.478 115 S N 5.066 120.609 115.700 -0.262 0.000 2.593 115 S HA 0.800 4.950 4.470 -0.811 -0.167 0.297 115 S C -0.708 173.591 174.600 -0.502 0.000 1.112 115 S CA -1.796 56.084 58.200 -0.533 0.000 1.043 115 S CB 2.792 65.790 63.200 -0.336 0.000 1.054 115 S HN 0.692 8.873 8.310 -0.214 0.000 0.516 116 F N -4.599 115.247 119.950 -0.174 0.000 2.654 116 F HA 0.585 5.182 4.527 -0.278 -0.237 0.314 116 F C -2.388 173.336 175.800 -0.127 0.000 1.116 116 F CA -0.978 56.875 58.000 -0.245 0.000 1.017 116 F CB 2.824 41.559 39.000 -0.441 0.000 1.285 116 F HN -0.074 7.553 8.300 -1.121 0.000 0.448 117 R N 0.931 121.465 120.500 0.058 0.000 2.349 117 R HA 0.472 4.794 4.340 -0.029 0.000 0.299 117 R C -1.686 174.666 176.300 0.086 0.000 1.027 117 R CA -0.689 55.424 56.100 0.021 0.000 0.958 117 R CB 1.792 32.065 30.300 -0.045 0.000 1.047 117 R HN -0.008 8.264 8.270 0.003 0.000 0.468 118 V N 5.867 125.859 119.914 0.130 0.000 2.357 118 V HA 0.490 4.905 4.120 0.085 -0.244 0.281 118 V C -1.289 174.867 176.094 0.103 0.000 1.015 118 V CA -1.189 61.202 62.300 0.152 0.000 0.827 118 V CB 1.091 33.116 31.823 0.337 0.000 1.018 118 V HN -0.242 7.999 8.190 0.085 0.000 0.432 119 N N 5.889 124.623 118.700 0.057 0.000 2.553 119 N HA 0.159 4.929 4.740 0.050 0.000 0.298 119 N C -1.197 174.339 175.510 0.042 0.000 1.596 119 N CA -0.900 52.175 53.050 0.042 0.000 0.910 119 N CB 0.354 38.849 38.487 0.014 0.000 1.336 119 N HN -0.100 8.305 8.380 0.042 0.000 0.497 120 R N -1.193 119.341 120.500 0.055 0.000 4.933 120 R HA 0.015 4.380 4.340 0.042 0.000 0.075 120 R C -1.870 174.464 176.300 0.058 0.000 0.685 120 R CA 1.009 57.138 56.100 0.049 0.000 1.394 120 R CB 1.267 31.594 30.300 0.046 0.000 1.458 120 R HN -0.155 8.157 8.270 0.070 0.000 0.400 121 E N -2.316 117.925 120.200 0.068 0.000 2.410 121 E HA 0.144 4.533 4.350 0.064 0.000 0.269 121 E C -2.021 174.632 176.600 0.087 0.000 0.937 121 E CA -1.775 54.668 56.400 0.071 0.000 0.793 121 E CB 3.270 33.011 29.700 0.068 0.000 1.314 121 E HN -0.312 8.089 8.360 0.070 0.000 0.447 122 I N -0.964 119.656 120.570 0.083 0.000 2.581 122 I HA -0.127 4.225 4.170 0.115 -0.113 0.288 122 I C 0.228 176.408 176.117 0.105 0.000 1.047 122 I CA -0.165 61.193 61.300 0.096 0.000 1.374 122 I CB 0.973 39.017 38.000 0.074 0.000 1.423 122 I HN 0.075 8.328 8.210 0.071 0.000 0.549 123 V N 7.711 127.701 119.914 0.128 0.000 2.205 123 V HA 0.225 4.422 4.120 0.129 0.000 0.263 123 V C -1.156 175.010 176.094 0.121 0.000 1.138 123 V CA -1.684 60.694 62.300 0.129 0.000 1.059 123 V CB -1.401 30.491 31.823 0.116 0.000 1.232 123 V HN 1.058 9.221 8.190 0.154 0.120 0.469 124 S N 4.514 120.271 115.700 0.094 0.000 2.898 124 S HA -0.124 4.404 4.470 0.098 0.000 0.324 124 S C 0.367 175.005 174.600 0.063 0.000 1.171 124 S CA 0.973 59.221 58.200 0.080 0.000 1.288 124 S CB -0.951 62.283 63.200 0.055 0.000 1.490 124 S HN 0.070 8.430 8.310 0.084 0.000 0.570 125 G N 2.938 111.778 108.800 0.067 0.000 2.467 125 G HA2 -0.172 3.802 3.960 0.023 0.000 0.226 125 G HA3 -0.172 3.798 3.960 0.016 0.000 0.226 125 G C -1.073 173.815 174.900 -0.020 0.000 1.162 125 G CA -0.468 44.646 45.100 0.023 0.000 0.838 125 G HN 0.148 8.486 8.290 0.103 0.014 0.498 126 M N 1.929 121.491 119.600 -0.063 0.000 2.200 126 M HA -0.099 4.314 4.480 -0.110 0.000 0.355 126 M C -2.002 174.111 176.300 -0.312 0.000 1.283 126 M CA 1.817 56.986 55.300 -0.217 0.000 1.124 126 M CB 1.409 33.678 32.600 -0.551 0.000 1.625 126 M HN 0.204 8.495 8.290 0.003 0.000 0.463 127 K N 3.440 123.591 120.400 -0.415 0.000 2.443 127 K HA 0.626 4.912 4.320 -0.363 -0.184 0.251 127 K C -1.865 174.235 176.600 -0.832 0.000 0.972 127 K CA -2.108 53.908 56.287 -0.452 0.000 0.833 127 K CB 4.730 37.095 32.500 -0.225 0.000 1.317 127 K HN 0.419 8.466 8.250 -0.339 0.000 0.441 128 Y N 1.436 121.323 120.300 -0.688 0.000 2.386 128 Y HA 0.270 4.298 4.550 -0.870 0.000 0.334 128 Y C -2.830 172.959 175.900 -0.184 0.000 1.002 128 Y CA -0.695 57.025 58.100 -0.633 0.000 1.068 128 Y CB 2.167 40.282 38.460 -0.575 0.000 1.203 128 Y HN -0.286 7.863 8.280 -0.218 0.000 0.443 129 I N 4.829 125.069 120.570 -0.549 0.000 3.023 129 I HA 0.691 4.852 4.170 -0.349 -0.201 0.312 129 I C -1.563 174.213 176.117 -0.569 0.000 1.056 129 I CA -1.984 59.061 61.300 -0.425 0.000 1.033 129 I CB 4.619 42.554 38.000 -0.108 0.000 1.233 129 I HN 0.282 8.288 8.210 -0.340 0.000 0.462 130 Q N 1.042 120.660 119.800 -0.302 0.000 2.476 130 Q HA 0.242 4.596 4.340 -0.111 -0.081 0.236 130 Q C -2.110 173.857 176.000 -0.055 0.000 0.844 130 Q CA -0.040 55.663 55.803 -0.166 0.000 0.972 130 Q CB 2.769 31.346 28.738 -0.268 0.000 1.498 130 Q HN 0.182 8.292 8.270 -0.267 0.000 0.454 131 H N 8.605 127.628 119.070 -0.079 0.000 2.690 131 H HA 0.335 5.027 4.556 0.012 -0.129 0.289 131 H C 0.201 175.584 175.328 0.092 0.000 1.089 131 H CA -1.501 54.579 56.048 0.053 0.000 1.299 131 H CB 1.431 31.335 29.762 0.237 0.000 1.405 131 H HN 1.063 9.438 8.280 0.319 0.096 0.463 132 T N 8.796 123.401 114.554 0.087 0.000 3.826 132 T HA -0.118 4.245 4.350 0.022 0.000 0.239 132 T C -0.803 173.961 174.700 0.106 0.000 1.007 132 T CA 0.848 62.989 62.100 0.069 0.000 1.171 132 T CB -1.519 67.375 68.868 0.043 0.000 1.153 132 T HN 1.121 9.255 8.240 0.010 0.112 0.854 133 Y N 7.374 127.651 120.300 -0.039 0.000 2.569 133 Y HA -0.168 4.485 4.550 -0.025 -0.118 0.332 133 Y C -1.406 174.453 175.900 -0.068 0.000 1.120 133 Y CA 2.016 60.089 58.100 -0.045 0.000 1.416 133 Y CB 0.296 38.712 38.460 -0.074 0.000 1.210 133 Y HN 0.265 8.724 8.280 0.342 0.027 0.528 134 R N 2.485 122.953 120.500 -0.053 0.000 2.561 134 R HA 0.350 4.538 4.340 -0.253 0.000 0.297 134 R C -0.360 175.853 176.300 -0.144 0.000 0.969 134 R CA -1.540 54.467 56.100 -0.156 0.000 0.879 134 R CB 3.238 33.463 30.300 -0.125 0.000 1.178 134 R HN 1.147 9.219 8.270 -0.144 0.112 0.445 135 K N 4.287 124.586 120.400 -0.168 0.000 3.020 135 K HA -0.342 3.913 4.320 -0.109 0.000 0.266 135 K C -0.133 176.436 176.600 -0.053 0.000 1.067 135 K CA 1.262 57.484 56.287 -0.109 0.000 0.780 135 K CB -1.430 31.004 32.500 -0.111 0.000 1.220 135 K HN 0.979 9.084 8.250 -0.241 0.000 0.483 136 G N -5.548 103.248 108.800 -0.007 0.000 2.241 136 G HA2 -0.359 3.685 3.960 0.139 0.000 0.244 136 G HA3 -0.359 3.617 3.960 0.027 0.000 0.244 136 G C -0.872 174.036 174.900 0.013 0.000 0.998 136 G CA -0.084 45.051 45.100 0.058 0.000 0.621 136 G HN 0.041 8.297 8.290 -0.000 0.034 0.519 137 V N 1.993 121.847 119.914 -0.100 0.000 2.713 137 V HA 0.243 4.236 4.120 -0.212 0.000 0.307 137 V C -1.777 174.071 176.094 -0.411 0.000 1.052 137 V CA -2.769 59.402 62.300 -0.215 0.000 0.967 137 V CB 2.792 34.535 31.823 -0.132 0.000 1.019 137 V HN -0.190 7.763 8.190 -0.088 0.184 0.459 138 K N 6.912 126.983 120.400 -0.549 0.000 2.234 138 K HA -0.052 3.824 4.320 -0.739 0.000 0.282 138 K C -0.246 176.202 176.600 -0.254 0.000 1.039 138 K CA 0.837 56.777 56.287 -0.578 0.000 0.928 138 K CB 0.266 32.432 32.500 -0.557 0.000 1.039 138 K HN 0.295 8.279 8.250 -0.444 0.000 0.470 139 I N -2.039 118.432 120.570 -0.165 0.000 4.323 139 I HA 0.256 4.376 4.170 -0.083 0.000 0.328 139 I C -0.280 175.800 176.117 -0.061 0.000 1.310 139 I CA -0.078 61.174 61.300 -0.080 0.000 1.186 139 I CB 2.126 40.111 38.000 -0.024 0.000 1.130 139 I HN 0.140 8.252 8.210 -0.163 0.000 0.411 140 D N 0.404 120.762 120.400 -0.070 0.000 2.614 140 D HA 0.190 4.787 4.640 -0.072 0.000 0.203 140 D C -2.265 173.967 176.300 -0.114 0.000 1.312 140 D CA 0.508 54.468 54.000 -0.068 0.000 0.889 140 D CB 3.381 44.166 40.800 -0.026 0.000 1.615 140 D HN -0.323 7.998 8.370 -0.082 0.000 0.567 141 K N 2.723 123.006 120.400 -0.195 0.000 2.565 141 K HA 0.940 5.298 4.320 -0.384 -0.269 0.249 141 K C -1.301 175.087 176.600 -0.353 0.000 0.958 141 K CA -1.181 54.845 56.287 -0.435 0.000 0.806 141 K CB 3.184 35.189 32.500 -0.825 0.000 1.194 141 K HN 0.020 8.175 8.250 -0.159 0.000 0.434 142 T N 4.692 119.093 114.554 -0.255 0.000 2.841 142 T HA 0.310 4.584 4.350 -0.127 0.000 0.296 142 T C -2.218 172.455 174.700 -0.044 0.000 1.166 142 T CA -1.146 60.890 62.100 -0.106 0.000 1.007 142 T CB 2.498 71.371 68.868 0.009 0.000 1.253 142 T HN -0.073 8.017 8.240 -0.250 0.000 0.511 143 D N -0.126 120.283 120.400 0.015 0.000 2.268 143 D HA 0.259 5.015 4.640 -0.019 -0.128 0.249 143 D C -0.658 175.773 176.300 0.217 0.000 1.008 143 D CA -0.147 53.880 54.000 0.045 0.000 0.939 143 D CB 1.588 42.378 40.800 -0.017 0.000 1.170 143 D HN 0.129 8.495 8.370 -0.006 0.000 0.468 144 Y N 0.623 120.868 120.300 -0.092 0.000 2.447 144 Y HA 0.136 4.721 4.550 0.059 0.000 0.325 144 Y C -0.937 174.920 175.900 -0.072 0.000 0.976 144 Y CA -1.244 56.863 58.100 0.011 0.000 1.280 144 Y CB 1.886 40.453 38.460 0.178 0.000 1.104 144 Y HN 0.463 8.727 8.280 0.130 0.095 0.486 145 M N 5.916 125.510 119.600 -0.011 0.000 2.268 145 M HA -0.295 4.149 4.480 -0.060 0.000 0.349 145 M C -1.213 175.099 176.300 0.021 0.000 1.485 145 M CA 1.543 56.828 55.300 -0.025 0.000 1.094 145 M CB -0.027 32.562 32.600 -0.018 0.000 1.843 145 M HN 0.649 8.900 8.290 -0.065 0.000 0.460 146 V N 8.084 127.967 119.914 -0.053 0.000 2.502 146 V HA 0.106 4.366 4.120 0.233 0.000 0.234 146 V C 0.454 176.683 176.094 0.224 0.000 1.072 146 V CA -0.140 62.193 62.300 0.054 0.000 1.094 146 V CB 0.704 32.369 31.823 -0.265 0.000 0.761 146 V HN 0.630 8.746 8.190 -0.123 0.000 0.489 147 G N -2.908 106.020 108.800 0.214 0.000 2.351 147 G HA2 -0.081 3.960 3.960 0.135 0.000 0.279 147 G HA3 -0.081 4.023 3.960 0.240 0.000 0.279 147 G C -2.935 172.137 174.900 0.286 0.000 1.297 147 G CA -0.287 44.949 45.100 0.227 0.000 0.886 147 G HN -0.866 7.489 8.290 0.109 0.000 0.493 148 S N 0.496 116.311 115.700 0.191 0.000 2.475 148 S HA 0.296 5.029 4.470 0.199 -0.144 0.281 148 S C -1.089 173.604 174.600 0.154 0.000 1.198 148 S CA -0.490 57.814 58.200 0.174 0.000 1.063 148 S CB 1.173 64.410 63.200 0.062 0.000 0.972 148 S HN -0.013 8.359 8.310 0.104 0.000 0.486 149 Y N 5.787 126.063 120.300 -0.040 0.000 2.377 149 Y HA 0.136 4.601 4.550 -0.142 0.000 0.339 149 Y C -0.721 175.165 175.900 -0.024 0.000 1.011 149 Y CA -0.455 57.598 58.100 -0.077 0.000 1.093 149 Y CB 3.209 41.624 38.460 -0.075 0.000 1.201 149 Y HN -0.214 8.179 8.280 0.367 0.108 0.455 150 G N 0.870 109.691 108.800 0.034 0.000 2.453 150 G HA2 0.421 4.445 3.960 0.106 0.000 0.323 150 G HA3 0.421 4.410 3.960 0.049 0.000 0.323 150 G C -3.305 171.705 174.900 0.183 0.000 1.198 150 G CA -3.357 41.797 45.100 0.090 0.000 0.959 150 G HN 0.064 8.273 8.290 -0.135 0.000 0.482 151 P HA 0.191 4.917 4.420 0.249 -0.157 0.275 151 P C -1.103 176.293 177.300 0.160 0.000 1.276 151 P CA -0.422 62.787 63.100 0.182 0.000 0.782 151 P CB 0.636 32.405 31.700 0.115 0.000 0.851 152 R N 6.031 126.652 120.500 0.202 0.000 2.098 152 R HA 0.029 4.436 4.340 0.111 0.000 0.203 152 R C -0.274 176.061 176.300 0.058 0.000 1.166 152 R CA 1.506 57.689 56.100 0.138 0.000 1.090 152 R CB 1.080 31.515 30.300 0.225 0.000 0.992 152 R HN 0.254 8.688 8.270 0.273 0.000 0.477 153 A N -3.944 118.882 122.820 0.009 0.000 1.782 153 A HA 0.065 4.378 4.320 -0.010 0.000 0.177 153 A C -0.747 176.787 177.584 -0.084 0.000 2.025 153 A CA 0.771 52.790 52.037 -0.030 0.000 1.604 153 A CB 0.368 19.351 19.000 -0.030 0.000 1.619 153 A HN 0.306 8.450 8.150 -0.010 0.000 0.290 154 E N -1.916 118.178 120.200 -0.177 0.000 2.549 154 E HA 0.279 4.536 4.350 -0.154 0.000 0.200 154 E C -1.986 174.383 176.600 -0.385 0.000 0.732 154 E CA -1.567 54.695 56.400 -0.230 0.000 0.987 154 E CB 2.165 31.731 29.700 -0.223 0.000 1.810 154 E HN -0.024 8.205 8.360 -0.219 0.000 0.377 155 E N -1.967 117.997 120.200 -0.393 0.000 2.239 155 E HA 0.279 4.516 4.350 -0.306 -0.070 0.261 155 E C -0.996 175.209 176.600 -0.659 0.000 1.016 155 E CA -0.677 55.470 56.400 -0.421 0.000 0.882 155 E CB 1.638 31.184 29.700 -0.256 0.000 1.190 155 E HN 0.092 8.269 8.360 -0.306 0.000 0.415 156 Y N -1.098 119.077 120.300 -0.207 0.000 2.833 156 Y HA 0.211 4.698 4.550 -0.105 0.000 0.323 156 Y C -1.061 174.535 175.900 -0.506 0.000 1.220 156 Y CA -1.557 56.417 58.100 -0.209 0.000 1.174 156 Y CB 3.537 42.076 38.460 0.133 0.000 1.404 156 Y HN -0.058 8.089 8.280 -0.221 0.000 0.607 157 E N -0.803 119.336 120.200 -0.103 0.000 2.317 157 E HA 0.174 4.450 4.350 -0.390 -0.160 0.270 157 E C -1.243 175.424 176.600 0.112 0.000 0.899 157 E CA -0.908 55.392 56.400 -0.166 0.000 0.814 157 E CB 1.988 31.629 29.700 -0.098 0.000 1.296 157 E HN -0.012 8.451 8.360 0.171 0.000 0.404 158 F N 7.627 127.610 119.950 0.055 0.000 2.435 158 F HA 0.031 4.772 4.527 0.356 0.000 0.316 158 F C -1.894 173.992 175.800 0.145 0.000 1.220 158 F CA 0.091 58.250 58.000 0.266 0.000 1.241 158 F CB 2.048 41.300 39.000 0.419 0.000 1.234 158 F HN 0.979 9.281 8.300 0.180 0.107 0.569 159 L N 2.959 123.621 121.223 -0.936 0.000 2.555 159 L HA 0.235 4.489 4.340 -0.333 -0.114 0.264 159 L C -1.257 175.182 176.870 -0.719 0.000 0.972 159 L CA -0.906 53.588 54.840 -0.576 0.000 0.876 159 L CB 3.113 45.014 42.059 -0.263 0.000 1.216 159 L HN 0.133 7.304 8.230 -1.765 0.000 0.415 160 T N 3.399 117.720 114.554 -0.388 0.000 2.909 160 T HA 0.479 4.838 4.350 0.015 0.000 0.289 160 T C -1.379 173.336 174.700 0.025 0.000 1.005 160 T CA -3.020 59.065 62.100 -0.026 0.000 1.084 160 T CB 0.033 69.033 68.868 0.220 0.000 0.975 160 T HN 0.966 8.941 8.240 -0.244 0.118 0.509 161 P HA 0.056 4.478 4.420 0.003 0.000 0.288 161 P C -0.158 177.153 177.300 0.018 0.000 1.291 161 P CA -0.831 62.289 63.100 0.033 0.000 0.766 161 P CB 0.403 32.126 31.700 0.038 0.000 1.242 162 M N -3.867 115.723 119.600 -0.017 0.000 2.243 162 M HA -0.244 4.183 4.480 -0.088 0.000 0.309 162 M C -0.915 175.296 176.300 -0.149 0.000 1.050 162 M CA 2.041 57.294 55.300 -0.079 0.000 1.139 162 M CB 0.612 33.177 32.600 -0.059 0.000 1.457 162 M HN -0.241 8.043 8.290 -0.010 0.000 0.440 163 E N 0.390 120.374 120.200 -0.360 0.000 2.646 163 E HA 0.155 4.365 4.350 -0.233 0.000 0.336 163 E C -1.169 175.009 176.600 -0.703 0.000 1.027 163 E CA -0.806 55.307 56.400 -0.478 0.000 0.765 163 E CB 2.300 31.682 29.700 -0.529 0.000 1.545 163 E HN -0.158 7.950 8.360 -0.421 0.000 0.382 164 E N 4.467 124.483 120.200 -0.306 0.000 2.376 164 E HA -0.009 4.469 4.350 -0.143 -0.214 0.266 164 E C -0.995 175.575 176.600 -0.051 0.000 1.009 164 E CA -0.026 56.278 56.400 -0.159 0.000 0.902 164 E CB -0.070 29.584 29.700 -0.076 0.000 0.972 164 E HN 0.051 8.292 8.360 -0.199 0.000 0.439 165 A N 4.222 127.112 122.820 0.116 0.000 2.272 165 A HA 0.197 4.611 4.320 0.158 0.000 0.275 165 A C -1.827 175.740 177.584 -0.027 0.000 1.096 165 A CA -1.956 50.160 52.037 0.131 0.000 0.822 165 A CB 0.075 19.186 19.000 0.185 0.000 1.088 165 A HN -0.167 7.977 8.150 0.159 0.101 0.495 166 P HA 0.039 4.421 4.420 -0.062 0.000 0.276 166 P C -1.476 175.764 177.300 -0.101 0.000 1.264 166 P CA -0.169 62.859 63.100 -0.121 0.000 0.769 166 P CB 0.152 31.730 31.700 -0.203 0.000 0.840 167 K N 2.560 122.931 120.400 -0.048 0.000 2.245 167 K HA 0.190 4.503 4.320 -0.050 -0.023 0.234 167 K C -0.378 176.216 176.600 -0.010 0.000 1.021 167 K CA -1.627 54.639 56.287 -0.036 0.000 0.898 167 K CB 2.319 34.800 32.500 -0.032 0.000 1.163 167 K HN -0.325 7.904 8.250 -0.035 0.000 0.459 168 G N -1.647 107.150 108.800 -0.005 0.000 2.375 168 G HA2 -0.150 3.811 3.960 0.003 0.000 0.663 168 G HA3 -0.150 3.818 3.960 0.014 0.000 0.663 168 G C -0.838 174.071 174.900 0.014 0.000 1.391 168 G CA -0.812 44.293 45.100 0.007 0.000 0.949 168 G HN -0.469 8.005 8.290 -0.014 -0.193 0.646 169 M N 0.517 120.125 119.600 0.013 0.000 2.267 169 M HA -0.228 4.259 4.480 0.012 0.000 0.263 169 M C 0.229 176.544 176.300 0.026 0.000 1.063 169 M CA 3.054 58.363 55.300 0.015 0.000 1.090 169 M CB 0.209 32.816 32.600 0.011 0.000 1.392 169 M HN 0.200 8.496 8.290 0.010 0.000 0.422 170 L N -3.811 117.432 121.223 0.032 0.000 2.354 170 L HA -0.017 4.343 4.340 0.034 0.000 0.212 170 L C 0.928 177.847 176.870 0.081 0.000 1.091 170 L CA 0.392 55.257 54.840 0.042 0.000 0.828 170 L CB -0.852 41.226 42.059 0.032 0.000 0.973 170 L HN -0.079 8.138 8.230 0.028 0.029 0.461 171 A N -2.605 120.270 122.820 0.093 0.000 2.076 171 A HA -0.200 4.278 4.320 0.264 0.000 0.220 171 A C 0.587 178.303 177.584 0.221 0.000 1.160 171 A CA 0.986 53.124 52.037 0.167 0.000 0.653 171 A CB 0.075 19.113 19.000 0.063 0.000 0.801 171 A HN -0.407 7.681 8.150 0.060 0.098 0.455 172 R N -1.119 119.457 120.500 0.127 0.000 2.570 172 R HA -0.331 4.072 4.340 0.106 0.000 0.277 172 R C -0.490 175.915 176.300 0.176 0.000 1.039 172 R CA 1.263 57.436 56.100 0.122 0.000 1.065 172 R CB 0.256 30.591 30.300 0.058 0.000 0.964 172 R HN -0.856 7.420 8.270 0.083 0.043 0.428 173 G N 1.406 110.334 108.800 0.213 0.000 2.369 173 G HA2 -0.097 3.914 3.960 0.085 0.000 0.307 173 G HA3 -0.097 3.903 3.960 0.067 0.000 0.307 173 G C -2.853 172.184 174.900 0.227 0.000 1.327 173 G CA -0.798 44.388 45.100 0.144 0.000 0.963 173 G HN -0.612 7.798 8.290 0.201 0.000 0.590 174 S N -0.213 115.536 115.700 0.083 0.000 2.513 174 S HA 0.179 4.847 4.470 0.217 -0.068 0.276 174 S C -1.108 173.506 174.600 0.023 0.000 1.254 174 S CA -0.453 57.820 58.200 0.121 0.000 1.053 174 S CB 1.145 64.371 63.200 0.043 0.000 0.958 174 S HN 0.018 8.330 8.310 0.004 0.000 0.491 175 Y N 2.585 122.866 120.300 -0.031 0.000 2.402 175 Y HA 0.019 4.548 4.550 -0.035 0.000 0.332 175 Y C -0.004 175.822 175.900 -0.122 0.000 0.960 175 Y CA -0.719 57.345 58.100 -0.060 0.000 1.228 175 Y CB 1.122 39.542 38.460 -0.067 0.000 1.120 175 Y HN 0.565 9.000 8.280 0.381 0.073 0.491 176 N N 4.436 123.125 118.700 -0.019 0.000 2.492 176 N HA -0.071 4.596 4.740 -0.123 0.000 0.262 176 N C -1.825 173.596 175.510 -0.148 0.000 1.202 176 N CA 0.888 53.887 53.050 -0.085 0.000 0.926 176 N CB 1.051 39.517 38.487 -0.036 0.000 1.078 176 N HN -0.001 8.352 8.380 -0.044 0.000 0.454 177 I N 3.050 123.378 120.570 -0.403 0.000 2.545 177 I HA 0.356 4.644 4.170 -0.195 -0.235 0.292 177 I C -1.641 174.217 176.117 -0.431 0.000 1.040 177 I CA -1.513 59.498 61.300 -0.481 0.000 1.068 177 I CB 3.867 41.202 38.000 -1.108 0.000 1.251 177 I HN 0.362 8.196 8.210 -0.465 0.097 0.424 178 K N 6.754 127.009 120.400 -0.242 0.000 2.334 178 K HA 0.406 4.625 4.320 -0.393 -0.135 0.265 178 K C -0.802 175.645 176.600 -0.254 0.000 1.039 178 K CA -1.182 54.912 56.287 -0.321 0.000 0.920 178 K CB 1.469 33.717 32.500 -0.419 0.000 1.160 178 K HN 0.484 8.643 8.250 -0.034 0.071 0.451 179 S N 6.668 122.071 115.700 -0.495 0.000 2.437 179 S HA 0.361 4.730 4.470 -0.308 -0.084 0.305 179 S C -1.091 173.198 174.600 -0.517 0.000 1.109 179 S CA -0.914 56.957 58.200 -0.548 0.000 1.099 179 S CB 1.949 64.685 63.200 -0.773 0.000 1.004 179 S HN -0.018 7.875 8.310 -0.695 0.000 0.475 180 R N 5.814 126.210 120.500 -0.173 0.000 2.415 180 R HA 0.239 4.746 4.340 0.109 -0.101 0.292 180 R C -1.643 174.776 176.300 0.199 0.000 1.295 180 R CA -0.825 55.300 56.100 0.042 0.000 1.137 180 R CB 1.491 31.788 30.300 -0.005 0.000 1.135 180 R HN 0.502 8.567 8.270 -0.167 0.105 0.560 181 F N 9.371 129.515 119.950 0.324 0.000 2.490 181 F HA 0.056 4.912 4.527 0.330 -0.132 0.357 181 F C -1.339 174.589 175.800 0.214 0.000 1.166 181 F CA -0.160 58.042 58.000 0.338 0.000 1.116 181 F CB 0.967 40.239 39.000 0.455 0.000 1.171 181 F HN -0.053 8.701 8.300 0.756 0.000 0.576 182 T N 3.547 118.193 114.554 0.153 0.000 2.926 182 T HA 0.256 4.771 4.350 0.134 -0.084 0.289 182 T C -1.678 173.046 174.700 0.041 0.000 1.054 182 T CA -2.368 59.791 62.100 0.099 0.000 1.015 182 T CB 3.211 72.080 68.868 0.002 0.000 1.167 182 T HN -0.341 7.854 8.240 -0.075 0.000 0.526 183 D N -0.997 119.374 120.400 -0.048 0.000 2.374 183 D HA 0.412 5.212 4.640 0.010 -0.154 0.239 183 D C -0.112 176.159 176.300 -0.047 0.000 0.991 183 D CA -2.232 51.768 54.000 -0.001 0.000 0.960 183 D CB 2.288 43.166 40.800 0.129 0.000 1.284 183 D HN -0.198 8.036 8.370 -0.227 0.000 0.512 184 D N -0.198 120.190 120.400 -0.020 0.000 2.994 184 D HA 0.048 4.670 4.640 -0.030 0.000 0.240 184 D C -0.951 175.342 176.300 -0.011 0.000 1.195 184 D CA 0.464 54.452 54.000 -0.020 0.000 0.957 184 D CB -0.476 40.318 40.800 -0.010 0.000 1.105 184 D HN 0.043 8.281 8.370 -0.003 0.130 0.477 185 D N 0.107 120.491 120.400 -0.026 0.000 3.136 185 D HA 0.071 4.712 4.640 0.001 0.000 0.254 185 D C 0.625 176.910 176.300 -0.026 0.000 1.563 185 D CA 0.984 54.974 54.000 -0.015 0.000 1.225 185 D CB 2.132 42.926 40.800 -0.009 0.000 1.079 185 D HN -0.254 8.134 8.370 -0.054 -0.050 0.314 186 R N -1.546 118.925 120.500 -0.048 0.000 2.468 186 R HA 0.265 4.587 4.340 -0.030 0.000 0.223 186 R C -0.912 175.356 176.300 -0.053 0.000 0.603 186 R CA 0.354 56.432 56.100 -0.038 0.000 0.835 186 R CB 1.813 32.102 30.300 -0.020 0.000 1.391 186 R HN 0.275 8.498 8.270 -0.077 0.000 0.540 187 T N -0.269 114.230 114.554 -0.092 0.000 2.661 187 T HA 0.109 4.426 4.350 -0.055 0.000 0.303 187 T C -2.744 171.872 174.700 -0.140 0.000 1.658 187 T CA -0.488 61.557 62.100 -0.092 0.000 0.974 187 T CB 0.994 69.813 68.868 -0.081 0.000 1.857 187 T HN -0.380 7.789 8.240 -0.118 0.000 0.475 188 D N 0.807 121.152 120.400 -0.092 0.000 2.381 188 D HA 0.297 4.895 4.640 -0.071 0.000 0.235 188 D C -0.094 176.205 176.300 -0.002 0.000 1.068 188 D CA -0.676 53.297 54.000 -0.046 0.000 0.832 188 D CB 1.624 42.443 40.800 0.031 0.000 1.101 188 D HN 0.133 8.472 8.370 -0.051 0.000 0.515 189 H N 1.901 121.052 119.070 0.136 0.000 2.319 189 H HA -0.205 4.402 4.556 0.085 0.000 0.299 189 H C 0.132 175.545 175.328 0.142 0.000 1.092 189 H CA 2.803 58.925 56.048 0.124 0.000 1.302 189 H CB 0.826 30.671 29.762 0.138 0.000 1.373 189 H HN 0.394 8.638 8.280 -0.061 0.000 0.497 190 L N -4.752 116.685 121.223 0.357 0.000 2.724 190 L HA 0.249 4.744 4.340 0.257 0.000 0.258 190 L C -2.517 174.644 176.870 0.485 0.000 0.967 190 L CA 0.547 55.587 54.840 0.334 0.000 0.891 190 L CB 2.710 44.922 42.059 0.256 0.000 1.456 190 L HN -0.612 7.874 8.230 0.427 0.000 0.416 191 S N 0.543 116.539 115.700 0.493 0.000 2.533 191 S HA 0.697 5.665 4.470 0.594 -0.142 0.271 191 S C -1.733 173.213 174.600 0.577 0.000 1.143 191 S CA -0.809 57.692 58.200 0.501 0.000 0.891 191 S CB 2.516 65.831 63.200 0.192 0.000 1.105 191 S HN -0.270 8.277 8.310 0.395 0.000 0.468 192 W N 3.610 125.013 121.300 0.172 0.000 3.690 192 W HA 0.450 5.193 4.660 0.138 0.000 0.395 192 W C -2.672 173.964 176.519 0.194 0.000 1.113 192 W CA -1.285 56.168 57.345 0.180 0.000 1.158 192 W CB 1.629 31.221 29.460 0.220 0.000 1.555 192 W HN 0.486 8.574 8.180 -0.153 0.000 0.628 193 E N -1.798 118.559 120.200 0.261 0.000 2.343 193 E HA 0.698 5.171 4.350 -0.154 -0.216 0.286 193 E C -1.220 175.622 176.600 0.404 0.000 0.915 193 E CA -0.604 55.849 56.400 0.088 0.000 0.784 193 E CB 2.910 32.598 29.700 -0.021 0.000 1.251 193 E HN -0.208 8.560 8.360 0.681 0.000 0.407 194 W N 0.343 121.702 121.300 0.099 0.000 3.032 194 W HA 0.402 5.167 4.660 0.175 0.000 0.335 194 W C -2.434 174.153 176.519 0.114 0.000 1.154 194 W CA -2.289 55.153 57.345 0.161 0.000 1.204 194 W CB 1.649 31.254 29.460 0.242 0.000 1.416 194 W HN 0.189 8.221 8.180 -0.246 0.000 0.521 195 N N -0.192 118.594 118.700 0.142 0.000 2.489 195 N HA 0.299 5.102 4.740 -0.104 -0.126 0.284 195 N C -1.644 173.945 175.510 0.132 0.000 1.158 195 N CA -0.127 52.937 53.050 0.023 0.000 0.965 195 N CB 2.360 40.879 38.487 0.054 0.000 1.195 195 N HN 0.442 8.957 8.380 0.225 0.000 0.506 196 L N 1.472 122.761 121.223 0.110 0.000 2.372 196 L HA 0.420 4.949 4.340 0.314 0.000 0.273 196 L C -0.958 176.037 176.870 0.208 0.000 0.989 196 L CA -0.739 54.220 54.840 0.198 0.000 0.841 196 L CB 3.119 45.227 42.059 0.081 0.000 1.225 196 L HN 0.158 8.405 8.230 0.095 0.040 0.414 197 T N 10.912 125.580 114.554 0.190 0.000 2.728 197 T HA 0.257 4.853 4.350 0.201 -0.126 0.296 197 T C -0.795 173.967 174.700 0.103 0.000 0.940 197 T CA 0.493 62.690 62.100 0.162 0.000 1.013 197 T CB 0.197 69.146 68.868 0.134 0.000 0.912 197 T HN 0.099 8.466 8.240 0.211 0.000 0.484 198 I N 8.050 128.672 120.570 0.086 0.000 2.396 198 I HA 0.371 4.695 4.170 -0.078 -0.201 0.292 198 I C -0.169 175.943 176.117 -0.008 0.000 0.999 198 I CA -1.531 59.758 61.300 -0.018 0.000 1.310 198 I CB -0.147 37.822 38.000 -0.052 0.000 1.404 198 I HN 0.484 8.700 8.210 0.175 0.099 0.496 199 K N 5.226 125.584 120.400 -0.070 0.000 1.956 199 K HA 0.212 4.526 4.320 -0.009 0.000 0.245 199 K C -0.709 175.840 176.600 -0.084 0.000 1.015 199 K CA -0.876 55.383 56.287 -0.046 0.000 0.864 199 K CB 3.088 35.576 32.500 -0.020 0.000 1.570 199 K HN 0.027 8.190 8.250 -0.144 0.000 0.577 200 K N -0.543 119.820 120.400 -0.061 0.000 2.102 200 K HA -0.039 4.242 4.320 -0.065 0.000 0.206 200 K C -0.038 176.502 176.600 -0.100 0.000 1.031 200 K CA 1.552 57.802 56.287 -0.063 0.000 0.962 200 K CB 0.825 33.313 32.500 -0.018 0.000 0.811 200 K HN 0.123 8.355 8.250 -0.030 0.000 0.453 201 E N -0.445 119.720 120.200 -0.059 0.000 2.334 201 E HA 0.158 4.406 4.350 -0.169 0.000 0.280 201 E C -0.480 176.196 176.600 0.126 0.000 0.899 201 E CA -0.598 55.782 56.400 -0.033 0.000 0.813 201 E CB 0.971 30.693 29.700 0.037 0.000 1.318 201 E HN -0.100 8.250 8.360 -0.016 0.000 0.399 202 W N 3.574 124.893 121.300 0.031 0.000 3.292 202 W HA 0.049 4.729 4.660 0.034 0.000 0.263 202 W C -0.323 176.211 176.519 0.026 0.000 1.318 202 W CA -1.035 56.329 57.345 0.031 0.000 1.663 202 W CB -0.073 29.407 29.460 0.034 0.000 1.114 202 W HN 0.147 8.152 8.180 -0.292 0.000 0.706 203 K N -0.747 119.932 120.400 0.464 0.000 3.308 203 K HA 0.121 4.525 4.320 0.139 0.000 0.160 203 K C -2.159 174.547 176.600 0.176 0.000 1.001 203 K CA 0.242 56.663 56.287 0.222 0.000 1.001 203 K CB 0.248 32.824 32.500 0.127 0.000 0.660 203 K HN -0.447 7.998 8.250 0.474 0.089 0.399 204 D N 0.000 120.493 120.400 0.155 0.000 6.856 204 D HA 0.000 4.690 4.640 0.084 0.000 0.175 204 D CA 0.000 54.061 54.000 0.102 0.000 0.868 204 D CB 0.000 40.866 40.800 0.111 0.000 0.688 204 D HN 0.000 8.469 8.370 0.165 0.000 0.683