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 1jor_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATSTKKLHKE PATLIKAIDG DTVKLMYKGQ PMTFRLLLVD TPETKHPKKG DATA SEQUENCE VEKYGPEASA FTKKMVENAK KIEVEFDKGQ RTDKYGRGLA YIYADGKMVN DATA SEQUENCE EALVRQGLAK VAYVYKPNNT HEQLLRKSEA QAKKEKLNIW SEDNADSGQ 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 1 A HA 0.000 4.322 4.320 0.004 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.040 52.037 0.004 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 T N 0.744 115.301 114.554 0.005 0.000 4.266 2 T HA 0.584 4.937 4.350 0.006 0.000 0.368 2 T C -1.048 173.655 174.700 0.004 0.000 0.992 2 T CA 0.098 62.201 62.100 0.005 0.000 1.044 2 T CB 0.772 69.643 68.868 0.005 0.000 1.150 2 T HN 0.244 8.487 8.240 0.004 0.000 0.470 3 S N 4.195 119.897 115.700 0.004 0.000 5.461 3 S HA 0.362 4.833 4.470 0.002 0.000 0.132 3 S C -1.472 173.129 174.600 0.002 0.000 1.056 3 S CA 0.434 58.636 58.200 0.003 0.000 1.361 3 S CB 0.985 64.187 63.200 0.003 0.000 2.077 3 S HN 0.259 8.572 8.310 0.005 0.000 0.692 4 T N 1.692 116.248 114.554 0.004 0.000 3.041 4 T HA 0.358 4.709 4.350 0.002 0.000 0.321 4 T C -0.608 174.097 174.700 0.008 0.000 1.184 4 T CA -0.597 61.505 62.100 0.004 0.000 1.050 4 T CB 1.668 70.537 68.868 0.002 0.000 1.159 4 T HN -0.261 7.982 8.240 0.005 0.000 0.469 5 K N 2.391 122.797 120.400 0.010 0.000 3.038 5 K HA 0.171 4.501 4.320 0.017 0.000 0.232 5 K C -0.494 176.119 176.600 0.022 0.000 1.124 5 K CA -0.018 56.279 56.287 0.017 0.000 1.232 5 K CB 0.984 33.495 32.500 0.018 0.000 1.767 5 K HN 0.275 8.529 8.250 0.007 0.000 0.463 6 K N -0.230 120.184 120.400 0.023 0.000 2.768 6 K HA 0.113 4.449 4.320 0.025 0.000 0.283 6 K C -1.853 174.763 176.600 0.026 0.000 1.078 6 K CA -0.350 55.956 56.287 0.033 0.000 0.920 6 K CB 0.690 33.222 32.500 0.052 0.000 1.390 6 K HN -0.228 8.033 8.250 0.018 0.000 0.389 7 L N 1.270 122.501 121.223 0.014 0.000 2.256 7 L HA 0.513 4.767 4.340 -0.144 0.000 0.261 7 L C -0.818 176.049 176.870 -0.004 0.000 1.022 7 L CA -0.622 54.182 54.840 -0.061 0.000 0.828 7 L CB 1.516 43.549 42.059 -0.043 0.000 1.374 7 L HN 0.230 8.475 8.230 0.024 0.000 0.436 8 H N -1.797 117.309 119.070 0.061 0.000 3.112 8 H HA 0.215 4.786 4.556 0.025 0.000 0.347 8 H C -1.693 173.673 175.328 0.062 0.000 1.188 8 H CA -0.958 55.118 56.048 0.046 0.000 1.240 8 H CB 1.582 31.372 29.762 0.045 0.000 1.920 8 H HN 0.110 8.105 8.280 -0.476 0.000 0.535 9 K N 2.830 123.353 120.400 0.204 0.000 2.095 9 K HA 0.364 4.870 4.320 0.170 -0.084 0.252 9 K C -0.665 176.063 176.600 0.213 0.000 0.977 9 K CA -0.515 55.861 56.287 0.148 0.000 0.900 9 K CB 1.663 34.137 32.500 -0.043 0.000 1.060 9 K HN 0.287 8.629 8.250 0.152 0.000 0.449 10 E N -0.005 120.326 120.200 0.219 0.000 2.340 10 E HA 0.503 4.942 4.350 0.149 0.000 0.273 10 E C -2.507 174.194 176.600 0.169 0.000 0.891 10 E CA -2.861 53.663 56.400 0.206 0.000 0.757 10 E CB 2.703 32.586 29.700 0.304 0.000 1.231 10 E HN 0.137 8.629 8.360 0.219 0.000 0.439 11 P HA 0.128 4.593 4.420 0.076 0.000 0.277 11 P C -1.532 175.836 177.300 0.115 0.000 1.240 11 P CA -0.464 62.690 63.100 0.091 0.000 0.798 11 P CB 0.721 32.455 31.700 0.056 0.000 0.979 12 A N 0.588 123.454 122.820 0.077 0.000 2.525 12 A HA 0.372 4.759 4.320 0.112 0.000 0.291 12 A C -1.213 176.382 177.584 0.018 0.000 1.268 12 A CA -1.162 50.919 52.037 0.073 0.000 0.712 12 A CB 3.306 22.334 19.000 0.047 0.000 1.320 12 A HN -0.057 8.122 8.150 0.049 0.000 0.456 13 T N 0.247 114.803 114.554 0.003 0.000 3.150 13 T HA 0.211 4.553 4.350 -0.014 0.000 0.383 13 T C -0.526 174.154 174.700 -0.033 0.000 1.313 13 T CA -0.974 61.119 62.100 -0.011 0.000 1.235 13 T CB -0.214 68.654 68.868 0.001 0.000 1.088 13 T HN 0.049 8.298 8.240 0.015 0.000 0.556 14 L N 5.680 126.868 121.223 -0.057 0.000 2.605 14 L HA -0.326 3.950 4.340 -0.107 0.000 0.296 14 L C -1.051 175.797 176.870 -0.038 0.000 1.255 14 L CA 1.546 56.343 54.840 -0.071 0.000 0.879 14 L CB 0.726 42.742 42.059 -0.072 0.000 1.124 14 L HN 0.324 8.521 8.230 -0.054 0.000 0.507 15 I N 5.141 125.695 120.570 -0.026 0.000 3.196 15 I HA -0.050 4.117 4.170 -0.005 0.000 0.248 15 I C -0.378 175.735 176.117 -0.007 0.000 1.105 15 I CA 1.431 62.728 61.300 -0.005 0.000 1.482 15 I CB 1.331 39.341 38.000 0.017 0.000 1.400 15 I HN 0.564 8.753 8.210 -0.035 0.000 0.464 16 K N -2.362 118.036 120.400 -0.003 0.000 2.579 16 K HA 0.161 4.470 4.320 -0.017 0.000 0.257 16 K C -2.220 174.379 176.600 -0.002 0.000 0.950 16 K CA -0.095 56.188 56.287 -0.007 0.000 0.862 16 K CB 3.014 35.513 32.500 -0.001 0.000 1.317 16 K HN -0.547 7.705 8.250 0.004 0.000 0.436 17 A N 4.039 126.851 122.820 -0.013 0.000 2.340 17 A HA 0.035 4.359 4.320 0.007 0.000 0.268 17 A C -1.025 176.554 177.584 -0.009 0.000 1.100 17 A CA -0.092 51.940 52.037 -0.007 0.000 0.803 17 A CB 1.174 20.163 19.000 -0.019 0.000 1.043 17 A HN 0.485 8.621 8.150 -0.023 0.000 0.488 18 I N -1.492 119.077 120.570 -0.002 0.000 3.883 18 I HA 0.166 4.322 4.170 -0.023 0.000 0.305 18 I C 0.027 176.131 176.117 -0.022 0.000 1.247 18 I CA 1.171 62.463 61.300 -0.013 0.000 1.350 18 I CB 1.516 39.515 38.000 -0.002 0.000 1.194 18 I HN 0.046 8.261 8.210 0.008 0.000 0.441 19 D N -1.901 118.493 120.400 -0.010 0.000 2.732 19 D HA 0.252 4.879 4.640 -0.022 0.000 0.292 19 D C -0.293 176.007 176.300 -0.001 0.000 1.135 19 D CA -0.895 53.097 54.000 -0.012 0.000 1.071 19 D CB 3.272 44.066 40.800 -0.010 0.000 1.457 19 D HN -0.484 7.886 8.370 -0.001 0.000 0.547 20 G N -2.432 106.369 108.800 0.001 0.000 2.848 20 G HA2 -0.116 3.862 3.960 0.029 0.000 0.208 20 G HA3 -0.116 3.852 3.960 0.012 0.000 0.208 20 G C -1.096 173.811 174.900 0.011 0.000 1.152 20 G CA 0.962 46.071 45.100 0.015 0.000 0.789 20 G HN 0.574 8.861 8.290 -0.005 0.000 0.531 21 D N -3.547 116.855 120.400 0.004 0.000 2.318 21 D HA 0.103 4.746 4.640 0.004 0.000 0.294 21 D C -0.916 175.393 176.300 0.014 0.000 1.091 21 D CA 0.611 54.613 54.000 0.003 0.000 0.883 21 D CB 1.149 41.943 40.800 -0.010 0.000 1.545 21 D HN -0.114 8.178 8.370 0.001 0.080 0.513 22 T N 3.275 117.838 114.554 0.015 0.000 2.747 22 T HA 0.159 4.534 4.350 0.042 0.000 0.301 22 T C -1.277 173.449 174.700 0.043 0.000 0.952 22 T CA 0.537 62.656 62.100 0.031 0.000 0.983 22 T CB -0.256 68.622 68.868 0.017 0.000 0.930 22 T HN -0.318 7.926 8.240 0.007 0.000 0.494 23 V N 2.474 122.435 119.914 0.077 0.000 2.656 23 V HA 0.462 4.606 4.120 0.041 0.000 0.307 23 V C -2.390 173.780 176.094 0.126 0.000 1.051 23 V CA -3.104 59.237 62.300 0.069 0.000 0.893 23 V CB 2.884 34.728 31.823 0.036 0.000 0.999 23 V HN 0.094 8.349 8.190 0.108 0.000 0.426 24 K N 5.895 126.349 120.400 0.090 0.000 2.253 24 K HA 0.408 5.030 4.320 0.232 -0.163 0.277 24 K C -0.903 175.733 176.600 0.060 0.000 1.053 24 K CA -0.671 55.694 56.287 0.130 0.000 0.892 24 K CB 1.088 33.643 32.500 0.092 0.000 1.102 24 K HN -0.222 8.060 8.250 0.052 0.000 0.469 25 L N 4.029 125.277 121.223 0.041 0.000 2.271 25 L HA 0.386 4.747 4.340 -0.107 -0.086 0.265 25 L C -1.516 175.349 176.870 -0.009 0.000 1.013 25 L CA -1.937 52.811 54.840 -0.154 0.000 0.820 25 L CB 3.653 45.332 42.059 -0.635 0.000 1.352 25 L HN 0.302 8.680 8.230 0.245 0.000 0.443 26 M N 0.142 119.735 119.600 -0.011 0.000 2.055 26 M HA 0.516 5.337 4.480 0.122 -0.268 0.346 26 M C -1.373 175.021 176.300 0.156 0.000 1.074 26 M CA -1.052 54.296 55.300 0.080 0.000 1.009 26 M CB 1.259 33.883 32.600 0.040 0.000 1.423 26 M HN -0.362 7.782 8.290 -0.063 0.108 0.410 27 Y N 8.293 128.654 120.300 0.101 0.000 2.326 27 Y HA 0.103 4.716 4.550 0.104 0.000 0.337 27 Y C -0.456 175.502 175.900 0.098 0.000 1.023 27 Y CA -1.023 57.161 58.100 0.141 0.000 1.143 27 Y CB 1.363 40.006 38.460 0.305 0.000 1.183 27 Y HN 0.189 8.687 8.280 0.363 0.000 0.485 28 K N 5.384 125.493 120.400 -0.484 0.000 3.048 28 K HA -0.348 3.768 4.320 -0.340 0.000 0.274 28 K C -0.719 175.777 176.600 -0.172 0.000 1.098 28 K CA 1.009 57.036 56.287 -0.433 0.000 0.807 28 K CB -1.292 30.817 32.500 -0.652 0.000 1.217 28 K HN 0.841 8.885 8.250 -0.342 0.000 0.477 29 G N -3.693 105.064 108.800 -0.072 0.000 2.255 29 G HA2 -0.336 3.622 3.960 -0.004 0.000 0.239 29 G HA3 -0.336 3.603 3.960 -0.035 0.000 0.239 29 G C -1.490 173.413 174.900 0.007 0.000 1.083 29 G CA -0.063 45.023 45.100 -0.023 0.000 0.826 29 G HN 0.113 8.321 8.290 -0.043 0.056 0.493 30 Q N -3.271 116.559 119.800 0.050 0.000 2.379 30 Q HA 0.423 4.798 4.340 0.058 0.000 0.278 30 Q C -2.932 173.147 176.000 0.133 0.000 1.068 30 Q CA -3.595 52.257 55.803 0.083 0.000 0.816 30 Q CB 1.514 30.306 28.738 0.091 0.000 1.387 30 Q HN -0.670 7.648 8.270 0.073 -0.004 0.413 31 P HA 0.151 4.647 4.420 0.126 0.000 0.284 31 P C -1.471 175.929 177.300 0.167 0.000 1.343 31 P CA 0.006 63.181 63.100 0.125 0.000 0.826 31 P CB 0.077 31.827 31.700 0.084 0.000 0.956 32 M N 5.471 125.221 119.600 0.249 0.000 2.575 32 M HA 0.403 4.989 4.480 0.177 0.000 0.284 32 M C -1.431 175.078 176.300 0.348 0.000 1.253 32 M CA -0.909 54.555 55.300 0.273 0.000 0.861 32 M CB 5.490 38.294 32.600 0.339 0.000 1.733 32 M HN 0.194 8.648 8.290 0.274 0.000 0.462 33 T N 2.067 116.743 114.554 0.203 0.000 2.849 33 T HA 0.082 4.676 4.350 0.260 -0.088 0.284 33 T C -0.765 174.049 174.700 0.191 0.000 1.004 33 T CA -0.194 62.030 62.100 0.207 0.000 1.021 33 T CB 0.650 69.570 68.868 0.087 0.000 1.013 33 T HN 0.400 8.707 8.240 0.113 0.000 0.527 34 F N -0.401 119.559 119.950 0.017 0.000 2.941 34 F HA 0.127 4.845 4.527 -0.015 -0.200 0.359 34 F C -1.738 174.035 175.800 -0.044 0.000 1.231 34 F CA -0.519 57.469 58.000 -0.020 0.000 1.089 34 F CB 2.933 41.910 39.000 -0.037 0.000 1.407 34 F HN 0.073 8.538 8.300 0.274 0.000 0.538 35 R N 4.935 125.441 120.500 0.010 0.000 2.234 35 R HA 0.446 5.038 4.340 0.024 -0.237 0.324 35 R C -0.337 175.938 176.300 -0.043 0.000 1.054 35 R CA -1.664 54.435 56.100 -0.001 0.000 0.912 35 R CB 1.556 31.851 30.300 -0.009 0.000 1.030 35 R HN -0.224 8.077 8.270 -0.080 -0.079 0.455 36 L N 4.898 126.102 121.223 -0.031 0.000 2.593 36 L HA -0.242 4.041 4.340 -0.095 0.000 0.287 36 L C 0.042 176.844 176.870 -0.114 0.000 1.243 36 L CA 1.209 56.006 54.840 -0.071 0.000 0.890 36 L CB -0.168 41.872 42.059 -0.032 0.000 1.134 36 L HN -0.208 8.019 8.230 -0.006 0.000 0.502 37 L N 4.136 125.224 121.223 -0.226 0.000 2.326 37 L HA 0.007 4.262 4.340 -0.143 0.000 0.278 37 L C 0.114 176.969 176.870 -0.026 0.000 1.092 37 L CA 0.265 54.972 54.840 -0.221 0.000 0.810 37 L CB 0.910 42.616 42.059 -0.589 0.000 1.153 37 L HN -0.588 7.450 8.230 -0.321 0.000 0.439 38 L N -2.704 118.525 121.223 0.012 0.000 4.089 38 L HA -0.279 4.068 4.340 0.011 0.000 0.408 38 L C -1.591 175.283 176.870 0.006 0.000 1.184 38 L CA 0.642 55.506 54.840 0.040 0.000 0.947 38 L CB -2.574 39.568 42.059 0.137 0.000 2.066 38 L HN 0.350 8.577 8.230 -0.005 0.000 0.851 39 V N -3.599 116.300 119.914 -0.025 0.000 2.962 39 V HA 0.693 4.944 4.120 -0.033 -0.150 0.313 39 V C -0.792 175.261 176.094 -0.068 0.000 1.099 39 V CA -3.038 59.241 62.300 -0.036 0.000 0.971 39 V CB 3.093 34.905 31.823 -0.019 0.000 1.028 39 V HN -0.898 7.245 8.190 -0.033 0.027 0.430 40 D N 1.273 121.626 120.400 -0.078 0.000 2.977 40 D HA 0.247 4.843 4.640 -0.074 0.000 0.220 40 D C -1.442 174.808 176.300 -0.082 0.000 1.267 40 D CA -0.931 53.014 54.000 -0.091 0.000 0.884 40 D CB 4.236 44.946 40.800 -0.149 0.000 1.667 40 D HN -0.175 8.154 8.370 -0.068 0.000 0.536 41 T N -0.234 114.280 114.554 -0.066 0.000 2.899 41 T HA 0.324 4.622 4.350 -0.087 0.000 0.284 41 T C -0.186 174.471 174.700 -0.072 0.000 1.004 41 T CA -2.671 59.388 62.100 -0.068 0.000 1.043 41 T CB -0.060 68.783 68.868 -0.041 0.000 1.013 41 T HN 0.032 8.241 8.240 -0.053 0.000 0.518 42 P HA -0.041 4.331 4.420 -0.078 0.000 0.243 42 P C -1.421 175.864 177.300 -0.024 0.000 1.668 42 P CA -1.098 61.958 63.100 -0.072 0.000 0.898 42 P CB -0.763 30.873 31.700 -0.107 0.000 1.637 43 E N -0.554 119.635 120.200 -0.018 0.000 7.423 43 E HA -0.350 3.998 4.350 -0.002 0.000 0.390 43 E C -1.405 175.199 176.600 0.006 0.000 0.628 43 E CA 1.213 57.612 56.400 -0.002 0.000 1.042 43 E CB -0.116 29.587 29.700 0.005 0.000 0.940 43 E HN -0.183 8.050 8.360 -0.027 0.111 0.271 44 T N 0.889 115.447 114.554 0.007 0.000 2.901 44 T HA 0.286 4.646 4.350 0.018 0.000 0.293 44 T C -1.502 173.209 174.700 0.018 0.000 1.084 44 T CA -0.717 61.390 62.100 0.012 0.000 1.008 44 T CB 2.214 71.084 68.868 0.004 0.000 1.170 44 T HN -0.290 7.952 8.240 0.003 0.000 0.509 45 K N -0.971 119.445 120.400 0.027 0.000 2.007 45 K HA 0.165 4.525 4.320 0.067 0.000 0.251 45 K C -1.342 175.291 176.600 0.055 0.000 0.799 45 K CA -1.160 55.170 56.287 0.071 0.000 0.656 45 K CB 1.280 33.844 32.500 0.107 0.000 1.646 45 K HN -0.097 8.165 8.250 0.021 0.000 0.479 46 H N 0.735 119.803 119.070 -0.004 0.000 2.732 46 H HA 0.209 4.764 4.556 -0.002 0.000 0.351 46 H C -0.004 175.321 175.328 -0.006 0.000 1.090 46 H CA -0.925 55.120 56.048 -0.004 0.000 1.431 46 H CB 0.264 30.023 29.762 -0.005 0.000 1.447 46 H HN 0.202 8.729 8.280 0.412 0.000 0.582 47 P HA -0.022 4.412 4.420 0.024 0.000 0.231 47 P C -0.662 176.665 177.300 0.045 0.000 1.168 47 P CA 0.760 63.882 63.100 0.036 0.000 0.779 47 P CB 0.386 32.093 31.700 0.011 0.000 0.844 48 K N -4.238 116.207 120.400 0.075 0.000 2.745 48 K HA 0.117 4.454 4.320 0.028 0.000 0.223 48 K C -0.254 176.365 176.600 0.032 0.000 1.057 48 K CA 0.180 56.495 56.287 0.046 0.000 1.217 48 K CB -1.937 30.594 32.500 0.051 0.000 0.993 48 K HN 0.205 8.483 8.250 0.126 0.048 0.478 49 K N 0.027 120.447 120.400 0.033 0.000 2.498 49 K HA 0.025 4.348 4.320 0.005 0.000 0.207 49 K C -0.140 176.460 176.600 0.000 0.000 1.033 49 K CA -1.151 55.145 56.287 0.015 0.000 1.138 49 K CB -0.347 32.168 32.500 0.026 0.000 0.860 49 K HN -0.398 7.763 8.250 0.041 0.114 0.490 50 G N -0.070 108.728 108.800 -0.003 0.000 2.176 50 G HA2 -0.316 3.636 3.960 -0.013 0.000 0.252 50 G HA3 -0.316 3.635 3.960 -0.014 0.000 0.252 50 G C 0.035 174.921 174.900 -0.023 0.000 1.024 50 G CA 0.621 45.713 45.100 -0.013 0.000 0.755 50 G HN -0.061 8.147 8.290 0.003 0.084 0.507 51 V N -0.640 119.261 119.914 -0.022 0.000 3.036 51 V HA -0.011 4.078 4.120 -0.053 0.000 0.308 51 V C -0.825 175.234 176.094 -0.057 0.000 1.070 51 V CA -0.026 62.249 62.300 -0.043 0.000 1.056 51 V CB 0.965 32.769 31.823 -0.033 0.000 1.084 51 V HN -0.364 7.798 8.190 -0.010 0.022 0.471 52 E N 2.992 123.135 120.200 -0.095 0.000 3.008 52 E HA 0.082 4.386 4.350 -0.076 0.000 0.131 52 E C -1.176 175.318 176.600 -0.178 0.000 0.872 52 E CA 0.014 56.353 56.400 -0.102 0.000 1.451 52 E CB 0.349 30.002 29.700 -0.079 0.000 0.975 52 E HN 0.289 8.576 8.360 -0.122 0.000 0.404 53 K N -0.819 119.417 120.400 -0.273 0.000 3.332 53 K HA 0.172 4.180 4.320 -0.521 0.000 0.254 53 K C -0.691 175.560 176.600 -0.582 0.000 1.304 53 K CA 0.161 56.087 56.287 -0.602 0.000 1.215 53 K CB 0.954 32.941 32.500 -0.855 0.000 2.064 53 K HN -0.179 7.941 8.250 -0.216 0.000 0.423 54 Y N -1.096 119.173 120.300 -0.051 0.000 2.734 54 Y HA 0.276 4.791 4.550 -0.057 0.000 0.278 54 Y C 0.414 176.286 175.900 -0.046 0.000 1.108 54 Y CA -1.733 56.331 58.100 -0.061 0.000 1.211 54 Y CB -0.167 38.237 38.460 -0.094 0.000 1.182 54 Y HN -0.205 7.741 8.280 -0.556 0.000 0.547 55 G N 2.136 110.949 108.800 0.023 0.000 2.770 55 G HA2 -0.170 3.804 3.960 0.023 0.000 0.212 55 G HA3 -0.170 3.788 3.960 -0.004 0.000 0.212 55 G C -0.654 174.263 174.900 0.028 0.000 1.357 55 G CA 0.960 46.070 45.100 0.017 0.000 0.837 55 G HN 0.048 8.239 8.290 -0.048 0.070 0.610 56 P HA 0.146 4.575 4.420 0.015 0.000 0.220 56 P C -1.802 175.525 177.300 0.045 0.000 1.778 56 P CA -0.533 62.580 63.100 0.022 0.000 0.912 56 P CB -1.452 30.254 31.700 0.011 0.000 1.861 57 E N -0.889 119.349 120.200 0.063 0.000 2.905 57 E HA 0.129 4.530 4.350 0.084 0.000 0.197 57 E C 0.755 177.408 176.600 0.088 0.000 1.016 57 E CA 1.371 57.819 56.400 0.080 0.000 1.307 57 E CB 1.657 31.415 29.700 0.096 0.000 1.255 57 E HN -0.154 8.162 8.360 0.061 0.081 0.527 58 A N 0.302 123.155 122.820 0.055 0.000 1.855 58 A HA -0.098 4.243 4.320 0.035 0.000 0.213 58 A C 1.784 179.428 177.584 0.100 0.000 1.195 58 A CA 3.081 55.146 52.037 0.046 0.000 0.610 58 A CB -0.432 18.556 19.000 -0.019 0.000 0.837 58 A HN -0.123 8.059 8.150 0.053 0.000 0.444 59 S N -1.336 114.398 115.700 0.057 0.000 2.402 59 S HA -0.339 4.154 4.470 0.039 0.000 0.229 59 S C 1.594 176.220 174.600 0.043 0.000 1.021 59 S CA 2.783 61.006 58.200 0.038 0.000 0.974 59 S CB -0.496 62.707 63.200 0.005 0.000 0.800 59 S HN 0.145 8.480 8.310 0.040 0.000 0.484 60 A N 0.521 123.376 122.820 0.058 0.000 1.968 60 A HA -0.152 4.173 4.320 0.009 0.000 0.217 60 A C 1.708 179.331 177.584 0.064 0.000 1.169 60 A CA 2.585 54.648 52.037 0.044 0.000 0.638 60 A CB -0.651 18.378 19.000 0.047 0.000 0.812 60 A HN 0.130 8.302 8.150 0.064 0.016 0.446 61 F N -1.658 118.278 119.950 -0.023 0.000 2.407 61 F HA -0.263 4.251 4.527 -0.021 0.000 0.299 61 F C 1.016 176.798 175.800 -0.030 0.000 1.097 61 F CA 2.619 60.604 58.000 -0.025 0.000 1.422 61 F CB 0.443 39.427 39.000 -0.027 0.000 1.067 61 F HN -0.309 8.053 8.300 0.251 0.089 0.539 62 T N 3.040 117.627 114.554 0.055 0.000 2.770 62 T HA -0.292 4.014 4.350 -0.073 0.000 0.258 62 T C 1.398 176.020 174.700 -0.130 0.000 1.039 62 T CA 4.470 66.549 62.100 -0.035 0.000 1.143 62 T CB -0.554 68.346 68.868 0.052 0.000 0.866 62 T HN -0.249 7.941 8.240 0.148 0.138 0.428 63 K N 0.286 120.636 120.400 -0.083 0.000 2.217 63 K HA -0.247 4.025 4.320 -0.080 0.000 0.202 63 K C 2.197 178.725 176.600 -0.120 0.000 1.051 63 K CA 2.684 58.920 56.287 -0.085 0.000 0.952 63 K CB 0.029 32.498 32.500 -0.052 0.000 0.736 63 K HN -0.508 7.717 8.250 -0.042 0.000 0.453 64 K N -1.673 118.634 120.400 -0.156 0.000 2.044 64 K HA -0.145 4.105 4.320 -0.116 0.000 0.204 64 K C 2.008 178.459 176.600 -0.249 0.000 1.049 64 K CA 2.279 58.465 56.287 -0.170 0.000 0.945 64 K CB -0.404 32.008 32.500 -0.147 0.000 0.724 64 K HN -0.253 7.880 8.250 -0.150 0.027 0.440 65 M N -0.147 119.193 119.600 -0.434 0.000 2.229 65 M HA -0.191 4.070 4.480 -0.364 0.000 0.264 65 M C 1.815 177.963 176.300 -0.254 0.000 1.063 65 M CA 3.546 58.575 55.300 -0.451 0.000 1.114 65 M CB 0.157 32.267 32.600 -0.817 0.000 1.387 65 M HN -0.446 7.402 8.290 -0.556 0.109 0.420 66 V N -3.650 116.137 119.914 -0.211 0.000 2.871 66 V HA -0.197 3.852 4.120 -0.118 0.000 0.256 66 V C 1.009 177.042 176.094 -0.101 0.000 1.082 66 V CA 2.768 64.989 62.300 -0.131 0.000 1.105 66 V CB -0.798 30.959 31.823 -0.110 0.000 0.713 66 V HN -0.340 7.690 8.190 -0.237 0.017 0.473 67 E N -1.573 118.564 120.200 -0.105 0.000 2.076 67 E HA -0.176 4.137 4.350 -0.062 0.000 0.190 67 E C 1.315 177.875 176.600 -0.068 0.000 0.979 67 E CA 2.034 58.390 56.400 -0.075 0.000 0.807 67 E CB 0.292 29.950 29.700 -0.069 0.000 0.761 67 E HN -0.586 7.559 8.360 -0.130 0.137 0.454 68 N N -2.267 116.383 118.700 -0.083 0.000 2.148 68 N HA -0.125 4.585 4.740 -0.051 0.000 0.186 68 N C 0.292 175.768 175.510 -0.057 0.000 1.031 68 N CA 1.021 54.031 53.050 -0.066 0.000 0.848 68 N CB 0.417 38.860 38.487 -0.074 0.000 1.005 68 N HN -0.425 7.890 8.380 -0.109 0.000 0.427 69 A N 0.686 123.463 122.820 -0.071 0.000 2.519 69 A HA -0.270 4.240 4.320 -0.039 -0.213 0.275 69 A C 0.108 177.671 177.584 -0.034 0.000 1.082 69 A CA 0.892 52.899 52.037 -0.049 0.000 0.841 69 A CB -0.399 18.567 19.000 -0.057 0.000 0.984 69 A HN -0.484 7.608 8.150 -0.098 0.000 0.531 70 K N 1.269 121.656 120.400 -0.023 0.000 2.504 70 K HA -0.184 4.124 4.320 -0.020 0.000 0.195 70 K C 0.206 176.801 176.600 -0.009 0.000 1.036 70 K CA 1.097 57.374 56.287 -0.016 0.000 0.984 70 K CB 0.134 32.627 32.500 -0.012 0.000 0.788 70 K HN 0.280 8.517 8.250 -0.021 0.000 0.488 71 K N -0.729 119.668 120.400 -0.004 0.000 2.621 71 K HA 0.271 4.594 4.320 0.006 0.000 0.233 71 K C -2.173 174.435 176.600 0.014 0.000 0.972 71 K CA -1.050 55.241 56.287 0.007 0.000 0.988 71 K CB 1.044 33.552 32.500 0.014 0.000 1.187 71 K HN -0.651 7.514 8.250 -0.008 0.080 0.471 72 I N 5.984 126.558 120.570 0.007 0.000 2.297 72 I HA 0.078 4.383 4.170 0.021 -0.122 0.291 72 I C -0.971 175.167 176.117 0.035 0.000 1.033 72 I CA -0.461 60.844 61.300 0.009 0.000 1.253 72 I CB 0.553 38.535 38.000 -0.030 0.000 1.396 72 I HN 0.460 8.670 8.210 -0.000 0.000 0.476 73 E N 8.029 128.279 120.200 0.083 0.000 2.227 73 E HA 0.365 4.860 4.350 0.073 -0.101 0.268 73 E C -1.275 175.409 176.600 0.140 0.000 0.990 73 E CA -0.818 55.637 56.400 0.092 0.000 0.856 73 E CB 3.221 32.955 29.700 0.057 0.000 1.159 73 E HN -0.075 8.355 8.360 0.116 0.000 0.401 74 V N -4.541 115.447 119.914 0.123 0.000 2.876 74 V HA 0.784 5.169 4.120 0.191 -0.151 0.312 74 V C -1.792 174.388 176.094 0.145 0.000 1.085 74 V CA -3.138 59.241 62.300 0.132 0.000 0.945 74 V CB 3.681 35.542 31.823 0.065 0.000 1.017 74 V HN 0.374 8.635 8.190 0.118 0.000 0.428 75 E N 2.785 123.073 120.200 0.145 0.000 2.316 75 E HA 0.377 4.852 4.350 0.209 0.000 0.254 75 E C -1.764 174.946 176.600 0.183 0.000 0.902 75 E CA -1.455 55.062 56.400 0.195 0.000 0.801 75 E CB 3.477 33.278 29.700 0.168 0.000 1.270 75 E HN -0.241 8.205 8.360 0.144 0.000 0.414 76 F N 4.355 124.387 119.950 0.136 0.000 2.389 76 F HA 0.048 4.620 4.527 0.074 0.000 0.337 76 F C 0.663 176.547 175.800 0.141 0.000 1.112 76 F CA 1.179 59.234 58.000 0.091 0.000 1.192 76 F CB 1.035 40.035 39.000 -0.001 0.000 1.185 76 F HN 0.310 8.960 8.300 0.582 0.000 0.552 77 D N 0.540 121.125 120.400 0.308 0.000 2.414 77 D HA -0.030 4.788 4.640 0.295 0.000 0.259 77 D C 0.788 177.188 176.300 0.166 0.000 1.269 77 D CA 0.852 55.015 54.000 0.272 0.000 1.028 77 D CB 2.339 43.303 40.800 0.273 0.000 1.093 77 D HN 0.275 8.777 8.370 0.220 0.000 0.545 78 K N -0.253 120.213 120.400 0.110 0.000 2.228 78 K HA -0.061 4.291 4.320 0.054 0.000 0.202 78 K C 1.162 177.798 176.600 0.061 0.000 1.051 78 K CA 1.032 57.358 56.287 0.065 0.000 0.960 78 K CB 0.087 32.611 32.500 0.040 0.000 0.743 78 K HN 0.299 8.614 8.250 0.108 0.000 0.458 79 G N 0.709 109.553 108.800 0.074 0.000 2.529 79 G HA2 -0.127 3.860 3.960 0.045 0.000 0.277 79 G HA3 -0.127 3.961 3.960 0.066 -0.089 0.277 79 G C -0.716 174.217 174.900 0.054 0.000 1.383 79 G CA -0.668 44.468 45.100 0.059 0.000 1.050 79 G HN -0.644 7.806 8.290 0.091 -0.106 0.526 80 Q N -1.912 117.910 119.800 0.038 0.000 2.523 80 Q HA -0.194 4.152 4.340 0.011 0.000 0.283 80 Q C 0.327 176.357 176.000 0.050 0.000 1.140 80 Q CA 1.809 57.625 55.803 0.023 0.000 0.981 80 Q CB 0.666 29.407 28.738 0.005 0.000 1.310 80 Q HN 0.062 8.352 8.270 0.034 0.000 0.483 81 R N -3.991 116.528 120.500 0.031 0.000 2.191 81 R HA 0.047 4.537 4.340 0.251 0.000 0.196 81 R C -0.051 176.291 176.300 0.070 0.000 0.991 81 R CA 1.175 57.333 56.100 0.096 0.000 1.075 81 R CB 1.830 32.068 30.300 -0.103 0.000 1.040 81 R HN 0.287 8.554 8.270 -0.006 0.000 0.526 82 T N -4.690 109.855 114.554 -0.015 0.000 2.912 82 T HA 0.691 5.179 4.350 -0.057 -0.172 0.288 82 T C -0.514 174.158 174.700 -0.048 0.000 1.030 82 T CA -1.998 60.073 62.100 -0.047 0.000 1.020 82 T CB 2.110 70.937 68.868 -0.068 0.000 1.056 82 T HN -0.728 7.629 8.240 -0.029 -0.135 0.480 83 D N 0.896 121.264 120.400 -0.053 0.000 2.475 83 D HA 0.053 4.652 4.640 -0.067 0.000 0.286 83 D C 1.164 177.388 176.300 -0.125 0.000 1.205 83 D CA -1.578 52.380 54.000 -0.070 0.000 1.092 83 D CB 1.713 42.492 40.800 -0.034 0.000 1.147 83 D HN -0.078 8.260 8.370 -0.054 0.000 0.575 84 K N -1.022 119.229 120.400 -0.249 0.000 2.137 84 K HA -0.135 4.053 4.320 -0.220 0.000 0.202 84 K C 0.820 177.217 176.600 -0.338 0.000 1.052 84 K CA 1.671 57.747 56.287 -0.352 0.000 0.961 84 K CB -0.001 32.169 32.500 -0.548 0.000 0.741 84 K HN 0.320 8.402 8.250 -0.281 0.000 0.452 85 Y N -2.012 118.279 120.300 -0.014 0.000 2.529 85 Y HA -0.045 4.501 4.550 -0.006 0.000 0.290 85 Y C 0.258 176.148 175.900 -0.017 0.000 1.177 85 Y CA -0.942 57.151 58.100 -0.011 0.000 1.305 85 Y CB -0.485 37.971 38.460 -0.006 0.000 1.047 85 Y HN -0.482 7.545 8.280 -0.421 0.000 0.522 86 G N -2.838 105.994 108.800 0.053 0.000 2.136 86 G HA2 -0.344 3.605 3.960 -0.018 0.000 0.242 86 G HA3 -0.344 3.636 3.960 0.033 0.000 0.242 86 G C -0.791 174.102 174.900 -0.012 0.000 0.989 86 G CA -0.205 44.904 45.100 0.015 0.000 0.682 86 G HN -0.426 7.657 8.290 -0.013 0.199 0.522 87 R N -2.134 118.371 120.500 0.008 0.000 2.543 87 R HA 0.029 4.338 4.340 -0.052 0.000 0.277 87 R C -0.333 175.853 176.300 -0.190 0.000 1.074 87 R CA -0.714 55.356 56.100 -0.050 0.000 1.076 87 R CB 0.708 31.023 30.300 0.026 0.000 0.993 87 R HN -0.338 7.928 8.270 0.058 0.039 0.459 88 G N 1.031 109.583 108.800 -0.413 0.000 2.365 88 G HA2 0.204 3.888 3.960 -0.460 0.000 0.293 88 G HA3 0.204 3.238 3.960 -1.641 -0.058 0.293 88 G C -1.119 173.553 174.900 -0.379 0.000 1.128 88 G CA -0.846 43.833 45.100 -0.702 0.000 0.971 88 G HN 0.240 8.269 8.290 -0.377 0.035 0.422 89 L N 7.196 128.292 121.223 -0.212 0.000 2.282 89 L HA 0.233 4.590 4.340 -0.216 -0.147 0.287 89 L C -1.316 175.329 176.870 -0.375 0.000 1.075 89 L CA -0.273 54.441 54.840 -0.210 0.000 0.839 89 L CB -1.077 40.927 42.059 -0.092 0.000 1.219 89 L HN -0.207 7.962 8.230 -0.103 0.000 0.434 90 A N 2.514 124.998 122.820 -0.561 0.000 2.483 90 A HA 0.238 4.039 4.320 -0.866 0.000 0.306 90 A C -2.732 174.359 177.584 -0.823 0.000 1.137 90 A CA -0.402 51.150 52.037 -0.808 0.000 0.626 90 A CB 2.609 20.928 19.000 -1.134 0.000 1.352 90 A HN -0.543 7.343 8.150 -0.440 0.000 0.508 91 Y N -3.881 116.370 120.300 -0.083 0.000 2.364 91 Y HA 0.234 4.726 4.550 -0.097 0.000 0.340 91 Y C -1.317 174.572 175.900 -0.018 0.000 0.975 91 Y CA -1.219 56.845 58.100 -0.059 0.000 1.089 91 Y CB 2.251 40.679 38.460 -0.053 0.000 1.192 91 Y HN -0.440 7.808 8.280 -0.052 0.000 0.454 92 I N -0.155 120.410 120.570 -0.008 0.000 2.834 92 I HA 0.201 4.562 4.170 0.121 -0.118 0.305 92 I C -0.415 175.613 176.117 -0.148 0.000 1.008 92 I CA -2.608 58.698 61.300 0.010 0.000 1.273 92 I CB 1.139 39.108 38.000 -0.051 0.000 1.432 92 I HN -0.171 8.197 8.210 -0.054 -0.190 0.557 93 Y N 0.788 121.077 120.300 -0.018 0.000 2.609 93 Y HA 0.278 4.961 4.550 -0.012 -0.140 0.350 93 Y C -1.402 174.485 175.900 -0.020 0.000 1.050 93 Y CA -1.584 56.508 58.100 -0.014 0.000 1.290 93 Y CB 1.077 39.532 38.460 -0.009 0.000 1.094 93 Y HN 0.199 8.605 8.280 0.209 0.000 0.583 94 A N 2.833 125.675 122.820 0.035 0.000 2.362 94 A HA 0.093 4.421 4.320 0.013 0.000 0.276 94 A C -0.264 177.337 177.584 0.028 0.000 1.153 94 A CA -0.376 51.666 52.037 0.008 0.000 0.813 94 A CB 0.490 19.457 19.000 -0.056 0.000 1.081 94 A HN 0.137 8.268 8.150 -0.031 0.000 0.507 95 D N 2.920 123.337 120.400 0.029 0.000 2.911 95 D HA -0.391 4.263 4.640 0.024 0.000 0.227 95 D C -0.002 176.332 176.300 0.057 0.000 1.164 95 D CA 1.637 55.655 54.000 0.030 0.000 0.782 95 D CB -1.479 39.329 40.800 0.013 0.000 1.094 95 D HN 0.287 8.670 8.370 0.022 0.000 0.425 96 G N -5.355 103.504 108.800 0.098 0.000 2.182 96 G HA2 -0.406 3.658 3.960 0.173 0.000 0.248 96 G HA3 -0.406 3.608 3.960 0.091 0.000 0.248 96 G C -0.977 174.028 174.900 0.176 0.000 1.042 96 G CA 0.444 45.627 45.100 0.139 0.000 0.775 96 G HN -0.366 7.960 8.290 0.108 0.029 0.501 97 K N -0.716 119.771 120.400 0.145 0.000 2.507 97 K HA 0.170 4.533 4.320 0.071 0.000 0.252 97 K C -1.153 175.360 176.600 -0.146 0.000 0.943 97 K CA -2.109 54.205 56.287 0.046 0.000 0.808 97 K CB 2.470 34.986 32.500 0.027 0.000 1.142 97 K HN -0.384 7.818 8.250 0.131 0.126 0.426 98 M N 7.586 126.963 119.600 -0.371 0.000 2.802 98 M HA -0.189 3.620 4.480 -1.535 -0.250 0.335 98 M C 1.235 177.327 176.300 -0.347 0.000 1.744 98 M CA 1.484 56.306 55.300 -0.797 0.000 1.363 98 M CB -0.313 31.880 32.600 -0.678 0.000 1.965 98 M HN 0.654 8.826 8.290 -0.197 0.000 0.460 99 V N 7.296 127.052 119.914 -0.263 0.000 2.317 99 V HA -0.562 3.578 4.120 0.034 0.000 0.251 99 V C 1.365 177.448 176.094 -0.019 0.000 1.065 99 V CA 3.984 66.251 62.300 -0.056 0.000 1.049 99 V CB -0.598 31.196 31.823 -0.049 0.000 0.651 99 V HN 0.216 8.097 8.190 -0.347 0.100 0.450 100 N N -1.820 116.832 118.700 -0.080 0.000 2.069 100 N HA -0.422 4.316 4.740 -0.003 0.000 0.191 100 N C 1.673 177.157 175.510 -0.044 0.000 1.031 100 N CA 3.378 56.409 53.050 -0.030 0.000 0.852 100 N CB -0.815 37.680 38.487 0.013 0.000 1.018 100 N HN 0.015 8.301 8.380 -0.150 0.005 0.423 101 E N 0.271 120.416 120.200 -0.092 0.000 2.209 101 E HA -0.362 3.954 4.350 -0.056 0.000 0.196 101 E C 1.262 177.826 176.600 -0.059 0.000 0.993 101 E CA 2.886 59.239 56.400 -0.078 0.000 0.819 101 E CB -0.532 29.099 29.700 -0.114 0.000 0.745 101 E HN -0.634 7.561 8.360 -0.159 0.070 0.477 102 A N -0.916 121.878 122.820 -0.043 0.000 1.930 102 A HA -0.170 4.109 4.320 -0.068 0.000 0.215 102 A C 1.997 179.477 177.584 -0.173 0.000 1.176 102 A CA 2.892 54.896 52.037 -0.055 0.000 0.632 102 A CB -0.319 18.743 19.000 0.104 0.000 0.819 102 A HN -0.353 7.629 8.150 -0.034 0.147 0.445 103 L N -2.722 118.435 121.223 -0.110 0.000 2.395 103 L HA -0.223 3.921 4.340 -0.327 0.000 0.218 103 L C 1.800 178.598 176.870 -0.121 0.000 1.130 103 L CA 2.665 57.406 54.840 -0.164 0.000 0.826 103 L CB 0.065 42.096 42.059 -0.046 0.000 0.941 103 L HN -0.299 7.821 8.230 -0.024 0.095 0.451 104 V N -1.579 118.294 119.914 -0.068 0.000 2.685 104 V HA -0.277 3.840 4.120 -0.005 0.000 0.244 104 V C 1.963 178.058 176.094 0.001 0.000 1.054 104 V CA 2.828 65.118 62.300 -0.017 0.000 1.076 104 V CB -0.419 31.404 31.823 0.001 0.000 0.725 104 V HN 0.082 8.096 8.190 -0.062 0.138 0.467 105 R N -0.657 119.821 120.500 -0.035 0.000 2.153 105 R HA -0.168 4.331 4.340 0.004 -0.157 0.218 105 R C 0.537 176.814 176.300 -0.040 0.000 1.072 105 R CA 2.118 58.203 56.100 -0.025 0.000 0.990 105 R CB 0.238 30.514 30.300 -0.040 0.000 0.889 105 R HN -0.610 7.626 8.270 -0.058 0.000 0.452 106 Q N -2.832 116.901 119.800 -0.112 0.000 2.225 106 Q HA 0.019 4.294 4.340 -0.108 0.000 0.222 106 Q C -0.208 175.699 176.000 -0.155 0.000 0.887 106 Q CA -0.552 55.157 55.803 -0.157 0.000 0.958 106 Q CB -0.130 28.425 28.738 -0.304 0.000 1.058 106 Q HN -0.718 7.442 8.270 -0.145 0.022 0.459 107 G N -1.989 106.774 108.800 -0.061 0.000 2.416 107 G HA2 -0.367 3.593 3.960 0.001 0.000 0.301 107 G HA3 -0.367 3.626 3.960 -0.201 -0.154 0.301 107 G C -0.357 174.320 174.900 -0.372 0.000 0.985 107 G CA 1.297 46.297 45.100 -0.165 0.000 0.934 107 G HN -0.413 7.779 8.290 0.023 0.111 0.513 108 L N -3.353 117.703 121.223 -0.279 0.000 2.700 108 L HA 0.070 4.201 4.340 -0.349 0.000 0.234 108 L C -1.642 175.091 176.870 -0.228 0.000 1.156 108 L CA -0.583 54.084 54.840 -0.288 0.000 0.946 108 L CB -0.521 41.372 42.059 -0.277 0.000 1.216 108 L HN -0.375 7.716 8.230 -0.207 0.016 0.493 109 A N -3.760 118.929 122.820 -0.218 0.000 2.799 109 A HA 0.341 4.611 4.320 -0.175 -0.054 0.308 109 A C -2.523 174.998 177.584 -0.105 0.000 1.108 109 A CA -0.533 51.412 52.037 -0.153 0.000 0.600 109 A CB 1.964 20.911 19.000 -0.089 0.000 1.452 109 A HN -0.906 7.032 8.150 -0.228 0.075 0.617 110 K N -2.420 117.948 120.400 -0.054 0.000 2.527 110 K HA 0.291 4.696 4.320 0.141 0.000 0.260 110 K C -2.081 174.510 176.600 -0.016 0.000 0.937 110 K CA -1.007 55.296 56.287 0.026 0.000 0.826 110 K CB 4.153 36.657 32.500 0.008 0.000 1.359 110 K HN -0.050 8.234 8.250 -0.070 -0.075 0.434 111 V N 2.835 122.755 119.914 0.010 0.000 2.400 111 V HA -0.076 4.276 4.120 -0.016 -0.242 0.263 111 V C 0.690 176.713 176.094 -0.119 0.000 1.026 111 V CA -0.737 61.546 62.300 -0.028 0.000 1.077 111 V CB -1.534 30.287 31.823 -0.004 0.000 1.054 111 V HN 0.322 8.551 8.190 0.065 0.000 0.477 112 A N 7.082 129.807 122.820 -0.159 0.000 2.536 112 A HA -0.169 3.824 4.320 -0.546 0.000 0.234 112 A C -0.349 177.059 177.584 -0.293 0.000 1.076 112 A CA 0.630 52.471 52.037 -0.327 0.000 0.769 112 A CB 0.700 19.587 19.000 -0.188 0.000 1.020 112 A HN -0.463 7.594 8.150 -0.100 0.033 0.508 113 Y N -0.799 119.469 120.300 -0.054 0.000 2.805 113 Y HA -0.270 4.168 4.550 -0.185 0.000 0.331 113 Y C 0.088 175.816 175.900 -0.287 0.000 1.241 113 Y CA 0.787 58.768 58.100 -0.199 0.000 1.546 113 Y CB -0.918 37.399 38.460 -0.238 0.000 1.248 113 Y HN 0.183 7.705 8.280 -1.262 0.000 0.559 114 V N 4.373 124.185 119.914 -0.170 0.000 2.498 114 V HA -0.051 4.049 4.120 -0.033 0.000 0.279 114 V C -0.347 175.568 176.094 -0.298 0.000 1.048 114 V CA 0.302 62.522 62.300 -0.134 0.000 0.967 114 V CB 0.340 32.133 31.823 -0.050 0.000 0.988 114 V HN 0.005 8.120 8.190 -0.124 0.000 0.473 115 Y N 6.840 127.191 120.300 0.085 0.000 2.363 115 Y HA 0.131 4.715 4.550 0.058 0.000 0.325 115 Y C -0.898 175.031 175.900 0.049 0.000 0.984 115 Y CA -1.646 56.492 58.100 0.063 0.000 1.248 115 Y CB 1.803 40.299 38.460 0.060 0.000 1.116 115 Y HN 0.217 8.578 8.280 0.135 0.000 0.470 116 K N 5.816 126.338 120.400 0.203 0.000 2.505 116 K HA -0.099 4.336 4.320 0.101 -0.055 0.272 116 K C -1.512 175.157 176.600 0.115 0.000 0.963 116 K CA 0.178 56.540 56.287 0.124 0.000 0.932 116 K CB -0.762 31.794 32.500 0.093 0.000 0.924 116 K HN 0.366 8.736 8.250 0.200 0.000 0.520 117 P HA -0.004 4.451 4.420 0.059 0.000 0.249 117 P C -1.124 176.218 177.300 0.071 0.000 1.229 117 P CA -0.067 63.071 63.100 0.064 0.000 0.788 117 P CB 0.199 31.926 31.700 0.046 0.000 1.072 118 N N 2.227 120.984 118.700 0.096 0.000 2.394 118 N HA -0.285 4.688 4.740 0.115 -0.164 0.288 118 N C -1.161 174.412 175.510 0.105 0.000 1.272 118 N CA 1.009 54.128 53.050 0.116 0.000 1.004 118 N CB -1.157 37.411 38.487 0.135 0.000 1.393 118 N HN -0.575 7.784 8.380 0.106 0.085 0.488 119 N N 2.404 121.144 118.700 0.067 0.000 2.595 119 N HA 0.190 4.963 4.740 0.055 0.000 0.291 119 N C -0.328 175.164 175.510 -0.030 0.000 1.706 119 N CA -0.123 52.948 53.050 0.034 0.000 0.867 119 N CB 1.786 40.287 38.487 0.023 0.000 1.414 119 N HN -0.155 8.256 8.380 0.051 0.000 0.492 120 T N 1.720 116.224 114.554 -0.082 0.000 2.818 120 T HA 0.030 4.250 4.350 -0.217 0.000 0.246 120 T C 0.422 174.878 174.700 -0.407 0.000 1.036 120 T CA 2.794 64.715 62.100 -0.297 0.000 1.160 120 T CB 0.508 69.094 68.868 -0.470 0.000 0.869 120 T HN 0.193 8.431 8.240 -0.003 0.000 0.419 121 H N 0.330 119.324 119.070 -0.127 0.000 2.704 121 H HA 0.245 4.728 4.556 -0.123 0.000 0.315 121 H C -0.089 175.201 175.328 -0.063 0.000 1.117 121 H CA -1.071 54.881 56.048 -0.160 0.000 1.129 121 H CB -0.403 29.131 29.762 -0.379 0.000 1.439 121 H HN 0.224 8.290 8.280 -0.356 0.000 0.528 122 E N 1.145 121.361 120.200 0.027 0.000 2.030 122 E HA -0.234 4.154 4.350 0.064 0.000 0.189 122 E C 1.363 177.974 176.600 0.018 0.000 0.974 122 E CA 3.052 59.474 56.400 0.037 0.000 0.807 122 E CB -0.097 29.617 29.700 0.023 0.000 0.771 122 E HN -0.550 7.691 8.360 -0.027 0.102 0.451 123 Q N -0.881 118.920 119.800 0.001 0.000 2.152 123 Q HA -0.336 4.000 4.340 -0.008 0.000 0.206 123 Q C 2.555 178.555 176.000 0.001 0.000 0.985 123 Q CA 3.054 58.854 55.803 -0.004 0.000 0.863 123 Q CB -0.707 28.025 28.738 -0.011 0.000 0.904 123 Q HN 0.317 8.582 8.270 -0.009 0.000 0.422 124 L N -1.102 120.129 121.223 0.013 0.000 2.012 124 L HA -0.296 4.049 4.340 0.007 0.000 0.210 124 L C 1.307 178.180 176.870 0.006 0.000 1.073 124 L CA 3.506 58.355 54.840 0.016 0.000 0.748 124 L CB -0.215 41.868 42.059 0.041 0.000 0.891 124 L HN -0.106 8.125 8.230 0.018 0.009 0.431 125 L N -3.682 117.550 121.223 0.016 0.000 2.275 125 L HA -0.407 3.935 4.340 0.004 0.000 0.215 125 L C 2.610 179.479 176.870 -0.002 0.000 1.119 125 L CA 2.558 57.404 54.840 0.011 0.000 0.790 125 L CB -0.892 41.186 42.059 0.032 0.000 0.919 125 L HN -0.880 7.296 8.230 0.031 0.073 0.443 126 R N -0.921 119.575 120.500 -0.008 0.000 2.092 126 R HA -0.335 3.988 4.340 -0.029 0.000 0.231 126 R C 2.413 178.690 176.300 -0.039 0.000 1.119 126 R CA 3.690 59.775 56.100 -0.025 0.000 0.970 126 R CB -0.253 30.033 30.300 -0.023 0.000 0.864 126 R HN -0.100 8.011 8.270 -0.001 0.158 0.440 127 K N -0.537 119.845 120.400 -0.031 0.000 2.062 127 K HA -0.225 4.067 4.320 -0.047 0.000 0.205 127 K C 2.396 178.970 176.600 -0.043 0.000 1.051 127 K CA 3.349 59.613 56.287 -0.038 0.000 0.941 127 K CB -0.335 32.149 32.500 -0.026 0.000 0.719 127 K HN -0.495 7.743 8.250 -0.020 0.000 0.440 128 S N -0.651 115.031 115.700 -0.030 0.000 2.423 128 S HA -0.283 4.171 4.470 -0.027 0.000 0.231 128 S C 1.788 176.373 174.600 -0.025 0.000 1.014 128 S CA 3.850 62.036 58.200 -0.024 0.000 0.965 128 S CB -0.153 63.038 63.200 -0.015 0.000 0.785 128 S HN -0.421 7.876 8.310 -0.022 0.000 0.495 129 E N 1.894 122.073 120.200 -0.035 0.000 2.107 129 E HA -0.210 4.157 4.350 0.028 0.000 0.191 129 E C 1.536 178.012 176.600 -0.207 0.000 0.982 129 E CA 2.758 59.123 56.400 -0.058 0.000 0.809 129 E CB 0.165 29.839 29.700 -0.044 0.000 0.756 129 E HN -0.400 7.829 8.360 -0.033 0.112 0.459 130 A N -0.119 122.598 122.820 -0.172 0.000 1.854 130 A HA -0.234 3.910 4.320 -0.293 0.000 0.214 130 A C 2.208 179.671 177.584 -0.201 0.000 1.192 130 A CA 3.141 55.051 52.037 -0.213 0.000 0.611 130 A CB -0.827 18.090 19.000 -0.138 0.000 0.832 130 A HN -0.423 7.570 8.150 -0.115 0.087 0.442 131 Q N -1.421 118.304 119.800 -0.125 0.000 2.152 131 Q HA -0.426 3.863 4.340 -0.086 0.000 0.206 131 Q C 2.440 178.385 176.000 -0.091 0.000 0.985 131 Q CA 3.057 58.806 55.803 -0.090 0.000 0.863 131 Q CB -0.006 28.701 28.738 -0.052 0.000 0.904 131 Q HN -0.223 7.987 8.270 -0.100 0.000 0.422 132 A N -1.053 121.713 122.820 -0.089 0.000 1.902 132 A HA -0.256 4.119 4.320 0.093 0.000 0.217 132 A C 1.753 179.232 177.584 -0.176 0.000 1.181 132 A CA 2.875 54.927 52.037 0.025 0.000 0.623 132 A CB -0.523 18.625 19.000 0.248 0.000 0.818 132 A HN -0.471 7.614 8.150 -0.092 0.010 0.443 133 K N -4.058 115.910 120.400 -0.719 0.000 2.283 133 K HA -0.261 3.438 4.320 -1.034 0.000 0.202 133 K C 1.277 177.703 176.600 -0.290 0.000 1.048 133 K CA 2.788 58.559 56.287 -0.861 0.000 0.948 133 K CB -0.102 31.796 32.500 -1.002 0.000 0.742 133 K HN -0.559 7.219 8.250 -0.659 0.077 0.458 134 K N -3.831 116.450 120.400 -0.197 0.000 2.361 134 K HA -0.156 4.108 4.320 -0.094 0.000 0.196 134 K C 0.730 177.308 176.600 -0.036 0.000 1.039 134 K CA 1.774 58.002 56.287 -0.098 0.000 1.001 134 K CB 0.249 32.696 32.500 -0.089 0.000 0.795 134 K HN -0.436 7.521 8.250 -0.220 0.160 0.495 135 E N -3.003 117.192 120.200 -0.009 0.000 2.472 135 E HA -0.056 4.303 4.350 0.016 0.000 0.196 135 E C -0.681 175.962 176.600 0.073 0.000 1.033 135 E CA -0.223 56.194 56.400 0.029 0.000 0.886 135 E CB 0.731 30.449 29.700 0.030 0.000 0.944 135 E HN -0.663 7.525 8.360 -0.024 0.157 0.492 136 K N -4.462 116.016 120.400 0.129 0.000 3.239 136 K HA -0.439 4.134 4.320 0.321 -0.060 0.270 136 K C -1.200 175.493 176.600 0.155 0.000 1.049 136 K CA 0.438 56.842 56.287 0.194 0.000 0.769 136 K CB -3.132 29.437 32.500 0.116 0.000 1.305 136 K HN -0.377 7.785 8.250 0.106 0.151 0.469 137 L N -0.479 120.859 121.223 0.192 0.000 2.319 137 L HA -0.020 4.331 4.340 0.018 0.000 0.280 137 L C 0.547 177.307 176.870 -0.183 0.000 1.099 137 L CA 0.087 54.946 54.840 0.032 0.000 0.828 137 L CB 0.571 42.662 42.059 0.054 0.000 1.150 137 L HN -0.760 7.685 8.230 0.359 0.000 0.442 138 N N 1.579 120.152 118.700 -0.212 0.000 1.938 138 N HA -0.534 4.085 4.740 -0.202 0.000 0.149 138 N C 1.208 176.161 175.510 -0.930 0.000 0.379 138 N CA 3.707 56.392 53.050 -0.607 0.000 1.362 138 N CB -1.665 36.349 38.487 -0.788 0.000 1.333 138 N HN 0.432 8.768 8.380 -0.075 0.000 0.412 139 I N 0.357 120.238 120.570 -1.150 0.000 2.127 139 I HA -0.418 3.274 4.170 -0.796 0.000 0.241 139 I C 2.275 178.032 176.117 -0.599 0.000 1.075 139 I CA 3.362 64.062 61.300 -1.000 0.000 1.334 139 I CB -0.183 36.999 38.000 -1.364 0.000 1.040 139 I HN -0.390 7.153 8.210 -1.112 0.000 0.405 140 W N -3.562 117.651 121.300 -0.145 0.000 2.699 140 W HA -0.185 4.445 4.660 -0.050 0.000 0.249 140 W C 2.055 178.553 176.519 -0.034 0.000 1.280 140 W CA 0.475 57.778 57.345 -0.070 0.000 1.345 140 W CB -0.805 28.612 29.460 -0.071 0.000 1.128 140 W HN -0.004 7.487 8.180 -1.149 0.000 0.642 141 S N 0.565 116.318 115.700 0.089 0.000 2.447 141 S HA -0.216 4.379 4.470 0.113 -0.057 0.233 141 S C 1.876 176.550 174.600 0.122 0.000 1.006 141 S CA 2.374 60.639 58.200 0.108 0.000 0.957 141 S CB -0.516 62.749 63.200 0.108 0.000 0.773 141 S HN -0.333 7.657 8.310 -0.072 0.277 0.507 142 E N -0.009 120.269 120.200 0.129 0.000 2.427 142 E HA -0.092 4.319 4.350 0.103 0.000 0.196 142 E C 0.548 177.210 176.600 0.104 0.000 1.028 142 E CA 1.509 57.977 56.400 0.114 0.000 0.864 142 E CB -0.545 29.225 29.700 0.116 0.000 0.813 142 E HN -0.718 7.671 8.360 0.105 0.035 0.514 143 D N -1.521 118.957 120.400 0.129 0.000 2.265 143 D HA -0.201 4.506 4.640 0.112 0.000 0.208 143 D C -0.300 176.045 176.300 0.075 0.000 0.977 143 D CA 0.889 54.958 54.000 0.114 0.000 0.871 143 D CB 0.298 41.177 40.800 0.132 0.000 0.925 143 D HN -0.577 7.699 8.370 0.157 0.189 0.485 144 N N -2.619 116.122 118.700 0.070 0.000 6.799 144 N HA -0.393 4.376 4.740 0.047 0.000 0.418 144 N C -1.489 174.045 175.510 0.040 0.000 0.942 144 N CA 1.595 54.674 53.050 0.049 0.000 1.476 144 N CB -0.475 38.037 38.487 0.041 0.000 0.802 144 N HN -0.644 7.733 8.380 0.081 0.051 0.350 145 A N 0.394 123.232 122.820 0.030 0.000 2.650 145 A HA -0.002 4.331 4.320 0.022 0.000 0.320 145 A C -0.978 176.617 177.584 0.018 0.000 1.466 145 A CA -0.100 51.950 52.037 0.022 0.000 1.099 145 A CB -0.261 18.749 19.000 0.017 0.000 1.136 145 A HN 0.140 8.307 8.150 0.028 0.000 0.532 146 D N 2.492 122.903 120.400 0.018 0.000 2.440 146 D HA 0.181 4.828 4.640 0.012 0.000 0.252 146 D C -1.003 175.302 176.300 0.007 0.000 1.180 146 D CA -0.060 53.948 54.000 0.013 0.000 0.894 146 D CB 0.611 41.421 40.800 0.018 0.000 1.111 146 D HN -0.035 8.346 8.370 0.019 0.000 0.544 147 S N 3.172 118.874 115.700 0.004 0.000 2.578 147 S HA 0.081 4.550 4.470 -0.002 0.000 0.272 147 S C -1.344 173.255 174.600 -0.001 0.000 1.145 147 S CA 0.405 58.604 58.200 -0.001 0.000 0.835 147 S CB 0.956 64.154 63.200 -0.003 0.000 1.104 147 S HN -0.085 8.228 8.310 0.005 0.000 0.458 148 G N 3.075 111.874 108.800 -0.003 0.000 3.035 148 G HA2 -0.117 3.841 3.960 -0.003 0.000 0.674 148 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.674 148 G C -2.072 172.827 174.900 -0.002 0.000 1.159 148 G CA -0.111 44.987 45.100 -0.002 0.000 1.098 148 G HN 0.279 8.566 8.290 -0.005 0.000 0.473 149 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 149 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 149 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 149 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 149 Q HN 0.000 8.268 8.270 -0.004 0.000 0.481