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 2roz_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPTP KTELVQKFRV QYLGMLPVDR PVGMDTLNSA IENLMTSSSK DATA SEQUENCE EDWPSVNMNV ADATVTVISE KNEEEVLVEC RVRFLSFMGV GKDVHTFAFI DATA SEQUENCE MDTGNQRFEC HVFWCEPNAA NVSEAVQAAC SGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N 0.605 116.307 115.700 0.004 0.000 2.622 2 S HA 0.724 5.197 4.470 0.005 0.000 0.275 2 S C -1.348 173.255 174.600 0.005 0.000 1.112 2 S CA -0.389 57.813 58.200 0.005 0.000 0.837 2 S CB 1.130 64.333 63.200 0.005 0.000 1.082 2 S HN 0.527 8.839 8.310 0.003 0.000 0.456 3 S N 0.483 116.187 115.700 0.006 0.000 2.686 3 S HA 0.599 5.074 4.470 0.008 0.000 0.273 3 S C -2.217 172.388 174.600 0.009 0.000 1.060 3 S CA -0.584 57.621 58.200 0.008 0.000 0.845 3 S CB 0.995 64.199 63.200 0.007 0.000 1.086 3 S HN 0.568 8.882 8.310 0.006 0.000 0.461 4 G N 1.300 110.106 108.800 0.011 0.000 2.579 4 G HA2 0.635 4.602 3.960 0.012 0.000 0.292 4 G HA3 0.635 4.602 3.960 0.012 0.000 0.292 4 G C -2.364 172.545 174.900 0.015 0.000 1.484 4 G CA -0.151 44.956 45.100 0.012 0.000 0.813 4 G HN 0.404 8.701 8.290 0.011 0.000 0.515 5 S N -0.887 114.823 115.700 0.017 0.000 2.636 5 S HA 0.737 5.220 4.470 0.022 0.000 0.266 5 S C -1.278 173.335 174.600 0.022 0.000 1.147 5 S CA -0.209 58.003 58.200 0.021 0.000 0.815 5 S CB 1.869 65.083 63.200 0.023 0.000 1.119 5 S HN 0.529 8.848 8.310 0.016 0.000 0.470 6 S N -0.951 114.764 115.700 0.026 0.000 2.645 6 S HA 0.680 5.165 4.470 0.026 0.000 0.268 6 S C -2.255 172.364 174.600 0.032 0.000 1.110 6 S CA -0.557 57.659 58.200 0.026 0.000 0.823 6 S CB 1.113 64.326 63.200 0.021 0.000 1.091 6 S HN 0.463 8.791 8.310 0.030 0.000 0.466 7 G N 1.596 110.415 108.800 0.032 0.000 2.632 7 G HA2 0.531 4.512 3.960 0.034 0.000 0.292 7 G HA3 0.531 4.518 3.960 0.045 0.000 0.292 7 G C -3.037 171.880 174.900 0.029 0.000 1.465 7 G CA -0.672 44.450 45.100 0.036 0.000 0.824 7 G HN 0.302 8.609 8.290 0.028 0.000 0.509 8 P HA 0.453 4.883 4.420 0.018 0.000 0.286 8 P C -0.866 176.448 177.300 0.022 0.000 1.293 8 P CA -0.267 62.845 63.100 0.020 0.000 0.770 8 P CB 1.067 32.775 31.700 0.014 0.000 1.206 9 T N -3.501 111.064 114.554 0.017 0.000 2.942 9 T HA 0.577 4.941 4.350 0.023 0.000 0.289 9 T C -2.154 172.553 174.700 0.013 0.000 1.044 9 T CA -2.303 59.808 62.100 0.018 0.000 1.023 9 T CB 1.151 70.028 68.868 0.016 0.000 1.123 9 T HN -0.003 8.245 8.240 0.013 0.000 0.512 10 P HA 0.183 4.606 4.420 0.005 0.000 0.274 10 P C -1.593 175.710 177.300 0.005 0.000 1.256 10 P CA -0.370 62.735 63.100 0.008 0.000 0.795 10 P CB 0.788 32.494 31.700 0.010 0.000 1.038 11 K N 0.275 120.676 120.400 0.001 0.000 2.307 11 K HA 0.353 4.674 4.320 0.001 0.000 0.239 11 K C -0.577 176.022 176.600 -0.002 0.000 1.083 11 K CA -0.984 55.302 56.287 -0.001 0.000 0.913 11 K CB 1.623 34.121 32.500 -0.003 0.000 1.322 11 K HN -0.196 8.053 8.250 -0.002 0.000 0.514 12 T N -0.448 114.104 114.554 -0.003 0.000 2.771 12 T HA 0.180 4.527 4.350 -0.004 0.000 0.291 12 T C -0.635 174.060 174.700 -0.008 0.000 0.954 12 T CA -0.223 61.874 62.100 -0.005 0.000 1.045 12 T CB 0.238 69.104 68.868 -0.004 0.000 0.917 12 T HN 0.008 8.246 8.240 -0.003 0.000 0.484 13 E N 3.085 123.279 120.200 -0.010 0.000 2.407 13 E HA 0.083 4.425 4.350 -0.013 0.000 0.279 13 E C -1.618 174.972 176.600 -0.017 0.000 1.012 13 E CA -0.648 55.744 56.400 -0.013 0.000 0.800 13 E CB 2.459 32.151 29.700 -0.014 0.000 1.276 13 E HN 0.304 8.658 8.360 -0.010 0.000 0.452 14 L N 2.915 124.126 121.223 -0.020 0.000 2.433 14 L HA 0.074 4.397 4.340 -0.028 0.000 0.275 14 L C -0.448 176.404 176.870 -0.030 0.000 1.128 14 L CA -0.050 54.774 54.840 -0.027 0.000 0.875 14 L CB -0.685 41.356 42.059 -0.029 0.000 1.171 14 L HN 0.227 8.445 8.230 -0.020 0.000 0.463 15 V N 4.847 124.741 119.914 -0.034 0.000 2.612 15 V HA 0.040 4.147 4.120 -0.023 0.000 0.301 15 V C 0.255 176.309 176.094 -0.066 0.000 1.046 15 V CA -0.465 61.815 62.300 -0.033 0.000 0.946 15 V CB 1.802 33.612 31.823 -0.022 0.000 1.003 15 V HN 0.175 8.343 8.190 -0.036 0.000 0.459 16 Q N 4.948 124.710 119.800 -0.062 0.000 2.020 16 Q HA -0.205 4.026 4.340 -0.181 0.000 0.202 16 Q C -0.158 175.637 176.000 -0.342 0.000 0.982 16 Q CA 1.596 57.295 55.803 -0.173 0.000 0.838 16 Q CB 0.612 29.327 28.738 -0.038 0.000 0.899 16 Q HN 0.181 8.444 8.270 -0.011 0.000 0.423 17 K N -4.754 115.537 120.400 -0.182 0.000 6.951 17 K HA -0.363 4.129 4.320 0.019 -0.161 0.575 17 K C -1.471 174.866 176.600 -0.439 0.000 2.580 17 K CA 0.837 57.033 56.287 -0.152 0.000 2.030 17 K CB -0.086 32.336 32.500 -0.131 0.000 2.303 17 K HN -0.319 8.008 8.250 -0.008 -0.082 0.183 18 F N -0.112 119.811 119.950 -0.045 0.000 3.051 18 F HA 0.071 4.576 4.527 -0.036 0.000 0.363 18 F C -1.158 174.640 175.800 -0.004 0.000 1.257 18 F CA -1.089 56.885 58.000 -0.044 0.000 1.126 18 F CB 3.131 42.075 39.000 -0.094 0.000 1.476 18 F HN -0.197 8.111 8.300 0.140 0.076 0.576 19 R N 7.098 127.677 120.500 0.133 0.000 2.351 19 R HA 0.135 4.713 4.340 0.142 -0.153 0.318 19 R C -0.505 175.911 176.300 0.193 0.000 1.055 19 R CA 0.888 57.073 56.100 0.141 0.000 0.968 19 R CB -0.461 29.899 30.300 0.099 0.000 0.974 19 R HN 0.287 8.592 8.270 0.059 0.000 0.439 20 V N -1.789 118.267 119.914 0.238 0.000 3.089 20 V HA 0.559 4.852 4.120 0.289 0.000 0.312 20 V C -2.257 174.061 176.094 0.373 0.000 1.433 20 V CA -2.920 59.564 62.300 0.306 0.000 1.025 20 V CB 2.829 34.835 31.823 0.305 0.000 1.077 20 V HN -0.235 8.098 8.190 0.237 0.000 0.478 21 Q N -2.484 117.597 119.800 0.468 0.000 2.306 21 Q HA 0.598 5.307 4.340 0.395 -0.132 0.269 21 Q C -1.064 175.194 176.000 0.430 0.000 1.053 21 Q CA -1.644 54.432 55.803 0.455 0.000 0.879 21 Q CB 4.273 33.318 28.738 0.512 0.000 1.344 21 Q HN -0.256 8.220 8.270 0.508 0.099 0.464 22 Y N 3.108 123.472 120.300 0.107 0.000 2.464 22 Y HA 0.262 4.419 4.550 -0.654 0.000 0.326 22 Y C -1.529 174.228 175.900 -0.238 0.000 0.969 22 Y CA -3.253 54.707 58.100 -0.233 0.000 1.270 22 Y CB 0.172 38.566 38.460 -0.110 0.000 1.103 22 Y HN 0.388 8.917 8.280 0.414 0.000 0.491 23 L N 7.173 128.200 121.223 -0.328 0.000 2.083 23 L HA -0.241 3.265 4.340 -1.390 0.000 0.209 23 L C 0.245 176.863 176.870 -0.420 0.000 1.083 23 L CA 2.546 56.952 54.840 -0.723 0.000 0.752 23 L CB 0.769 42.363 42.059 -0.776 0.000 0.899 23 L HN -0.272 7.757 8.230 -0.335 0.000 0.433 24 G N -6.946 101.511 108.800 -0.571 0.000 2.316 24 G HA2 -0.166 2.976 3.960 -1.364 0.000 0.349 24 G HA3 -0.166 3.542 3.960 -0.420 0.000 0.349 24 G C -2.830 171.914 174.900 -0.260 0.000 1.274 24 G CA -0.855 43.834 45.100 -0.684 0.000 1.018 24 G HN -1.062 6.976 8.290 -0.407 0.008 0.486 25 M N 0.920 120.421 119.600 -0.165 0.000 2.205 25 M HA 0.715 5.302 4.480 -0.119 -0.179 0.344 25 M C -1.864 174.353 176.300 -0.138 0.000 1.085 25 M CA -0.292 54.951 55.300 -0.094 0.000 1.001 25 M CB 1.560 34.168 32.600 0.013 0.000 1.626 25 M HN 0.098 8.266 8.290 -0.204 0.000 0.442 26 L N 6.796 127.912 121.223 -0.178 0.000 2.341 26 L HA 0.657 4.938 4.340 -0.098 0.000 0.278 26 L C -2.539 174.257 176.870 -0.124 0.000 1.005 26 L CA -3.810 50.953 54.840 -0.128 0.000 0.818 26 L CB 2.619 44.611 42.059 -0.112 0.000 1.259 26 L HN 0.655 8.735 8.230 -0.250 0.000 0.418 27 P HA 0.148 4.529 4.420 -0.065 0.000 0.275 27 P C -0.875 176.399 177.300 -0.043 0.000 1.228 27 P CA -0.655 62.408 63.100 -0.060 0.000 0.786 27 P CB 0.621 32.292 31.700 -0.048 0.000 0.927 28 V N -2.729 117.177 119.914 -0.013 0.000 3.119 28 V HA 0.358 4.471 4.120 -0.011 0.000 0.311 28 V C -1.327 174.797 176.094 0.051 0.000 1.259 28 V CA -2.738 59.570 62.300 0.013 0.000 1.067 28 V CB 2.814 34.649 31.823 0.021 0.000 1.123 28 V HN -0.597 7.592 8.190 -0.002 0.000 0.463 29 D N -0.295 120.148 120.400 0.072 0.000 2.995 29 D HA 0.129 4.803 4.640 0.057 0.000 0.289 29 D C -0.354 176.092 176.300 0.244 0.000 1.116 29 D CA 0.954 55.010 54.000 0.093 0.000 0.994 29 D CB 1.728 42.550 40.800 0.037 0.000 1.209 29 D HN 0.405 8.801 8.370 0.043 0.000 0.458 30 R N -1.202 119.391 120.500 0.155 0.000 2.573 30 R HA 0.198 4.713 4.340 0.291 0.000 0.272 30 R C -1.275 174.954 176.300 -0.119 0.000 1.009 30 R CA -1.877 54.288 56.100 0.107 0.000 1.059 30 R CB -0.615 29.662 30.300 -0.038 0.000 1.112 30 R HN -0.127 8.175 8.270 0.052 0.000 0.517 31 P HA -0.065 3.738 4.420 -1.029 0.000 0.233 31 P C -2.333 174.745 177.300 -0.370 0.000 1.167 31 P CA 0.890 63.414 63.100 -0.961 0.000 0.770 31 P CB 0.813 31.723 31.700 -1.316 0.000 0.837 32 V N -8.324 111.401 119.914 -0.313 0.000 3.105 32 V HA 0.108 3.999 4.120 -0.382 0.000 0.311 32 V C -1.933 173.801 176.094 -0.599 0.000 1.287 32 V CA -2.051 60.010 62.300 -0.398 0.000 1.066 32 V CB 2.786 34.513 31.823 -0.160 0.000 1.105 32 V HN -0.830 7.138 8.190 -0.294 0.045 0.462 33 G N -2.338 105.819 108.800 -1.071 0.000 3.014 33 G HA2 -0.178 3.481 3.960 -0.500 0.000 0.683 33 G HA3 -0.178 3.518 3.960 -0.440 0.000 0.683 33 G C -0.714 173.683 174.900 -0.839 0.000 1.271 33 G CA -0.579 44.089 45.100 -0.719 0.000 0.843 33 G HN -0.194 7.028 8.290 -1.780 0.000 0.612 34 M N 0.805 120.152 119.600 -0.423 0.000 2.123 34 M HA -0.220 4.246 4.480 -0.023 0.000 0.263 34 M C 0.512 176.763 176.300 -0.082 0.000 1.069 34 M CA 2.598 57.829 55.300 -0.115 0.000 1.133 34 M CB -0.333 32.295 32.600 0.047 0.000 1.356 34 M HN 0.286 8.412 8.290 -0.273 0.000 0.415 35 D N -2.625 117.719 120.400 -0.093 0.000 2.310 35 D HA -0.214 4.409 4.640 -0.029 0.000 0.212 35 D C 2.115 178.369 176.300 -0.076 0.000 0.965 35 D CA 3.430 57.394 54.000 -0.059 0.000 0.879 35 D CB -0.568 40.202 40.800 -0.050 0.000 0.921 35 D HN 0.418 8.723 8.370 -0.108 0.000 0.510 36 T N -1.139 113.335 114.554 -0.134 0.000 3.014 36 T HA -0.143 4.156 4.350 -0.085 0.000 0.263 36 T C 0.860 175.500 174.700 -0.100 0.000 1.078 36 T CA 3.105 65.130 62.100 -0.125 0.000 1.135 36 T CB -0.042 68.719 68.868 -0.179 0.000 0.895 36 T HN 0.057 8.020 8.240 -0.201 0.157 0.480 37 L N 2.082 123.250 121.223 -0.092 0.000 2.116 37 L HA -0.150 4.171 4.340 -0.031 0.000 0.200 37 L C 1.240 178.108 176.870 -0.004 0.000 1.084 37 L CA 2.654 57.486 54.840 -0.014 0.000 0.766 37 L CB 0.248 42.377 42.059 0.117 0.000 0.930 37 L HN -0.529 7.479 8.230 -0.127 0.146 0.453 38 N N -0.728 117.983 118.700 0.018 0.000 2.049 38 N HA -0.507 4.254 4.740 0.034 0.000 0.198 38 N C 1.771 177.284 175.510 0.006 0.000 1.030 38 N CA 3.353 56.417 53.050 0.022 0.000 0.870 38 N CB -1.031 37.472 38.487 0.028 0.000 1.045 38 N HN 0.078 8.476 8.380 0.030 0.000 0.434 39 S N 0.438 116.133 115.700 -0.009 0.000 2.381 39 S HA -0.446 4.022 4.470 -0.003 0.000 0.230 39 S C 1.631 176.221 174.600 -0.017 0.000 1.052 39 S CA 3.117 61.309 58.200 -0.013 0.000 1.068 39 S CB -0.264 62.921 63.200 -0.025 0.000 0.918 39 S HN -0.523 7.787 8.310 -0.017 -0.010 0.448 40 A N 1.864 124.665 122.820 -0.033 0.000 1.834 40 A HA -0.349 3.941 4.320 -0.051 0.000 0.216 40 A C 1.892 179.453 177.584 -0.040 0.000 1.203 40 A CA 3.068 55.075 52.037 -0.050 0.000 0.621 40 A CB -0.794 18.158 19.000 -0.080 0.000 0.841 40 A HN 0.003 8.035 8.150 -0.037 0.095 0.446 41 I N -1.344 119.206 120.570 -0.032 0.000 2.143 41 I HA -0.709 3.427 4.170 -0.056 0.000 0.245 41 I C 2.368 178.494 176.117 0.016 0.000 1.068 41 I CA 4.257 65.546 61.300 -0.018 0.000 1.326 41 I CB -0.381 37.627 38.000 0.013 0.000 1.028 41 I HN -0.548 7.644 8.210 -0.030 0.000 0.412 42 E N -1.228 118.988 120.200 0.027 0.000 2.051 42 E HA -0.461 3.930 4.350 0.069 0.000 0.192 42 E C 2.361 178.986 176.600 0.042 0.000 0.991 42 E CA 3.650 60.077 56.400 0.045 0.000 0.799 42 E CB -0.388 29.333 29.700 0.035 0.000 0.748 42 E HN 0.495 8.756 8.360 0.018 0.110 0.449 43 N N 0.107 118.817 118.700 0.017 0.000 2.013 43 N HA -0.326 4.424 4.740 0.018 0.000 0.195 43 N C 2.233 177.761 175.510 0.030 0.000 1.051 43 N CA 3.832 56.890 53.050 0.013 0.000 0.851 43 N CB 0.120 38.600 38.487 -0.010 0.000 1.044 43 N HN 0.280 8.470 8.380 0.004 0.191 0.422 44 L N -0.449 120.780 121.223 0.009 0.000 1.997 44 L HA -0.574 3.788 4.340 0.035 0.000 0.216 44 L C 2.290 179.252 176.870 0.153 0.000 1.074 44 L CA 3.647 58.505 54.840 0.029 0.000 0.763 44 L CB -0.237 41.775 42.059 -0.078 0.000 0.890 44 L HN 0.397 8.517 8.230 -0.021 0.098 0.434 45 M N -3.028 116.656 119.600 0.140 0.000 2.471 45 M HA -0.508 4.270 4.480 0.496 0.000 0.260 45 M C 2.439 178.897 176.300 0.264 0.000 1.065 45 M CA 3.170 58.642 55.300 0.287 0.000 1.075 45 M CB -1.043 31.674 32.600 0.195 0.000 1.258 45 M HN 0.257 8.466 8.290 0.061 0.118 0.457 46 T N -2.516 112.123 114.554 0.141 0.000 2.701 46 T HA -0.276 4.120 4.350 0.076 0.000 0.263 46 T C 1.858 176.599 174.700 0.068 0.000 1.040 46 T CA 3.150 65.300 62.100 0.085 0.000 1.147 46 T CB 0.257 69.158 68.868 0.054 0.000 0.865 46 T HN -0.249 8.058 8.240 0.112 0.000 0.426 47 S N 1.802 117.543 115.700 0.068 0.000 2.521 47 S HA -0.271 4.213 4.470 0.023 0.000 0.246 47 S C 1.008 175.637 174.600 0.048 0.000 1.059 47 S CA 2.939 61.167 58.200 0.046 0.000 1.302 47 S CB -0.016 63.207 63.200 0.040 0.000 1.216 47 S HN 0.482 8.719 8.310 0.068 0.114 0.421 48 S N -0.752 115.014 115.700 0.109 0.000 2.655 48 S HA -0.097 4.371 4.470 -0.002 0.000 0.265 48 S C -1.281 173.303 174.600 -0.026 0.000 1.240 48 S CA 1.216 59.461 58.200 0.075 0.000 0.986 48 S CB 1.186 64.494 63.200 0.180 0.000 0.985 48 S HN -0.331 8.077 8.310 0.163 0.000 0.562 49 S N -0.738 114.782 115.700 -0.300 0.000 2.738 49 S HA 0.199 4.420 4.470 -0.416 0.000 0.284 49 S C 0.542 174.232 174.600 -1.517 0.000 1.146 49 S CA -0.976 56.874 58.200 -0.583 0.000 0.997 49 S CB 1.422 64.368 63.200 -0.424 0.000 1.081 49 S HN -0.055 8.092 8.310 -0.272 0.000 0.553 50 K N 0.967 120.455 120.400 -1.521 0.000 2.076 50 K HA -0.149 1.223 4.320 -4.913 0.000 0.204 50 K C 0.897 176.762 176.600 -1.225 0.000 1.051 50 K CA 2.762 57.722 56.287 -2.211 0.000 0.949 50 K CB 0.050 31.805 32.500 -1.243 0.000 0.726 50 K HN 0.326 8.018 8.250 -0.931 0.000 0.443 51 E N -2.658 117.111 120.200 -0.718 0.000 2.285 51 E HA -0.177 3.991 4.350 -0.303 0.000 0.194 51 E C 0.602 177.017 176.600 -0.307 0.000 0.997 51 E CA 2.197 58.367 56.400 -0.384 0.000 0.845 51 E CB -0.154 29.388 29.700 -0.263 0.000 0.782 51 E HN -0.048 7.921 8.360 -0.651 0.000 0.491 52 D N -1.747 118.392 120.400 -0.434 0.000 2.144 52 D HA -0.165 4.379 4.640 -0.160 0.000 0.199 52 D C -0.016 176.241 176.300 -0.072 0.000 0.984 52 D CA 0.976 54.828 54.000 -0.247 0.000 0.834 52 D CB 0.014 40.660 40.800 -0.258 0.000 0.955 52 D HN -0.379 7.481 8.370 -0.634 0.129 0.465 53 W N -0.055 121.200 121.300 -0.075 0.000 2.607 53 W HA 0.067 4.820 4.660 -0.066 -0.133 0.336 53 W C -1.644 174.887 176.519 0.019 0.000 1.439 53 W CA -2.884 54.438 57.345 -0.038 0.000 1.346 53 W CB -1.893 27.554 29.460 -0.022 0.000 1.425 53 W HN -0.614 7.152 8.180 -0.689 0.000 0.565 54 P HA 0.129 4.639 4.420 0.151 0.000 0.274 54 P C -0.957 176.494 177.300 0.252 0.000 1.256 54 P CA -0.847 62.371 63.100 0.197 0.000 0.795 54 P CB 1.182 32.982 31.700 0.165 0.000 1.038 55 S N -0.565 115.257 115.700 0.202 0.000 2.513 55 S HA 0.367 5.123 4.470 0.253 -0.134 0.276 55 S C -0.198 174.524 174.600 0.204 0.000 1.254 55 S CA -0.397 57.928 58.200 0.209 0.000 1.053 55 S CB 0.930 64.226 63.200 0.160 0.000 0.958 55 S HN 0.089 8.495 8.310 0.159 0.000 0.491 56 V N -1.990 118.061 119.914 0.228 0.000 3.119 56 V HA 0.342 4.557 4.120 0.158 0.000 0.311 56 V C -1.885 174.311 176.094 0.170 0.000 1.259 56 V CA -2.448 59.968 62.300 0.194 0.000 1.067 56 V CB 3.067 35.014 31.823 0.206 0.000 1.123 56 V HN 0.471 8.819 8.190 0.263 0.000 0.463 57 N N -0.280 118.499 118.700 0.131 0.000 2.540 57 N HA 0.310 5.122 4.740 0.119 0.000 0.275 57 N C -1.952 173.608 175.510 0.083 0.000 1.053 57 N CA -0.714 52.398 53.050 0.103 0.000 0.876 57 N CB 2.102 40.629 38.487 0.068 0.000 1.284 57 N HN 0.318 8.767 8.380 0.115 0.000 0.518 58 M N 6.467 126.121 119.600 0.090 0.000 2.264 58 M HA 0.082 4.687 4.480 -0.017 -0.135 0.340 58 M C -1.509 174.849 176.300 0.095 0.000 1.420 58 M CA 0.147 55.464 55.300 0.028 0.000 1.254 58 M CB 0.547 33.103 32.600 -0.073 0.000 1.575 58 M HN 0.540 8.807 8.290 0.128 0.100 0.452 59 N N 8.055 126.780 118.700 0.042 0.000 2.458 59 N HA 0.103 4.881 4.740 0.063 0.000 0.270 59 N C -1.875 173.661 175.510 0.044 0.000 1.102 59 N CA 0.869 53.947 53.050 0.046 0.000 0.967 59 N CB 1.494 39.990 38.487 0.015 0.000 1.078 59 N HN 1.061 9.334 8.380 0.012 0.115 0.471 60 V N 4.091 124.064 119.914 0.099 0.000 2.419 60 V HA 0.702 5.088 4.120 0.002 -0.264 0.287 60 V C -1.343 174.782 176.094 0.051 0.000 1.017 60 V CA -1.089 61.255 62.300 0.075 0.000 0.844 60 V CB 1.804 33.716 31.823 0.149 0.000 1.011 60 V HN 0.389 8.735 8.190 0.120 -0.085 0.429 61 A N 8.152 130.975 122.820 0.005 0.000 3.068 61 A HA 0.404 4.725 4.320 0.001 0.000 0.229 61 A C 0.770 178.345 177.584 -0.016 0.000 1.561 61 A CA -1.769 50.265 52.037 -0.005 0.000 0.876 61 A CB 1.257 20.248 19.000 -0.014 0.000 1.700 61 A HN -0.071 8.072 8.150 -0.012 0.000 0.535 62 D N -0.093 120.294 120.400 -0.022 0.000 2.160 62 D HA -0.333 4.292 4.640 -0.024 0.000 0.189 62 D C -0.302 175.975 176.300 -0.039 0.000 1.003 62 D CA 3.119 57.102 54.000 -0.029 0.000 0.846 62 D CB 0.401 41.183 40.800 -0.031 0.000 0.949 62 D HN 0.447 8.804 8.370 -0.021 0.000 0.446 63 A N -5.272 117.520 122.820 -0.047 0.000 3.399 63 A HA 0.225 4.507 4.320 -0.063 0.000 0.262 63 A C -2.036 175.506 177.584 -0.070 0.000 1.145 63 A CA -0.393 51.607 52.037 -0.062 0.000 0.916 63 A CB 0.017 18.976 19.000 -0.068 0.000 1.360 63 A HN -0.394 7.729 8.150 -0.045 0.000 0.628 64 T N 0.896 115.412 114.554 -0.064 0.000 3.193 64 T HA 0.125 4.508 4.350 -0.071 -0.075 0.332 64 T C -2.201 172.453 174.700 -0.076 0.000 1.208 64 T CA 0.190 62.252 62.100 -0.063 0.000 1.080 64 T CB 3.301 72.145 68.868 -0.041 0.000 1.180 64 T HN -0.465 7.740 8.240 -0.058 0.000 0.469 65 V N 7.883 127.730 119.914 -0.111 0.000 2.325 65 V HA 0.762 5.058 4.120 -0.123 -0.250 0.280 65 V C -1.312 174.704 176.094 -0.129 0.000 1.016 65 V CA -1.812 60.389 62.300 -0.166 0.000 0.818 65 V CB 0.563 32.193 31.823 -0.322 0.000 1.019 65 V HN 1.155 9.172 8.190 -0.106 0.110 0.434 66 T N 9.114 123.628 114.554 -0.067 0.000 2.856 66 T HA 0.833 5.383 4.350 -0.020 -0.211 0.283 66 T C -1.453 173.237 174.700 -0.018 0.000 1.008 66 T CA -1.360 60.724 62.100 -0.026 0.000 0.997 66 T CB 2.833 71.701 68.868 -0.001 0.000 0.992 66 T HN 0.792 8.898 8.240 -0.051 0.103 0.454 67 V N 6.497 126.411 119.914 0.000 0.000 2.293 67 V HA 0.347 4.655 4.120 0.023 -0.174 0.275 67 V C -1.439 174.669 176.094 0.023 0.000 1.021 67 V CA -0.379 61.931 62.300 0.016 0.000 0.815 67 V CB -0.080 31.756 31.823 0.021 0.000 1.025 67 V HN 1.176 9.244 8.190 0.003 0.124 0.448 68 I N 6.814 127.406 120.570 0.037 0.000 2.498 68 I HA 0.266 4.583 4.170 0.040 -0.123 0.301 68 I C -0.345 175.808 176.117 0.060 0.000 0.984 68 I CA -1.468 59.858 61.300 0.043 0.000 1.204 68 I CB 2.194 40.215 38.000 0.035 0.000 1.362 68 I HN 0.856 9.090 8.210 0.040 0.000 0.471 69 S N 2.996 118.734 115.700 0.064 0.000 2.558 69 S HA -0.281 4.247 4.470 0.097 0.000 0.287 69 S C 0.443 175.087 174.600 0.073 0.000 1.321 69 S CA 1.694 59.941 58.200 0.078 0.000 1.048 69 S CB 0.927 64.169 63.200 0.070 0.000 0.844 69 S HN 0.101 8.445 8.310 0.057 0.000 0.512 70 E N 7.051 127.303 120.200 0.087 0.000 2.028 70 E HA -0.290 4.291 4.350 0.077 -0.185 0.191 70 E C 1.376 178.012 176.600 0.060 0.000 0.988 70 E CA 2.666 59.114 56.400 0.079 0.000 0.799 70 E CB 0.247 30.004 29.700 0.095 0.000 0.755 70 E HN 0.344 8.765 8.360 0.102 0.000 0.447 71 K N -3.339 117.096 120.400 0.058 0.000 1.964 71 K HA -0.177 4.168 4.320 0.042 0.000 0.218 71 K C 0.231 176.854 176.600 0.039 0.000 1.043 71 K CA 1.298 57.612 56.287 0.045 0.000 0.966 71 K CB -0.043 32.483 32.500 0.044 0.000 0.739 71 K HN 0.078 8.368 8.250 0.066 0.000 0.443 72 N N -1.349 117.375 118.700 0.040 0.000 2.415 72 N HA -0.081 4.677 4.740 0.029 0.000 0.248 72 N C -0.862 174.668 175.510 0.034 0.000 1.271 72 N CA 0.591 53.662 53.050 0.034 0.000 0.913 72 N CB 0.571 39.079 38.487 0.035 0.000 1.129 72 N HN -0.068 8.339 8.380 0.045 0.000 0.444 73 E N -1.100 119.116 120.200 0.027 0.000 2.399 73 E HA 0.010 4.376 4.350 0.027 0.000 0.205 73 E C -0.237 176.377 176.600 0.023 0.000 0.906 73 E CA 0.938 57.352 56.400 0.023 0.000 0.998 73 E CB 1.318 31.028 29.700 0.017 0.000 1.002 73 E HN 0.218 8.592 8.360 0.024 0.000 0.501 74 E N -1.268 118.946 120.200 0.023 0.000 2.349 74 E HA 0.112 4.475 4.350 0.021 0.000 0.201 74 E C -0.889 175.727 176.600 0.027 0.000 1.087 74 E CA -0.195 56.218 56.400 0.022 0.000 1.128 74 E CB -0.084 29.627 29.700 0.019 0.000 1.188 74 E HN -0.208 8.166 8.360 0.023 0.000 0.445 75 E N 0.372 120.591 120.200 0.031 0.000 2.593 75 E HA 0.195 4.566 4.350 0.035 0.000 0.232 75 E C -1.749 174.875 176.600 0.041 0.000 1.026 75 E CA -1.347 55.075 56.400 0.037 0.000 0.772 75 E CB 0.739 30.463 29.700 0.041 0.000 1.310 75 E HN -0.207 8.085 8.360 0.032 0.088 0.413 76 V N 4.525 124.462 119.914 0.037 0.000 2.999 76 V HA -0.247 3.893 4.120 0.034 0.000 0.307 76 V C -1.103 175.017 176.094 0.043 0.000 1.084 76 V CA 2.124 64.446 62.300 0.037 0.000 1.155 76 V CB 0.871 32.715 31.823 0.035 0.000 0.975 76 V HN 0.451 8.662 8.190 0.035 0.000 0.490 77 L N 4.379 125.623 121.223 0.035 0.000 2.638 77 L HA 0.353 4.730 4.340 0.063 0.000 0.195 77 L C -0.419 176.458 176.870 0.011 0.000 1.065 77 L CA 0.308 55.172 54.840 0.040 0.000 0.859 77 L CB 1.388 43.472 42.059 0.041 0.000 1.269 77 L HN 0.637 8.794 8.230 0.025 0.088 0.484 78 V N -1.041 118.858 119.914 -0.024 0.000 2.668 78 V HA 0.091 4.202 4.120 -0.014 0.000 0.304 78 V C -2.110 173.995 176.094 0.019 0.000 1.071 78 V CA -0.688 61.584 62.300 -0.046 0.000 0.894 78 V CB 3.884 35.553 31.823 -0.256 0.000 1.008 78 V HN -0.643 7.538 8.190 -0.015 0.000 0.425 79 E N 8.307 128.542 120.200 0.058 0.000 2.103 79 E HA 0.119 4.496 4.350 0.044 0.000 0.254 79 E C -1.221 175.449 176.600 0.117 0.000 0.940 79 E CA -0.958 55.487 56.400 0.075 0.000 0.771 79 E CB 0.571 30.323 29.700 0.087 0.000 1.153 79 E HN 0.379 8.781 8.360 0.070 0.000 0.428 80 C N 6.041 125.371 119.300 0.051 0.000 2.176 80 C HA 0.162 4.723 4.460 0.168 0.000 0.329 80 C C -1.286 173.700 174.990 -0.006 0.000 1.113 80 C CA -2.441 56.587 59.018 0.017 0.000 1.562 80 C CB 0.320 27.855 27.740 -0.342 0.000 2.040 80 C HN 1.233 9.354 8.230 -0.018 0.098 0.460 81 R N 8.801 129.401 120.500 0.165 0.000 2.316 81 R HA 0.117 4.453 4.340 -0.007 0.000 0.314 81 R C 0.534 176.821 176.300 -0.022 0.000 1.069 81 R CA -0.872 55.260 56.100 0.054 0.000 0.959 81 R CB 0.429 30.728 30.300 -0.002 0.000 0.987 81 R HN 0.379 8.878 8.270 0.382 0.000 0.446 82 V N 4.916 124.780 119.914 -0.083 0.000 2.511 82 V HA -0.387 3.680 4.120 -0.089 0.000 0.257 82 V C 0.848 176.894 176.094 -0.081 0.000 1.088 82 V CA 3.591 65.839 62.300 -0.087 0.000 1.098 82 V CB -0.001 31.768 31.823 -0.091 0.000 0.674 82 V HN 0.870 9.006 8.190 -0.089 0.000 0.470 83 R N -2.617 117.794 120.500 -0.149 0.000 2.073 83 R HA -0.177 4.086 4.340 -0.129 0.000 0.229 83 R C 1.325 177.557 176.300 -0.113 0.000 1.120 83 R CA 1.941 57.921 56.100 -0.200 0.000 0.967 83 R CB -0.209 29.864 30.300 -0.378 0.000 0.862 83 R HN 0.301 8.423 8.270 -0.192 0.033 0.436 84 F N -2.671 117.283 119.950 0.008 0.000 2.163 84 F HA -0.123 4.428 4.527 0.039 0.000 0.297 84 F C 1.301 177.123 175.800 0.036 0.000 1.094 84 F CA 0.671 58.691 58.000 0.034 0.000 1.290 84 F CB 0.265 39.297 39.000 0.053 0.000 1.017 84 F HN -0.437 7.683 8.300 -0.133 0.100 0.483 85 L N -1.444 119.899 121.223 0.200 0.000 2.605 85 L HA -0.380 4.214 4.340 0.180 -0.147 0.296 85 L C -0.151 176.778 176.870 0.098 0.000 1.255 85 L CA 1.482 56.396 54.840 0.123 0.000 0.879 85 L CB 0.796 42.860 42.059 0.008 0.000 1.124 85 L HN 0.081 8.288 8.230 0.158 0.118 0.507 86 S N 3.739 119.501 115.700 0.104 0.000 2.979 86 S HA 0.076 4.578 4.470 0.053 0.000 0.243 86 S C -0.546 174.134 174.600 0.133 0.000 1.036 86 S CA 0.462 58.706 58.200 0.073 0.000 0.846 86 S CB 1.791 64.982 63.200 -0.016 0.000 0.806 86 S HN -0.020 8.377 8.310 0.145 0.000 0.568 87 F N 1.327 121.269 119.950 -0.014 0.000 2.593 87 F HA 0.410 4.930 4.527 -0.012 0.000 0.320 87 F C -2.266 173.545 175.800 0.019 0.000 1.060 87 F CA -0.480 57.513 58.000 -0.012 0.000 0.940 87 F CB 3.781 42.755 39.000 -0.043 0.000 1.268 87 F HN -0.825 7.614 8.300 0.232 0.000 0.475 88 M N 0.770 120.097 119.600 -0.455 0.000 2.389 88 M HA 0.603 5.164 4.480 -0.069 -0.122 0.291 88 M C -2.265 173.832 176.300 -0.339 0.000 1.128 88 M CA -0.459 54.696 55.300 -0.241 0.000 0.942 88 M CB 3.537 36.067 32.600 -0.117 0.000 1.783 88 M HN 0.032 7.543 8.290 -1.299 0.000 0.501 89 G N -0.353 108.357 108.800 -0.150 0.000 2.588 89 G HA2 0.389 4.367 3.960 0.029 0.000 0.281 89 G HA3 0.389 4.340 3.960 -0.016 0.000 0.281 89 G C -3.642 171.305 174.900 0.079 0.000 1.223 89 G CA 0.436 45.529 45.100 -0.012 0.000 0.871 89 G HN 0.465 8.643 8.290 -0.186 0.000 0.492 90 V N -2.914 117.057 119.914 0.096 0.000 3.141 90 V HA 0.440 4.625 4.120 0.108 0.000 0.312 90 V C -2.034 174.105 176.094 0.075 0.000 1.157 90 V CA -2.962 59.397 62.300 0.097 0.000 1.041 90 V CB 3.884 35.760 31.823 0.087 0.000 1.071 90 V HN -0.087 8.152 8.190 0.081 0.000 0.441 91 G N -0.646 108.195 108.800 0.068 0.000 3.286 91 G HA2 0.160 4.441 3.960 0.064 0.000 0.173 91 G HA3 0.160 4.162 3.960 0.070 0.000 0.173 91 G C 0.071 175.012 174.900 0.068 0.000 1.704 91 G CA -0.165 44.975 45.100 0.067 0.000 1.041 91 G HN 0.086 8.418 8.290 0.070 0.000 0.561 92 K N -0.860 119.589 120.400 0.082 0.000 2.361 92 K HA 0.118 4.478 4.320 0.067 0.000 0.196 92 K C -0.746 175.913 176.600 0.099 0.000 1.039 92 K CA 0.170 56.508 56.287 0.084 0.000 1.001 92 K CB 0.247 32.801 32.500 0.090 0.000 0.795 92 K HN 0.188 8.496 8.250 0.095 0.000 0.495 93 D N -0.134 120.335 120.400 0.115 0.000 2.505 93 D HA 0.211 4.946 4.640 0.158 0.000 0.249 93 D C 0.278 176.593 176.300 0.025 0.000 1.082 93 D CA -0.860 53.232 54.000 0.154 0.000 0.839 93 D CB 2.675 43.637 40.800 0.270 0.000 1.317 93 D HN -0.409 7.993 8.370 0.110 0.035 0.497 94 V N 3.459 123.296 119.914 -0.128 0.000 3.078 94 V HA -0.273 3.778 4.120 -0.116 0.000 0.265 94 V C -0.153 175.733 176.094 -0.346 0.000 1.122 94 V CA 2.902 65.057 62.300 -0.242 0.000 1.141 94 V CB 0.023 31.668 31.823 -0.297 0.000 0.735 94 V HN 0.579 8.679 8.190 -0.149 0.000 0.498 95 H N -1.486 117.403 119.070 -0.303 0.000 2.546 95 H HA 0.027 4.424 4.556 -0.426 -0.097 0.277 95 H C 0.618 175.595 175.328 -0.585 0.000 1.004 95 H CA 1.373 57.076 56.048 -0.575 0.000 1.231 95 H CB -1.256 27.928 29.762 -0.964 0.000 1.382 95 H HN 0.136 8.217 8.280 -0.247 0.050 0.580 96 T N -3.607 110.832 114.554 -0.193 0.000 2.945 96 T HA 0.771 5.334 4.350 0.004 -0.210 0.286 96 T C -1.287 173.511 174.700 0.163 0.000 1.025 96 T CA -2.044 60.053 62.100 -0.006 0.000 1.039 96 T CB 2.497 71.398 68.868 0.055 0.000 1.068 96 T HN -0.360 7.629 8.240 -0.122 0.179 0.497 97 F N 3.375 123.357 119.950 0.054 0.000 2.839 97 F HA 0.308 5.032 4.527 0.038 -0.174 0.344 97 F C -2.784 173.146 175.800 0.216 0.000 1.242 97 F CA -0.621 57.428 58.000 0.081 0.000 1.091 97 F CB 3.086 42.098 39.000 0.019 0.000 1.374 97 F HN -0.201 8.273 8.300 0.289 0.000 0.553 98 A N 6.668 129.299 122.820 -0.314 0.000 2.350 98 A HA 0.908 5.383 4.320 -0.157 -0.248 0.318 98 A C -2.617 174.739 177.584 -0.380 0.000 1.132 98 A CA -2.376 49.495 52.037 -0.277 0.000 0.811 98 A CB 4.081 23.001 19.000 -0.134 0.000 1.313 98 A HN 0.433 8.439 8.150 -0.241 0.000 0.454 99 F N -5.250 114.570 119.950 -0.217 0.000 2.650 99 F HA 0.620 5.167 4.527 -0.143 -0.105 0.310 99 F C -2.819 172.984 175.800 0.005 0.000 1.112 99 F CA -1.757 56.151 58.000 -0.154 0.000 0.986 99 F CB 2.212 41.071 39.000 -0.236 0.000 1.285 99 F HN -0.298 7.632 8.300 -0.618 0.000 0.440 100 I N 2.266 123.003 120.570 0.279 0.000 2.440 100 I HA 0.578 4.972 4.170 0.059 -0.189 0.294 100 I C -0.832 175.482 176.117 0.328 0.000 0.995 100 I CA -0.771 60.644 61.300 0.190 0.000 1.306 100 I CB 2.380 40.438 38.000 0.096 0.000 1.407 100 I HN 0.819 9.086 8.210 0.299 0.122 0.501 101 M N 2.738 122.513 119.600 0.292 0.000 2.433 101 M HA 0.524 5.170 4.480 0.278 0.000 0.290 101 M C -2.902 173.549 176.300 0.252 0.000 1.173 101 M CA -1.037 54.452 55.300 0.314 0.000 0.905 101 M CB 4.623 37.504 32.600 0.467 0.000 1.692 101 M HN 0.914 9.224 8.290 0.202 0.101 0.462 102 D N 2.931 123.456 120.400 0.210 0.000 2.396 102 D HA 0.383 5.391 4.640 0.393 -0.133 0.225 102 D C 0.941 177.228 176.300 -0.020 0.000 1.121 102 D CA -1.614 52.517 54.000 0.219 0.000 0.853 102 D CB 1.123 42.072 40.800 0.248 0.000 1.043 102 D HN 0.291 8.778 8.370 0.196 0.000 0.500 103 T N 1.395 115.952 114.554 0.006 0.000 2.674 103 T HA -0.239 4.032 4.350 -0.131 0.000 0.265 103 T C 0.403 175.010 174.700 -0.155 0.000 1.039 103 T CA 2.005 64.056 62.100 -0.082 0.000 1.150 103 T CB 0.454 69.318 68.868 -0.008 0.000 0.864 103 T HN 0.253 8.540 8.240 0.078 0.000 0.427 104 G N 1.001 109.748 108.800 -0.088 0.000 3.064 104 G HA2 -0.036 3.861 3.960 -0.104 0.000 0.151 104 G HA3 -0.036 3.883 3.960 -0.067 0.000 0.151 104 G C -1.097 173.777 174.900 -0.044 0.000 1.489 104 G CA -0.044 45.009 45.100 -0.078 0.000 1.066 104 G HN -0.137 8.120 8.290 -0.056 0.000 0.740 105 N N -0.389 118.273 118.700 -0.064 0.000 2.240 105 N HA -0.105 4.609 4.740 -0.044 0.000 0.245 105 N C 0.820 176.244 175.510 -0.144 0.000 1.311 105 N CA 0.210 53.211 53.050 -0.082 0.000 0.873 105 N CB 0.540 38.965 38.487 -0.102 0.000 1.049 105 N HN -0.051 8.288 8.380 -0.068 0.000 0.466 106 Q N -2.910 116.758 119.800 -0.219 0.000 2.439 106 Q HA -0.336 3.888 4.340 -0.193 0.000 0.211 106 Q C -0.536 174.696 176.000 -1.281 0.000 0.978 106 Q CA 1.468 56.995 55.803 -0.460 0.000 0.897 106 Q CB 0.174 28.741 28.738 -0.285 0.000 0.956 106 Q HN 0.214 8.386 8.270 -0.164 0.000 0.483 107 R N -2.361 117.718 120.500 -0.701 0.000 2.585 107 R HA -0.234 3.710 4.340 -0.660 0.000 0.275 107 R C -1.069 174.885 176.300 -0.577 0.000 1.018 107 R CA 0.961 56.693 56.100 -0.614 0.000 1.072 107 R CB -0.098 30.049 30.300 -0.256 0.000 0.953 107 R HN -0.389 7.584 8.270 -0.395 0.060 0.419 108 F N 2.320 122.256 119.950 -0.025 0.000 2.547 108 F HA 0.645 5.311 4.527 -0.007 -0.143 0.316 108 F C -0.782 174.985 175.800 -0.055 0.000 1.121 108 F CA -2.236 55.751 58.000 -0.022 0.000 0.911 108 F CB 3.144 42.134 39.000 -0.017 0.000 1.179 108 F HN 0.303 8.450 8.300 -0.256 0.000 0.443 109 E N 0.955 121.224 120.200 0.115 0.000 2.227 109 E HA 0.478 4.773 4.350 -0.090 0.000 0.268 109 E C -2.002 174.460 176.600 -0.230 0.000 0.907 109 E CA -0.941 55.405 56.400 -0.089 0.000 0.786 109 E CB 4.494 34.122 29.700 -0.120 0.000 1.191 109 E HN 0.652 9.116 8.360 0.174 0.000 0.411 110 C N 2.783 121.841 119.300 -0.404 0.000 2.417 110 C HA 0.848 5.281 4.460 -0.432 -0.233 0.324 110 C C -1.453 173.089 174.990 -0.747 0.000 1.240 110 C CA -2.648 56.087 59.018 -0.471 0.000 1.632 110 C CB 2.798 30.389 27.740 -0.247 0.000 2.241 110 C HN 0.221 8.233 8.230 -0.364 0.000 0.499 111 H N 7.914 126.576 119.070 -0.680 0.000 2.708 111 H HA 0.616 5.186 4.556 -0.245 -0.161 0.320 111 H C -0.450 174.658 175.328 -0.368 0.000 0.991 111 H CA -1.230 54.503 56.048 -0.524 0.000 1.243 111 H CB 1.755 31.222 29.762 -0.491 0.000 1.446 111 H HN 0.477 8.062 8.280 -1.159 0.000 0.502 112 V N 4.720 124.524 119.914 -0.183 0.000 2.997 112 V HA 0.067 4.385 4.120 0.082 -0.149 0.311 112 V C -0.963 174.998 176.094 -0.222 0.000 1.066 112 V CA -0.676 61.581 62.300 -0.071 0.000 1.039 112 V CB 1.484 33.220 31.823 -0.145 0.000 1.081 112 V HN -0.296 7.783 8.190 -0.186 0.000 0.467 113 F N -1.337 118.650 119.950 0.062 0.000 2.713 113 F HA 0.189 4.914 4.527 0.158 -0.103 0.311 113 F C -1.738 174.161 175.800 0.164 0.000 1.141 113 F CA -0.652 57.439 58.000 0.151 0.000 0.939 113 F CB 4.774 43.917 39.000 0.238 0.000 1.325 113 F HN -0.782 7.697 8.300 0.299 0.000 0.453 114 W N 2.731 124.149 121.300 0.197 0.000 2.393 114 W HA 0.529 5.400 4.660 0.125 -0.136 0.315 114 W C -1.268 175.387 176.519 0.226 0.000 1.009 114 W CA -1.357 56.081 57.345 0.154 0.000 1.313 114 W CB 2.035 31.572 29.460 0.128 0.000 1.269 114 W HN -0.069 8.323 8.180 0.537 0.110 0.420 115 C N 7.550 126.819 119.300 -0.050 0.000 2.335 115 C HA 0.173 4.711 4.460 0.129 0.000 0.363 115 C C -1.501 173.420 174.990 -0.114 0.000 1.198 115 C CA -1.068 57.940 59.018 -0.016 0.000 2.279 115 C CB 3.058 30.761 27.740 -0.063 0.000 2.334 115 C HN 0.887 8.901 8.230 -0.187 0.104 0.559 116 E N 0.106 120.324 120.200 0.031 0.000 2.278 116 E HA 0.285 4.661 4.350 0.042 0.000 0.272 116 E C -1.635 175.002 176.600 0.061 0.000 0.890 116 E CA -1.869 54.576 56.400 0.075 0.000 0.770 116 E CB 2.406 32.217 29.700 0.186 0.000 1.212 116 E HN -0.088 8.315 8.360 0.071 0.000 0.415 117 P HA 0.024 4.531 4.420 0.146 0.000 0.213 117 P C -1.248 176.060 177.300 0.014 0.000 1.176 117 P CA 1.120 64.275 63.100 0.092 0.000 0.894 117 P CB 0.644 32.399 31.700 0.091 0.000 0.771 118 N N -2.356 116.263 118.700 -0.135 0.000 2.491 118 N HA -0.106 4.308 4.740 -0.543 0.000 0.279 118 N C -0.725 174.645 175.510 -0.234 0.000 1.236 118 N CA -1.259 51.597 53.050 -0.324 0.000 0.982 118 N CB 0.532 38.822 38.487 -0.328 0.000 1.194 118 N HN -0.378 7.945 8.380 -0.096 0.000 0.582 119 A N -2.643 120.021 122.820 -0.260 0.000 3.003 119 A HA 0.275 4.437 4.320 -0.263 0.000 0.301 119 A C -0.386 177.015 177.584 -0.304 0.000 1.280 119 A CA -1.262 50.616 52.037 -0.265 0.000 0.973 119 A CB -1.104 17.782 19.000 -0.191 0.000 1.110 119 A HN 0.491 8.369 8.150 -0.290 0.098 0.590 120 A N 0.819 123.495 122.820 -0.240 0.000 1.878 120 A HA -0.221 3.973 4.320 -0.210 0.000 0.213 120 A C 1.549 178.986 177.584 -0.244 0.000 1.192 120 A CA 2.844 54.755 52.037 -0.210 0.000 0.619 120 A CB -0.237 18.676 19.000 -0.146 0.000 0.837 120 A HN -0.454 7.689 8.150 -0.204 -0.114 0.446 121 N N -1.854 116.720 118.700 -0.209 0.000 2.106 121 N HA -0.244 4.587 4.740 -0.125 -0.166 0.188 121 N C 1.902 177.094 175.510 -0.531 0.000 1.029 121 N CA 2.752 55.692 53.050 -0.183 0.000 0.848 121 N CB -0.535 37.985 38.487 0.055 0.000 1.007 121 N HN 0.009 8.292 8.380 -0.162 0.000 0.423 122 V N 0.272 119.767 119.914 -0.698 0.000 2.215 122 V HA -0.603 2.531 4.120 -1.644 0.000 0.246 122 V C 1.615 177.011 176.094 -1.162 0.000 1.047 122 V CA 4.720 66.348 62.300 -1.120 0.000 0.999 122 V CB 0.104 31.391 31.823 -0.893 0.000 0.635 122 V HN 0.097 8.003 8.190 -0.474 0.000 0.450 123 S N -1.217 113.745 115.700 -1.230 0.000 2.407 123 S HA -0.470 3.107 4.470 -1.488 0.000 0.235 123 S C 1.763 176.075 174.600 -0.480 0.000 1.036 123 S CA 3.651 61.269 58.200 -0.971 0.000 1.013 123 S CB -0.277 62.636 63.200 -0.477 0.000 0.820 123 S HN -0.544 7.120 8.310 -1.076 0.000 0.476 124 E N 2.213 122.157 120.200 -0.427 0.000 2.028 124 E HA -0.281 3.947 4.350 -0.204 0.000 0.191 124 E C 1.834 178.278 176.600 -0.260 0.000 0.988 124 E CA 2.933 59.173 56.400 -0.268 0.000 0.799 124 E CB -0.085 29.496 29.700 -0.198 0.000 0.755 124 E HN -0.242 7.628 8.360 -0.472 0.208 0.447 125 A N -1.603 120.988 122.820 -0.381 0.000 2.125 125 A HA -0.166 4.084 4.320 -0.116 0.000 0.219 125 A C 2.291 179.721 177.584 -0.257 0.000 1.156 125 A CA 2.777 54.639 52.037 -0.292 0.000 0.671 125 A CB -0.658 18.025 19.000 -0.529 0.000 0.794 125 A HN 0.760 8.387 8.150 -0.553 0.191 0.459 126 V N -1.838 117.888 119.914 -0.313 0.000 2.436 126 V HA -0.382 3.642 4.120 -0.161 0.000 0.240 126 V C 1.320 177.345 176.094 -0.114 0.000 1.040 126 V CA 3.343 65.536 62.300 -0.178 0.000 1.052 126 V CB -0.068 31.716 31.823 -0.064 0.000 0.707 126 V HN -0.343 7.492 8.190 -0.420 0.104 0.469 127 Q N 0.872 120.600 119.800 -0.121 0.000 2.096 127 Q HA -0.405 3.890 4.340 -0.075 0.000 0.204 127 Q C 2.682 178.631 176.000 -0.086 0.000 0.982 127 Q CA 3.718 59.466 55.803 -0.092 0.000 0.850 127 Q CB 0.066 28.745 28.738 -0.098 0.000 0.901 127 Q HN 0.805 8.838 8.270 -0.169 0.136 0.422 128 A N -2.142 120.622 122.820 -0.093 0.000 1.930 128 A HA -0.224 4.058 4.320 -0.063 0.000 0.217 128 A C 0.419 177.964 177.584 -0.064 0.000 1.175 128 A CA 2.461 54.455 52.037 -0.071 0.000 0.627 128 A CB -0.653 18.308 19.000 -0.065 0.000 0.815 128 A HN 0.516 8.482 8.150 -0.116 0.114 0.443 129 A N -2.096 120.679 122.820 -0.075 0.000 1.851 129 A HA -0.259 4.172 4.320 -0.056 -0.145 0.216 129 A C 2.284 179.829 177.584 -0.066 0.000 1.195 129 A CA 2.459 54.456 52.037 -0.068 0.000 0.622 129 A CB -0.480 18.471 19.000 -0.082 0.000 0.831 129 A HN -0.606 7.386 8.150 -0.093 0.102 0.444 130 C N -4.569 114.689 119.300 -0.070 0.000 2.375 130 C HA -0.377 4.043 4.460 -0.066 0.000 0.274 130 C C 0.881 175.838 174.990 -0.056 0.000 1.190 130 C CA 4.238 63.218 59.018 -0.064 0.000 1.775 130 C CB -0.072 27.630 27.740 -0.063 0.000 2.067 130 C HN 0.222 8.407 8.230 -0.076 0.000 0.463 131 S N -5.898 109.770 115.700 -0.053 0.000 2.338 131 S HA 0.012 4.455 4.470 -0.044 0.000 0.144 131 S C -1.608 172.966 174.600 -0.044 0.000 0.669 131 S CA 0.707 58.879 58.200 -0.045 0.000 1.465 131 S CB 2.303 65.478 63.200 -0.041 0.000 0.950 131 S HN -0.617 7.600 8.310 -0.057 0.059 0.294 132 G N 2.072 110.843 108.800 -0.048 0.000 2.846 132 G HA2 -0.229 3.699 3.960 -0.053 0.000 0.660 132 G HA3 -0.229 3.703 3.960 -0.047 0.000 0.660 132 G C -2.856 172.020 174.900 -0.039 0.000 1.464 132 G CA -0.568 44.504 45.100 -0.047 0.000 0.891 132 G HN -0.830 7.428 8.290 -0.052 0.000 0.552 133 P HA -0.096 4.306 4.420 -0.030 0.000 0.235 133 P C -1.261 176.022 177.300 -0.028 0.000 1.765 133 P CA -0.664 62.417 63.100 -0.032 0.000 1.034 133 P CB -1.295 30.387 31.700 -0.031 0.000 1.984 134 S N 0.583 116.267 115.700 -0.027 0.000 3.312 134 S HA -0.351 4.104 4.470 -0.024 0.000 0.667 134 S C -0.596 173.990 174.600 -0.024 0.000 0.777 134 S CA 0.664 58.849 58.200 -0.024 0.000 1.365 134 S CB -0.157 63.031 63.200 -0.021 0.000 1.146 134 S HN 0.311 8.549 8.310 -0.029 0.055 0.726 135 S N 4.200 119.885 115.700 -0.025 0.000 2.384 135 S HA -0.066 4.389 4.470 -0.024 0.000 0.217 135 S C 0.694 175.281 174.600 -0.021 0.000 1.041 135 S CA 0.932 59.117 58.200 -0.024 0.000 0.948 135 S CB 0.406 63.591 63.200 -0.026 0.000 0.872 135 S HN 0.371 8.666 8.310 -0.026 0.000 0.512 136 G N 0.000 108.788 108.800 -0.020 0.000 5.446 136 G HA2 0.000 nan 3.960 nan 0.000 0.244 136 G HA3 0.000 3.949 3.960 -0.018 0.000 0.244 136 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 136 G HN 0.000 8.277 8.290 -0.021 0.000 0.925