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 2otm_1_B DATA FIRST_RESID 3 DATA SEQUENCE NTPESRLVAA GLELPEVAAA LGNYEPYSIV GSQLXTSGQF PYLQGKLLYQ DATA SEQUENCE GQLGADYTVS EGYAACRLAT LNAIAQLKQA CGELSRIKQI YRLEGVLNVH DATA SEQUENCE QSCIEHPKAL DGASDLLLEI FGEAGRHSRX IWTNPVXPLN SLCLVYLFAE DATA SEQUENCE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 3 N C 0.000 175.493 175.510 -0.028 0.000 1.280 3 N CA 0.000 53.038 53.050 -0.020 0.000 0.885 3 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 4 T N -2.646 111.884 114.554 -0.040 0.000 2.902 4 T HA 0.462 4.811 4.350 -0.002 0.000 0.280 4 T C -1.789 172.844 174.700 -0.112 0.000 0.992 4 T CA -1.430 60.636 62.100 -0.056 0.000 1.015 4 T CB 2.221 71.061 68.868 -0.046 0.000 1.044 4 T HN -0.193 8.047 8.240 -0.000 0.000 0.520 5 P HA -0.060 4.360 4.420 -0.000 0.000 0.216 5 P C 1.222 178.375 177.300 -0.244 0.000 1.150 5 P CA 0.976 63.863 63.100 -0.354 0.000 0.837 5 P CB 0.046 31.357 31.700 -0.649 0.000 0.786 6 E N -0.249 119.857 120.200 -0.157 0.000 2.085 6 E HA -0.178 4.171 4.350 -0.002 0.000 0.194 6 E C 2.180 178.732 176.600 -0.081 0.000 0.994 6 E CA 1.947 58.286 56.400 -0.101 0.000 0.801 6 E CB -0.918 28.744 29.700 -0.063 0.000 0.743 6 E HN 0.329 8.689 8.360 -0.000 0.000 0.453 7 S N 0.408 116.065 115.700 -0.073 0.000 2.402 7 S HA -0.136 4.333 4.470 -0.002 0.000 0.229 7 S C 1.905 176.471 174.600 -0.057 0.000 1.021 7 S CA 0.787 58.956 58.200 -0.053 0.000 0.974 7 S CB -0.166 63.009 63.200 -0.041 0.000 0.800 7 S HN 0.131 8.441 8.310 -0.000 0.000 0.484 8 R N 0.739 121.190 120.500 -0.083 0.000 2.090 8 R HA 0.203 4.543 4.340 -0.002 0.000 0.228 8 R C 2.335 178.593 176.300 -0.070 0.000 1.110 8 R CA 1.212 57.265 56.100 -0.078 0.000 0.973 8 R CB -0.622 29.614 30.300 -0.106 0.000 0.869 8 R HN 0.398 8.668 8.270 -0.000 0.000 0.440 9 L N 0.146 121.316 121.223 -0.088 0.000 2.017 9 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 9 L C 2.375 179.223 176.870 -0.037 0.000 1.073 9 L CA 1.121 55.924 54.840 -0.062 0.000 0.745 9 L CB -0.493 41.524 42.059 -0.069 0.000 0.894 9 L HN 0.015 8.245 8.230 -0.000 0.000 0.432 10 V N 0.095 119.987 119.914 -0.037 0.000 2.287 10 V HA -0.324 3.795 4.120 -0.002 0.000 0.248 10 V C 2.747 178.830 176.094 -0.018 0.000 1.053 10 V CA 1.913 64.199 62.300 -0.023 0.000 1.027 10 V CB -0.973 30.836 31.823 -0.023 0.000 0.646 10 V HN 0.506 8.696 8.190 -0.000 0.000 0.447 11 A N -0.198 122.609 122.820 -0.021 0.000 2.024 11 A HA -0.069 4.250 4.320 -0.002 0.000 0.220 11 A C 2.200 179.779 177.584 -0.008 0.000 1.164 11 A CA 1.913 53.941 52.037 -0.014 0.000 0.643 11 A CB -0.561 18.429 19.000 -0.017 0.000 0.806 11 A HN 0.624 8.774 8.150 -0.000 0.000 0.451 12 A N -1.737 121.077 122.820 -0.010 0.000 2.251 12 A HA 0.422 4.741 4.320 -0.002 0.000 0.209 12 A C 1.718 179.305 177.584 0.006 0.000 1.187 12 A CA 1.089 53.126 52.037 0.000 0.000 0.823 12 A CB -0.949 18.050 19.000 -0.000 0.000 0.846 12 A HN 1.873 10.024 8.150 -0.000 0.000 0.486 13 G N -0.820 107.980 108.800 0.002 0.000 2.198 13 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.260 13 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.260 13 G C -0.093 174.812 174.900 0.008 0.000 1.025 13 G CA 0.485 45.588 45.100 0.006 0.000 0.769 13 G HN 0.482 8.772 8.290 -0.000 0.000 0.507 14 L N 0.232 121.457 121.223 0.003 0.000 2.296 14 L HA 0.619 4.958 4.340 -0.002 0.000 0.286 14 L C 0.236 177.107 176.870 0.002 0.000 1.023 14 L CA -0.824 54.020 54.840 0.007 0.000 0.812 14 L CB 1.875 43.937 42.059 0.005 0.000 1.223 14 L HN 0.143 8.373 8.230 -0.000 0.000 0.421 15 E N 3.834 124.039 120.200 0.008 0.000 2.191 15 E HA 0.457 4.806 4.350 -0.002 0.000 0.278 15 E C -0.454 176.153 176.600 0.011 0.000 0.972 15 E CA -0.657 55.747 56.400 0.006 0.000 0.804 15 E CB 1.852 31.556 29.700 0.008 0.000 1.110 15 E HN 0.458 8.818 8.360 -0.000 0.000 0.394 16 L N 5.891 127.118 121.223 0.007 0.000 2.410 16 L HA 0.341 4.680 4.340 -0.002 0.000 0.273 16 L C -1.453 175.427 176.870 0.017 0.000 1.152 16 L CA -1.432 53.416 54.840 0.013 0.000 0.855 16 L CB 0.617 42.681 42.059 0.008 0.000 1.129 16 L HN 0.564 8.794 8.230 -0.000 0.000 0.463 17 P HA 0.090 4.510 4.420 -0.000 0.000 0.274 17 P C -0.539 176.769 177.300 0.013 0.000 1.256 17 P CA -0.515 62.601 63.100 0.027 0.000 0.795 17 P CB 0.524 32.256 31.700 0.054 0.000 1.038 18 E N -0.674 119.523 120.200 -0.005 0.000 2.392 18 E HA 0.128 4.477 4.350 -0.002 0.000 0.264 18 E C 0.099 176.685 176.600 -0.024 0.000 1.024 18 E CA -0.495 55.893 56.400 -0.020 0.000 0.903 18 E CB 0.208 29.884 29.700 -0.041 0.000 0.963 18 E HN 0.258 8.618 8.360 -0.000 0.000 0.432 19 V N 2.136 122.043 119.914 -0.012 0.000 2.521 19 V HA 0.361 4.480 4.120 -0.002 0.000 0.286 19 V C 0.802 176.874 176.094 -0.036 0.000 1.034 19 V CA -0.135 62.167 62.300 0.004 0.000 1.045 19 V CB 0.547 32.388 31.823 0.029 0.000 0.974 19 V HN 0.923 9.113 8.190 -0.000 0.000 0.480 20 A N 4.747 127.543 122.820 -0.040 0.000 2.366 20 A HA 0.697 5.016 4.320 -0.002 0.000 0.249 20 A C 0.680 178.236 177.584 -0.046 0.000 1.084 20 A CA 0.172 52.136 52.037 -0.122 0.000 0.794 20 A CB 0.300 19.212 19.000 -0.147 0.000 1.034 20 A HN 1.322 9.472 8.150 -0.000 0.000 0.491 21 A N 0.755 123.523 122.820 -0.088 0.000 2.351 21 A HA 0.581 4.900 4.320 -0.002 0.000 0.257 21 A C 0.904 178.452 177.584 -0.061 0.000 1.087 21 A CA 0.133 52.123 52.037 -0.079 0.000 0.798 21 A CB -0.282 18.658 19.000 -0.099 0.000 1.033 21 A HN 2.251 10.401 8.150 -0.000 0.000 0.488 22 A N 0.837 123.566 122.820 -0.151 0.000 2.520 22 A HA 0.345 4.664 4.320 -0.002 0.000 0.235 22 A C 0.855 178.324 177.584 -0.192 0.000 1.065 22 A CA -0.080 51.764 52.037 -0.321 0.000 0.764 22 A CB -0.180 18.296 19.000 -0.872 0.000 1.002 22 A HN 0.914 9.064 8.150 -0.000 0.000 0.502 23 L N 1.503 122.734 121.223 0.013 0.000 2.599 23 L HA 0.238 4.577 4.340 -0.002 0.000 0.230 23 L C 1.223 178.157 176.870 0.107 0.000 1.141 23 L CA 0.663 55.569 54.840 0.111 0.000 0.877 23 L CB -0.826 41.386 42.059 0.256 0.000 1.009 23 L HN 0.915 9.145 8.230 -0.000 0.000 0.447 24 G N -1.244 107.540 108.800 -0.027 0.000 2.570 24 G HA2 0.122 4.081 3.960 -0.002 0.000 0.310 24 G HA3 0.122 4.081 3.960 -0.002 0.000 0.310 24 G C -0.910 173.913 174.900 -0.128 0.000 1.266 24 G CA -0.586 44.551 45.100 0.061 0.000 0.825 24 G HN -0.102 8.188 8.290 -0.000 0.000 0.483 25 N N 1.001 119.729 118.700 0.047 0.000 3.250 25 N HA 0.313 5.052 4.740 -0.002 0.000 0.307 25 N C -1.113 174.438 175.510 0.068 0.000 1.355 25 N CA 0.046 53.094 53.050 -0.004 0.000 1.192 25 N CB -0.193 38.308 38.487 0.023 0.000 1.478 25 N HN 0.535 8.915 8.380 -0.000 0.000 0.543 26 Y N -2.064 118.236 120.300 0.000 0.000 2.609 26 Y HA 0.577 5.126 4.550 -0.001 0.000 0.342 26 Y C -0.269 175.618 175.900 -0.022 0.000 1.058 26 Y CA -1.386 56.711 58.100 -0.004 0.000 1.055 26 Y CB 0.940 39.409 38.460 0.015 0.000 1.292 26 Y HN -0.208 8.072 8.280 -0.000 0.000 0.476 27 E N 2.875 123.158 120.200 0.138 0.000 2.301 27 E HA 0.201 4.551 4.350 -0.002 0.000 0.275 27 E C -1.923 174.734 176.600 0.095 0.000 1.030 27 E CA -2.327 54.066 56.400 -0.011 0.000 0.852 27 E CB 1.303 30.947 29.700 -0.094 0.000 1.060 27 E HN 0.530 8.890 8.360 -0.000 0.000 0.401 28 P HA -0.126 4.294 4.420 -0.000 0.000 0.221 28 P C -0.173 177.241 177.300 0.190 0.000 1.145 28 P CA 1.418 64.592 63.100 0.123 0.000 0.795 28 P CB -0.036 31.731 31.700 0.112 0.000 0.775 29 Y N -2.790 117.543 120.300 0.054 0.000 2.638 29 Y HA 0.663 5.212 4.550 -0.002 0.000 0.335 29 Y C -0.692 175.230 175.900 0.036 0.000 1.155 29 Y CA -1.582 56.532 58.100 0.024 0.000 1.046 29 Y CB 0.584 39.042 38.460 -0.003 0.000 1.303 29 Y HN -0.172 8.108 8.280 -0.000 0.000 0.460 30 S N 1.499 117.310 115.700 0.185 0.000 2.627 30 S HA 0.879 5.348 4.470 -0.002 0.000 0.283 30 S C -1.447 173.275 174.600 0.202 0.000 1.127 30 S CA -0.833 57.443 58.200 0.126 0.000 0.863 30 S CB 2.074 65.315 63.200 0.069 0.000 1.121 30 S HN 0.762 9.072 8.310 -0.000 0.000 0.479 31 I N 1.197 121.862 120.570 0.159 0.000 2.533 31 I HA 0.585 4.754 4.170 -0.002 0.000 0.290 31 I C -1.315 174.867 176.117 0.108 0.000 1.056 31 I CA -1.043 60.346 61.300 0.148 0.000 1.057 31 I CB 2.148 40.240 38.000 0.154 0.000 1.240 31 I HN 0.549 8.759 8.210 -0.000 0.000 0.423 32 V N 6.696 126.675 119.914 0.108 0.000 2.443 32 V HA 0.787 4.906 4.120 -0.002 0.000 0.293 32 V C 0.603 176.744 176.094 0.077 0.000 1.021 32 V CA 0.802 63.152 62.300 0.084 0.000 0.848 32 V CB 0.806 32.680 31.823 0.084 0.000 0.998 32 V HN 1.071 9.261 8.190 -0.000 0.000 0.424 33 G N 5.827 114.662 108.800 0.059 0.000 2.634 33 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.318 33 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.318 33 G C 1.054 175.987 174.900 0.055 0.000 1.207 33 G CA 1.156 46.284 45.100 0.047 0.000 0.987 33 G HN 2.067 10.357 8.290 -0.000 0.000 0.547 34 S N 0.184 115.915 115.700 0.052 0.000 2.557 34 S HA 0.436 4.905 4.470 -0.002 0.000 0.223 34 S C 0.627 175.286 174.600 0.098 0.000 0.969 34 S CA 0.805 59.041 58.200 0.059 0.000 0.927 34 S CB 0.438 63.659 63.200 0.035 0.000 0.806 34 S HN 0.707 9.017 8.310 -0.000 0.000 0.489 35 Q N 1.351 121.228 119.800 0.127 0.000 2.347 35 Q HA 0.614 4.953 4.340 -0.002 0.000 0.262 35 Q C -0.974 175.142 176.000 0.194 0.000 0.980 35 Q CA -0.654 55.280 55.803 0.219 0.000 0.867 35 Q CB 1.829 30.716 28.738 0.247 0.000 1.242 35 Q HN 0.404 8.674 8.270 -0.000 0.000 0.453 39 S N -0.341 115.398 115.700 0.064 0.000 2.632 39 S HA 0.717 5.186 4.470 -0.002 0.000 0.267 39 S C 1.053 175.476 174.600 -0.295 0.000 1.193 39 S CA -0.232 58.016 58.200 0.078 0.000 1.003 39 S CB 0.125 63.447 63.200 0.204 0.000 1.073 39 S HN 1.194 9.504 8.310 -0.000 0.000 0.553 40 G N 0.707 109.198 108.800 -0.516 0.000 2.406 40 G HA2 0.382 4.341 3.960 -0.002 0.000 0.251 40 G HA3 0.382 4.341 3.960 -0.002 0.000 0.251 40 G C -0.774 173.744 174.900 -0.637 0.000 1.271 40 G CA -0.317 44.088 45.100 -1.159 0.000 0.859 40 G HN 0.374 8.664 8.290 -0.000 0.000 0.540 41 Q N 1.092 120.478 119.800 -0.690 0.000 2.333 41 Q HA 0.458 4.797 4.340 -0.002 0.000 0.267 41 Q C -1.065 174.689 176.000 -0.411 0.000 1.012 41 Q CA -0.403 55.208 55.803 -0.319 0.000 0.824 41 Q CB 2.400 31.024 28.738 -0.191 0.000 1.290 41 Q HN 0.485 8.755 8.270 -0.000 0.000 0.449 42 F N 2.374 122.278 119.950 -0.077 0.000 2.497 42 F HA 0.416 4.942 4.527 -0.001 0.000 0.331 42 F C -1.706 173.981 175.800 -0.189 0.000 1.060 42 F CA -2.334 55.543 58.000 -0.205 0.000 0.989 42 F CB 1.253 39.975 39.000 -0.463 0.000 1.245 42 F HN 0.290 8.590 8.300 -0.000 0.000 0.486 43 P HA 0.089 4.509 4.420 -0.000 0.000 0.238 43 P C -1.394 175.918 177.300 0.020 0.000 1.794 43 P CA 0.141 63.266 63.100 0.042 0.000 1.088 43 P CB -0.616 31.144 31.700 0.100 0.000 1.923 44 Y N 2.142 122.519 120.300 0.128 0.000 2.310 44 Y HA 0.476 5.025 4.550 -0.002 0.000 0.326 44 Y C 0.569 176.502 175.900 0.054 0.000 1.151 44 Y CA -0.650 57.495 58.100 0.074 0.000 1.195 44 Y CB 1.532 40.026 38.460 0.056 0.000 1.210 44 Y HN 0.142 8.422 8.280 -0.000 0.000 0.483 45 L N 3.847 125.202 121.223 0.220 0.000 2.439 45 L HA 0.387 4.726 4.340 -0.002 0.000 0.270 45 L C -0.760 176.163 176.870 0.088 0.000 0.972 45 L CA -0.612 54.302 54.840 0.123 0.000 0.836 45 L CB 1.557 43.664 42.059 0.081 0.000 1.255 45 L HN 0.685 8.915 8.230 -0.000 0.000 0.404 46 Q N 4.101 123.934 119.800 0.054 0.000 2.453 46 Q HA -0.224 4.115 4.340 -0.002 0.000 0.294 46 Q C 1.048 177.053 176.000 0.009 0.000 1.295 46 Q CA 1.220 57.036 55.803 0.021 0.000 0.853 46 Q CB -1.877 26.871 28.738 0.018 0.000 1.193 46 Q HN 1.431 9.701 8.270 -0.000 0.000 0.461 47 G N -1.696 107.099 108.800 -0.009 0.000 2.189 47 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.267 47 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.267 47 G C 0.027 174.953 174.900 0.044 0.000 0.975 47 G CA 0.796 45.846 45.100 -0.083 0.000 0.644 47 G HN 0.291 8.581 8.290 -0.000 0.000 0.537 48 K N -0.656 119.835 120.400 0.152 0.000 2.206 48 K HA 0.644 4.963 4.320 -0.002 0.000 0.264 48 K C -0.012 176.733 176.600 0.242 0.000 0.967 48 K CA -0.779 55.608 56.287 0.166 0.000 0.844 48 K CB 1.883 34.422 32.500 0.064 0.000 1.099 48 K HN 0.649 8.899 8.250 -0.000 0.000 0.441 49 L N 3.883 125.200 121.223 0.157 0.000 2.407 49 L HA 0.211 4.550 4.340 -0.002 0.000 0.282 49 L C 0.780 177.611 176.870 -0.066 0.000 1.110 49 L CA 0.084 54.870 54.840 -0.091 0.000 0.863 49 L CB 0.034 41.979 42.059 -0.190 0.000 1.207 49 L HN 0.675 8.905 8.230 -0.000 0.000 0.454 50 L N 5.875 127.041 121.223 -0.095 0.000 2.341 50 L HA 0.129 4.468 4.340 -0.002 0.000 0.214 50 L C -0.389 176.167 176.870 -0.524 0.000 1.115 50 L CA 0.950 55.618 54.840 -0.287 0.000 0.820 50 L CB -0.331 41.516 42.059 -0.354 0.000 0.944 50 L HN 0.566 8.796 8.230 -0.000 0.000 0.452 51 Y N -0.380 119.849 120.300 -0.117 0.000 2.332 51 Y HA 0.555 5.104 4.550 -0.001 0.000 0.326 51 Y C -0.410 175.444 175.900 -0.078 0.000 0.978 51 Y CA -0.799 57.145 58.100 -0.260 0.000 1.205 51 Y CB 0.997 39.144 38.460 -0.522 0.000 1.131 51 Y HN -0.023 8.257 8.280 -0.000 0.000 0.462 52 Q N 2.732 122.692 119.800 0.267 0.000 2.337 52 Q HA 0.699 5.038 4.340 -0.002 0.000 0.264 52 Q C -0.065 176.163 176.000 0.382 0.000 1.007 52 Q CA -0.656 55.297 55.803 0.251 0.000 0.727 52 Q CB 2.359 31.184 28.738 0.145 0.000 1.256 52 Q HN 0.963 9.233 8.270 -0.000 0.000 0.467 53 G N 1.623 110.633 108.800 0.350 0.000 2.373 53 G HA2 0.004 3.963 3.960 -0.002 0.000 0.250 53 G HA3 0.004 3.963 3.960 -0.002 0.000 0.250 53 G C -1.931 173.144 174.900 0.291 0.000 1.304 53 G CA -0.751 44.528 45.100 0.298 0.000 0.948 53 G HN 0.406 8.696 8.290 -0.000 0.000 0.474 54 Q N -0.456 119.495 119.800 0.252 0.000 2.356 54 Q HA 0.652 4.991 4.340 -0.002 0.000 0.270 54 Q C -1.110 175.023 176.000 0.221 0.000 1.058 54 Q CA -0.887 55.036 55.803 0.200 0.000 0.802 54 Q CB 2.248 31.073 28.738 0.144 0.000 1.303 54 Q HN 0.694 8.964 8.270 -0.000 0.000 0.444 55 L N 3.705 125.046 121.223 0.197 0.000 2.499 55 L HA 0.281 4.620 4.340 -0.002 0.000 0.273 55 L C 1.129 178.088 176.870 0.149 0.000 1.195 55 L CA 2.417 57.366 54.840 0.181 0.000 0.882 55 L CB 0.491 42.634 42.059 0.139 0.000 1.133 55 L HN 0.970 9.200 8.230 -0.000 0.000 0.483 56 G N 2.637 111.506 108.800 0.116 0.000 2.241 56 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.244 56 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.244 56 G C 0.699 175.563 174.900 -0.060 0.000 0.998 56 G CA 0.479 45.617 45.100 0.063 0.000 0.621 56 G HN 1.169 9.459 8.290 -0.000 0.000 0.519 57 A N -0.485 122.295 122.820 -0.067 0.000 1.969 57 A HA 0.465 4.785 4.320 -0.002 0.000 0.205 57 A C 1.723 179.223 177.584 -0.140 0.000 1.364 57 A CA 1.702 53.635 52.037 -0.173 0.000 0.756 57 A CB 0.153 19.063 19.000 -0.149 0.000 0.988 57 A HN 0.235 8.385 8.150 -0.000 0.000 0.490 58 D N -2.037 118.276 120.400 -0.145 0.000 2.380 58 D HA 0.192 4.831 4.640 -0.002 0.000 0.212 58 D C -0.763 175.173 176.300 -0.607 0.000 1.021 58 D CA 0.739 54.517 54.000 -0.371 0.000 0.884 58 D CB 0.437 40.975 40.800 -0.437 0.000 1.001 58 D HN 0.410 8.780 8.370 -0.000 0.000 0.506 59 Y N 0.490 120.825 120.300 0.058 0.000 2.477 59 Y HA 0.237 4.786 4.550 -0.002 0.000 0.347 59 Y C 0.719 176.655 175.900 0.059 0.000 0.981 59 Y CA -1.271 56.878 58.100 0.081 0.000 1.033 59 Y CB 1.539 40.068 38.460 0.115 0.000 1.245 59 Y HN -0.288 7.992 8.280 -0.000 0.000 0.455 60 T N -2.227 112.456 114.554 0.214 0.000 2.788 60 T HA 0.244 4.594 4.350 -0.002 0.000 0.287 60 T C 1.153 175.936 174.700 0.139 0.000 1.007 60 T CA -0.604 61.578 62.100 0.136 0.000 1.005 60 T CB 0.829 69.759 68.868 0.103 0.000 1.012 60 T HN 0.394 8.634 8.240 -0.000 0.000 0.530 61 V N 1.627 121.603 119.914 0.103 0.000 2.343 61 V HA -0.189 3.930 4.120 -0.002 0.000 0.247 61 V C 3.138 179.293 176.094 0.103 0.000 1.051 61 V CA 2.396 64.757 62.300 0.100 0.000 1.036 61 V CB -1.416 30.456 31.823 0.081 0.000 0.654 61 V HN 1.100 9.290 8.190 -0.000 0.000 0.451 62 S N -0.037 115.710 115.700 0.078 0.000 2.402 62 S HA -0.222 4.247 4.470 -0.002 0.000 0.229 62 S C 1.773 176.439 174.600 0.109 0.000 1.021 62 S CA 1.514 59.751 58.200 0.061 0.000 0.974 62 S CB -0.456 62.752 63.200 0.013 0.000 0.800 62 S HN 0.722 9.032 8.310 -0.000 0.000 0.484 63 E N 1.518 121.791 120.200 0.122 0.000 2.072 63 E HA -0.016 4.333 4.350 -0.002 0.000 0.191 63 E C 2.361 178.899 176.600 -0.103 0.000 0.985 63 E CA 0.830 57.302 56.400 0.120 0.000 0.801 63 E CB -0.680 29.200 29.700 0.300 0.000 0.750 63 E HN 0.701 9.061 8.360 -0.000 0.000 0.452 64 G N 0.632 109.408 108.800 -0.039 0.000 2.418 64 G HA2 -0.317 3.643 3.960 -0.002 0.000 0.217 64 G HA3 -0.317 3.643 3.960 -0.002 0.000 0.217 64 G C 1.391 176.226 174.900 -0.108 0.000 1.158 64 G CA 0.885 45.911 45.100 -0.123 0.000 0.771 64 G HN 0.267 8.557 8.290 -0.000 0.000 0.545 65 Y N 2.017 122.253 120.300 -0.107 0.000 2.128 65 Y HA -0.086 4.463 4.550 -0.002 0.000 0.284 65 Y C 2.944 178.774 175.900 -0.117 0.000 1.154 65 Y CA 1.697 59.748 58.100 -0.081 0.000 1.149 65 Y CB -0.432 38.007 38.460 -0.035 0.000 0.976 65 Y HN 0.249 8.529 8.280 -0.000 0.000 0.505 66 A N 0.320 123.214 122.820 0.124 0.000 1.933 66 A HA -0.128 4.191 4.320 -0.002 0.000 0.218 66 A C 2.408 179.855 177.584 -0.229 0.000 1.175 66 A CA 1.925 53.980 52.037 0.031 0.000 0.628 66 A CB -1.485 17.582 19.000 0.111 0.000 0.814 66 A HN 0.623 8.773 8.150 -0.000 0.000 0.444 67 A N -1.050 121.404 122.820 -0.609 0.000 1.898 67 A HA -0.155 4.164 4.320 -0.002 0.000 0.216 67 A C 2.281 179.650 177.584 -0.359 0.000 1.181 67 A CA 1.657 53.205 52.037 -0.815 0.000 0.620 67 A CB -1.216 17.091 19.000 -1.156 0.000 0.819 67 A HN 0.601 8.751 8.150 -0.000 0.000 0.442 68 C N -1.250 117.868 119.300 -0.304 0.000 2.435 68 C HA 0.006 4.465 4.460 -0.002 0.000 0.279 68 C C 2.754 177.614 174.990 -0.217 0.000 1.321 68 C CA 0.977 59.856 59.018 -0.232 0.000 1.752 68 C CB -1.309 26.295 27.740 -0.226 0.000 1.959 68 C HN 0.706 8.936 8.230 -0.000 0.000 0.500 69 R N 0.553 120.902 120.500 -0.252 0.000 2.073 69 R HA -0.142 4.197 4.340 -0.002 0.000 0.234 69 R C 2.113 178.366 176.300 -0.078 0.000 1.134 69 R CA 1.472 57.467 56.100 -0.176 0.000 0.952 69 R CB -0.450 29.760 30.300 -0.151 0.000 0.850 69 R HN 0.411 8.681 8.270 -0.000 0.000 0.433 70 L N 0.732 121.925 121.223 -0.049 0.000 2.056 70 L HA 0.001 4.340 4.340 -0.002 0.000 0.207 70 L C 2.275 179.151 176.870 0.011 0.000 1.078 70 L CA 2.079 56.931 54.840 0.020 0.000 0.749 70 L CB -0.746 41.371 42.059 0.097 0.000 0.901 70 L HN 0.264 8.494 8.230 -0.000 0.000 0.433 71 A N -1.683 121.115 122.820 -0.037 0.000 1.940 71 A HA -0.214 4.105 4.320 -0.002 0.000 0.219 71 A C 2.248 179.799 177.584 -0.056 0.000 1.176 71 A CA 2.327 54.334 52.037 -0.050 0.000 0.631 71 A CB -1.129 17.801 19.000 -0.117 0.000 0.814 71 A HN 0.512 8.662 8.150 -0.000 0.000 0.446 72 T N -0.204 114.309 114.554 -0.069 0.000 2.857 72 T HA -0.064 4.285 4.350 -0.002 0.000 0.266 72 T C 1.788 176.479 174.700 -0.015 0.000 1.048 72 T CA 1.252 63.315 62.100 -0.061 0.000 1.139 72 T CB -0.281 68.538 68.868 -0.082 0.000 0.874 72 T HN 0.289 8.529 8.240 -0.000 0.000 0.455 73 L N 2.076 123.299 121.223 0.001 0.000 2.046 73 L HA -0.052 4.287 4.340 -0.002 0.000 0.208 73 L C 2.094 178.986 176.870 0.036 0.000 1.077 73 L CA 1.628 56.483 54.840 0.025 0.000 0.747 73 L CB -0.739 41.339 42.059 0.030 0.000 0.896 73 L HN 0.203 8.433 8.230 -0.000 0.000 0.432 74 N N -0.335 118.393 118.700 0.046 0.000 2.069 74 N HA -0.194 4.545 4.740 -0.002 0.000 0.191 74 N C 1.773 177.305 175.510 0.037 0.000 1.031 74 N CA 1.572 54.663 53.050 0.069 0.000 0.852 74 N CB -0.174 38.391 38.487 0.130 0.000 1.018 74 N HN 0.510 8.890 8.380 -0.000 0.000 0.423 75 A N 1.535 124.354 122.820 -0.003 0.000 1.940 75 A HA -0.104 4.215 4.320 -0.002 0.000 0.219 75 A C 2.247 179.823 177.584 -0.013 0.000 1.176 75 A CA 0.990 53.005 52.037 -0.036 0.000 0.631 75 A CB -0.613 18.334 19.000 -0.087 0.000 0.814 75 A HN 0.213 8.363 8.150 -0.000 0.000 0.446 76 I N -0.370 120.216 120.570 0.026 0.000 2.315 76 I HA -0.251 3.918 4.170 -0.002 0.000 0.248 76 I C 2.939 179.086 176.117 0.051 0.000 1.117 76 I CA 0.897 62.246 61.300 0.082 0.000 1.404 76 I CB -0.335 37.748 38.000 0.138 0.000 1.071 76 I HN 0.356 8.566 8.210 -0.000 0.000 0.419 77 A N 0.292 123.132 122.820 0.034 0.000 1.940 77 A HA -0.305 4.014 4.320 -0.002 0.000 0.219 77 A C 2.248 179.840 177.584 0.012 0.000 1.176 77 A CA 2.058 54.110 52.037 0.024 0.000 0.631 77 A CB -0.608 18.410 19.000 0.029 0.000 0.814 77 A HN 0.417 8.567 8.150 -0.000 0.000 0.446 78 Q N -0.045 119.761 119.800 0.010 0.000 2.079 78 Q HA -0.049 4.290 4.340 -0.002 0.000 0.200 78 Q C 1.844 177.794 176.000 -0.084 0.000 0.974 78 Q CA 1.651 57.455 55.803 0.002 0.000 0.840 78 Q CB -0.474 28.276 28.738 0.020 0.000 0.898 78 Q HN 0.664 8.934 8.270 -0.000 0.000 0.430 79 L N 0.031 121.204 121.223 -0.083 0.000 2.056 79 L HA -0.152 4.187 4.340 -0.002 0.000 0.207 79 L C 2.483 179.294 176.870 -0.098 0.000 1.078 79 L CA 1.587 56.350 54.840 -0.127 0.000 0.749 79 L CB -0.467 41.557 42.059 -0.059 0.000 0.901 79 L HN 0.222 8.452 8.230 -0.000 0.000 0.433 80 K N 0.088 120.471 120.400 -0.029 0.000 2.097 80 K HA -0.242 4.077 4.320 -0.002 0.000 0.206 80 K C 2.219 178.797 176.600 -0.038 0.000 1.049 80 K CA 1.297 57.575 56.287 -0.015 0.000 0.933 80 K CB -0.024 32.479 32.500 0.005 0.000 0.717 80 K HN 0.225 8.475 8.250 -0.000 0.000 0.442 81 Q N -0.309 119.465 119.800 -0.043 0.000 2.084 81 Q HA -0.154 4.185 4.340 -0.002 0.000 0.202 81 Q C 1.882 177.843 176.000 -0.064 0.000 0.978 81 Q CA 1.501 57.291 55.803 -0.022 0.000 0.844 81 Q CB -0.136 28.617 28.738 0.026 0.000 0.898 81 Q HN 0.457 8.727 8.270 -0.000 0.000 0.426 82 A N -0.486 122.184 122.820 -0.249 0.000 1.898 82 A HA -0.151 4.168 4.320 -0.002 0.000 0.216 82 A C 2.089 179.560 177.584 -0.189 0.000 1.181 82 A CA 1.417 53.185 52.037 -0.449 0.000 0.620 82 A CB -0.472 17.849 19.000 -1.130 0.000 0.819 82 A HN 0.590 8.740 8.150 -0.000 0.000 0.442 83 C N -2.710 116.511 119.300 -0.131 0.000 2.791 83 C HA 0.500 4.959 4.460 -0.002 0.000 0.288 83 C C 2.291 177.270 174.990 -0.019 0.000 1.271 83 C CA 0.108 59.092 59.018 -0.057 0.000 1.726 83 C CB -0.251 27.466 27.740 -0.038 0.000 2.145 83 C HN 0.966 9.196 8.230 -0.000 0.000 0.572 84 G N 0.773 109.562 108.800 -0.018 0.000 3.444 84 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.222 84 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.222 84 G C -0.121 174.781 174.900 0.003 0.000 1.358 84 G CA 0.438 45.537 45.100 -0.002 0.000 0.880 84 G HN 0.468 8.758 8.290 -0.000 0.000 0.555 85 E N 0.627 120.832 120.200 0.009 0.000 2.191 85 E HA 0.565 4.914 4.350 -0.002 0.000 0.263 85 E C 1.190 177.810 176.600 0.034 0.000 0.881 85 E CA -0.613 55.796 56.400 0.014 0.000 0.757 85 E CB 1.629 31.338 29.700 0.014 0.000 1.147 85 E HN 0.328 8.688 8.360 -0.000 0.000 0.414 86 L N 1.085 122.334 121.223 0.042 0.000 2.362 86 L HA -0.135 4.204 4.340 -0.002 0.000 0.219 86 L C 1.867 178.820 176.870 0.140 0.000 1.134 86 L CA 0.664 55.572 54.840 0.113 0.000 0.807 86 L CB -0.128 41.980 42.059 0.081 0.000 0.927 86 L HN 0.329 8.559 8.230 -0.000 0.000 0.447 87 S N -0.194 115.547 115.700 0.069 0.000 2.440 87 S HA -0.147 4.322 4.470 -0.002 0.000 0.238 87 S C 1.912 176.558 174.600 0.077 0.000 1.010 87 S CA 0.995 59.237 58.200 0.070 0.000 0.972 87 S CB -0.222 62.999 63.200 0.035 0.000 0.774 87 S HN 0.440 8.750 8.310 -0.000 0.000 0.501 88 R N 0.392 120.933 120.500 0.068 0.000 2.235 88 R HA 0.136 4.475 4.340 -0.002 0.000 0.213 88 R C 0.153 176.489 176.300 0.061 0.000 1.059 88 R CA 0.441 56.573 56.100 0.053 0.000 0.997 88 R CB -0.241 30.081 30.300 0.036 0.000 0.884 88 R HN 0.375 8.645 8.270 -0.000 0.000 0.462 89 I N 1.903 122.527 120.570 0.090 0.000 2.436 89 I HA -0.046 4.123 4.170 -0.002 0.000 0.289 89 I C 1.175 177.338 176.117 0.076 0.000 1.083 89 I CA 0.224 61.565 61.300 0.069 0.000 1.372 89 I CB 1.120 39.148 38.000 0.047 0.000 1.408 89 I HN 0.029 8.239 8.210 -0.000 0.000 0.516 90 K N 5.327 125.763 120.400 0.060 0.000 2.057 90 K HA -0.086 4.233 4.320 -0.002 0.000 0.206 90 K C 0.061 176.699 176.600 0.064 0.000 1.050 90 K CA 1.097 57.421 56.287 0.062 0.000 0.935 90 K CB 0.064 32.596 32.500 0.053 0.000 0.715 90 K HN 0.696 8.946 8.250 -0.000 0.000 0.439 91 Q N -0.260 119.574 119.800 0.057 0.000 2.479 91 Q HA 0.302 4.641 4.340 -0.002 0.000 0.276 91 Q C -1.226 174.770 176.000 -0.006 0.000 0.989 91 Q CA -0.669 55.162 55.803 0.046 0.000 0.864 91 Q CB 1.072 29.875 28.738 0.107 0.000 1.444 91 Q HN -0.136 8.134 8.270 -0.000 0.000 0.388 92 I N 3.983 124.471 120.570 -0.138 0.000 2.269 92 I HA 0.079 4.248 4.170 -0.002 0.000 0.293 92 I C 0.118 176.204 176.117 -0.052 0.000 1.106 92 I CA -0.338 60.829 61.300 -0.221 0.000 1.248 92 I CB -0.868 36.886 38.000 -0.411 0.000 1.444 92 I HN 0.808 9.018 8.210 -0.000 0.000 0.497 93 Y N 4.382 124.692 120.300 0.016 0.000 2.517 93 Y HA 0.374 4.923 4.550 -0.001 0.000 0.281 93 Y C 0.855 176.794 175.900 0.065 0.000 1.125 93 Y CA -0.503 57.621 58.100 0.040 0.000 1.283 93 Y CB 0.021 38.490 38.460 0.014 0.000 1.042 93 Y HN 0.454 8.734 8.280 -0.000 0.000 0.547 94 R N 0.980 121.335 120.500 -0.241 0.000 2.566 94 R HA 0.523 4.862 4.340 -0.002 0.000 0.271 94 R C -2.504 173.798 176.300 0.002 0.000 1.071 94 R CA -0.895 55.140 56.100 -0.108 0.000 0.915 94 R CB 1.512 31.611 30.300 -0.336 0.000 1.228 94 R HN 0.270 8.540 8.270 -0.000 0.000 0.449 95 L N 2.339 123.575 121.223 0.023 0.000 2.341 95 L HA 0.631 4.970 4.340 -0.002 0.000 0.278 95 L C -1.232 175.696 176.870 0.097 0.000 1.005 95 L CA 0.067 54.914 54.840 0.011 0.000 0.818 95 L CB 1.938 43.893 42.059 -0.173 0.000 1.259 95 L HN 0.758 8.988 8.230 -0.000 0.000 0.418 96 E N 3.812 124.148 120.200 0.225 0.000 2.218 96 E HA 0.682 5.031 4.350 -0.002 0.000 0.263 96 E C -0.767 176.037 176.600 0.339 0.000 0.879 96 E CA -0.775 55.770 56.400 0.242 0.000 0.762 96 E CB 1.943 31.892 29.700 0.415 0.000 1.166 96 E HN 0.871 9.231 8.360 -0.000 0.000 0.415 97 G N 1.253 110.191 108.800 0.231 0.000 2.542 97 G HA2 0.563 4.522 3.960 -0.002 0.000 0.311 97 G HA3 0.563 4.522 3.960 -0.002 0.000 0.311 97 G C -0.920 174.187 174.900 0.346 0.000 1.298 97 G CA -0.463 44.779 45.100 0.237 0.000 0.973 97 G HN 0.283 8.573 8.290 -0.000 0.000 0.487 98 V N 1.655 121.749 119.914 0.300 0.000 2.604 98 V HA 0.658 4.777 4.120 -0.002 0.000 0.305 98 V C -0.496 175.680 176.094 0.136 0.000 1.043 98 V CA -0.672 61.794 62.300 0.276 0.000 0.888 98 V CB 1.436 33.386 31.823 0.211 0.000 0.995 98 V HN 0.616 8.806 8.190 -0.000 0.000 0.429 99 L N 3.039 124.336 121.223 0.123 0.000 2.354 99 L HA 0.585 4.924 4.340 -0.002 0.000 0.264 99 L C -0.209 176.691 176.870 0.049 0.000 1.008 99 L CA -0.471 54.410 54.840 0.068 0.000 0.819 99 L CB 2.031 44.134 42.059 0.073 0.000 1.339 99 L HN 0.569 8.799 8.230 -0.000 0.000 0.420 100 N N 1.260 119.991 118.700 0.052 0.000 2.414 100 N HA 0.518 5.257 4.740 -0.002 0.000 0.256 100 N C -1.512 174.030 175.510 0.053 0.000 1.029 100 N CA -0.116 52.965 53.050 0.052 0.000 0.948 100 N CB 1.122 39.656 38.487 0.079 0.000 1.102 100 N HN 0.327 8.707 8.380 -0.000 0.000 0.496 101 V N 3.826 123.747 119.914 0.011 0.000 2.638 101 V HA 0.224 4.343 4.120 -0.002 0.000 0.306 101 V C 0.134 176.250 176.094 0.037 0.000 1.052 101 V CA -1.009 61.295 62.300 0.006 0.000 0.885 101 V CB 1.432 33.163 31.823 -0.154 0.000 0.999 101 V HN 0.693 8.883 8.190 -0.000 0.000 0.424 102 H N 2.378 121.450 119.070 0.004 0.000 2.707 102 H HA 0.064 4.619 4.556 -0.001 0.000 0.359 102 H C 1.140 176.469 175.328 0.002 0.000 1.113 102 H CA 0.544 56.597 56.048 0.008 0.000 1.422 102 H CB 1.784 31.558 29.762 0.020 0.000 1.443 102 H HN 0.626 8.906 8.280 -0.000 0.000 0.591 103 Q N 2.054 121.529 119.800 -0.543 0.000 2.197 103 Q HA -0.154 4.185 4.340 -0.002 0.000 0.207 103 Q C 2.355 178.324 176.000 -0.051 0.000 0.984 103 Q CA 1.594 57.239 55.803 -0.262 0.000 0.869 103 Q CB -0.410 28.154 28.738 -0.291 0.000 0.906 103 Q HN 0.841 9.111 8.270 -0.000 0.000 0.426 104 S N -2.174 113.608 115.700 0.137 0.000 2.603 104 S HA 0.025 4.494 4.470 -0.002 0.000 0.229 104 S C 0.699 175.391 174.600 0.154 0.000 0.972 104 S CA 0.259 58.582 58.200 0.206 0.000 0.935 104 S CB -0.484 62.904 63.200 0.313 0.000 0.769 104 S HN 0.545 8.855 8.310 -0.000 0.000 0.536 105 C N 1.935 121.322 119.300 0.146 0.000 2.364 105 C HA 0.736 5.195 4.460 -0.002 0.000 0.324 105 C C 0.549 175.628 174.990 0.149 0.000 1.234 105 C CA -1.258 57.841 59.018 0.135 0.000 1.417 105 C CB 0.098 27.925 27.740 0.146 0.000 2.101 105 C HN 0.670 8.899 8.230 -0.000 0.000 0.466 106 I N 1.935 122.603 120.570 0.164 0.000 3.856 106 I HA 0.465 4.634 4.170 -0.002 0.000 0.330 106 I C 0.707 176.944 176.117 0.200 0.000 1.546 106 I CA 0.248 61.698 61.300 0.250 0.000 1.132 106 I CB -0.025 38.066 38.000 0.151 0.000 1.157 106 I HN 0.414 8.624 8.210 -0.000 0.000 0.440 107 E N 1.977 122.283 120.200 0.177 0.000 2.368 107 E HA 0.006 4.355 4.350 -0.002 0.000 0.188 107 E C 1.375 178.029 176.600 0.090 0.000 1.061 107 E CA 0.053 56.503 56.400 0.082 0.000 0.933 107 E CB -0.351 29.395 29.700 0.075 0.000 1.091 107 E HN 0.689 9.049 8.360 -0.000 0.000 0.458 108 H N -1.013 118.081 119.070 0.040 0.000 2.421 108 H HA 0.029 4.584 4.556 -0.002 0.000 0.298 108 H C -1.115 174.227 175.328 0.024 0.000 1.087 108 H CA 0.387 56.456 56.048 0.036 0.000 1.330 108 H CB -1.659 28.126 29.762 0.038 0.000 1.388 108 H HN 0.099 8.379 8.280 -0.000 0.000 0.526 109 P HA -0.104 4.316 4.420 -0.000 0.000 0.218 109 P C 1.818 179.091 177.300 -0.045 0.000 1.148 109 P CA 1.493 64.482 63.100 -0.185 0.000 0.822 109 P CB 0.034 31.603 31.700 -0.219 0.000 0.784 110 K N -0.686 119.713 120.400 -0.002 0.000 2.097 110 K HA 0.037 4.356 4.320 -0.002 0.000 0.205 110 K C 2.297 178.989 176.600 0.153 0.000 1.050 110 K CA 1.196 57.529 56.287 0.077 0.000 0.938 110 K CB -1.546 30.995 32.500 0.069 0.000 0.718 110 K HN 0.195 8.445 8.250 -0.000 0.000 0.442 111 A N 0.860 123.746 122.820 0.111 0.000 1.877 111 A HA -0.067 4.252 4.320 -0.002 0.000 0.216 111 A C 2.172 179.743 177.584 -0.021 0.000 1.186 111 A CA 1.596 53.687 52.037 0.090 0.000 0.620 111 A CB -0.553 18.490 19.000 0.071 0.000 0.822 111 A HN 0.313 8.463 8.150 -0.000 0.000 0.443 112 L N 0.075 121.288 121.223 -0.016 0.000 2.275 112 L HA -0.115 4.224 4.340 -0.002 0.000 0.215 112 L C 1.192 178.009 176.870 -0.088 0.000 1.119 112 L CA 1.819 56.624 54.840 -0.057 0.000 0.790 112 L CB -0.630 41.416 42.059 -0.022 0.000 0.919 112 L HN 0.304 8.534 8.230 -0.000 0.000 0.443 113 D N -0.497 119.876 120.400 -0.044 0.000 2.265 113 D HA -0.133 4.507 4.640 -0.002 0.000 0.208 113 D C 2.110 178.232 176.300 -0.298 0.000 0.977 113 D CA 1.126 55.112 54.000 -0.023 0.000 0.871 113 D CB -0.223 40.668 40.800 0.152 0.000 0.925 113 D HN 0.495 8.865 8.370 -0.000 0.000 0.485 114 G N 0.787 109.109 108.800 -0.797 0.000 2.442 114 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.219 114 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.219 114 G C 1.694 176.270 174.900 -0.540 0.000 1.141 114 G CA 1.154 45.431 45.100 -1.371 0.000 0.763 114 G HN 0.403 8.693 8.290 -0.000 0.000 0.554 115 A N 0.712 123.342 122.820 -0.316 0.000 1.854 115 A HA 0.079 4.398 4.320 -0.002 0.000 0.214 115 A C 2.714 180.224 177.584 -0.124 0.000 1.192 115 A CA 2.136 54.061 52.037 -0.187 0.000 0.611 115 A CB -0.730 18.180 19.000 -0.150 0.000 0.832 115 A HN 0.291 8.441 8.150 -0.000 0.000 0.442 116 S N 0.392 116.065 115.700 -0.045 0.000 2.370 116 S HA -0.166 4.303 4.470 -0.002 0.000 0.226 116 S C 1.614 176.303 174.600 0.149 0.000 1.033 116 S CA 1.562 59.854 58.200 0.152 0.000 1.011 116 S CB -0.469 62.907 63.200 0.293 0.000 0.852 116 S HN 0.589 8.899 8.310 -0.000 0.000 0.457 117 D N 1.001 121.437 120.400 0.060 0.000 2.144 117 D HA -0.029 4.610 4.640 -0.002 0.000 0.200 117 D C 1.846 178.192 176.300 0.077 0.000 0.978 117 D CA 0.476 54.531 54.000 0.092 0.000 0.833 117 D CB -0.395 40.490 40.800 0.143 0.000 0.961 117 D HN 0.213 8.583 8.370 -0.000 0.000 0.470 118 L N 0.513 121.750 121.223 0.024 0.000 2.093 118 L HA -0.054 4.285 4.340 -0.002 0.000 0.208 118 L C 2.118 179.046 176.870 0.095 0.000 1.085 118 L CA 1.148 56.011 54.840 0.038 0.000 0.755 118 L CB -0.352 41.705 42.059 -0.004 0.000 0.904 118 L HN 0.000 8.230 8.230 -0.000 0.000 0.435 119 L N -1.329 119.952 121.223 0.097 0.000 2.042 119 L HA -0.258 4.082 4.340 -0.002 0.000 0.210 119 L C 2.470 179.498 176.870 0.262 0.000 1.076 119 L CA 1.392 56.342 54.840 0.183 0.000 0.749 119 L CB -0.590 41.457 42.059 -0.020 0.000 0.893 119 L HN 0.305 8.535 8.230 -0.000 0.000 0.432 120 L N -0.544 120.799 121.223 0.200 0.000 2.056 120 L HA -0.202 4.137 4.340 -0.002 0.000 0.207 120 L C 2.628 179.571 176.870 0.122 0.000 1.078 120 L CA 1.199 56.139 54.840 0.166 0.000 0.749 120 L CB -0.472 41.666 42.059 0.130 0.000 0.901 120 L HN 0.323 8.553 8.230 -0.000 0.000 0.433 121 E N 0.495 120.752 120.200 0.095 0.000 2.077 121 E HA -0.235 4.114 4.350 -0.002 0.000 0.193 121 E C 2.135 178.741 176.600 0.011 0.000 0.989 121 E CA 1.290 57.721 56.400 0.051 0.000 0.800 121 E CB 0.221 29.948 29.700 0.046 0.000 0.746 121 E HN 0.328 8.688 8.360 -0.000 0.000 0.452 122 I N -0.343 120.226 120.570 -0.001 0.000 2.585 122 I HA -0.073 4.096 4.170 -0.002 0.000 0.254 122 I C 1.460 177.371 176.117 -0.344 0.000 1.129 122 I CA 0.910 62.097 61.300 -0.189 0.000 1.455 122 I CB -0.673 37.172 38.000 -0.260 0.000 1.111 122 I HN 0.123 8.333 8.210 -0.000 0.000 0.433 123 F N 0.661 120.621 119.950 0.017 0.000 2.721 123 F HA 0.412 4.938 4.527 -0.001 0.000 0.301 123 F C 1.834 177.651 175.800 0.028 0.000 1.096 123 F CA 0.437 58.450 58.000 0.021 0.000 1.308 123 F CB -0.316 38.698 39.000 0.023 0.000 1.086 123 F HN 0.177 8.477 8.300 -0.000 0.000 0.587 124 G N 0.820 109.715 108.800 0.158 0.000 2.611 124 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.301 124 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.301 124 G C 1.170 176.146 174.900 0.125 0.000 1.233 124 G CA 0.575 45.741 45.100 0.111 0.000 0.993 124 G HN 0.200 8.490 8.290 -0.000 0.000 0.553 125 E N 0.626 120.883 120.200 0.094 0.000 2.204 125 E HA -0.031 4.318 4.350 -0.002 0.000 0.195 125 E C 2.876 179.536 176.600 0.099 0.000 0.990 125 E CA 1.556 58.005 56.400 0.081 0.000 0.821 125 E CB -0.624 29.110 29.700 0.057 0.000 0.750 125 E HN 0.875 9.235 8.360 -0.000 0.000 0.477 126 A N 0.572 123.471 122.820 0.133 0.000 2.216 126 A HA 0.019 4.338 4.320 -0.002 0.000 0.214 126 A C 2.117 179.773 177.584 0.120 0.000 1.160 126 A CA 1.259 53.377 52.037 0.135 0.000 0.725 126 A CB -0.368 18.740 19.000 0.180 0.000 0.784 126 A HN 0.249 8.399 8.150 -0.000 0.000 0.472 127 G N -0.893 108.016 108.800 0.181 0.000 3.088 127 G HA2 0.142 4.101 3.960 -0.002 0.000 0.217 127 G HA3 0.142 4.101 3.960 -0.002 0.000 0.217 127 G C 0.642 175.684 174.900 0.237 0.000 1.159 127 G CA -0.549 44.657 45.100 0.176 0.000 0.760 127 G HN 0.397 8.687 8.290 -0.000 0.000 0.550 128 R N 1.887 122.477 120.500 0.149 0.000 2.401 128 R HA 0.263 4.603 4.340 -0.002 0.000 0.299 128 R C -0.380 175.976 176.300 0.093 0.000 1.064 128 R CA 0.073 56.215 56.100 0.070 0.000 1.000 128 R CB 0.213 30.523 30.300 0.016 0.000 0.973 128 R HN 0.554 8.824 8.270 -0.000 0.000 0.438 129 H N -1.006 118.068 119.070 0.006 0.000 2.961 129 H HA 0.286 4.841 4.556 -0.001 0.000 0.371 129 H C -0.725 174.599 175.328 -0.007 0.000 1.190 129 H CA -0.974 55.076 56.048 0.003 0.000 1.138 129 H CB 1.151 30.896 29.762 -0.027 0.000 1.816 129 H HN 0.567 8.847 8.280 -0.000 0.000 0.551 130 S N 1.940 117.682 115.700 0.071 0.000 2.645 130 S HA 0.581 5.050 4.470 -0.002 0.000 0.266 130 S C 0.425 175.077 174.600 0.086 0.000 1.258 130 S CA -0.718 57.490 58.200 0.014 0.000 0.990 130 S CB 1.734 64.934 63.200 0.001 0.000 0.967 130 S HN 1.036 9.346 8.310 -0.000 0.000 0.556 134 W N 4.611 125.955 121.300 0.074 0.000 3.033 134 W HA 0.566 5.225 4.660 -0.002 0.000 0.336 134 W C -0.716 175.823 176.519 0.034 0.000 1.173 134 W CA -0.646 56.729 57.345 0.050 0.000 1.185 134 W CB 2.172 31.640 29.460 0.014 0.000 1.425 134 W HN 0.493 8.673 8.180 -0.000 0.000 0.536 135 T N -0.056 114.631 114.554 0.221 0.000 2.823 135 T HA 0.570 4.919 4.350 -0.002 0.000 0.279 135 T C -0.626 174.120 174.700 0.077 0.000 0.998 135 T CA -0.672 61.469 62.100 0.067 0.000 0.994 135 T CB 1.966 70.762 68.868 -0.119 0.000 0.960 135 T HN 0.391 8.631 8.240 -0.000 0.000 0.448 136 N N 2.691 121.419 118.700 0.047 0.000 2.229 136 N HA 0.398 5.137 4.740 -0.002 0.000 0.298 136 N C -2.009 173.511 175.510 0.016 0.000 1.114 136 N CA -2.253 50.810 53.050 0.021 0.000 0.776 136 N CB 2.817 41.307 38.487 0.005 0.000 1.501 136 N HN 0.420 8.800 8.380 -0.000 0.000 0.474 137 P HA 0.032 4.452 4.420 -0.000 0.000 0.227 137 P C 0.037 177.353 177.300 0.027 0.000 1.161 137 P CA 0.697 63.805 63.100 0.014 0.000 0.788 137 P CB 0.767 32.470 31.700 0.005 0.000 0.822 141 L N 0.516 121.779 121.223 0.067 0.000 4.429 141 L HA -0.335 4.004 4.340 -0.002 0.000 0.422 141 L C 0.116 177.012 176.870 0.042 0.000 1.149 141 L CA 0.679 55.520 54.840 0.002 0.000 0.972 141 L CB -1.518 40.455 42.059 -0.144 0.000 2.059 141 L HN 0.745 8.975 8.230 -0.000 0.000 0.870 142 N N -0.590 118.157 118.700 0.078 0.000 2.693 142 N HA -0.172 4.567 4.740 -0.002 0.000 0.249 142 N C 0.531 176.109 175.510 0.114 0.000 1.119 142 N CA 1.451 54.556 53.050 0.090 0.000 0.717 142 N CB -0.654 37.879 38.487 0.075 0.000 1.071 142 N HN 0.609 8.989 8.380 -0.000 0.000 0.555 143 S N -0.039 115.745 115.700 0.140 0.000 2.560 143 S HA 0.124 4.593 4.470 -0.002 0.000 0.284 143 S C 1.548 176.220 174.600 0.120 0.000 1.327 143 S CA -0.361 57.932 58.200 0.154 0.000 1.055 143 S CB 0.769 64.149 63.200 0.300 0.000 0.868 143 S HN 0.342 8.652 8.310 -0.000 0.000 0.506 144 L N 5.475 126.751 121.223 0.089 0.000 2.141 144 L HA 0.155 4.494 4.340 -0.002 0.000 0.209 144 L C 0.671 177.547 176.870 0.010 0.000 1.094 144 L CA 1.498 56.369 54.840 0.051 0.000 0.763 144 L CB -0.536 41.484 42.059 -0.065 0.000 0.908 144 L HN 0.923 9.153 8.230 -0.000 0.000 0.437 145 C N -3.142 116.146 119.300 -0.019 0.000 3.288 145 C HA 0.720 5.179 4.460 -0.002 0.000 0.318 145 C C -0.957 173.955 174.990 -0.130 0.000 1.356 145 C CA -1.551 57.435 59.018 -0.053 0.000 1.359 145 C CB 0.772 28.457 27.740 -0.092 0.000 1.688 145 C HN 0.174 8.404 8.230 -0.000 0.000 0.467 146 L N 1.434 122.568 121.223 -0.148 0.000 2.455 146 L HA 0.874 5.213 4.340 -0.002 0.000 0.264 146 L C -0.867 175.892 176.870 -0.184 0.000 0.968 146 L CA -0.370 54.274 54.840 -0.327 0.000 0.827 146 L CB 2.116 43.981 42.059 -0.323 0.000 1.317 146 L HN 0.848 9.078 8.230 -0.000 0.000 0.407 147 V N 4.211 123.932 119.914 -0.323 0.000 2.735 147 V HA 0.560 4.679 4.120 -0.002 0.000 0.310 147 V C -1.355 174.534 176.094 -0.341 0.000 1.061 147 V CA -0.620 61.578 62.300 -0.169 0.000 0.913 147 V CB 1.973 33.708 31.823 -0.148 0.000 1.005 147 V HN 0.585 8.775 8.190 -0.000 0.000 0.428 148 Y N 4.152 124.407 120.300 -0.076 0.000 2.391 148 Y HA 0.716 5.265 4.550 -0.001 0.000 0.341 148 Y C -0.187 175.610 175.900 -0.172 0.000 0.965 148 Y CA -0.710 57.303 58.100 -0.144 0.000 1.067 148 Y CB 1.815 40.223 38.460 -0.087 0.000 1.199 148 Y HN 0.368 8.648 8.280 -0.000 0.000 0.450 149 L N 3.492 124.595 121.223 -0.201 0.000 2.333 149 L HA 0.644 4.983 4.340 -0.002 0.000 0.269 149 L C -1.402 175.167 176.870 -0.502 0.000 1.010 149 L CA -0.872 53.832 54.840 -0.227 0.000 0.818 149 L CB 1.874 43.806 42.059 -0.212 0.000 1.306 149 L HN 0.474 8.704 8.230 -0.000 0.000 0.430 150 F N 1.027 120.784 119.950 -0.321 0.000 2.539 150 F HA 0.721 5.247 4.527 -0.001 0.000 0.318 150 F C 0.116 175.522 175.800 -0.657 0.000 1.135 150 F CA -0.561 57.156 58.000 -0.473 0.000 0.915 150 F CB 2.046 40.611 39.000 -0.724 0.000 1.176 150 F HN 0.398 8.698 8.300 -0.000 0.000 0.440 151 A N 2.273 125.001 122.820 -0.153 0.000 2.401 151 A HA 0.684 5.003 4.320 -0.002 0.000 0.310 151 A C -1.149 176.579 177.584 0.241 0.000 1.075 151 A CA -0.717 51.302 52.037 -0.031 0.000 0.746 151 A CB 1.611 20.548 19.000 -0.104 0.000 1.277 151 A HN 0.737 8.887 8.150 -0.000 0.000 0.425 152 E N 1.883 122.248 120.200 0.275 0.000 2.175 152 E HA 0.594 4.943 4.350 -0.002 0.000 0.278 152 E C -1.047 175.613 176.600 0.099 0.000 0.969 152 E CA -0.344 56.177 56.400 0.202 0.000 0.796 152 E CB 0.757 30.549 29.700 0.154 0.000 1.104 152 E HN 0.611 8.971 8.360 -0.000 0.000 0.395 153 L N 0.000 121.269 121.223 0.077 0.000 2.949 153 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 153 L CA 0.000 54.870 54.840 0.051 0.000 0.813 153 L CB 0.000 42.085 42.059 0.044 0.000 0.961 153 L HN 0.000 8.230 8.230 -0.000 0.000 0.502