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 1inz_1_A DATA FIRST_RESID -3 DATA SEQUENCE GSSRMSTSSL RRQMKNIVHN YSEAEIKVRE ATSNDPWGPS SSLMSEIADL DATA SEQUENCE TYNVVAFSEI MSMIWKRLND HGKNWRHVYK AMTLMEYLIK TGSERVSQQC DATA SEQUENCE KENMYAVQTL KDFQYVDRDG KDQGVNVREK AKQLVALLRD EDRLREER 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 -3 G C 0.000 174.900 174.900 0.001 0.000 0.946 -3 G CA 0.000 45.100 45.100 0.001 0.000 0.502 -2 S N -2.035 113.666 115.700 0.001 0.000 3.429 -2 S HA 0.316 4.787 4.470 0.000 0.000 0.237 -2 S C 0.935 175.535 174.600 0.000 0.000 1.037 -2 S CA 0.164 58.364 58.200 0.000 0.000 0.806 -2 S CB 0.804 64.004 63.200 0.001 0.000 0.882 -2 S HN 0.191 8.501 8.310 0.001 0.000 0.556 -1 S N -0.389 115.312 115.700 0.000 0.000 2.497 -1 S HA 0.153 4.623 4.470 0.000 0.000 0.221 -1 S C -0.396 174.204 174.600 0.000 0.000 1.037 -1 S CA 0.674 58.874 58.200 0.000 0.000 0.920 -1 S CB 0.509 63.710 63.200 0.000 0.000 0.800 -1 S HN -0.210 8.100 8.310 0.000 0.000 0.505 0 R N 0.180 120.680 120.500 0.000 0.000 2.797 0 R HA 0.178 4.518 4.340 0.000 0.000 0.251 0 R C -1.351 174.950 176.300 0.000 0.000 1.107 0 R CA -0.762 55.338 56.100 0.000 0.000 1.084 0 R CB 0.941 31.242 30.300 0.000 0.000 1.205 0 R HN -0.565 7.705 8.270 0.000 0.000 0.515 1 M N 1.093 120.693 119.600 0.000 0.000 2.151 1 M HA 0.156 4.636 4.480 0.000 0.000 0.290 1 M C -0.528 175.773 176.300 0.000 0.000 0.965 1 M CA -0.638 54.662 55.300 0.000 0.000 0.930 1 M CB 1.704 34.304 32.600 0.000 0.000 1.560 1 M HN 0.179 8.469 8.290 0.000 0.000 0.438 2 S N 5.746 121.447 115.700 0.001 0.000 2.593 2 S HA -0.082 4.389 4.470 0.001 0.000 0.300 2 S C 0.071 174.671 174.600 0.000 0.000 1.267 2 S CA 1.325 59.525 58.200 0.001 0.000 1.065 2 S CB 0.807 64.008 63.200 0.001 0.000 0.807 2 S HN 0.454 8.764 8.310 0.001 0.000 0.499 3 T N 4.955 119.509 114.554 0.000 0.000 3.114 3 T HA 0.118 4.468 4.350 0.000 0.000 0.240 3 T C -0.158 174.542 174.700 0.000 0.000 0.983 3 T CA 0.777 62.877 62.100 0.000 0.000 1.151 3 T CB 0.154 69.022 68.868 -0.000 0.000 0.974 3 T HN 0.040 8.280 8.240 0.001 0.000 0.442 4 S N 3.779 119.479 115.700 0.000 0.000 2.589 4 S HA -0.042 4.428 4.470 0.000 0.000 0.306 4 S C 0.785 175.386 174.600 0.001 0.000 1.221 4 S CA 0.966 59.166 58.200 0.000 0.000 1.159 4 S CB 0.066 63.267 63.200 0.001 0.000 0.990 4 S HN -0.181 8.129 8.310 0.000 0.000 0.514 5 S N 5.921 121.621 115.700 0.000 0.000 2.354 5 S HA -0.148 4.322 4.470 0.001 0.000 0.219 5 S C 0.366 174.967 174.600 0.001 0.000 1.035 5 S CA 1.606 59.806 58.200 0.001 0.000 1.037 5 S CB 0.442 63.642 63.200 0.000 0.000 0.956 5 S HN 0.330 8.640 8.310 0.000 0.000 0.428 6 L N -2.658 118.566 121.223 0.001 0.000 0.596 6 L HA -0.281 4.059 4.340 0.001 0.000 0.356 6 L C -0.698 176.172 176.870 0.001 0.000 1.005 6 L CA 0.898 55.738 54.840 0.001 0.000 1.223 6 L CB 0.712 42.772 42.059 0.002 0.000 0.021 6 L HN -0.301 7.929 8.230 0.000 0.000 0.096 7 R N 1.833 122.333 120.500 0.001 0.000 2.081 7 R HA 0.147 4.488 4.340 0.002 0.000 0.158 7 R C -0.451 175.850 176.300 0.002 0.000 1.886 7 R CA -0.092 56.009 56.100 0.002 0.000 1.479 7 R CB 0.594 30.895 30.300 0.001 0.000 1.254 7 R HN 0.178 8.449 8.270 0.001 0.000 0.475 8 R N 0.291 120.793 120.500 0.003 0.000 2.774 8 R HA 0.320 4.663 4.340 0.004 0.000 0.272 8 R C -1.456 174.847 176.300 0.004 0.000 1.000 8 R CA -0.671 55.431 56.100 0.004 0.000 0.906 8 R CB 1.038 31.340 30.300 0.003 0.000 1.227 8 R HN -0.312 7.959 8.270 0.002 0.000 0.468 9 Q N 0.068 119.871 119.800 0.005 0.000 2.306 9 Q HA 0.191 4.533 4.340 0.004 0.000 0.269 9 Q C 0.143 176.147 176.000 0.006 0.000 1.053 9 Q CA -0.571 55.236 55.803 0.006 0.000 0.879 9 Q CB 1.688 30.431 28.738 0.007 0.000 1.344 9 Q HN 0.211 8.484 8.270 0.006 0.000 0.464 10 M N 1.266 120.870 119.600 0.006 0.000 1.928 10 M HA 0.108 4.592 4.480 0.006 0.000 0.181 10 M C 0.414 176.720 176.300 0.011 0.000 1.134 10 M CA 0.282 55.586 55.300 0.007 0.000 1.127 10 M CB 0.200 32.802 32.600 0.004 0.000 1.067 10 M HN 0.099 8.393 8.290 0.006 0.000 0.595 11 K N 0.618 121.025 120.400 0.012 0.000 2.948 11 K HA -0.069 4.263 4.320 0.020 0.000 0.323 11 K C -0.373 176.240 176.600 0.022 0.000 1.015 11 K CA 0.015 56.313 56.287 0.018 0.000 1.117 11 K CB -0.140 32.371 32.500 0.018 0.000 1.264 11 K HN 0.047 8.302 8.250 0.009 0.000 0.486 12 N N -0.873 117.845 118.700 0.031 0.000 2.906 12 N HA 0.094 4.854 4.740 0.032 0.000 0.327 12 N C -1.184 174.352 175.510 0.044 0.000 1.344 12 N CA -0.616 52.457 53.050 0.038 0.000 0.823 12 N CB 1.016 39.532 38.487 0.048 0.000 1.351 12 N HN -0.138 8.264 8.380 0.035 0.000 0.604 13 I N 0.818 121.423 120.570 0.058 0.000 2.618 13 I HA -0.060 4.145 4.170 0.057 0.000 0.284 13 I C 0.115 176.281 176.117 0.081 0.000 1.146 13 I CA -0.421 60.924 61.300 0.075 0.000 1.425 13 I CB -0.069 37.993 38.000 0.102 0.000 1.383 13 I HN 0.120 8.365 8.210 0.059 0.000 0.562 14 V N 7.850 127.794 119.914 0.049 0.000 2.439 14 V HA -0.086 3.970 4.120 -0.106 0.000 0.271 14 V C 0.470 176.545 176.094 -0.032 0.000 1.040 14 V CA 0.521 62.787 62.300 -0.058 0.000 1.002 14 V CB -0.348 31.427 31.823 -0.081 0.000 1.000 14 V HN 0.200 8.418 8.190 0.046 0.000 0.477 15 H N 5.891 125.015 119.070 0.089 0.000 2.543 15 H HA -0.196 4.370 4.556 0.016 0.000 0.286 15 H C 0.264 175.629 175.328 0.062 0.000 1.037 15 H CA 1.334 57.409 56.048 0.046 0.000 1.250 15 H CB 0.369 30.140 29.762 0.014 0.000 1.373 15 H HN 0.311 8.477 8.280 -0.191 0.000 0.580 16 N N -0.011 118.514 118.700 -0.292 0.000 3.105 16 N HA 0.009 4.801 4.740 0.086 0.000 0.256 16 N C -1.736 173.848 175.510 0.125 0.000 1.174 16 N CA -1.219 51.809 53.050 -0.036 0.000 1.030 16 N CB -0.679 37.715 38.487 -0.155 0.000 1.305 16 N HN -0.161 7.743 8.380 -0.685 0.065 0.509 17 Y N 3.210 123.493 120.300 -0.029 0.000 2.849 17 Y HA -0.249 4.285 4.550 -0.026 0.000 0.362 17 Y C -0.341 175.555 175.900 -0.006 0.000 1.320 17 Y CA 0.841 58.933 58.100 -0.014 0.000 1.678 17 Y CB -0.376 38.092 38.460 0.013 0.000 1.220 17 Y HN -0.296 8.156 8.280 0.288 0.000 0.518 18 S N 3.065 118.789 115.700 0.039 0.000 2.359 18 S HA 0.137 4.635 4.470 0.046 0.000 0.148 18 S C -0.936 173.642 174.600 -0.037 0.000 1.610 18 S CA -0.426 57.783 58.200 0.015 0.000 1.274 18 S CB 0.157 63.364 63.200 0.012 0.000 1.380 18 S HN -0.204 8.091 8.310 -0.025 0.000 0.380 19 E N 1.633 121.794 120.200 -0.065 0.000 2.693 19 E HA 0.096 4.405 4.350 -0.069 0.000 0.214 19 E C -0.233 176.334 176.600 -0.056 0.000 0.990 19 E CA -0.583 55.769 56.400 -0.081 0.000 1.047 19 E CB 0.489 30.105 29.700 -0.141 0.000 1.039 19 E HN 0.127 8.451 8.360 -0.061 0.000 0.475 20 A N 1.499 124.303 122.820 -0.027 0.000 1.855 20 A HA -0.374 3.936 4.320 -0.017 0.000 0.215 20 A C 1.046 178.609 177.584 -0.036 0.000 1.191 20 A CA 3.421 55.448 52.037 -0.016 0.000 0.613 20 A CB -0.223 18.788 19.000 0.018 0.000 0.829 20 A HN 0.237 8.319 8.150 -0.012 0.061 0.442 21 E N -2.857 117.322 120.200 -0.036 0.000 2.208 21 E HA -0.398 3.920 4.350 -0.053 0.000 0.202 21 E C 1.767 178.334 176.600 -0.056 0.000 1.014 21 E CA 2.552 58.923 56.400 -0.047 0.000 0.819 21 E CB -1.223 28.454 29.700 -0.039 0.000 0.735 21 E HN 0.365 8.709 8.360 -0.026 0.000 0.469 22 I N -2.278 118.259 120.570 -0.055 0.000 2.333 22 I HA -0.241 3.892 4.170 -0.061 0.000 0.246 22 I C 1.929 178.004 176.117 -0.069 0.000 1.106 22 I CA 1.213 62.476 61.300 -0.061 0.000 1.411 22 I CB -1.038 36.926 38.000 -0.059 0.000 1.082 22 I HN -0.863 7.290 8.210 -0.052 0.026 0.420 23 K N 0.455 120.815 120.400 -0.067 0.000 1.985 23 K HA -0.246 4.028 4.320 -0.078 0.000 0.210 23 K C 2.474 179.022 176.600 -0.087 0.000 1.047 23 K CA 2.885 59.128 56.287 -0.074 0.000 0.932 23 K CB -0.658 31.806 32.500 -0.060 0.000 0.716 23 K HN -0.586 7.544 8.250 -0.060 0.084 0.439 24 V N -1.019 118.846 119.914 -0.082 0.000 2.231 24 V HA -0.591 3.465 4.120 -0.107 0.000 0.250 24 V C 1.822 177.851 176.094 -0.110 0.000 1.058 24 V CA 4.627 66.867 62.300 -0.100 0.000 1.022 24 V CB -0.331 31.434 31.823 -0.096 0.000 0.640 24 V HN -0.192 7.957 8.190 -0.068 0.000 0.445 25 R N -0.359 120.080 120.500 -0.102 0.000 2.103 25 R HA -0.387 3.879 4.340 -0.123 0.000 0.234 25 R C 3.236 179.463 176.300 -0.121 0.000 1.132 25 R CA 3.527 59.559 56.100 -0.113 0.000 0.925 25 R CB -0.233 30.008 30.300 -0.098 0.000 0.842 25 R HN -0.832 7.384 8.270 -0.091 0.000 0.430 26 E N -1.780 118.355 120.200 -0.107 0.000 2.396 26 E HA -0.223 4.172 4.350 -0.112 -0.112 0.200 26 E C 1.662 178.189 176.600 -0.121 0.000 1.023 26 E CA 2.599 58.933 56.400 -0.109 0.000 0.857 26 E CB -0.367 29.279 29.700 -0.091 0.000 0.775 26 E HN -0.358 7.944 8.360 -0.096 0.000 0.525 27 A N -2.457 120.287 122.820 -0.125 0.000 1.984 27 A HA -0.010 4.223 4.320 -0.145 0.000 0.214 27 A C 0.944 178.448 177.584 -0.133 0.000 1.173 27 A CA 2.284 54.237 52.037 -0.140 0.000 0.673 27 A CB 0.345 19.256 19.000 -0.149 0.000 0.830 27 A HN -0.307 7.568 8.150 -0.120 0.204 0.453 28 T N -6.164 108.314 114.554 -0.127 0.000 3.235 28 T HA -0.083 4.209 4.350 -0.096 0.000 0.251 28 T C -1.166 173.468 174.700 -0.110 0.000 1.060 28 T CA -0.099 61.936 62.100 -0.108 0.000 0.949 28 T CB -0.063 68.742 68.868 -0.106 0.000 1.020 28 T HN -0.367 7.697 8.240 -0.130 0.099 0.564 29 S N -0.278 115.347 115.700 -0.126 0.000 2.354 29 S HA -0.013 4.402 4.470 -0.092 0.000 0.306 29 S C -1.956 172.566 174.600 -0.131 0.000 0.900 29 S CA 0.734 58.856 58.200 -0.131 0.000 0.921 29 S CB 0.832 63.900 63.200 -0.220 0.000 1.209 29 S HN -0.969 7.162 8.310 -0.128 0.102 0.433 30 N N 7.706 126.328 118.700 -0.130 0.000 2.453 30 N HA 0.174 4.825 4.740 -0.148 0.000 0.270 30 N C -0.039 175.373 175.510 -0.164 0.000 1.195 30 N CA -1.098 51.856 53.050 -0.160 0.000 0.902 30 N CB 0.293 38.661 38.487 -0.198 0.000 1.186 30 N HN 0.218 8.529 8.380 -0.116 0.000 0.510 31 D N 2.264 122.595 120.400 -0.114 0.000 2.177 31 D HA -0.208 4.384 4.640 -0.079 0.000 0.189 31 D C -0.956 175.299 176.300 -0.075 0.000 1.002 31 D CA 3.270 57.221 54.000 -0.081 0.000 0.845 31 D CB -0.564 40.206 40.800 -0.049 0.000 0.960 31 D HN -0.322 7.909 8.370 -0.106 0.076 0.447 32 P HA -0.037 4.440 4.420 0.094 0.000 0.306 32 P C -1.283 176.012 177.300 -0.009 0.000 1.301 32 P CA -0.395 62.724 63.100 0.031 0.000 0.744 32 P CB 0.415 32.136 31.700 0.035 0.000 1.400 33 W N -2.115 119.169 121.300 -0.026 0.000 3.154 33 W HA 0.033 4.678 4.660 -0.025 0.000 0.454 33 W C 0.446 176.948 176.519 -0.029 0.000 1.488 33 W CA -0.165 57.165 57.345 -0.025 0.000 1.275 33 W CB 1.886 31.334 29.460 -0.020 0.000 2.277 33 W HN -0.261 8.089 8.180 0.284 0.000 0.683 34 G N -1.297 107.739 108.800 0.393 0.000 2.340 34 G HA2 -0.105 3.961 3.960 0.177 0.000 0.282 34 G HA3 -0.105 3.911 3.960 0.094 0.000 0.282 34 G C -2.698 172.303 174.900 0.170 0.000 1.312 34 G CA -0.818 44.396 45.100 0.189 0.000 0.942 34 G HN -0.349 8.410 8.290 0.782 0.000 0.495 35 P HA 0.077 4.548 4.420 0.085 0.000 0.268 35 P C -1.110 176.201 177.300 0.018 0.000 1.205 35 P CA -0.260 62.873 63.100 0.056 0.000 0.771 35 P CB 0.826 32.538 31.700 0.020 0.000 0.858 36 S N 0.906 116.620 115.700 0.024 0.000 2.139 36 S HA 0.187 4.620 4.470 -0.062 0.000 0.183 36 S C -0.002 174.589 174.600 -0.016 0.000 1.473 36 S CA -0.597 57.589 58.200 -0.023 0.000 1.263 36 S CB 0.008 63.196 63.200 -0.019 0.000 1.170 36 S HN 0.132 8.473 8.310 0.052 0.000 0.430 37 S N 2.258 117.946 115.700 -0.020 0.000 2.583 37 S HA 0.255 4.722 4.470 -0.004 0.000 0.203 37 S C -0.538 174.044 174.600 -0.030 0.000 0.952 37 S CA 0.276 58.468 58.200 -0.014 0.000 0.887 37 S CB 0.655 63.852 63.200 -0.006 0.000 0.857 37 S HN -0.088 8.207 8.310 -0.025 0.000 0.611 38 S N 0.260 115.934 115.700 -0.044 0.000 2.787 38 S HA 0.181 4.598 4.470 -0.087 0.000 0.140 38 S C -0.756 173.783 174.600 -0.102 0.000 1.240 38 S CA 0.574 58.733 58.200 -0.068 0.000 1.163 38 S CB -0.187 62.998 63.200 -0.025 0.000 1.652 38 S HN -0.491 7.794 8.310 -0.041 0.000 0.443 39 L N 3.847 124.996 121.223 -0.124 0.000 2.042 39 L HA -0.360 3.922 4.340 -0.097 0.000 0.210 39 L C 1.292 178.044 176.870 -0.197 0.000 1.076 39 L CA 3.745 58.506 54.840 -0.133 0.000 0.749 39 L CB 0.469 42.448 42.059 -0.134 0.000 0.893 39 L HN 0.369 8.528 8.230 -0.118 0.000 0.432 40 M N -1.534 117.867 119.600 -0.331 0.000 2.080 40 M HA -0.355 3.845 4.480 -0.468 0.000 0.260 40 M C 2.045 177.993 176.300 -0.586 0.000 1.068 40 M CA 3.890 58.814 55.300 -0.626 0.000 1.109 40 M CB -0.468 31.518 32.600 -1.024 0.000 1.342 40 M HN -0.138 7.969 8.290 -0.305 0.000 0.405 41 S N -2.488 113.006 115.700 -0.343 0.000 2.419 41 S HA -0.359 4.402 4.470 0.485 0.000 0.235 41 S C 2.178 176.848 174.600 0.117 0.000 1.019 41 S CA 2.880 61.147 58.200 0.112 0.000 0.982 41 S CB -0.738 62.533 63.200 0.117 0.000 0.789 41 S HN 0.162 8.275 8.310 -0.327 0.000 0.490 42 E N 1.647 121.856 120.200 0.016 0.000 2.028 42 E HA -0.231 4.157 4.350 0.063 0.000 0.190 42 E C 2.381 179.022 176.600 0.068 0.000 0.984 42 E CA 2.908 59.330 56.400 0.037 0.000 0.800 42 E CB -0.026 29.664 29.700 -0.016 0.000 0.758 42 E HN -0.645 7.539 8.360 -0.057 0.142 0.448 43 I N -0.733 119.852 120.570 0.026 0.000 2.248 43 I HA -0.516 3.680 4.170 0.043 0.000 0.248 43 I C 1.767 177.965 176.117 0.135 0.000 1.107 43 I CA 3.927 65.257 61.300 0.050 0.000 1.373 43 I CB -0.399 37.594 38.000 -0.011 0.000 1.055 43 I HN -0.473 7.715 8.210 -0.035 0.000 0.418 44 A N -0.461 122.487 122.820 0.213 0.000 1.855 44 A HA -0.393 4.026 4.320 0.166 0.000 0.215 44 A C 1.363 179.155 177.584 0.347 0.000 1.191 44 A CA 3.342 55.536 52.037 0.262 0.000 0.613 44 A CB -0.918 18.340 19.000 0.430 0.000 0.829 44 A HN -0.495 7.766 8.150 0.210 0.015 0.442 45 D N -1.234 119.398 120.400 0.387 0.000 2.271 45 D HA -0.247 4.719 4.640 0.543 0.000 0.207 45 D C 2.087 178.637 176.300 0.416 0.000 0.983 45 D CA 2.462 56.714 54.000 0.420 0.000 0.878 45 D CB -0.225 40.682 40.800 0.178 0.000 0.920 45 D HN -0.501 8.049 8.370 0.301 0.000 0.479 46 L N -3.257 118.136 121.223 0.284 0.000 2.162 46 L HA -0.078 4.397 4.340 0.225 0.000 0.205 46 L C 1.991 179.002 176.870 0.234 0.000 1.086 46 L CA 2.465 57.441 54.840 0.226 0.000 0.778 46 L CB 0.081 42.231 42.059 0.151 0.000 0.928 46 L HN -0.461 7.735 8.230 0.239 0.178 0.446 47 T N 0.016 114.680 114.554 0.183 0.000 2.699 47 T HA -0.494 4.067 4.350 0.352 0.000 0.268 47 T C 1.046 175.695 174.700 -0.086 0.000 1.036 47 T CA 3.369 65.523 62.100 0.091 0.000 1.147 47 T CB -0.920 67.901 68.868 -0.078 0.000 0.862 47 T HN -0.424 7.825 8.240 0.176 0.097 0.446 48 Y N -1.636 118.656 120.300 -0.014 0.000 2.132 48 Y HA -0.430 4.063 4.550 -0.095 0.000 0.280 48 Y C 1.736 177.624 175.900 -0.021 0.000 1.193 48 Y CA 2.737 60.811 58.100 -0.044 0.000 1.157 48 Y CB -0.832 37.624 38.460 -0.006 0.000 0.966 48 Y HN -0.826 7.476 8.280 0.042 0.004 0.511 49 N N -2.207 116.617 118.700 0.207 0.000 2.256 49 N HA -0.253 4.566 4.740 0.132 0.000 0.252 49 N C 0.158 175.749 175.510 0.135 0.000 1.274 49 N CA 1.532 54.675 53.050 0.156 0.000 0.872 49 N CB 0.346 38.938 38.487 0.176 0.000 0.982 49 N HN -0.663 7.775 8.380 0.262 0.099 0.445 50 V N -2.346 117.662 119.914 0.156 0.000 3.350 50 V HA -0.008 4.233 4.120 0.202 0.000 0.246 50 V C 1.029 177.253 176.094 0.216 0.000 1.363 50 V CA 2.296 64.705 62.300 0.182 0.000 1.162 50 V CB 1.121 33.016 31.823 0.119 0.000 0.947 50 V HN 0.220 8.497 8.190 0.145 0.000 0.454 51 V N 2.057 122.067 119.914 0.160 0.000 2.284 51 V HA -0.315 3.865 4.120 0.099 0.000 0.236 51 V C 1.217 177.380 176.094 0.115 0.000 1.044 51 V CA 3.368 65.738 62.300 0.117 0.000 1.019 51 V CB -0.222 31.656 31.823 0.091 0.000 0.657 51 V HN -0.494 7.783 8.190 0.145 0.000 0.465 52 A N -1.051 121.842 122.820 0.122 0.000 1.954 52 A HA -0.441 3.915 4.320 0.059 0.000 0.222 52 A C 1.475 179.133 177.584 0.124 0.000 1.199 52 A CA 3.096 55.195 52.037 0.104 0.000 0.657 52 A CB -0.683 18.394 19.000 0.128 0.000 0.823 52 A HN 0.370 8.595 8.150 0.125 0.000 0.463 53 F N -1.001 118.968 119.950 0.032 0.000 2.043 53 F HA -0.446 4.082 4.527 0.003 0.000 0.297 53 F C 1.450 177.263 175.800 0.022 0.000 1.121 53 F CA 2.312 60.321 58.000 0.016 0.000 1.199 53 F CB -0.637 38.372 39.000 0.014 0.000 0.968 53 F HN -0.074 8.410 8.300 0.329 0.013 0.478 54 S N -0.518 114.915 115.700 -0.446 0.000 2.400 54 S HA -0.325 3.650 4.470 -0.825 0.000 0.232 54 S C 2.301 176.749 174.600 -0.254 0.000 1.025 54 S CA 3.548 61.453 58.200 -0.491 0.000 0.993 54 S CB -0.458 62.631 63.200 -0.185 0.000 0.808 54 S HN -0.362 7.921 8.310 -0.045 0.000 0.478 55 E N 0.487 120.607 120.200 -0.133 0.000 2.274 55 E HA -0.215 4.094 4.350 -0.069 0.000 0.194 55 E C 2.382 178.925 176.600 -0.095 0.000 0.996 55 E CA 2.413 58.766 56.400 -0.080 0.000 0.840 55 E CB -0.121 29.558 29.700 -0.035 0.000 0.772 55 E HN -0.520 7.687 8.360 -0.087 0.101 0.491 56 I N 1.543 122.042 120.570 -0.118 0.000 2.315 56 I HA -0.444 3.672 4.170 -0.090 0.000 0.233 56 I C 1.368 177.370 176.117 -0.191 0.000 1.067 56 I CA 3.998 65.232 61.300 -0.110 0.000 1.376 56 I CB 0.276 38.256 38.000 -0.033 0.000 1.143 56 I HN 0.002 7.958 8.210 -0.136 0.172 0.421 57 M N -1.387 118.059 119.600 -0.256 0.000 2.144 57 M HA -0.521 3.650 4.480 -0.515 0.000 0.260 57 M C 2.329 178.437 176.300 -0.321 0.000 1.067 57 M CA 2.030 57.104 55.300 -0.376 0.000 1.095 57 M CB -1.725 30.737 32.600 -0.230 0.000 1.365 57 M HN -0.461 7.662 8.290 -0.279 0.000 0.406 58 S N -0.103 115.548 115.700 -0.081 0.000 2.354 58 S HA -0.380 4.304 4.470 0.356 0.000 0.219 58 S C 1.996 176.615 174.600 0.031 0.000 1.035 58 S CA 3.504 61.763 58.200 0.097 0.000 1.037 58 S CB -0.305 62.899 63.200 0.006 0.000 0.956 58 S HN -0.540 7.660 8.310 -0.158 0.015 0.428 59 M N 1.386 120.955 119.600 -0.052 0.000 2.267 59 M HA -0.331 4.134 4.480 -0.025 0.000 0.263 59 M C 2.069 178.309 176.300 -0.099 0.000 1.063 59 M CA 3.475 58.739 55.300 -0.059 0.000 1.090 59 M CB 0.145 32.699 32.600 -0.077 0.000 1.392 59 M HN -0.841 7.406 8.290 -0.072 0.000 0.422 60 I N -0.056 120.386 120.570 -0.214 0.000 2.439 60 I HA -0.435 3.603 4.170 -0.220 0.000 0.251 60 I C 1.467 177.415 176.117 -0.281 0.000 1.139 60 I CA 4.369 65.475 61.300 -0.324 0.000 1.438 60 I CB 0.197 37.877 38.000 -0.533 0.000 1.085 60 I HN -0.262 7.661 8.210 -0.247 0.139 0.427 61 W N -1.430 119.851 121.300 -0.032 0.000 2.418 61 W HA -0.435 4.219 4.660 -0.011 0.000 0.292 61 W C 1.777 178.279 176.519 -0.027 0.000 1.213 61 W CA 1.981 59.312 57.345 -0.024 0.000 1.283 61 W CB -0.080 29.361 29.460 -0.032 0.000 1.119 61 W HN -0.246 7.699 8.180 -0.173 0.131 0.542 62 K N -1.454 119.058 120.400 0.187 0.000 1.985 62 K HA -0.373 3.999 4.320 0.086 0.000 0.210 62 K C 2.906 179.529 176.600 0.039 0.000 1.047 62 K CA 3.958 60.295 56.287 0.084 0.000 0.932 62 K CB -0.211 32.313 32.500 0.041 0.000 0.716 62 K HN -0.640 7.711 8.250 0.168 0.000 0.439 63 R N -1.938 118.572 120.500 0.016 0.000 2.293 63 R HA -0.219 4.263 4.340 0.019 -0.131 0.219 63 R C 2.113 178.453 176.300 0.066 0.000 1.091 63 R CA 1.834 57.947 56.100 0.022 0.000 1.004 63 R CB -0.630 29.659 30.300 -0.018 0.000 0.865 63 R HN -0.682 7.589 8.270 0.000 0.000 0.469 64 L N -3.048 118.221 121.223 0.076 0.000 2.341 64 L HA -0.194 4.226 4.340 0.134 0.000 0.214 64 L C -0.534 176.385 176.870 0.083 0.000 1.115 64 L CA 1.663 56.575 54.840 0.121 0.000 0.820 64 L CB 0.173 42.340 42.059 0.181 0.000 0.944 64 L HN -0.639 7.444 8.230 0.081 0.195 0.452 65 N N -2.927 115.785 118.700 0.020 0.000 2.538 65 N HA 0.062 4.665 4.740 -0.228 0.000 0.291 65 N C -0.954 174.437 175.510 -0.198 0.000 1.323 65 N CA -1.174 51.803 53.050 -0.122 0.000 0.934 65 N CB 0.042 38.503 38.487 -0.043 0.000 1.255 65 N HN -0.601 7.671 8.380 0.049 0.138 0.509 66 D N -0.327 119.974 120.400 -0.164 0.000 2.126 66 D HA -0.162 4.296 4.640 -0.304 0.000 0.240 66 D C 0.115 176.291 176.300 -0.207 0.000 1.316 66 D CA 1.697 55.572 54.000 -0.208 0.000 0.945 66 D CB 0.920 41.693 40.800 -0.045 0.000 1.301 66 D HN -0.726 7.530 8.370 -0.071 0.072 0.537 67 H N -2.144 116.913 119.070 -0.021 0.000 2.437 67 H HA -0.004 4.512 4.556 -0.068 0.000 0.338 67 H C 1.144 176.553 175.328 0.134 0.000 1.495 67 H CA -0.490 55.545 56.048 -0.021 0.000 1.453 67 H CB 1.155 30.896 29.762 -0.034 0.000 1.707 67 H HN 0.105 8.218 8.280 -0.278 0.000 0.655 68 G N -1.928 106.978 108.800 0.176 0.000 3.741 68 G HA2 0.053 4.430 3.960 0.695 0.000 0.263 68 G HA3 0.053 3.777 3.960 -0.394 0.000 0.263 68 G C -1.443 173.450 174.900 -0.012 0.000 1.175 68 G CA 0.223 45.410 45.100 0.144 0.000 1.642 68 G HN 0.425 8.717 8.290 0.003 0.000 0.644 69 K N -0.477 120.002 120.400 0.132 0.000 2.711 69 K HA 0.142 4.493 4.320 0.052 0.000 0.197 69 K C -0.804 175.825 176.600 0.049 0.000 1.535 69 K CA 0.612 56.936 56.287 0.062 0.000 1.170 69 K CB 1.923 34.432 32.500 0.015 0.000 1.596 69 K HN -0.534 7.776 8.250 0.237 0.082 0.584 70 N N 1.649 120.355 118.700 0.011 0.000 2.750 70 N HA 0.304 4.860 4.740 -0.306 0.000 0.253 70 N C -0.121 175.241 175.510 -0.246 0.000 1.408 70 N CA -0.480 52.425 53.050 -0.242 0.000 0.780 70 N CB 0.420 38.688 38.487 -0.365 0.000 1.191 70 N HN -0.125 8.302 8.380 0.078 0.000 0.511 71 W N -0.286 121.022 121.300 0.013 0.000 2.961 71 W HA -0.114 4.719 4.660 0.288 0.000 0.240 71 W C 0.360 176.923 176.519 0.073 0.000 1.305 71 W CA 0.582 58.015 57.345 0.147 0.000 1.465 71 W CB -0.292 29.237 29.460 0.116 0.000 1.135 71 W HN 0.160 8.359 8.180 0.032 0.000 0.688 72 R N 2.304 122.295 120.500 -0.849 0.000 2.113 72 R HA -0.540 3.216 4.340 -0.973 0.000 0.244 72 R C 1.896 178.195 176.300 -0.002 0.000 1.142 72 R CA 3.733 59.437 56.100 -0.659 0.000 0.953 72 R CB -0.749 29.179 30.300 -0.619 0.000 0.860 72 R HN -0.161 7.376 8.270 -1.078 0.087 0.438 73 H N -2.013 117.023 119.070 -0.056 0.000 2.387 73 H HA -0.129 4.408 4.556 -0.030 0.000 0.299 73 H C 2.453 177.835 175.328 0.090 0.000 1.090 73 H CA 1.167 57.215 56.048 -0.001 0.000 1.332 73 H CB -0.838 28.907 29.762 -0.028 0.000 1.386 73 H HN -0.607 7.354 8.280 -0.529 0.001 0.516 74 V N 1.317 121.425 119.914 0.324 0.000 2.237 74 V HA -0.415 3.973 4.120 0.240 -0.124 0.245 74 V C 1.949 178.266 176.094 0.372 0.000 1.046 74 V CA 3.619 66.125 62.300 0.344 0.000 1.007 74 V CB -0.653 31.471 31.823 0.501 0.000 0.638 74 V HN -0.351 7.911 8.190 0.312 0.115 0.445 75 Y N 0.290 120.805 120.300 0.358 0.000 2.102 75 Y HA -0.530 4.181 4.550 0.269 0.000 0.280 75 Y C 1.825 177.821 175.900 0.159 0.000 1.178 75 Y CA 3.496 61.780 58.100 0.307 0.000 1.146 75 Y CB -0.446 38.321 38.460 0.511 0.000 0.968 75 Y HN -0.210 8.529 8.280 0.765 0.000 0.504 76 K N -2.684 117.797 120.400 0.135 0.000 2.147 76 K HA -0.291 3.959 4.320 -0.117 0.000 0.205 76 K C 1.879 178.440 176.600 -0.064 0.000 1.049 76 K CA 2.102 58.371 56.287 -0.029 0.000 0.936 76 K CB -0.563 31.946 32.500 0.015 0.000 0.722 76 K HN -0.410 8.000 8.250 0.267 0.000 0.446 77 A N -1.196 121.619 122.820 -0.008 0.000 2.015 77 A HA -0.218 4.040 4.320 -0.104 0.000 0.219 77 A C 1.800 179.324 177.584 -0.100 0.000 1.163 77 A CA 2.859 54.857 52.037 -0.065 0.000 0.646 77 A CB -0.675 18.315 19.000 -0.017 0.000 0.806 77 A HN -0.555 7.506 8.150 0.075 0.134 0.448 78 M N -3.250 116.312 119.600 -0.062 0.000 2.254 78 M HA -0.397 4.045 4.480 -0.064 0.000 0.265 78 M C 1.732 177.965 176.300 -0.112 0.000 1.066 78 M CA 3.894 59.151 55.300 -0.072 0.000 1.123 78 M CB -0.258 32.328 32.600 -0.024 0.000 1.388 78 M HN -0.098 8.041 8.290 -0.019 0.140 0.425 79 T N 2.122 116.579 114.554 -0.161 0.000 2.857 79 T HA -0.208 4.079 4.350 -0.105 0.000 0.266 79 T C 1.927 176.589 174.700 -0.063 0.000 1.048 79 T CA 4.189 66.211 62.100 -0.129 0.000 1.139 79 T CB -0.313 68.444 68.868 -0.185 0.000 0.874 79 T HN -0.503 7.506 8.240 -0.194 0.115 0.455 80 L N 1.757 122.922 121.223 -0.098 0.000 2.179 80 L HA -0.056 4.245 4.340 -0.065 0.000 0.208 80 L C 1.236 178.073 176.870 -0.055 0.000 1.096 80 L CA 2.527 57.319 54.840 -0.080 0.000 0.779 80 L CB -0.237 41.744 42.059 -0.130 0.000 0.922 80 L HN -0.658 7.498 8.230 -0.124 0.000 0.443 81 M N -0.419 119.109 119.600 -0.120 0.000 2.349 81 M HA -0.214 4.159 4.480 -0.180 0.000 0.266 81 M C 1.741 178.008 176.300 -0.055 0.000 1.076 81 M CA 3.391 58.598 55.300 -0.156 0.000 1.126 81 M CB 0.102 32.536 32.600 -0.277 0.000 1.392 81 M HN -0.344 7.781 8.290 -0.137 0.083 0.440 82 E N -0.868 119.320 120.200 -0.020 0.000 2.190 82 E HA -0.265 4.080 4.350 -0.007 0.000 0.191 82 E C 1.740 178.359 176.600 0.030 0.000 0.978 82 E CA 2.234 58.636 56.400 0.003 0.000 0.839 82 E CB 0.323 30.024 29.700 0.001 0.000 0.787 82 E HN -0.244 8.075 8.360 -0.031 0.022 0.473 83 Y N 0.213 120.476 120.300 -0.062 0.000 2.184 83 Y HA -0.329 4.200 4.550 -0.036 0.000 0.290 83 Y C 1.771 177.647 175.900 -0.040 0.000 1.129 83 Y CA 3.572 61.645 58.100 -0.045 0.000 1.144 83 Y CB 0.406 38.837 38.460 -0.050 0.000 0.995 83 Y HN -0.420 7.962 8.280 0.170 0.000 0.513 84 L N -2.423 118.918 121.223 0.197 0.000 2.056 84 L HA -0.371 4.093 4.340 0.113 -0.056 0.207 84 L C 1.838 178.679 176.870 -0.049 0.000 1.078 84 L CA 2.705 57.596 54.840 0.085 0.000 0.749 84 L CB -0.191 41.928 42.059 0.099 0.000 0.901 84 L HN -0.516 7.850 8.230 0.226 0.000 0.433 85 I N -3.759 116.791 120.570 -0.034 0.000 2.530 85 I HA -0.551 3.596 4.170 -0.038 0.000 0.257 85 I C 0.992 177.053 176.117 -0.095 0.000 1.179 85 I CA 3.140 64.411 61.300 -0.048 0.000 1.440 85 I CB -0.420 37.569 38.000 -0.018 0.000 1.087 85 I HN -0.671 7.535 8.210 -0.007 0.000 0.440 86 K N -2.430 117.886 120.400 -0.140 0.000 2.218 86 K HA -0.047 4.201 4.320 -0.119 0.000 0.222 86 K C 1.890 178.376 176.600 -0.190 0.000 1.030 86 K CA 1.891 58.079 56.287 -0.164 0.000 0.946 86 K CB 0.216 32.593 32.500 -0.204 0.000 1.000 86 K HN -0.618 7.371 8.250 -0.153 0.168 0.461 87 T N -1.071 113.312 114.554 -0.286 0.000 2.985 87 T HA -0.068 4.232 4.350 -0.082 0.000 0.266 87 T C 1.620 176.252 174.700 -0.113 0.000 1.076 87 T CA 1.936 63.929 62.100 -0.179 0.000 1.135 87 T CB 0.225 68.913 68.868 -0.300 0.000 0.890 87 T HN -0.524 7.448 8.240 -0.447 0.000 0.480 88 G N 0.889 109.583 108.800 -0.176 0.000 2.672 88 G HA2 -0.295 3.646 3.960 -0.043 0.000 0.218 88 G HA3 -0.295 3.633 3.960 -0.131 -0.047 0.218 88 G C -0.523 173.951 174.900 -0.709 0.000 1.238 88 G CA 1.435 46.411 45.100 -0.207 0.000 0.791 88 G HN -0.611 7.457 8.290 -0.221 0.090 0.606 89 S N -2.694 112.674 115.700 -0.553 0.000 2.683 89 S HA 0.081 4.113 4.470 -0.730 0.000 0.264 89 S C -0.767 173.618 174.600 -0.360 0.000 1.066 89 S CA -0.501 57.294 58.200 -0.676 0.000 0.846 89 S CB 1.023 63.685 63.200 -0.897 0.000 1.114 89 S HN -0.479 7.630 8.310 -0.336 0.000 0.476 90 E N 2.138 122.165 120.200 -0.287 0.000 2.358 90 E HA -0.082 4.182 4.350 -0.143 0.000 0.195 90 E C 1.008 177.484 176.600 -0.206 0.000 1.010 90 E CA 2.579 58.869 56.400 -0.184 0.000 0.856 90 E CB -0.328 29.296 29.700 -0.125 0.000 0.795 90 E HN 0.484 8.669 8.360 -0.292 0.000 0.504 91 R N -1.410 118.877 120.500 -0.354 0.000 2.161 91 R HA -0.115 4.089 4.340 -0.227 0.000 0.213 91 R C 1.497 177.623 176.300 -0.289 0.000 1.055 91 R CA 2.745 58.590 56.100 -0.425 0.000 0.996 91 R CB -0.784 28.995 30.300 -0.868 0.000 0.901 91 R HN 0.118 8.077 8.270 -0.443 0.045 0.456 92 V N 0.606 120.359 119.914 -0.269 0.000 2.515 92 V HA -0.337 4.116 4.120 0.555 0.000 0.250 92 V C 1.542 177.698 176.094 0.102 0.000 1.058 92 V CA 3.595 65.973 62.300 0.130 0.000 1.064 92 V CB -0.282 31.567 31.823 0.044 0.000 0.675 92 V HN -0.182 7.770 8.190 -0.397 0.000 0.461 93 S N -0.725 114.977 115.700 0.003 0.000 2.395 93 S HA -0.283 4.208 4.470 0.036 0.000 0.225 93 S C 1.518 176.142 174.600 0.040 0.000 1.027 93 S CA 3.283 61.493 58.200 0.017 0.000 0.965 93 S CB -0.045 63.138 63.200 -0.028 0.000 0.812 93 S HN -0.581 7.669 8.310 -0.070 0.019 0.482 94 Q N 1.135 120.952 119.800 0.028 0.000 2.084 94 Q HA -0.322 4.030 4.340 0.019 0.000 0.202 94 Q C 2.231 178.282 176.000 0.085 0.000 0.978 94 Q CA 3.035 58.861 55.803 0.039 0.000 0.844 94 Q CB -0.249 28.500 28.738 0.020 0.000 0.898 94 Q HN -0.696 7.570 8.270 -0.007 0.000 0.426 95 Q N -0.429 119.472 119.800 0.168 0.000 2.119 95 Q HA -0.225 4.206 4.340 0.152 0.000 0.201 95 Q C 2.168 178.279 176.000 0.186 0.000 0.972 95 Q CA 3.094 59.023 55.803 0.210 0.000 0.847 95 Q CB -0.376 28.583 28.738 0.368 0.000 0.903 95 Q HN -0.363 8.026 8.270 0.197 0.000 0.433 96 C N -1.369 118.053 119.300 0.203 0.000 2.425 96 C HA -0.392 4.276 4.460 0.347 0.000 0.277 96 C C 1.443 176.464 174.990 0.052 0.000 1.280 96 C CA 3.624 62.759 59.018 0.196 0.000 1.744 96 C CB -0.490 27.339 27.740 0.147 0.000 1.989 96 C HN -0.542 7.697 8.230 0.189 0.103 0.491 97 K N -1.783 118.626 120.400 0.015 0.000 2.155 97 K HA -0.276 4.001 4.320 -0.072 0.000 0.203 97 K C 3.046 179.577 176.600 -0.115 0.000 1.052 97 K CA 3.094 59.350 56.287 -0.052 0.000 0.948 97 K CB -0.066 32.419 32.500 -0.024 0.000 0.728 97 K HN -0.689 7.493 8.250 0.041 0.093 0.448 98 E N -3.818 116.339 120.200 -0.072 0.000 2.358 98 E HA -0.093 4.201 4.350 -0.094 0.000 0.195 98 E C 0.546 177.031 176.600 -0.191 0.000 1.010 98 E CA 1.771 58.113 56.400 -0.096 0.000 0.856 98 E CB 0.252 29.937 29.700 -0.025 0.000 0.795 98 E HN -0.529 7.711 8.360 -0.014 0.111 0.504 99 N N -1.183 117.382 118.700 -0.225 0.000 2.480 99 N HA 0.245 4.783 4.740 -0.338 0.000 0.281 99 N C -0.566 174.724 175.510 -0.366 0.000 1.381 99 N CA -1.315 51.518 53.050 -0.362 0.000 0.903 99 N CB 0.826 38.992 38.487 -0.536 0.000 1.274 99 N HN -0.310 7.829 8.380 -0.132 0.162 0.505 100 M N 0.565 119.879 119.600 -0.477 0.000 2.279 100 M HA -0.320 4.120 4.480 -0.133 -0.039 0.264 100 M C 0.908 177.048 176.300 -0.268 0.000 1.062 100 M CA 3.824 58.914 55.300 -0.349 0.000 1.099 100 M CB -0.053 32.288 32.600 -0.432 0.000 1.394 100 M HN -0.951 6.933 8.290 -0.578 0.059 0.426 101 Y N -4.059 116.213 120.300 -0.046 0.000 2.333 101 Y HA -0.317 4.227 4.550 -0.010 0.000 0.290 101 Y C 1.432 177.305 175.900 -0.045 0.000 1.144 101 Y CA 1.926 60.002 58.100 -0.040 0.000 1.228 101 Y CB -2.039 36.383 38.460 -0.064 0.000 0.985 101 Y HN -0.213 7.369 8.280 -1.119 0.026 0.542 102 A N -1.021 121.787 122.820 -0.020 0.000 1.898 102 A HA -0.179 4.142 4.320 0.002 0.000 0.214 102 A C 1.420 179.105 177.584 0.168 0.000 1.183 102 A CA 2.678 54.688 52.037 -0.045 0.000 0.622 102 A CB -0.666 18.017 19.000 -0.530 0.000 0.824 102 A HN -0.413 7.504 8.150 -0.148 0.144 0.444 103 V N -3.524 116.517 119.914 0.212 0.000 2.667 103 V HA -0.458 3.875 4.120 0.354 0.000 0.252 103 V C 1.947 178.148 176.094 0.178 0.000 1.065 103 V CA 3.378 65.841 62.300 0.272 0.000 1.083 103 V CB -0.145 31.827 31.823 0.249 0.000 0.692 103 V HN -0.845 7.408 8.190 0.104 0.000 0.468 104 Q N -2.607 117.277 119.800 0.139 0.000 2.302 104 Q HA -0.157 4.254 4.340 0.118 0.000 0.202 104 Q C 1.754 177.839 176.000 0.141 0.000 0.936 104 Q CA 2.077 57.957 55.803 0.129 0.000 0.886 104 Q CB 0.141 28.954 28.738 0.124 0.000 0.986 104 Q HN -0.177 8.139 8.270 0.121 0.026 0.487 105 T N 1.592 116.234 114.554 0.146 0.000 2.946 105 T HA -0.275 4.330 4.350 0.127 -0.178 0.271 105 T C 1.283 176.097 174.700 0.190 0.000 1.104 105 T CA 3.508 65.693 62.100 0.140 0.000 1.114 105 T CB -0.195 68.739 68.868 0.109 0.000 0.867 105 T HN -0.480 7.754 8.240 0.145 0.093 0.513 106 L N -2.346 119.006 121.223 0.214 0.000 2.127 106 L HA -0.198 4.403 4.340 0.435 0.000 0.203 106 L C 1.713 178.722 176.870 0.231 0.000 1.080 106 L CA 2.370 57.391 54.840 0.301 0.000 0.768 106 L CB -0.500 41.724 42.059 0.274 0.000 0.924 106 L HN -0.661 7.622 8.230 0.192 0.062 0.444 107 K N -0.510 119.981 120.400 0.152 0.000 2.160 107 K HA -0.370 4.145 4.320 0.062 -0.157 0.206 107 K C 0.531 177.174 176.600 0.072 0.000 1.047 107 K CA 2.748 59.088 56.287 0.088 0.000 0.930 107 K CB -0.048 32.498 32.500 0.076 0.000 0.720 107 K HN -0.397 7.857 8.250 0.151 0.086 0.450 108 D N -5.915 114.553 120.400 0.114 0.000 2.366 108 D HA -0.110 4.558 4.640 0.046 0.000 0.205 108 D C 0.154 176.548 176.300 0.157 0.000 1.022 108 D CA 0.481 54.539 54.000 0.096 0.000 0.868 108 D CB 0.319 41.176 40.800 0.095 0.000 0.953 108 D HN -0.713 7.717 8.370 0.146 0.028 0.514 109 F N 3.376 123.354 119.950 0.047 0.000 2.495 109 F HA -0.205 4.380 4.527 0.096 0.000 0.339 109 F C -1.288 174.544 175.800 0.053 0.000 1.226 109 F CA 0.369 58.416 58.000 0.078 0.000 0.998 109 F CB -1.401 37.663 39.000 0.106 0.000 1.180 109 F HN -1.020 7.350 8.300 0.338 0.133 0.611 110 Q N 5.820 125.570 119.800 -0.083 0.000 2.325 110 Q HA 0.204 4.256 4.340 -0.479 0.000 0.270 110 Q C -2.057 173.853 176.000 -0.149 0.000 1.020 110 Q CA -1.090 54.550 55.803 -0.271 0.000 0.785 110 Q CB 1.950 30.586 28.738 -0.171 0.000 1.259 110 Q HN -0.388 7.951 8.270 0.115 0.000 0.452 111 Y N 4.262 124.413 120.300 -0.249 0.000 2.482 111 Y HA 0.189 4.728 4.550 -0.019 0.000 0.334 111 Y C -1.902 173.966 175.900 -0.053 0.000 1.091 111 Y CA 0.275 58.339 58.100 -0.060 0.000 1.027 111 Y CB 2.985 41.494 38.460 0.082 0.000 1.306 111 Y HN 0.301 8.432 8.280 -0.248 0.000 0.446 112 V N 5.014 125.113 119.914 0.309 0.000 2.792 112 V HA 0.198 4.412 4.120 0.157 0.000 0.360 112 V C -1.691 174.524 176.094 0.202 0.000 1.306 112 V CA -1.345 61.062 62.300 0.178 0.000 1.245 112 V CB 0.359 32.217 31.823 0.058 0.000 1.382 112 V HN 0.258 8.628 8.190 0.301 0.000 0.636 113 D N -0.872 119.715 120.400 0.312 0.000 10.226 113 D HA -0.398 4.354 4.640 0.187 0.000 0.359 113 D C 0.199 176.608 176.300 0.182 0.000 2.990 113 D CA 1.870 55.991 54.000 0.202 0.000 2.347 113 D CB 0.960 41.821 40.800 0.102 0.000 1.140 113 D HN -0.182 8.481 8.370 0.489 0.000 1.059 114 R N -1.398 119.181 120.500 0.132 0.000 2.119 114 R HA -0.279 4.121 4.340 0.100 0.000 0.246 114 R C -0.017 176.319 176.300 0.061 0.000 1.146 114 R CA 1.652 57.806 56.100 0.090 0.000 0.962 114 R CB 0.215 30.553 30.300 0.063 0.000 0.863 114 R HN 0.212 8.550 8.270 0.112 0.000 0.442 115 D N -0.129 120.304 120.400 0.054 0.000 2.365 115 D HA 0.129 4.787 4.640 0.030 0.000 0.235 115 D C -1.229 175.093 176.300 0.036 0.000 1.368 115 D CA -0.131 53.890 54.000 0.036 0.000 1.001 115 D CB 0.569 41.384 40.800 0.025 0.000 1.364 115 D HN -0.402 7.998 8.370 0.060 0.006 0.577 116 G N 1.001 109.824 108.800 0.037 0.000 3.107 116 G HA2 0.216 4.194 3.960 0.031 0.000 0.233 116 G HA3 0.216 4.266 3.960 0.048 -0.062 0.233 116 G C -1.855 173.059 174.900 0.023 0.000 1.168 116 G CA -0.094 45.027 45.100 0.036 0.000 0.801 116 G HN 0.081 8.392 8.290 0.035 0.000 0.605 117 K N 0.285 120.700 120.400 0.024 0.000 2.203 117 K HA 0.213 4.533 4.320 -0.000 0.000 0.251 117 K C -0.997 175.599 176.600 -0.006 0.000 0.944 117 K CA -0.931 55.361 56.287 0.008 0.000 0.829 117 K CB 1.805 34.313 32.500 0.014 0.000 1.125 117 K HN 0.039 8.311 8.250 0.037 0.000 0.430 118 D N 2.063 122.444 120.400 -0.032 0.000 2.508 118 D HA 0.038 4.631 4.640 -0.078 0.000 0.224 118 D C 0.005 176.247 176.300 -0.096 0.000 1.171 118 D CA 0.209 54.166 54.000 -0.071 0.000 1.006 118 D CB -0.752 40.002 40.800 -0.077 0.000 1.073 118 D HN 0.298 8.650 8.370 -0.029 0.000 0.513 119 Q N 2.086 121.828 119.800 -0.096 0.000 2.155 119 Q HA 0.309 4.571 4.340 -0.129 0.000 0.220 119 Q C 0.561 176.341 176.000 -0.368 0.000 0.819 119 Q CA -0.777 54.956 55.803 -0.118 0.000 1.032 119 Q CB 0.637 29.403 28.738 0.046 0.000 1.151 119 Q HN -0.490 7.742 8.270 -0.063 0.000 0.487 120 G N -0.009 108.486 108.800 -0.508 0.000 3.591 120 G HA2 0.147 2.992 3.960 -1.858 0.000 0.282 120 G HA3 0.147 3.598 3.960 -0.848 0.000 0.282 120 G C -0.542 173.887 174.900 -0.786 0.000 1.238 120 G CA 0.012 44.509 45.100 -1.005 0.000 0.993 120 G HN 0.221 8.245 8.290 -0.338 0.064 0.542 121 V N 1.366 120.924 119.914 -0.594 0.000 2.500 121 V HA -0.207 3.712 4.120 -0.335 0.000 0.243 121 V C 0.519 176.360 176.094 -0.422 0.000 1.039 121 V CA 1.974 64.035 62.300 -0.398 0.000 1.053 121 V CB 0.728 32.394 31.823 -0.262 0.000 0.695 121 V HN -0.286 7.481 8.190 -0.542 0.098 0.463 122 N N -1.162 117.214 118.700 -0.540 0.000 2.133 122 N HA -0.381 4.188 4.740 -0.285 0.000 0.193 122 N C 1.705 176.940 175.510 -0.458 0.000 1.012 122 N CA 3.306 56.044 53.050 -0.519 0.000 0.871 122 N CB -0.487 37.559 38.487 -0.736 0.000 1.011 122 N HN 0.194 8.230 8.380 -0.574 0.000 0.435 123 V N -1.090 118.458 119.914 -0.610 0.000 2.488 123 V HA -0.317 4.014 4.120 0.352 0.000 0.246 123 V C 0.824 176.910 176.094 -0.014 0.000 1.046 123 V CA 2.265 64.507 62.300 -0.097 0.000 1.053 123 V CB -0.055 31.666 31.823 -0.169 0.000 0.679 123 V HN -0.343 7.229 8.190 -1.003 0.016 0.458 124 R N 0.412 120.818 120.500 -0.158 0.000 2.097 124 R HA -0.399 3.936 4.340 -0.009 0.000 0.236 124 R C 2.344 178.644 176.300 -0.000 0.000 1.135 124 R CA 3.701 59.761 56.100 -0.067 0.000 0.934 124 R CB -0.264 29.952 30.300 -0.139 0.000 0.846 124 R HN -0.719 7.265 8.270 -0.329 0.089 0.431 125 E N -2.751 117.437 120.200 -0.019 0.000 2.204 125 E HA -0.284 4.077 4.350 0.019 0.000 0.194 125 E C 2.206 178.853 176.600 0.077 0.000 0.989 125 E CA 2.741 59.154 56.400 0.022 0.000 0.824 125 E CB -0.389 29.313 29.700 0.003 0.000 0.756 125 E HN -0.359 7.957 8.360 -0.074 0.000 0.477 126 K N 0.327 120.809 120.400 0.138 0.000 1.985 126 K HA -0.296 4.124 4.320 0.167 0.000 0.210 126 K C 1.863 178.541 176.600 0.130 0.000 1.047 126 K CA 2.779 59.181 56.287 0.192 0.000 0.932 126 K CB -0.585 32.150 32.500 0.391 0.000 0.716 126 K HN -0.714 7.495 8.250 0.126 0.116 0.439 127 A N -1.533 121.374 122.820 0.146 0.000 1.917 127 A HA -0.286 4.110 4.320 0.128 0.000 0.219 127 A C 2.135 179.780 177.584 0.102 0.000 1.182 127 A CA 3.311 55.428 52.037 0.133 0.000 0.633 127 A CB -0.791 18.308 19.000 0.165 0.000 0.819 127 A HN -0.293 7.959 8.150 0.171 0.000 0.448 128 K N -1.525 118.927 120.400 0.086 0.000 2.103 128 K HA -0.293 4.067 4.320 0.067 0.000 0.207 128 K C 2.352 178.985 176.600 0.055 0.000 1.048 128 K CA 2.710 59.036 56.287 0.064 0.000 0.930 128 K CB -0.299 32.230 32.500 0.049 0.000 0.716 128 K HN -0.588 7.710 8.250 0.087 0.004 0.444 129 Q N -0.151 119.682 119.800 0.057 0.000 2.016 129 Q HA -0.267 4.095 4.340 0.037 0.000 0.200 129 Q C 2.231 178.255 176.000 0.040 0.000 0.978 129 Q CA 3.197 59.027 55.803 0.045 0.000 0.833 129 Q CB -0.358 28.410 28.738 0.049 0.000 0.895 129 Q HN -0.467 7.727 8.270 0.067 0.116 0.427 130 L N -0.909 120.342 121.223 0.046 0.000 2.089 130 L HA -0.429 3.927 4.340 0.027 0.000 0.213 130 L C 2.217 179.113 176.870 0.043 0.000 1.079 130 L CA 3.451 58.315 54.840 0.041 0.000 0.758 130 L CB 0.081 42.171 42.059 0.052 0.000 0.891 130 L HN -0.521 7.742 8.230 0.055 0.000 0.433 131 V N -2.969 116.976 119.914 0.051 0.000 2.591 131 V HA -0.439 3.704 4.120 0.038 0.000 0.249 131 V C 1.742 177.852 176.094 0.027 0.000 1.053 131 V CA 3.507 65.832 62.300 0.040 0.000 1.068 131 V CB -0.121 31.731 31.823 0.047 0.000 0.689 131 V HN -0.708 7.506 8.190 0.059 0.011 0.462 132 A N 0.445 123.282 122.820 0.028 0.000 1.845 132 A HA -0.233 4.099 4.320 0.020 0.000 0.215 132 A C 2.634 180.227 177.584 0.014 0.000 1.195 132 A CA 2.816 54.865 52.037 0.021 0.000 0.616 132 A CB -0.424 18.590 19.000 0.023 0.000 0.832 132 A HN -0.346 7.716 8.150 0.034 0.109 0.443 133 L N -1.360 119.871 121.223 0.014 0.000 1.989 133 L HA -0.399 3.943 4.340 0.004 0.000 0.211 133 L C 2.472 179.344 176.870 0.003 0.000 1.071 133 L CA 3.584 58.428 54.840 0.006 0.000 0.749 133 L CB 0.023 42.085 42.059 0.004 0.000 0.890 133 L HN -0.395 7.846 8.230 0.018 0.000 0.431 134 L N -3.815 117.411 121.223 0.006 0.000 2.349 134 L HA -0.281 4.058 4.340 -0.002 0.000 0.220 134 L C 0.434 177.304 176.870 0.002 0.000 1.130 134 L CA 1.975 56.818 54.840 0.004 0.000 0.791 134 L CB 0.244 42.311 42.059 0.013 0.000 0.918 134 L HN -0.793 7.444 8.230 0.012 0.000 0.444 135 R N -3.713 116.789 120.500 0.004 0.000 3.107 135 R HA 0.097 4.437 4.340 0.000 0.000 0.251 135 R C -1.483 174.821 176.300 0.006 0.000 1.818 135 R CA -0.625 55.477 56.100 0.003 0.000 1.228 135 R CB 0.613 30.914 30.300 0.001 0.000 1.459 135 R HN -0.592 7.491 8.270 0.008 0.191 0.520 136 D N 2.524 122.927 120.400 0.005 0.000 2.110 136 D HA -0.162 4.548 4.640 0.008 -0.065 0.202 136 D C -0.291 176.013 176.300 0.007 0.000 0.975 136 D CA 2.058 56.062 54.000 0.006 0.000 0.839 136 D CB 0.780 41.582 40.800 0.004 0.000 0.996 136 D HN 0.222 8.593 8.370 0.002 0.000 0.464 137 E N -1.079 119.124 120.200 0.005 0.000 2.277 137 E HA 0.126 4.481 4.350 0.007 0.000 0.266 137 E C -1.542 175.061 176.600 0.006 0.000 0.901 137 E CA -0.760 55.644 56.400 0.006 0.000 0.782 137 E CB 1.518 31.220 29.700 0.004 0.000 1.228 137 E HN -0.270 8.092 8.360 0.004 0.000 0.424 138 D N 1.135 121.540 120.400 0.007 0.000 2.457 138 D HA 0.187 4.831 4.640 0.007 0.000 0.240 138 D C 0.110 176.415 176.300 0.008 0.000 1.041 138 D CA -0.524 53.481 54.000 0.008 0.000 0.861 138 D CB 1.812 42.619 40.800 0.011 0.000 1.394 138 D HN 0.136 8.511 8.370 0.008 0.000 0.473 139 R N 2.680 123.184 120.500 0.007 0.000 4.071 139 R HA 0.134 4.478 4.340 0.006 0.000 0.220 139 R C -0.451 175.854 176.300 0.008 0.000 1.614 139 R CA -0.915 55.189 56.100 0.007 0.000 1.505 139 R CB -1.936 28.368 30.300 0.005 0.000 1.384 139 R HN 0.238 8.513 8.270 0.007 0.000 0.758 140 L N 0.288 121.517 121.223 0.009 0.000 3.010 140 L HA -0.230 4.117 4.340 0.011 0.000 0.571 140 L C 0.032 176.910 176.870 0.013 0.000 1.001 140 L CA 0.243 55.090 54.840 0.010 0.000 1.301 140 L CB 0.185 42.249 42.059 0.008 0.000 1.494 140 L HN -0.178 8.012 8.230 0.009 0.045 0.722 141 R N 4.633 125.143 120.500 0.016 0.000 3.141 141 R HA -0.129 4.223 4.340 0.021 0.000 0.244 141 R C -0.405 175.906 176.300 0.018 0.000 1.161 141 R CA 0.142 56.254 56.100 0.020 0.000 1.091 141 R CB 0.452 30.767 30.300 0.026 0.000 0.957 141 R HN 0.114 8.393 8.270 0.016 0.000 0.512 142 E N -0.671 119.542 120.200 0.021 0.000 2.626 142 E HA -0.016 4.343 4.350 0.014 0.000 0.345 142 E C -1.937 174.674 176.600 0.019 0.000 1.060 142 E CA 0.100 56.510 56.400 0.017 0.000 0.808 142 E CB 0.587 30.296 29.700 0.015 0.000 1.366 142 E HN 0.187 8.564 8.360 0.027 0.000 0.399 143 E N 1.670 121.881 120.200 0.019 0.000 2.158 143 E HA 0.307 4.668 4.350 0.018 0.000 0.271 143 E C -0.086 176.519 176.600 0.007 0.000 0.911 143 E CA -0.439 55.971 56.400 0.016 0.000 0.767 143 E CB 0.704 30.418 29.700 0.023 0.000 1.120 143 E HN 0.047 8.418 8.360 0.019 0.000 0.405 144 R N 0.000 120.502 120.500 0.003 0.000 2.786 144 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 144 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 144 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 144 R HN 0.000 8.272 8.270 0.004 0.000 0.535