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 6i1b_1_A DATA FIRST_RESID 1 DATA SEQUENCE APVRSLNCTL RDSQQKSLVM SGPYELKALH LQGQDMEQQV VFSMSFVQGE DATA SEQUENCE ESNDKIPVAL GLKEKNLYLS CVLKDDKPTL QLESVDPKNY PKKKMEKRFV DATA SEQUENCE FNKIEINNKL EFESAQFPNW YISTSQAENM PVFLGGTKGG QDITDFTMQF DATA SEQUENCE VSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 4.332 4.320 0.020 0.000 0.244 1 A C 0.000 177.604 177.584 0.034 0.000 1.274 1 A CA 0.000 52.051 52.037 0.024 0.000 0.836 1 A CB 0.000 19.019 19.000 0.032 0.000 0.831 2 P HA 0.118 4.559 4.420 0.035 0.000 0.271 2 P C -1.249 176.084 177.300 0.055 0.000 1.535 2 P CA -0.414 62.708 63.100 0.037 0.000 0.820 2 P CB -1.057 30.660 31.700 0.027 0.000 1.606 3 V N -4.091 115.864 119.914 0.068 0.000 3.184 3 V HA 0.254 4.439 4.120 0.108 0.000 0.308 3 V C -0.724 175.439 176.094 0.115 0.000 1.243 3 V CA -3.199 59.160 62.300 0.099 0.000 1.058 3 V CB 1.823 33.708 31.823 0.103 0.000 1.183 3 V HN -0.362 7.696 8.190 0.060 0.168 0.471 4 R N 1.312 121.910 120.500 0.162 0.000 2.500 4 R HA 0.273 4.693 4.340 0.134 0.000 0.299 4 R C -1.002 175.400 176.300 0.170 0.000 1.038 4 R CA -0.898 55.312 56.100 0.182 0.000 0.903 4 R CB 1.720 32.168 30.300 0.247 0.000 1.177 4 R HN 0.382 8.765 8.270 0.189 0.000 0.455 5 S N 3.387 119.145 115.700 0.098 0.000 2.645 5 S HA 0.670 5.275 4.470 -0.012 -0.142 0.266 5 S C -0.300 174.311 174.600 0.019 0.000 1.258 5 S CA -0.979 57.237 58.200 0.028 0.000 0.990 5 S CB 1.062 64.273 63.200 0.018 0.000 0.967 5 S HN 0.169 8.534 8.310 0.092 0.000 0.556 6 L N 1.189 122.369 121.223 -0.072 0.000 2.580 6 L HA 0.184 4.520 4.340 -0.007 0.000 0.266 6 L C -2.301 174.473 176.870 -0.160 0.000 0.955 6 L CA -0.275 54.508 54.840 -0.094 0.000 0.886 6 L CB 3.883 45.846 42.059 -0.161 0.000 1.263 6 L HN 0.651 8.745 8.230 -0.113 0.068 0.406 7 N N 5.831 124.466 118.700 -0.108 0.000 2.513 7 N HA 0.206 5.010 4.740 -0.109 -0.130 0.268 7 N C -0.794 174.621 175.510 -0.158 0.000 1.180 7 N CA 1.173 54.158 53.050 -0.108 0.000 0.948 7 N CB 0.693 39.147 38.487 -0.055 0.000 1.083 7 N HN 0.326 8.675 8.380 -0.051 0.000 0.455 8 C N 0.244 119.472 119.300 -0.121 0.000 3.279 8 C HA 0.650 5.177 4.460 -0.083 -0.117 0.386 8 C C -1.591 173.417 174.990 0.029 0.000 1.081 8 C CA -1.693 57.262 59.018 -0.105 0.000 1.192 8 C CB 3.157 30.746 27.740 -0.251 0.000 1.552 8 C HN 0.857 9.034 8.230 -0.089 0.000 0.559 9 T N -0.192 114.398 114.554 0.061 0.000 2.912 9 T HA 0.298 4.792 4.350 0.241 0.000 0.280 9 T C -1.344 173.461 174.700 0.174 0.000 0.989 9 T CA -1.867 60.325 62.100 0.153 0.000 0.995 9 T CB 1.707 70.624 68.868 0.082 0.000 1.077 9 T HN 0.093 8.356 8.240 0.038 0.000 0.531 10 L N -0.286 121.076 121.223 0.233 0.000 2.385 10 L HA 0.449 4.989 4.340 0.119 -0.129 0.273 10 L C -1.816 175.173 176.870 0.198 0.000 0.990 10 L CA -0.880 54.034 54.840 0.123 0.000 0.821 10 L CB 3.176 45.128 42.059 -0.177 0.000 1.279 10 L HN 0.426 8.874 8.230 0.362 0.000 0.412 11 R N 1.423 122.062 120.500 0.232 0.000 2.686 11 R HA 0.768 5.361 4.340 0.159 -0.158 0.286 11 R C -1.772 174.631 176.300 0.172 0.000 0.969 11 R CA -2.092 54.115 56.100 0.179 0.000 0.898 11 R CB 4.491 34.854 30.300 0.105 0.000 1.183 11 R HN 0.454 8.870 8.270 0.244 0.000 0.456 12 D N 2.040 122.435 120.400 -0.008 0.000 2.411 12 D HA 0.215 4.437 4.640 -0.696 0.000 0.251 12 D C 1.358 177.532 176.300 -0.210 0.000 1.201 12 D CA -1.045 52.744 54.000 -0.352 0.000 0.996 12 D CB 1.493 42.034 40.800 -0.431 0.000 1.101 12 D HN 0.187 8.562 8.370 0.008 0.000 0.504 13 S N -1.689 113.853 115.700 -0.264 0.000 2.537 13 S HA -0.315 4.100 4.470 -0.092 0.000 0.240 13 S C 0.550 175.093 174.600 -0.096 0.000 0.981 13 S CA 2.828 60.944 58.200 -0.139 0.000 0.948 13 S CB -0.059 63.055 63.200 -0.142 0.000 0.759 13 S HN 0.382 8.446 8.310 -0.411 0.000 0.531 14 Q N -1.221 118.511 119.800 -0.114 0.000 2.319 14 Q HA 0.031 4.348 4.340 -0.038 0.000 0.202 14 Q C 0.121 176.091 176.000 -0.051 0.000 0.896 14 Q CA -0.036 55.726 55.803 -0.068 0.000 0.942 14 Q CB -0.287 28.402 28.738 -0.083 0.000 1.083 14 Q HN -0.388 8.050 8.270 -0.164 -0.267 0.510 15 Q N -4.575 115.194 119.800 -0.052 0.000 2.360 15 Q HA -0.334 4.005 4.340 -0.002 0.000 0.192 15 Q C -1.302 174.674 176.000 -0.042 0.000 0.615 15 Q CA 1.821 57.613 55.803 -0.019 0.000 1.355 15 Q CB -1.072 27.676 28.738 0.016 0.000 1.324 15 Q HN 0.032 8.125 8.270 -0.067 0.137 0.885 16 K N -1.777 118.557 120.400 -0.110 0.000 2.154 16 K HA 0.092 4.329 4.320 -0.139 0.000 0.264 16 K C -0.761 175.821 176.600 -0.030 0.000 1.008 16 K CA 0.419 56.620 56.287 -0.143 0.000 0.937 16 K CB 1.387 33.721 32.500 -0.278 0.000 1.002 16 K HN -0.133 8.308 8.250 -0.129 -0.269 0.469 17 S N -0.265 115.435 115.700 -0.001 0.000 2.718 17 S HA 0.669 5.333 4.470 0.091 -0.140 0.300 17 S C -1.067 173.580 174.600 0.078 0.000 1.117 17 S CA -0.868 57.368 58.200 0.059 0.000 1.002 17 S CB 2.573 65.803 63.200 0.051 0.000 1.092 17 S HN -0.319 7.978 8.310 -0.023 0.000 0.542 18 L N 0.534 121.832 121.223 0.126 0.000 2.307 18 L HA 0.607 5.187 4.340 0.112 -0.173 0.282 18 L C -1.118 175.805 176.870 0.089 0.000 1.051 18 L CA -0.798 54.126 54.840 0.139 0.000 0.804 18 L CB 0.834 43.036 42.059 0.237 0.000 1.197 18 L HN -0.018 8.304 8.230 0.154 0.000 0.431 19 V N -0.347 119.603 119.914 0.059 0.000 2.735 19 V HA 0.521 4.631 4.120 -0.016 0.000 0.310 19 V C -1.567 174.533 176.094 0.009 0.000 1.061 19 V CA -3.015 59.293 62.300 0.013 0.000 0.913 19 V CB 3.872 35.701 31.823 0.010 0.000 1.005 19 V HN 1.001 9.118 8.190 0.069 0.114 0.428 20 M N 3.376 122.959 119.600 -0.029 0.000 2.557 20 M HA 0.284 4.892 4.480 -0.007 -0.132 0.328 20 M C -0.628 175.656 176.300 -0.027 0.000 1.423 20 M CA -0.046 55.235 55.300 -0.032 0.000 1.418 20 M CB -1.538 31.017 32.600 -0.074 0.000 1.381 20 M HN 0.434 8.690 8.290 -0.057 0.000 0.467 21 S N 4.582 120.279 115.700 -0.004 0.000 2.428 21 S HA 0.016 4.482 4.470 -0.007 0.000 0.230 21 S C 0.187 174.779 174.600 -0.014 0.000 1.014 21 S CA 0.861 59.059 58.200 -0.002 0.000 0.957 21 S CB 0.563 63.773 63.200 0.017 0.000 0.784 21 S HN 0.274 8.591 8.310 0.012 0.000 0.499 22 G N -1.142 107.646 108.800 -0.020 0.000 2.798 22 G HA2 0.433 4.366 3.960 -0.044 0.000 0.286 22 G HA3 0.433 4.385 3.960 -0.013 0.000 0.286 22 G C -2.157 172.679 174.900 -0.107 0.000 1.389 22 G CA -1.253 43.823 45.100 -0.040 0.000 0.894 22 G HN -0.665 7.595 8.290 -0.012 0.023 0.488 23 P HA -0.152 4.036 4.420 -0.387 0.000 0.213 23 P C -0.695 176.267 177.300 -0.564 0.000 1.170 23 P CA 1.402 64.222 63.100 -0.468 0.000 0.898 23 P CB 0.438 31.741 31.700 -0.661 0.000 0.787 24 Y N -4.209 116.103 120.300 0.020 0.000 2.774 24 Y HA 0.104 4.671 4.550 0.029 0.000 0.305 24 Y C -1.394 174.526 175.900 0.033 0.000 1.067 24 Y CA -1.391 56.726 58.100 0.028 0.000 1.304 24 Y CB -1.412 37.068 38.460 0.032 0.000 1.209 24 Y HN -0.267 7.931 8.280 -0.137 0.000 0.543 25 E N -1.011 119.243 120.200 0.091 0.000 2.290 25 E HA 0.386 4.801 4.350 0.109 0.000 0.274 25 E C -2.100 174.535 176.600 0.059 0.000 0.889 25 E CA -0.780 55.672 56.400 0.087 0.000 0.760 25 E CB 4.445 34.191 29.700 0.077 0.000 1.206 25 E HN -0.727 7.467 8.360 0.014 0.174 0.419 26 L N 2.320 123.588 121.223 0.075 0.000 2.333 26 L HA 0.709 5.230 4.340 0.054 -0.149 0.269 26 L C -0.827 176.091 176.870 0.081 0.000 1.010 26 L CA -1.153 53.731 54.840 0.072 0.000 0.818 26 L CB 3.423 45.537 42.059 0.091 0.000 1.306 26 L HN 0.402 8.686 8.230 0.089 0.000 0.430 27 K N -0.865 119.580 120.400 0.075 0.000 2.464 27 K HA 0.497 5.016 4.320 0.096 -0.141 0.253 27 K C -1.928 174.719 176.600 0.077 0.000 0.933 27 K CA -1.176 55.158 56.287 0.079 0.000 0.801 27 K CB 4.892 37.429 32.500 0.062 0.000 1.271 27 K HN 0.847 9.027 8.250 0.066 0.111 0.430 28 A N 4.346 127.214 122.820 0.081 0.000 2.258 28 A HA 0.995 5.578 4.320 0.062 -0.226 0.316 28 A C -1.687 175.906 177.584 0.015 0.000 1.279 28 A CA -1.591 50.481 52.037 0.058 0.000 0.876 28 A CB 1.294 20.339 19.000 0.075 0.000 1.170 28 A HN 0.017 8.224 8.150 0.095 0.000 0.520 29 L N 0.501 121.716 121.223 -0.014 0.000 2.654 29 L HA 0.545 4.838 4.340 -0.078 0.000 0.257 29 L C -1.752 175.063 176.870 -0.093 0.000 1.093 29 L CA -1.263 53.554 54.840 -0.038 0.000 0.903 29 L CB 2.356 44.444 42.059 0.048 0.000 1.520 29 L HN -0.182 8.047 8.230 -0.002 0.000 0.402 30 H N -0.046 119.040 119.070 0.026 0.000 3.086 30 H HA 0.024 4.593 4.556 0.022 0.000 0.265 30 H C -0.377 174.963 175.328 0.020 0.000 1.092 30 H CA 1.321 57.382 56.048 0.021 0.000 1.487 30 H CB -0.291 29.481 29.762 0.016 0.000 1.514 30 H HN 0.316 8.709 8.280 0.189 0.000 0.497 31 L N 5.807 127.082 121.223 0.088 0.000 2.296 31 L HA 0.304 4.682 4.340 0.063 0.000 0.286 31 L C -1.329 175.575 176.870 0.057 0.000 1.023 31 L CA -0.314 54.563 54.840 0.061 0.000 0.812 31 L CB 1.926 44.007 42.059 0.036 0.000 1.223 31 L HN 0.076 8.339 8.230 0.056 0.000 0.421 32 Q N 4.437 124.265 119.800 0.047 0.000 2.738 32 Q HA 0.172 4.533 4.340 0.034 0.000 0.301 32 Q C -1.281 174.734 176.000 0.025 0.000 0.901 32 Q CA -0.286 55.539 55.803 0.037 0.000 0.756 32 Q CB 3.267 32.031 28.738 0.043 0.000 1.463 32 Q HN 0.292 8.588 8.270 0.044 0.000 0.432 33 G N -0.670 108.142 108.800 0.020 0.000 2.750 33 G HA2 -0.344 3.623 3.960 0.012 0.000 0.228 33 G HA3 -0.344 3.624 3.960 0.013 0.000 0.228 33 G C 0.538 175.445 174.900 0.010 0.000 1.367 33 G CA -0.248 44.860 45.100 0.013 0.000 0.871 33 G HN -0.030 8.272 8.290 0.021 0.000 0.560 34 Q N -1.093 118.711 119.800 0.007 0.000 2.297 34 Q HA -0.368 3.973 4.340 0.003 0.000 0.208 34 Q C 1.469 177.470 176.000 0.002 0.000 0.981 34 Q CA 2.461 58.266 55.803 0.003 0.000 0.876 34 Q CB -0.196 28.543 28.738 0.001 0.000 0.921 34 Q HN 0.466 8.740 8.270 0.006 0.000 0.446 35 D N 0.902 121.305 120.400 0.005 0.000 2.384 35 D HA -0.200 4.440 4.640 0.001 0.000 0.222 35 D C 1.369 177.672 176.300 0.004 0.000 0.976 35 D CA 1.618 55.620 54.000 0.005 0.000 0.915 35 D CB -0.451 40.355 40.800 0.011 0.000 0.896 35 D HN 0.051 8.385 8.370 0.008 0.040 0.523 36 M N 0.448 120.052 119.600 0.006 0.000 2.346 36 M HA -0.378 4.108 4.480 0.010 0.000 0.263 36 M C 0.894 177.191 176.300 -0.006 0.000 1.064 36 M CA 3.099 58.402 55.300 0.005 0.000 1.083 36 M CB -0.064 32.541 32.600 0.008 0.000 1.399 36 M HN 0.134 8.190 8.290 0.007 0.238 0.435 37 E N -3.449 116.745 120.200 -0.010 0.000 2.401 37 E HA -0.271 4.065 4.350 -0.024 0.000 0.199 37 E C 1.119 177.701 176.600 -0.030 0.000 1.023 37 E CA 1.541 57.928 56.400 -0.021 0.000 0.859 37 E CB -0.793 28.895 29.700 -0.019 0.000 0.780 37 E HN -0.452 7.866 8.360 -0.007 0.038 0.523 38 Q N -1.826 117.960 119.800 -0.023 0.000 2.253 38 Q HA -0.004 4.312 4.340 -0.039 0.000 0.210 38 Q C -0.857 175.121 176.000 -0.037 0.000 0.907 38 Q CA -0.648 55.138 55.803 -0.029 0.000 0.948 38 Q CB -0.202 28.527 28.738 -0.015 0.000 1.033 38 Q HN -0.439 7.628 8.270 -0.014 0.194 0.471 39 Q N -1.508 118.266 119.800 -0.043 0.000 2.243 39 Q HA 0.027 4.347 4.340 -0.034 0.000 0.252 39 Q C -0.472 175.457 176.000 -0.118 0.000 0.909 39 Q CA -0.345 55.427 55.803 -0.052 0.000 0.922 39 Q CB 0.917 29.637 28.738 -0.030 0.000 1.215 39 Q HN -0.850 7.264 8.270 -0.040 0.132 0.427 40 V N 5.019 124.830 119.914 -0.172 0.000 3.170 40 V HA 0.075 4.008 4.120 -0.312 0.000 0.309 40 V C -0.436 175.352 176.094 -0.510 0.000 1.071 40 V CA -0.960 61.115 62.300 -0.375 0.000 1.063 40 V CB 1.282 32.801 31.823 -0.506 0.000 1.123 40 V HN -0.220 7.904 8.190 -0.110 0.000 0.464 41 V N 1.395 120.903 119.914 -0.677 0.000 2.488 41 V HA 0.188 4.064 4.120 -0.406 0.000 0.293 41 V C -1.377 174.326 176.094 -0.653 0.000 1.027 41 V CA -0.984 60.998 62.300 -0.530 0.000 0.862 41 V CB 1.469 33.133 31.823 -0.266 0.000 1.008 41 V HN 0.109 7.897 8.190 -0.670 0.000 0.428 42 F N 6.223 126.064 119.950 -0.181 0.000 2.397 42 F HA 0.157 4.540 4.527 -0.239 0.000 0.331 42 F C -1.412 174.249 175.800 -0.233 0.000 1.090 42 F CA -1.402 56.457 58.000 -0.235 0.000 1.065 42 F CB 1.685 40.511 39.000 -0.290 0.000 1.184 42 F HN 0.181 8.389 8.300 -0.154 0.000 0.499 43 S N 1.242 116.891 115.700 -0.086 0.000 2.488 43 S HA 0.399 4.971 4.470 -0.122 -0.175 0.310 43 S C -0.218 174.287 174.600 -0.159 0.000 1.093 43 S CA -1.313 56.810 58.200 -0.128 0.000 1.129 43 S CB 0.549 63.672 63.200 -0.128 0.000 0.989 43 S HN 0.614 8.728 8.310 -0.115 0.127 0.479 44 M N 9.388 128.865 119.600 -0.204 0.000 2.243 44 M HA 0.217 4.763 4.480 -0.235 -0.207 0.341 44 M C -1.616 174.504 176.300 -0.300 0.000 1.130 44 M CA 1.013 56.144 55.300 -0.281 0.000 1.162 44 M CB 1.890 34.257 32.600 -0.390 0.000 1.497 44 M HN 0.730 8.897 8.290 -0.206 0.000 0.456 45 S N 2.689 118.224 115.700 -0.275 0.000 2.733 45 S HA 0.356 4.920 4.470 -0.172 -0.197 0.294 45 S C -0.714 173.786 174.600 -0.167 0.000 1.149 45 S CA -0.658 57.440 58.200 -0.170 0.000 1.034 45 S CB 1.955 65.166 63.200 0.018 0.000 1.015 45 S HN -0.167 8.006 8.310 -0.229 0.000 0.486 46 F N 7.183 127.185 119.950 0.087 0.000 2.506 46 F HA -0.059 4.528 4.527 0.100 0.000 0.369 46 F C 0.073 175.926 175.800 0.089 0.000 1.114 46 F CA 1.106 59.161 58.000 0.091 0.000 1.121 46 F CB -1.229 37.821 39.000 0.082 0.000 1.104 46 F HN -0.243 8.009 8.300 -0.081 0.000 0.564 47 V N 0.591 120.637 119.914 0.220 0.000 3.438 47 V HA 0.223 4.437 4.120 0.157 0.000 0.298 47 V C -1.293 174.890 176.094 0.149 0.000 1.148 47 V CA -3.110 59.290 62.300 0.166 0.000 0.994 47 V CB 1.649 33.560 31.823 0.146 0.000 1.236 47 V HN -0.475 7.837 8.190 0.202 0.000 0.455 48 Q N -0.384 119.484 119.800 0.112 0.000 2.222 48 Q HA 0.183 4.577 4.340 0.091 0.000 0.252 48 Q C -0.614 175.432 176.000 0.075 0.000 0.926 48 Q CA -0.460 55.395 55.803 0.087 0.000 0.899 48 Q CB 2.036 30.814 28.738 0.066 0.000 1.250 48 Q HN 0.300 8.634 8.270 0.107 0.000 0.441 49 G N 1.347 110.185 108.800 0.063 0.000 2.335 49 G HA2 -0.063 3.918 3.960 0.035 0.000 0.291 49 G HA3 -0.063 3.927 3.960 0.051 0.000 0.291 49 G C -2.201 172.722 174.900 0.039 0.000 1.261 49 G CA -0.168 44.960 45.100 0.046 0.000 0.871 49 G HN -0.183 8.145 8.290 0.062 0.000 0.491 50 E N 1.604 121.822 120.200 0.029 0.000 1.800 50 E HA -0.196 4.167 4.350 0.021 0.000 0.262 50 E C -0.668 175.954 176.600 0.036 0.000 1.219 50 E CA 0.425 56.840 56.400 0.025 0.000 1.051 50 E CB -0.964 28.745 29.700 0.015 0.000 1.074 50 E HN 0.108 8.481 8.360 0.023 0.000 0.433 51 E N 3.896 124.119 120.200 0.038 0.000 2.324 51 E HA -0.075 4.307 4.350 0.053 0.000 0.271 51 E C -0.456 176.163 176.600 0.031 0.000 1.028 51 E CA 0.557 56.982 56.400 0.041 0.000 0.890 51 E CB 0.813 30.536 29.700 0.038 0.000 1.004 51 E HN -0.141 8.223 8.360 0.034 0.016 0.431 52 S N 4.804 120.524 115.700 0.034 0.000 3.137 52 S HA 0.204 4.687 4.470 0.021 0.000 0.292 52 S C -0.190 174.424 174.600 0.023 0.000 1.041 52 S CA -1.494 56.722 58.200 0.026 0.000 0.956 52 S CB 1.134 64.350 63.200 0.027 0.000 1.360 52 S HN -0.076 8.259 8.310 0.042 0.000 0.690 53 N N -0.781 117.931 118.700 0.020 0.000 2.402 53 N HA 0.089 4.837 4.740 0.014 0.000 0.174 53 N C -0.502 175.019 175.510 0.020 0.000 1.027 53 N CA 1.534 54.593 53.050 0.016 0.000 0.891 53 N CB 0.502 38.996 38.487 0.012 0.000 1.016 53 N HN 0.180 8.572 8.380 0.020 0.000 0.439 54 D N -2.880 117.534 120.400 0.023 0.000 2.461 54 D HA 0.156 4.810 4.640 0.023 0.000 0.266 54 D C -0.402 175.919 176.300 0.035 0.000 1.085 54 D CA 0.746 54.761 54.000 0.024 0.000 0.887 54 D CB 0.971 41.781 40.800 0.016 0.000 1.309 54 D HN -0.099 8.285 8.370 0.024 0.000 0.498 55 K N 1.168 121.593 120.400 0.041 0.000 2.363 55 K HA -0.062 4.290 4.320 0.054 0.000 0.289 55 K C -1.406 175.239 176.600 0.075 0.000 1.063 55 K CA 0.571 56.891 56.287 0.055 0.000 0.967 55 K CB -0.675 31.856 32.500 0.051 0.000 0.987 55 K HN -0.283 7.988 8.250 0.036 0.000 0.473 56 I N 5.205 125.836 120.570 0.101 0.000 2.502 56 I HA 0.395 4.647 4.170 0.137 0.000 0.276 56 I C -2.487 173.744 176.117 0.189 0.000 1.057 56 I CA -3.339 58.054 61.300 0.155 0.000 1.163 56 I CB 1.587 39.709 38.000 0.203 0.000 1.288 56 I HN -0.164 8.100 8.210 0.091 0.000 0.479 57 P HA -0.015 4.652 4.420 0.165 -0.148 0.266 57 P C -0.945 176.473 177.300 0.196 0.000 1.215 57 P CA -0.241 62.956 63.100 0.162 0.000 0.763 57 P CB -0.898 30.870 31.700 0.114 0.000 0.806 58 V N -1.013 119.022 119.914 0.202 0.000 3.105 58 V HA 0.854 5.244 4.120 0.116 -0.200 0.311 58 V C -2.052 174.146 176.094 0.174 0.000 1.282 58 V CA -3.795 58.584 62.300 0.130 0.000 1.065 58 V CB 4.037 35.866 31.823 0.010 0.000 1.136 58 V HN -0.117 8.218 8.190 0.241 0.000 0.469 59 A N -1.939 120.937 122.820 0.094 0.000 2.402 59 A HA 0.638 5.312 4.320 0.301 -0.173 0.291 59 A C -1.331 176.258 177.584 0.008 0.000 1.051 59 A CA -1.229 50.910 52.037 0.171 0.000 0.716 59 A CB 2.568 21.710 19.000 0.237 0.000 1.223 59 A HN -0.344 7.794 8.150 -0.020 0.000 0.425 60 L N 3.972 125.142 121.223 -0.088 0.000 2.261 60 L HA 0.146 4.337 4.340 -0.248 0.000 0.289 60 L C -1.273 175.428 176.870 -0.282 0.000 1.059 60 L CA -0.872 53.809 54.840 -0.267 0.000 0.816 60 L CB 0.600 42.333 42.059 -0.544 0.000 1.191 60 L HN 0.647 8.862 8.230 -0.025 0.000 0.431 61 G N 1.967 110.527 108.800 -0.400 0.000 2.626 61 G HA2 0.615 4.160 3.960 -0.927 0.000 0.304 61 G HA3 0.615 3.698 3.960 -1.462 0.000 0.304 61 G C -1.085 173.544 174.900 -0.451 0.000 1.385 61 G CA -1.371 43.217 45.100 -0.853 0.000 0.957 61 G HN -0.197 7.920 8.290 -0.287 0.000 0.504 62 L N 5.604 126.623 121.223 -0.340 0.000 2.640 62 L HA -0.435 3.746 4.340 -0.265 0.000 0.280 62 L C 0.172 176.899 176.870 -0.237 0.000 1.229 62 L CA 1.220 55.908 54.840 -0.253 0.000 0.919 62 L CB -0.448 41.487 42.059 -0.208 0.000 1.168 62 L HN -0.027 7.995 8.230 -0.346 0.000 0.496 63 K N 6.024 126.295 120.400 -0.215 0.000 2.009 63 K HA -0.357 3.883 4.320 -0.135 0.000 0.210 63 K C 1.660 178.188 176.600 -0.119 0.000 1.049 63 K CA 2.429 58.625 56.287 -0.152 0.000 0.929 63 K CB 0.184 32.599 32.500 -0.140 0.000 0.714 63 K HN -0.179 7.919 8.250 -0.253 0.000 0.440 64 E N -2.146 117.975 120.200 -0.132 0.000 2.038 64 E HA -0.270 4.033 4.350 -0.078 0.000 0.195 64 E C 0.098 176.653 176.600 -0.074 0.000 1.000 64 E CA 1.916 58.258 56.400 -0.097 0.000 0.803 64 E CB 0.181 29.815 29.700 -0.110 0.000 0.750 64 E HN 0.362 8.621 8.360 -0.168 0.000 0.448 65 K N -3.190 117.158 120.400 -0.086 0.000 2.258 65 K HA 0.198 4.503 4.320 -0.025 0.000 0.236 65 K C -1.104 175.477 176.600 -0.031 0.000 1.008 65 K CA -1.008 55.251 56.287 -0.046 0.000 0.869 65 K CB 1.613 34.085 32.500 -0.047 0.000 1.171 65 K HN -0.413 7.766 8.250 -0.118 0.000 0.447 66 N N -0.165 118.562 118.700 0.044 0.000 2.466 66 N HA -0.027 4.811 4.740 0.163 0.000 0.251 66 N C -1.649 173.997 175.510 0.227 0.000 1.164 66 N CA -0.325 52.823 53.050 0.165 0.000 0.888 66 N CB -0.937 37.667 38.487 0.195 0.000 1.177 66 N HN 0.300 8.709 8.380 0.048 0.000 0.498 67 L N 0.143 121.407 121.223 0.069 0.000 2.260 67 L HA 0.063 4.661 4.340 0.222 -0.125 0.289 67 L C -1.380 175.509 176.870 0.032 0.000 1.057 67 L CA -0.267 54.648 54.840 0.126 0.000 0.811 67 L CB 0.367 42.477 42.059 0.084 0.000 1.184 67 L HN -1.016 7.093 8.230 -0.028 0.104 0.429 68 Y N 2.695 122.993 120.300 -0.004 0.000 2.341 68 Y HA 0.330 5.024 4.550 -0.002 -0.145 0.337 68 Y C 0.501 176.488 175.900 0.144 0.000 1.014 68 Y CA -1.317 56.791 58.100 0.013 0.000 1.111 68 Y CB 1.334 39.703 38.460 -0.152 0.000 1.194 68 Y HN 0.126 8.656 8.280 0.416 0.000 0.462 69 L N 4.599 125.930 121.223 0.179 0.000 2.483 69 L HA -0.105 4.427 4.340 0.136 -0.111 0.276 69 L C -0.219 176.877 176.870 0.378 0.000 1.213 69 L CA 1.753 56.681 54.840 0.147 0.000 0.843 69 L CB 0.309 42.266 42.059 -0.171 0.000 1.107 69 L HN 0.005 8.259 8.230 0.039 0.000 0.487 70 S N -0.670 115.207 115.700 0.295 0.000 2.536 70 S HA 0.486 5.296 4.470 0.174 -0.235 0.271 70 S C -1.273 173.405 174.600 0.130 0.000 1.134 70 S CA -1.469 56.834 58.200 0.172 0.000 0.897 70 S CB 2.880 66.097 63.200 0.028 0.000 1.094 70 S HN 0.641 9.079 8.310 0.213 0.000 0.473 71 C N 4.980 124.308 119.300 0.047 0.000 2.265 71 C HA 0.747 5.489 4.460 0.154 -0.190 0.332 71 C C -0.182 174.920 174.990 0.186 0.000 1.248 71 C CA -1.035 58.070 59.018 0.144 0.000 1.727 71 C CB -0.666 27.188 27.740 0.191 0.000 2.348 71 C HN -0.020 8.143 8.230 -0.112 0.000 0.519 72 V N 1.694 121.664 119.914 0.095 0.000 2.914 72 V HA 0.493 4.707 4.120 0.158 0.000 0.314 72 V C -1.780 174.249 176.094 -0.107 0.000 1.084 72 V CA -3.426 58.905 62.300 0.051 0.000 0.963 72 V CB 3.449 35.269 31.823 -0.004 0.000 1.025 72 V HN -0.126 8.092 8.190 0.046 0.000 0.432 73 L N 2.618 123.766 121.223 -0.125 0.000 2.349 73 L HA -0.019 4.195 4.340 -0.433 -0.134 0.275 73 L C 0.184 176.958 176.870 -0.159 0.000 1.115 73 L CA 0.272 54.957 54.840 -0.259 0.000 0.820 73 L CB 0.453 42.384 42.059 -0.215 0.000 1.135 73 L HN 0.236 8.464 8.230 -0.004 0.000 0.445 74 K N 5.500 125.797 120.400 -0.172 0.000 2.624 74 K HA 0.105 4.374 4.320 -0.085 0.000 0.200 74 K C -1.673 174.865 176.600 -0.103 0.000 1.036 74 K CA -0.370 55.852 56.287 -0.108 0.000 1.029 74 K CB -0.132 32.317 32.500 -0.086 0.000 1.317 74 K HN 0.539 8.525 8.250 -0.235 0.122 0.555 75 D N 3.066 123.411 120.400 -0.092 0.000 2.865 75 D HA -0.238 4.365 4.640 -0.062 0.000 0.231 75 D C -1.189 175.054 176.300 -0.095 0.000 1.069 75 D CA 0.730 54.684 54.000 -0.076 0.000 0.761 75 D CB -1.009 39.754 40.800 -0.061 0.000 1.081 75 D HN 0.217 8.535 8.370 -0.087 0.000 0.440 76 D N -5.739 114.591 120.400 -0.118 0.000 3.046 76 D HA -0.267 4.289 4.640 -0.141 0.000 0.210 76 D C -0.821 175.352 176.300 -0.211 0.000 1.124 76 D CA 1.312 55.230 54.000 -0.138 0.000 0.986 76 D CB -1.143 39.605 40.800 -0.085 0.000 1.118 76 D HN 0.250 8.551 8.370 -0.115 0.000 0.416 77 K N -0.426 119.828 120.400 -0.244 0.000 2.394 77 K HA 0.387 4.487 4.320 -0.367 0.000 0.260 77 K C -2.316 173.988 176.600 -0.493 0.000 0.967 77 K CA -2.776 53.314 56.287 -0.328 0.000 0.855 77 K CB 1.729 34.120 32.500 -0.182 0.000 1.101 77 K HN -0.359 7.587 8.250 -0.202 0.183 0.433 78 P HA -0.075 3.724 4.420 -1.034 0.000 0.267 78 P C -0.833 176.185 177.300 -0.470 0.000 1.200 78 P CA 0.261 62.767 63.100 -0.991 0.000 0.772 78 P CB 0.316 31.065 31.700 -1.585 0.000 0.855 79 T N 0.759 115.149 114.554 -0.272 0.000 2.769 79 T HA 0.235 4.617 4.350 0.054 0.000 0.306 79 T C -1.667 173.059 174.700 0.045 0.000 1.400 79 T CA -1.265 60.814 62.100 -0.035 0.000 1.007 79 T CB 3.456 72.306 68.868 -0.030 0.000 1.392 79 T HN -0.193 7.854 8.240 -0.321 0.000 0.500 80 L N 1.850 123.143 121.223 0.117 0.000 2.309 80 L HA 0.376 4.799 4.340 0.139 0.000 0.282 80 L C -0.967 175.965 176.870 0.103 0.000 1.036 80 L CA -0.649 54.265 54.840 0.123 0.000 0.806 80 L CB 1.949 44.078 42.059 0.117 0.000 1.220 80 L HN 0.306 8.633 8.230 0.161 0.000 0.429 81 Q N 5.015 124.876 119.800 0.101 0.000 2.472 81 Q HA 0.312 4.715 4.340 0.105 0.000 0.281 81 Q C -2.250 173.823 176.000 0.121 0.000 0.997 81 Q CA -0.954 54.907 55.803 0.097 0.000 0.828 81 Q CB 4.778 33.552 28.738 0.060 0.000 1.443 81 Q HN 0.251 8.593 8.270 0.119 0.000 0.390 82 L N 3.153 124.467 121.223 0.152 0.000 2.334 82 L HA 0.197 4.645 4.340 0.181 0.000 0.277 82 L C -0.576 176.406 176.870 0.186 0.000 1.075 82 L CA -0.249 54.709 54.840 0.198 0.000 0.804 82 L CB 1.118 43.329 42.059 0.253 0.000 1.174 82 L HN 0.620 8.950 8.230 0.167 0.000 0.438 83 E N 3.242 123.567 120.200 0.209 0.000 2.263 83 E HA 0.282 4.675 4.350 0.070 0.000 0.268 83 E C -1.700 175.006 176.600 0.175 0.000 0.884 83 E CA -1.487 55.007 56.400 0.158 0.000 0.766 83 E CB 3.997 33.806 29.700 0.182 0.000 1.196 83 E HN -0.022 8.485 8.360 0.245 0.000 0.416 84 S N 7.615 123.403 115.700 0.147 0.000 2.465 84 S HA 0.012 4.738 4.470 0.170 -0.153 0.280 84 S C 0.545 175.175 174.600 0.050 0.000 1.232 84 S CA 0.067 58.348 58.200 0.134 0.000 1.066 84 S CB 0.166 63.451 63.200 0.141 0.000 0.929 84 S HN 0.369 8.751 8.310 0.119 0.000 0.494 85 V N 3.240 123.140 119.914 -0.023 0.000 3.553 85 V HA 0.271 4.306 4.120 -0.141 0.000 0.287 85 V C -1.715 174.386 176.094 0.012 0.000 1.111 85 V CA -2.544 59.642 62.300 -0.190 0.000 0.950 85 V CB 1.479 32.790 31.823 -0.854 0.000 1.243 85 V HN -0.051 8.175 8.190 0.060 0.000 0.443 86 D N -0.633 119.873 120.400 0.177 0.000 2.316 86 D HA 0.219 4.908 4.640 0.083 0.000 0.245 86 D C -0.619 175.758 176.300 0.128 0.000 1.171 86 D CA -2.764 51.324 54.000 0.146 0.000 0.856 86 D CB 0.737 41.585 40.800 0.079 0.000 1.090 86 D HN -0.110 8.468 8.370 0.347 0.000 0.476 87 P HA 0.018 4.508 4.420 0.117 0.000 0.234 87 P C -0.328 176.991 177.300 0.032 0.000 1.167 87 P CA 1.081 64.226 63.100 0.076 0.000 0.763 87 P CB 0.113 31.849 31.700 0.061 0.000 0.835 88 K N -2.310 118.085 120.400 -0.009 0.000 2.214 88 K HA -0.048 4.254 4.320 -0.029 0.000 0.201 88 K C 0.869 177.395 176.600 -0.124 0.000 1.049 88 K CA 1.500 57.757 56.287 -0.050 0.000 0.978 88 K CB 0.409 32.879 32.500 -0.050 0.000 0.842 88 K HN -0.546 7.840 8.250 -0.002 -0.137 0.474 89 N N -3.492 115.065 118.700 -0.239 0.000 2.416 89 N HA -0.107 4.438 4.740 -0.325 0.000 0.177 89 N C -0.721 174.406 175.510 -0.639 0.000 1.036 89 N CA 0.798 53.561 53.050 -0.479 0.000 0.901 89 N CB 0.589 38.658 38.487 -0.697 0.000 0.976 89 N HN -0.377 7.884 8.380 -0.198 0.000 0.444 90 Y N -1.499 118.708 120.300 -0.154 0.000 2.420 90 Y HA 0.136 4.653 4.550 -0.179 -0.074 0.334 90 Y C -2.124 173.744 175.900 -0.053 0.000 1.094 90 Y CA -2.110 55.870 58.100 -0.201 0.000 1.126 90 Y CB 0.430 38.581 38.460 -0.514 0.000 1.217 90 Y HN -0.409 7.724 8.280 -0.201 0.026 0.462 91 P HA 0.060 4.622 4.420 0.237 0.000 0.274 91 P C -1.851 175.503 177.300 0.090 0.000 1.231 91 P CA -0.559 62.655 63.100 0.191 0.000 0.790 91 P CB 1.014 32.835 31.700 0.201 0.000 0.951 92 K N -0.325 120.140 120.400 0.109 0.000 2.480 92 K HA 0.201 4.527 4.320 0.010 0.000 0.258 92 K C -0.679 175.967 176.600 0.077 0.000 0.990 92 K CA -1.862 54.447 56.287 0.036 0.000 0.857 92 K CB 3.055 35.523 32.500 -0.054 0.000 1.384 92 K HN -0.246 8.113 8.250 0.182 0.000 0.446 93 K N -0.022 120.412 120.400 0.056 0.000 2.283 93 K HA -0.187 4.190 4.320 0.094 0.000 0.202 93 K C -0.898 175.751 176.600 0.080 0.000 1.048 93 K CA 1.781 58.112 56.287 0.074 0.000 0.948 93 K CB 0.209 32.743 32.500 0.056 0.000 0.742 93 K HN 0.163 8.431 8.250 0.030 0.000 0.458 94 K N -2.075 118.367 120.400 0.071 0.000 2.207 94 K HA 0.085 4.454 4.320 0.083 0.000 0.255 94 K C -1.754 174.921 176.600 0.126 0.000 0.941 94 K CA -0.756 55.580 56.287 0.081 0.000 0.825 94 K CB 1.415 33.947 32.500 0.053 0.000 1.119 94 K HN -0.502 7.744 8.250 0.052 0.036 0.430 95 M N 2.029 121.714 119.600 0.142 0.000 2.484 95 M HA 0.130 4.768 4.480 0.264 0.000 0.289 95 M C -0.981 175.438 176.300 0.198 0.000 1.206 95 M CA -1.495 53.933 55.300 0.214 0.000 0.892 95 M CB 4.292 37.023 32.600 0.219 0.000 1.712 95 M HN 0.158 8.516 8.290 0.114 0.000 0.462 96 E N 1.165 121.546 120.200 0.300 0.000 2.404 96 E HA -0.051 4.330 4.350 0.053 0.000 0.261 96 E C 0.659 177.226 176.600 -0.055 0.000 1.074 96 E CA -0.348 56.117 56.400 0.109 0.000 0.917 96 E CB 0.952 30.712 29.700 0.100 0.000 0.965 96 E HN 0.264 8.917 8.360 0.489 0.000 0.433 97 K N 1.355 121.653 120.400 -0.170 0.000 2.089 97 K HA -0.332 3.858 4.320 -0.217 0.000 0.210 97 K C 2.284 178.619 176.600 -0.442 0.000 1.048 97 K CA 3.083 59.202 56.287 -0.281 0.000 0.926 97 K CB -0.526 31.776 32.500 -0.330 0.000 0.714 97 K HN 0.484 8.644 8.250 -0.149 0.000 0.448 98 R N -2.835 117.332 120.500 -0.556 0.000 2.119 98 R HA -0.277 3.720 4.340 -0.572 0.000 0.246 98 R C 2.247 178.146 176.300 -0.667 0.000 1.146 98 R CA 2.741 58.410 56.100 -0.717 0.000 0.962 98 R CB -0.568 29.156 30.300 -0.961 0.000 0.863 98 R HN 0.188 8.149 8.270 -0.497 0.011 0.442 99 F N -5.649 114.249 119.950 -0.085 0.000 2.754 99 F HA 0.265 5.151 4.527 0.310 -0.174 0.297 99 F C -0.708 175.165 175.800 0.121 0.000 1.122 99 F CA -0.462 57.599 58.000 0.101 0.000 1.400 99 F CB 0.432 39.452 39.000 0.034 0.000 1.117 99 F HN -0.398 7.397 8.300 -0.676 0.099 0.587 100 V N 0.536 120.445 119.914 -0.009 0.000 2.432 100 V HA 0.324 4.787 4.120 0.200 -0.223 0.271 100 V C -1.227 174.731 176.094 -0.226 0.000 1.046 100 V CA -0.933 61.376 62.300 0.015 0.000 0.945 100 V CB -0.265 31.546 31.823 -0.020 0.000 0.992 100 V HN -0.570 7.338 8.190 -0.159 0.187 0.471 101 F N 6.638 126.638 119.950 0.083 0.000 2.460 101 F HA 0.400 5.141 4.527 0.094 -0.157 0.341 101 F C -0.395 175.504 175.800 0.166 0.000 1.130 101 F CA -1.864 56.213 58.000 0.129 0.000 0.962 101 F CB 2.624 41.720 39.000 0.161 0.000 1.171 101 F HN 0.326 8.875 8.300 0.414 0.000 0.436 102 N N 6.150 124.983 118.700 0.221 0.000 2.400 102 N HA -0.084 4.746 4.740 0.151 0.000 0.267 102 N C -1.092 174.504 175.510 0.144 0.000 1.208 102 N CA 0.452 53.597 53.050 0.159 0.000 0.951 102 N CB 0.190 38.732 38.487 0.091 0.000 1.227 102 N HN 0.035 8.494 8.380 0.132 0.000 0.488 103 K N 8.053 128.519 120.400 0.111 0.000 2.315 103 K HA 0.002 4.180 4.320 -0.435 -0.120 0.291 103 K C -0.910 175.633 176.600 -0.095 0.000 1.074 103 K CA 0.283 56.495 56.287 -0.125 0.000 0.936 103 K CB 0.069 32.555 32.500 -0.023 0.000 1.049 103 K HN -0.454 7.800 8.250 0.168 0.097 0.471 104 I N 6.431 126.914 120.570 -0.144 0.000 2.707 104 I HA 0.275 4.611 4.170 -0.022 -0.179 0.309 104 I C -0.839 175.223 176.117 -0.091 0.000 1.001 104 I CA -1.355 59.908 61.300 -0.062 0.000 1.129 104 I CB 3.062 41.057 38.000 -0.008 0.000 1.308 104 I HN 0.575 8.534 8.210 -0.236 0.110 0.466 105 E N 2.703 122.877 120.200 -0.044 0.000 2.176 105 E HA 0.739 5.267 4.350 -0.053 -0.210 0.267 105 E C -0.964 175.618 176.600 -0.031 0.000 0.893 105 E CA -1.100 55.278 56.400 -0.037 0.000 0.761 105 E CB 2.229 31.922 29.700 -0.011 0.000 1.133 105 E HN 0.178 8.524 8.360 -0.023 0.000 0.409 106 I N 4.612 125.160 120.570 -0.038 0.000 2.531 106 I HA 0.100 4.253 4.170 -0.028 0.000 0.283 106 I C -0.733 175.365 176.117 -0.031 0.000 1.083 106 I CA -0.464 60.814 61.300 -0.036 0.000 1.071 106 I CB 1.717 39.684 38.000 -0.054 0.000 1.210 106 I HN 0.838 8.911 8.210 -0.042 0.112 0.450 107 N N 8.506 127.193 118.700 -0.022 0.000 2.746 107 N HA -0.351 4.380 4.740 -0.015 0.000 0.250 107 N C -0.908 174.595 175.510 -0.013 0.000 1.055 107 N CA 0.580 53.619 53.050 -0.018 0.000 0.699 107 N CB -0.687 37.785 38.487 -0.025 0.000 0.919 107 N HN 0.603 8.972 8.380 -0.019 0.000 0.548 108 N N -7.087 111.609 118.700 -0.006 0.000 2.753 108 N HA -0.405 4.340 4.740 0.009 0.000 0.251 108 N C -1.503 174.011 175.510 0.006 0.000 1.097 108 N CA 1.251 54.303 53.050 0.004 0.000 0.786 108 N CB -0.500 37.991 38.487 0.005 0.000 1.137 108 N HN 0.320 8.696 8.380 -0.007 0.000 0.566 109 K N -4.864 115.532 120.400 -0.007 0.000 2.350 109 K HA 0.332 4.662 4.320 0.015 0.000 0.241 109 K C -1.304 175.284 176.600 -0.021 0.000 0.994 109 K CA -1.781 54.503 56.287 -0.005 0.000 0.839 109 K CB 3.345 35.830 32.500 -0.024 0.000 1.244 109 K HN -0.895 7.168 8.250 -0.015 0.178 0.443 110 L N -0.331 120.886 121.223 -0.010 0.000 2.334 110 L HA 0.887 5.336 4.340 -0.153 -0.200 0.272 110 L C -0.872 175.909 176.870 -0.149 0.000 1.020 110 L CA -1.577 53.189 54.840 -0.124 0.000 0.812 110 L CB 2.853 44.826 42.059 -0.143 0.000 1.264 110 L HN 0.261 8.517 8.230 0.043 0.000 0.439 111 E N -0.588 119.421 120.200 -0.320 0.000 2.281 111 E HA 0.377 4.738 4.350 0.018 0.000 0.266 111 E C -1.595 174.879 176.600 -0.210 0.000 0.893 111 E CA -1.011 55.299 56.400 -0.151 0.000 0.798 111 E CB 3.945 33.591 29.700 -0.090 0.000 1.245 111 E HN 0.254 8.365 8.360 -0.414 0.000 0.410 112 F N 5.622 125.703 119.950 0.217 0.000 2.371 112 F HA 0.343 5.172 4.527 0.223 -0.168 0.363 112 F C -0.982 175.040 175.800 0.369 0.000 1.122 112 F CA -0.762 57.384 58.000 0.242 0.000 1.129 112 F CB 0.946 40.000 39.000 0.090 0.000 1.173 112 F HN 0.873 9.388 8.300 0.358 0.000 0.489 113 E N 5.221 125.663 120.200 0.404 0.000 2.191 113 E HA 0.312 4.753 4.350 -0.061 -0.128 0.278 113 E C -0.491 176.119 176.600 0.018 0.000 0.972 113 E CA -1.643 54.810 56.400 0.088 0.000 0.804 113 E CB 2.866 32.533 29.700 -0.053 0.000 1.110 113 E HN -0.166 8.392 8.360 0.331 0.000 0.394 114 S N 6.679 122.347 115.700 -0.053 0.000 2.507 114 S HA -0.200 3.933 4.470 -0.561 0.000 0.299 114 S C 0.314 174.739 174.600 -0.293 0.000 1.214 114 S CA 0.573 58.633 58.200 -0.232 0.000 1.137 114 S CB 0.007 63.219 63.200 0.020 0.000 1.009 114 S HN 0.362 8.648 8.310 -0.040 0.000 0.512 115 A N 8.470 131.057 122.820 -0.388 0.000 2.148 115 A HA -0.258 3.950 4.320 -0.186 0.000 0.222 115 A C 0.921 178.296 177.584 -0.348 0.000 1.161 115 A CA 2.337 54.203 52.037 -0.284 0.000 0.662 115 A CB -0.133 18.711 19.000 -0.259 0.000 0.799 115 A HN 0.261 8.081 8.150 -0.550 0.000 0.466 116 Q N -2.604 116.877 119.800 -0.532 0.000 2.107 116 Q HA -0.128 3.847 4.340 -0.608 0.000 0.195 116 Q C -0.202 175.277 176.000 -0.868 0.000 0.964 116 Q CA 1.185 56.490 55.803 -0.831 0.000 0.833 116 Q CB 1.447 29.395 28.738 -1.317 0.000 0.910 116 Q HN -0.440 7.429 8.270 -0.550 0.071 0.465 117 F N -0.604 119.257 119.950 -0.149 0.000 2.310 117 F HA 0.442 4.931 4.527 -0.064 0.000 0.365 117 F C -2.258 173.562 175.800 0.032 0.000 1.080 117 F CA -3.850 54.103 58.000 -0.079 0.000 1.187 117 F CB -0.582 38.285 39.000 -0.223 0.000 1.465 117 F HN -0.654 7.334 8.300 -0.520 0.000 0.496 118 P HA -0.076 4.438 4.420 -0.076 -0.139 0.268 118 P C -1.099 176.245 177.300 0.073 0.000 1.208 118 P CA 0.632 63.747 63.100 0.024 0.000 0.777 118 P CB 0.434 32.142 31.700 0.013 0.000 0.875 119 N N -7.418 111.177 118.700 -0.175 0.000 2.980 119 N HA -0.421 4.301 4.740 -0.030 0.000 0.219 119 N C -1.129 174.097 175.510 -0.473 0.000 0.883 119 N CA 1.982 54.914 53.050 -0.197 0.000 1.018 119 N CB -1.350 37.098 38.487 -0.065 0.000 1.041 119 N HN -0.452 8.158 8.380 -0.298 -0.409 0.592 120 W N -1.350 119.693 121.300 -0.428 0.000 2.329 120 W HA 0.264 5.058 4.660 0.003 -0.132 0.312 120 W C -1.108 175.186 176.519 -0.374 0.000 1.054 120 W CA -0.394 56.826 57.345 -0.209 0.000 1.245 120 W CB 0.343 29.787 29.460 -0.028 0.000 1.255 120 W HN -0.709 7.319 8.180 -0.065 0.113 0.436 121 Y N 0.126 120.576 120.300 0.251 0.000 2.675 121 Y HA 0.805 5.660 4.550 0.281 -0.136 0.328 121 Y C -0.120 175.901 175.900 0.201 0.000 1.092 121 Y CA -2.612 55.626 58.100 0.231 0.000 1.190 121 Y CB 3.109 41.666 38.460 0.162 0.000 1.350 121 Y HN 0.319 8.898 8.280 0.498 0.000 0.525 122 I N 0.028 120.819 120.570 0.369 0.000 2.396 122 I HA -0.011 4.205 4.170 0.077 0.000 0.289 122 I C -0.231 175.991 176.117 0.175 0.000 1.056 122 I CA 1.028 62.417 61.300 0.150 0.000 1.365 122 I CB -0.497 37.480 38.000 -0.038 0.000 1.407 122 I HN -0.290 8.199 8.210 0.465 0.000 0.509 123 S N 7.856 123.476 115.700 -0.132 0.000 2.599 123 S HA 0.956 5.658 4.470 0.065 -0.193 0.287 123 S C -1.110 173.208 174.600 -0.469 0.000 1.105 123 S CA -1.127 56.943 58.200 -0.217 0.000 0.899 123 S CB 3.573 66.605 63.200 -0.280 0.000 1.100 123 S HN 0.613 8.711 8.310 -0.354 0.000 0.482 124 T N -1.682 112.770 114.554 -0.169 0.000 2.916 124 T HA 0.454 4.825 4.350 0.035 0.000 0.292 124 T C -1.370 173.425 174.700 0.157 0.000 1.064 124 T CA -1.981 60.125 62.100 0.010 0.000 1.011 124 T CB 2.676 71.567 68.868 0.039 0.000 1.152 124 T HN 0.295 8.469 8.240 -0.111 0.000 0.510 125 S N -0.168 115.687 115.700 0.257 0.000 2.438 125 S HA 0.238 4.832 4.470 0.207 0.000 0.293 125 S C 1.189 175.847 174.600 0.097 0.000 1.141 125 S CA -1.824 56.498 58.200 0.203 0.000 1.080 125 S CB 1.009 64.332 63.200 0.206 0.000 0.978 125 S HN 0.346 8.821 8.310 0.275 0.000 0.479 126 Q N 8.979 128.817 119.800 0.064 0.000 2.268 126 Q HA -0.417 3.931 4.340 0.013 0.000 0.210 126 Q C 0.088 176.123 176.000 0.059 0.000 0.988 126 Q CA 2.488 58.314 55.803 0.038 0.000 0.883 126 Q CB 0.394 29.151 28.738 0.032 0.000 0.911 126 Q HN 0.679 8.991 8.270 0.070 0.000 0.430 127 A N -1.064 121.796 122.820 0.066 0.000 2.567 127 A HA -0.227 4.131 4.320 0.063 0.000 0.236 127 A C -1.108 176.524 177.584 0.079 0.000 1.088 127 A CA 0.455 52.532 52.037 0.067 0.000 0.776 127 A CB 0.461 19.496 19.000 0.059 0.000 1.033 127 A HN -0.875 7.286 8.150 0.070 0.031 0.513 128 E N 0.090 120.341 120.200 0.084 0.000 2.301 128 E HA -0.112 4.309 4.350 0.119 0.000 0.275 128 E C -1.124 175.522 176.600 0.076 0.000 1.030 128 E CA -0.057 56.403 56.400 0.101 0.000 0.852 128 E CB 0.764 30.529 29.700 0.108 0.000 1.060 128 E HN 0.144 8.547 8.360 0.071 0.000 0.401 129 N N 0.350 119.095 118.700 0.075 0.000 2.573 129 N HA -0.355 4.422 4.740 0.061 0.000 0.280 129 N C -1.597 173.952 175.510 0.064 0.000 1.187 129 N CA 1.333 54.421 53.050 0.063 0.000 0.717 129 N CB -0.749 37.770 38.487 0.053 0.000 0.899 129 N HN 0.412 8.841 8.380 0.082 0.000 0.546 130 M N 1.337 120.985 119.600 0.079 0.000 2.324 130 M HA 0.440 4.965 4.480 0.075 0.000 0.288 130 M C -3.001 173.377 176.300 0.130 0.000 1.097 130 M CA -3.754 51.603 55.300 0.096 0.000 0.928 130 M CB 3.634 36.301 32.600 0.112 0.000 1.648 130 M HN -0.495 7.842 8.290 0.079 0.000 0.460 131 P HA 0.262 4.987 4.420 0.130 -0.226 0.268 131 P C -0.947 176.518 177.300 0.275 0.000 1.205 131 P CA -0.872 62.323 63.100 0.159 0.000 0.771 131 P CB 0.427 32.203 31.700 0.127 0.000 0.858 132 V N 1.064 121.111 119.914 0.221 0.000 2.811 132 V HA -0.163 4.087 4.120 0.217 0.000 0.302 132 V C -0.493 175.783 176.094 0.302 0.000 1.063 132 V CA 0.126 62.550 62.300 0.206 0.000 1.088 132 V CB 0.239 32.106 31.823 0.073 0.000 0.982 132 V HN -0.133 8.151 8.190 0.157 0.000 0.485 133 F N -1.800 118.210 119.950 0.100 0.000 2.789 133 F HA 0.468 5.043 4.527 0.081 0.000 0.319 133 F C -2.739 173.150 175.800 0.147 0.000 1.168 133 F CA -2.810 55.251 58.000 0.102 0.000 0.934 133 F CB 1.714 40.770 39.000 0.094 0.000 1.375 133 F HN -0.199 7.867 8.300 -0.391 0.000 0.480 134 L N 0.625 122.029 121.223 0.302 0.000 2.275 134 L HA 0.525 5.098 4.340 0.160 -0.138 0.288 134 L C 0.351 177.538 176.870 0.529 0.000 1.046 134 L CA -0.514 54.492 54.840 0.275 0.000 0.805 134 L CB 1.904 44.106 42.059 0.238 0.000 1.193 134 L HN 0.217 8.689 8.230 0.405 0.000 0.426 135 G N 4.793 113.867 108.800 0.457 0.000 2.563 135 G HA2 0.432 4.850 3.960 0.763 0.000 0.302 135 G HA3 0.432 4.669 3.960 0.461 0.000 0.302 135 G C -2.461 172.574 174.900 0.224 0.000 1.301 135 G CA -0.415 45.010 45.100 0.541 0.000 0.965 135 G HN 0.240 8.714 8.290 0.307 0.000 0.480 136 G N -1.288 107.293 108.800 -0.364 0.000 4.294 136 G HA2 0.206 3.752 3.960 -0.918 0.000 0.301 136 G HA3 0.206 2.819 3.960 -2.246 0.000 0.301 136 G C -1.154 173.493 174.900 -0.423 0.000 1.321 136 G CA -0.540 43.894 45.100 -1.109 0.000 1.190 136 G HN 0.285 8.527 8.290 -0.080 0.000 0.600 137 T N 0.647 115.119 114.554 -0.136 0.000 3.009 137 T HA 0.060 4.351 4.350 -0.099 0.000 0.346 137 T C -1.179 173.489 174.700 -0.054 0.000 1.092 137 T CA -0.841 61.218 62.100 -0.068 0.000 1.080 137 T CB 1.054 69.923 68.868 0.001 0.000 1.037 137 T HN -0.931 7.210 8.240 -0.040 0.075 0.487 138 K N 6.739 127.088 120.400 -0.085 0.000 2.412 138 K HA -0.294 3.891 4.320 -0.226 0.000 0.284 138 K C 0.873 177.408 176.600 -0.109 0.000 1.046 138 K CA 0.630 56.828 56.287 -0.147 0.000 0.999 138 K CB 0.205 32.615 32.500 -0.150 0.000 0.941 138 K HN 0.333 8.534 8.250 -0.082 0.000 0.474 139 G N 5.987 114.717 108.800 -0.117 0.000 2.665 139 G HA2 -0.450 3.458 3.960 -0.087 0.000 0.326 139 G HA3 -0.450 3.461 3.960 -0.082 0.000 0.326 139 G C -0.466 174.403 174.900 -0.051 0.000 1.231 139 G CA 0.299 45.349 45.100 -0.083 0.000 0.992 139 G HN -0.153 8.047 8.290 -0.150 0.000 0.549 140 G N -0.151 108.624 108.800 -0.042 0.000 2.634 140 G HA2 -0.387 3.559 3.960 -0.023 0.000 0.318 140 G HA3 -0.387 3.560 3.960 -0.020 0.000 0.318 140 G C 0.166 175.057 174.900 -0.015 0.000 1.207 140 G CA 1.109 46.194 45.100 -0.024 0.000 0.987 140 G HN -0.160 8.102 8.290 -0.047 0.000 0.547 141 Q N 4.468 124.268 119.800 0.000 0.000 2.396 141 Q HA 0.099 4.441 4.340 0.003 0.000 0.220 141 Q C -0.068 175.946 176.000 0.023 0.000 0.900 141 Q CA 0.221 56.030 55.803 0.011 0.000 0.925 141 Q CB 1.120 29.870 28.738 0.021 0.000 1.065 141 Q HN 0.428 8.701 8.270 0.005 0.000 0.535 142 D N 0.028 120.449 120.400 0.036 0.000 2.302 142 D HA 0.069 4.762 4.640 0.088 0.000 0.248 142 D C -0.260 176.036 176.300 -0.007 0.000 1.094 142 D CA 0.562 54.598 54.000 0.060 0.000 0.897 142 D CB 0.857 41.728 40.800 0.119 0.000 1.200 142 D HN -0.662 7.725 8.370 0.030 0.000 0.429 143 I N 2.448 122.996 120.570 -0.037 0.000 2.281 143 I HA 0.089 4.188 4.170 -0.118 0.000 0.293 143 I C 0.040 176.071 176.117 -0.143 0.000 1.085 143 I CA 0.266 61.490 61.300 -0.127 0.000 1.257 143 I CB -0.974 36.910 38.000 -0.195 0.000 1.430 143 I HN -0.132 8.076 8.210 -0.004 0.000 0.489 144 T N 3.226 117.720 114.554 -0.099 0.000 3.044 144 T HA 0.079 4.655 4.350 0.097 -0.168 0.255 144 T C 0.055 174.786 174.700 0.052 0.000 1.073 144 T CA 0.196 62.295 62.100 -0.001 0.000 1.125 144 T CB 0.613 69.433 68.868 -0.081 0.000 0.908 144 T HN -0.155 8.021 8.240 -0.106 0.000 0.480 145 D N 1.972 122.315 120.400 -0.094 0.000 2.363 145 D HA 0.179 5.000 4.640 0.034 -0.161 0.240 145 D C -0.679 175.537 176.300 -0.139 0.000 1.236 145 D CA -0.329 53.640 54.000 -0.052 0.000 0.927 145 D CB 0.468 41.206 40.800 -0.104 0.000 1.150 145 D HN -0.485 7.799 8.370 -0.143 0.000 0.458 146 F N -4.129 115.826 119.950 0.008 0.000 2.985 146 F HA 0.120 4.666 4.527 0.032 0.000 0.322 146 F C -1.614 174.215 175.800 0.047 0.000 1.187 146 F CA -0.243 57.789 58.000 0.054 0.000 0.910 146 F CB 5.155 44.258 39.000 0.171 0.000 1.411 146 F HN -0.164 8.216 8.300 0.134 0.000 0.492 147 T N -1.112 113.639 114.554 0.329 0.000 3.293 147 T HA 0.292 4.743 4.350 0.168 0.000 0.320 147 T C -1.757 173.067 174.700 0.208 0.000 0.995 147 T CA -0.426 61.792 62.100 0.197 0.000 1.041 147 T CB 1.790 70.728 68.868 0.116 0.000 1.058 147 T HN 0.498 9.027 8.240 0.482 0.000 0.453 148 M N 6.752 126.469 119.600 0.194 0.000 2.359 148 M HA 0.527 5.249 4.480 0.141 -0.158 0.322 148 M C -0.971 175.428 176.300 0.165 0.000 1.166 148 M CA 0.195 55.593 55.300 0.162 0.000 1.067 148 M CB 2.243 34.937 32.600 0.157 0.000 1.523 148 M HN 0.453 8.855 8.290 0.187 0.000 0.467 149 Q N 2.533 122.415 119.800 0.137 0.000 2.263 149 Q HA 0.289 4.787 4.340 0.263 0.000 0.266 149 Q C -1.393 174.714 176.000 0.178 0.000 1.002 149 Q CA -1.207 54.709 55.803 0.188 0.000 0.790 149 Q CB 3.635 32.457 28.738 0.139 0.000 1.272 149 Q HN 0.101 8.425 8.270 0.091 0.000 0.435 150 F N 3.199 123.189 119.950 0.067 0.000 2.563 150 F HA -0.081 4.485 4.527 0.065 0.000 0.363 150 F C 0.911 176.738 175.800 0.045 0.000 1.123 150 F CA 1.692 59.729 58.000 0.061 0.000 1.307 150 F CB 0.403 39.441 39.000 0.063 0.000 1.115 150 F HN 0.241 8.948 8.300 0.678 0.000 0.592 151 V N 0.267 120.270 119.914 0.149 0.000 2.919 151 V HA 0.412 4.594 4.120 0.103 0.000 0.316 151 V C -1.206 174.947 176.094 0.099 0.000 1.077 151 V CA -1.860 60.498 62.300 0.096 0.000 0.977 151 V CB 1.873 33.716 31.823 0.033 0.000 1.039 151 V HN -0.083 8.152 8.190 0.075 0.000 0.441 152 S N 1.362 117.104 115.700 0.071 0.000 2.759 152 S HA 0.442 4.958 4.470 0.076 0.000 0.310 152 S C -0.765 173.856 174.600 0.036 0.000 1.123 152 S CA -0.632 57.605 58.200 0.062 0.000 0.959 152 S CB 1.065 64.300 63.200 0.058 0.000 1.172 152 S HN -0.024 8.321 8.310 0.059 0.000 0.539 153 S N 0.000 115.719 115.700 0.031 0.000 2.498 153 S HA 0.000 4.477 4.470 0.012 0.000 0.327 153 S CA 0.000 58.211 58.200 0.018 0.000 1.107 153 S CB 0.000 63.208 63.200 0.014 0.000 0.593 153 S HN 0.000 8.333 8.310 0.038 0.000 0.517