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 2yqg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQKR AWITAPVALR EGEDLSKKNP IAKIHSDLAE ERGLKITYKY DATA SEQUENCE TGKGITEPPF GIFVFNKDTG ELNVTSILDR EETPFFLLTG YALDARGNNV DATA SEQUENCE EKPLELRIKV LDINDNEPVF TQD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N 0.924 116.621 115.700 -0.006 0.000 2.706 2 S HA 0.314 4.779 4.470 -0.009 0.000 0.270 2 S C -0.276 174.315 174.600 -0.016 0.000 1.163 2 S CA 0.047 58.242 58.200 -0.009 0.000 1.042 2 S CB 2.237 65.433 63.200 -0.006 0.000 1.079 2 S HN -0.184 8.122 8.310 -0.007 0.000 0.474 3 S N 3.882 119.571 115.700 -0.019 0.000 2.325 3 S HA -0.010 4.441 4.470 -0.033 0.000 0.214 3 S C 0.352 174.935 174.600 -0.029 0.000 1.031 3 S CA 0.701 58.884 58.200 -0.028 0.000 0.972 3 S CB 0.492 63.675 63.200 -0.028 0.000 0.908 3 S HN 0.223 8.523 8.310 -0.016 0.000 0.453 4 G N -0.015 108.771 108.800 -0.024 0.000 3.332 4 G HA2 0.087 4.033 3.960 -0.022 0.000 0.300 4 G HA3 0.087 4.030 3.960 -0.027 0.000 0.300 4 G C -0.684 174.205 174.900 -0.018 0.000 2.973 4 G CA -0.287 44.799 45.100 -0.023 0.000 0.684 4 G HN -0.232 8.046 8.290 -0.020 0.000 0.317 5 S N 1.860 117.551 115.700 -0.016 0.000 2.388 5 S HA 0.173 4.635 4.470 -0.013 0.000 0.223 5 S C 0.923 175.514 174.600 -0.015 0.000 1.034 5 S CA 0.741 58.932 58.200 -0.015 0.000 0.963 5 S CB 0.329 63.520 63.200 -0.015 0.000 0.827 5 S HN 0.015 8.315 8.310 -0.016 0.000 0.481 6 S N 0.403 116.093 115.700 -0.017 0.000 2.532 6 S HA 0.277 4.738 4.470 -0.016 0.000 0.299 6 S C -0.946 173.645 174.600 -0.015 0.000 1.105 6 S CA -0.547 57.643 58.200 -0.017 0.000 1.018 6 S CB 0.738 63.926 63.200 -0.021 0.000 1.021 6 S HN -0.458 7.842 8.310 -0.017 0.000 0.483 7 G N 3.819 112.612 108.800 -0.013 0.000 2.650 7 G HA2 0.237 4.191 3.960 -0.010 0.000 0.310 7 G HA3 0.237 4.190 3.960 -0.011 0.000 0.310 7 G C -0.837 174.059 174.900 -0.007 0.000 1.270 7 G CA 0.796 45.890 45.100 -0.011 0.000 0.810 7 G HN -0.295 7.988 8.290 -0.012 0.000 0.493 8 Q N -1.203 118.594 119.800 -0.005 0.000 2.394 8 Q HA 0.053 4.391 4.340 -0.003 0.000 0.218 8 Q C 0.039 176.039 176.000 0.001 0.000 0.907 8 Q CA 0.659 56.461 55.803 -0.002 0.000 0.919 8 Q CB 0.335 29.074 28.738 0.001 0.000 1.051 8 Q HN -0.124 8.143 8.270 -0.005 0.000 0.538 9 K N -2.078 118.322 120.400 0.001 0.000 2.625 9 K HA 0.154 4.476 4.320 0.003 0.000 0.284 9 K C -1.717 174.886 176.600 0.005 0.000 0.984 9 K CA -0.789 55.501 56.287 0.005 0.000 0.865 9 K CB 1.335 33.841 32.500 0.010 0.000 1.468 9 K HN -0.639 7.610 8.250 -0.001 0.000 0.407 10 R N 1.606 122.110 120.500 0.007 0.000 2.666 10 R HA 0.215 4.553 4.340 -0.002 0.000 0.275 10 R C -1.730 174.581 176.300 0.019 0.000 1.266 10 R CA 0.083 56.186 56.100 0.005 0.000 1.401 10 R CB -0.789 29.511 30.300 0.001 0.000 1.145 10 R HN 0.403 8.677 8.270 0.007 0.000 0.581 11 A N 2.837 125.678 122.820 0.035 0.000 2.532 11 A HA 0.146 4.511 4.320 0.075 0.000 0.296 11 A C -2.024 175.655 177.584 0.159 0.000 1.058 11 A CA 0.037 52.122 52.037 0.081 0.000 0.729 11 A CB 1.836 20.879 19.000 0.071 0.000 1.285 11 A HN -0.168 7.998 8.150 0.026 0.000 0.396 12 W N 1.281 122.538 121.300 -0.073 0.000 6.914 12 W HA -0.371 4.229 4.660 -0.100 0.000 0.401 12 W C -2.082 174.397 176.519 -0.068 0.000 1.503 12 W CA 0.147 57.444 57.345 -0.081 0.000 1.126 12 W CB -0.325 29.090 29.460 -0.074 0.000 2.668 12 W HN 0.312 8.640 8.180 0.247 0.000 1.631 13 I N -0.844 119.647 120.570 -0.132 0.000 2.460 13 I HA 0.226 4.304 4.170 -0.154 0.000 0.298 13 I C -1.102 174.876 176.117 -0.232 0.000 0.989 13 I CA -0.562 60.644 61.300 -0.156 0.000 1.173 13 I CB 1.106 39.066 38.000 -0.068 0.000 1.338 13 I HN -0.577 7.574 8.210 -0.083 0.009 0.456 14 T N 4.845 119.267 114.554 -0.221 0.000 2.916 14 T HA 0.316 4.546 4.350 -0.201 0.000 0.292 14 T C -1.228 173.397 174.700 -0.125 0.000 1.055 14 T CA -1.403 60.575 62.100 -0.204 0.000 1.009 14 T CB 1.535 70.246 68.868 -0.261 0.000 1.118 14 T HN -0.188 7.939 8.240 -0.189 0.000 0.497 15 A N 1.642 124.402 122.820 -0.101 0.000 2.356 15 A HA 0.392 4.678 4.320 -0.057 0.000 0.323 15 A C -2.378 175.175 177.584 -0.052 0.000 1.119 15 A CA -2.095 49.903 52.037 -0.064 0.000 0.790 15 A CB 0.631 19.601 19.000 -0.050 0.000 1.273 15 A HN 0.334 8.417 8.150 -0.112 0.000 0.452 16 P HA -0.037 4.374 4.420 -0.015 0.000 0.268 16 P C -1.145 176.152 177.300 -0.005 0.000 1.282 16 P CA -0.684 62.408 63.100 -0.013 0.000 0.880 16 P CB -0.204 31.495 31.700 -0.001 0.000 0.971 17 V N 5.640 125.549 119.914 -0.008 0.000 2.458 17 V HA -0.224 3.890 4.120 -0.010 0.000 0.287 17 V C -1.044 175.069 176.094 0.031 0.000 1.009 17 V CA 1.304 63.603 62.300 -0.002 0.000 1.091 17 V CB 0.001 31.809 31.823 -0.025 0.000 0.960 17 V HN -0.052 8.128 8.190 -0.017 0.000 0.476 18 A N 8.139 130.977 122.820 0.031 0.000 2.285 18 A HA 0.531 4.890 4.320 0.065 0.000 0.310 18 A C -1.148 176.465 177.584 0.049 0.000 1.266 18 A CA -1.113 50.953 52.037 0.047 0.000 0.832 18 A CB 1.167 20.189 19.000 0.037 0.000 1.163 18 A HN 0.096 8.257 8.150 0.018 0.000 0.499 19 L N 2.792 124.057 121.223 0.071 0.000 2.341 19 L HA 0.345 4.715 4.340 0.050 0.000 0.267 19 L C -0.974 175.939 176.870 0.071 0.000 1.009 19 L CA -1.066 53.815 54.840 0.069 0.000 0.819 19 L CB 3.257 45.367 42.059 0.085 0.000 1.323 19 L HN -0.332 7.953 8.230 0.093 0.000 0.425 20 R N 1.083 121.615 120.500 0.054 0.000 2.312 20 R HA 0.194 4.710 4.340 0.050 -0.145 0.311 20 R C 0.171 176.499 176.300 0.047 0.000 1.004 20 R CA -0.885 55.243 56.100 0.047 0.000 0.902 20 R CB 1.447 31.767 30.300 0.033 0.000 1.073 20 R HN 0.404 8.702 8.270 0.046 0.000 0.457 21 E N 5.411 125.640 120.200 0.047 0.000 2.392 21 E HA -0.135 4.245 4.350 0.049 0.000 0.256 21 E C -0.772 175.843 176.600 0.025 0.000 1.145 21 E CA 0.250 56.675 56.400 0.041 0.000 0.929 21 E CB 0.697 30.420 29.700 0.038 0.000 0.998 21 E HN -0.524 7.865 8.360 0.047 0.000 0.442 22 G N 1.546 110.357 108.800 0.018 0.000 1.819 22 G HA2 -0.289 3.676 3.960 0.007 0.000 0.217 22 G HA3 -0.289 3.678 3.960 0.011 0.000 0.217 22 G C -0.917 173.988 174.900 0.008 0.000 1.982 22 G CA -0.439 44.667 45.100 0.011 0.000 1.468 22 G HN -0.120 8.181 8.290 0.019 0.000 0.474 23 E N 3.344 123.550 120.200 0.009 0.000 2.405 23 E HA 0.050 4.402 4.350 0.003 0.000 0.253 23 E C -0.949 175.655 176.600 0.006 0.000 1.257 23 E CA -0.836 55.568 56.400 0.006 0.000 0.960 23 E CB 0.745 30.449 29.700 0.007 0.000 1.077 23 E HN 0.099 8.466 8.360 0.012 0.000 0.512 24 D N -0.606 119.795 120.400 0.003 0.000 2.317 24 D HA 0.032 4.671 4.640 -0.003 0.000 0.252 24 D C -0.230 176.074 176.300 0.007 0.000 1.174 24 D CA 0.124 54.124 54.000 0.001 0.000 0.866 24 D CB 0.294 41.092 40.800 -0.003 0.000 1.127 24 D HN 0.189 8.560 8.370 0.002 0.000 0.467 25 L N 5.421 126.651 121.223 0.011 0.000 2.650 25 L HA 0.037 4.388 4.340 0.018 0.000 0.239 25 L C -0.226 176.654 176.870 0.016 0.000 1.412 25 L CA -0.713 54.138 54.840 0.019 0.000 1.219 25 L CB -2.619 39.460 42.059 0.034 0.000 1.534 25 L HN 0.556 8.791 8.230 0.008 0.000 0.430 26 S N -1.537 114.169 115.700 0.010 0.000 2.552 26 S HA 0.164 4.640 4.470 0.011 0.000 0.246 26 S C -0.198 174.407 174.600 0.007 0.000 1.019 26 S CA 0.381 58.586 58.200 0.008 0.000 1.045 26 S CB 0.331 63.534 63.200 0.004 0.000 0.784 26 S HN 0.120 8.347 8.310 0.008 0.087 0.453 27 K N 0.980 121.385 120.400 0.008 0.000 2.509 27 K HA 0.117 4.440 4.320 0.005 0.000 0.205 27 K C 0.910 177.513 176.600 0.005 0.000 1.336 27 K CA 0.409 56.700 56.287 0.006 0.000 0.912 27 K CB 0.559 33.062 32.500 0.006 0.000 1.568 27 K HN -0.381 7.779 8.250 0.010 0.097 0.475 28 K N -1.565 118.839 120.400 0.006 0.000 2.127 28 K HA -0.234 4.088 4.320 0.002 0.000 0.208 28 K C 0.413 177.012 176.600 -0.001 0.000 1.047 28 K CA 1.181 57.470 56.287 0.003 0.000 0.927 28 K CB -0.735 31.769 32.500 0.006 0.000 0.716 28 K HN -0.103 8.153 8.250 0.009 0.000 0.450 29 N N -0.103 118.598 118.700 0.001 0.000 2.232 29 N HA -0.206 4.647 4.740 -0.013 -0.121 0.251 29 N C -1.506 174.001 175.510 -0.005 0.000 1.242 29 N CA -0.208 52.839 53.050 -0.004 0.000 0.837 29 N CB -0.601 37.889 38.487 0.004 0.000 1.079 29 N HN -0.076 8.295 8.380 0.006 0.013 0.461 30 P HA 0.026 4.433 4.420 -0.022 0.000 0.271 30 P C -0.672 176.607 177.300 -0.034 0.000 1.216 30 P CA -0.270 62.817 63.100 -0.022 0.000 0.771 30 P CB 0.835 32.522 31.700 -0.022 0.000 0.864 31 I N -3.419 117.119 120.570 -0.053 0.000 3.883 31 I HA 0.260 4.404 4.170 -0.044 0.000 0.326 31 I C -0.674 175.386 176.117 -0.094 0.000 1.283 31 I CA -0.307 60.954 61.300 -0.064 0.000 1.161 31 I CB 0.564 38.526 38.000 -0.063 0.000 1.012 31 I HN -0.200 7.973 8.210 -0.062 0.000 0.421 32 A N -0.305 122.452 122.820 -0.106 0.000 2.590 32 A HA 0.216 4.480 4.320 -0.093 0.000 0.294 32 A C -2.880 174.652 177.584 -0.088 0.000 1.046 32 A CA 0.253 52.223 52.037 -0.112 0.000 0.684 32 A CB 1.788 20.690 19.000 -0.164 0.000 1.279 32 A HN -0.522 7.515 8.150 -0.095 0.057 0.415 33 K N -1.386 118.975 120.400 -0.065 0.000 2.560 33 K HA 0.259 4.559 4.320 -0.032 0.000 0.276 33 K C -1.811 174.750 176.600 -0.065 0.000 1.025 33 K CA 0.175 56.433 56.287 -0.047 0.000 0.974 33 K CB 0.661 33.141 32.500 -0.035 0.000 1.347 33 K HN -0.043 8.160 8.250 -0.078 0.000 0.447 34 I N 1.691 122.185 120.570 -0.126 0.000 2.740 34 I HA 0.479 4.547 4.170 -0.171 0.000 0.303 34 I C -1.773 174.176 176.117 -0.280 0.000 1.044 34 I CA -0.983 60.197 61.300 -0.200 0.000 1.064 34 I CB 2.557 40.379 38.000 -0.296 0.000 1.249 34 I HN 0.037 8.178 8.210 -0.115 0.000 0.433 35 H N 0.219 119.158 119.070 -0.218 0.000 3.005 35 H HA 0.317 4.736 4.556 -0.228 0.000 0.311 35 H C -1.384 174.040 175.328 0.160 0.000 1.366 35 H CA -1.070 54.877 56.048 -0.168 0.000 1.210 35 H CB 2.002 31.594 29.762 -0.283 0.000 1.894 35 H HN -0.112 8.065 8.280 -0.171 0.000 0.520 36 S N 0.048 115.868 115.700 0.200 0.000 2.537 36 S HA 0.064 4.545 4.470 0.019 0.000 0.275 36 S C 1.014 175.670 174.600 0.093 0.000 1.272 36 S CA -1.163 57.087 58.200 0.083 0.000 1.050 36 S CB 1.507 64.755 63.200 0.081 0.000 0.961 36 S HN 0.003 8.552 8.310 0.398 0.000 0.496 37 D N 6.493 126.898 120.400 0.009 0.000 2.117 37 D HA -0.239 4.461 4.640 0.100 0.000 0.197 37 D C 2.030 178.380 176.300 0.084 0.000 0.987 37 D CA 3.460 57.492 54.000 0.053 0.000 0.829 37 D CB -0.306 40.504 40.800 0.017 0.000 0.961 37 D HN 0.638 8.991 8.370 -0.027 0.000 0.460 38 L N -1.478 119.776 121.223 0.052 0.000 2.283 38 L HA -0.388 3.973 4.340 0.035 0.000 0.217 38 L C 1.699 178.612 176.870 0.072 0.000 1.104 38 L CA 2.106 56.973 54.840 0.046 0.000 0.772 38 L CB -0.525 41.548 42.059 0.023 0.000 0.899 38 L HN 0.022 8.268 8.230 0.027 0.000 0.439 39 A N -0.804 122.088 122.820 0.119 0.000 1.835 39 A HA -0.328 4.130 4.320 0.101 -0.077 0.215 39 A C 1.799 179.447 177.584 0.106 0.000 1.199 39 A CA 3.144 55.261 52.037 0.133 0.000 0.615 39 A CB -0.740 18.393 19.000 0.221 0.000 0.838 39 A HN -0.308 7.758 8.150 0.144 0.170 0.444 40 E N -1.821 118.455 120.200 0.126 0.000 2.150 40 E HA -0.279 4.116 4.350 0.075 0.000 0.193 40 E C 2.067 178.706 176.600 0.066 0.000 0.985 40 E CA 2.294 58.749 56.400 0.092 0.000 0.814 40 E CB -0.465 29.299 29.700 0.108 0.000 0.752 40 E HN -0.402 8.064 8.360 0.176 0.000 0.466 41 E N -0.714 119.525 120.200 0.065 0.000 2.017 41 E HA -0.183 4.191 4.350 0.040 0.000 0.193 41 E C 1.843 178.464 176.600 0.035 0.000 0.997 41 E CA 2.088 58.514 56.400 0.044 0.000 0.804 41 E CB 0.080 29.802 29.700 0.037 0.000 0.757 41 E HN -0.293 8.098 8.360 0.079 0.016 0.448 42 R N -4.203 116.318 120.500 0.036 0.000 2.066 42 R HA 0.057 4.411 4.340 0.022 0.000 0.224 42 R C 1.103 177.421 176.300 0.029 0.000 1.122 42 R CA 0.244 56.360 56.100 0.028 0.000 0.974 42 R CB 1.154 31.469 30.300 0.024 0.000 0.871 42 R HN 0.117 8.291 8.270 0.043 0.123 0.435 43 G N -1.899 106.924 108.800 0.038 0.000 2.157 43 G HA2 -0.292 3.737 3.960 0.041 0.000 0.118 43 G HA3 -0.292 3.684 3.960 0.028 0.000 0.118 43 G C -0.950 173.970 174.900 0.032 0.000 1.032 43 G CA -0.373 44.748 45.100 0.035 0.000 0.697 43 G HN 0.153 8.378 8.290 0.047 0.093 0.495 44 L N -1.137 120.109 121.223 0.038 0.000 2.399 44 L HA 0.149 4.501 4.340 0.020 0.000 0.265 44 L C -0.078 176.813 176.870 0.034 0.000 1.089 44 L CA -0.831 54.027 54.840 0.030 0.000 0.802 44 L CB 1.163 43.238 42.059 0.027 0.000 1.180 44 L HN -0.767 7.492 8.230 0.047 0.000 0.454 45 K N 2.968 123.375 120.400 0.011 0.000 2.206 45 K HA 0.032 4.358 4.320 0.009 0.000 0.268 45 K C -0.721 175.845 176.600 -0.056 0.000 1.111 45 K CA -0.535 55.745 56.287 -0.012 0.000 0.955 45 K CB -0.899 31.587 32.500 -0.022 0.000 1.406 45 K HN 0.205 8.458 8.250 0.004 0.000 0.427 46 I N 5.912 126.453 120.570 -0.048 0.000 2.696 46 I HA -0.100 4.033 4.170 -0.062 0.000 0.284 46 I C 0.591 176.388 176.117 -0.533 0.000 1.129 46 I CA -0.984 60.245 61.300 -0.117 0.000 1.410 46 I CB -0.461 37.633 38.000 0.156 0.000 1.399 46 I HN -0.179 8.052 8.210 0.036 0.000 0.579 47 T N 6.365 120.674 114.554 -0.409 0.000 2.829 47 T HA 0.234 4.218 4.350 -0.610 0.000 0.282 47 T C -1.677 172.797 174.700 -0.377 0.000 0.990 47 T CA -0.727 61.099 62.100 -0.456 0.000 1.028 47 T CB 1.789 70.571 68.868 -0.143 0.000 0.951 47 T HN 0.342 8.473 8.240 -0.182 0.000 0.460 48 Y N 2.078 122.420 120.300 0.071 0.000 2.391 48 Y HA 0.750 5.513 4.550 -0.034 -0.234 0.341 48 Y C -0.253 175.508 175.900 -0.231 0.000 0.965 48 Y CA -3.150 54.925 58.100 -0.041 0.000 1.067 48 Y CB 3.064 41.516 38.460 -0.014 0.000 1.199 48 Y HN 0.161 8.236 8.280 -0.343 0.000 0.450 49 K N 0.421 120.705 120.400 -0.194 0.000 2.443 49 K HA 0.360 4.083 4.320 -0.995 0.000 0.251 49 K C -2.754 173.599 176.600 -0.411 0.000 0.972 49 K CA -1.833 54.234 56.287 -0.367 0.000 0.833 49 K CB 4.206 36.742 32.500 0.060 0.000 1.317 49 K HN -0.011 8.201 8.250 -0.064 0.000 0.441 50 Y N -0.389 119.766 120.300 -0.243 0.000 2.406 50 Y HA 0.951 5.823 4.550 0.074 -0.278 0.340 50 Y C -0.157 175.884 175.900 0.236 0.000 0.975 50 Y CA -1.372 56.748 58.100 0.035 0.000 1.056 50 Y CB 3.624 42.070 38.460 -0.023 0.000 1.210 50 Y HN 0.160 8.502 8.280 0.104 0.000 0.448 51 T N 1.507 116.277 114.554 0.360 0.000 2.848 51 T HA 0.339 4.873 4.350 0.307 0.000 0.285 51 T C -1.270 173.603 174.700 0.288 0.000 0.995 51 T CA -2.285 60.001 62.100 0.310 0.000 0.970 51 T CB 2.284 71.311 68.868 0.264 0.000 0.976 51 T HN -0.029 8.405 8.240 0.324 0.000 0.441 52 G N 2.001 110.966 108.800 0.276 0.000 2.352 52 G HA2 -0.112 3.991 3.960 0.238 0.000 0.283 52 G HA3 -0.112 4.243 3.960 0.284 -0.224 0.283 52 G C -2.676 172.397 174.900 0.288 0.000 1.308 52 G CA 0.295 45.557 45.100 0.270 0.000 0.892 52 G HN -0.556 7.897 8.290 0.272 0.000 0.504 53 K N 1.919 122.510 120.400 0.319 0.000 2.436 53 K HA -0.523 3.940 4.320 0.239 0.000 0.282 53 K C 0.740 177.577 176.600 0.395 0.000 1.044 53 K CA 1.815 58.298 56.287 0.327 0.000 1.028 53 K CB -0.057 32.634 32.500 0.319 0.000 0.919 53 K HN -0.388 8.059 8.250 0.329 0.000 0.474 54 G N 5.406 114.367 108.800 0.268 0.000 2.307 54 G HA2 -0.376 3.631 3.960 0.078 0.000 0.210 54 G HA3 -0.376 3.663 3.960 0.131 0.000 0.210 54 G C -0.399 174.624 174.900 0.205 0.000 1.005 54 G CA 0.247 45.448 45.100 0.168 0.000 0.634 54 G HN 0.820 9.130 8.290 0.220 0.112 0.496 55 I N -0.494 120.237 120.570 0.269 0.000 3.518 55 I HA 0.190 4.497 4.170 0.228 0.000 0.260 55 I C 0.190 176.454 176.117 0.245 0.000 1.148 55 I CA 1.368 62.826 61.300 0.263 0.000 1.440 55 I CB 1.626 39.822 38.000 0.327 0.000 1.485 55 I HN -0.343 7.967 8.210 0.289 0.073 0.456 56 T N -2.593 112.108 114.554 0.245 0.000 3.051 56 T HA -0.009 4.450 4.350 0.182 0.000 0.255 56 T C 0.169 175.010 174.700 0.235 0.000 1.085 56 T CA 1.207 63.433 62.100 0.210 0.000 1.109 56 T CB 1.155 70.135 68.868 0.186 0.000 0.921 56 T HN -0.406 7.991 8.240 0.260 0.000 0.488 57 E N 1.337 121.684 120.200 0.244 0.000 2.312 57 E HA 0.550 5.059 4.350 0.265 0.000 0.267 57 E C -2.467 174.219 176.600 0.142 0.000 0.894 57 E CA -3.518 53.011 56.400 0.215 0.000 0.773 57 E CB 2.208 31.997 29.700 0.149 0.000 1.241 57 E HN -0.693 7.812 8.360 0.241 0.000 0.432 58 P HA 0.106 4.210 4.420 -0.726 -0.119 0.273 58 P C -1.837 175.304 177.300 -0.266 0.000 1.250 58 P CA -1.502 61.253 63.100 -0.574 0.000 0.793 58 P CB -0.634 30.416 31.700 -1.084 0.000 1.011 59 P HA 0.065 4.036 4.420 -0.749 0.000 0.271 59 P C -0.750 176.357 177.300 -0.323 0.000 1.233 59 P CA -0.376 62.462 63.100 -0.437 0.000 0.764 59 P CB 0.287 31.850 31.700 -0.229 0.000 0.825 60 F N 1.184 121.136 119.950 0.004 0.000 2.586 60 F HA -0.347 4.185 4.527 0.009 0.000 0.335 60 F C 1.694 177.475 175.800 -0.032 0.000 1.210 60 F CA 0.864 58.862 58.000 -0.003 0.000 1.359 60 F CB -0.158 38.843 39.000 0.001 0.000 1.142 60 F HN -0.042 7.284 8.300 -1.623 0.000 0.606 61 G N 0.610 109.499 108.800 0.149 0.000 2.417 61 G HA2 -0.381 3.596 3.960 0.028 0.000 0.291 61 G HA3 -0.381 3.605 3.960 0.043 0.000 0.291 61 G C -1.258 173.598 174.900 -0.073 0.000 1.094 61 G CA 0.167 45.288 45.100 0.035 0.000 1.146 61 G HN 0.608 9.012 8.290 0.191 0.000 0.519 62 I N -2.930 117.550 120.570 -0.150 0.000 3.814 62 I HA 0.295 4.235 4.170 -0.385 0.000 0.264 62 I C -1.278 174.511 176.117 -0.546 0.000 1.145 62 I CA 0.066 61.104 61.300 -0.437 0.000 1.375 62 I CB 1.776 39.396 38.000 -0.632 0.000 1.638 62 I HN -0.719 7.447 8.210 -0.072 0.000 0.432 63 F N -1.249 118.639 119.950 -0.103 0.000 2.495 63 F HA 0.351 4.804 4.527 -0.123 0.000 0.327 63 F C -1.134 174.646 175.800 -0.034 0.000 1.103 63 F CA -1.258 56.679 58.000 -0.104 0.000 0.949 63 F CB 2.646 41.557 39.000 -0.149 0.000 1.142 63 F HN -0.832 7.397 8.300 -0.117 0.000 0.457 64 V N -2.512 117.508 119.914 0.177 0.000 2.656 64 V HA 0.660 4.809 4.120 0.049 0.000 0.307 64 V C -2.495 173.669 176.094 0.117 0.000 1.051 64 V CA -1.816 60.532 62.300 0.080 0.000 0.893 64 V CB 2.870 34.704 31.823 0.019 0.000 0.999 64 V HN 0.067 8.375 8.190 0.197 0.000 0.426 65 F N 3.836 123.810 119.950 0.039 0.000 2.599 65 F HA 0.909 5.593 4.527 0.020 -0.145 0.311 65 F C -2.105 173.749 175.800 0.091 0.000 1.076 65 F CA -2.190 55.840 58.000 0.050 0.000 0.937 65 F CB 3.114 42.156 39.000 0.071 0.000 1.282 65 F HN -0.072 8.100 8.300 -0.213 0.000 0.460 66 N N 1.437 120.374 118.700 0.395 0.000 2.260 66 N HA 0.323 5.089 4.740 0.045 0.000 0.293 66 N C 0.280 176.027 175.510 0.396 0.000 1.058 66 N CA -1.058 52.133 53.050 0.236 0.000 0.824 66 N CB 3.327 41.872 38.487 0.097 0.000 1.551 66 N HN -0.020 8.648 8.380 0.480 0.000 0.475 67 K N 3.821 124.408 120.400 0.312 0.000 2.432 67 K HA -0.084 4.389 4.320 0.254 0.000 0.196 67 K C -0.219 176.440 176.600 0.098 0.000 1.038 67 K CA 1.610 58.015 56.287 0.198 0.000 0.986 67 K CB -0.401 32.162 32.500 0.106 0.000 0.782 67 K HN 0.488 8.876 8.250 0.230 0.000 0.485 68 D N 0.542 121.002 120.400 0.100 0.000 2.162 68 D HA -0.172 4.492 4.640 0.041 0.000 0.203 68 D C 0.785 177.135 176.300 0.084 0.000 0.967 68 D CA 2.767 56.806 54.000 0.065 0.000 0.840 68 D CB 0.696 41.523 40.800 0.045 0.000 0.972 68 D HN 0.098 8.851 8.370 0.113 -0.315 0.482 69 T N -4.939 109.687 114.554 0.119 0.000 3.000 69 T HA 0.068 4.468 4.350 0.083 0.000 0.248 69 T C 1.188 175.989 174.700 0.168 0.000 1.034 69 T CA -0.475 61.693 62.100 0.112 0.000 1.060 69 T CB 1.610 70.529 68.868 0.085 0.000 0.983 69 T HN -0.852 7.473 8.240 0.141 0.000 0.482 70 G N 3.410 112.377 108.800 0.278 0.000 2.385 70 G HA2 -0.354 4.037 3.960 0.612 0.000 0.294 70 G HA3 -0.354 3.903 3.960 0.495 0.000 0.294 70 G C -0.996 174.009 174.900 0.176 0.000 1.070 70 G CA 0.872 46.212 45.100 0.399 0.000 1.172 70 G HN 0.049 8.404 8.290 0.278 0.102 0.516 71 E N -1.898 118.407 120.200 0.175 0.000 2.433 71 E HA 0.272 4.642 4.350 0.033 0.000 0.278 71 E C -3.067 173.572 176.600 0.066 0.000 0.976 71 E CA -1.922 54.524 56.400 0.078 0.000 0.793 71 E CB 3.514 33.244 29.700 0.050 0.000 1.311 71 E HN -0.806 7.702 8.360 0.247 0.000 0.460 72 L N 1.333 122.535 121.223 -0.035 0.000 2.372 72 L HA 0.594 5.049 4.340 -0.047 -0.143 0.274 72 L C -2.474 174.352 176.870 -0.073 0.000 0.988 72 L CA -0.375 54.395 54.840 -0.116 0.000 0.833 72 L CB 3.144 44.984 42.059 -0.366 0.000 1.236 72 L HN -0.306 7.896 8.230 -0.046 0.000 0.410 73 N N 5.262 123.958 118.700 -0.005 0.000 2.258 73 N HA 0.273 5.019 4.740 0.009 0.000 0.299 73 N C -2.461 173.109 175.510 0.100 0.000 1.047 73 N CA -0.647 52.420 53.050 0.028 0.000 0.814 73 N CB 3.884 42.387 38.487 0.027 0.000 1.413 73 N HN -0.131 8.254 8.380 0.022 0.009 0.478 74 V N 4.348 124.337 119.914 0.126 0.000 2.498 74 V HA 0.068 4.462 4.120 0.264 -0.115 0.279 74 V C -0.622 175.488 176.094 0.027 0.000 1.048 74 V CA -0.538 61.853 62.300 0.153 0.000 0.967 74 V CB 1.885 33.811 31.823 0.171 0.000 0.988 74 V HN -0.123 8.297 8.190 0.085 -0.179 0.473 75 T N 5.671 120.206 114.554 -0.032 0.000 3.266 75 T HA 0.236 4.573 4.350 -0.021 0.000 0.278 75 T C -0.348 174.307 174.700 -0.075 0.000 1.010 75 T CA -1.169 60.907 62.100 -0.040 0.000 0.909 75 T CB 0.592 69.443 68.868 -0.027 0.000 1.122 75 T HN 0.281 8.477 8.240 -0.072 0.000 0.536 76 S N -0.410 115.223 115.700 -0.112 0.000 2.537 76 S HA 0.167 4.592 4.470 -0.074 0.000 0.271 76 S C -1.501 173.039 174.600 -0.100 0.000 1.148 76 S CA -0.281 57.850 58.200 -0.115 0.000 0.868 76 S CB 3.039 66.140 63.200 -0.165 0.000 1.115 76 S HN -0.521 7.648 8.310 -0.118 0.070 0.461 77 I N 4.117 124.653 120.570 -0.057 0.000 2.436 77 I HA -0.114 4.045 4.170 -0.018 0.000 0.289 77 I C 0.171 176.281 176.117 -0.011 0.000 1.083 77 I CA 0.145 61.429 61.300 -0.026 0.000 1.372 77 I CB -0.249 37.743 38.000 -0.013 0.000 1.408 77 I HN 0.173 8.353 8.210 -0.050 0.000 0.516 78 L N 6.382 127.618 121.223 0.022 0.000 2.472 78 L HA -0.121 4.303 4.340 0.140 0.000 0.273 78 L C -1.123 175.788 176.870 0.069 0.000 1.254 78 L CA 0.187 55.088 54.840 0.102 0.000 0.823 78 L CB 0.354 42.517 42.059 0.172 0.000 1.096 78 L HN 0.108 8.351 8.230 0.021 0.000 0.521 79 D N -2.393 118.049 120.400 0.070 0.000 2.871 79 D HA 0.170 4.978 4.640 0.013 -0.160 0.209 79 D C -1.132 175.146 176.300 -0.037 0.000 1.292 79 D CA 0.087 54.092 54.000 0.008 0.000 0.869 79 D CB 3.882 44.673 40.800 -0.014 0.000 1.663 79 D HN 0.032 8.476 8.370 0.124 0.000 0.557 80 R N 5.749 126.231 120.500 -0.030 0.000 2.148 80 R HA -0.181 4.239 4.340 -0.074 -0.125 0.223 80 R C 1.447 177.703 176.300 -0.074 0.000 1.088 80 R CA 2.069 58.139 56.100 -0.051 0.000 0.985 80 R CB 0.469 30.759 30.300 -0.016 0.000 0.880 80 R HN 0.567 9.192 8.270 -0.010 -0.361 0.451 81 E N -1.612 118.552 120.200 -0.060 0.000 2.015 81 E HA -0.248 4.070 4.350 -0.054 0.000 0.191 81 E C 0.946 177.489 176.600 -0.095 0.000 0.991 81 E CA 2.319 58.682 56.400 -0.062 0.000 0.802 81 E CB 0.000 29.673 29.700 -0.045 0.000 0.759 81 E HN -0.211 8.378 8.360 -0.045 -0.256 0.447 82 E N -1.359 118.777 120.200 -0.107 0.000 2.016 82 E HA -0.087 4.189 4.350 -0.124 0.000 0.190 82 E C 0.292 176.750 176.600 -0.236 0.000 0.985 82 E CA 1.466 57.783 56.400 -0.139 0.000 0.802 82 E CB 1.033 30.668 29.700 -0.108 0.000 0.762 82 E HN -0.218 8.240 8.360 -0.086 -0.149 0.448 83 T N -4.080 110.294 114.554 -0.301 0.000 3.060 83 T HA 0.411 4.373 4.350 -0.648 0.000 0.367 83 T C -1.079 173.289 174.700 -0.554 0.000 1.229 83 T CA -3.278 58.465 62.100 -0.596 0.000 1.104 83 T CB 0.623 68.936 68.868 -0.925 0.000 1.083 83 T HN -0.433 7.680 8.240 -0.211 0.000 0.524 84 P HA -0.008 4.389 4.420 -0.117 -0.047 0.226 84 P C -1.825 175.416 177.300 -0.097 0.000 1.153 84 P CA 1.084 64.070 63.100 -0.190 0.000 0.777 84 P CB 0.393 32.065 31.700 -0.048 0.000 0.794 85 F N -7.403 112.371 119.950 -0.294 0.000 2.668 85 F HA 0.379 4.848 4.527 -0.096 0.000 0.309 85 F C -3.109 172.472 175.800 -0.365 0.000 1.117 85 F CA -2.812 55.066 58.000 -0.204 0.000 0.951 85 F CB 2.755 41.704 39.000 -0.085 0.000 1.323 85 F HN -1.098 6.558 8.300 -1.000 0.045 0.451 86 F N 0.137 120.293 119.950 0.342 0.000 2.553 86 F HA 0.310 4.967 4.527 0.217 0.000 0.335 86 F C -1.891 174.088 175.800 0.298 0.000 1.148 86 F CA -1.180 56.992 58.000 0.286 0.000 0.963 86 F CB 2.872 42.060 39.000 0.314 0.000 1.217 86 F HN 0.103 8.670 8.300 0.444 0.000 0.441 87 L N 3.782 125.305 121.223 0.499 0.000 2.272 87 L HA 0.244 4.740 4.340 0.260 0.000 0.289 87 L C -1.502 175.538 176.870 0.284 0.000 1.032 87 L CA -0.635 54.400 54.840 0.325 0.000 0.810 87 L CB 0.681 42.906 42.059 0.277 0.000 1.205 87 L HN 0.525 9.069 8.230 0.522 0.000 0.422 88 L N 3.369 124.717 121.223 0.208 0.000 2.376 88 L HA 0.645 5.310 4.340 0.248 -0.176 0.258 88 L C -1.151 175.796 176.870 0.128 0.000 1.013 88 L CA -1.348 53.619 54.840 0.212 0.000 0.822 88 L CB 4.247 46.437 42.059 0.219 0.000 1.388 88 L HN 0.011 8.341 8.230 0.166 0.000 0.413 89 T N 0.476 115.091 114.554 0.102 0.000 2.893 89 T HA 0.607 5.063 4.350 -0.154 -0.199 0.293 89 T C -0.992 173.467 174.700 -0.402 0.000 1.027 89 T CA -0.867 61.156 62.100 -0.128 0.000 0.988 89 T CB 3.297 72.097 68.868 -0.113 0.000 1.043 89 T HN -0.263 8.098 8.240 0.201 0.000 0.461 90 G N 2.716 111.158 108.800 -0.597 0.000 2.372 90 G HA2 0.709 4.198 3.960 -1.078 0.000 0.323 90 G HA3 0.709 4.266 3.960 -0.673 0.000 0.323 90 G C -2.387 172.174 174.900 -0.565 0.000 1.152 90 G CA -1.207 43.444 45.100 -0.747 0.000 0.906 90 G HN -0.005 8.003 8.290 -0.469 0.000 0.460 91 Y N 3.114 123.283 120.300 -0.219 0.000 2.393 91 Y HA 0.179 4.740 4.550 0.018 0.000 0.341 91 Y C -2.235 173.698 175.900 0.055 0.000 0.988 91 Y CA -1.048 57.028 58.100 -0.040 0.000 1.078 91 Y CB 3.600 42.031 38.460 -0.048 0.000 1.203 91 Y HN -0.334 7.856 8.280 -0.150 0.000 0.453 92 A N 3.630 126.591 122.820 0.235 0.000 2.937 92 A HA 0.648 5.308 4.320 0.350 -0.130 0.338 92 A C -1.927 175.740 177.584 0.137 0.000 1.273 92 A CA -1.521 50.657 52.037 0.234 0.000 0.937 92 A CB 0.180 19.293 19.000 0.188 0.000 1.133 92 A HN 0.814 9.081 8.150 0.195 0.000 0.491 93 L N 2.275 123.569 121.223 0.117 0.000 2.371 93 L HA 0.451 5.029 4.340 0.048 -0.209 0.272 93 L C -0.167 176.717 176.870 0.023 0.000 1.124 93 L CA -0.793 54.078 54.840 0.052 0.000 0.816 93 L CB 0.744 42.820 42.059 0.029 0.000 1.129 93 L HN -0.645 7.668 8.230 0.138 0.000 0.448 94 D N 2.718 123.124 120.400 0.010 0.000 2.411 94 D HA 0.027 4.672 4.640 0.008 0.000 0.251 94 D C 1.660 177.954 176.300 -0.011 0.000 1.201 94 D CA -0.338 53.663 54.000 0.002 0.000 0.996 94 D CB 2.765 43.565 40.800 -0.000 0.000 1.101 94 D HN -0.495 7.881 8.370 0.009 0.000 0.504 95 A N 1.339 124.152 122.820 -0.011 0.000 2.009 95 A HA -0.209 4.096 4.320 -0.024 0.000 0.222 95 A C 1.189 178.766 177.584 -0.013 0.000 1.175 95 A CA 2.444 54.472 52.037 -0.015 0.000 0.651 95 A CB -0.239 18.756 19.000 -0.009 0.000 0.815 95 A HN 0.546 8.693 8.150 -0.005 0.000 0.459 96 R N -3.258 117.236 120.500 -0.009 0.000 2.090 96 R HA -0.059 4.276 4.340 -0.008 0.000 0.228 96 R C 0.379 176.674 176.300 -0.009 0.000 1.110 96 R CA 0.425 56.520 56.100 -0.008 0.000 0.973 96 R CB 0.593 30.889 30.300 -0.007 0.000 0.869 96 R HN -0.113 8.267 8.270 -0.008 -0.115 0.440 97 G N -1.982 106.813 108.800 -0.008 0.000 2.181 97 G HA2 -0.244 3.743 3.960 -0.008 0.000 0.152 97 G HA3 -0.244 3.709 3.960 -0.010 0.000 0.152 97 G C -1.953 172.944 174.900 -0.006 0.000 1.026 97 G CA -0.435 44.660 45.100 -0.008 0.000 0.699 97 G HN -0.087 8.096 8.290 -0.007 0.103 0.497 98 N N -1.707 116.992 118.700 -0.002 0.000 2.370 98 N HA 0.112 4.851 4.740 -0.001 0.000 0.303 98 N C -0.982 174.535 175.510 0.011 0.000 1.103 98 N CA -1.102 51.949 53.050 0.001 0.000 0.848 98 N CB 1.958 40.442 38.487 -0.004 0.000 1.235 98 N HN -0.332 8.047 8.380 -0.002 0.000 0.496 99 N N 1.133 119.845 118.700 0.019 0.000 2.549 99 N HA -0.076 4.697 4.740 0.055 0.000 0.267 99 N C 0.293 175.802 175.510 -0.001 0.000 1.182 99 N CA 0.057 53.129 53.050 0.036 0.000 1.019 99 N CB -1.969 36.559 38.487 0.068 0.000 1.380 99 N HN 0.272 8.661 8.380 0.015 0.000 0.505 100 V N -4.604 115.297 119.914 -0.022 0.000 2.488 100 V HA -0.058 4.035 4.120 -0.044 0.000 0.246 100 V C 0.559 176.590 176.094 -0.105 0.000 1.046 100 V CA 1.363 63.630 62.300 -0.055 0.000 1.053 100 V CB 0.319 32.108 31.823 -0.056 0.000 0.679 100 V HN -0.463 7.699 8.190 -0.010 0.022 0.458 101 E N 0.697 120.811 120.200 -0.144 0.000 2.216 101 E HA 0.280 4.482 4.350 -0.246 0.000 0.260 101 E C -0.973 175.503 176.600 -0.207 0.000 0.880 101 E CA -1.693 54.545 56.400 -0.270 0.000 0.765 101 E CB 1.278 30.669 29.700 -0.514 0.000 1.174 101 E HN -0.234 8.065 8.360 -0.102 0.000 0.417 102 K N 5.289 125.602 120.400 -0.145 0.000 2.611 102 K HA -0.207 4.110 4.320 -0.004 0.000 0.280 102 K C -1.560 175.048 176.600 0.013 0.000 0.964 102 K CA -0.659 55.601 56.287 -0.045 0.000 1.029 102 K CB -1.282 31.204 32.500 -0.023 0.000 0.862 102 K HN 0.377 8.534 8.250 -0.155 0.000 0.501 103 P HA 0.263 4.757 4.420 -0.024 -0.088 0.288 103 P C -1.036 176.278 177.300 0.023 0.000 1.291 103 P CA -0.490 62.528 63.100 -0.137 0.000 0.766 103 P CB 0.866 32.113 31.700 -0.754 0.000 1.242 104 L N -3.102 118.037 121.223 -0.140 0.000 2.370 104 L HA 0.415 4.729 4.340 -0.043 0.000 0.266 104 L C -0.096 176.670 176.870 -0.172 0.000 1.002 104 L CA -0.886 53.867 54.840 -0.145 0.000 0.818 104 L CB 2.558 44.422 42.059 -0.326 0.000 1.325 104 L HN -0.164 7.880 8.230 -0.311 0.000 0.418 105 E N 2.841 122.973 120.200 -0.114 0.000 2.232 105 E HA -0.002 4.305 4.350 -0.071 0.000 0.296 105 E C -1.042 175.520 176.600 -0.062 0.000 1.372 105 E CA -1.375 54.981 56.400 -0.074 0.000 1.527 105 E CB -0.508 29.166 29.700 -0.043 0.000 1.424 105 E HN 0.268 8.568 8.360 -0.100 0.000 0.485 106 L N 3.245 124.428 121.223 -0.067 0.000 2.597 106 L HA -0.073 4.226 4.340 -0.068 0.000 0.271 106 L C -1.489 175.388 176.870 0.012 0.000 1.157 106 L CA 0.580 55.396 54.840 -0.039 0.000 0.928 106 L CB 0.391 42.445 42.059 -0.007 0.000 1.216 106 L HN -0.611 7.505 8.230 -0.092 0.058 0.481 107 R N 7.266 127.772 120.500 0.010 0.000 2.387 107 R HA 0.368 4.765 4.340 0.095 0.000 0.314 107 R C -1.529 174.814 176.300 0.071 0.000 0.958 107 R CA -1.026 55.108 56.100 0.055 0.000 0.846 107 R CB 1.871 32.191 30.300 0.033 0.000 1.147 107 R HN 0.012 8.273 8.270 -0.016 0.000 0.447 108 I N 6.514 127.172 120.570 0.146 0.000 2.390 108 I HA 0.380 4.772 4.170 0.103 -0.160 0.283 108 I C -1.654 174.610 176.117 0.244 0.000 1.016 108 I CA -1.012 60.391 61.300 0.172 0.000 1.151 108 I CB 1.163 39.273 38.000 0.183 0.000 1.293 108 I HN 0.386 8.719 8.210 0.206 0.000 0.458 109 K N 7.554 128.054 120.400 0.167 0.000 2.144 109 K HA 0.163 4.596 4.320 0.189 0.000 0.270 109 K C -1.604 175.092 176.600 0.160 0.000 1.005 109 K CA -0.429 55.952 56.287 0.157 0.000 0.932 109 K CB 1.915 34.474 32.500 0.098 0.000 1.021 109 K HN -0.225 8.097 8.250 0.120 0.000 0.462 110 V N 4.599 124.596 119.914 0.140 0.000 2.328 110 V HA 0.253 4.584 4.120 0.141 -0.127 0.278 110 V C -0.344 175.794 176.094 0.074 0.000 1.021 110 V CA -1.360 61.011 62.300 0.118 0.000 0.838 110 V CB -0.039 31.841 31.823 0.095 0.000 0.999 110 V HN -0.304 7.963 8.190 0.129 0.000 0.447 111 L N 7.872 129.135 121.223 0.067 0.000 2.395 111 L HA 0.139 4.504 4.340 0.042 0.000 0.269 111 L C 0.036 176.928 176.870 0.036 0.000 1.133 111 L CA -0.711 54.157 54.840 0.046 0.000 0.812 111 L CB 0.386 42.470 42.059 0.042 0.000 1.125 111 L HN 0.071 8.347 8.230 0.077 0.000 0.452 112 D N 0.010 120.426 120.400 0.026 0.000 2.349 112 D HA -0.134 4.517 4.640 0.017 0.000 0.239 112 D C 1.584 177.895 176.300 0.019 0.000 1.315 112 D CA 1.118 55.130 54.000 0.019 0.000 0.937 112 D CB 1.184 41.992 40.800 0.013 0.000 1.133 112 D HN 0.045 8.430 8.370 0.025 0.000 0.489 113 I N 0.368 120.947 120.570 0.014 0.000 2.394 113 I HA -0.277 3.902 4.170 0.015 0.000 0.251 113 I C -0.138 175.986 176.117 0.012 0.000 1.136 113 I CA 1.650 62.958 61.300 0.013 0.000 1.425 113 I CB 0.459 38.464 38.000 0.009 0.000 1.079 113 I HN 0.259 8.476 8.210 0.011 0.000 0.425 114 N N 1.043 119.750 118.700 0.011 0.000 2.546 114 N HA 0.002 4.748 4.740 0.010 0.000 0.286 114 N C -1.693 173.824 175.510 0.012 0.000 1.259 114 N CA -0.520 52.536 53.050 0.010 0.000 0.939 114 N CB -0.608 37.884 38.487 0.008 0.000 1.243 114 N HN -0.065 8.304 8.380 0.010 0.017 0.511 115 D N 0.193 120.602 120.400 0.015 0.000 2.661 115 D HA -0.263 4.387 4.640 0.017 0.000 0.244 115 D C -0.492 175.817 176.300 0.016 0.000 1.196 115 D CA 1.191 55.201 54.000 0.017 0.000 0.881 115 D CB -0.240 40.573 40.800 0.021 0.000 1.141 115 D HN -0.514 7.782 8.370 0.016 0.084 0.530 116 N N 3.820 122.529 118.700 0.014 0.000 2.467 116 N HA 0.138 4.887 4.740 0.014 0.000 0.278 116 N C -1.162 174.356 175.510 0.014 0.000 1.306 116 N CA -0.317 52.741 53.050 0.013 0.000 0.905 116 N CB 0.404 38.897 38.487 0.010 0.000 1.236 116 N HN 0.102 8.490 8.380 0.013 0.000 0.509 117 E N 0.729 120.939 120.200 0.017 0.000 2.604 117 E HA -0.067 4.292 4.350 0.015 0.000 0.267 117 E C -1.401 175.213 176.600 0.023 0.000 0.970 117 E CA -0.741 55.670 56.400 0.019 0.000 0.956 117 E CB -0.137 29.577 29.700 0.024 0.000 0.939 117 E HN -0.214 8.090 8.360 0.018 0.068 0.465 118 P HA -0.060 4.377 4.420 0.028 0.000 0.274 118 P C -1.718 175.618 177.300 0.060 0.000 1.260 118 P CA -0.564 62.555 63.100 0.031 0.000 0.793 118 P CB 0.692 32.398 31.700 0.009 0.000 1.048 119 V N 0.823 120.789 119.914 0.086 0.000 2.448 119 V HA 0.290 4.472 4.120 0.102 0.000 0.295 119 V C -1.563 174.675 176.094 0.240 0.000 1.025 119 V CA -0.527 61.844 62.300 0.118 0.000 0.859 119 V CB 0.619 32.489 31.823 0.078 0.000 0.988 119 V HN -0.156 8.081 8.190 0.078 0.000 0.431 120 F N 7.076 127.025 119.950 -0.001 0.000 3.052 120 F HA 0.369 4.894 4.527 -0.002 0.000 0.323 120 F C -1.471 174.327 175.800 -0.003 0.000 1.178 120 F CA -0.425 57.574 58.000 -0.002 0.000 0.892 120 F CB 1.468 40.467 39.000 -0.002 0.000 1.416 120 F HN -0.087 8.323 8.300 0.183 0.000 0.488 121 T N 0.018 114.185 114.554 -0.644 0.000 2.916 121 T HA 0.167 4.417 4.350 -0.166 0.000 0.292 121 T C -2.193 172.364 174.700 -0.239 0.000 1.064 121 T CA -1.095 60.778 62.100 -0.379 0.000 1.011 121 T CB 2.766 71.389 68.868 -0.408 0.000 1.152 121 T HN -0.082 6.973 8.240 -1.975 0.000 0.510 122 Q N 1.753 121.496 119.800 -0.096 0.000 2.327 122 Q HA 0.183 4.542 4.340 0.030 0.000 0.270 122 Q C -1.259 174.719 176.000 -0.036 0.000 1.022 122 Q CA -0.096 55.697 55.803 -0.016 0.000 0.773 122 Q CB 1.413 30.164 28.738 0.020 0.000 1.251 122 Q HN 0.163 8.377 8.270 -0.094 0.000 0.457 123 D N 0.000 120.386 120.400 -0.023 0.000 6.856 123 D HA 0.000 4.622 4.640 -0.029 0.000 0.175 123 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 123 D CB 0.000 40.779 40.800 -0.036 0.000 0.688 123 D HN 0.000 8.371 8.370 0.001 0.000 0.683