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 2rr6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMDM KRRIHLELRN RTPAAVRELV LDNCKSNDGK IEGLTAEFVN DATA SEQUENCE LEFLSLINVG LISVSNLPKL PKLKKLELSE NRIFGGLDML AEKLPNLTHL DATA SEQUENCE NLSGNKLKDI STLEPLKKLE CLKSLDLFNC EVTNLNDYRE SVFKLLPQLT DATA SEQUENCE YLDGYDREDQ EAPDSDAE 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 3.983 3.960 0.039 0.000 0.244 1 G C 0.000 174.915 174.900 0.025 0.000 0.946 1 G CA 0.000 45.117 45.100 0.028 0.000 0.502 2 S N -0.718 114.999 115.700 0.028 0.000 2.579 2 S HA 0.189 4.672 4.470 0.022 0.000 0.272 2 S C -0.764 173.854 174.600 0.031 0.000 1.141 2 S CA -0.525 57.689 58.200 0.024 0.000 0.843 2 S CB 2.156 65.366 63.200 0.017 0.000 1.122 2 S HN -0.005 8.326 8.310 0.035 0.000 0.468 3 S N 1.447 117.162 115.700 0.026 0.000 2.584 3 S HA 0.038 4.528 4.470 0.033 0.000 0.270 3 S C 0.061 174.678 174.600 0.028 0.000 1.346 3 S CA 0.293 58.509 58.200 0.027 0.000 1.018 3 S CB 0.605 63.817 63.200 0.021 0.000 0.899 3 S HN -0.054 8.269 8.310 0.021 0.000 0.542 4 G N 1.434 110.252 108.800 0.031 0.000 2.594 4 G HA2 -0.049 3.929 3.960 0.030 0.000 0.243 4 G HA3 -0.049 3.930 3.960 0.032 0.000 0.243 4 G C -1.557 173.355 174.900 0.021 0.000 1.229 4 G CA 0.068 45.185 45.100 0.029 0.000 0.843 4 G HN -0.138 8.172 8.290 0.033 0.000 0.578 5 S N -0.612 115.098 115.700 0.018 0.000 2.656 5 S HA 0.137 4.615 4.470 0.013 0.000 0.273 5 S C 0.438 175.045 174.600 0.012 0.000 1.168 5 S CA -1.103 57.105 58.200 0.013 0.000 0.817 5 S CB 2.402 65.609 63.200 0.011 0.000 1.146 5 S HN -0.297 8.025 8.310 0.019 0.000 0.475 6 S N 1.787 117.492 115.700 0.009 0.000 2.500 6 S HA -0.107 4.682 4.470 0.008 -0.314 0.239 6 S C 0.836 175.441 174.600 0.007 0.000 0.989 6 S CA 1.829 60.034 58.200 0.008 0.000 0.951 6 S CB -0.141 63.063 63.200 0.006 0.000 0.759 6 S HN 0.331 8.647 8.310 0.009 0.000 0.523 7 G N -0.612 108.193 108.800 0.008 0.000 2.986 7 G HA2 0.123 4.087 3.960 0.006 0.000 0.213 7 G HA3 0.123 4.087 3.960 0.006 0.000 0.213 7 G C -0.424 174.480 174.900 0.007 0.000 1.156 7 G CA -0.591 44.513 45.100 0.007 0.000 0.763 7 G HN -0.653 7.576 8.290 0.008 0.066 0.547 8 M N 1.675 121.281 119.600 0.010 0.000 2.233 8 M HA 0.046 4.532 4.480 0.010 0.000 0.350 8 M C -1.351 174.957 176.300 0.013 0.000 1.176 8 M CA -0.434 54.873 55.300 0.013 0.000 1.150 8 M CB 1.607 34.219 32.600 0.019 0.000 1.530 8 M HN -0.560 7.612 8.290 0.011 0.124 0.459 9 D N 5.241 125.648 120.400 0.013 0.000 2.344 9 D HA 0.027 4.807 4.640 0.011 -0.134 0.244 9 D C 1.080 177.393 176.300 0.021 0.000 1.134 9 D CA 1.429 55.437 54.000 0.013 0.000 0.930 9 D CB 1.326 42.131 40.800 0.010 0.000 1.175 9 D HN 0.076 8.453 8.370 0.011 0.000 0.437 10 M N 4.116 123.727 119.600 0.019 0.000 2.080 10 M HA -0.423 4.068 4.480 0.019 0.000 0.260 10 M C 1.468 177.793 176.300 0.043 0.000 1.068 10 M CA 4.806 60.119 55.300 0.022 0.000 1.109 10 M CB 0.296 32.903 32.600 0.011 0.000 1.342 10 M HN 0.409 8.707 8.290 0.013 0.000 0.405 11 K N -2.009 118.418 120.400 0.045 0.000 2.103 11 K HA -0.370 3.999 4.320 0.082 0.000 0.207 11 K C 2.557 179.206 176.600 0.083 0.000 1.048 11 K CA 3.702 60.027 56.287 0.063 0.000 0.930 11 K CB -0.528 31.997 32.500 0.042 0.000 0.716 11 K HN 0.337 8.607 8.250 0.032 0.000 0.444 12 R N -2.835 117.700 120.500 0.059 0.000 2.093 12 R HA -0.179 4.199 4.340 0.064 0.000 0.224 12 R C 2.513 178.879 176.300 0.110 0.000 1.101 12 R CA 2.265 58.403 56.100 0.065 0.000 0.979 12 R CB -0.587 29.724 30.300 0.020 0.000 0.877 12 R HN -0.730 7.431 8.270 0.041 0.134 0.441 13 R N 0.197 120.745 120.500 0.081 0.000 2.090 13 R HA -0.192 4.195 4.340 0.078 0.000 0.228 13 R C 2.527 178.882 176.300 0.091 0.000 1.110 13 R CA 1.952 58.097 56.100 0.075 0.000 0.973 13 R CB -0.837 29.489 30.300 0.044 0.000 0.869 13 R HN 0.101 8.406 8.270 0.059 0.000 0.440 14 I N -1.421 119.213 120.570 0.107 0.000 2.286 14 I HA -0.532 3.720 4.170 0.137 0.000 0.248 14 I C 1.086 177.295 176.117 0.154 0.000 1.115 14 I CA 4.360 65.747 61.300 0.145 0.000 1.392 14 I CB -0.152 37.953 38.000 0.175 0.000 1.065 14 I HN 0.346 8.612 8.210 0.093 0.000 0.418 15 H N 0.670 119.779 119.070 0.065 0.000 2.353 15 H HA -0.319 4.265 4.556 0.046 0.000 0.300 15 H C 1.961 177.314 175.328 0.043 0.000 1.090 15 H CA 4.045 60.121 56.048 0.047 0.000 1.327 15 H CB 0.145 29.925 29.762 0.031 0.000 1.383 15 H HN -0.701 7.623 8.280 0.234 0.095 0.508 16 L N -3.022 118.267 121.223 0.110 0.000 2.191 16 L HA -0.334 4.032 4.340 0.042 0.000 0.212 16 L C 2.511 179.379 176.870 -0.003 0.000 1.103 16 L CA 3.630 58.501 54.840 0.052 0.000 0.769 16 L CB -0.353 41.759 42.059 0.087 0.000 0.908 16 L HN -0.172 8.175 8.230 0.195 0.000 0.438 17 E N -1.454 118.757 120.200 0.019 0.000 2.230 17 E HA -0.157 4.208 4.350 0.024 0.000 0.192 17 E C 1.801 178.402 176.600 0.002 0.000 0.987 17 E CA 2.256 58.675 56.400 0.031 0.000 0.841 17 E CB -0.220 29.530 29.700 0.083 0.000 0.783 17 E HN -0.595 7.682 8.360 0.049 0.112 0.481 18 L N -1.350 119.842 121.223 -0.052 0.000 2.591 18 L HA 0.167 4.638 4.340 -0.053 -0.163 0.228 18 L C 1.130 177.889 176.870 -0.185 0.000 1.133 18 L CA -0.036 54.742 54.840 -0.103 0.000 0.880 18 L CB -0.401 41.596 42.059 -0.104 0.000 1.033 18 L HN -0.467 7.637 8.230 -0.052 0.096 0.450 19 R N -2.351 118.011 120.500 -0.231 0.000 2.211 19 R HA -0.290 3.898 4.340 -0.253 0.000 0.240 19 R C 0.708 176.952 176.300 -0.093 0.000 1.144 19 R CA 2.321 58.307 56.100 -0.191 0.000 0.992 19 R CB -0.271 29.953 30.300 -0.127 0.000 0.869 19 R HN -0.372 7.714 8.270 -0.228 0.047 0.462 20 N N -4.491 114.170 118.700 -0.066 0.000 2.297 20 N HA -0.026 4.694 4.740 -0.033 0.000 0.208 20 N C -1.151 174.340 175.510 -0.031 0.000 1.176 20 N CA 0.471 53.499 53.050 -0.037 0.000 0.882 20 N CB 1.793 40.268 38.487 -0.021 0.000 1.134 20 N HN -0.032 8.240 8.380 -0.070 0.065 0.489 21 R N -0.842 119.636 120.500 -0.037 0.000 2.710 21 R HA 0.390 4.710 4.340 -0.034 0.000 0.270 21 R C -1.813 174.455 176.300 -0.054 0.000 1.021 21 R CA -1.167 54.913 56.100 -0.033 0.000 0.889 21 R CB 0.980 31.272 30.300 -0.014 0.000 1.243 21 R HN -0.471 7.771 8.270 -0.046 0.000 0.464 22 T N 1.971 116.487 114.554 -0.064 0.000 2.937 22 T HA 0.054 4.337 4.350 -0.112 0.000 0.316 22 T C 0.440 175.049 174.700 -0.152 0.000 1.079 22 T CA -1.321 60.718 62.100 -0.102 0.000 1.131 22 T CB -0.454 68.362 68.868 -0.087 0.000 1.000 22 T HN 0.291 8.501 8.240 -0.049 0.000 0.549 23 P HA -0.253 3.856 4.420 -0.520 0.000 0.219 23 P C 0.520 177.584 177.300 -0.393 0.000 1.146 23 P CA 2.212 64.931 63.100 -0.635 0.000 0.808 23 P CB -0.334 30.640 31.700 -1.210 0.000 0.779 24 A N -4.074 118.614 122.820 -0.220 0.000 2.168 24 A HA -0.064 4.326 4.320 -0.067 -0.110 0.215 24 A C 0.081 177.650 177.584 -0.026 0.000 1.152 24 A CA 0.818 52.800 52.037 -0.092 0.000 0.716 24 A CB -0.681 18.272 19.000 -0.079 0.000 0.794 24 A HN 0.028 8.015 8.150 -0.212 0.036 0.465 25 A N -4.092 118.714 122.820 -0.024 0.000 2.238 25 A HA 0.226 4.552 4.320 0.010 0.000 0.210 25 A C -0.322 177.291 177.584 0.048 0.000 1.179 25 A CA -0.387 51.655 52.037 0.008 0.000 0.827 25 A CB 0.632 19.628 19.000 -0.007 0.000 0.856 25 A HN -0.352 7.584 8.150 -0.059 0.178 0.488 26 V N -0.197 119.776 119.914 0.098 0.000 2.432 26 V HA -0.030 4.160 4.120 0.117 0.000 0.275 26 V C -0.245 175.946 176.094 0.161 0.000 1.043 26 V CA -0.179 62.219 62.300 0.163 0.000 0.925 26 V CB -0.026 31.985 31.823 0.313 0.000 0.985 26 V HN -0.789 7.391 8.190 0.086 0.062 0.466 27 R N 4.262 124.831 120.500 0.114 0.000 2.128 27 R HA 0.103 4.697 4.340 0.100 -0.194 0.211 27 R C -0.143 176.229 176.300 0.120 0.000 1.067 27 R CA 0.418 56.577 56.100 0.099 0.000 1.010 27 R CB 1.352 31.690 30.300 0.064 0.000 0.922 27 R HN 0.364 8.690 8.270 0.095 0.000 0.457 28 E N -0.761 119.517 120.200 0.130 0.000 2.241 28 E HA 0.331 5.014 4.350 0.316 -0.144 0.263 28 E C -1.851 174.854 176.600 0.175 0.000 0.882 28 E CA -1.362 55.161 56.400 0.204 0.000 0.769 28 E CB 2.118 31.888 29.700 0.117 0.000 1.185 28 E HN -0.541 7.885 8.360 0.110 0.000 0.415 29 L N 7.321 128.635 121.223 0.151 0.000 2.381 29 L HA 0.425 4.798 4.340 0.054 0.000 0.274 29 L C -2.618 174.259 176.870 0.011 0.000 0.988 29 L CA -0.618 54.227 54.840 0.008 0.000 0.824 29 L CB 4.116 46.042 42.059 -0.222 0.000 1.263 29 L HN 0.629 8.971 8.230 0.187 0.000 0.410 30 V N 6.076 126.019 119.914 0.048 0.000 2.444 30 V HA 0.222 4.474 4.120 0.033 -0.113 0.294 30 V C -0.939 175.158 176.094 0.005 0.000 1.022 30 V CA -0.735 61.597 62.300 0.055 0.000 0.850 30 V CB 1.391 33.285 31.823 0.118 0.000 0.992 30 V HN 0.323 8.544 8.190 0.052 0.000 0.426 31 L N 4.399 125.607 121.223 -0.026 0.000 3.267 31 L HA 0.268 4.606 4.340 -0.004 0.000 0.289 31 L C -1.081 175.781 176.870 -0.013 0.000 1.260 31 L CA -1.346 53.479 54.840 -0.024 0.000 1.034 31 L CB 0.854 42.879 42.059 -0.055 0.000 1.413 31 L HN 0.711 8.912 8.230 -0.047 0.000 0.594 32 D N 0.612 121.012 120.400 -0.000 0.000 2.419 32 D HA -0.133 4.636 4.640 -0.005 -0.132 0.236 32 D C 1.446 177.750 176.300 0.006 0.000 1.165 32 D CA 1.704 55.707 54.000 0.004 0.000 0.882 32 D CB 0.168 40.979 40.800 0.019 0.000 1.201 32 D HN -0.621 7.755 8.370 0.011 0.000 0.443 33 N N -4.881 113.821 118.700 0.005 0.000 2.853 33 N HA -0.502 4.440 4.740 0.004 -0.199 0.239 33 N C 0.068 175.581 175.510 0.006 0.000 0.967 33 N CA 2.005 55.058 53.050 0.006 0.000 0.973 33 N CB -1.018 37.474 38.487 0.008 0.000 1.104 33 N HN 0.245 8.626 8.380 0.003 0.000 0.602 34 C N -1.038 118.265 119.300 0.005 0.000 2.745 34 C HA 0.021 4.581 4.460 0.010 -0.094 0.387 34 C C 0.047 175.040 174.990 0.004 0.000 1.312 34 C CA 0.059 59.081 59.018 0.007 0.000 2.204 34 C CB 1.666 29.411 27.740 0.009 0.000 2.686 34 C HN -0.753 7.374 8.230 0.003 0.105 0.705 35 K N 1.028 121.432 120.400 0.006 0.000 2.201 35 K HA 0.177 4.500 4.320 0.004 0.000 0.278 35 K C 0.201 176.803 176.600 0.004 0.000 1.027 35 K CA -0.104 56.186 56.287 0.005 0.000 0.909 35 K CB 1.237 33.741 32.500 0.006 0.000 1.062 35 K HN 0.542 8.688 8.250 0.009 0.109 0.465 36 S N 3.359 119.061 115.700 0.003 0.000 2.693 36 S HA 0.075 4.546 4.470 0.002 0.000 0.276 36 S C -0.263 174.340 174.600 0.005 0.000 1.192 36 S CA -0.567 57.634 58.200 0.002 0.000 0.994 36 S CB 1.159 64.358 63.200 -0.002 0.000 1.012 36 S HN 0.380 8.692 8.310 0.003 0.000 0.550 37 N N 1.872 120.575 118.700 0.005 0.000 2.739 37 N HA -0.035 4.710 4.740 0.007 0.000 0.266 37 N C -0.486 175.029 175.510 0.009 0.000 1.168 37 N CA -0.608 52.447 53.050 0.007 0.000 1.055 37 N CB -0.931 37.561 38.487 0.007 0.000 1.393 37 N HN 0.022 8.404 8.380 0.003 0.000 0.514 38 D N 5.666 126.073 120.400 0.011 0.000 2.689 38 D HA -0.300 4.349 4.640 0.016 0.000 0.237 38 D C 0.064 176.375 176.300 0.019 0.000 1.148 38 D CA 0.829 54.838 54.000 0.016 0.000 0.656 38 D CB -0.905 39.906 40.800 0.017 0.000 1.050 38 D HN 0.010 8.386 8.370 0.010 0.000 0.426 39 G N -4.992 103.816 108.800 0.013 0.000 2.143 39 G HA2 -0.574 3.388 3.960 0.004 0.000 0.248 39 G HA3 -0.574 3.398 3.960 0.020 0.000 0.248 39 G C -1.417 173.481 174.900 -0.003 0.000 0.991 39 G CA 0.203 45.309 45.100 0.009 0.000 0.689 39 G HN -0.118 8.178 8.290 0.010 0.000 0.522 40 K N -1.260 119.139 120.400 -0.002 0.000 2.259 40 K HA 0.504 4.813 4.320 -0.018 0.000 0.252 40 K C -0.705 175.890 176.600 -0.007 0.000 0.936 40 K CA -2.195 54.087 56.287 -0.008 0.000 0.810 40 K CB 2.835 35.334 32.500 -0.002 0.000 1.143 40 K HN -0.591 7.477 8.250 0.003 0.184 0.427 41 I N 3.149 123.712 120.570 -0.012 0.000 2.710 41 I HA -0.277 3.887 4.170 -0.010 0.000 0.286 41 I C 0.069 176.188 176.117 0.004 0.000 1.181 41 I CA 1.775 63.070 61.300 -0.009 0.000 1.430 41 I CB 0.044 38.035 38.000 -0.016 0.000 1.367 41 I HN 0.591 8.790 8.210 -0.019 0.000 0.577 42 E N 6.150 126.356 120.200 0.011 0.000 2.290 42 E HA -0.033 4.326 4.350 0.015 0.000 0.199 42 E C -0.301 176.317 176.600 0.030 0.000 0.912 42 E CA 0.819 57.230 56.400 0.018 0.000 0.924 42 E CB 0.985 30.694 29.700 0.015 0.000 0.901 42 E HN 0.361 8.726 8.360 0.008 0.000 0.487 43 G N -2.809 106.016 108.800 0.043 0.000 3.104 43 G HA2 -0.016 3.981 3.960 0.061 0.000 0.237 43 G HA3 -0.016 3.990 3.960 0.077 0.000 0.237 43 G C -0.516 174.449 174.900 0.109 0.000 1.035 43 G CA -0.425 44.716 45.100 0.069 0.000 0.844 43 G HN 0.039 8.351 8.290 0.036 0.000 0.531 44 L N -0.178 121.104 121.223 0.098 0.000 2.416 44 L HA 0.012 4.517 4.340 0.275 0.000 0.272 44 L C -0.420 176.550 176.870 0.167 0.000 1.161 44 L CA 0.534 55.465 54.840 0.153 0.000 0.845 44 L CB 0.647 42.730 42.059 0.040 0.000 1.119 44 L HN -0.556 7.709 8.230 0.057 0.000 0.464 45 T N 1.614 116.336 114.554 0.279 0.000 2.906 45 T HA 0.117 4.530 4.350 0.104 0.000 0.295 45 T C 0.431 175.240 174.700 0.182 0.000 1.061 45 T CA -2.504 59.693 62.100 0.161 0.000 1.000 45 T CB 2.432 71.336 68.868 0.060 0.000 1.103 45 T HN -0.293 8.269 8.240 0.536 0.000 0.486 46 A N 5.983 128.856 122.820 0.089 0.000 2.248 46 A HA 0.048 4.429 4.320 0.103 0.000 0.210 46 A C 0.516 178.123 177.584 0.038 0.000 1.174 46 A CA 1.590 53.670 52.037 0.072 0.000 0.750 46 A CB -0.292 18.732 19.000 0.040 0.000 0.780 46 A HN 0.670 8.855 8.150 0.059 0.000 0.478 47 E N -2.379 117.803 120.200 -0.029 0.000 2.409 47 E HA -0.190 4.117 4.350 -0.071 0.000 0.198 47 E C 1.923 178.430 176.600 -0.156 0.000 1.024 47 E CA 1.412 57.740 56.400 -0.120 0.000 0.861 47 E CB -0.051 29.526 29.700 -0.206 0.000 0.788 47 E HN -0.688 7.588 8.360 -0.032 0.065 0.521 48 F N 0.817 120.766 119.950 -0.002 0.000 2.743 48 F HA -0.008 4.722 4.527 -0.001 -0.204 0.298 48 F C 1.182 176.982 175.800 -0.000 0.000 1.287 48 F CA -0.337 57.661 58.000 -0.003 0.000 1.436 48 F CB -1.811 37.184 39.000 -0.007 0.000 1.099 48 F HN -0.364 7.965 8.300 0.130 0.049 0.516 49 V N -2.857 117.122 119.914 0.109 0.000 3.078 49 V HA -0.278 3.889 4.120 0.079 0.000 0.265 49 V C -0.258 175.880 176.094 0.072 0.000 1.122 49 V CA 2.549 64.894 62.300 0.074 0.000 1.141 49 V CB -0.555 31.289 31.823 0.036 0.000 0.735 49 V HN -0.375 7.734 8.190 0.046 0.108 0.498 50 N N -1.876 116.878 118.700 0.091 0.000 2.187 50 N HA 0.091 4.869 4.740 0.062 0.000 0.212 50 N C -1.215 174.356 175.510 0.102 0.000 1.152 50 N CA -0.078 53.020 53.050 0.080 0.000 0.872 50 N CB 1.090 39.613 38.487 0.059 0.000 1.025 50 N HN -0.117 8.263 8.380 0.114 0.068 0.514 51 L N 2.019 123.324 121.223 0.135 0.000 2.418 51 L HA -0.086 4.566 4.340 0.122 -0.238 0.274 51 L C -0.505 176.403 176.870 0.064 0.000 1.135 51 L CA 0.910 55.815 54.840 0.109 0.000 0.870 51 L CB 0.430 42.541 42.059 0.087 0.000 1.154 51 L HN -0.466 7.756 8.230 0.163 0.106 0.462 52 E N 3.908 124.154 120.200 0.075 0.000 2.372 52 E HA 0.146 4.714 4.350 0.056 -0.184 0.201 52 E C -0.675 175.996 176.600 0.119 0.000 0.938 52 E CA 0.148 56.595 56.400 0.078 0.000 0.944 52 E CB 1.785 31.528 29.700 0.072 0.000 0.937 52 E HN 0.556 8.860 8.360 0.095 0.114 0.495 53 F N 1.135 121.059 119.950 -0.044 0.000 2.529 53 F HA 0.889 5.575 4.527 -0.058 -0.194 0.320 53 F C -2.689 173.060 175.800 -0.085 0.000 1.118 53 F CA -1.449 56.515 58.000 -0.060 0.000 0.915 53 F CB 4.391 43.356 39.000 -0.060 0.000 1.161 53 F HN -0.326 8.080 8.300 0.177 0.000 0.445 54 L N 7.430 128.024 121.223 -1.048 0.000 2.438 54 L HA 0.777 4.910 4.340 -0.659 -0.188 0.270 54 L C -2.552 173.671 176.870 -1.078 0.000 0.972 54 L CA -1.144 53.180 54.840 -0.861 0.000 0.831 54 L CB 4.285 46.059 42.059 -0.476 0.000 1.273 54 L HN 0.516 8.101 8.230 -1.074 0.000 0.405 55 S N 5.394 120.661 115.700 -0.721 0.000 2.478 55 S HA 0.529 4.923 4.470 -0.352 -0.136 0.312 55 S C -1.774 172.719 174.600 -0.177 0.000 1.094 55 S CA -0.985 57.008 58.200 -0.344 0.000 1.081 55 S CB 1.352 64.532 63.200 -0.033 0.000 1.007 55 S HN 0.741 8.740 8.310 -0.518 0.000 0.475 56 L N 8.110 129.254 121.223 -0.131 0.000 2.861 56 L HA 0.345 4.643 4.340 -0.069 0.000 0.290 56 L C -1.719 175.123 176.870 -0.046 0.000 1.346 56 L CA -0.812 53.978 54.840 -0.084 0.000 0.779 56 L CB 0.559 42.557 42.059 -0.100 0.000 1.143 56 L HN 0.851 8.999 8.230 -0.136 0.000 0.548 57 I N 1.324 121.880 120.570 -0.023 0.000 2.472 57 I HA 0.176 4.537 4.170 -0.004 -0.193 0.290 57 I C 0.360 176.477 176.117 -0.000 0.000 1.016 57 I CA -0.477 60.821 61.300 -0.003 0.000 1.348 57 I CB 1.449 39.459 38.000 0.016 0.000 1.417 57 I HN 0.571 9.156 8.210 -0.019 -0.386 0.521 58 N N 2.513 121.214 118.700 0.003 0.000 2.693 58 N HA -0.441 4.495 4.740 0.005 -0.192 0.249 58 N C 0.671 176.182 175.510 0.002 0.000 1.119 58 N CA 1.465 54.517 53.050 0.004 0.000 0.717 58 N CB -0.841 37.650 38.487 0.006 0.000 1.071 58 N HN 0.642 9.024 8.380 0.004 0.000 0.555 59 V N -6.665 113.247 119.914 -0.003 0.000 3.306 59 V HA 0.193 4.462 4.120 -0.001 -0.150 0.264 59 V C 0.959 177.053 176.094 -0.001 0.000 1.149 59 V CA 0.606 62.903 62.300 -0.004 0.000 1.143 59 V CB -0.527 31.288 31.823 -0.013 0.000 0.767 59 V HN -0.789 7.444 8.190 -0.006 -0.048 0.476 60 G N -0.348 108.453 108.800 0.002 0.000 2.176 60 G HA2 -0.472 3.495 3.960 0.012 0.000 0.252 60 G HA3 -0.472 3.494 3.960 0.010 0.000 0.252 60 G C -1.236 173.668 174.900 0.008 0.000 1.024 60 G CA 0.376 45.481 45.100 0.008 0.000 0.755 60 G HN -0.216 8.229 8.290 0.000 -0.156 0.507 61 L N -2.331 118.890 121.223 -0.003 0.000 2.483 61 L HA -0.192 4.144 4.340 -0.006 0.000 0.275 61 L C -0.291 176.574 176.870 -0.009 0.000 1.220 61 L CA 1.008 55.841 54.840 -0.011 0.000 0.833 61 L CB 1.082 43.124 42.059 -0.029 0.000 1.102 61 L HN -0.713 7.768 8.230 -0.008 -0.256 0.490 62 I N 1.435 121.996 120.570 -0.014 0.000 4.124 62 I HA 0.171 4.342 4.170 0.002 0.000 0.311 62 I C -0.133 175.903 176.117 -0.135 0.000 1.259 62 I CA 0.339 61.630 61.300 -0.015 0.000 1.315 62 I CB 1.695 39.739 38.000 0.073 0.000 1.223 62 I HN 0.096 8.174 8.210 -0.017 0.122 0.441 63 S N -0.492 115.144 115.700 -0.107 0.000 2.538 63 S HA 0.383 4.718 4.470 -0.224 0.000 0.288 63 S C -0.105 174.435 174.600 -0.100 0.000 1.108 63 S CA -2.533 55.584 58.200 -0.138 0.000 0.971 63 S CB 1.968 65.114 63.200 -0.090 0.000 1.041 63 S HN -0.023 8.251 8.310 -0.060 0.000 0.483 64 V N 3.505 123.354 119.914 -0.110 0.000 3.623 64 V HA 0.143 4.220 4.120 -0.071 0.000 0.271 64 V C 0.776 176.834 176.094 -0.059 0.000 1.248 64 V CA 0.455 62.707 62.300 -0.080 0.000 1.156 64 V CB -0.502 31.271 31.823 -0.083 0.000 0.870 64 V HN 0.648 8.752 8.190 -0.144 0.000 0.453 65 S N 0.651 116.318 115.700 -0.055 0.000 2.419 65 S HA -0.307 4.142 4.470 -0.035 0.000 0.233 65 S C 0.590 175.177 174.600 -0.023 0.000 1.016 65 S CA 2.520 60.699 58.200 -0.036 0.000 0.974 65 S CB -0.096 63.086 63.200 -0.031 0.000 0.786 65 S HN -0.474 7.728 8.310 -0.068 0.068 0.492 66 N N -0.702 117.984 118.700 -0.022 0.000 2.383 66 N HA 0.037 4.774 4.740 -0.005 0.000 0.192 66 N C -0.175 175.329 175.510 -0.010 0.000 1.141 66 N CA -0.164 52.879 53.050 -0.011 0.000 0.851 66 N CB 0.075 38.558 38.487 -0.007 0.000 0.976 66 N HN -0.078 8.261 8.380 -0.029 0.024 0.465 67 L N 1.672 122.883 121.223 -0.019 0.000 2.490 67 L HA 0.046 4.374 4.340 -0.021 0.000 0.274 67 L C -1.599 175.270 176.870 -0.001 0.000 1.201 67 L CA -0.725 54.103 54.840 -0.019 0.000 0.869 67 L CB -0.199 41.841 42.059 -0.033 0.000 1.123 67 L HN -0.582 7.561 8.230 -0.027 0.071 0.484 68 P HA 0.162 4.597 4.420 0.026 0.000 0.276 68 P C -1.690 175.624 177.300 0.023 0.000 1.261 68 P CA -1.206 61.912 63.100 0.031 0.000 0.800 68 P CB 1.273 33.013 31.700 0.067 0.000 1.066 69 K N -0.254 120.162 120.400 0.026 0.000 2.416 69 K HA -0.149 4.332 4.320 0.015 -0.151 0.283 69 K C -0.581 176.041 176.600 0.036 0.000 1.037 69 K CA 0.683 56.984 56.287 0.024 0.000 0.995 69 K CB 0.177 32.690 32.500 0.021 0.000 0.938 69 K HN 0.007 8.274 8.250 0.029 0.000 0.475 70 L N 6.297 127.537 121.223 0.028 0.000 2.417 70 L HA 0.549 4.923 4.340 0.057 0.000 0.259 70 L C -1.723 175.165 176.870 0.029 0.000 1.023 70 L CA -2.792 52.069 54.840 0.035 0.000 0.901 70 L CB 0.490 42.559 42.059 0.017 0.000 1.227 70 L HN 0.290 8.530 8.230 0.016 0.000 0.454 71 P HA 0.008 4.442 4.420 0.024 0.000 0.241 71 P C 0.050 177.369 177.300 0.031 0.000 1.191 71 P CA 1.057 64.174 63.100 0.028 0.000 0.771 71 P CB 0.365 32.081 31.700 0.027 0.000 0.929 72 K N -4.953 115.468 120.400 0.036 0.000 2.360 72 K HA 0.138 4.479 4.320 0.035 0.000 0.196 72 K C -1.081 175.542 176.600 0.037 0.000 1.049 72 K CA -0.581 55.729 56.287 0.038 0.000 1.049 72 K CB 0.336 32.862 32.500 0.044 0.000 0.881 72 K HN -0.177 8.048 8.250 0.040 0.049 0.542 73 L N 2.078 123.318 121.223 0.028 0.000 2.600 73 L HA -0.124 4.438 4.340 0.021 -0.209 0.278 73 L C -0.418 176.470 176.870 0.030 0.000 1.139 73 L CA 0.497 55.347 54.840 0.016 0.000 0.933 73 L CB -0.132 41.916 42.059 -0.018 0.000 1.266 73 L HN -0.745 7.501 8.230 0.026 0.000 0.471 74 K N 5.062 125.490 120.400 0.048 0.000 2.314 74 K HA -0.038 4.329 4.320 0.077 0.000 0.198 74 K C -0.226 176.432 176.600 0.095 0.000 1.045 74 K CA 0.968 57.300 56.287 0.074 0.000 0.988 74 K CB 0.773 33.317 32.500 0.073 0.000 0.783 74 K HN -0.040 8.240 8.250 0.050 0.000 0.484 75 K N 0.113 120.556 120.400 0.073 0.000 2.541 75 K HA 0.632 5.245 4.320 0.146 -0.206 0.250 75 K C -2.957 173.620 176.600 -0.039 0.000 0.950 75 K CA -0.828 55.518 56.287 0.097 0.000 0.805 75 K CB 3.727 36.323 32.500 0.160 0.000 1.166 75 K HN -0.407 7.880 8.250 0.060 0.000 0.430 76 L N 7.226 128.425 121.223 -0.040 0.000 2.381 76 L HA 0.790 5.122 4.340 -0.310 -0.178 0.274 76 L C -2.531 174.288 176.870 -0.084 0.000 0.988 76 L CA -1.208 53.544 54.840 -0.146 0.000 0.824 76 L CB 4.178 46.181 42.059 -0.094 0.000 1.263 76 L HN 0.837 9.099 8.230 0.053 0.000 0.410 77 E N 6.677 126.781 120.200 -0.160 0.000 2.113 77 E HA 0.358 4.716 4.350 0.013 0.000 0.273 77 E C -1.656 174.904 176.600 -0.067 0.000 0.924 77 E CA -0.631 55.739 56.400 -0.050 0.000 0.764 77 E CB 1.717 31.431 29.700 0.024 0.000 1.104 77 E HN 0.805 8.959 8.360 -0.344 0.000 0.406 78 L N 5.144 126.350 121.223 -0.029 0.000 3.255 78 L HA 0.357 4.836 4.340 -0.043 -0.166 0.293 78 L C -0.908 175.960 176.870 -0.004 0.000 1.302 78 L CA -0.783 54.038 54.840 -0.031 0.000 0.977 78 L CB 0.822 42.855 42.059 -0.043 0.000 1.390 78 L HN 0.681 8.910 8.230 -0.002 0.000 0.588 79 S N 0.197 115.906 115.700 0.014 0.000 2.632 79 S HA 0.110 4.759 4.470 0.037 -0.156 0.267 79 S C 0.327 174.939 174.600 0.020 0.000 1.276 79 S CA 0.322 58.541 58.200 0.031 0.000 0.998 79 S CB 1.329 64.559 63.200 0.050 0.000 0.953 79 S HN -0.463 7.855 8.310 0.013 0.000 0.547 80 E N -1.794 118.421 120.200 0.025 0.000 2.883 80 E HA -0.472 3.892 4.350 0.022 0.000 0.271 80 E C -0.787 175.822 176.600 0.015 0.000 1.049 80 E CA 1.983 58.394 56.400 0.019 0.000 0.817 80 E CB -2.395 27.313 29.700 0.014 0.000 1.407 80 E HN 0.574 8.840 8.360 0.035 0.116 0.434 81 N N -1.095 117.613 118.700 0.014 0.000 2.530 81 N HA 0.402 5.149 4.740 0.010 0.000 0.283 81 N C 0.239 175.763 175.510 0.024 0.000 1.238 81 N CA -0.553 52.504 53.050 0.011 0.000 0.971 81 N CB 1.340 39.825 38.487 -0.004 0.000 1.195 81 N HN -0.582 7.758 8.380 0.015 0.049 0.583 82 R N -1.488 119.032 120.500 0.034 0.000 2.393 82 R HA 0.175 4.559 4.340 0.073 0.000 0.244 82 R C 0.037 176.402 176.300 0.107 0.000 0.920 82 R CA -0.622 55.522 56.100 0.073 0.000 1.076 82 R CB 0.327 30.675 30.300 0.081 0.000 1.119 82 R HN 0.466 8.647 8.270 0.022 0.101 0.524 83 I N -0.275 120.309 120.570 0.023 0.000 2.683 83 I HA -0.245 4.012 4.170 -0.199 -0.206 0.286 83 I C 0.090 176.201 176.117 -0.010 0.000 1.175 83 I CA 1.285 62.535 61.300 -0.085 0.000 1.429 83 I CB 0.177 38.110 38.000 -0.111 0.000 1.371 83 I HN -0.521 7.620 8.210 0.006 0.073 0.569 84 F N 3.125 123.070 119.950 -0.007 0.000 2.706 84 F HA 0.381 4.938 4.527 -0.011 -0.037 0.313 84 F C -0.767 175.028 175.800 -0.008 0.000 1.096 84 F CA -1.574 56.420 58.000 -0.009 0.000 1.219 84 F CB 1.613 40.608 39.000 -0.009 0.000 1.051 84 F HN 0.355 8.141 8.300 -0.858 0.000 0.568 85 G N -0.369 108.298 108.800 -0.221 0.000 2.404 85 G HA2 -0.085 3.846 3.960 -0.050 0.000 0.253 85 G HA3 -0.085 3.871 3.960 -0.008 0.000 0.253 85 G C -0.699 174.078 174.900 -0.206 0.000 1.253 85 G CA 0.310 45.340 45.100 -0.117 0.000 0.917 85 G HN -0.815 7.212 8.290 -0.439 0.000 0.480 86 G N -0.249 108.481 108.800 -0.117 0.000 2.143 86 G HA2 -0.336 3.587 3.960 -0.062 0.000 0.248 86 G HA3 -0.336 3.531 3.960 -0.156 0.000 0.248 86 G C 0.910 175.762 174.900 -0.081 0.000 0.991 86 G CA 0.740 45.776 45.100 -0.106 0.000 0.689 86 G HN 0.160 8.418 8.290 -0.053 0.000 0.522 87 L N -1.947 119.238 121.223 -0.062 0.000 2.633 87 L HA -0.308 3.998 4.340 -0.057 0.000 0.235 87 L C 0.498 177.350 176.870 -0.030 0.000 1.163 87 L CA 0.245 55.057 54.840 -0.047 0.000 0.859 87 L CB -0.800 41.237 42.059 -0.036 0.000 0.973 87 L HN 0.101 8.261 8.230 -0.057 0.035 0.451 88 D N -0.199 120.186 120.400 -0.025 0.000 2.263 88 D HA -0.282 4.352 4.640 -0.010 0.000 0.208 88 D C 1.607 177.897 176.300 -0.017 0.000 0.971 88 D CA 3.086 57.077 54.000 -0.015 0.000 0.867 88 D CB 0.039 40.832 40.800 -0.010 0.000 0.929 88 D HN 0.168 8.443 8.370 -0.029 0.078 0.492 89 M N -1.354 118.230 119.600 -0.026 0.000 2.229 89 M HA -0.319 4.150 4.480 -0.018 0.000 0.264 89 M C 1.779 178.065 176.300 -0.023 0.000 1.063 89 M CA 3.749 59.033 55.300 -0.025 0.000 1.114 89 M CB 0.166 32.745 32.600 -0.035 0.000 1.387 89 M HN -0.539 7.701 8.290 -0.036 0.029 0.420 90 L N -1.392 119.815 121.223 -0.026 0.000 2.093 90 L HA -0.384 3.942 4.340 -0.023 0.000 0.208 90 L C 1.995 178.860 176.870 -0.009 0.000 1.085 90 L CA 2.790 57.618 54.840 -0.020 0.000 0.755 90 L CB -1.030 41.016 42.059 -0.022 0.000 0.904 90 L HN -0.481 7.616 8.230 -0.031 0.114 0.435 91 A N -1.711 121.106 122.820 -0.006 0.000 1.933 91 A HA -0.326 3.997 4.320 0.005 0.000 0.218 91 A C 1.502 179.088 177.584 0.002 0.000 1.175 91 A CA 3.036 55.073 52.037 0.001 0.000 0.628 91 A CB -0.551 18.449 19.000 0.001 0.000 0.814 91 A HN -0.466 7.678 8.150 -0.010 0.000 0.444 92 E N -3.591 116.609 120.200 -0.001 0.000 2.140 92 E HA -0.164 4.188 4.350 0.004 0.000 0.191 92 E C 2.006 178.607 176.600 0.002 0.000 0.973 92 E CA 1.997 58.398 56.400 0.001 0.000 0.829 92 E CB -0.102 29.598 29.700 0.000 0.000 0.781 92 E HN -0.642 7.716 8.360 -0.004 0.000 0.466 93 K N -2.252 118.147 120.400 -0.001 0.000 2.116 93 K HA -0.035 4.287 4.320 0.004 0.000 0.203 93 K C 0.163 176.765 176.600 0.003 0.000 1.052 93 K CA 1.144 57.431 56.287 -0.000 0.000 0.952 93 K CB 1.105 33.600 32.500 -0.008 0.000 0.729 93 K HN -0.357 7.890 8.250 -0.006 0.000 0.446 94 L N -2.323 118.901 121.223 0.002 0.000 2.784 94 L HA 0.803 5.304 4.340 0.008 -0.156 0.241 94 L C -1.914 174.964 176.870 0.013 0.000 1.352 94 L CA -2.792 52.051 54.840 0.005 0.000 0.911 94 L CB -0.630 41.428 42.059 -0.003 0.000 1.227 94 L HN -0.196 8.033 8.230 -0.002 0.000 0.501 95 P HA -0.052 4.517 4.420 0.015 -0.141 0.225 95 P C -0.266 177.048 177.300 0.023 0.000 1.148 95 P CA 1.746 64.856 63.100 0.017 0.000 0.779 95 P CB 0.255 31.965 31.700 0.016 0.000 0.780 96 N N -5.708 113.009 118.700 0.028 0.000 2.351 96 N HA 0.042 4.804 4.740 0.036 0.000 0.254 96 N C -0.642 174.897 175.510 0.049 0.000 1.241 96 N CA -1.647 51.425 53.050 0.037 0.000 0.883 96 N CB -0.182 38.326 38.487 0.035 0.000 1.202 96 N HN -0.276 8.077 8.380 0.026 0.042 0.512 97 L N 2.486 123.737 121.223 0.046 0.000 2.559 97 L HA -0.110 4.410 4.340 0.067 -0.141 0.274 97 L C -0.000 176.921 176.870 0.085 0.000 1.205 97 L CA 0.880 55.756 54.840 0.061 0.000 0.907 97 L CB 0.500 42.584 42.059 0.041 0.000 1.153 97 L HN -0.495 7.693 8.230 0.035 0.064 0.490 98 T N 2.725 117.363 114.554 0.140 0.000 3.018 98 T HA 0.165 4.767 4.350 0.108 -0.187 0.246 98 T C 0.069 174.877 174.700 0.180 0.000 1.026 98 T CA -0.050 62.159 62.100 0.181 0.000 1.081 98 T CB 1.224 70.256 68.868 0.274 0.000 0.970 98 T HN 0.890 9.094 8.240 0.154 0.129 0.475 99 H N 2.584 121.692 119.070 0.065 0.000 2.609 99 H HA 0.743 5.537 4.556 0.083 -0.188 0.344 99 H C -2.462 172.900 175.328 0.056 0.000 1.040 99 H CA -0.125 55.967 56.048 0.073 0.000 1.216 99 H CB 3.334 33.148 29.762 0.085 0.000 1.529 99 H HN 0.265 8.732 8.280 0.312 0.000 0.519 100 L N 5.691 127.001 121.223 0.144 0.000 2.471 100 L HA 0.605 5.164 4.340 0.073 -0.176 0.263 100 L C -2.621 174.299 176.870 0.082 0.000 0.985 100 L CA -0.889 54.002 54.840 0.084 0.000 0.868 100 L CB 2.927 45.015 42.059 0.048 0.000 1.203 100 L HN 0.477 8.773 8.230 0.110 0.000 0.429 101 N N 7.101 125.855 118.700 0.089 0.000 2.426 101 N HA 0.306 5.114 4.740 0.114 0.000 0.257 101 N C -1.350 174.199 175.510 0.066 0.000 1.002 101 N CA -0.164 52.947 53.050 0.100 0.000 0.942 101 N CB 0.981 39.546 38.487 0.130 0.000 1.112 101 N HN 0.606 9.034 8.380 0.081 0.000 0.499 102 L N 3.749 125.012 121.223 0.066 0.000 3.289 102 L HA 0.299 4.656 4.340 0.029 0.000 0.291 102 L C -0.748 176.156 176.870 0.057 0.000 1.279 102 L CA -1.205 53.659 54.840 0.041 0.000 1.025 102 L CB 0.150 42.219 42.059 0.017 0.000 1.413 102 L HN 0.700 8.871 8.230 0.080 0.106 0.593 103 S N 0.282 116.041 115.700 0.100 0.000 2.573 103 S HA -0.246 4.398 4.470 0.132 -0.094 0.277 103 S C 1.410 176.057 174.600 0.078 0.000 1.346 103 S CA 1.965 60.243 58.200 0.130 0.000 1.034 103 S CB 0.444 63.768 63.200 0.206 0.000 0.879 103 S HN -0.794 7.585 8.310 0.115 0.000 0.528 104 G N 3.182 112.024 108.800 0.071 0.000 2.196 104 G HA2 -0.560 3.424 3.960 0.040 0.000 0.268 104 G HA3 -0.560 3.547 3.960 0.040 -0.123 0.268 104 G C -0.742 174.178 174.900 0.033 0.000 0.975 104 G CA 0.839 45.966 45.100 0.044 0.000 0.648 104 G HN 1.029 9.373 8.290 0.090 0.000 0.538 105 N N -0.846 117.873 118.700 0.032 0.000 2.326 105 N HA -0.094 4.890 4.740 0.032 -0.225 0.239 105 N C 0.122 175.655 175.510 0.038 0.000 1.301 105 N CA 0.384 53.453 53.050 0.030 0.000 0.909 105 N CB 0.896 39.394 38.487 0.019 0.000 1.156 105 N HN -0.698 7.604 8.380 0.035 0.099 0.462 106 K N -0.803 119.637 120.400 0.067 0.000 2.596 106 K HA 0.116 4.468 4.320 0.053 0.000 0.211 106 K C -0.846 175.810 176.600 0.094 0.000 1.046 106 K CA -1.909 54.431 56.287 0.089 0.000 1.202 106 K CB -0.967 31.619 32.500 0.144 0.000 0.925 106 K HN 0.108 8.305 8.250 0.076 0.097 0.486 107 L N -0.446 120.810 121.223 0.055 0.000 2.433 107 L HA -0.147 4.233 4.340 0.066 0.000 0.275 107 L C 0.303 177.182 176.870 0.014 0.000 1.128 107 L CA 0.700 55.563 54.840 0.038 0.000 0.875 107 L CB -0.649 41.416 42.059 0.011 0.000 1.171 107 L HN -0.236 7.903 8.230 0.037 0.114 0.463 108 K N 3.885 124.298 120.400 0.023 0.000 2.425 108 K HA 0.059 4.341 4.320 -0.018 0.027 0.201 108 K C -1.419 175.180 176.600 -0.002 0.000 1.128 108 K CA -0.175 56.114 56.287 0.002 0.000 1.000 108 K CB 1.621 34.126 32.500 0.010 0.000 0.961 108 K HN 0.553 8.833 8.250 0.049 0.000 0.555 109 D N -1.240 119.166 120.400 0.010 0.000 2.756 109 D HA 0.241 4.887 4.640 0.009 0.000 0.226 109 D C -0.419 175.890 176.300 0.015 0.000 1.186 109 D CA -0.632 53.376 54.000 0.013 0.000 0.845 109 D CB 3.784 44.596 40.800 0.020 0.000 1.610 109 D HN -0.693 7.689 8.370 0.020 0.000 0.465 110 I N 2.669 123.249 120.570 0.017 0.000 2.335 110 I HA -0.404 3.774 4.170 0.014 0.000 0.251 110 I C 1.679 177.804 176.117 0.013 0.000 1.129 110 I CA 2.602 63.911 61.300 0.016 0.000 1.402 110 I CB -0.490 37.520 38.000 0.018 0.000 1.069 110 I HN 0.555 8.777 8.210 0.019 0.000 0.424 111 S N -1.323 114.387 115.700 0.016 0.000 2.469 111 S HA -0.170 4.309 4.470 0.015 0.000 0.238 111 S C 1.315 175.927 174.600 0.020 0.000 0.998 111 S CA 2.483 60.694 58.200 0.017 0.000 0.957 111 S CB -0.406 62.806 63.200 0.020 0.000 0.764 111 S HN 0.189 8.499 8.310 0.017 0.010 0.514 112 T N -1.440 113.127 114.554 0.022 0.000 3.035 112 T HA -0.147 4.218 4.350 0.024 0.000 0.268 112 T C 0.811 175.514 174.700 0.005 0.000 1.109 112 T CA 2.350 64.462 62.100 0.020 0.000 1.119 112 T CB 0.419 69.304 68.868 0.028 0.000 0.900 112 T HN -0.335 7.756 8.240 0.022 0.161 0.503 113 L N -2.019 119.206 121.223 0.004 0.000 2.616 113 L HA 0.167 4.504 4.340 -0.005 0.000 0.229 113 L C 1.883 178.755 176.870 0.002 0.000 1.110 113 L CA 0.175 55.014 54.840 -0.002 0.000 0.884 113 L CB -0.020 42.035 42.059 -0.007 0.000 1.115 113 L HN -0.191 7.867 8.230 0.007 0.176 0.481 114 E N 1.859 122.062 120.200 0.006 0.000 2.070 114 E HA -0.229 4.126 4.350 0.009 0.000 0.197 114 E C -0.685 175.919 176.600 0.007 0.000 1.004 114 E CA 5.133 61.538 56.400 0.008 0.000 0.805 114 E CB -1.658 28.048 29.700 0.010 0.000 0.744 114 E HN -0.438 7.757 8.360 0.008 0.169 0.451 115 P HA -0.046 4.376 4.420 0.005 0.000 0.237 115 P C 0.696 177.998 177.300 0.003 0.000 1.178 115 P CA 1.509 64.611 63.100 0.003 0.000 0.766 115 P CB -0.399 31.300 31.700 -0.002 0.000 0.876 116 L N -1.519 119.706 121.223 0.004 0.000 2.456 116 L HA -0.222 4.122 4.340 0.008 0.000 0.224 116 L C 1.910 178.789 176.870 0.015 0.000 1.148 116 L CA 1.468 56.313 54.840 0.009 0.000 0.825 116 L CB -1.135 40.929 42.059 0.008 0.000 0.937 116 L HN -0.252 7.810 8.230 0.003 0.170 0.450 117 K N -0.965 119.444 120.400 0.014 0.000 2.152 117 K HA -0.334 3.999 4.320 0.021 0.000 0.206 117 K C 1.315 177.924 176.600 0.015 0.000 1.048 117 K CA 2.847 59.144 56.287 0.017 0.000 0.933 117 K CB -0.440 32.069 32.500 0.014 0.000 0.721 117 K HN -0.368 7.746 8.250 0.012 0.143 0.447 118 K N -3.165 117.243 120.400 0.013 0.000 2.097 118 K HA -0.215 4.112 4.320 0.011 0.000 0.206 118 K C 1.055 177.663 176.600 0.014 0.000 1.049 118 K CA 1.426 57.720 56.287 0.012 0.000 0.933 118 K CB 0.062 32.568 32.500 0.009 0.000 0.717 118 K HN -0.700 7.529 8.250 0.011 0.028 0.442 119 L N -0.068 121.165 121.223 0.017 0.000 2.401 119 L HA 0.009 4.362 4.340 0.020 0.000 0.283 119 L C 0.715 177.600 176.870 0.025 0.000 1.151 119 L CA -0.599 54.254 54.840 0.021 0.000 0.942 119 L CB -1.427 40.645 42.059 0.023 0.000 1.283 119 L HN -0.675 7.546 8.230 0.016 0.018 0.442 120 E N 2.925 123.139 120.200 0.023 0.000 2.472 120 E HA -0.270 4.093 4.350 0.023 0.000 0.200 120 E C -0.255 176.362 176.600 0.028 0.000 1.046 120 E CA 2.373 58.787 56.400 0.023 0.000 0.871 120 E CB -0.322 29.390 29.700 0.019 0.000 0.806 120 E HN 0.017 8.389 8.360 0.020 0.000 0.533 121 C N -3.298 116.022 119.300 0.034 0.000 2.735 121 C HA 0.110 4.595 4.460 0.042 0.000 0.271 121 C C -0.180 174.841 174.990 0.051 0.000 1.281 121 C CA -0.246 58.798 59.018 0.044 0.000 1.719 121 C CB 0.402 28.170 27.740 0.047 0.000 2.024 121 C HN -0.222 7.938 8.230 0.032 0.089 0.566 122 L N 2.873 124.123 121.223 0.045 0.000 2.562 122 L HA -0.221 4.257 4.340 0.050 -0.108 0.271 122 L C -1.198 175.696 176.870 0.039 0.000 1.167 122 L CA 0.889 55.754 54.840 0.043 0.000 0.917 122 L CB -0.189 41.893 42.059 0.039 0.000 1.187 122 L HN -0.581 7.672 8.230 0.039 0.000 0.482 123 K N 8.020 128.428 120.400 0.014 0.000 2.387 123 K HA 0.199 4.549 4.320 0.051 0.000 0.197 123 K C -0.491 176.111 176.600 0.003 0.000 1.127 123 K CA -0.149 56.146 56.287 0.012 0.000 0.950 123 K CB 2.772 35.280 32.500 0.013 0.000 1.017 123 K HN 0.800 8.920 8.250 -0.000 0.129 0.519 124 S N -2.128 113.484 115.700 -0.146 0.000 2.541 124 S HA 0.425 5.130 4.470 0.109 -0.169 0.280 124 S C -2.572 172.016 174.600 -0.020 0.000 1.112 124 S CA -1.327 56.811 58.200 -0.104 0.000 0.925 124 S CB 1.984 64.912 63.200 -0.453 0.000 1.067 124 S HN 0.108 8.292 8.310 -0.210 0.000 0.479 125 L N 5.039 126.295 121.223 0.055 0.000 2.455 125 L HA 0.836 5.434 4.340 0.050 -0.228 0.264 125 L C -2.775 174.128 176.870 0.055 0.000 0.968 125 L CA -0.753 54.113 54.840 0.043 0.000 0.827 125 L CB 4.719 46.781 42.059 0.006 0.000 1.317 125 L HN 0.051 8.345 8.230 0.107 0.000 0.407 126 D N 4.898 125.340 120.400 0.071 0.000 2.498 126 D HA 0.676 5.456 4.640 -0.006 -0.143 0.247 126 D C -0.892 175.432 176.300 0.040 0.000 1.070 126 D CA -0.297 53.753 54.000 0.084 0.000 0.842 126 D CB 3.693 44.650 40.800 0.261 0.000 1.361 126 D HN -0.131 8.282 8.370 0.071 0.000 0.484 127 L N 0.716 121.903 121.223 -0.060 0.000 3.439 127 L HA 0.294 4.637 4.340 0.005 0.000 0.313 127 L C -1.427 175.404 176.870 -0.066 0.000 1.292 127 L CA -1.122 53.685 54.840 -0.056 0.000 1.020 127 L CB 1.071 43.079 42.059 -0.086 0.000 1.424 127 L HN 0.987 9.517 8.230 -0.227 -0.436 0.612 128 F N 0.877 120.823 119.950 -0.006 0.000 2.629 128 F HA -0.259 4.248 4.527 -0.033 0.000 0.377 128 F C 1.023 176.800 175.800 -0.038 0.000 1.101 128 F CA 2.425 60.413 58.000 -0.020 0.000 1.301 128 F CB 0.189 39.190 39.000 0.003 0.000 1.062 128 F HN -0.968 7.459 8.300 0.211 0.000 0.583 129 N N -0.843 117.932 118.700 0.125 0.000 2.714 129 N HA -0.423 4.322 4.740 0.009 0.000 0.250 129 N C -1.028 174.480 175.510 -0.004 0.000 1.117 129 N CA 1.311 54.387 53.050 0.042 0.000 0.719 129 N CB -0.774 37.749 38.487 0.061 0.000 1.081 129 N HN 0.730 9.184 8.380 0.125 0.000 0.557 130 C N -1.254 118.019 119.300 -0.045 0.000 2.405 130 C HA 0.221 4.799 4.460 -0.025 -0.134 0.365 130 C C 0.844 175.773 174.990 -0.100 0.000 1.233 130 C CA -0.534 58.449 59.018 -0.058 0.000 2.230 130 C CB 2.341 30.047 27.740 -0.056 0.000 2.443 130 C HN -0.406 7.743 8.230 -0.072 0.038 0.556 131 E N 4.899 125.058 120.200 -0.068 0.000 2.204 131 E HA -0.296 4.004 4.350 -0.083 0.000 0.195 131 E C 2.048 178.586 176.600 -0.104 0.000 0.990 131 E CA 3.178 59.533 56.400 -0.075 0.000 0.821 131 E CB -0.289 29.388 29.700 -0.039 0.000 0.750 131 E HN 0.642 8.979 8.360 -0.037 0.000 0.477 132 V N 0.336 120.190 119.914 -0.100 0.000 2.688 132 V HA -0.237 3.973 4.120 -0.063 -0.127 0.256 132 V C 1.296 177.245 176.094 -0.241 0.000 1.084 132 V CA 3.038 65.276 62.300 -0.103 0.000 1.103 132 V CB -0.414 31.378 31.823 -0.053 0.000 0.688 132 V HN 0.100 8.136 8.190 -0.075 0.109 0.480 133 T N -4.472 109.812 114.554 -0.451 0.000 3.148 133 T HA -0.137 3.027 4.350 -1.977 0.000 0.253 133 T C 0.589 174.864 174.700 -0.709 0.000 1.134 133 T CA 1.754 63.213 62.100 -1.068 0.000 1.051 133 T CB 0.019 68.302 68.868 -0.975 0.000 0.959 133 T HN -0.126 7.758 8.240 -0.317 0.165 0.525 134 N N 0.016 118.527 118.700 -0.315 0.000 2.412 134 N HA -0.055 4.595 4.740 -0.149 0.000 0.184 134 N C 0.469 175.941 175.510 -0.063 0.000 1.101 134 N CA 0.420 53.378 53.050 -0.153 0.000 0.881 134 N CB 0.054 38.481 38.487 -0.101 0.000 0.969 134 N HN -0.439 7.604 8.380 -0.256 0.183 0.459 135 L N 0.784 121.983 121.223 -0.040 0.000 2.467 135 L HA -0.121 4.231 4.340 0.020 0.000 0.270 135 L C 0.064 176.996 176.870 0.104 0.000 1.205 135 L CA 0.431 55.296 54.840 0.041 0.000 0.828 135 L CB 0.200 42.296 42.059 0.062 0.000 1.101 135 L HN -0.907 7.206 8.230 -0.107 0.053 0.479 136 N N 1.457 120.199 118.700 0.071 0.000 2.468 136 N HA -0.119 4.663 4.740 0.071 0.000 0.265 136 N C 0.207 175.758 175.510 0.068 0.000 1.199 136 N CA 0.973 54.062 53.050 0.065 0.000 0.928 136 N CB -0.205 38.303 38.487 0.035 0.000 1.059 136 N HN 0.310 8.718 8.380 0.047 0.000 0.467 137 D N -1.309 119.123 120.400 0.052 0.000 2.811 137 D HA -0.362 4.248 4.640 -0.050 0.000 0.231 137 D C 0.485 176.738 176.300 -0.079 0.000 1.157 137 D CA 1.271 55.260 54.000 -0.019 0.000 0.716 137 D CB -1.446 39.342 40.800 -0.020 0.000 1.077 137 D HN 0.514 8.919 8.370 0.059 0.000 0.428 138 Y N -2.429 117.843 120.300 -0.047 0.000 2.151 138 Y HA -0.554 3.961 4.550 -0.057 0.000 0.284 138 Y C 0.586 176.423 175.900 -0.106 0.000 1.166 138 Y CA 2.395 60.453 58.100 -0.070 0.000 1.163 138 Y CB -0.867 37.545 38.460 -0.080 0.000 0.974 138 Y HN -0.830 7.570 8.280 0.255 0.033 0.511 139 R N -0.730 119.016 120.500 -1.257 0.000 2.081 139 R HA -0.395 3.373 4.340 -0.955 0.000 0.235 139 R C 2.224 178.262 176.300 -0.437 0.000 1.131 139 R CA 3.308 58.823 56.100 -0.974 0.000 0.960 139 R CB -0.591 29.136 30.300 -0.955 0.000 0.856 139 R HN 0.113 7.306 8.270 -1.794 0.000 0.436 140 E N -1.273 118.798 120.200 -0.214 0.000 2.107 140 E HA -0.200 4.247 4.350 0.162 0.000 0.191 140 E C 2.442 179.033 176.600 -0.015 0.000 0.982 140 E CA 2.509 58.904 56.400 -0.008 0.000 0.809 140 E CB -0.592 29.101 29.700 -0.011 0.000 0.756 140 E HN -0.535 7.657 8.360 -0.281 0.000 0.459 141 S N 0.127 115.788 115.700 -0.065 0.000 2.447 141 S HA -0.217 4.251 4.470 -0.003 0.000 0.233 141 S C 2.293 176.873 174.600 -0.033 0.000 1.006 141 S CA 3.088 61.272 58.200 -0.025 0.000 0.957 141 S CB -0.201 62.998 63.200 -0.003 0.000 0.773 141 S HN -0.325 7.837 8.310 -0.108 0.083 0.507 142 V N 1.580 121.430 119.914 -0.107 0.000 2.446 142 V HA -0.272 3.808 4.120 -0.067 0.000 0.244 142 V C 1.234 177.289 176.094 -0.065 0.000 1.039 142 V CA 3.109 65.327 62.300 -0.137 0.000 1.045 142 V CB -0.349 31.310 31.823 -0.274 0.000 0.681 142 V HN -0.245 7.813 8.190 -0.182 0.023 0.459 143 F N -1.062 118.854 119.950 -0.056 0.000 2.234 143 F HA -0.184 4.315 4.527 -0.047 0.000 0.299 143 F C 1.890 177.664 175.800 -0.043 0.000 1.087 143 F CA 2.258 60.226 58.000 -0.055 0.000 1.340 143 F CB -0.754 38.201 39.000 -0.075 0.000 1.031 143 F HN -0.599 7.629 8.300 -0.120 0.000 0.500 144 K N -1.096 119.392 120.400 0.146 0.000 2.211 144 K HA -0.268 4.089 4.320 0.062 0.000 0.203 144 K C 1.271 177.901 176.600 0.050 0.000 1.050 144 K CA 2.910 59.239 56.287 0.071 0.000 0.945 144 K CB -0.352 32.173 32.500 0.043 0.000 0.732 144 K HN 0.116 8.447 8.250 0.136 0.000 0.451 145 L N -1.489 119.761 121.223 0.046 0.000 2.072 145 L HA -0.156 4.199 4.340 0.025 0.000 0.205 145 L C -0.509 176.385 176.870 0.039 0.000 1.079 145 L CA 2.179 57.037 54.840 0.031 0.000 0.752 145 L CB 1.395 43.465 42.059 0.017 0.000 0.906 145 L HN -0.682 7.467 8.230 0.048 0.109 0.436 146 L N -4.263 116.997 121.223 0.062 0.000 2.506 146 L HA 0.565 4.990 4.340 0.048 -0.057 0.247 146 L C -1.558 175.369 176.870 0.094 0.000 1.141 146 L CA -3.158 51.723 54.840 0.069 0.000 0.973 146 L CB -0.595 41.502 42.059 0.064 0.000 1.319 146 L HN -0.367 7.910 8.230 0.079 0.000 0.455 147 P HA 0.020 4.576 4.420 0.037 -0.114 0.230 147 P C 1.237 178.546 177.300 0.015 0.000 1.158 147 P CA 1.454 64.573 63.100 0.032 0.000 0.769 147 P CB 0.284 31.991 31.700 0.012 0.000 0.807 148 Q N -2.362 117.456 119.800 0.029 0.000 2.389 148 Q HA -0.125 4.218 4.340 0.004 0.000 0.204 148 Q C -0.135 175.886 176.000 0.035 0.000 0.944 148 Q CA 0.815 56.632 55.803 0.022 0.000 0.908 148 Q CB -0.859 27.894 28.738 0.025 0.000 1.002 148 Q HN 0.344 8.585 8.270 0.039 0.052 0.493 149 L N 1.669 122.941 121.223 0.081 0.000 2.410 149 L HA 0.049 4.628 4.340 0.102 -0.177 0.273 149 L C -0.445 176.480 176.870 0.092 0.000 1.152 149 L CA 0.341 55.264 54.840 0.139 0.000 0.855 149 L CB 0.900 43.104 42.059 0.242 0.000 1.129 149 L HN -0.487 7.652 8.230 0.101 0.151 0.463 150 T N 8.302 122.894 114.554 0.065 0.000 3.038 150 T HA 0.053 4.247 4.350 -0.261 0.000 0.244 150 T C -0.879 173.679 174.700 -0.237 0.000 1.016 150 T CA 2.158 64.181 62.100 -0.128 0.000 1.098 150 T CB 1.249 70.072 68.868 -0.076 0.000 0.954 150 T HN 0.339 8.530 8.240 0.106 0.113 0.469 151 Y N -0.404 120.002 120.300 0.177 0.000 2.409 151 Y HA 0.474 5.350 4.550 0.267 -0.165 0.343 151 Y C -1.832 174.191 175.900 0.205 0.000 0.973 151 Y CA -0.561 57.662 58.100 0.205 0.000 1.064 151 Y CB 3.798 42.307 38.460 0.081 0.000 1.207 151 Y HN -0.023 8.424 8.280 0.278 0.000 0.452 152 L N 2.334 123.747 121.223 0.318 0.000 2.476 152 L HA 0.587 5.146 4.340 -0.000 -0.220 0.269 152 L C -1.248 175.645 176.870 0.040 0.000 0.965 152 L CA -0.648 54.201 54.840 0.016 0.000 0.845 152 L CB 3.565 45.347 42.059 -0.462 0.000 1.259 152 L HN 1.041 9.526 8.230 0.426 0.000 0.403 153 D N 6.773 127.136 120.400 -0.062 0.000 2.699 153 D HA -0.321 4.249 4.640 -0.365 -0.149 0.239 153 D C 0.223 176.674 176.300 0.251 0.000 1.136 153 D CA 1.590 55.426 54.000 -0.274 0.000 0.668 153 D CB -1.623 38.698 40.800 -0.798 0.000 1.060 153 D HN 0.738 9.084 8.370 -0.041 0.000 0.429 154 G N -7.648 101.390 108.800 0.397 0.000 2.220 154 G HA2 -0.495 3.645 3.960 0.301 0.000 0.269 154 G HA3 -0.495 3.765 3.960 0.501 0.000 0.269 154 G C -1.193 174.051 174.900 0.573 0.000 0.977 154 G CA 0.612 45.985 45.100 0.454 0.000 0.634 154 G HN 0.035 8.612 8.290 0.315 -0.099 0.539 155 Y N -0.316 120.181 120.300 0.329 0.000 2.496 155 Y HA 0.563 5.457 4.550 0.318 -0.153 0.331 155 Y C -1.167 174.888 175.900 0.259 0.000 1.140 155 Y CA -2.006 56.270 58.100 0.294 0.000 1.166 155 Y CB 2.183 40.745 38.460 0.169 0.000 1.249 155 Y HN -0.836 7.695 8.280 0.603 0.111 0.479 156 D N -0.407 120.035 120.400 0.070 0.000 2.506 156 D HA 0.561 4.963 4.640 -0.668 -0.162 0.272 156 D C 2.219 178.403 176.300 -0.193 0.000 1.214 156 D CA -2.207 51.559 54.000 -0.389 0.000 1.067 156 D CB 1.379 41.769 40.800 -0.683 0.000 1.117 156 D HN 0.589 8.886 8.370 0.057 0.107 0.578 157 R N -2.361 117.830 120.500 -0.514 0.000 2.249 157 R HA -0.211 3.394 4.340 -1.224 0.000 0.230 157 R C 0.849 176.943 176.300 -0.342 0.000 1.121 157 R CA 1.901 57.568 56.100 -0.722 0.000 0.997 157 R CB -0.336 29.528 30.300 -0.727 0.000 0.867 157 R HN -0.061 7.848 8.270 -0.601 0.000 0.465 158 E N -2.700 117.375 120.200 -0.207 0.000 2.463 158 E HA 0.067 4.356 4.350 -0.103 0.000 0.193 158 E C -0.754 175.838 176.600 -0.014 0.000 1.041 158 E CA -1.270 55.067 56.400 -0.105 0.000 0.879 158 E CB -0.694 28.945 29.700 -0.101 0.000 0.997 158 E HN -0.727 7.683 8.360 -0.228 -0.187 0.478 159 D N -2.025 118.407 120.400 0.053 0.000 2.746 159 D HA -0.434 4.400 4.640 0.324 0.000 0.236 159 D C -1.895 174.557 176.300 0.252 0.000 1.129 159 D CA 1.792 55.919 54.000 0.212 0.000 0.691 159 D CB -1.126 39.767 40.800 0.155 0.000 1.077 159 D HN -0.270 7.963 8.370 0.017 0.148 0.432 160 Q N -2.828 117.002 119.800 0.050 0.000 2.342 160 Q HA 0.294 4.536 4.340 -0.163 0.000 0.267 160 Q C -0.852 174.850 176.000 -0.496 0.000 1.038 160 Q CA -1.830 53.871 55.803 -0.170 0.000 0.832 160 Q CB 3.330 32.014 28.738 -0.090 0.000 1.323 160 Q HN -0.068 8.597 8.270 0.013 -0.387 0.448 161 E N 3.684 123.348 120.200 -0.892 0.000 2.398 161 E HA -0.128 3.651 4.350 -1.162 -0.125 0.263 161 E C 0.092 176.586 176.600 -0.176 0.000 1.046 161 E CA 0.295 56.194 56.400 -0.835 0.000 0.908 161 E CB 0.925 30.230 29.700 -0.659 0.000 0.963 161 E HN 0.451 8.369 8.360 -0.737 0.000 0.431 162 A N 6.513 129.329 122.820 -0.007 0.000 2.466 162 A HA -0.012 4.398 4.320 0.150 0.000 0.238 162 A C -1.660 175.898 177.584 -0.044 0.000 1.074 162 A CA -1.042 50.988 52.037 -0.012 0.000 0.774 162 A CB -0.649 18.190 19.000 -0.268 0.000 1.015 162 A HN 0.099 8.246 8.150 -0.004 0.000 0.498 163 P HA 0.091 4.500 4.420 -0.019 0.000 0.274 163 P C -0.467 176.810 177.300 -0.038 0.000 1.231 163 P CA -0.526 62.558 63.100 -0.026 0.000 0.790 163 P CB 0.874 32.569 31.700 -0.008 0.000 0.951 164 D N 0.741 121.126 120.400 -0.025 0.000 2.234 164 D HA -0.100 4.523 4.640 -0.027 0.000 0.205 164 D C 0.521 176.805 176.300 -0.027 0.000 0.962 164 D CA 1.702 55.688 54.000 -0.024 0.000 0.855 164 D CB 0.113 40.904 40.800 -0.016 0.000 0.951 164 D HN 0.206 8.564 8.370 -0.019 0.000 0.500 165 S N -0.551 115.135 115.700 -0.023 0.000 2.501 165 S HA 0.017 4.473 4.470 -0.023 0.000 0.220 165 S C -0.281 174.305 174.600 -0.023 0.000 0.997 165 S CA 0.483 58.671 58.200 -0.021 0.000 0.919 165 S CB 0.603 63.795 63.200 -0.014 0.000 0.778 165 S HN 0.108 8.407 8.310 -0.019 0.000 0.523 166 D N -0.885 119.500 120.400 -0.026 0.000 3.849 166 D HA 0.034 4.660 4.640 -0.023 0.000 0.211 166 D C -0.921 175.357 176.300 -0.037 0.000 1.481 166 D CA -0.425 53.561 54.000 -0.022 0.000 1.143 166 D CB 1.450 42.247 40.800 -0.004 0.000 1.306 166 D HN -0.784 7.523 8.370 -0.030 0.045 0.569 167 A N -1.089 121.710 122.820 -0.035 0.000 2.790 167 A HA -0.219 4.075 4.320 -0.044 0.000 0.277 167 A C 0.073 177.698 177.584 0.070 0.000 1.435 167 A CA 1.000 53.005 52.037 -0.053 0.000 0.877 167 A CB -0.830 18.040 19.000 -0.217 0.000 1.007 167 A HN 0.152 8.292 8.150 -0.016 0.000 0.613 168 E N 0.000 120.198 120.200 -0.003 0.000 2.725 168 E HA 0.000 4.233 4.350 -0.195 0.000 0.291 168 E CA 0.000 56.315 56.400 -0.142 0.000 0.976 168 E CB 0.000 29.631 29.700 -0.116 0.000 0.812 168 E HN 0.000 8.300 8.360 -0.007 0.056 0.440