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 2k4w_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASEKVGMNLV TAQGVGQSIG TVVIDETEGG LKFTPHLKAL PPGEHGFHIH DATA SEQUENCE ANGScQPAIK DGQAVAAEAA GGHLDPQNTG KHEGPEGQGH LGDLPVLVVN DATA SEQUENCE NDGIATEPVT APRLKSLDEV KDKALMIHVG GDNMSDQPKP LGGGGTRYAc DATA SEQUENCE GVIK 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 0.019 0.000 0.244 1 A C 0.000 177.603 177.584 0.031 0.000 1.274 1 A CA 0.000 52.052 52.037 0.024 0.000 0.836 1 A CB 0.000 19.015 19.000 0.024 0.000 0.831 2 S N -0.434 115.283 115.700 0.028 0.000 2.556 2 S HA 0.885 5.543 4.470 0.044 -0.162 0.271 2 S C -1.341 173.278 174.600 0.030 0.000 1.135 2 S CA -0.482 57.737 58.200 0.031 0.000 0.858 2 S CB 4.001 67.211 63.200 0.016 0.000 1.114 2 S HN 0.130 8.454 8.310 0.023 0.000 0.468 3 E N 1.791 122.015 120.200 0.039 0.000 2.304 3 E HA 0.295 4.660 4.350 0.025 0.000 0.277 3 E C -2.287 174.333 176.600 0.033 0.000 0.898 3 E CA -1.334 55.088 56.400 0.038 0.000 0.764 3 E CB 3.370 33.103 29.700 0.054 0.000 1.216 3 E HN 0.707 8.988 8.360 0.048 0.107 0.419 4 K N 5.642 126.051 120.400 0.014 0.000 2.231 4 K HA 0.116 4.423 4.320 -0.021 0.000 0.275 4 K C -0.750 175.863 176.600 0.021 0.000 1.105 4 K CA -0.671 55.614 56.287 -0.003 0.000 0.931 4 K CB -0.854 31.631 32.500 -0.024 0.000 1.296 4 K HN 0.306 8.565 8.250 0.014 0.000 0.446 5 V N 5.902 125.837 119.914 0.035 0.000 2.368 5 V HA 0.031 4.185 4.120 0.057 0.000 0.266 5 V C -0.168 175.951 176.094 0.042 0.000 1.045 5 V CA -0.392 61.943 62.300 0.059 0.000 0.899 5 V CB 0.497 32.389 31.823 0.116 0.000 1.006 5 V HN 0.575 8.778 8.190 0.021 0.000 0.470 6 G N 7.352 116.173 108.800 0.034 0.000 2.396 6 G HA2 0.194 4.168 3.960 0.023 0.000 0.292 6 G HA3 0.194 4.163 3.960 0.015 0.000 0.292 6 G C -1.523 173.382 174.900 0.007 0.000 1.106 6 G CA -0.453 44.659 45.100 0.020 0.000 1.055 6 G HN 0.168 8.479 8.290 0.035 0.000 0.424 7 M N 5.447 125.040 119.600 -0.012 0.000 2.209 7 M HA 0.119 4.752 4.480 -0.013 -0.161 0.355 7 M C -0.680 175.577 176.300 -0.072 0.000 1.171 7 M CA 0.050 55.333 55.300 -0.030 0.000 1.069 7 M CB 1.260 33.844 32.600 -0.026 0.000 1.622 7 M HN -0.568 7.711 8.290 -0.018 0.000 0.459 8 N N 2.843 121.492 118.700 -0.084 0.000 2.443 8 N HA 0.481 5.238 4.740 -0.128 -0.093 0.293 8 N C -0.729 174.667 175.510 -0.190 0.000 1.159 8 N CA -0.840 52.137 53.050 -0.121 0.000 0.904 8 N CB 2.697 41.128 38.487 -0.092 0.000 1.214 8 N HN 0.521 8.861 8.380 -0.067 0.000 0.513 9 L N -0.150 120.914 121.223 -0.264 0.000 2.461 9 L HA 0.200 4.367 4.340 -0.570 -0.170 0.272 9 L C -0.602 176.104 176.870 -0.274 0.000 1.197 9 L CA 1.240 55.831 54.840 -0.416 0.000 0.836 9 L CB 0.043 41.817 42.059 -0.476 0.000 1.105 9 L HN 0.819 8.812 8.230 -0.219 0.106 0.477 10 V N -5.273 114.479 119.914 -0.271 0.000 2.888 10 V HA 0.852 5.092 4.120 -0.127 -0.196 0.309 10 V C -1.277 174.750 176.094 -0.113 0.000 1.114 10 V CA -1.812 60.395 62.300 -0.155 0.000 0.940 10 V CB 3.564 35.312 31.823 -0.126 0.000 1.021 10 V HN 0.480 8.444 8.190 -0.376 0.000 0.426 11 T N 3.879 118.393 114.554 -0.068 0.000 4.481 11 T HA 0.224 4.560 4.350 -0.023 0.000 0.211 11 T C 0.015 174.702 174.700 -0.022 0.000 0.923 11 T CA -0.660 61.421 62.100 -0.031 0.000 1.441 11 T CB -0.119 68.743 68.868 -0.011 0.000 0.771 11 T HN -0.238 7.963 8.240 -0.066 0.000 0.586 12 A N 3.690 126.495 122.820 -0.023 0.000 4.152 12 A HA -0.337 4.200 4.320 -0.014 -0.225 0.256 12 A C -0.890 176.686 177.584 -0.015 0.000 0.844 12 A CA 2.219 54.247 52.037 -0.015 0.000 1.324 12 A CB -1.919 17.077 19.000 -0.007 0.000 1.032 12 A HN 0.362 8.395 8.150 -0.032 0.098 0.773 13 Q N -1.978 117.811 119.800 -0.019 0.000 2.398 13 Q HA -0.076 4.256 4.340 -0.014 0.000 0.204 13 Q C 1.019 177.005 176.000 -0.023 0.000 0.932 13 Q CA 0.210 56.002 55.803 -0.019 0.000 0.916 13 Q CB 0.888 29.615 28.738 -0.018 0.000 1.024 13 Q HN -0.168 7.963 8.270 -0.022 0.125 0.504 14 G N 0.129 108.910 108.800 -0.031 0.000 2.418 14 G HA2 -0.295 3.642 3.960 -0.038 0.000 0.206 14 G HA3 -0.295 3.647 3.960 -0.029 0.000 0.206 14 G C -1.750 173.120 174.900 -0.050 0.000 1.202 14 G CA -0.664 44.414 45.100 -0.036 0.000 1.061 14 G HN -0.477 7.758 8.290 -0.035 0.034 0.563 15 V N 2.572 122.457 119.914 -0.047 0.000 2.493 15 V HA -0.249 3.827 4.120 -0.072 0.000 0.292 15 V C 1.144 177.203 176.094 -0.060 0.000 1.016 15 V CA 2.454 64.721 62.300 -0.057 0.000 1.097 15 V CB -0.751 31.046 31.823 -0.043 0.000 0.947 15 V HN 0.054 8.222 8.190 -0.037 0.000 0.479 16 G N 8.591 117.342 108.800 -0.081 0.000 3.022 16 G HA2 0.193 4.116 3.960 -0.061 0.000 0.157 16 G HA3 0.193 4.092 3.960 -0.101 0.000 0.157 16 G C -2.180 172.675 174.900 -0.076 0.000 1.468 16 G CA -0.210 44.842 45.100 -0.080 0.000 1.058 16 G HN 0.455 8.683 8.290 -0.103 0.000 0.581 17 Q N -1.313 118.437 119.800 -0.083 0.000 2.185 17 Q HA 0.190 4.494 4.340 -0.060 0.000 0.225 17 Q C -1.261 174.681 176.000 -0.098 0.000 0.983 17 Q CA -0.679 55.079 55.803 -0.075 0.000 0.950 17 Q CB 2.362 31.064 28.738 -0.060 0.000 1.176 17 Q HN 0.078 8.288 8.270 -0.099 0.000 0.510 18 S N -1.002 114.649 115.700 -0.083 0.000 2.638 18 S HA 0.203 4.599 4.470 -0.123 0.000 0.298 18 S C -0.568 173.976 174.600 -0.094 0.000 1.111 18 S CA -1.130 57.012 58.200 -0.096 0.000 1.027 18 S CB 0.896 64.051 63.200 -0.076 0.000 1.064 18 S HN 0.111 8.382 8.310 -0.065 0.000 0.525 19 I N -3.692 116.808 120.570 -0.116 0.000 4.541 19 I HA 0.538 4.649 4.170 -0.099 0.000 0.337 19 I C -1.549 174.451 176.117 -0.196 0.000 1.338 19 I CA -1.853 59.376 61.300 -0.118 0.000 1.244 19 I CB 1.624 39.576 38.000 -0.080 0.000 1.417 19 I HN 0.424 8.556 8.210 -0.131 0.000 0.501 20 G N -0.605 108.048 108.800 -0.246 0.000 2.473 20 G HA2 0.126 3.611 3.960 -0.793 0.000 0.298 20 G HA3 0.126 3.815 3.960 -0.452 0.000 0.298 20 G C -2.317 172.434 174.900 -0.248 0.000 1.575 20 G CA 0.879 45.705 45.100 -0.456 0.000 0.846 20 G HN -0.729 7.455 8.290 -0.176 0.000 0.585 21 T N -0.596 113.895 114.554 -0.106 0.000 2.814 21 T HA 0.255 4.690 4.350 0.012 -0.079 0.284 21 T C -0.838 173.882 174.700 0.033 0.000 0.998 21 T CA -1.961 60.194 62.100 0.091 0.000 0.935 21 T CB 2.055 71.049 68.868 0.211 0.000 1.167 21 T HN 0.359 8.410 8.240 -0.316 0.000 0.545 22 V N -2.032 117.834 119.914 -0.080 0.000 2.588 22 V HA 0.225 4.300 4.120 -0.243 -0.101 0.304 22 V C -1.683 174.266 176.094 -0.242 0.000 1.042 22 V CA -1.208 60.901 62.300 -0.319 0.000 0.877 22 V CB 3.144 34.439 31.823 -0.881 0.000 0.996 22 V HN 0.391 8.558 8.190 -0.039 0.000 0.425 23 V N 7.255 127.021 119.914 -0.248 0.000 2.488 23 V HA 0.130 4.314 4.120 -0.082 -0.113 0.277 23 V C -1.638 174.405 176.094 -0.085 0.000 1.046 23 V CA -0.745 61.471 62.300 -0.140 0.000 0.986 23 V CB 1.342 33.087 31.823 -0.131 0.000 0.989 23 V HN 0.299 8.315 8.190 -0.291 0.000 0.475 24 I N 9.597 130.197 120.570 0.049 0.000 2.359 24 I HA 0.544 5.066 4.170 0.251 -0.201 0.294 24 I C -1.870 174.312 176.117 0.108 0.000 0.987 24 I CA -1.140 60.264 61.300 0.174 0.000 1.225 24 I CB 1.439 39.595 38.000 0.259 0.000 1.366 24 I HN 1.006 9.133 8.210 0.040 0.106 0.466 25 D N 7.112 127.580 120.400 0.113 0.000 2.575 25 D HA 0.593 5.440 4.640 0.061 -0.171 0.250 25 D C -1.299 175.051 176.300 0.082 0.000 1.279 25 D CA -1.551 52.493 54.000 0.075 0.000 0.925 25 D CB 3.431 44.259 40.800 0.048 0.000 1.261 25 D HN 0.712 9.173 8.370 0.152 0.000 0.567 26 E N 7.186 127.427 120.200 0.070 0.000 2.354 26 E HA 0.228 4.768 4.350 0.075 -0.145 0.269 26 E C -0.578 176.051 176.600 0.049 0.000 1.036 26 E CA -1.059 55.379 56.400 0.063 0.000 0.876 26 E CB 0.748 30.481 29.700 0.054 0.000 1.009 26 E HN 0.480 8.876 8.360 0.060 0.000 0.416 27 T N 1.256 115.838 114.554 0.046 0.000 2.754 27 T HA 0.152 4.520 4.350 0.031 0.000 0.296 27 T C 0.225 174.943 174.700 0.030 0.000 1.205 27 T CA -2.070 60.051 62.100 0.036 0.000 1.009 27 T CB 2.055 70.945 68.868 0.037 0.000 1.368 27 T HN 0.125 8.278 8.240 0.051 0.118 0.509 28 E N 1.597 121.812 120.200 0.024 0.000 2.418 28 E HA -0.135 4.226 4.350 0.018 0.000 0.197 28 E C 0.813 177.425 176.600 0.019 0.000 1.026 28 E CA 1.772 58.184 56.400 0.019 0.000 0.862 28 E CB -0.058 29.651 29.700 0.016 0.000 0.799 28 E HN 0.366 8.740 8.360 0.023 0.000 0.518 29 G N -2.270 106.544 108.800 0.025 0.000 3.284 29 G HA2 0.098 4.070 3.960 0.020 0.000 0.236 29 G HA3 0.098 4.075 3.960 0.028 0.000 0.236 29 G C -1.013 173.907 174.900 0.033 0.000 1.158 29 G CA -0.939 44.177 45.100 0.026 0.000 0.774 29 G HN -0.175 8.082 8.290 0.028 0.049 0.545 30 G N -0.367 108.454 108.800 0.035 0.000 2.545 30 G HA2 -0.306 3.732 3.960 0.035 0.000 0.216 30 G HA3 -0.306 3.864 3.960 0.035 -0.189 0.216 30 G C -1.079 173.860 174.900 0.065 0.000 1.314 30 G CA -0.632 44.492 45.100 0.041 0.000 0.906 30 G HN -0.418 7.684 8.290 0.031 0.207 0.563 31 L N 2.034 123.304 121.223 0.080 0.000 2.515 31 L HA -0.161 4.254 4.340 0.126 0.000 0.281 31 L C -0.125 176.853 176.870 0.180 0.000 1.131 31 L CA -0.286 54.632 54.840 0.130 0.000 0.905 31 L CB -1.217 40.925 42.059 0.139 0.000 1.246 31 L HN -0.213 8.052 8.230 0.058 0.000 0.463 32 K N 5.502 126.002 120.400 0.167 0.000 2.378 32 K HA -0.005 4.571 4.320 0.181 -0.147 0.288 32 K C -1.286 175.478 176.600 0.274 0.000 1.057 32 K CA 0.184 56.580 56.287 0.181 0.000 0.971 32 K CB 0.716 33.282 32.500 0.110 0.000 0.975 32 K HN 0.581 8.816 8.250 0.132 0.094 0.475 33 F N 8.539 128.531 119.950 0.071 0.000 2.410 33 F HA 0.521 5.195 4.527 0.002 -0.146 0.349 33 F C -1.207 174.576 175.800 -0.028 0.000 1.117 33 F CA -2.177 55.823 58.000 -0.001 0.000 1.104 33 F CB 2.628 41.581 39.000 -0.079 0.000 1.122 33 F HN 0.672 9.081 8.300 0.366 0.110 0.483 34 T N 7.890 122.319 114.554 -0.208 0.000 2.892 34 T HA 0.597 4.881 4.350 -0.108 0.000 0.311 34 T C -2.208 172.313 174.700 -0.299 0.000 1.033 34 T CA -2.437 59.555 62.100 -0.180 0.000 0.991 34 T CB 1.047 69.857 68.868 -0.095 0.000 0.981 34 T HN 0.675 8.730 8.240 -0.309 0.000 0.457 35 P HA 0.228 4.444 4.420 -0.339 0.000 0.276 35 P C -0.776 176.513 177.300 -0.019 0.000 1.252 35 P CA -0.560 62.395 63.100 -0.242 0.000 0.802 35 P CB 1.153 32.724 31.700 -0.215 0.000 1.035 36 H N -4.287 114.689 119.070 -0.157 0.000 3.407 36 H HA 0.411 5.044 4.556 -0.079 -0.124 0.222 36 H C -1.868 173.416 175.328 -0.073 0.000 1.357 36 H CA -1.078 54.912 56.048 -0.097 0.000 1.145 36 H CB 0.141 29.849 29.762 -0.090 0.000 2.622 36 H HN -0.201 8.063 8.280 -0.028 0.000 0.556 37 L N 0.898 122.011 121.223 -0.183 0.000 2.295 37 L HA 0.441 4.784 4.340 -0.273 -0.167 0.285 37 L C -0.877 175.938 176.870 -0.091 0.000 1.035 37 L CA -0.657 54.075 54.840 -0.181 0.000 0.806 37 L CB 1.363 43.353 42.059 -0.116 0.000 1.214 37 L HN -0.669 7.502 8.230 -0.098 0.000 0.426 38 K N 3.250 123.598 120.400 -0.086 0.000 2.139 38 K HA 0.467 4.919 4.320 -0.023 -0.146 0.243 38 K C -0.100 176.501 176.600 0.002 0.000 0.983 38 K CA -1.487 54.778 56.287 -0.037 0.000 0.890 38 K CB 1.393 33.867 32.500 -0.043 0.000 1.090 38 K HN -0.440 7.735 8.250 -0.124 0.000 0.445 39 A N -3.322 119.510 122.820 0.019 0.000 3.141 39 A HA -0.338 3.993 4.320 0.019 0.000 0.242 39 A C -0.914 176.716 177.584 0.075 0.000 1.313 39 A CA 1.199 53.264 52.037 0.047 0.000 1.060 39 A CB -1.842 17.194 19.000 0.059 0.000 1.153 39 A HN 0.284 8.436 8.150 0.004 0.000 0.847 40 L N -4.291 116.949 121.223 0.028 0.000 2.416 40 L HA 0.538 4.658 4.340 -0.367 0.000 0.262 40 L C -1.748 175.011 176.870 -0.184 0.000 1.093 40 L CA -3.340 51.416 54.840 -0.141 0.000 0.801 40 L CB -0.355 41.654 42.059 -0.084 0.000 1.191 40 L HN -0.609 7.598 8.230 0.022 0.036 0.459 41 P HA 0.146 4.499 4.420 -0.112 0.000 0.267 41 P C -1.485 175.862 177.300 0.078 0.000 1.209 41 P CA -1.363 61.676 63.100 -0.101 0.000 0.763 41 P CB -0.518 31.108 31.700 -0.124 0.000 0.816 42 P HA 0.172 4.618 4.420 0.043 0.000 0.244 42 P C -0.881 176.432 177.300 0.020 0.000 1.632 42 P CA -0.289 62.829 63.100 0.030 0.000 0.944 42 P CB -0.328 31.374 31.700 0.003 0.000 1.569 43 G N 0.182 108.991 108.800 0.014 0.000 3.411 43 G HA2 0.048 3.973 3.960 -0.058 0.000 0.186 43 G HA3 0.048 3.924 3.960 -0.140 0.000 0.186 43 G C -2.330 172.487 174.900 -0.138 0.000 1.766 43 G CA -1.234 43.815 45.100 -0.084 0.000 0.971 43 G HN -0.275 7.940 8.290 0.097 0.132 0.590 44 E N -0.259 119.736 120.200 -0.342 0.000 2.292 44 E HA 0.473 4.886 4.350 -0.143 -0.149 0.272 44 E C -2.105 174.108 176.600 -0.645 0.000 0.881 44 E CA -1.195 55.025 56.400 -0.301 0.000 0.754 44 E CB 3.614 33.226 29.700 -0.146 0.000 1.201 44 E HN 0.036 8.138 8.360 -0.431 0.000 0.425 45 H N 2.799 121.899 119.070 0.050 0.000 2.840 45 H HA 0.341 4.982 4.556 0.052 -0.054 0.340 45 H C 0.044 175.424 175.328 0.088 0.000 1.004 45 H CA -0.856 55.231 56.048 0.065 0.000 1.288 45 H CB 3.440 33.247 29.762 0.074 0.000 1.607 45 H HN 0.524 8.669 8.280 -0.017 0.126 0.522 46 G N 1.927 110.809 108.800 0.136 0.000 2.474 46 G HA2 -0.173 3.831 3.960 0.074 0.000 0.233 46 G HA3 -0.173 3.790 3.960 -0.091 -0.058 0.233 46 G C -2.405 172.565 174.900 0.116 0.000 1.278 46 G CA 0.819 45.949 45.100 0.051 0.000 0.861 46 G HN 0.481 8.757 8.290 0.110 0.080 0.567 47 F N 5.274 125.174 119.950 -0.084 0.000 2.460 47 F HA 0.822 5.508 4.527 -0.001 -0.159 0.341 47 F C -2.394 173.412 175.800 0.010 0.000 1.130 47 F CA -3.030 54.943 58.000 -0.045 0.000 0.962 47 F CB 1.817 40.786 39.000 -0.051 0.000 1.171 47 F HN -0.536 7.852 8.300 0.145 0.000 0.436 48 H N 6.754 125.844 119.070 0.032 0.000 2.710 48 H HA 0.599 5.117 4.556 -0.256 -0.116 0.361 48 H C -0.926 174.396 175.328 -0.010 0.000 1.175 48 H CA -2.662 53.342 56.048 -0.074 0.000 1.206 48 H CB 4.717 34.541 29.762 0.103 0.000 1.750 48 H HN 0.708 9.122 8.280 0.223 0.000 0.553 49 I N -1.569 119.068 120.570 0.112 0.000 2.460 49 I HA 0.540 5.039 4.170 0.219 -0.198 0.298 49 I C -0.693 175.562 176.117 0.229 0.000 0.989 49 I CA -1.098 60.294 61.300 0.152 0.000 1.173 49 I CB 2.614 40.619 38.000 0.010 0.000 1.338 49 I HN 0.523 8.650 8.210 0.056 0.118 0.456 50 H N 3.961 123.088 119.070 0.095 0.000 2.710 50 H HA 0.515 5.276 4.556 0.094 -0.149 0.361 50 H C 0.267 175.623 175.328 0.048 0.000 1.175 50 H CA -1.109 54.995 56.048 0.093 0.000 1.206 50 H CB 4.099 33.941 29.762 0.133 0.000 1.750 50 H HN 0.281 8.742 8.280 0.301 0.000 0.553 51 A N 2.150 125.002 122.820 0.052 0.000 1.898 51 A HA -0.254 4.062 4.320 -0.007 0.000 0.216 51 A C -0.500 177.109 177.584 0.043 0.000 1.181 51 A CA 2.906 54.950 52.037 0.010 0.000 0.620 51 A CB 0.636 19.612 19.000 -0.039 0.000 0.819 51 A HN 0.586 8.737 8.150 0.001 0.000 0.442 52 N N -3.216 115.527 118.700 0.071 0.000 2.530 52 N HA 0.202 4.971 4.740 0.049 0.000 0.283 52 N C -0.650 174.911 175.510 0.085 0.000 1.238 52 N CA -0.917 52.172 53.050 0.065 0.000 0.971 52 N CB 2.117 40.636 38.487 0.053 0.000 1.195 52 N HN -0.028 8.289 8.380 0.098 0.121 0.583 53 G N -1.403 107.436 108.800 0.064 0.000 2.873 53 G HA2 0.075 4.106 3.960 0.077 0.000 0.340 53 G HA3 0.075 4.069 3.960 0.056 0.000 0.340 53 G C -2.146 172.781 174.900 0.046 0.000 1.171 53 G CA -0.615 44.523 45.100 0.062 0.000 1.113 53 G HN 0.131 8.452 8.290 0.051 0.000 0.471 54 S N 1.997 117.723 115.700 0.043 0.000 2.325 54 S HA 0.131 4.613 4.470 0.019 0.000 0.228 54 S C -0.038 174.569 174.600 0.012 0.000 0.942 54 S CA -0.199 58.016 58.200 0.025 0.000 1.070 54 S CB 1.089 64.304 63.200 0.025 0.000 1.232 54 S HN -0.302 8.041 8.310 0.054 0.000 0.405 55 c N 7.029 125.628 118.600 -0.003 0.000 2.980 55 c HA -0.061 4.486 4.570 -0.037 0.000 0.486 55 c C -0.885 173.189 174.090 -0.027 0.000 1.258 55 c CA -0.944 55.370 56.329 -0.025 0.000 1.481 55 c CB -3.308 39.183 42.510 -0.033 0.000 1.742 55 c HN 0.521 8.752 8.230 0.002 0.000 0.617 56 Q N -0.100 119.691 119.800 -0.014 0.000 2.345 56 Q HA 0.439 4.768 4.340 -0.018 0.000 0.268 56 Q C -2.386 173.609 176.000 -0.008 0.000 1.054 56 Q CA -2.757 53.039 55.803 -0.011 0.000 0.835 56 Q CB 1.832 30.568 28.738 -0.003 0.000 1.339 56 Q HN -0.209 7.960 8.270 -0.005 0.098 0.447 57 P HA 0.130 4.546 4.420 -0.006 0.000 0.280 57 P C -1.587 175.714 177.300 0.001 0.000 1.272 57 P CA -1.232 61.864 63.100 -0.006 0.000 0.819 57 P CB 1.554 33.248 31.700 -0.010 0.000 1.122 58 A N -0.530 122.293 122.820 0.005 0.000 2.355 58 A HA 0.326 4.650 4.320 0.006 0.000 0.324 58 A C -1.363 176.224 177.584 0.005 0.000 1.117 58 A CA -1.144 50.897 52.037 0.007 0.000 0.785 58 A CB 2.794 21.801 19.000 0.012 0.000 1.254 58 A HN 0.007 8.160 8.150 0.005 0.000 0.453 59 I N 0.185 120.758 120.570 0.005 0.000 2.465 59 I HA 0.955 5.303 4.170 0.004 -0.176 0.291 59 I C -0.189 175.931 176.117 0.005 0.000 1.014 59 I CA -2.148 59.154 61.300 0.004 0.000 1.093 59 I CB 1.838 39.839 38.000 0.002 0.000 1.267 59 I HN 0.156 8.369 8.210 0.005 0.000 0.431 60 K N 7.209 127.612 120.400 0.005 0.000 2.572 60 K HA 0.106 4.429 4.320 0.005 0.000 0.263 60 K C -1.412 175.191 176.600 0.006 0.000 0.932 60 K CA -0.025 56.266 56.287 0.006 0.000 0.838 60 K CB 3.102 35.606 32.500 0.007 0.000 1.366 60 K HN 0.342 8.596 8.250 0.005 0.000 0.425 61 D N 3.987 124.390 120.400 0.005 0.000 2.708 61 D HA -0.227 4.416 4.640 0.004 0.000 0.236 61 D C -0.630 175.672 176.300 0.005 0.000 1.146 61 D CA 1.258 55.261 54.000 0.005 0.000 0.662 61 D CB -0.736 40.068 40.800 0.006 0.000 1.059 61 D HN 0.540 8.913 8.370 0.005 0.000 0.428 62 G N -3.598 105.204 108.800 0.004 0.000 2.155 62 G HA2 -0.301 3.661 3.960 0.003 0.000 0.257 62 G HA3 -0.301 3.661 3.960 0.003 0.000 0.257 62 G C -1.411 173.492 174.900 0.003 0.000 0.983 62 G CA 0.152 45.254 45.100 0.003 0.000 0.676 62 G HN 0.290 8.582 8.290 0.004 0.000 0.528 63 Q N -2.169 117.634 119.800 0.004 0.000 2.456 63 Q HA 0.267 4.609 4.340 0.004 0.000 0.284 63 Q C -2.465 173.538 176.000 0.005 0.000 1.061 63 Q CA -1.916 53.889 55.803 0.004 0.000 0.799 63 Q CB 2.873 31.614 28.738 0.006 0.000 1.445 63 Q HN -0.431 7.793 8.270 0.005 0.048 0.411 64 A N 0.453 123.276 122.820 0.004 0.000 2.317 64 A HA 0.686 5.157 4.320 0.003 -0.149 0.327 64 A C -0.431 177.156 177.584 0.004 0.000 1.178 64 A CA -1.425 50.613 52.037 0.003 0.000 0.817 64 A CB 1.673 20.672 19.000 -0.000 0.000 1.189 64 A HN 0.292 8.444 8.150 0.003 0.000 0.489 65 V N 2.053 121.971 119.914 0.005 0.000 2.530 65 V HA -0.059 4.067 4.120 0.010 0.000 0.282 65 V C 1.087 177.180 176.094 -0.002 0.000 1.048 65 V CA -0.448 61.856 62.300 0.007 0.000 0.997 65 V CB 0.576 32.407 31.823 0.014 0.000 0.987 65 V HN 0.743 8.827 8.190 0.005 0.109 0.477 66 A N 9.078 131.894 122.820 -0.007 0.000 1.915 66 A HA -0.312 4.071 4.320 -0.019 -0.074 0.220 66 A C -0.817 176.746 177.584 -0.034 0.000 1.198 66 A CA 2.669 54.693 52.037 -0.022 0.000 0.647 66 A CB -0.338 18.643 19.000 -0.032 0.000 0.825 66 A HN 0.678 8.827 8.150 -0.001 0.000 0.456 67 A N -6.657 116.143 122.820 -0.033 0.000 2.472 67 A HA -0.001 4.347 4.320 -0.023 -0.043 0.312 67 A C -2.423 175.150 177.584 -0.019 0.000 1.023 67 A CA 0.125 52.140 52.037 -0.036 0.000 0.938 67 A CB 0.673 19.635 19.000 -0.064 0.000 1.176 67 A HN -0.602 7.535 8.150 -0.022 0.000 0.366 68 E N 4.582 124.788 120.200 0.010 0.000 2.642 68 E HA 0.292 4.691 4.350 0.082 0.000 0.206 68 E C 0.238 176.875 176.600 0.061 0.000 0.939 68 E CA 0.691 57.123 56.400 0.053 0.000 1.372 68 E CB 1.860 31.592 29.700 0.054 0.000 1.334 68 E HN 0.749 9.113 8.360 0.006 0.000 0.709 69 A N 0.957 123.800 122.820 0.038 0.000 2.076 69 A HA -0.142 4.201 4.320 0.037 0.000 0.220 69 A C 0.745 178.365 177.584 0.059 0.000 1.160 69 A CA 2.535 54.595 52.037 0.039 0.000 0.653 69 A CB -0.755 18.258 19.000 0.023 0.000 0.801 69 A HN 0.182 8.345 8.150 0.022 0.000 0.455 70 A N -3.366 119.500 122.820 0.077 0.000 2.234 70 A HA -0.285 4.188 4.320 0.103 -0.091 0.216 70 A C -0.118 177.586 177.584 0.201 0.000 1.167 70 A CA 0.547 52.661 52.037 0.128 0.000 0.698 70 A CB 0.386 19.448 19.000 0.104 0.000 0.779 70 A HN -0.427 7.739 8.150 0.053 0.016 0.475 71 G N -2.666 106.236 108.800 0.170 0.000 2.660 71 G HA2 -0.363 3.637 3.960 0.067 0.000 0.215 71 G HA3 -0.363 3.637 3.960 0.066 0.000 0.215 71 G C -0.602 174.392 174.900 0.156 0.000 1.345 71 G CA -0.863 44.306 45.100 0.116 0.000 0.877 71 G HN -0.214 7.980 8.290 0.136 0.178 0.549 72 G N -1.723 107.036 108.800 -0.069 0.000 2.621 72 G HA2 -0.014 3.860 3.960 -0.142 0.000 0.271 72 G HA3 -0.014 3.832 3.960 -0.385 -0.117 0.271 72 G C -0.022 174.458 174.900 -0.700 0.000 1.236 72 G CA -1.096 43.820 45.100 -0.307 0.000 0.958 72 G HN 0.178 8.413 8.290 -0.092 0.000 0.512 73 H N -1.990 116.556 119.070 -0.873 0.000 3.332 73 H HA -0.176 3.868 4.556 -1.092 -0.143 0.235 73 H C -0.515 174.539 175.328 -0.457 0.000 1.633 73 H CA -1.870 53.673 56.048 -0.842 0.000 1.288 73 H CB -2.434 26.835 29.762 -0.821 0.000 1.547 73 H HN 0.485 8.090 8.280 -1.125 0.000 0.622 74 L N 0.050 121.090 121.223 -0.304 0.000 3.755 74 L HA -0.347 3.906 4.340 -0.145 0.000 0.587 74 L C -2.389 174.398 176.870 -0.139 0.000 1.235 74 L CA 0.374 55.116 54.840 -0.163 0.000 0.876 74 L CB -0.677 41.330 42.059 -0.088 0.000 1.431 74 L HN 0.010 7.914 8.230 -0.359 0.110 0.840 75 D N -3.485 116.797 120.400 -0.197 0.000 2.634 75 D HA 0.336 4.967 4.640 -0.016 0.000 0.318 75 D C -1.573 174.678 176.300 -0.083 0.000 1.226 75 D CA -2.511 51.394 54.000 -0.159 0.000 0.899 75 D CB 0.012 40.518 40.800 -0.491 0.000 1.025 75 D HN -0.182 8.033 8.370 -0.258 0.000 0.501 76 P HA -0.040 4.352 4.420 -0.046 0.000 0.213 76 P C -0.944 176.342 177.300 -0.024 0.000 1.169 76 P CA 0.734 63.811 63.100 -0.037 0.000 0.885 76 P CB 0.658 32.340 31.700 -0.031 0.000 0.779 77 Q N -1.281 118.511 119.800 -0.014 0.000 2.285 77 Q HA 0.163 4.497 4.340 -0.011 0.000 0.269 77 Q C -1.513 174.482 176.000 -0.009 0.000 1.030 77 Q CA -0.277 55.519 55.803 -0.012 0.000 0.788 77 Q CB 1.775 30.503 28.738 -0.016 0.000 1.266 77 Q HN -0.102 8.160 8.270 -0.013 0.000 0.438 78 N N 3.109 121.806 118.700 -0.006 0.000 2.544 78 N HA 0.089 4.812 4.740 -0.028 0.000 0.360 78 N C -0.420 175.084 175.510 -0.011 0.000 1.064 78 N CA 1.055 54.097 53.050 -0.014 0.000 1.820 78 N CB -0.315 38.166 38.487 -0.010 0.000 0.693 78 N HN 0.223 8.600 8.380 -0.006 0.000 1.707 79 T N -2.399 112.157 114.554 0.003 0.000 3.795 79 T HA -0.016 4.335 4.350 0.002 0.000 0.279 79 T C 0.400 175.113 174.700 0.022 0.000 0.922 79 T CA 1.012 63.114 62.100 0.003 0.000 0.705 79 T CB 0.893 69.755 68.868 -0.009 0.000 1.164 79 T HN -0.351 7.903 8.240 0.023 0.000 0.882 80 G N 1.539 110.373 108.800 0.056 0.000 2.391 80 G HA2 -0.292 3.754 3.960 0.144 0.000 0.204 80 G HA3 -0.292 3.708 3.960 0.066 0.000 0.204 80 G C -1.476 173.508 174.900 0.139 0.000 1.012 80 G CA -0.387 44.777 45.100 0.106 0.000 0.651 80 G HN -0.299 8.316 8.290 0.062 -0.288 0.494 81 K N 0.078 120.495 120.400 0.028 0.000 2.527 81 K HA -0.124 4.216 4.320 0.032 0.000 0.278 81 K C -1.274 175.180 176.600 -0.243 0.000 0.981 81 K CA 0.059 56.327 56.287 -0.031 0.000 1.009 81 K CB 0.574 33.047 32.500 -0.045 0.000 0.895 81 K HN -0.335 7.858 8.250 0.012 0.064 0.493 82 H N 3.362 122.247 119.070 -0.309 0.000 2.472 82 H HA 0.069 3.840 4.556 -1.308 0.000 0.335 82 H C -0.562 174.579 175.328 -0.311 0.000 1.136 82 H CA 0.156 55.917 56.048 -0.479 0.000 1.264 82 H CB 1.697 31.443 29.762 -0.027 0.000 1.486 82 H HN -0.057 8.258 8.280 0.058 0.000 0.517 83 E N 6.003 125.725 120.200 -0.796 0.000 2.376 83 E HA -0.053 4.083 4.350 -0.356 0.000 0.266 83 E C -1.202 175.085 176.600 -0.522 0.000 1.009 83 E CA 0.921 56.997 56.400 -0.539 0.000 0.902 83 E CB 0.888 30.329 29.700 -0.432 0.000 0.972 83 E HN -0.363 7.609 8.360 -0.990 -0.205 0.439 84 G N 4.423 113.076 108.800 -0.245 0.000 2.529 84 G HA2 0.176 4.072 3.960 -0.108 0.000 0.238 84 G HA3 0.176 4.100 3.960 -0.061 0.000 0.238 84 G C -2.315 172.547 174.900 -0.064 0.000 1.207 84 G CA -0.036 44.993 45.100 -0.118 0.000 0.928 84 G HN -0.329 7.842 8.290 -0.198 0.000 0.495 85 P HA 0.034 4.442 4.420 -0.020 0.000 0.229 85 P C -1.328 175.957 177.300 -0.024 0.000 1.160 85 P CA 0.689 63.778 63.100 -0.018 0.000 0.777 85 P CB 0.214 31.913 31.700 -0.002 0.000 0.814 86 E N -3.146 117.035 120.200 -0.031 0.000 2.388 86 E HA 0.051 4.381 4.350 -0.034 0.000 0.282 86 E C -1.042 175.534 176.600 -0.041 0.000 1.026 86 E CA -0.896 55.485 56.400 -0.031 0.000 0.820 86 E CB 2.234 31.922 29.700 -0.019 0.000 1.226 86 E HN -0.727 7.578 8.360 -0.034 0.035 0.432 87 G N 2.797 111.571 108.800 -0.043 0.000 2.496 87 G HA2 -0.318 3.617 3.960 -0.043 0.000 0.243 87 G HA3 -0.318 3.612 3.960 -0.051 0.000 0.243 87 G C -1.483 173.374 174.900 -0.072 0.000 1.176 87 G CA 0.502 45.571 45.100 -0.051 0.000 0.940 87 G HN 0.365 8.633 8.290 -0.038 0.000 0.573 88 Q N 1.842 121.586 119.800 -0.094 0.000 2.647 88 Q HA 0.387 4.799 4.340 -0.135 -0.153 0.283 88 Q C -1.416 174.477 176.000 -0.178 0.000 0.943 88 Q CA -0.124 55.605 55.803 -0.123 0.000 0.813 88 Q CB 2.721 31.404 28.738 -0.091 0.000 1.477 88 Q HN -0.145 8.070 8.270 -0.091 0.000 0.393 89 G N -0.448 108.205 108.800 -0.244 0.000 3.046 89 G HA2 0.500 4.315 3.960 -0.316 0.000 0.137 89 G HA3 0.500 4.125 3.960 -0.619 -0.037 0.137 89 G C -1.722 172.993 174.900 -0.309 0.000 1.207 89 G CA 0.728 45.591 45.100 -0.396 0.000 1.218 89 G HN 0.446 8.960 8.290 -0.218 -0.355 0.625 90 H N 0.222 119.211 119.070 -0.135 0.000 2.511 90 H HA 0.112 4.590 4.556 -0.129 0.000 0.346 90 H C 0.808 176.044 175.328 -0.153 0.000 1.128 90 H CA -0.466 55.496 56.048 -0.142 0.000 1.342 90 H CB 0.803 30.468 29.762 -0.162 0.000 1.470 90 H HN -0.093 7.641 8.280 -1.012 -0.061 0.546 91 L N -1.600 119.613 121.223 -0.017 0.000 2.492 91 L HA 0.225 4.512 4.340 -0.089 0.000 0.223 91 L C 0.361 177.182 176.870 -0.081 0.000 1.132 91 L CA 0.625 55.426 54.840 -0.064 0.000 0.850 91 L CB 0.001 42.028 42.059 -0.054 0.000 0.966 91 L HN -0.378 7.853 8.230 0.001 0.000 0.454 92 G N -2.158 106.598 108.800 -0.074 0.000 3.424 92 G HA2 -0.011 3.884 3.960 -0.108 0.000 0.263 92 G HA3 -0.011 4.125 3.960 -0.086 -0.228 0.263 92 G C -1.511 173.303 174.900 -0.142 0.000 1.310 92 G CA -0.382 44.658 45.100 -0.100 0.000 1.089 92 G HN -0.657 7.565 8.290 -0.043 0.042 0.534 93 D N -0.077 120.232 120.400 -0.153 0.000 2.375 93 D HA 0.338 4.976 4.640 -0.004 0.000 0.247 93 D C -1.251 174.953 176.300 -0.160 0.000 1.061 93 D CA -0.381 53.548 54.000 -0.118 0.000 0.834 93 D CB 2.958 43.639 40.800 -0.198 0.000 1.247 93 D HN -0.738 7.450 8.370 -0.145 0.095 0.489 94 L N 1.520 122.646 121.223 -0.161 0.000 2.415 94 L HA 0.494 4.703 4.340 -0.219 0.000 0.256 94 L C -2.351 174.489 176.870 -0.051 0.000 1.010 94 L CA -2.899 51.760 54.840 -0.302 0.000 0.826 94 L CB 2.977 44.416 42.059 -1.033 0.000 1.405 94 L HN 0.132 8.362 8.230 -0.000 0.000 0.410 95 P HA 0.042 4.518 4.420 0.093 0.000 0.274 95 P C -1.259 176.177 177.300 0.227 0.000 1.231 95 P CA -0.589 62.591 63.100 0.135 0.000 0.790 95 P CB 0.408 32.178 31.700 0.116 0.000 0.951 96 V N -0.358 119.650 119.914 0.157 0.000 2.585 96 V HA -0.301 4.013 4.120 0.176 -0.088 0.296 96 V C 0.369 176.555 176.094 0.154 0.000 1.035 96 V CA 0.189 62.577 62.300 0.146 0.000 1.084 96 V CB 0.192 32.060 31.823 0.075 0.000 0.953 96 V HN -0.005 8.253 8.190 0.113 0.000 0.483 97 L N 9.257 130.587 121.223 0.179 0.000 2.505 97 L HA 0.069 4.497 4.340 0.147 0.000 0.279 97 L C -1.171 175.769 176.870 0.117 0.000 1.211 97 L CA -1.432 53.504 54.840 0.160 0.000 1.059 97 L CB -1.678 40.499 42.059 0.197 0.000 1.340 97 L HN 0.836 9.097 8.230 0.210 0.095 0.447 98 V N 8.603 128.564 119.914 0.079 0.000 2.655 98 V HA -0.227 3.904 4.120 0.020 0.000 0.300 98 V C -0.514 175.614 176.094 0.057 0.000 1.044 98 V CA 1.749 64.077 62.300 0.046 0.000 1.095 98 V CB 0.208 32.051 31.823 0.034 0.000 0.952 98 V HN -0.316 7.926 8.190 0.085 0.000 0.485 99 V N 5.249 125.195 119.914 0.053 0.000 2.604 99 V HA 0.098 4.249 4.120 0.051 0.000 0.305 99 V C -1.361 174.750 176.094 0.029 0.000 1.043 99 V CA -2.110 60.224 62.300 0.057 0.000 0.888 99 V CB 1.760 33.645 31.823 0.103 0.000 0.995 99 V HN 0.470 8.678 8.190 0.029 0.000 0.429 100 N N 4.860 123.573 118.700 0.021 0.000 2.399 100 N HA -0.068 4.677 4.740 0.009 0.000 0.250 100 N C 1.186 176.701 175.510 0.008 0.000 1.272 100 N CA -0.169 52.887 53.050 0.011 0.000 0.928 100 N CB 2.024 40.516 38.487 0.009 0.000 1.158 100 N HN 0.409 8.698 8.380 0.022 0.103 0.463 101 N N 0.087 118.789 118.700 0.003 0.000 2.417 101 N HA -0.346 4.393 4.740 -0.002 0.000 0.187 101 N C 0.099 175.608 175.510 -0.002 0.000 1.027 101 N CA 2.343 55.392 53.050 -0.001 0.000 0.891 101 N CB -0.259 38.226 38.487 -0.003 0.000 0.956 101 N HN 0.334 8.715 8.380 0.002 0.000 0.442 102 D N -1.793 118.607 120.400 -0.000 0.000 2.339 102 D HA 0.107 4.745 4.640 -0.004 0.000 0.217 102 D C -0.009 176.290 176.300 -0.003 0.000 1.050 102 D CA -1.031 52.968 54.000 -0.002 0.000 0.856 102 D CB 0.463 41.263 40.800 -0.001 0.000 0.922 102 D HN -0.517 8.117 8.370 0.002 -0.263 0.518 103 G N -1.325 107.475 108.800 0.001 0.000 2.132 103 G HA2 -0.347 3.693 3.960 0.006 0.000 0.228 103 G HA3 -0.347 3.630 3.960 -0.007 -0.021 0.228 103 G C -1.431 173.472 174.900 0.005 0.000 1.000 103 G CA 0.167 45.268 45.100 0.001 0.000 0.693 103 G HN 0.190 8.312 8.290 0.004 0.170 0.515 104 I N -1.088 119.486 120.570 0.007 0.000 2.465 104 I HA 0.677 5.059 4.170 -0.005 -0.215 0.291 104 I C -1.988 174.134 176.117 0.009 0.000 1.014 104 I CA -1.719 59.582 61.300 0.001 0.000 1.093 104 I CB 2.848 40.845 38.000 -0.004 0.000 1.267 104 I HN -1.021 7.194 8.210 0.008 0.000 0.431 105 A N 6.745 129.568 122.820 0.006 0.000 2.337 105 A HA 0.583 4.914 4.320 0.019 0.000 0.329 105 A C -1.555 176.028 177.584 -0.002 0.000 1.146 105 A CA -1.015 51.028 52.037 0.010 0.000 0.800 105 A CB 2.928 21.938 19.000 0.017 0.000 1.220 105 A HN 0.724 8.869 8.150 -0.008 0.000 0.472 106 T N 0.318 114.873 114.554 0.003 0.000 3.186 106 T HA 0.133 4.720 4.350 -0.004 -0.240 0.292 106 T C -0.227 174.469 174.700 -0.006 0.000 0.915 106 T CA -0.934 61.166 62.100 -0.001 0.000 0.902 106 T CB 0.866 69.739 68.868 0.009 0.000 1.192 106 T HN 0.335 8.581 8.240 0.009 0.000 0.563 107 E N 2.881 123.085 120.200 0.006 0.000 2.491 107 E HA 0.038 4.400 4.350 0.020 0.000 0.250 107 E C -1.757 174.858 176.600 0.025 0.000 1.061 107 E CA -1.835 54.578 56.400 0.022 0.000 0.942 107 E CB -0.787 28.937 29.700 0.041 0.000 0.957 107 E HN 0.017 8.384 8.360 0.012 0.000 0.480 108 P HA 0.039 4.641 4.420 0.028 -0.165 0.273 108 P C -0.992 176.348 177.300 0.066 0.000 1.319 108 P CA -0.399 62.722 63.100 0.034 0.000 0.885 108 P CB -0.152 31.560 31.700 0.020 0.000 1.015 109 V N 3.468 123.447 119.914 0.108 0.000 3.181 109 V HA 0.646 4.826 4.120 0.101 0.000 0.314 109 V C -1.541 174.655 176.094 0.171 0.000 1.173 109 V CA -2.680 59.700 62.300 0.134 0.000 1.052 109 V CB 3.140 35.057 31.823 0.156 0.000 1.123 109 V HN 0.473 8.738 8.190 0.125 0.000 0.454 110 T N 1.259 115.909 114.554 0.158 0.000 2.956 110 T HA 0.377 5.027 4.350 0.193 -0.184 0.312 110 T C -1.566 173.212 174.700 0.130 0.000 1.151 110 T CA -0.464 61.727 62.100 0.151 0.000 1.024 110 T CB 2.331 71.259 68.868 0.101 0.000 1.140 110 T HN -0.053 8.269 8.240 0.136 0.000 0.473 111 A N 4.541 127.432 122.820 0.117 0.000 2.277 111 A HA 0.625 4.965 4.320 0.032 0.000 0.318 111 A C -1.846 175.750 177.584 0.020 0.000 1.339 111 A CA -3.494 48.568 52.037 0.042 0.000 0.875 111 A CB 0.369 19.355 19.000 -0.024 0.000 1.158 111 A HN 0.671 8.793 8.150 0.144 0.115 0.514 112 P HA -0.001 4.531 4.420 0.013 -0.105 0.247 112 P C -0.416 176.873 177.300 -0.017 0.000 1.225 112 P CA -0.026 63.075 63.100 0.003 0.000 0.768 112 P CB 0.196 31.898 31.700 0.004 0.000 1.020 113 R N -2.825 117.652 120.500 -0.038 0.000 2.237 113 R HA -0.111 4.197 4.340 -0.053 0.000 0.219 113 R C -0.924 175.348 176.300 -0.047 0.000 1.080 113 R CA 1.277 57.343 56.100 -0.058 0.000 0.995 113 R CB 0.220 30.461 30.300 -0.098 0.000 0.875 113 R HN 0.310 8.435 8.270 -0.042 0.120 0.462 114 L N -4.352 116.853 121.223 -0.030 0.000 2.540 114 L HA 0.345 4.783 4.340 -0.014 -0.106 0.256 114 L C -1.889 174.985 176.870 0.007 0.000 1.001 114 L CA -0.477 54.355 54.840 -0.013 0.000 0.843 114 L CB 4.284 46.334 42.059 -0.015 0.000 1.436 114 L HN -0.803 7.354 8.230 -0.022 0.060 0.410 115 K N -1.254 119.154 120.400 0.014 0.000 3.257 115 K HA 0.236 4.574 4.320 0.031 0.000 0.196 115 K C -1.760 174.856 176.600 0.026 0.000 1.089 115 K CA -0.685 55.615 56.287 0.022 0.000 0.959 115 K CB 0.750 33.260 32.500 0.016 0.000 0.719 115 K HN 0.215 8.987 8.250 0.009 -0.516 0.446 116 S N -2.325 113.394 115.700 0.032 0.000 2.608 116 S HA 0.146 4.639 4.470 0.038 0.000 0.285 116 S C -0.229 174.397 174.600 0.043 0.000 1.108 116 S CA -0.631 57.590 58.200 0.035 0.000 0.858 116 S CB 2.789 66.004 63.200 0.026 0.000 1.077 116 S HN -0.581 7.727 8.310 0.032 0.021 0.450 117 L N 4.323 125.575 121.223 0.048 0.000 2.191 117 L HA -0.219 4.162 4.340 0.068 0.000 0.212 117 L C 1.224 178.121 176.870 0.045 0.000 1.103 117 L CA 2.406 57.280 54.840 0.055 0.000 0.769 117 L CB -1.252 40.840 42.059 0.056 0.000 0.908 117 L HN 0.643 8.900 8.230 0.045 0.000 0.438 118 D N -1.096 119.324 120.400 0.034 0.000 2.311 118 D HA -0.251 4.405 4.640 0.028 0.000 0.212 118 D C 1.062 177.377 176.300 0.025 0.000 0.972 118 D CA 2.559 56.575 54.000 0.028 0.000 0.887 118 D CB -0.682 40.131 40.800 0.022 0.000 0.915 118 D HN 0.484 8.861 8.370 0.033 0.012 0.497 119 E N -2.056 118.160 120.200 0.027 0.000 2.481 119 E HA -0.111 4.248 4.350 0.016 0.000 0.195 119 E C 0.765 177.381 176.600 0.027 0.000 1.047 119 E CA 1.027 57.440 56.400 0.021 0.000 0.867 119 E CB 0.700 30.409 29.700 0.015 0.000 0.858 119 E HN -0.308 7.900 8.360 0.031 0.171 0.513 120 V N -7.925 112.013 119.914 0.040 0.000 3.382 120 V HA 0.374 4.522 4.120 0.047 0.000 0.296 120 V C -0.150 175.978 176.094 0.058 0.000 1.529 120 V CA -0.303 62.029 62.300 0.053 0.000 1.048 120 V CB 1.650 33.517 31.823 0.074 0.000 0.878 120 V HN -0.203 7.835 8.190 0.043 0.178 0.442 121 K N -1.804 118.625 120.400 0.048 0.000 2.668 121 K HA -0.161 4.190 4.320 0.052 0.000 0.204 121 K C -0.843 175.781 176.600 0.040 0.000 1.016 121 K CA 1.368 57.681 56.287 0.044 0.000 1.131 121 K CB -1.148 31.374 32.500 0.037 0.000 0.891 121 K HN -0.619 7.656 8.250 0.042 0.000 0.499 122 D N -2.034 118.391 120.400 0.042 0.000 2.602 122 D HA 0.143 4.804 4.640 0.036 0.000 0.265 122 D C -1.586 174.743 176.300 0.048 0.000 1.454 122 D CA -0.706 53.317 54.000 0.038 0.000 0.795 122 D CB 1.197 42.015 40.800 0.029 0.000 1.140 122 D HN -0.635 7.638 8.370 0.046 0.124 0.486 123 K N -1.970 118.467 120.400 0.062 0.000 2.349 123 K HA 0.468 4.863 4.320 0.080 -0.027 0.243 123 K C -2.118 174.542 176.600 0.098 0.000 1.058 123 K CA -3.010 53.325 56.287 0.081 0.000 0.871 123 K CB 3.323 35.872 32.500 0.082 0.000 1.337 123 K HN -0.548 7.739 8.250 0.063 0.000 0.469 124 A N -1.498 121.398 122.820 0.128 0.000 2.355 124 A HA 0.652 5.185 4.320 0.118 -0.143 0.324 124 A C -1.865 175.828 177.584 0.183 0.000 1.117 124 A CA -2.030 50.087 52.037 0.133 0.000 0.785 124 A CB 2.548 21.607 19.000 0.099 0.000 1.254 124 A HN 0.033 8.275 8.150 0.153 0.000 0.453 125 L N 0.364 121.709 121.223 0.203 0.000 2.439 125 L HA 0.588 5.275 4.340 0.310 -0.161 0.261 125 L C -0.240 176.763 176.870 0.221 0.000 1.153 125 L CA -0.751 54.261 54.840 0.287 0.000 0.808 125 L CB 1.569 43.864 42.059 0.393 0.000 1.126 125 L HN 0.606 8.828 8.230 0.173 0.112 0.460 126 M N 0.586 120.354 119.600 0.280 0.000 2.238 126 M HA 0.414 5.089 4.480 0.082 -0.145 0.278 126 M C -2.105 174.353 176.300 0.263 0.000 1.040 126 M CA -0.339 55.063 55.300 0.170 0.000 0.969 126 M CB 4.361 36.961 32.600 0.000 0.000 1.694 126 M HN 0.529 9.053 8.290 0.390 0.000 0.472 127 I N 8.071 128.743 120.570 0.169 0.000 2.291 127 I HA 0.347 4.829 4.170 0.263 -0.154 0.292 127 I C -1.308 174.880 176.117 0.118 0.000 1.064 127 I CA -0.813 60.595 61.300 0.180 0.000 1.269 127 I CB 0.191 38.269 38.000 0.129 0.000 1.418 127 I HN 0.913 9.062 8.210 0.081 0.109 0.485 128 H N 8.587 127.671 119.070 0.024 0.000 2.481 128 H HA 0.224 4.874 4.556 -0.019 -0.105 0.339 128 H C 0.961 176.374 175.328 0.141 0.000 1.131 128 H CA 0.930 56.970 56.048 -0.013 0.000 1.301 128 H CB 2.881 32.508 29.762 -0.225 0.000 1.476 128 H HN 0.765 9.106 8.280 0.275 0.104 0.529 129 V N 3.711 123.746 119.914 0.202 0.000 2.427 129 V HA -0.174 4.150 4.120 0.338 0.000 0.248 129 V C 0.441 176.695 176.094 0.267 0.000 1.051 129 V CA 2.854 65.308 62.300 0.257 0.000 1.048 129 V CB 0.535 32.422 31.823 0.107 0.000 0.666 129 V HN 0.376 8.489 8.190 0.065 0.116 0.456 130 G N -3.522 105.370 108.800 0.154 0.000 2.434 130 G HA2 0.194 4.151 3.960 -0.006 0.000 0.330 130 G HA3 0.194 4.180 3.960 0.043 0.000 0.330 130 G C -0.873 174.044 174.900 0.028 0.000 1.155 130 G CA -1.584 43.547 45.100 0.051 0.000 0.917 130 G HN -1.006 7.390 8.290 0.176 0.000 0.493 131 G N -0.273 108.513 108.800 -0.024 0.000 2.699 131 G HA2 -0.217 3.818 3.960 0.013 0.000 0.246 131 G HA3 -0.217 3.736 3.960 -0.012 0.000 0.246 131 G C -1.299 173.608 174.900 0.012 0.000 1.219 131 G CA -0.244 44.853 45.100 -0.004 0.000 0.866 131 G HN 0.251 8.507 8.290 -0.055 0.000 0.572 132 D N -1.925 118.503 120.400 0.046 0.000 2.571 132 D HA 0.027 4.668 4.640 0.001 0.000 0.239 132 D C 0.047 176.458 176.300 0.185 0.000 1.267 132 D CA -0.137 53.916 54.000 0.088 0.000 0.823 132 D CB 0.274 41.157 40.800 0.139 0.000 1.056 132 D HN 0.337 8.740 8.370 0.056 0.000 0.494 133 N N -2.598 116.168 118.700 0.110 0.000 2.336 133 N HA -0.069 4.751 4.740 0.134 0.000 0.189 133 N C -1.274 174.301 175.510 0.108 0.000 1.113 133 N CA 0.221 53.337 53.050 0.109 0.000 0.858 133 N CB -0.182 38.341 38.487 0.059 0.000 0.970 133 N HN 0.250 8.669 8.380 0.066 0.000 0.471 134 M N -1.526 118.136 119.600 0.103 0.000 2.572 134 M HA 0.286 4.809 4.480 0.072 0.000 0.299 134 M C -1.051 175.294 176.300 0.076 0.000 1.205 134 M CA 0.117 55.461 55.300 0.073 0.000 0.876 134 M CB 4.706 37.330 32.600 0.041 0.000 1.728 134 M HN -0.696 7.584 8.290 0.084 0.061 0.458 135 S N -0.354 115.387 115.700 0.069 0.000 2.993 135 S HA 0.117 4.629 4.470 0.070 0.000 0.257 135 S C -0.659 173.969 174.600 0.046 0.000 0.997 135 S CA 0.424 58.665 58.200 0.068 0.000 1.191 135 S CB 0.899 64.147 63.200 0.080 0.000 1.143 135 S HN 0.665 9.009 8.310 0.058 0.000 0.655 136 D N -0.377 120.045 120.400 0.037 0.000 2.479 136 D HA 0.172 4.827 4.640 0.025 0.000 0.218 136 D C -0.562 175.752 176.300 0.024 0.000 1.177 136 D CA 0.334 54.350 54.000 0.027 0.000 0.830 136 D CB 0.495 41.309 40.800 0.024 0.000 1.014 136 D HN 0.110 8.503 8.370 0.037 0.000 0.503 137 Q N -1.110 118.706 119.800 0.027 0.000 2.416 137 Q HA 0.366 4.718 4.340 0.021 0.000 0.279 137 Q C -1.371 174.645 176.000 0.027 0.000 1.101 137 Q CA -2.745 53.073 55.803 0.025 0.000 0.830 137 Q CB 0.753 29.506 28.738 0.025 0.000 1.402 137 Q HN -0.555 7.654 8.270 0.032 0.080 0.445 138 P HA -0.089 4.345 4.420 0.024 0.000 0.228 138 P C -0.949 176.370 177.300 0.031 0.000 1.151 138 P CA 0.910 64.025 63.100 0.025 0.000 0.770 138 P CB 0.432 32.145 31.700 0.021 0.000 0.786 139 K N -1.232 119.189 120.400 0.035 0.000 2.443 139 K HA 0.312 4.661 4.320 0.048 0.000 0.252 139 K C -2.570 174.060 176.600 0.050 0.000 0.933 139 K CA -3.212 53.102 56.287 0.045 0.000 0.792 139 K CB 2.147 34.673 32.500 0.045 0.000 1.185 139 K HN -0.619 7.581 8.250 0.033 0.070 0.425 140 P HA -0.005 4.444 4.420 0.048 0.000 0.274 140 P C -0.197 177.125 177.300 0.036 0.000 1.256 140 P CA -0.737 62.397 63.100 0.057 0.000 0.795 140 P CB 0.950 32.703 31.700 0.089 0.000 1.038 141 L N -5.470 115.747 121.223 -0.009 0.000 4.001 141 L HA -0.447 3.958 4.340 -0.043 -0.091 0.413 141 L C 1.390 178.268 176.870 0.013 0.000 1.185 141 L CA 0.504 55.327 54.840 -0.028 0.000 0.963 141 L CB -3.517 38.509 42.059 -0.056 0.000 1.976 141 L HN 0.639 8.861 8.230 -0.014 0.000 0.939 142 G N -2.967 105.847 108.800 0.023 0.000 2.166 142 G HA2 -0.380 3.706 3.960 0.025 0.000 0.260 142 G HA3 -0.380 3.593 3.960 0.021 0.000 0.260 142 G C 0.553 175.471 174.900 0.030 0.000 0.986 142 G CA 0.660 45.775 45.100 0.025 0.000 0.683 142 G HN -0.139 8.236 8.290 0.024 -0.070 0.527 143 G N -2.473 106.351 108.800 0.040 0.000 2.201 143 G HA2 -0.285 3.707 3.960 0.053 0.000 0.212 143 G HA3 -0.285 3.699 3.960 0.040 0.000 0.212 143 G C 0.441 175.379 174.900 0.064 0.000 0.994 143 G CA -0.312 44.817 45.100 0.049 0.000 0.644 143 G HN -0.219 7.918 8.290 0.042 0.178 0.508 144 G N 1.089 109.931 108.800 0.069 0.000 3.186 144 G HA2 -0.077 3.940 3.960 0.095 0.000 0.214 144 G HA3 -0.077 3.934 3.960 0.085 0.000 0.214 144 G C 0.252 175.275 174.900 0.206 0.000 1.222 144 G CA -0.327 44.835 45.100 0.103 0.000 0.921 144 G HN -0.010 8.118 8.290 0.050 0.192 0.504 145 G N 0.441 109.356 108.800 0.192 0.000 2.598 145 G HA2 -0.187 4.060 3.960 0.478 0.000 0.215 145 G HA3 -0.187 3.914 3.960 0.235 0.000 0.215 145 G C -0.922 174.063 174.900 0.142 0.000 1.131 145 G CA 0.454 45.730 45.100 0.292 0.000 0.785 145 G HN -0.241 7.998 8.290 0.130 0.129 0.539 146 T N -1.802 112.769 114.554 0.029 0.000 2.813 146 T HA -0.045 4.243 4.350 -0.104 0.000 0.297 146 T C -0.922 173.617 174.700 -0.268 0.000 1.036 146 T CA -0.239 61.807 62.100 -0.089 0.000 1.044 146 T CB 0.592 69.451 68.868 -0.015 0.000 0.993 146 T HN -0.861 7.371 8.240 0.076 0.053 0.535 147 R N -0.471 119.876 120.500 -0.255 0.000 2.668 147 R HA 0.199 4.547 4.340 -0.222 -0.142 0.272 147 R C -2.532 173.726 176.300 -0.069 0.000 1.019 147 R CA -0.920 55.018 56.100 -0.271 0.000 0.894 147 R CB 2.037 32.052 30.300 -0.474 0.000 1.228 147 R HN -0.258 7.917 8.270 -0.159 0.000 0.460 148 Y N 3.309 123.501 120.300 -0.181 0.000 2.436 148 Y HA 0.018 4.486 4.550 -0.137 0.000 0.288 148 Y C -1.656 174.166 175.900 -0.130 0.000 1.112 148 Y CA 0.868 58.870 58.100 -0.164 0.000 1.220 148 Y CB 2.688 41.005 38.460 -0.238 0.000 1.073 148 Y HN 0.311 8.604 8.280 0.020 0.000 0.552 149 A N -5.249 117.459 122.820 -0.187 0.000 2.539 149 A HA 0.560 4.843 4.320 -0.275 -0.128 0.296 149 A C -2.955 174.569 177.584 -0.100 0.000 1.073 149 A CA -1.641 50.271 52.037 -0.209 0.000 0.700 149 A CB 2.941 21.817 19.000 -0.207 0.000 1.296 149 A HN -0.663 7.442 8.150 -0.075 0.000 0.405 150 c N 0.365 118.913 118.600 -0.087 0.000 2.898 150 c HA 1.006 5.738 4.570 -0.004 -0.164 0.304 150 c C -1.588 172.498 174.090 -0.008 0.000 1.237 150 c CA -2.222 54.083 56.329 -0.039 0.000 1.529 150 c CB 3.691 46.158 42.510 -0.071 0.000 2.021 150 c HN 0.601 8.762 8.230 -0.115 0.000 0.474 151 G N 2.981 111.805 108.800 0.040 0.000 2.513 151 G HA2 0.293 4.267 3.960 0.024 0.000 0.282 151 G HA3 0.293 4.293 3.960 0.067 0.000 0.282 151 G C -2.704 172.242 174.900 0.076 0.000 1.397 151 G CA 0.220 45.351 45.100 0.052 0.000 1.291 151 G HN 0.176 8.500 8.290 0.056 0.000 0.596 152 V N 6.951 126.898 119.914 0.055 0.000 2.572 152 V HA -0.096 4.210 4.120 0.074 -0.141 0.291 152 V C 0.342 176.477 176.094 0.069 0.000 1.039 152 V CA 1.331 63.668 62.300 0.061 0.000 1.055 152 V CB 0.427 32.275 31.823 0.042 0.000 0.969 152 V HN 0.239 8.450 8.190 0.035 0.000 0.482 153 I N 9.759 130.378 120.570 0.081 0.000 2.496 153 I HA -0.192 4.029 4.170 0.084 0.000 0.285 153 I C -0.486 175.666 176.117 0.058 0.000 1.080 153 I CA 0.538 61.886 61.300 0.080 0.000 1.404 153 I CB -0.659 37.398 38.000 0.094 0.000 1.403 153 I HN 0.452 8.714 8.210 0.086 0.000 0.539 154 K N 0.000 120.430 120.400 0.050 0.000 2.780 154 K HA 0.000 4.341 4.320 0.036 0.000 0.191 154 K CA 0.000 56.309 56.287 0.037 0.000 0.838 154 K CB 0.000 32.518 32.500 0.030 0.000 1.064 154 K HN 0.000 8.379 8.250 0.054 -0.096 0.543