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 2kco_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGFYQGPDNR KITGGLKGKH RDKRKYEIGN PPTFTTLSAE DIRIKDRTLG DATA SEQUENCE GNFKVRLKYT TTANVLDPAT NTAKKVKILE ILETPANKEL ARRGIIIRGA DATA SEQUENCE KIRTEAGLAV VTSRPGQDGV INAVLLKNES QRS 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 M HA 0.000 4.507 4.480 0.044 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.603 32.600 0.004 0.000 1.302 2 G N 1.962 110.809 108.800 0.078 0.000 4.329 2 G HA2 0.198 4.258 3.960 0.168 0.000 0.132 2 G HA3 0.198 4.225 3.960 0.112 0.000 0.132 2 G C -1.815 173.253 174.900 0.278 0.000 1.654 2 G CA 0.208 45.399 45.100 0.151 0.000 0.966 2 G HN 0.467 8.833 8.290 0.126 0.000 0.310 3 F N -0.479 119.545 119.950 0.123 0.000 2.650 3 F HA 0.809 5.338 4.527 0.003 0.000 0.310 3 F C -1.760 174.153 175.800 0.188 0.000 1.112 3 F CA -1.898 56.149 58.000 0.078 0.000 0.986 3 F CB 1.325 40.336 39.000 0.019 0.000 1.285 3 F HN 0.487 8.630 8.300 -0.262 0.000 0.440 4 Y N 0.299 120.658 120.300 0.097 0.000 2.480 4 Y HA 0.159 4.727 4.550 0.030 0.000 0.329 4 Y C -2.287 173.656 175.900 0.072 0.000 1.127 4 Y CA -1.311 56.809 58.100 0.034 0.000 1.037 4 Y CB 1.287 39.725 38.460 -0.037 0.000 1.320 4 Y HN -0.006 8.203 8.280 -0.117 0.000 0.446 5 Q N 3.894 123.771 119.800 0.128 0.000 2.304 5 Q HA 0.117 4.453 4.340 -0.007 0.000 0.260 5 Q C 0.021 176.064 176.000 0.071 0.000 0.965 5 Q CA -0.118 55.717 55.803 0.054 0.000 0.898 5 Q CB 0.779 29.561 28.738 0.073 0.000 1.196 5 Q HN 0.287 8.667 8.270 0.184 0.000 0.402 6 G N 3.488 112.291 108.800 0.005 0.000 2.599 6 G HA2 0.216 4.237 3.960 0.102 0.000 0.264 6 G HA3 0.216 4.176 3.960 -0.000 0.000 0.264 6 G C -1.550 173.379 174.900 0.048 0.000 1.200 6 G CA -1.558 43.565 45.100 0.038 0.000 0.896 6 G HN 0.164 8.432 8.290 -0.038 0.000 0.536 7 P HA -0.115 4.330 4.420 0.043 0.000 0.267 7 P C -1.384 175.932 177.300 0.026 0.000 1.328 7 P CA -0.246 62.878 63.100 0.040 0.000 0.990 7 P CB -0.321 31.403 31.700 0.039 0.000 1.168 8 D N 3.308 123.722 120.400 0.024 0.000 2.371 8 D HA -0.100 4.548 4.640 0.013 0.000 0.256 8 D C -0.754 175.555 176.300 0.015 0.000 1.193 8 D CA 0.352 54.362 54.000 0.017 0.000 0.881 8 D CB 0.800 41.610 40.800 0.016 0.000 1.143 8 D HN -0.062 8.325 8.370 0.028 0.000 0.473 9 N N 3.661 122.368 118.700 0.012 0.000 2.314 9 N HA 0.151 4.898 4.740 0.011 0.000 0.294 9 N C -0.939 174.576 175.510 0.008 0.000 1.029 9 N CA -0.146 52.910 53.050 0.010 0.000 0.845 9 N CB 1.420 39.913 38.487 0.010 0.000 1.321 9 N HN 0.243 8.629 8.380 0.010 0.000 0.481 10 R N 3.297 123.801 120.500 0.008 0.000 2.832 10 R HA 0.223 4.567 4.340 0.006 0.000 0.271 10 R C -1.452 174.851 176.300 0.006 0.000 0.996 10 R CA -1.132 54.972 56.100 0.006 0.000 0.977 10 R CB 1.821 32.125 30.300 0.006 0.000 1.168 10 R HN 0.031 8.306 8.270 0.008 0.000 0.482 11 K N 1.868 122.271 120.400 0.005 0.000 2.231 11 K HA 0.103 4.426 4.320 0.005 0.000 0.275 11 K C -0.340 176.263 176.600 0.005 0.000 1.105 11 K CA -0.506 55.784 56.287 0.005 0.000 0.931 11 K CB -0.692 31.811 32.500 0.004 0.000 1.296 11 K HN 0.371 8.624 8.250 0.005 0.000 0.446 12 I N 6.860 127.433 120.570 0.005 0.000 2.349 12 I HA -0.078 4.095 4.170 0.005 0.000 0.302 12 I C -0.223 175.897 176.117 0.005 0.000 1.180 12 I CA -0.361 60.942 61.300 0.005 0.000 1.405 12 I CB -1.327 36.677 38.000 0.005 0.000 1.474 12 I HN 0.424 8.637 8.210 0.005 0.000 0.632 13 T N 5.619 120.175 114.554 0.004 0.000 2.891 13 T HA 0.193 4.545 4.350 0.004 0.000 0.315 13 T C 0.432 175.135 174.700 0.005 0.000 1.054 13 T CA -0.256 61.846 62.100 0.004 0.000 0.958 13 T CB -0.139 68.731 68.868 0.004 0.000 1.008 13 T HN -0.186 8.056 8.240 0.004 0.000 0.521 14 G N 4.483 113.286 108.800 0.005 0.000 4.144 14 G HA2 0.041 4.004 3.960 0.005 0.000 0.297 14 G HA3 0.041 4.004 3.960 0.005 0.000 0.297 14 G C 0.400 175.303 174.900 0.005 0.000 1.090 14 G CA 0.040 45.143 45.100 0.005 0.000 0.870 14 G HN 0.358 8.651 8.290 0.005 0.000 0.532 15 G N 0.843 109.646 108.800 0.006 0.000 3.639 15 G HA2 0.141 4.105 3.960 0.007 0.000 0.279 15 G HA3 0.141 4.105 3.960 0.006 0.000 0.279 15 G C -0.947 173.957 174.900 0.007 0.000 1.312 15 G CA -0.489 44.614 45.100 0.006 0.000 1.355 15 G HN 0.063 8.292 8.290 0.005 0.064 0.595 16 L N 1.653 122.880 121.223 0.007 0.000 2.399 16 L HA 0.014 4.358 4.340 0.007 0.000 0.257 16 L C -0.681 176.195 176.870 0.009 0.000 1.236 16 L CA -0.273 54.571 54.840 0.007 0.000 1.144 16 L CB -1.294 40.769 42.059 0.006 0.000 1.379 16 L HN -0.649 7.483 8.230 0.006 0.102 0.414 17 K N 4.282 124.688 120.400 0.010 0.000 2.601 17 K HA 0.229 4.557 4.320 0.013 0.000 0.249 17 K C -0.335 176.275 176.600 0.016 0.000 0.966 17 K CA -0.131 56.164 56.287 0.013 0.000 0.827 17 K CB 1.953 34.461 32.500 0.013 0.000 1.178 17 K HN -0.513 7.710 8.250 0.010 0.033 0.437 18 G N 3.334 112.145 108.800 0.020 0.000 2.412 18 G HA2 0.136 4.107 3.960 0.018 0.000 0.318 18 G HA3 0.136 4.109 3.960 0.023 0.000 0.318 18 G C -0.494 174.428 174.900 0.037 0.000 1.146 18 G CA -0.517 44.597 45.100 0.023 0.000 0.882 18 G HN 0.190 8.492 8.290 0.019 0.000 0.501 19 K N 0.532 120.955 120.400 0.039 0.000 2.179 19 K HA 0.186 4.559 4.320 0.089 0.000 0.238 19 K C -0.349 176.309 176.600 0.097 0.000 1.033 19 K CA -0.277 56.050 56.287 0.067 0.000 0.926 19 K CB 0.910 33.432 32.500 0.036 0.000 1.151 19 K HN 0.129 8.394 8.250 0.025 0.000 0.492 20 H N -2.198 116.874 119.070 0.002 0.000 2.595 20 H HA 0.250 4.807 4.556 0.002 0.000 0.346 20 H C -0.485 174.844 175.328 0.001 0.000 1.181 20 H CA -0.916 55.133 56.048 0.002 0.000 1.242 20 H CB 1.215 30.979 29.762 0.004 0.000 1.652 20 H HN 0.039 8.456 8.280 0.227 0.000 0.548 21 R N 1.107 121.502 120.500 -0.175 0.000 2.297 21 R HA 0.054 4.234 4.340 -0.267 0.000 0.308 21 R C -0.941 175.192 176.300 -0.279 0.000 1.029 21 R CA -0.437 55.529 56.100 -0.224 0.000 0.929 21 R CB 1.038 31.296 30.300 -0.071 0.000 1.046 21 R HN 0.243 8.523 8.270 0.017 0.000 0.461 22 D N 2.372 122.596 120.400 -0.294 0.000 2.210 22 D HA 0.097 4.717 4.640 -0.033 0.000 0.249 22 D C -0.528 175.752 176.300 -0.034 0.000 1.062 22 D CA 0.458 54.372 54.000 -0.143 0.000 0.891 22 D CB 1.342 42.054 40.800 -0.146 0.000 1.186 22 D HN 0.058 8.272 8.370 -0.261 0.000 0.432 23 K N 2.358 122.772 120.400 0.024 0.000 2.208 23 K HA 0.346 4.666 4.320 -0.000 0.000 0.240 23 K C -0.247 176.357 176.600 0.008 0.000 1.088 23 K CA -1.089 55.208 56.287 0.016 0.000 0.902 23 K CB 1.105 33.625 32.500 0.033 0.000 1.355 23 K HN 0.114 8.406 8.250 0.071 0.000 0.526 24 R N 0.477 120.979 120.500 0.003 0.000 2.539 24 R HA 0.006 4.326 4.340 -0.033 0.000 0.275 24 R C 0.204 176.503 176.300 -0.002 0.000 1.077 24 R CA -0.417 55.675 56.100 -0.013 0.000 1.097 24 R CB -0.416 29.879 30.300 -0.008 0.000 1.018 24 R HN 0.265 8.540 8.270 0.008 0.000 0.483 25 K N 3.145 123.515 120.400 -0.050 0.000 2.253 25 K HA 0.068 4.428 4.320 0.068 0.000 0.225 25 K C -0.243 176.408 176.600 0.084 0.000 1.037 25 K CA 1.001 57.274 56.287 -0.024 0.000 0.928 25 K CB 0.623 32.991 32.500 -0.221 0.000 1.057 25 K HN 0.284 8.888 8.250 -0.101 -0.414 0.462 26 Y N -4.936 115.369 120.300 0.008 0.000 3.256 26 Y HA 0.262 4.814 4.550 0.004 0.000 0.220 26 Y C -1.872 174.030 175.900 0.003 0.000 0.896 26 Y CA -1.176 56.926 58.100 0.004 0.000 1.167 26 Y CB -1.057 37.405 38.460 0.003 0.000 1.267 26 Y HN -0.562 7.458 8.280 -0.433 0.000 0.687 27 E N 1.085 121.228 120.200 -0.095 0.000 2.437 27 E HA -0.107 4.161 4.350 -0.136 0.000 0.263 27 E C 0.099 176.704 176.600 0.008 0.000 1.030 27 E CA 0.058 56.410 56.400 -0.080 0.000 0.934 27 E CB 0.459 30.110 29.700 -0.080 0.000 0.943 27 E HN -0.236 8.063 8.360 -0.102 0.000 0.444 28 I N 2.391 122.968 120.570 0.012 0.000 2.581 28 I HA -0.116 4.080 4.170 0.043 0.000 0.285 28 I C 1.153 177.277 176.117 0.012 0.000 1.129 28 I CA 0.556 61.871 61.300 0.026 0.000 1.397 28 I CB -0.054 37.959 38.000 0.023 0.000 1.399 28 I HN 0.248 8.454 8.210 -0.006 0.000 0.537 29 G N 7.400 116.208 108.800 0.014 0.000 2.620 29 G HA2 -0.124 3.839 3.960 0.005 0.000 0.200 29 G HA3 -0.124 3.840 3.960 0.008 0.000 0.200 29 G C -0.647 174.253 174.900 0.000 0.000 1.710 29 G CA 0.146 45.250 45.100 0.007 0.000 0.919 29 G HN 0.606 8.909 8.290 0.021 0.000 0.455 30 N N 1.079 119.776 118.700 -0.005 0.000 2.514 30 N HA 0.281 5.015 4.740 -0.010 0.000 0.277 30 N C -1.835 173.657 175.510 -0.030 0.000 1.126 30 N CA -1.378 51.663 53.050 -0.015 0.000 0.978 30 N CB 0.568 39.044 38.487 -0.019 0.000 1.106 30 N HN -0.022 8.356 8.380 -0.004 0.000 0.461 31 P HA 0.216 4.601 4.420 -0.059 0.000 0.276 31 P C -1.856 175.355 177.300 -0.147 0.000 1.244 31 P CA -1.307 61.747 63.100 -0.077 0.000 0.801 31 P CB -0.166 31.500 31.700 -0.055 0.000 1.006 32 P HA 0.105 4.423 4.420 -0.171 0.000 0.276 32 P C -0.671 176.354 177.300 -0.458 0.000 1.244 32 P CA -0.325 62.633 63.100 -0.237 0.000 0.801 32 P CB 0.443 32.038 31.700 -0.175 0.000 1.006 33 T N -1.319 113.022 114.554 -0.355 0.000 2.802 33 T HA -0.004 4.028 4.350 -0.530 0.000 0.305 33 T C -0.591 173.826 174.700 -0.471 0.000 1.053 33 T CA 0.561 62.419 62.100 -0.404 0.000 1.058 33 T CB 0.343 69.125 68.868 -0.143 0.000 0.988 33 T HN -0.275 7.832 8.240 -0.222 0.000 0.539 34 F N 0.187 120.139 119.950 0.003 0.000 2.457 34 F HA 0.345 4.874 4.527 0.003 0.000 0.330 34 F C 0.787 176.589 175.800 0.003 0.000 1.069 34 F CA -0.655 57.347 58.000 0.003 0.000 1.009 34 F CB 1.100 40.102 39.000 0.003 0.000 1.276 34 F HN 0.412 8.705 8.300 -0.011 0.000 0.492 35 T N -1.614 113.063 114.554 0.205 0.000 2.828 35 T HA 0.200 4.599 4.350 0.081 0.000 0.290 35 T C -0.030 174.729 174.700 0.098 0.000 1.019 35 T CA -0.198 61.968 62.100 0.111 0.000 1.031 35 T CB 0.555 69.472 68.868 0.081 0.000 1.001 35 T HN -0.191 8.198 8.240 0.249 0.000 0.531 36 T N 0.770 115.361 114.554 0.061 0.000 3.160 36 T HA 0.154 4.534 4.350 0.050 0.000 0.210 36 T C -0.568 174.149 174.700 0.029 0.000 0.940 36 T CA 0.693 62.820 62.100 0.044 0.000 1.985 36 T CB 0.221 69.109 68.868 0.033 0.000 1.524 36 T HN 0.386 8.657 8.240 0.051 0.000 0.428 37 L N -5.400 115.836 121.223 0.021 0.000 3.104 37 L HA 0.381 4.729 4.340 0.013 0.000 0.290 37 L C -1.788 175.090 176.870 0.012 0.000 0.993 37 L CA -0.042 54.806 54.840 0.013 0.000 1.016 37 L CB 1.047 43.110 42.059 0.008 0.000 1.599 37 L HN -0.527 7.716 8.230 0.022 0.000 0.365 38 S N -1.298 114.407 115.700 0.008 0.000 3.082 38 S HA 0.143 4.618 4.470 0.008 0.000 0.253 38 S C 0.325 174.928 174.600 0.005 0.000 0.961 38 S CA -0.176 58.029 58.200 0.007 0.000 1.129 38 S CB 0.893 64.097 63.200 0.008 0.000 1.083 38 S HN 0.119 8.433 8.310 0.006 0.000 0.605 39 A N 2.665 125.488 122.820 0.004 0.000 1.877 39 A HA -0.179 4.142 4.320 0.002 0.000 0.216 39 A C 1.257 178.843 177.584 0.003 0.000 1.186 39 A CA 2.838 54.877 52.037 0.003 0.000 0.620 39 A CB -0.707 18.294 19.000 0.002 0.000 0.822 39 A HN 0.169 8.322 8.150 0.005 0.000 0.443 40 E N -2.851 117.352 120.200 0.004 0.000 2.153 40 E HA -0.308 4.044 4.350 0.004 0.000 0.194 40 E C 1.362 177.964 176.600 0.005 0.000 0.988 40 E CA 2.471 58.874 56.400 0.004 0.000 0.811 40 E CB -0.617 29.086 29.700 0.005 0.000 0.746 40 E HN 0.450 8.813 8.360 0.005 0.000 0.466 41 D N -0.477 119.926 120.400 0.005 0.000 2.117 41 D HA -0.198 4.445 4.640 0.005 0.000 0.198 41 D C 1.822 178.124 176.300 0.004 0.000 0.982 41 D CA 2.613 56.616 54.000 0.005 0.000 0.828 41 D CB -0.316 40.488 40.800 0.006 0.000 0.967 41 D HN -0.181 8.077 8.370 0.005 0.115 0.464 42 I N -0.358 120.214 120.570 0.004 0.000 2.394 42 I HA -0.468 3.704 4.170 0.004 0.000 0.251 42 I C 2.220 178.339 176.117 0.003 0.000 1.136 42 I CA 3.266 64.568 61.300 0.003 0.000 1.425 42 I CB -0.226 37.776 38.000 0.003 0.000 1.079 42 I HN -0.346 7.867 8.210 0.004 0.000 0.425 43 R N -1.679 118.823 120.500 0.003 0.000 2.189 43 R HA -0.214 4.128 4.340 0.003 0.000 0.218 43 R C 2.629 178.931 176.300 0.004 0.000 1.074 43 R CA 1.881 57.983 56.100 0.004 0.000 0.991 43 R CB -1.069 29.233 30.300 0.003 0.000 0.883 43 R HN -0.156 8.017 8.270 0.004 0.099 0.457 44 I N 0.813 121.385 120.570 0.004 0.000 2.406 44 I HA -0.267 3.905 4.170 0.004 0.000 0.249 44 I C 0.901 177.021 176.117 0.005 0.000 1.122 44 I CA 1.192 62.494 61.300 0.004 0.000 1.431 44 I CB -0.015 37.988 38.000 0.005 0.000 1.087 44 I HN -0.334 7.716 8.210 0.004 0.162 0.424 45 K N -0.261 120.142 120.400 0.004 0.000 2.148 45 K HA -0.393 3.930 4.320 0.005 0.000 0.204 45 K C 1.115 177.718 176.600 0.005 0.000 1.050 45 K CA 3.308 59.597 56.287 0.004 0.000 0.942 45 K CB -0.141 32.362 32.500 0.004 0.000 0.724 45 K HN -0.744 7.508 8.250 0.004 0.000 0.446 46 D N -3.337 117.066 120.400 0.005 0.000 2.183 46 D HA -0.158 4.485 4.640 0.005 0.000 0.203 46 D C 2.942 179.245 176.300 0.005 0.000 0.969 46 D CA 2.669 56.672 54.000 0.005 0.000 0.842 46 D CB 0.507 41.309 40.800 0.004 0.000 0.957 46 D HN -0.513 7.750 8.370 0.004 0.110 0.484 47 R N -1.934 118.569 120.500 0.005 0.000 2.090 47 R HA -0.094 4.250 4.340 0.005 0.000 0.228 47 R C 1.555 177.858 176.300 0.006 0.000 1.110 47 R CA 2.580 58.683 56.100 0.005 0.000 0.973 47 R CB -0.341 29.962 30.300 0.005 0.000 0.869 47 R HN -0.327 7.758 8.270 0.005 0.188 0.440 48 T N 0.366 114.924 114.554 0.006 0.000 3.272 48 T HA -0.007 4.347 4.350 0.007 0.000 0.250 48 T C -0.293 174.412 174.700 0.008 0.000 1.082 48 T CA -0.885 61.219 62.100 0.007 0.000 0.968 48 T CB -0.248 68.624 68.868 0.006 0.000 1.015 48 T HN -0.606 7.638 8.240 0.006 0.000 0.563 49 L N -0.748 120.481 121.223 0.008 0.000 2.506 49 L HA -0.034 4.312 4.340 0.010 0.000 0.281 49 L C 0.364 177.242 176.870 0.013 0.000 1.228 49 L CA 0.723 55.569 54.840 0.010 0.000 0.850 49 L CB 0.009 42.074 42.059 0.010 0.000 1.110 49 L HN -0.924 7.211 8.230 0.008 0.100 0.496 50 G N 1.738 110.548 108.800 0.016 0.000 2.599 50 G HA2 0.025 3.997 3.960 0.020 0.000 0.264 50 G HA3 0.025 3.999 3.960 0.023 0.000 0.264 50 G C -0.714 174.201 174.900 0.025 0.000 1.200 50 G CA -0.715 44.398 45.100 0.021 0.000 0.896 50 G HN 0.189 8.488 8.290 0.014 0.000 0.536 51 G N -1.018 107.800 108.800 0.031 0.000 2.580 51 G HA2 -0.093 3.883 3.960 0.025 0.000 0.225 51 G HA3 -0.093 3.886 3.960 0.031 0.000 0.225 51 G C -0.405 174.524 174.900 0.047 0.000 1.521 51 G CA -0.376 44.743 45.100 0.033 0.000 1.068 51 G HN 0.125 8.434 8.290 0.032 0.000 0.564 52 N N -0.849 117.883 118.700 0.054 0.000 2.240 52 N HA 0.193 4.991 4.740 0.096 0.000 0.302 52 N C -1.375 174.206 175.510 0.118 0.000 1.106 52 N CA -0.792 52.307 53.050 0.082 0.000 0.778 52 N CB 1.759 40.280 38.487 0.056 0.000 1.431 52 N HN -0.124 8.280 8.380 0.040 0.000 0.479 53 F N 2.214 122.166 119.950 0.003 0.000 2.506 53 F HA -0.072 4.456 4.527 0.003 0.000 0.351 53 F C 0.396 176.198 175.800 0.003 0.000 1.136 53 F CA 0.249 58.251 58.000 0.003 0.000 1.298 53 F CB 0.705 39.708 39.000 0.004 0.000 1.145 53 F HN -0.037 8.425 8.300 0.271 0.000 0.593 54 K N 4.774 124.713 120.400 -0.769 0.000 2.209 54 K HA 0.232 4.378 4.320 -0.290 0.000 0.238 54 K C -1.277 174.945 176.600 -0.630 0.000 1.028 54 K CA -0.968 54.993 56.287 -0.543 0.000 0.935 54 K CB 0.859 33.125 32.500 -0.390 0.000 1.162 54 K HN -0.054 7.505 8.250 -1.151 0.000 0.485 55 V N -1.970 117.755 119.914 -0.315 0.000 3.036 55 V HA 0.197 4.224 4.120 -0.155 0.000 0.308 55 V C -0.504 175.488 176.094 -0.169 0.000 1.070 55 V CA -0.633 61.554 62.300 -0.188 0.000 1.056 55 V CB 0.704 32.471 31.823 -0.093 0.000 1.084 55 V HN -0.042 8.004 8.190 -0.239 0.000 0.471 56 R N 0.840 121.297 120.500 -0.072 0.000 2.732 56 R HA 0.208 4.516 4.340 -0.054 0.000 0.278 56 R C -0.801 175.488 176.300 -0.017 0.000 0.976 56 R CA -1.023 55.059 56.100 -0.030 0.000 0.963 56 R CB 1.455 31.777 30.300 0.038 0.000 1.150 56 R HN -0.035 8.213 8.270 -0.036 0.000 0.478 57 L N 2.196 123.403 121.223 -0.026 0.000 2.397 57 L HA 0.029 4.351 4.340 -0.030 0.000 0.271 57 L C 0.272 177.130 176.870 -0.020 0.000 1.148 57 L CA 0.414 55.232 54.840 -0.037 0.000 0.825 57 L CB 0.342 42.360 42.059 -0.069 0.000 1.117 57 L HN 0.177 8.387 8.230 -0.032 0.000 0.456 58 K N 3.949 124.347 120.400 -0.003 0.000 2.258 58 K HA 0.104 4.515 4.320 0.151 0.000 0.236 58 K C -0.915 175.706 176.600 0.036 0.000 1.008 58 K CA -0.923 55.410 56.287 0.076 0.000 0.869 58 K CB 1.058 33.614 32.500 0.094 0.000 1.171 58 K HN -0.038 8.204 8.250 -0.013 0.000 0.447 59 Y N 0.936 121.239 120.300 0.005 0.000 2.539 59 Y HA -0.025 4.527 4.550 0.003 0.000 0.352 59 Y C 0.118 176.020 175.900 0.003 0.000 1.004 59 Y CA -0.810 57.292 58.100 0.004 0.000 1.278 59 Y CB -0.626 37.837 38.460 0.005 0.000 1.136 59 Y HN 0.207 8.799 8.280 0.520 0.000 0.528 60 T N 3.246 117.851 114.554 0.084 0.000 2.907 60 T HA 0.054 4.439 4.350 0.059 0.000 0.298 60 T C 0.358 175.096 174.700 0.065 0.000 1.017 60 T CA -0.832 61.302 62.100 0.057 0.000 1.118 60 T CB 1.099 69.980 68.868 0.020 0.000 0.948 60 T HN 0.101 8.355 8.240 0.024 0.000 0.531 61 T N 8.058 122.642 114.554 0.050 0.000 2.793 61 T HA -0.087 4.295 4.350 0.052 0.000 0.289 61 T C -0.229 174.491 174.700 0.032 0.000 0.956 61 T CA 1.412 63.537 62.100 0.042 0.000 1.177 61 T CB -0.543 68.343 68.868 0.030 0.000 0.897 61 T HN 0.307 8.573 8.240 0.043 0.000 0.533 62 T N 3.848 118.423 114.554 0.035 0.000 2.924 62 T HA 0.649 5.145 4.350 0.020 -0.134 0.291 62 T C -1.823 172.891 174.700 0.022 0.000 1.045 62 T CA -2.319 59.797 62.100 0.026 0.000 1.015 62 T CB 3.092 71.977 68.868 0.029 0.000 1.103 62 T HN -0.276 7.989 8.240 0.043 0.000 0.496 63 A N 0.481 123.311 122.820 0.016 0.000 2.343 63 A HA 0.439 4.986 4.320 0.015 -0.217 0.316 63 A C -2.334 175.258 177.584 0.012 0.000 1.104 63 A CA -2.139 49.906 52.037 0.014 0.000 0.768 63 A CB 2.810 21.816 19.000 0.010 0.000 1.213 63 A HN 0.695 8.853 8.150 0.014 0.000 0.456 64 N N 5.218 123.925 118.700 0.013 0.000 2.719 64 N HA 0.427 5.438 4.740 0.011 -0.265 0.243 64 N C 0.001 175.516 175.510 0.008 0.000 1.104 64 N CA -1.046 52.011 53.050 0.011 0.000 0.981 64 N CB 0.677 39.172 38.487 0.013 0.000 1.290 64 N HN -0.118 8.145 8.380 0.013 0.125 0.513 65 V N 6.628 126.546 119.914 0.007 0.000 2.415 65 V HA 0.060 4.346 4.120 0.005 -0.162 0.267 65 V C -0.288 175.809 176.094 0.005 0.000 1.042 65 V CA -0.330 61.974 62.300 0.005 0.000 1.000 65 V CB 0.158 31.984 31.823 0.004 0.000 1.015 65 V HN 0.154 8.348 8.190 0.007 0.000 0.478 66 L N 9.283 130.508 121.223 0.004 0.000 2.477 66 L HA -0.121 4.371 4.340 0.004 -0.151 0.272 66 L C -1.865 175.006 176.870 0.003 0.000 1.157 66 L CA 0.045 54.887 54.840 0.004 0.000 0.889 66 L CB 0.030 42.091 42.059 0.004 0.000 1.158 66 L HN -0.002 8.231 8.230 0.005 0.000 0.473 67 D N 8.744 129.146 120.400 0.002 0.000 2.396 67 D HA 0.347 4.988 4.640 0.002 0.000 0.225 67 D C -0.986 175.315 176.300 0.002 0.000 1.121 67 D CA -3.118 50.883 54.000 0.002 0.000 0.853 67 D CB 1.840 42.640 40.800 0.001 0.000 1.043 67 D HN -0.135 8.131 8.370 0.002 0.106 0.500 68 P HA -0.128 4.293 4.420 0.002 0.000 0.222 68 P C -0.583 176.717 177.300 0.001 0.000 1.147 68 P CA 1.239 64.340 63.100 0.002 0.000 0.790 68 P CB 0.108 31.808 31.700 0.002 0.000 0.780 69 A N -0.671 122.149 122.820 0.001 0.000 1.872 69 A HA -0.133 4.187 4.320 0.001 0.000 0.214 69 A C 1.768 179.352 177.584 0.001 0.000 1.187 69 A CA 2.222 54.260 52.037 0.001 0.000 0.614 69 A CB 0.115 19.116 19.000 0.001 0.000 0.826 69 A HN -0.165 8.110 8.150 0.001 -0.124 0.442 70 T N -3.754 110.800 114.554 0.001 0.000 3.065 70 T HA -0.148 4.202 4.350 0.000 0.000 0.252 70 T C 0.952 175.653 174.700 0.001 0.000 1.099 70 T CA -0.228 61.873 62.100 0.001 0.000 1.063 70 T CB 1.364 70.232 68.868 0.000 0.000 0.948 70 T HN -0.570 7.929 8.240 0.001 -0.258 0.506 71 N N 1.647 120.347 118.700 0.001 0.000 2.735 71 N HA -0.429 4.355 4.740 0.002 -0.043 0.248 71 N C -2.087 173.424 175.510 0.002 0.000 1.083 71 N CA 1.255 54.306 53.050 0.001 0.000 0.703 71 N CB -0.474 38.014 38.487 0.001 0.000 1.005 71 N HN 0.013 8.245 8.380 0.001 0.149 0.550 72 T N -4.486 110.069 114.554 0.002 0.000 2.879 72 T HA 0.280 4.631 4.350 0.002 0.000 0.290 72 T C -1.630 173.072 174.700 0.002 0.000 0.993 72 T CA -1.614 60.487 62.100 0.002 0.000 0.975 72 T CB 3.001 71.870 68.868 0.001 0.000 0.981 72 T HN -0.770 7.459 8.240 0.001 0.012 0.439 73 A N 5.082 127.904 122.820 0.003 0.000 2.354 73 A HA 0.164 4.641 4.320 0.004 -0.155 0.269 73 A C -0.845 176.741 177.584 0.003 0.000 1.109 73 A CA -0.885 51.154 52.037 0.004 0.000 0.800 73 A CB 0.971 19.974 19.000 0.005 0.000 1.045 73 A HN 0.456 8.607 8.150 0.003 0.000 0.489 74 K N 1.822 122.224 120.400 0.004 0.000 2.508 74 K HA 0.279 4.600 4.320 0.002 0.000 0.260 74 K C -2.248 174.354 176.600 0.004 0.000 0.949 74 K CA -1.320 54.968 56.287 0.003 0.000 0.834 74 K CB 3.220 35.721 32.500 0.001 0.000 1.365 74 K HN 0.397 8.538 8.250 0.005 0.113 0.437 75 K N 4.320 124.722 120.400 0.003 0.000 2.334 75 K HA 0.327 4.804 4.320 0.009 -0.152 0.265 75 K C -0.514 176.087 176.600 0.002 0.000 1.039 75 K CA -0.562 55.728 56.287 0.005 0.000 0.920 75 K CB 0.369 32.872 32.500 0.005 0.000 1.160 75 K HN 0.325 8.575 8.250 0.000 0.000 0.451 76 V N -0.681 119.235 119.914 0.004 0.000 2.864 76 V HA 0.486 4.606 4.120 -0.000 0.000 0.314 76 V C -1.177 174.920 176.094 0.005 0.000 1.073 76 V CA -2.880 59.421 62.300 0.003 0.000 0.956 76 V CB 3.523 35.347 31.823 0.002 0.000 1.023 76 V HN 0.052 8.246 8.190 0.006 0.000 0.435 77 K N 2.687 123.090 120.400 0.004 0.000 2.295 77 K HA 0.036 4.506 4.320 0.010 -0.144 0.270 77 K C -0.475 176.130 176.600 0.007 0.000 1.011 77 K CA -0.614 55.677 56.287 0.007 0.000 0.953 77 K CB 0.971 33.474 32.500 0.004 0.000 0.956 77 K HN -0.229 8.328 8.250 0.002 -0.306 0.477 78 I N 4.015 124.591 120.570 0.010 0.000 2.371 78 I HA -0.201 3.974 4.170 0.008 0.000 0.290 78 I C 0.237 176.358 176.117 0.007 0.000 1.028 78 I CA 0.920 62.226 61.300 0.009 0.000 1.345 78 I CB -0.219 37.787 38.000 0.011 0.000 1.407 78 I HN -0.210 8.007 8.210 0.012 0.000 0.501 79 L N 7.842 129.069 121.223 0.006 0.000 2.046 79 L HA 0.148 4.490 4.340 0.005 0.000 0.203 79 L C 0.146 177.019 176.870 0.005 0.000 1.111 79 L CA 1.837 56.680 54.840 0.005 0.000 0.769 79 L CB 0.685 42.746 42.059 0.004 0.000 0.914 79 L HN 0.715 8.948 8.230 0.005 0.000 0.448 80 E N -5.256 114.946 120.200 0.004 0.000 2.416 80 E HA 0.088 4.440 4.350 0.005 0.000 0.280 80 E C -2.150 174.452 176.600 0.004 0.000 1.055 80 E CA -1.959 54.444 56.400 0.004 0.000 0.825 80 E CB 1.700 31.403 29.700 0.004 0.000 1.312 80 E HN -0.665 7.697 8.360 0.004 0.000 0.452 81 I N -1.802 118.771 120.570 0.004 0.000 2.474 81 I HA 0.199 4.511 4.170 0.003 -0.141 0.287 81 I C -1.084 175.035 176.117 0.003 0.000 1.048 81 I CA -1.060 60.242 61.300 0.003 0.000 1.383 81 I CB -0.450 37.552 38.000 0.003 0.000 1.412 81 I HN 0.460 8.673 8.210 0.004 0.000 0.531 82 L N 4.358 125.583 121.223 0.003 0.000 2.453 82 L HA 0.283 4.624 4.340 0.002 0.000 0.190 82 L C 0.414 177.285 176.870 0.002 0.000 1.093 82 L CA 0.657 55.498 54.840 0.002 0.000 0.834 82 L CB 0.098 42.158 42.059 0.002 0.000 1.090 82 L HN 0.188 8.314 8.230 0.003 0.106 0.489 83 E N 0.921 121.122 120.200 0.002 0.000 2.070 83 E HA -0.073 4.278 4.350 0.002 0.000 0.282 83 E C -0.502 176.099 176.600 0.002 0.000 1.104 83 E CA -0.505 55.896 56.400 0.002 0.000 0.876 83 E CB 0.215 29.916 29.700 0.002 0.000 1.055 83 E HN -0.436 7.925 8.360 0.002 0.000 0.401 84 T N 8.512 123.067 114.554 0.002 0.000 2.784 84 T HA 0.002 4.353 4.350 0.002 0.000 0.291 84 T C -0.873 173.828 174.700 0.002 0.000 0.942 84 T CA -1.750 60.351 62.100 0.002 0.000 1.161 84 T CB 0.300 69.169 68.868 0.001 0.000 0.885 84 T HN 0.119 8.360 8.240 0.002 0.000 0.534 85 P HA 0.103 4.524 4.420 0.001 0.000 0.276 85 P C -0.391 176.910 177.300 0.001 0.000 1.261 85 P CA -0.929 62.172 63.100 0.001 0.000 0.800 85 P CB 0.853 32.554 31.700 0.002 0.000 1.066 86 A N -0.730 122.091 122.820 0.001 0.000 1.940 86 A HA -0.252 4.069 4.320 0.001 0.000 0.219 86 A C -0.311 177.273 177.584 0.001 0.000 1.176 86 A CA 2.647 54.685 52.037 0.001 0.000 0.631 86 A CB -0.187 18.813 19.000 0.001 0.000 0.814 86 A HN 0.352 8.503 8.150 0.001 0.000 0.446 87 N N -4.290 114.411 118.700 0.001 0.000 2.714 87 N HA 0.132 5.047 4.740 0.001 -0.174 0.298 87 N C 0.781 176.292 175.510 0.001 0.000 1.298 87 N CA -0.949 52.102 53.050 0.001 0.000 1.007 87 N CB -0.847 37.641 38.487 0.001 0.000 1.318 87 N HN 0.004 8.371 8.380 0.001 0.013 0.516 88 K N 1.396 121.796 120.400 0.001 0.000 2.032 88 K HA -0.395 3.926 4.320 0.002 0.000 0.209 88 K C 0.919 177.520 176.600 0.002 0.000 1.048 88 K CA 3.592 59.880 56.287 0.002 0.000 0.927 88 K CB -0.955 31.546 32.500 0.002 0.000 0.712 88 K HN -0.555 7.604 8.250 0.001 0.092 0.441 89 E N -0.942 119.259 120.200 0.001 0.000 2.265 89 E HA -0.220 4.130 4.350 0.002 0.000 0.196 89 E C 2.138 178.739 176.600 0.001 0.000 0.996 89 E CA 2.303 58.703 56.400 0.001 0.000 0.832 89 E CB -1.563 28.137 29.700 0.001 0.000 0.756 89 E HN 0.417 8.778 8.360 0.001 0.000 0.491 90 L N -1.238 119.986 121.223 0.001 0.000 2.127 90 L HA -0.049 4.292 4.340 0.001 0.000 0.203 90 L C 1.951 178.822 176.870 0.002 0.000 1.080 90 L CA 1.632 56.472 54.840 0.001 0.000 0.768 90 L CB -0.439 41.621 42.059 0.001 0.000 0.924 90 L HN -0.935 7.172 8.230 0.001 0.124 0.444 91 A N -0.849 121.972 122.820 0.002 0.000 2.076 91 A HA -0.322 4.047 4.320 0.003 -0.048 0.220 91 A C 2.103 179.689 177.584 0.004 0.000 1.160 91 A CA 2.761 54.800 52.037 0.003 0.000 0.653 91 A CB -0.890 18.111 19.000 0.003 0.000 0.801 91 A HN 0.170 8.321 8.150 0.002 0.000 0.455 92 R N -2.460 118.042 120.500 0.003 0.000 2.073 92 R HA -0.288 4.055 4.340 0.004 0.000 0.234 92 R C 1.923 178.226 176.300 0.004 0.000 1.134 92 R CA 2.378 58.480 56.100 0.004 0.000 0.952 92 R CB -0.261 30.041 30.300 0.003 0.000 0.850 92 R HN -0.364 7.877 8.270 0.003 0.030 0.433 93 R N -4.474 116.028 120.500 0.004 0.000 2.189 93 R HA -0.104 4.239 4.340 0.004 0.000 0.218 93 R C 0.687 176.990 176.300 0.005 0.000 1.074 93 R CA 0.640 56.743 56.100 0.004 0.000 0.991 93 R CB 0.303 30.604 30.300 0.002 0.000 0.883 93 R HN -0.604 7.584 8.270 0.003 0.084 0.457 94 G N -4.063 104.740 108.800 0.005 0.000 2.192 94 G HA2 -0.167 3.877 3.960 0.007 0.000 0.193 94 G HA3 -0.167 3.798 3.960 0.008 0.000 0.193 94 G C -0.287 174.616 174.900 0.005 0.000 0.999 94 G CA -0.556 44.548 45.100 0.006 0.000 0.659 94 G HN -0.476 7.646 8.290 0.004 0.171 0.503 95 I N 2.600 123.172 120.570 0.003 0.000 2.270 95 I HA -0.074 4.098 4.170 0.002 0.000 0.300 95 I C -0.709 175.409 176.117 0.002 0.000 1.186 95 I CA -1.161 60.140 61.300 0.002 0.000 1.431 95 I CB -2.419 35.582 38.000 0.000 0.000 1.485 95 I HN -0.276 7.936 8.210 0.003 0.000 0.650 96 I N 5.352 125.924 120.570 0.003 0.000 2.428 96 I HA 0.093 4.264 4.170 0.003 0.000 0.296 96 I C -0.870 175.249 176.117 0.003 0.000 0.985 96 I CA -1.292 60.010 61.300 0.003 0.000 1.260 96 I CB 1.540 39.543 38.000 0.004 0.000 1.389 96 I HN -0.699 7.513 8.210 0.004 0.000 0.484 97 I N 3.624 124.195 120.570 0.002 0.000 2.488 97 I HA 0.043 4.214 4.170 0.002 0.000 0.299 97 I C -1.000 175.118 176.117 0.002 0.000 0.984 97 I CA -1.722 59.580 61.300 0.002 0.000 1.250 97 I CB 3.048 41.049 38.000 0.002 0.000 1.389 97 I HN 0.122 8.333 8.210 0.002 0.000 0.488 98 R N 7.138 127.640 120.500 0.002 0.000 2.480 98 R HA -0.411 4.085 4.340 0.003 -0.154 0.303 98 R C 0.667 176.968 176.300 0.002 0.000 0.985 98 R CA 1.380 57.481 56.100 0.002 0.000 1.051 98 R CB -1.215 29.086 30.300 0.002 0.000 0.935 98 R HN 0.436 8.707 8.270 0.002 0.000 0.410 99 G N 5.836 114.637 108.800 0.002 0.000 2.229 99 G HA2 -0.332 3.630 3.960 0.002 0.000 0.189 99 G HA3 -0.332 3.629 3.960 0.002 0.000 0.189 99 G C -1.799 173.102 174.900 0.002 0.000 1.000 99 G CA -0.345 44.756 45.100 0.002 0.000 0.663 99 G HN 0.584 8.876 8.290 0.003 0.000 0.493 100 A N 1.768 124.590 122.820 0.002 0.000 2.331 100 A HA 0.097 4.418 4.320 0.002 0.000 0.283 100 A C -1.393 176.192 177.584 0.003 0.000 1.142 100 A CA -0.616 51.422 52.037 0.002 0.000 0.812 100 A CB 1.192 20.194 19.000 0.003 0.000 1.074 100 A HN -0.616 7.535 8.150 0.003 0.000 0.497 101 K N 2.845 123.246 120.400 0.002 0.000 2.270 101 K HA 0.235 4.676 4.320 0.003 -0.119 0.276 101 K C -0.555 176.047 176.600 0.003 0.000 1.023 101 K CA -0.193 56.096 56.287 0.003 0.000 0.955 101 K CB 0.841 33.342 32.500 0.002 0.000 0.975 101 K HN 0.304 8.556 8.250 0.002 0.000 0.471 102 I N 1.218 121.790 120.570 0.003 0.000 2.865 102 I HA 0.553 4.876 4.170 0.004 -0.152 0.302 102 I C -2.459 173.660 176.117 0.003 0.000 1.140 102 I CA -2.347 58.955 61.300 0.004 0.000 1.021 102 I CB 4.817 42.820 38.000 0.005 0.000 1.233 102 I HN 0.849 9.061 8.210 0.003 0.000 0.427 103 R N 4.842 125.344 120.500 0.004 0.000 2.445 103 R HA 0.667 5.143 4.340 0.003 -0.134 0.308 103 R C -0.541 175.761 176.300 0.004 0.000 0.961 103 R CA -1.174 54.928 56.100 0.003 0.000 0.862 103 R CB 3.072 33.374 30.300 0.003 0.000 1.144 103 R HN 0.537 8.809 8.270 0.004 0.000 0.447 104 T N 0.080 114.637 114.554 0.003 0.000 2.905 104 T HA 0.745 5.236 4.350 0.004 -0.139 0.283 104 T C -0.112 174.589 174.700 0.002 0.000 1.031 104 T CA -2.987 59.115 62.100 0.004 0.000 1.002 104 T CB 3.107 71.977 68.868 0.004 0.000 1.200 104 T HN 0.421 8.663 8.240 0.003 0.000 0.560 105 E N -0.707 119.494 120.200 0.002 0.000 2.338 105 E HA -0.253 4.097 4.350 0.001 0.000 0.197 105 E C 0.516 177.116 176.600 0.000 0.000 1.007 105 E CA 1.783 58.184 56.400 0.001 0.000 0.849 105 E CB -0.140 29.560 29.700 -0.000 0.000 0.774 105 E HN 0.242 8.603 8.360 0.003 0.000 0.506 106 A N -1.029 121.792 122.820 0.001 0.000 1.823 106 A HA 0.004 4.324 4.320 0.000 0.000 0.214 106 A C -0.002 177.582 177.584 0.001 0.000 1.225 106 A CA 1.212 53.249 52.037 0.001 0.000 0.604 106 A CB 0.851 19.851 19.000 0.001 0.000 0.878 106 A HN -0.640 7.475 8.150 0.002 0.037 0.450 107 G N -3.884 104.916 108.800 0.001 0.000 2.677 107 G HA2 0.057 4.018 3.960 0.001 0.000 0.283 107 G HA3 0.057 4.018 3.960 0.001 0.000 0.283 107 G C -3.072 171.829 174.900 0.002 0.000 1.221 107 G CA -0.204 44.897 45.100 0.001 0.000 0.851 107 G HN -0.674 7.617 8.290 0.002 0.000 0.504 108 L N 1.267 122.491 121.223 0.002 0.000 2.410 108 L HA 0.308 4.776 4.340 0.002 -0.127 0.273 108 L C -1.512 175.359 176.870 0.002 0.000 1.144 108 L CA -0.174 54.667 54.840 0.002 0.000 0.863 108 L CB 0.866 42.925 42.059 0.002 0.000 1.140 108 L HN 0.108 8.339 8.230 0.001 0.000 0.463 109 A N 6.533 129.354 122.820 0.003 0.000 2.423 109 A HA 0.653 5.096 4.320 0.003 -0.122 0.304 109 A C -2.774 174.812 177.584 0.003 0.000 1.104 109 A CA -2.079 49.960 52.037 0.003 0.000 0.757 109 A CB 4.047 23.049 19.000 0.003 0.000 1.313 109 A HN 0.762 8.913 8.150 0.003 0.000 0.423 110 V N 1.342 121.257 119.914 0.003 0.000 2.398 110 V HA 0.520 4.766 4.120 0.003 -0.125 0.286 110 V C -1.126 174.970 176.094 0.004 0.000 1.026 110 V CA -3.032 59.270 62.300 0.003 0.000 0.868 110 V CB 2.968 34.792 31.823 0.003 0.000 0.982 110 V HN 0.392 8.584 8.190 0.003 0.000 0.443 111 V N 6.617 126.533 119.914 0.004 0.000 2.458 111 V HA 0.055 4.313 4.120 0.005 -0.136 0.287 111 V C -0.389 175.707 176.094 0.004 0.000 1.009 111 V CA 0.191 62.493 62.300 0.004 0.000 1.091 111 V CB -0.756 31.070 31.823 0.005 0.000 0.960 111 V HN 0.303 8.495 8.190 0.004 0.000 0.476 112 T N 3.408 117.965 114.554 0.004 0.000 3.085 112 T HA 0.269 4.620 4.350 0.003 0.000 0.264 112 T C 0.191 174.893 174.700 0.004 0.000 1.019 112 T CA -0.755 61.347 62.100 0.004 0.000 0.910 112 T CB 0.540 69.410 68.868 0.004 0.000 1.059 112 T HN 0.620 8.756 8.240 0.005 0.106 0.542 113 S N 2.409 118.112 115.700 0.005 0.000 2.671 113 S HA 0.234 4.707 4.470 0.004 0.000 0.277 113 S C -1.645 172.958 174.600 0.005 0.000 1.165 113 S CA -0.965 57.237 58.200 0.005 0.000 0.822 113 S CB 2.650 65.853 63.200 0.006 0.000 1.150 113 S HN -0.701 7.555 8.310 0.005 0.057 0.479 114 R N 0.433 120.936 120.500 0.004 0.000 2.615 114 R HA 0.208 4.550 4.340 0.003 0.000 0.270 114 R C -1.672 174.631 176.300 0.005 0.000 1.081 114 R CA -1.838 54.264 56.100 0.003 0.000 1.154 114 R CB -1.699 28.602 30.300 0.002 0.000 1.063 114 R HN 0.165 8.438 8.270 0.004 0.000 0.519 115 P HA -0.091 4.334 4.420 0.008 0.000 0.263 115 P C -0.391 176.912 177.300 0.005 0.000 1.195 115 P CA 0.411 63.514 63.100 0.005 0.000 0.762 115 P CB -0.146 31.556 31.700 0.003 0.000 0.799 116 G N 3.783 112.589 108.800 0.010 0.000 2.651 116 G HA2 -0.070 3.894 3.960 0.008 0.000 0.260 116 G HA3 -0.070 3.900 3.960 0.018 0.000 0.260 116 G C 1.160 176.063 174.900 0.004 0.000 1.216 116 G CA -0.790 44.316 45.100 0.011 0.000 0.913 116 G HN -0.275 7.889 8.290 0.013 0.134 0.535 117 Q N -0.166 119.635 119.800 0.002 0.000 2.226 117 Q HA -0.198 4.125 4.340 -0.028 0.000 0.204 117 Q C 0.715 176.692 176.000 -0.037 0.000 0.975 117 Q CA 2.828 58.620 55.803 -0.019 0.000 0.866 117 Q CB -0.262 28.466 28.738 -0.017 0.000 0.915 117 Q HN 0.519 8.794 8.270 0.008 0.000 0.440 118 D N -3.115 117.294 120.400 0.015 0.000 2.347 118 D HA -0.014 4.623 4.640 -0.005 0.000 0.215 118 D C 0.318 176.646 176.300 0.046 0.000 0.976 118 D CA -0.046 53.993 54.000 0.065 0.000 0.884 118 D CB -0.326 40.581 40.800 0.179 0.000 0.915 118 D HN -0.053 8.316 8.370 0.035 0.022 0.526 119 G N -1.061 107.750 108.800 0.018 0.000 2.212 119 G HA2 -0.291 3.724 3.960 0.008 0.000 0.255 119 G HA3 -0.291 3.682 3.960 0.020 0.000 0.255 119 G C -1.624 173.296 174.900 0.032 0.000 1.062 119 G CA -0.049 45.063 45.100 0.020 0.000 0.815 119 G HN -0.207 7.876 8.290 0.005 0.209 0.497 120 V N 0.026 119.961 119.914 0.034 0.000 2.311 120 V HA 0.583 4.923 4.120 0.033 -0.200 0.275 120 V C -1.078 175.029 176.094 0.022 0.000 1.022 120 V CA -2.651 59.669 62.300 0.033 0.000 0.830 120 V CB 0.733 32.581 31.823 0.043 0.000 1.012 120 V HN -0.567 7.642 8.190 0.032 0.000 0.452 121 I N 10.975 131.556 120.570 0.017 0.000 2.301 121 I HA 0.065 4.242 4.170 0.011 0.000 0.292 121 I C -0.699 175.425 176.117 0.011 0.000 1.046 121 I CA -1.555 59.752 61.300 0.012 0.000 1.282 121 I CB -0.091 37.915 38.000 0.010 0.000 1.409 121 I HN -0.054 8.167 8.210 0.018 0.000 0.484 122 N N 8.968 127.674 118.700 0.010 0.000 2.454 122 N HA -0.157 4.723 4.740 0.010 -0.134 0.260 122 N C -0.913 174.601 175.510 0.007 0.000 1.218 122 N CA 0.701 53.757 53.050 0.009 0.000 0.904 122 N CB 0.352 38.844 38.487 0.008 0.000 1.065 122 N HN 0.499 8.885 8.380 0.010 0.000 0.462 123 A N 2.583 125.407 122.820 0.007 0.000 2.479 123 A HA 0.615 5.153 4.320 0.005 -0.215 0.296 123 A C -2.424 175.162 177.584 0.005 0.000 1.121 123 A CA -1.631 50.409 52.037 0.005 0.000 0.743 123 A CB 4.159 23.163 19.000 0.006 0.000 1.323 123 A HN 0.458 8.479 8.150 0.007 0.133 0.415 124 V N -0.831 119.085 119.914 0.004 0.000 2.588 124 V HA 0.638 4.988 4.120 0.003 -0.227 0.304 124 V C -0.586 175.510 176.094 0.003 0.000 1.042 124 V CA -1.872 60.430 62.300 0.003 0.000 0.877 124 V CB 3.718 35.543 31.823 0.003 0.000 0.996 124 V HN 0.384 8.474 8.190 0.004 0.102 0.425 125 L N 7.111 128.336 121.223 0.003 0.000 2.455 125 L HA -0.055 4.460 4.340 0.002 -0.174 0.272 125 L C 0.476 177.347 176.870 0.002 0.000 1.174 125 L CA 1.156 55.998 54.840 0.002 0.000 0.869 125 L CB 0.058 42.118 42.059 0.002 0.000 1.130 125 L HN -0.138 8.093 8.230 0.003 0.000 0.474 126 L N 2.425 123.649 121.223 0.002 0.000 2.599 126 L HA -0.077 4.264 4.340 0.002 0.000 0.230 126 L C 0.322 177.193 176.870 0.001 0.000 1.141 126 L CA 0.308 55.149 54.840 0.002 0.000 0.877 126 L CB -0.242 41.818 42.059 0.002 0.000 1.009 126 L HN 0.294 8.525 8.230 0.002 0.000 0.447 127 K N -5.631 114.770 120.400 0.001 0.000 3.341 127 K HA -0.296 4.025 4.320 0.001 0.000 0.305 127 K C -1.343 175.258 176.600 0.001 0.000 1.270 127 K CA 1.231 57.519 56.287 0.001 0.000 0.897 127 K CB -2.154 30.346 32.500 0.001 0.000 1.264 127 K HN 0.409 8.586 8.250 0.001 0.074 0.468 128 N N -4.777 113.923 118.700 0.001 0.000 3.348 128 N HA 0.035 4.775 4.740 0.001 0.000 0.233 128 N C -2.514 172.997 175.510 0.001 0.000 1.440 128 N CA -1.067 51.984 53.050 0.001 0.000 0.887 128 N CB 1.173 39.661 38.487 0.001 0.000 1.410 128 N HN -0.565 7.754 8.380 0.001 0.061 0.502 129 E N -1.289 118.912 120.200 0.001 0.000 2.104 129 E HA 0.030 4.380 4.350 0.001 0.000 0.278 129 E C -0.770 175.831 176.600 0.001 0.000 1.127 129 E CA -0.305 56.095 56.400 0.001 0.000 0.897 129 E CB -0.551 29.150 29.700 0.001 0.000 1.043 129 E HN 0.193 8.554 8.360 0.001 0.000 0.410 130 S N 3.972 119.672 115.700 0.001 0.000 2.481 130 S HA -0.107 4.364 4.470 0.001 0.000 0.282 130 S C 0.394 174.995 174.600 0.001 0.000 1.243 130 S CA 0.173 58.373 58.200 0.001 0.000 1.078 130 S CB 0.495 63.696 63.200 0.001 0.000 0.916 130 S HN 0.129 8.440 8.310 0.001 0.000 0.495 131 Q N 6.506 126.307 119.800 0.001 0.000 2.244 131 Q HA -0.184 4.157 4.340 0.001 0.000 0.276 131 Q C -0.098 175.902 176.000 0.001 0.000 1.122 131 Q CA 0.755 56.558 55.803 0.001 0.000 0.920 131 Q CB 0.366 29.104 28.738 0.001 0.000 1.186 131 Q HN 0.372 8.642 8.270 0.001 0.000 0.393 132 R N 7.566 128.067 120.500 0.001 0.000 2.419 132 R HA 0.102 4.443 4.340 0.001 0.000 0.305 132 R C -1.085 175.215 176.300 0.001 0.000 1.242 132 R CA -0.394 55.707 56.100 0.001 0.000 1.105 132 R CB -1.036 29.265 30.300 0.001 0.000 1.116 132 R HN 0.409 8.680 8.270 0.001 0.000 0.523 133 S N 0.000 115.700 115.700 0.001 0.000 2.498 133 S HA 0.000 4.470 4.470 0.001 0.000 0.327 133 S CA 0.000 58.200 58.200 0.001 0.000 1.107 133 S CB 0.000 63.200 63.200 0.001 0.000 0.593 133 S HN 0.000 8.310 8.310 0.001 0.000 0.517