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 1tm9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEQNNIKEQL ISFFNQACST HQERLDFICS TRESDTFSSV DVPLEPIKNI DATA SEQUENCE IEITKDENQQ IEITKIAVNN IKTLSSVGAT GQYMASFFST NSEPAIIFCV DATA SEQUENCE IYFLYHFGFL KDNNKKQIIK KAYETIADNI ADYLNEN 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 4.475 4.480 -0.009 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 E N -0.974 119.216 120.200 -0.016 0.000 2.421 2 E HA 0.186 4.528 4.350 -0.014 0.000 0.276 2 E C -2.237 174.351 176.600 -0.020 0.000 1.154 2 E CA -0.538 55.852 56.400 -0.016 0.000 0.883 2 E CB 1.933 31.624 29.700 -0.016 0.000 1.429 2 E HN -0.027 8.323 8.360 -0.018 0.000 0.436 3 Q N -0.027 119.761 119.800 -0.020 0.000 2.450 3 Q HA -0.043 4.285 4.340 -0.021 0.000 0.294 3 Q C -1.443 174.539 176.000 -0.030 0.000 1.129 3 Q CA 1.941 57.730 55.803 -0.023 0.000 0.970 3 Q CB 0.446 29.171 28.738 -0.021 0.000 1.294 3 Q HN 0.363 8.622 8.270 -0.018 0.000 0.453 4 N N -1.539 117.141 118.700 -0.033 0.000 4.173 4 N HA 0.119 4.831 4.740 -0.048 0.000 0.218 4 N C -2.418 173.066 175.510 -0.044 0.000 1.312 4 N CA -0.481 52.542 53.050 -0.045 0.000 0.834 4 N CB 1.768 40.223 38.487 -0.053 0.000 1.467 4 N HN 0.370 8.733 8.380 -0.029 0.000 0.468 5 N N -3.037 115.629 118.700 -0.056 0.000 3.340 5 N HA 0.025 4.739 4.740 -0.043 0.000 0.361 5 N C -1.114 174.360 175.510 -0.061 0.000 1.362 5 N CA -0.311 52.710 53.050 -0.048 0.000 0.857 5 N CB -0.156 38.311 38.487 -0.033 0.000 2.069 5 N HN -0.203 8.135 8.380 -0.071 0.000 0.421 6 I N 1.817 122.363 120.570 -0.040 0.000 2.094 6 I HA -0.543 3.614 4.170 -0.021 0.000 0.236 6 I C 1.910 177.991 176.117 -0.060 0.000 1.016 6 I CA 3.500 64.781 61.300 -0.033 0.000 1.294 6 I CB -1.436 36.556 38.000 -0.013 0.000 1.006 6 I HN 0.285 8.479 8.210 -0.027 0.000 0.397 7 K N -0.687 119.676 120.400 -0.061 0.000 2.049 7 K HA -0.532 3.740 4.320 -0.080 0.000 0.219 7 K C 1.740 178.278 176.600 -0.102 0.000 1.056 7 K CA 3.518 59.757 56.287 -0.080 0.000 0.946 7 K CB -0.658 31.795 32.500 -0.079 0.000 0.723 7 K HN 0.123 8.420 8.250 -0.051 -0.077 0.453 8 E N -1.719 118.417 120.200 -0.107 0.000 2.038 8 E HA -0.385 3.896 4.350 -0.115 0.000 0.195 8 E C 2.299 178.760 176.600 -0.232 0.000 1.000 8 E CA 3.088 59.407 56.400 -0.135 0.000 0.803 8 E CB -0.496 29.135 29.700 -0.115 0.000 0.750 8 E HN -0.503 7.742 8.360 -0.090 0.061 0.448 9 Q N -1.404 118.232 119.800 -0.272 0.000 2.173 9 Q HA -0.350 3.531 4.340 -0.765 0.000 0.208 9 Q C 2.862 178.477 176.000 -0.642 0.000 0.989 9 Q CA 3.268 58.741 55.803 -0.549 0.000 0.872 9 Q CB -0.142 28.441 28.738 -0.258 0.000 0.909 9 Q HN 0.396 8.370 8.270 -0.183 0.186 0.420 10 L N -1.633 119.477 121.223 -0.189 0.000 1.988 10 L HA -0.419 4.047 4.340 0.211 0.000 0.207 10 L C 2.179 179.055 176.870 0.011 0.000 1.071 10 L CA 3.016 57.861 54.840 0.008 0.000 0.744 10 L CB -0.606 41.452 42.059 -0.002 0.000 0.893 10 L HN 0.027 8.070 8.230 -0.136 0.105 0.433 11 I N -0.843 119.690 120.570 -0.061 0.000 2.068 11 I HA -0.670 3.527 4.170 0.045 0.000 0.238 11 I C 1.746 177.888 176.117 0.042 0.000 1.046 11 I CA 4.880 66.181 61.300 0.000 0.000 1.306 11 I CB -0.583 37.391 38.000 -0.043 0.000 1.023 11 I HN 0.010 8.160 8.210 -0.101 0.000 0.399 12 S N -0.530 115.105 115.700 -0.107 0.000 2.434 12 S HA -0.510 3.933 4.470 -0.044 0.000 0.240 12 S C 2.036 176.664 174.600 0.047 0.000 1.052 12 S CA 4.367 62.497 58.200 -0.116 0.000 1.198 12 S CB -0.159 62.849 63.200 -0.320 0.000 1.124 12 S HN 0.113 8.353 8.310 -0.182 -0.039 0.426 13 F N 0.006 120.004 119.950 0.081 0.000 2.024 13 F HA -0.402 4.157 4.527 0.054 0.000 0.296 13 F C 2.575 178.444 175.800 0.115 0.000 1.137 13 F CA 1.896 59.947 58.000 0.085 0.000 1.200 13 F CB -1.216 37.837 39.000 0.090 0.000 0.954 13 F HN -0.715 7.202 8.300 -0.638 0.000 0.497 14 F N 0.483 120.568 119.950 0.224 0.000 2.063 14 F HA -0.625 3.979 4.527 0.128 0.000 0.298 14 F C 1.416 177.264 175.800 0.079 0.000 1.105 14 F CA 4.115 62.188 58.000 0.122 0.000 1.215 14 F CB -0.105 38.942 39.000 0.078 0.000 0.972 14 F HN 0.237 8.858 8.300 0.535 0.000 0.483 15 N N -3.349 115.493 118.700 0.238 0.000 2.205 15 N HA -0.316 4.463 4.740 0.065 0.000 0.186 15 N C 0.797 176.317 175.510 0.016 0.000 1.015 15 N CA 2.171 55.277 53.050 0.094 0.000 0.862 15 N CB 0.221 38.766 38.487 0.098 0.000 0.986 15 N HN 0.367 8.809 8.380 0.318 0.129 0.429 16 Q N -3.952 115.887 119.800 0.064 0.000 2.244 16 Q HA -0.001 4.356 4.340 0.027 0.000 0.239 16 Q C -0.764 175.253 176.000 0.029 0.000 0.890 16 Q CA -0.025 55.812 55.803 0.056 0.000 0.964 16 Q CB -0.669 28.136 28.738 0.112 0.000 1.076 16 Q HN 0.137 8.232 8.270 0.129 0.253 0.447 17 A N -1.407 121.390 122.820 -0.039 0.000 1.791 17 A HA 0.354 4.663 4.320 -0.018 0.000 0.177 17 A C -0.092 177.439 177.584 -0.088 0.000 1.851 17 A CA 0.612 52.610 52.037 -0.064 0.000 1.130 17 A CB 0.861 19.806 19.000 -0.091 0.000 0.958 17 A HN -0.041 7.893 8.150 -0.087 0.163 0.637 18 C N -3.149 116.037 119.300 -0.190 0.000 2.978 18 C HA -0.097 4.411 4.460 0.079 0.000 0.253 18 C C -0.228 174.720 174.990 -0.070 0.000 1.533 18 C CA 0.147 59.120 59.018 -0.075 0.000 1.858 18 C CB 1.517 29.149 27.740 -0.181 0.000 2.015 18 C HN -0.272 7.725 8.230 -0.389 0.000 0.643 19 S N -0.648 115.009 115.700 -0.071 0.000 3.799 19 S HA 0.240 4.664 4.470 -0.077 0.000 0.170 19 S C 0.793 175.300 174.600 -0.155 0.000 0.840 19 S CA 0.273 58.423 58.200 -0.083 0.000 1.025 19 S CB 1.804 64.983 63.200 -0.034 0.000 1.455 19 S HN -0.107 8.243 8.310 -0.070 -0.082 0.804 20 T N 0.748 115.216 114.554 -0.144 0.000 2.801 20 T HA 0.181 4.396 4.350 -0.225 0.000 0.324 20 T C 1.035 175.573 174.700 -0.271 0.000 1.088 20 T CA -0.635 61.354 62.100 -0.184 0.000 0.975 20 T CB 1.450 70.269 68.868 -0.081 0.000 1.316 20 T HN 0.434 9.083 8.240 -0.095 -0.466 0.533 21 H N -0.493 118.530 119.070 -0.079 0.000 2.337 21 H HA -0.007 4.496 4.556 -0.087 0.000 0.311 21 H C 2.399 177.636 175.328 -0.152 0.000 1.054 21 H CA 3.423 59.418 56.048 -0.089 0.000 1.385 21 H CB 0.159 29.898 29.762 -0.039 0.000 1.437 21 H HN 0.219 8.507 8.280 0.012 0.000 0.553 22 Q N -1.220 118.589 119.800 0.015 0.000 2.290 22 Q HA -0.415 3.897 4.340 -0.046 0.000 0.211 22 Q C 2.254 178.139 176.000 -0.192 0.000 0.991 22 Q CA 3.205 58.970 55.803 -0.064 0.000 0.893 22 Q CB -0.692 28.024 28.738 -0.037 0.000 0.913 22 Q HN 0.466 8.777 8.270 0.068 0.000 0.428 23 E N -0.196 119.837 120.200 -0.278 0.000 2.113 23 E HA -0.510 3.671 4.350 -0.283 0.000 0.210 23 E C 2.138 178.133 176.600 -1.008 0.000 1.040 23 E CA 3.285 59.350 56.400 -0.558 0.000 0.847 23 E CB -0.468 28.843 29.700 -0.648 0.000 0.755 23 E HN -0.478 7.724 8.360 -0.205 0.035 0.459 24 R N -1.575 118.396 120.500 -0.881 0.000 2.132 24 R HA -0.391 3.368 4.340 -0.968 0.000 0.233 24 R C 2.298 178.400 176.300 -0.329 0.000 1.125 24 R CA 3.727 59.439 56.100 -0.647 0.000 0.914 24 R CB -0.319 29.794 30.300 -0.313 0.000 0.845 24 R HN -0.149 7.767 8.270 -0.605 -0.009 0.431 25 L N -4.150 116.928 121.223 -0.242 0.000 2.263 25 L HA -0.309 3.927 4.340 -0.172 0.000 0.216 25 L C 2.098 178.903 176.870 -0.108 0.000 1.111 25 L CA 2.536 57.277 54.840 -0.164 0.000 0.773 25 L CB -0.979 41.000 42.059 -0.133 0.000 0.906 25 L HN -0.347 7.748 8.230 -0.226 0.000 0.439 26 D N -1.542 118.801 120.400 -0.095 0.000 2.213 26 D HA -0.061 4.579 4.640 0.002 0.000 0.205 26 D C 1.904 178.358 176.300 0.257 0.000 0.961 26 D CA 2.882 56.907 54.000 0.042 0.000 0.853 26 D CB 0.295 41.130 40.800 0.059 0.000 0.967 26 D HN -0.167 7.955 8.370 -0.209 0.122 0.496 27 F N -0.146 119.825 119.950 0.036 0.000 2.039 27 F HA -0.287 4.363 4.527 0.206 0.000 0.294 27 F C 2.630 178.464 175.800 0.056 0.000 1.130 27 F CA 1.219 59.306 58.000 0.146 0.000 1.189 27 F CB -0.967 38.155 39.000 0.204 0.000 0.983 27 F HN 0.165 8.302 8.300 0.104 0.226 0.471 28 I N -4.332 116.352 120.570 0.189 0.000 2.191 28 I HA -0.517 3.610 4.170 -0.071 0.000 0.248 28 I C 1.980 178.072 176.117 -0.043 0.000 1.061 28 I CA 3.373 64.669 61.300 -0.007 0.000 1.329 28 I CB -1.058 36.900 38.000 -0.071 0.000 1.024 28 I HN -0.022 8.289 8.210 0.169 0.000 0.423 29 C N -1.461 117.850 119.300 0.018 0.000 3.096 29 C HA -0.211 4.249 4.460 -0.001 0.000 0.284 29 C C 1.720 176.738 174.990 0.047 0.000 1.379 29 C CA 2.706 61.732 59.018 0.013 0.000 1.686 29 C CB 1.040 28.775 27.740 -0.007 0.000 2.129 29 C HN -0.489 7.762 8.230 0.048 0.008 0.586 30 S N 0.536 116.289 115.700 0.088 0.000 2.393 30 S HA -0.434 4.247 4.470 0.054 -0.179 0.234 30 S C 1.887 176.540 174.600 0.089 0.000 1.064 30 S CA 3.926 62.183 58.200 0.095 0.000 1.088 30 S CB -0.071 63.227 63.200 0.162 0.000 0.939 30 S HN 0.432 8.714 8.310 0.103 0.090 0.448 31 T N 1.895 116.523 114.554 0.122 0.000 2.580 31 T HA -0.318 4.151 4.350 0.198 0.000 0.265 31 T C 1.569 176.397 174.700 0.214 0.000 1.063 31 T CA 3.959 66.140 62.100 0.135 0.000 1.170 31 T CB -0.078 68.783 68.868 -0.013 0.000 0.863 31 T HN 0.458 8.653 8.240 0.167 0.145 0.418 32 R N 0.159 120.702 120.500 0.073 0.000 4.263 32 R HA -0.057 4.511 4.340 0.380 0.000 0.248 32 R C -1.241 175.148 176.300 0.147 0.000 1.796 32 R CA -0.196 56.007 56.100 0.171 0.000 1.518 32 R CB -1.608 28.731 30.300 0.066 0.000 1.342 32 R HN -0.593 7.640 8.270 -0.061 0.000 0.706 33 E N -3.647 116.618 120.200 0.107 0.000 3.545 33 E HA 0.062 4.437 4.350 0.042 0.000 0.137 33 E C -1.514 175.050 176.600 -0.059 0.000 0.961 33 E CA -0.088 56.329 56.400 0.027 0.000 1.550 33 E CB 0.128 29.841 29.700 0.022 0.000 1.080 33 E HN -0.326 8.003 8.360 0.109 0.096 0.368 34 S N -0.301 115.289 115.700 -0.183 0.000 3.541 34 S HA -0.003 4.360 4.470 -0.178 0.000 0.180 34 S C -0.963 173.377 174.600 -0.433 0.000 0.887 34 S CA 0.308 58.329 58.200 -0.299 0.000 1.264 34 S CB 0.896 63.893 63.200 -0.339 0.000 0.873 34 S HN -0.539 7.638 8.310 -0.221 0.000 0.809 35 D N -2.059 117.888 120.400 -0.755 0.000 1.671 35 D HA 0.027 4.356 4.640 -0.518 0.000 0.578 35 D C -0.071 175.777 176.300 -0.753 0.000 1.050 35 D CA 1.356 54.987 54.000 -0.614 0.000 1.185 35 D CB 0.818 41.439 40.800 -0.298 0.000 2.086 35 D HN -0.089 7.692 8.370 -0.982 0.000 0.429 36 T N 0.578 114.774 114.554 -0.597 0.000 3.014 36 T HA 0.151 4.451 4.350 -0.082 0.000 0.250 36 T C -0.045 174.582 174.700 -0.123 0.000 1.060 36 T CA -0.181 61.758 62.100 -0.268 0.000 1.040 36 T CB 1.226 69.990 68.868 -0.173 0.000 0.971 36 T HN -0.229 7.708 8.240 -0.504 0.000 0.497 37 F N -3.793 116.046 119.950 -0.185 0.000 2.973 37 F HA -0.295 4.168 4.527 -0.107 0.000 0.299 37 F C -0.366 174.936 175.800 -0.830 0.000 0.737 37 F CA 1.001 58.831 58.000 -0.283 0.000 1.151 37 F CB -2.103 36.843 39.000 -0.090 0.000 1.440 37 F HN -0.701 7.168 8.300 -0.718 0.000 0.367 38 S N -2.704 112.749 115.700 -0.413 0.000 2.666 38 S HA 0.070 4.131 4.470 -0.682 0.000 0.239 38 S C -0.000 174.458 174.600 -0.237 0.000 1.031 38 S CA -0.649 57.296 58.200 -0.425 0.000 1.015 38 S CB 0.193 63.221 63.200 -0.287 0.000 0.981 38 S HN 0.068 8.145 8.310 -0.283 0.063 0.547 39 S N 0.205 115.786 115.700 -0.199 0.000 2.540 39 S HA 0.063 4.469 4.470 -0.106 0.000 0.218 39 S C 0.314 174.857 174.600 -0.095 0.000 0.977 39 S CA -0.444 57.679 58.200 -0.127 0.000 0.918 39 S CB 0.105 63.232 63.200 -0.121 0.000 0.806 39 S HN -0.044 8.130 8.310 -0.227 0.000 0.496 40 V N 3.535 123.387 119.914 -0.104 0.000 3.552 40 V HA -0.342 3.753 4.120 -0.041 0.000 0.296 40 V C 0.853 176.927 176.094 -0.034 0.000 1.193 40 V CA 1.812 64.080 62.300 -0.053 0.000 1.314 40 V CB 0.448 32.259 31.823 -0.021 0.000 1.053 40 V HN -0.558 7.484 8.190 -0.159 0.052 0.507 41 D N 3.832 124.227 120.400 -0.009 0.000 2.736 41 D HA -0.179 4.478 4.640 0.029 0.000 0.228 41 D C -1.498 174.820 176.300 0.031 0.000 1.077 41 D CA 1.057 55.085 54.000 0.046 0.000 1.096 41 D CB -1.753 39.139 40.800 0.153 0.000 1.138 41 D HN 0.441 8.815 8.370 0.007 0.000 0.461 42 V N 0.776 120.690 119.914 0.001 0.000 3.036 42 V HA 0.219 4.348 4.120 0.014 0.000 0.288 42 V C -3.012 173.094 176.094 0.020 0.000 1.407 42 V CA -3.303 59.002 62.300 0.009 0.000 0.983 42 V CB 4.232 36.041 31.823 -0.024 0.000 1.128 42 V HN 0.032 8.164 8.190 -0.005 0.055 0.439 43 P HA 0.238 4.659 4.420 0.002 0.000 0.279 43 P C 0.041 177.356 177.300 0.025 0.000 1.239 43 P CA -0.864 62.243 63.100 0.011 0.000 0.789 43 P CB 1.341 33.044 31.700 0.005 0.000 0.933 44 L N 2.488 123.718 121.223 0.011 0.000 2.341 44 L HA -0.181 4.188 4.340 0.049 0.000 0.214 44 L C 2.173 179.041 176.870 -0.003 0.000 1.115 44 L CA 2.722 57.572 54.840 0.016 0.000 0.820 44 L CB -0.214 41.843 42.059 -0.004 0.000 0.944 44 L HN 0.149 8.377 8.230 -0.003 0.000 0.452 45 E N 0.389 120.582 120.200 -0.012 0.000 2.033 45 E HA -0.220 4.109 4.350 -0.036 0.000 0.199 45 E C -0.804 175.761 176.600 -0.059 0.000 1.011 45 E CA 4.707 61.089 56.400 -0.030 0.000 0.815 45 E CB -1.910 27.779 29.700 -0.019 0.000 0.755 45 E HN 0.450 8.779 8.360 -0.007 0.026 0.451 46 P HA -0.026 4.510 4.420 -0.126 -0.191 0.216 46 P C 1.469 178.732 177.300 -0.060 0.000 1.156 46 P CA 1.965 65.035 63.100 -0.049 0.000 0.855 46 P CB 0.234 31.961 31.700 0.045 0.000 0.786 47 I N -1.311 119.274 120.570 0.026 0.000 2.315 47 I HA -0.548 3.711 4.170 0.149 0.000 0.251 47 I C 1.757 177.872 176.117 -0.003 0.000 1.125 47 I CA 2.797 64.153 61.300 0.095 0.000 1.392 47 I CB -1.191 36.932 38.000 0.204 0.000 1.065 47 I HN -0.518 7.715 8.210 0.039 0.000 0.424 48 K N -1.086 119.276 120.400 -0.063 0.000 2.211 48 K HA -0.385 3.862 4.320 -0.122 0.000 0.204 48 K C 2.431 178.907 176.600 -0.207 0.000 1.047 48 K CA 3.489 59.704 56.287 -0.121 0.000 0.935 48 K CB -0.405 32.042 32.500 -0.089 0.000 0.728 48 K HN 0.323 8.332 8.250 -0.048 0.211 0.452 49 N N -0.583 117.927 118.700 -0.317 0.000 2.250 49 N HA -0.201 4.271 4.740 -0.447 0.000 0.181 49 N C 1.657 176.987 175.510 -0.300 0.000 1.017 49 N CA 2.953 55.662 53.050 -0.569 0.000 0.866 49 N CB 0.183 37.755 38.487 -1.525 0.000 0.985 49 N HN 0.249 8.273 8.380 -0.298 0.178 0.429 50 I N -4.881 115.630 120.570 -0.098 0.000 3.564 50 I HA -0.048 4.227 4.170 0.175 0.000 0.294 50 I C 0.020 176.130 176.117 -0.011 0.000 1.289 50 I CA 1.747 63.106 61.300 0.099 0.000 1.325 50 I CB 0.153 38.312 38.000 0.265 0.000 1.039 50 I HN -0.644 7.410 8.210 -0.091 0.102 0.474 51 I N 0.028 120.508 120.570 -0.149 0.000 3.339 51 I HA -0.115 3.842 4.170 -0.355 0.000 0.285 51 I C -0.232 175.693 176.117 -0.321 0.000 1.201 51 I CA 1.234 62.311 61.300 -0.373 0.000 1.434 51 I CB 1.282 38.897 38.000 -0.643 0.000 1.152 51 I HN -0.676 7.302 8.210 -0.166 0.132 0.443 52 E N -1.378 118.700 120.200 -0.205 0.000 2.351 52 E HA -0.043 4.227 4.350 -0.133 0.000 0.236 52 E C -0.714 175.846 176.600 -0.068 0.000 1.341 52 E CA 0.936 57.259 56.400 -0.129 0.000 1.579 52 E CB -1.016 28.619 29.700 -0.108 0.000 1.393 52 E HN -0.482 7.762 8.360 -0.194 0.000 0.438 53 I N -1.610 118.924 120.570 -0.061 0.000 3.971 53 I HA 0.074 4.248 4.170 0.005 0.000 0.303 53 I C 0.059 176.164 176.117 -0.021 0.000 1.233 53 I CA 0.150 61.443 61.300 -0.013 0.000 1.346 53 I CB 2.294 40.308 38.000 0.023 0.000 1.273 53 I HN -0.593 7.458 8.210 -0.099 0.100 0.448 54 T N -2.785 111.742 114.554 -0.045 0.000 3.244 54 T HA 0.095 4.431 4.350 -0.022 0.000 0.254 54 T C 0.057 174.747 174.700 -0.017 0.000 1.024 54 T CA -0.295 61.783 62.100 -0.036 0.000 0.920 54 T CB 0.231 69.060 68.868 -0.066 0.000 1.042 54 T HN -0.624 7.570 8.240 -0.076 0.000 0.572 55 K N 0.511 120.901 120.400 -0.016 0.000 2.708 55 K HA 0.073 4.404 4.320 0.018 0.000 0.219 55 K C -1.132 175.473 176.600 0.008 0.000 1.068 55 K CA 0.342 56.630 56.287 0.003 0.000 1.212 55 K CB -0.073 32.425 32.500 -0.004 0.000 0.978 55 K HN -0.286 7.858 8.250 -0.025 0.092 0.475 56 D N -1.317 119.087 120.400 0.006 0.000 2.732 56 D HA 0.176 4.823 4.640 0.011 0.000 0.229 56 D C -0.256 176.050 176.300 0.010 0.000 1.152 56 D CA -1.454 52.551 54.000 0.009 0.000 0.854 56 D CB 2.263 43.068 40.800 0.007 0.000 1.590 56 D HN -0.852 7.415 8.370 0.003 0.105 0.468 57 E N 3.026 123.233 120.200 0.012 0.000 1.995 57 E HA -0.479 3.879 4.350 0.014 0.000 0.207 57 E C 1.227 177.834 176.600 0.012 0.000 1.016 57 E CA 4.612 61.019 56.400 0.012 0.000 0.865 57 E CB 0.104 29.811 29.700 0.011 0.000 0.797 57 E HN 0.403 8.770 8.360 0.011 0.000 0.491 58 N N -1.230 117.476 118.700 0.011 0.000 2.144 58 N HA -0.338 4.409 4.740 0.012 0.000 0.195 58 N C 2.080 177.597 175.510 0.012 0.000 1.006 58 N CA 3.182 56.239 53.050 0.011 0.000 0.880 58 N CB -0.928 37.565 38.487 0.010 0.000 1.018 58 N HN 0.210 8.596 8.380 0.010 0.000 0.443 59 Q N -0.709 119.097 119.800 0.010 0.000 1.975 59 Q HA -0.309 4.036 4.340 0.009 0.000 0.205 59 Q C 2.259 178.263 176.000 0.006 0.000 0.990 59 Q CA 3.288 59.095 55.803 0.007 0.000 0.845 59 Q CB -0.752 27.988 28.738 0.004 0.000 0.913 59 Q HN 0.066 8.252 8.270 0.009 0.090 0.420 60 Q N -0.506 119.297 119.800 0.006 0.000 2.096 60 Q HA -0.380 3.956 4.340 -0.006 0.000 0.208 60 Q C 2.388 178.399 176.000 0.017 0.000 0.993 60 Q CA 3.126 58.934 55.803 0.007 0.000 0.862 60 Q CB -0.522 28.225 28.738 0.016 0.000 0.915 60 Q HN 0.362 8.524 8.270 0.007 0.112 0.416 61 I N 1.487 122.068 120.570 0.018 0.000 2.060 61 I HA -0.628 3.556 4.170 0.022 0.000 0.233 61 I C 1.913 178.045 176.117 0.025 0.000 1.054 61 I CA 4.828 66.140 61.300 0.020 0.000 1.318 61 I CB -0.044 37.966 38.000 0.017 0.000 1.054 61 I HN -0.189 8.033 8.210 0.015 -0.003 0.395 62 E N -0.540 119.673 120.200 0.022 0.000 2.208 62 E HA -0.438 3.929 4.350 0.029 0.000 0.202 62 E C 3.001 179.624 176.600 0.037 0.000 1.014 62 E CA 3.155 59.571 56.400 0.027 0.000 0.819 62 E CB -0.182 29.531 29.700 0.021 0.000 0.735 62 E HN -0.069 8.204 8.360 0.018 0.098 0.469 63 I N -0.542 120.046 120.570 0.031 0.000 2.233 63 I HA -0.429 3.771 4.170 0.049 0.000 0.243 63 I C 1.381 177.532 176.117 0.057 0.000 1.093 63 I CA 3.852 65.174 61.300 0.036 0.000 1.380 63 I CB 0.030 38.030 38.000 -0.000 0.000 1.067 63 I HN 0.547 8.544 8.210 0.021 0.225 0.413 64 T N 2.983 117.566 114.554 0.048 0.000 2.565 64 T HA -0.510 3.881 4.350 0.068 0.000 0.265 64 T C 2.090 176.817 174.700 0.044 0.000 1.082 64 T CA 5.250 67.379 62.100 0.048 0.000 1.173 64 T CB -0.040 68.849 68.868 0.034 0.000 0.864 64 T HN 0.253 8.329 8.240 0.038 0.187 0.425 65 K N -0.172 120.256 120.400 0.047 0.000 2.063 65 K HA -0.322 4.025 4.320 0.045 0.000 0.208 65 K C 2.061 178.719 176.600 0.097 0.000 1.048 65 K CA 2.989 59.310 56.287 0.056 0.000 0.928 65 K CB -0.941 31.587 32.500 0.047 0.000 0.713 65 K HN -0.636 7.638 8.250 0.041 0.000 0.442 66 I N 1.098 121.736 120.570 0.114 0.000 2.151 66 I HA -0.534 3.747 4.170 0.185 0.000 0.243 66 I C 1.926 178.218 176.117 0.291 0.000 1.080 66 I CA 3.318 64.728 61.300 0.184 0.000 1.339 66 I CB -0.279 37.808 38.000 0.145 0.000 1.039 66 I HN -0.443 7.748 8.210 0.088 0.071 0.409 67 A N -0.941 122.011 122.820 0.221 0.000 1.902 67 A HA -0.186 4.423 4.320 0.480 0.000 0.217 67 A C 2.638 180.349 177.584 0.212 0.000 1.181 67 A CA 2.880 55.065 52.037 0.247 0.000 0.623 67 A CB -0.266 18.710 19.000 -0.039 0.000 0.818 67 A HN 0.312 8.357 8.150 0.143 0.192 0.443 68 V N -0.091 119.887 119.914 0.108 0.000 2.343 68 V HA -0.589 3.584 4.120 0.089 0.000 0.247 68 V C 1.725 177.880 176.094 0.101 0.000 1.051 68 V CA 4.574 66.925 62.300 0.085 0.000 1.036 68 V CB -0.522 31.326 31.823 0.040 0.000 0.654 68 V HN -0.099 8.059 8.190 0.076 0.077 0.451 69 N N -0.570 118.212 118.700 0.136 0.000 2.242 69 N HA -0.351 4.458 4.740 0.114 0.000 0.191 69 N C 0.863 176.449 175.510 0.125 0.000 1.005 69 N CA 3.209 56.350 53.050 0.153 0.000 0.877 69 N CB -0.137 38.487 38.487 0.230 0.000 0.983 69 N HN 0.618 8.888 8.380 0.152 0.201 0.439 70 N N -2.232 116.484 118.700 0.027 0.000 2.349 70 N HA -0.123 4.541 4.740 -0.126 0.000 0.180 70 N C 1.505 176.984 175.510 -0.052 0.000 1.024 70 N CA 2.151 55.068 53.050 -0.221 0.000 0.869 70 N CB 1.160 39.077 38.487 -0.950 0.000 1.022 70 N HN -0.548 7.721 8.380 0.082 0.160 0.433 71 I N 2.402 122.999 120.570 0.045 0.000 2.127 71 I HA -0.510 3.694 4.170 0.057 0.000 0.241 71 I C 1.299 177.427 176.117 0.018 0.000 1.075 71 I CA 2.731 64.073 61.300 0.071 0.000 1.334 71 I CB -0.034 38.052 38.000 0.143 0.000 1.040 71 I HN -0.259 7.953 8.210 0.116 0.068 0.405 72 K N -4.440 115.976 120.400 0.026 0.000 2.218 72 K HA -0.278 4.043 4.320 0.003 0.000 0.205 72 K C 0.850 177.441 176.600 -0.015 0.000 1.046 72 K CA 2.669 58.962 56.287 0.010 0.000 0.933 72 K CB -0.262 32.254 32.500 0.026 0.000 0.728 72 K HN 0.511 8.660 8.250 0.046 0.129 0.454 73 T N -1.076 113.468 114.554 -0.017 0.000 3.031 73 T HA -0.012 4.302 4.350 -0.060 0.000 0.254 73 T C 1.295 175.845 174.700 -0.249 0.000 1.060 73 T CA 2.480 64.542 62.100 -0.064 0.000 1.135 73 T CB 0.808 69.730 68.868 0.089 0.000 0.896 73 T HN -0.593 7.478 8.240 0.006 0.172 0.472 74 L N 0.608 121.713 121.223 -0.196 0.000 2.549 74 L HA -0.172 3.869 4.340 -0.497 0.000 0.229 74 L C 1.644 178.407 176.870 -0.179 0.000 1.158 74 L CA 1.929 56.620 54.840 -0.249 0.000 0.842 74 L CB -0.502 41.511 42.059 -0.077 0.000 0.952 74 L HN 0.383 8.338 8.230 -0.090 0.221 0.452 75 S N -0.659 114.964 115.700 -0.129 0.000 2.815 75 S HA -0.064 4.362 4.470 -0.073 0.000 0.254 75 S C -0.840 173.694 174.600 -0.110 0.000 1.197 75 S CA 1.427 59.574 58.200 -0.089 0.000 1.216 75 S CB -0.872 62.298 63.200 -0.049 0.000 0.871 75 S HN -0.165 7.902 8.310 -0.113 0.175 0.473 76 S N 0.183 115.781 115.700 -0.170 0.000 5.323 76 S HA -0.019 4.381 4.470 -0.117 0.000 0.152 76 S C -1.423 173.046 174.600 -0.220 0.000 1.116 76 S CA 0.820 58.922 58.200 -0.164 0.000 1.363 76 S CB 1.554 64.667 63.200 -0.145 0.000 1.891 76 S HN -0.598 7.473 8.310 -0.226 0.103 0.543 77 V N 2.500 122.187 119.914 -0.379 0.000 5.849 77 V HA -0.429 3.265 4.120 -0.709 0.000 0.215 77 V C 0.070 176.030 176.094 -0.224 0.000 0.710 77 V CA 0.969 63.000 62.300 -0.448 0.000 0.745 77 V CB -1.211 30.368 31.823 -0.407 0.000 0.802 77 V HN -0.466 7.435 8.190 -0.482 0.000 0.412 78 G N 2.882 111.583 108.800 -0.165 0.000 2.606 78 G HA2 -0.389 3.534 3.960 -0.062 0.000 0.285 78 G HA3 -0.389 3.530 3.960 -0.069 0.000 0.285 78 G C -1.953 172.895 174.900 -0.086 0.000 1.311 78 G CA 0.663 45.711 45.100 -0.088 0.000 0.922 78 G HN 0.100 8.283 8.290 -0.178 0.000 0.559 79 A N -1.448 121.333 122.820 -0.066 0.000 1.969 79 A HA 0.048 4.329 4.320 -0.065 0.000 0.205 79 A C 1.499 179.043 177.584 -0.067 0.000 1.364 79 A CA 0.707 52.707 52.037 -0.061 0.000 0.756 79 A CB 0.785 19.757 19.000 -0.046 0.000 0.988 79 A HN -0.034 8.083 8.150 -0.056 0.000 0.490 80 T N 1.275 115.790 114.554 -0.066 0.000 3.341 80 T HA 0.088 4.392 4.350 -0.077 0.000 0.234 80 T C -0.016 174.623 174.700 -0.102 0.000 0.890 80 T CA -0.873 61.181 62.100 -0.076 0.000 0.952 80 T CB -0.977 67.853 68.868 -0.064 0.000 1.146 80 T HN -0.114 8.092 8.240 -0.058 0.000 0.591 81 G N 0.606 109.340 108.800 -0.110 0.000 2.488 81 G HA2 0.286 4.160 3.960 -0.143 0.000 0.318 81 G HA3 0.286 4.173 3.960 -0.121 0.000 0.318 81 G C -1.423 173.368 174.900 -0.181 0.000 1.188 81 G CA -0.525 44.492 45.100 -0.137 0.000 0.944 81 G HN -0.743 7.404 8.290 -0.100 0.083 0.495 82 Q N -1.532 118.116 119.800 -0.254 0.000 2.303 82 Q HA 0.001 4.218 4.340 -0.205 0.000 0.175 82 Q C -1.401 174.486 176.000 -0.189 0.000 0.643 82 Q CA 0.355 55.955 55.803 -0.338 0.000 0.871 82 Q CB 1.092 29.413 28.738 -0.694 0.000 1.206 82 Q HN 0.196 8.319 8.270 -0.245 0.000 0.424 83 Y N -1.020 119.138 120.300 -0.238 0.000 2.310 83 Y HA 0.062 4.492 4.550 -0.200 0.000 0.326 83 Y C 0.142 176.024 175.900 -0.030 0.000 1.151 83 Y CA -1.812 56.131 58.100 -0.263 0.000 1.195 83 Y CB 0.318 38.364 38.460 -0.689 0.000 1.210 83 Y HN -0.212 7.736 8.280 -0.553 0.000 0.483 84 M N 1.840 121.598 119.600 0.263 0.000 2.419 84 M HA -0.102 4.502 4.480 0.207 0.000 0.264 84 M C 1.636 178.271 176.300 0.559 0.000 1.082 84 M CA 1.015 56.510 55.300 0.324 0.000 1.119 84 M CB -1.072 31.721 32.600 0.322 0.000 1.398 84 M HN 0.332 8.787 8.290 0.276 0.000 0.453 85 A N 0.426 123.523 122.820 0.462 0.000 1.883 85 A HA -0.251 4.352 4.320 0.472 0.000 0.217 85 A C 1.841 179.728 177.584 0.504 0.000 1.186 85 A CA 3.373 55.693 52.037 0.471 0.000 0.624 85 A CB -1.381 17.817 19.000 0.330 0.000 0.822 85 A HN 0.067 8.430 8.150 0.393 0.023 0.444 86 S N -2.574 113.330 115.700 0.341 0.000 2.423 86 S HA -0.244 4.345 4.470 0.198 0.000 0.238 86 S C 1.099 175.830 174.600 0.218 0.000 1.028 86 S CA 2.048 60.385 58.200 0.229 0.000 1.000 86 S CB -0.258 63.027 63.200 0.142 0.000 0.797 86 S HN -0.182 8.317 8.310 0.314 0.000 0.487 87 F N 2.442 122.411 119.950 0.032 0.000 2.954 87 F HA 0.034 4.439 4.527 -0.204 0.000 0.300 87 F C -2.199 173.152 175.800 -0.748 0.000 1.206 87 F CA -0.211 57.604 58.000 -0.308 0.000 1.345 87 F CB -1.776 36.966 39.000 -0.430 0.000 1.206 87 F HN -0.220 8.157 8.300 0.429 0.181 0.537 88 F N -3.489 116.428 119.950 -0.055 0.000 2.288 88 F HA -0.022 4.416 4.527 -0.147 0.000 0.370 88 F C 0.540 176.298 175.800 -0.070 0.000 0.835 88 F CA 0.459 58.413 58.000 -0.077 0.000 1.004 88 F CB 1.457 40.457 39.000 -0.001 0.000 1.111 88 F HN -0.719 7.551 8.300 0.090 0.084 0.621 89 S N -0.248 115.543 115.700 0.153 0.000 2.402 89 S HA -0.316 4.159 4.470 0.009 0.000 0.233 89 S C 1.372 175.953 174.600 -0.032 0.000 1.030 89 S CA 2.934 61.154 58.200 0.034 0.000 1.003 89 S CB 0.190 63.414 63.200 0.040 0.000 0.813 89 S HN -0.387 8.055 8.310 0.221 0.000 0.477 90 T N 0.486 115.018 114.554 -0.038 0.000 2.612 90 T HA -0.154 4.162 4.350 -0.056 0.000 0.259 90 T C 0.066 174.717 174.700 -0.082 0.000 1.065 90 T CA 2.126 64.186 62.100 -0.066 0.000 1.167 90 T CB 0.041 68.863 68.868 -0.077 0.000 0.863 90 T HN -0.494 7.714 8.240 -0.029 0.014 0.407 91 N N 2.358 120.988 118.700 -0.117 0.000 2.439 91 N HA 0.135 4.824 4.740 -0.085 0.000 0.249 91 N C -0.526 174.948 175.510 -0.059 0.000 1.003 91 N CA -0.209 52.778 53.050 -0.106 0.000 0.942 91 N CB 0.806 39.199 38.487 -0.157 0.000 1.115 91 N HN -0.044 8.231 8.380 -0.176 0.000 0.505 92 S N 2.992 118.669 115.700 -0.039 0.000 2.388 92 S HA -0.109 4.384 4.470 0.039 0.000 0.223 92 S C 1.142 175.716 174.600 -0.043 0.000 1.034 92 S CA 2.603 60.803 58.200 -0.001 0.000 0.963 92 S CB 0.696 63.912 63.200 0.027 0.000 0.827 92 S HN 0.394 8.676 8.310 -0.047 0.000 0.481 93 E N 1.543 121.701 120.200 -0.070 0.000 2.095 93 E HA -0.280 4.010 4.350 -0.099 0.000 0.212 93 E C -0.867 175.611 176.600 -0.204 0.000 1.044 93 E CA 5.456 61.787 56.400 -0.115 0.000 0.857 93 E CB -1.591 28.047 29.700 -0.103 0.000 0.764 93 E HN 0.540 8.865 8.360 -0.058 0.000 0.462 94 P HA -0.039 3.969 4.420 -0.687 0.000 0.215 94 P C 0.718 177.777 177.300 -0.400 0.000 1.157 94 P CA 2.126 64.936 63.100 -0.483 0.000 0.856 94 P CB -0.472 31.062 31.700 -0.277 0.000 0.786 95 A N -2.716 120.150 122.820 0.077 0.000 2.084 95 A HA -0.306 4.603 4.320 0.981 0.000 0.221 95 A C 2.343 179.996 177.584 0.115 0.000 1.161 95 A CA 2.770 55.064 52.037 0.429 0.000 0.653 95 A CB -0.784 18.470 19.000 0.423 0.000 0.802 95 A HN -0.557 7.613 8.150 0.033 0.000 0.457 96 I N -0.368 120.122 120.570 -0.133 0.000 2.185 96 I HA -0.472 3.376 4.170 -0.537 0.000 0.235 96 I C 1.415 177.273 176.117 -0.431 0.000 1.069 96 I CA 4.398 65.459 61.300 -0.398 0.000 1.354 96 I CB 0.243 38.040 38.000 -0.339 0.000 1.093 96 I HN 0.329 8.214 8.210 -0.147 0.236 0.411 97 I N 0.210 120.560 120.570 -0.367 0.000 2.181 97 I HA -0.561 3.472 4.170 -0.228 0.000 0.247 97 I C 2.003 178.073 176.117 -0.079 0.000 1.081 97 I CA 3.776 64.905 61.300 -0.285 0.000 1.340 97 I CB -0.655 37.131 38.000 -0.357 0.000 1.036 97 I HN -0.629 7.361 8.210 -0.366 0.000 0.417 98 F N -1.423 118.581 119.950 0.089 0.000 2.075 98 F HA -0.254 4.460 4.527 0.312 0.000 0.297 98 F C 2.534 178.561 175.800 0.379 0.000 1.113 98 F CA 2.137 60.309 58.000 0.286 0.000 1.218 98 F CB -1.470 37.762 39.000 0.387 0.000 0.984 98 F HN 0.200 8.307 8.300 -0.320 0.000 0.472 99 C N -0.838 118.671 119.300 0.348 0.000 2.385 99 C HA -0.551 4.090 4.460 0.302 0.000 0.275 99 C C 1.653 176.833 174.990 0.316 0.000 1.199 99 C CA 5.144 64.301 59.018 0.231 0.000 1.782 99 C CB -0.920 26.798 27.740 -0.036 0.000 2.068 99 C HN -0.164 8.026 8.230 0.210 0.166 0.471 100 V N -0.645 119.324 119.914 0.093 0.000 2.287 100 V HA -0.506 3.793 4.120 0.299 0.000 0.248 100 V C 1.771 178.017 176.094 0.255 0.000 1.053 100 V CA 5.033 67.440 62.300 0.178 0.000 1.027 100 V CB -0.302 31.546 31.823 0.041 0.000 0.646 100 V HN 0.165 8.202 8.190 -0.124 0.079 0.447 101 I N -0.357 120.371 120.570 0.264 0.000 2.069 101 I HA -0.581 3.548 4.170 -0.068 0.000 0.237 101 I C 2.005 178.248 176.117 0.211 0.000 1.053 101 I CA 3.532 64.925 61.300 0.155 0.000 1.311 101 I CB -1.223 36.953 38.000 0.294 0.000 1.030 101 I HN -0.403 7.896 8.210 0.303 0.093 0.398 102 Y N -1.637 118.953 120.300 0.483 0.000 1.956 102 Y HA -0.563 4.293 4.550 0.511 0.000 0.258 102 Y C 2.437 178.453 175.900 0.194 0.000 1.152 102 Y CA 4.160 62.512 58.100 0.420 0.000 1.093 102 Y CB -0.608 38.145 38.460 0.488 0.000 0.945 102 Y HN -0.470 8.307 8.280 0.829 0.000 0.488 103 F N -1.616 118.548 119.950 0.356 0.000 2.039 103 F HA -0.538 3.937 4.527 -0.087 0.000 0.296 103 F C 2.273 177.872 175.800 -0.335 0.000 1.119 103 F CA 3.826 61.791 58.000 -0.059 0.000 1.211 103 F CB -0.479 38.558 39.000 0.063 0.000 0.956 103 F HN -0.322 8.490 8.300 0.852 0.000 0.496 104 L N -2.731 118.560 121.223 0.114 0.000 1.976 104 L HA -0.608 3.984 4.340 0.420 0.000 0.223 104 L C 2.577 179.478 176.870 0.051 0.000 1.081 104 L CA 3.517 58.435 54.840 0.129 0.000 0.784 104 L CB -0.571 41.466 42.059 -0.036 0.000 0.896 104 L HN -0.201 8.181 8.230 0.253 0.000 0.438 105 Y N -2.769 117.502 120.300 -0.047 0.000 2.193 105 Y HA -0.378 4.123 4.550 -0.081 0.000 0.285 105 Y C 3.295 179.083 175.900 -0.187 0.000 1.166 105 Y CA 2.426 60.434 58.100 -0.153 0.000 1.181 105 Y CB -0.919 37.363 38.460 -0.296 0.000 0.976 105 Y HN -0.170 7.975 8.280 -0.224 0.000 0.520 106 H N -2.921 116.148 119.070 -0.002 0.000 2.456 106 H HA -0.213 4.309 4.556 -0.056 0.000 0.296 106 H C 0.854 176.092 175.328 -0.149 0.000 1.079 106 H CA 3.260 59.206 56.048 -0.170 0.000 1.322 106 H CB 0.226 29.798 29.762 -0.318 0.000 1.388 106 H HN 0.506 8.455 8.280 -0.203 0.209 0.538 107 F N -5.305 114.639 119.950 -0.010 0.000 2.639 107 F HA 0.074 4.419 4.527 -0.303 0.000 0.302 107 F C -0.306 175.308 175.800 -0.310 0.000 1.097 107 F CA -2.088 55.803 58.000 -0.181 0.000 1.294 107 F CB -0.142 38.839 39.000 -0.031 0.000 1.027 107 F HN -0.504 7.581 8.300 -0.073 0.171 0.550 108 G N 0.381 109.171 108.800 -0.018 0.000 2.370 108 G HA2 -0.371 3.609 3.960 0.034 0.000 0.293 108 G HA3 -0.371 3.519 3.960 -0.117 0.000 0.293 108 G C -0.715 174.111 174.900 -0.123 0.000 0.992 108 G CA 1.141 46.206 45.100 -0.059 0.000 1.247 108 G HN -0.040 8.051 8.290 0.030 0.218 0.505 109 F N 0.326 120.294 119.950 0.031 0.000 2.537 109 F HA 0.051 4.592 4.527 0.023 0.000 0.275 109 F C 0.263 176.033 175.800 -0.050 0.000 0.947 109 F CA 0.063 58.066 58.000 0.005 0.000 1.238 109 F CB 2.025 41.040 39.000 0.025 0.000 1.071 109 F HN -0.661 7.660 8.300 0.186 0.092 0.749 110 L N -0.485 120.764 121.223 0.044 0.000 2.499 110 L HA -0.188 4.110 4.340 -0.070 0.000 0.281 110 L C -0.751 176.155 176.870 0.060 0.000 1.234 110 L CA 0.736 55.502 54.840 -0.123 0.000 0.839 110 L CB 0.868 42.490 42.059 -0.729 0.000 1.104 110 L HN -0.174 8.028 8.230 -0.047 0.000 0.500 111 K N 0.159 120.597 120.400 0.063 0.000 2.328 111 K HA 0.215 4.595 4.320 0.100 0.000 0.246 111 K C -2.230 174.424 176.600 0.091 0.000 0.955 111 K CA -1.524 54.813 56.287 0.084 0.000 0.817 111 K CB 2.574 35.106 32.500 0.054 0.000 1.208 111 K HN 0.136 8.399 8.250 0.021 0.000 0.432 112 D N 1.443 121.885 120.400 0.070 0.000 2.300 112 D HA 0.017 4.680 4.640 0.039 0.000 0.218 112 D C -1.237 175.071 176.300 0.014 0.000 1.326 112 D CA 0.201 54.227 54.000 0.043 0.000 0.942 112 D CB 1.431 42.258 40.800 0.044 0.000 1.495 112 D HN 0.073 8.477 8.370 0.058 0.000 0.545 113 N N 5.443 124.149 118.700 0.010 0.000 2.427 113 N HA -0.023 4.718 4.740 0.001 0.000 0.269 113 N C -0.713 174.793 175.510 -0.008 0.000 1.235 113 N CA 0.623 53.673 53.050 0.002 0.000 0.934 113 N CB 0.438 38.927 38.487 0.004 0.000 1.121 113 N HN 0.223 8.611 8.380 0.014 0.000 0.480 114 N N 0.217 118.908 118.700 -0.015 0.000 6.361 114 N HA -0.105 4.625 4.740 -0.017 0.000 0.121 114 N C -1.675 173.817 175.510 -0.030 0.000 0.988 114 N CA -0.009 53.028 53.050 -0.022 0.000 1.162 114 N CB 1.193 39.664 38.487 -0.027 0.000 1.433 114 N HN -0.032 8.339 8.380 -0.015 0.000 1.190 115 K N 3.385 123.770 120.400 -0.025 0.000 2.140 115 K HA -0.052 4.249 4.320 -0.031 0.000 0.237 115 K C -0.231 176.350 176.600 -0.032 0.000 1.045 115 K CA 0.052 56.322 56.287 -0.027 0.000 0.896 115 K CB 0.606 33.094 32.500 -0.019 0.000 1.122 115 K HN 0.147 8.386 8.250 -0.019 0.000 0.503 116 K N -2.257 118.124 120.400 -0.031 0.000 1.112 116 K HA -0.221 4.083 4.320 -0.026 0.000 0.821 116 K C -1.474 175.099 176.600 -0.044 0.000 2.067 116 K CA 0.740 57.008 56.287 -0.031 0.000 1.411 116 K CB 0.059 32.544 32.500 -0.025 0.000 2.656 116 K HN -0.008 8.226 8.250 -0.028 0.000 0.237 117 Q N 0.038 119.813 119.800 -0.040 0.000 2.269 117 Q HA -0.092 4.214 4.340 -0.056 0.000 0.300 117 Q C -1.531 174.424 176.000 -0.075 0.000 1.070 117 Q CA 1.101 56.873 55.803 -0.051 0.000 0.957 117 Q CB 0.511 29.229 28.738 -0.033 0.000 1.131 117 Q HN -0.063 8.189 8.270 -0.030 0.000 0.377 118 I N 2.623 123.123 120.570 -0.118 0.000 3.767 118 I HA 0.069 4.161 4.170 -0.131 0.000 0.276 118 I C -0.263 175.703 176.117 -0.251 0.000 1.128 118 I CA -1.923 59.274 61.300 -0.172 0.000 1.212 118 I CB 3.567 41.451 38.000 -0.192 0.000 1.369 118 I HN -0.393 7.742 8.210 -0.126 0.000 0.459 119 I N 1.640 121.958 120.570 -0.421 0.000 2.072 119 I HA -0.334 3.584 4.170 -0.420 0.000 0.235 119 I C 1.599 177.298 176.117 -0.697 0.000 1.058 119 I CA 3.289 64.199 61.300 -0.651 0.000 1.320 119 I CB -1.362 36.070 38.000 -0.947 0.000 1.047 119 I HN 0.205 8.161 8.210 -0.422 0.000 0.397 120 K N -0.086 119.702 120.400 -1.020 0.000 2.242 120 K HA -0.415 3.506 4.320 -0.666 0.000 0.206 120 K C 2.077 178.528 176.600 -0.248 0.000 1.045 120 K CA 3.004 58.887 56.287 -0.674 0.000 0.930 120 K CB -0.868 31.273 32.500 -0.599 0.000 0.726 120 K HN 0.160 7.574 8.250 -1.393 0.000 0.462 121 K N -0.019 120.251 120.400 -0.216 0.000 1.991 121 K HA -0.182 4.111 4.320 -0.045 0.000 0.207 121 K C 1.608 178.209 176.600 0.002 0.000 1.045 121 K CA 2.424 58.663 56.287 -0.079 0.000 0.937 121 K CB -0.545 31.906 32.500 -0.081 0.000 0.720 121 K HN -0.493 7.441 8.250 -0.297 0.138 0.438 122 A N -0.322 122.498 122.820 -0.000 0.000 1.835 122 A HA -0.321 4.048 4.320 0.081 0.000 0.215 122 A C 1.834 179.554 177.584 0.227 0.000 1.199 122 A CA 3.252 55.348 52.037 0.098 0.000 0.615 122 A CB -0.759 18.297 19.000 0.094 0.000 0.838 122 A HN 0.143 8.194 8.150 -0.074 0.055 0.444 123 Y N -1.700 118.582 120.300 -0.029 0.000 2.132 123 Y HA -0.369 4.382 4.550 0.334 0.000 0.280 123 Y C 2.321 178.430 175.900 0.349 0.000 1.193 123 Y CA 2.172 60.357 58.100 0.141 0.000 1.157 123 Y CB -0.924 37.322 38.460 -0.357 0.000 0.966 123 Y HN 0.219 8.603 8.280 0.328 0.092 0.511 124 E N -2.485 117.924 120.200 0.349 0.000 2.107 124 E HA -0.358 4.279 4.350 0.478 0.000 0.191 124 E C 2.234 178.968 176.600 0.223 0.000 0.982 124 E CA 3.198 59.792 56.400 0.323 0.000 0.809 124 E CB -0.594 29.238 29.700 0.221 0.000 0.756 124 E HN -0.409 7.991 8.360 0.218 0.091 0.459 125 T N 0.844 115.501 114.554 0.171 0.000 2.849 125 T HA -0.204 4.211 4.350 0.109 0.000 0.270 125 T C 2.134 176.916 174.700 0.136 0.000 1.066 125 T CA 3.361 65.537 62.100 0.127 0.000 1.130 125 T CB -0.705 68.221 68.868 0.097 0.000 0.864 125 T HN -0.084 8.045 8.240 0.160 0.206 0.481 126 I N 0.851 121.526 120.570 0.175 0.000 2.499 126 I HA -0.233 4.018 4.170 0.136 0.000 0.243 126 I C 0.658 176.855 176.117 0.134 0.000 1.085 126 I CA 2.930 64.325 61.300 0.157 0.000 1.422 126 I CB -0.073 38.031 38.000 0.173 0.000 1.165 126 I HN -0.247 7.962 8.210 0.226 0.137 0.440 127 A N -0.571 122.346 122.820 0.162 0.000 2.054 127 A HA -0.435 3.868 4.320 -0.029 0.000 0.223 127 A C 1.286 178.915 177.584 0.075 0.000 1.169 127 A CA 3.268 55.359 52.037 0.090 0.000 0.655 127 A CB -0.989 18.151 19.000 0.233 0.000 0.812 127 A HN 0.435 8.638 8.150 0.269 0.108 0.462 128 D N -3.378 117.088 120.400 0.110 0.000 2.355 128 D HA -0.106 4.567 4.640 0.056 0.000 0.233 128 D C 2.397 178.738 176.300 0.067 0.000 0.997 128 D CA 2.039 56.086 54.000 0.079 0.000 0.920 128 D CB 0.790 41.646 40.800 0.093 0.000 1.063 128 D HN -0.245 8.179 8.370 0.146 0.034 0.465 129 N N 0.782 119.536 118.700 0.090 0.000 2.091 129 N HA -0.310 4.481 4.740 0.085 0.000 0.193 129 N C 2.783 178.366 175.510 0.122 0.000 1.021 129 N CA 2.830 55.939 53.050 0.099 0.000 0.862 129 N CB -0.075 38.477 38.487 0.109 0.000 1.018 129 N HN -0.552 7.786 8.380 0.101 0.103 0.429 130 I N 0.191 120.840 120.570 0.131 0.000 2.335 130 I HA -0.412 3.963 4.170 0.341 0.000 0.251 130 I C 0.160 176.287 176.117 0.018 0.000 1.129 130 I CA 3.169 64.582 61.300 0.188 0.000 1.402 130 I CB -0.262 37.832 38.000 0.157 0.000 1.069 130 I HN 0.907 9.053 8.210 0.116 0.134 0.424 131 A N -2.611 120.184 122.820 -0.042 0.000 2.235 131 A HA -0.198 3.970 4.320 -0.253 0.000 0.208 131 A C 0.342 177.857 177.584 -0.115 0.000 1.172 131 A CA 1.402 53.360 52.037 -0.132 0.000 0.786 131 A CB -0.838 18.121 19.000 -0.068 0.000 0.804 131 A HN 0.222 8.222 8.150 0.008 0.155 0.479 132 D N -2.354 118.027 120.400 -0.031 0.000 2.305 132 D HA -0.112 4.523 4.640 -0.008 0.000 0.206 132 D C 0.714 177.025 176.300 0.020 0.000 0.974 132 D CA 1.514 55.521 54.000 0.012 0.000 0.871 132 D CB 0.629 41.471 40.800 0.071 0.000 0.947 132 D HN 0.158 8.306 8.370 0.028 0.239 0.516 133 Y N -2.850 117.377 120.300 -0.122 0.000 2.507 133 Y HA 0.056 4.558 4.550 -0.081 0.000 0.263 133 Y C 0.065 175.795 175.900 -0.283 0.000 1.093 133 Y CA 0.601 58.567 58.100 -0.222 0.000 1.285 133 Y CB 0.836 38.974 38.460 -0.537 0.000 1.115 133 Y HN -0.691 7.438 8.280 -0.019 0.140 0.533 134 L N 0.282 120.828 121.223 -1.129 0.000 1.910 134 L HA -0.308 3.206 4.340 -1.377 0.000 0.221 134 L C 1.002 177.627 176.870 -0.409 0.000 1.084 134 L CA 2.257 56.513 54.840 -0.972 0.000 0.779 134 L CB 0.375 42.017 42.059 -0.695 0.000 0.888 134 L HN -0.526 7.165 8.230 -0.898 0.000 0.432 135 N N -4.458 114.087 118.700 -0.258 0.000 3.560 135 N HA -0.038 4.639 4.740 -0.104 0.000 0.139 135 N C -1.244 174.209 175.510 -0.095 0.000 0.998 135 N CA 0.596 53.566 53.050 -0.134 0.000 2.848 135 N CB 0.211 38.634 38.487 -0.108 0.000 1.325 135 N HN -0.268 7.957 8.380 -0.259 0.000 0.781 136 E N -1.887 118.256 120.200 -0.095 0.000 2.328 136 E HA -0.531 3.785 4.350 -0.057 0.000 0.233 136 E C -2.104 174.464 176.600 -0.053 0.000 1.219 136 E CA 1.517 57.882 56.400 -0.059 0.000 0.717 136 E CB -1.363 28.317 29.700 -0.034 0.000 1.210 136 E HN -0.062 8.227 8.360 -0.119 0.000 0.381 137 N N 0.000 118.656 118.700 -0.073 0.000 1.763 137 N HA 0.000 4.720 4.740 -0.034 0.000 0.220 137 N CA 0.000 53.019 53.050 -0.052 0.000 0.885 137 N CB 0.000 38.454 38.487 -0.056 0.000 1.341 137 N HN 0.000 8.318 8.380 -0.107 -0.002 0.667