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 1niq_1_B DATA FIRST_RESID 2 DATA SEQUENCE TDQATPNLPS RDFDSTAAFY ERLGFGIVFR DAGWMILQRG DLMLEFFAHP DATA SEQUENCE GLDPLASWFS CCLRLDDLAE FYRQCKSVGI QETSSGYPRI HAPELQEWGG DATA SEQUENCE TMAALVDPDG TLLRLIQNEL LAGIS 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 2 T HA 0.000 4.353 4.350 0.005 0.000 0.228 2 T C 0.000 174.704 174.700 0.006 0.000 1.109 2 T CA 0.000 62.103 62.100 0.006 0.000 1.349 2 T CB 0.000 68.873 68.868 0.008 0.000 0.612 3 D N 4.971 125.374 120.400 0.004 0.000 2.401 3 D HA 0.014 4.655 4.640 0.002 0.000 0.254 3 D C -0.421 175.884 176.300 0.008 0.000 1.192 3 D CA 0.292 54.294 54.000 0.004 0.000 0.885 3 D CB 0.606 41.407 40.800 0.001 0.000 1.147 3 D HN 0.012 8.385 8.370 0.004 0.000 0.478 4 Q N 1.737 121.543 119.800 0.011 0.000 2.323 4 Q HA 0.213 4.564 4.340 0.018 0.000 0.271 4 Q C -1.286 174.728 176.000 0.022 0.000 1.048 4 Q CA -1.018 54.796 55.803 0.018 0.000 0.792 4 Q CB 2.063 30.814 28.738 0.021 0.000 1.280 4 Q HN -0.100 8.175 8.270 0.008 0.000 0.441 5 A N 4.730 127.565 122.820 0.026 0.000 2.260 5 A HA 0.406 4.744 4.320 0.030 0.000 0.308 5 A C -0.123 177.485 177.584 0.041 0.000 1.254 5 A CA -0.320 51.735 52.037 0.031 0.000 0.874 5 A CB 0.161 19.176 19.000 0.026 0.000 1.153 5 A HN 0.199 8.364 8.150 0.024 0.000 0.527 6 T N 3.004 117.590 114.554 0.053 0.000 2.867 6 T HA 0.361 4.741 4.350 0.050 0.000 0.282 6 T C -1.561 173.170 174.700 0.053 0.000 1.000 6 T CA -3.245 58.891 62.100 0.060 0.000 1.042 6 T CB 0.583 69.505 68.868 0.090 0.000 0.973 6 T HN -0.026 8.247 8.240 0.056 0.000 0.465 7 P HA 0.183 4.626 4.420 0.038 0.000 0.282 7 P C -1.668 175.593 177.300 -0.065 0.000 1.274 7 P CA -0.474 62.623 63.100 -0.005 0.000 0.770 7 P CB 1.029 32.708 31.700 -0.034 0.000 0.867 8 N N 3.674 122.385 118.700 0.019 0.000 2.426 8 N HA 0.517 5.344 4.740 -0.174 -0.191 0.257 8 N C -0.670 174.852 175.510 0.019 0.000 1.002 8 N CA -0.263 52.792 53.050 0.008 0.000 0.942 8 N CB 1.493 40.087 38.487 0.179 0.000 1.112 8 N HN 0.080 8.513 8.380 0.089 0.000 0.499 9 L N 2.091 123.044 121.223 -0.451 0.000 2.333 9 L HA 0.547 4.488 4.340 -0.665 0.000 0.263 9 L C -2.771 173.358 176.870 -1.236 0.000 1.014 9 L CA -3.432 50.863 54.840 -0.908 0.000 0.820 9 L CB 3.352 44.564 42.059 -1.412 0.000 1.352 9 L HN 0.810 8.568 8.230 -0.609 0.106 0.421 10 P HA 0.474 4.043 4.420 -1.418 0.000 0.290 10 P C -1.573 175.585 177.300 -0.235 0.000 1.276 10 P CA -1.156 61.379 63.100 -0.942 0.000 0.808 10 P CB 0.768 31.913 31.700 -0.925 0.000 0.966 11 S N 1.821 117.444 115.700 -0.128 0.000 2.707 11 S HA 0.276 5.092 4.470 0.017 -0.335 0.303 11 S C 0.880 175.526 174.600 0.077 0.000 1.132 11 S CA -2.278 55.958 58.200 0.061 0.000 1.046 11 S CB 1.756 65.058 63.200 0.170 0.000 1.004 11 S HN 0.323 8.466 8.310 -0.278 0.000 0.483 12 R N 7.633 128.144 120.500 0.018 0.000 2.056 12 R HA -0.106 4.239 4.340 0.007 0.000 0.227 12 R C 0.561 176.879 176.300 0.030 0.000 1.149 12 R CA 2.938 59.044 56.100 0.009 0.000 0.937 12 R CB 0.529 30.814 30.300 -0.025 0.000 0.835 12 R HN 0.752 9.424 8.270 -0.023 -0.416 0.430 13 D N -3.472 116.958 120.400 0.050 0.000 2.248 13 D HA 0.141 4.794 4.640 0.022 0.000 0.246 13 D C 0.504 176.924 176.300 0.199 0.000 1.027 13 D CA -1.757 52.285 54.000 0.069 0.000 0.853 13 D CB 1.884 42.702 40.800 0.029 0.000 1.243 13 D HN -0.498 7.898 8.370 0.043 0.000 0.462 14 F N 3.763 123.700 119.950 -0.021 0.000 2.128 14 F HA -0.083 4.418 4.527 -0.044 0.000 0.295 14 F C 1.490 177.272 175.800 -0.030 0.000 1.100 14 F CA 1.365 59.349 58.000 -0.027 0.000 1.260 14 F CB 0.133 39.129 39.000 -0.008 0.000 1.009 14 F HN 0.331 8.750 8.300 0.199 0.000 0.476 15 D N -1.252 119.236 120.400 0.147 0.000 2.149 15 D HA -0.304 4.364 4.640 0.047 0.000 0.198 15 D C 2.397 178.719 176.300 0.037 0.000 0.990 15 D CA 3.713 57.752 54.000 0.065 0.000 0.839 15 D CB -0.436 40.397 40.800 0.054 0.000 0.948 15 D HN 0.213 8.686 8.370 0.172 0.000 0.460 16 S N 0.796 116.517 115.700 0.036 0.000 2.359 16 S HA -0.315 4.157 4.470 0.003 0.000 0.223 16 S C 1.989 176.578 174.600 -0.019 0.000 1.039 16 S CA 3.465 61.669 58.200 0.007 0.000 1.042 16 S CB -0.062 63.139 63.200 0.002 0.000 0.915 16 S HN -0.508 8.027 8.310 0.056 -0.191 0.439 17 T N 4.632 119.164 114.554 -0.036 0.000 2.701 17 T HA -0.343 3.932 4.350 -0.125 0.000 0.263 17 T C 1.485 176.162 174.700 -0.038 0.000 1.040 17 T CA 4.249 66.287 62.100 -0.103 0.000 1.147 17 T CB 0.127 68.866 68.868 -0.216 0.000 0.865 17 T HN -0.463 7.778 8.240 0.002 0.000 0.426 18 A N 1.294 124.075 122.820 -0.065 0.000 1.883 18 A HA -0.417 3.884 4.320 -0.031 0.000 0.217 18 A C 1.544 179.161 177.584 0.055 0.000 1.186 18 A CA 3.160 55.184 52.037 -0.022 0.000 0.624 18 A CB -0.733 18.229 19.000 -0.065 0.000 0.822 18 A HN -0.160 7.949 8.150 -0.069 0.000 0.444 19 A N -2.195 120.650 122.820 0.042 0.000 1.940 19 A HA -0.341 3.997 4.320 0.030 0.000 0.219 19 A C 1.565 179.174 177.584 0.042 0.000 1.176 19 A CA 2.838 54.898 52.037 0.039 0.000 0.631 19 A CB -0.746 18.270 19.000 0.027 0.000 0.814 19 A HN -0.229 7.937 8.150 0.027 0.000 0.446 20 F N -0.839 119.034 119.950 -0.128 0.000 2.069 20 F HA -0.438 3.975 4.527 -0.191 0.000 0.298 20 F C 1.219 176.867 175.800 -0.253 0.000 1.113 20 F CA 3.774 61.633 58.000 -0.236 0.000 1.214 20 F CB 0.075 38.862 39.000 -0.354 0.000 0.978 20 F HN -0.688 7.698 8.300 0.144 0.000 0.474 21 Y N -3.200 117.102 120.300 0.004 0.000 2.263 21 Y HA -0.435 4.070 4.550 -0.075 0.000 0.292 21 Y C 2.205 178.173 175.900 0.112 0.000 1.130 21 Y CA 3.233 61.321 58.100 -0.020 0.000 1.179 21 Y CB -0.326 38.060 38.460 -0.124 0.000 0.998 21 Y HN -0.825 7.544 8.280 0.148 0.000 0.532 22 E N -0.473 119.839 120.200 0.187 0.000 2.204 22 E HA -0.338 4.211 4.350 0.187 -0.088 0.194 22 E C 2.865 179.496 176.600 0.052 0.000 0.989 22 E CA 2.609 59.087 56.400 0.131 0.000 0.824 22 E CB -0.318 29.435 29.700 0.088 0.000 0.756 22 E HN 0.210 8.663 8.360 0.155 0.000 0.477 23 R N -1.341 119.147 120.500 -0.020 0.000 2.103 23 R HA -0.276 4.030 4.340 -0.056 0.000 0.242 23 R C 1.788 178.043 176.300 -0.075 0.000 1.142 23 R CA 2.341 58.394 56.100 -0.080 0.000 0.960 23 R CB 0.011 30.211 30.300 -0.166 0.000 0.858 23 R HN -0.693 7.557 8.270 -0.033 0.000 0.439 24 L N -2.897 118.299 121.223 -0.045 0.000 2.747 24 L HA -0.039 4.427 4.340 -0.032 -0.145 0.248 24 L C -0.168 176.858 176.870 0.260 0.000 1.191 24 L CA -0.299 54.604 54.840 0.105 0.000 1.003 24 L CB -1.092 41.074 42.059 0.177 0.000 1.235 24 L HN -0.658 7.438 8.230 -0.057 0.099 0.426 25 G N -3.365 105.502 108.800 0.111 0.000 2.212 25 G HA2 -0.363 3.597 3.960 0.001 0.000 0.266 25 G HA3 -0.363 3.555 3.960 -0.070 0.000 0.266 25 G C 0.244 175.127 174.900 -0.027 0.000 0.978 25 G CA 0.728 45.830 45.100 0.004 0.000 0.632 25 G HN -0.680 7.540 8.290 0.072 0.113 0.537 26 F N 3.425 123.439 119.950 0.106 0.000 2.515 26 F HA 0.012 4.573 4.527 0.076 0.012 0.353 26 F C 0.232 176.070 175.800 0.063 0.000 1.213 26 F CA -0.106 57.952 58.000 0.096 0.000 1.194 26 F CB -1.590 37.497 39.000 0.145 0.000 1.488 26 F HN -0.427 8.079 8.300 0.470 0.076 0.619 27 G N 1.510 110.398 108.800 0.146 0.000 2.544 27 G HA2 0.047 4.253 3.960 0.092 0.000 0.242 27 G HA3 0.047 4.048 3.960 0.069 0.000 0.242 27 G C -0.978 173.983 174.900 0.102 0.000 1.247 27 G CA -0.777 44.383 45.100 0.101 0.000 0.840 27 G HN -0.369 7.969 8.290 0.079 0.000 0.578 28 I N 5.210 125.823 120.570 0.072 0.000 2.352 28 I HA -0.113 4.093 4.170 0.060 0.000 0.303 28 I C 0.872 177.033 176.117 0.074 0.000 1.194 28 I CA 0.723 62.056 61.300 0.056 0.000 1.518 28 I CB -1.564 36.447 38.000 0.017 0.000 1.489 28 I HN 0.228 8.835 8.210 0.062 -0.360 0.702 29 V N 4.839 124.822 119.914 0.114 0.000 2.453 29 V HA -0.104 4.080 4.120 0.107 0.000 0.247 29 V C -0.392 175.828 176.094 0.211 0.000 1.048 29 V CA 2.028 64.413 62.300 0.141 0.000 1.049 29 V CB 0.477 32.384 31.823 0.140 0.000 0.672 29 V HN -0.076 8.140 8.190 0.120 0.046 0.457 30 F N 1.798 121.790 119.950 0.070 0.000 2.578 30 F HA 0.286 4.861 4.527 0.080 0.000 0.311 30 F C -2.631 173.219 175.800 0.083 0.000 1.094 30 F CA -0.608 57.445 58.000 0.090 0.000 0.923 30 F CB 3.357 42.431 39.000 0.123 0.000 1.230 30 F HN -0.963 7.491 8.300 0.256 0.000 0.450 31 R N 7.782 127.873 120.500 -0.682 0.000 2.508 31 R HA 0.236 4.440 4.340 -0.466 -0.144 0.283 31 R C -1.878 174.126 176.300 -0.493 0.000 1.120 31 R CA -0.263 55.534 56.100 -0.505 0.000 0.958 31 R CB 2.647 32.843 30.300 -0.174 0.000 1.215 31 R HN 0.176 8.001 8.270 -0.741 0.000 0.427 32 D N 6.364 126.576 120.400 -0.314 0.000 3.013 32 D HA 0.150 4.737 4.640 -0.089 0.000 0.235 32 D C -0.202 176.174 176.300 0.127 0.000 1.540 32 D CA 0.412 54.374 54.000 -0.063 0.000 1.303 32 D CB 0.551 41.341 40.800 -0.016 0.000 0.980 32 D HN 0.339 8.558 8.370 -0.251 0.000 0.250 33 A N -1.033 121.920 122.820 0.220 0.000 1.602 33 A HA 0.202 4.501 4.320 -0.036 0.000 0.198 33 A C 0.971 178.584 177.584 0.049 0.000 1.957 33 A CA 0.333 52.414 52.037 0.074 0.000 1.550 33 A CB 0.921 19.929 19.000 0.013 0.000 1.537 33 A HN 0.048 8.371 8.150 0.288 0.000 0.312 34 G N -1.217 107.742 108.800 0.265 0.000 2.494 34 G HA2 -0.010 4.108 3.960 0.263 0.000 0.216 34 G HA3 -0.010 4.165 3.960 0.359 0.000 0.216 34 G C -1.427 173.929 174.900 0.761 0.000 1.140 34 G CA 0.064 45.401 45.100 0.396 0.000 0.801 34 G HN -0.267 8.381 8.290 0.300 -0.178 0.536 35 W N 0.453 122.092 121.300 0.564 0.000 3.032 35 W HA 0.488 5.560 4.660 0.500 -0.112 0.335 35 W C -2.947 173.806 176.519 0.391 0.000 1.154 35 W CA -1.014 56.650 57.345 0.531 0.000 1.204 35 W CB 4.334 34.081 29.460 0.478 0.000 1.416 35 W HN 0.078 9.081 8.180 0.766 -0.364 0.521 36 M N 6.019 125.666 119.600 0.078 0.000 2.164 36 M HA 0.409 5.043 4.480 0.010 -0.148 0.260 36 M C -2.676 173.624 176.300 -0.001 0.000 0.974 36 M CA -0.366 54.845 55.300 -0.148 0.000 1.020 36 M CB 3.150 35.194 32.600 -0.928 0.000 1.903 36 M HN 0.400 8.555 8.290 -0.225 0.000 0.469 37 I N 6.640 127.369 120.570 0.265 0.000 2.312 37 I HA 0.227 4.615 4.170 0.111 -0.151 0.291 37 I C -1.421 174.781 176.117 0.141 0.000 1.031 37 I CA -0.516 60.910 61.300 0.208 0.000 1.293 37 I CB 0.396 38.574 38.000 0.297 0.000 1.403 37 I HN 0.148 8.646 8.210 0.479 0.000 0.484 38 L N 7.744 129.031 121.223 0.107 0.000 2.276 38 L HA 0.399 4.979 4.340 0.130 -0.162 0.286 38 L C -1.616 175.430 176.870 0.292 0.000 1.024 38 L CA -1.257 53.661 54.840 0.131 0.000 0.826 38 L CB 0.920 42.964 42.059 -0.024 0.000 1.211 38 L HN 0.766 9.055 8.230 0.099 0.000 0.422 39 Q N 4.402 124.373 119.800 0.285 0.000 2.337 39 Q HA 0.485 5.227 4.340 0.301 -0.221 0.264 39 Q C -1.360 174.666 176.000 0.043 0.000 1.007 39 Q CA -1.294 54.639 55.803 0.216 0.000 0.727 39 Q CB 3.563 32.382 28.738 0.135 0.000 1.256 39 Q HN 0.377 8.773 8.270 0.210 0.000 0.467 40 R N 9.560 129.921 120.500 -0.233 0.000 2.593 40 R HA 0.136 4.443 4.340 -0.272 -0.131 0.282 40 R C 0.476 176.632 176.300 -0.240 0.000 1.300 40 R CA -1.042 54.793 56.100 -0.441 0.000 1.221 40 R CB -0.543 29.111 30.300 -1.078 0.000 1.157 40 R HN -0.005 8.171 8.270 -0.155 0.000 0.555 41 G N 9.063 117.794 108.800 -0.116 0.000 3.099 41 G HA2 -0.512 3.422 3.960 -0.042 0.000 0.331 41 G HA3 -0.512 3.401 3.960 -0.078 0.000 0.331 41 G C 0.112 174.985 174.900 -0.045 0.000 1.216 41 G CA 1.905 46.964 45.100 -0.069 0.000 0.977 41 G HN 0.212 8.451 8.290 -0.085 0.000 0.600 42 D N 5.189 125.557 120.400 -0.054 0.000 2.348 42 D HA 0.123 4.757 4.640 -0.010 0.000 0.211 42 D C -0.260 176.032 176.300 -0.013 0.000 0.998 42 D CA 0.886 54.870 54.000 -0.027 0.000 0.873 42 D CB 0.553 41.339 40.800 -0.024 0.000 0.925 42 D HN 0.109 8.436 8.370 -0.070 0.000 0.524 43 L N 1.141 122.343 121.223 -0.035 0.000 2.315 43 L HA 0.208 4.586 4.340 0.064 0.000 0.278 43 L C -1.561 175.411 176.870 0.170 0.000 1.088 43 L CA -1.070 53.802 54.840 0.052 0.000 0.899 43 L CB -0.488 41.573 42.059 0.003 0.000 1.277 43 L HN -0.366 7.714 8.230 -0.104 0.087 0.431 44 M N 5.172 124.852 119.600 0.133 0.000 2.146 44 M HA 0.036 4.617 4.480 0.167 0.000 0.352 44 M C -1.469 174.901 176.300 0.116 0.000 1.343 44 M CA 0.035 55.418 55.300 0.137 0.000 1.115 44 M CB 0.719 33.373 32.600 0.091 0.000 1.657 44 M HN -0.035 8.308 8.290 0.088 0.000 0.471 45 L N 7.171 128.454 121.223 0.101 0.000 2.343 45 L HA 0.365 4.645 4.340 -0.101 0.000 0.278 45 L C -1.514 175.314 176.870 -0.070 0.000 0.996 45 L CA -0.906 53.905 54.840 -0.048 0.000 0.831 45 L CB 1.846 43.824 42.059 -0.136 0.000 1.232 45 L HN 0.574 8.907 8.230 0.172 0.000 0.413 46 E N 3.090 123.169 120.200 -0.202 0.000 2.014 46 E HA 0.252 4.490 4.350 -0.187 0.000 0.275 46 E C -1.398 174.819 176.600 -0.638 0.000 0.997 46 E CA -0.975 55.244 56.400 -0.302 0.000 0.804 46 E CB 0.930 30.568 29.700 -0.104 0.000 1.090 46 E HN 0.099 8.335 8.360 -0.207 0.000 0.401 47 F N 5.559 125.164 119.950 -0.574 0.000 2.350 47 F HA 0.341 4.741 4.527 -0.528 -0.189 0.365 47 F C -0.193 175.296 175.800 -0.518 0.000 1.122 47 F CA -0.697 56.977 58.000 -0.543 0.000 1.139 47 F CB 0.979 39.699 39.000 -0.466 0.000 1.220 47 F HN 0.576 8.753 8.300 -0.206 0.000 0.499 48 F N 2.533 122.226 119.950 -0.430 0.000 2.375 48 F HA 0.621 5.278 4.527 -0.010 -0.136 0.333 48 F C -1.299 174.627 175.800 0.210 0.000 1.104 48 F CA -3.428 54.494 58.000 -0.129 0.000 1.149 48 F CB 1.238 40.116 39.000 -0.203 0.000 1.190 48 F HN 0.797 8.745 8.300 -0.587 0.000 0.533 49 A N 1.574 124.705 122.820 0.517 0.000 2.489 49 A HA -0.170 4.510 4.320 0.328 -0.163 0.289 49 A C -0.886 176.858 177.584 0.267 0.000 1.216 49 A CA 0.179 52.397 52.037 0.301 0.000 0.883 49 A CB -0.569 18.462 19.000 0.053 0.000 1.110 49 A HN 0.495 8.921 8.150 0.632 0.104 0.523 50 H N 7.249 126.329 119.070 0.017 0.000 2.348 50 H HA 0.256 4.883 4.556 0.119 0.000 0.232 50 H C -2.202 173.124 175.328 -0.004 0.000 1.419 50 H CA -2.366 53.689 56.048 0.012 0.000 1.416 50 H CB 0.100 29.768 29.762 -0.157 0.000 1.510 50 H HN 0.170 8.413 8.280 0.132 0.115 0.507 51 P HA -0.025 4.395 4.420 -0.000 0.000 0.223 51 P C 0.460 177.781 177.300 0.036 0.000 1.151 51 P CA 0.816 63.942 63.100 0.044 0.000 0.787 51 P CB 0.868 32.589 31.700 0.034 0.000 0.788 52 G N 1.142 110.014 108.800 0.120 0.000 3.213 52 G HA2 0.005 3.996 3.960 0.051 0.000 0.263 52 G HA3 0.005 4.063 3.960 0.164 0.000 0.263 52 G C -1.708 173.167 174.900 -0.041 0.000 0.829 52 G CA -0.435 44.719 45.100 0.090 0.000 1.983 52 G HN 0.168 8.553 8.290 0.254 0.057 0.616 53 L N 2.216 123.335 121.223 -0.172 0.000 2.381 53 L HA 0.308 4.470 4.340 -0.297 0.000 0.274 53 L C -1.834 174.963 176.870 -0.121 0.000 0.988 53 L CA -0.013 54.657 54.840 -0.282 0.000 0.824 53 L CB 3.793 45.567 42.059 -0.474 0.000 1.263 53 L HN -0.756 7.332 8.230 -0.110 0.076 0.410 54 D N 6.687 127.046 120.400 -0.069 0.000 2.316 54 D HA 0.309 4.918 4.640 -0.051 0.000 0.245 54 D C -0.927 175.312 176.300 -0.103 0.000 1.171 54 D CA -3.086 50.882 54.000 -0.054 0.000 0.856 54 D CB 1.720 42.516 40.800 -0.007 0.000 1.090 54 D HN 0.254 8.593 8.370 -0.051 0.000 0.476 55 P HA -0.131 4.242 4.420 -0.274 -0.118 0.218 55 P C 0.324 177.447 177.300 -0.294 0.000 1.146 55 P CA 1.190 64.080 63.100 -0.351 0.000 0.813 55 P CB 0.505 31.734 31.700 -0.785 0.000 0.778 56 L N -4.524 116.584 121.223 -0.193 0.000 2.044 56 L HA -0.125 4.131 4.340 -0.139 0.000 0.205 56 L C 0.682 177.515 176.870 -0.060 0.000 1.075 56 L CA 1.708 56.481 54.840 -0.112 0.000 0.747 56 L CB -0.291 41.737 42.059 -0.051 0.000 0.903 56 L HN -0.545 7.530 8.230 -0.152 0.064 0.435 57 A N -3.714 119.109 122.820 0.004 0.000 2.261 57 A HA 0.006 4.411 4.320 0.142 0.000 0.208 57 A C 0.116 177.801 177.584 0.169 0.000 1.223 57 A CA 0.222 52.323 52.037 0.107 0.000 0.833 57 A CB -0.013 19.061 19.000 0.123 0.000 0.830 57 A HN -0.481 7.974 8.150 -0.006 -0.308 0.483 58 S N -0.159 115.585 115.700 0.074 0.000 3.065 58 S HA -0.045 4.628 4.470 0.338 0.000 0.311 58 S C -0.205 174.504 174.600 0.183 0.000 1.204 58 S CA -0.913 57.406 58.200 0.199 0.000 1.040 58 S CB -0.529 62.730 63.200 0.099 0.000 1.436 58 S HN -0.237 7.979 8.310 -0.017 0.084 0.532 59 W N 8.556 129.850 121.300 -0.010 0.000 1.438 59 W HA -0.036 4.598 4.660 -0.043 0.000 0.455 59 W C -1.566 174.766 176.519 -0.311 0.000 0.656 59 W CA 0.283 57.544 57.345 -0.141 0.000 2.049 59 W CB -1.775 27.577 29.460 -0.180 0.000 1.683 59 W HN -0.076 8.347 8.180 0.405 0.000 0.228 60 F N 2.817 122.851 119.950 0.139 0.000 2.771 60 F HA 0.289 4.888 4.527 0.120 0.000 0.365 60 F C -1.440 174.383 175.800 0.037 0.000 1.169 60 F CA -0.808 57.243 58.000 0.086 0.000 1.093 60 F CB 1.341 40.361 39.000 0.034 0.000 1.363 60 F HN -0.243 8.134 8.300 0.262 0.080 0.496 61 S N 3.337 119.145 115.700 0.180 0.000 2.578 61 S HA 0.702 5.390 4.470 0.117 -0.147 0.301 61 S C -1.049 173.615 174.600 0.107 0.000 1.091 61 S CA -1.467 56.807 58.200 0.123 0.000 1.032 61 S CB 2.507 65.763 63.200 0.093 0.000 1.064 61 S HN 0.136 8.548 8.310 0.170 0.000 0.508 62 C N 1.264 120.619 119.300 0.090 0.000 2.931 62 C HA 0.416 4.921 4.460 0.075 0.000 0.370 62 C C -0.308 174.732 174.990 0.084 0.000 1.071 62 C CA -1.446 57.615 59.018 0.073 0.000 1.266 62 C CB 3.138 30.897 27.740 0.032 0.000 1.691 62 C HN 0.222 8.511 8.230 0.098 0.000 0.511 63 C N 4.869 124.220 119.300 0.085 0.000 2.514 63 C HA 0.215 4.900 4.460 0.101 -0.164 0.392 63 C C -0.028 175.007 174.990 0.076 0.000 1.294 63 C CA -0.447 58.625 59.018 0.091 0.000 1.957 63 C CB 0.709 28.510 27.740 0.101 0.000 2.541 63 C HN 0.412 8.690 8.230 0.079 0.000 0.569 64 L N 5.772 127.037 121.223 0.070 0.000 2.259 64 L HA 0.126 4.486 4.340 0.034 0.000 0.288 64 L C -0.884 175.996 176.870 0.016 0.000 1.051 64 L CA -0.869 53.987 54.840 0.027 0.000 0.824 64 L CB -0.002 42.034 42.059 -0.039 0.000 1.206 64 L HN 0.628 8.910 8.230 0.087 0.000 0.429 65 R N 4.711 125.223 120.500 0.020 0.000 3.657 65 R HA 0.064 4.431 4.340 0.044 0.000 0.220 65 R C -1.001 175.306 176.300 0.011 0.000 1.548 65 R CA -1.030 55.089 56.100 0.031 0.000 1.465 65 R CB -1.092 29.236 30.300 0.047 0.000 1.330 65 R HN 0.457 8.742 8.270 0.025 0.000 0.707 66 L N 2.216 123.441 121.223 0.002 0.000 2.290 66 L HA 0.050 4.374 4.340 -0.028 0.000 0.284 66 L C 0.835 177.714 176.870 0.015 0.000 1.078 66 L CA -0.412 54.423 54.840 -0.008 0.000 0.815 66 L CB 0.857 42.911 42.059 -0.008 0.000 1.162 66 L HN -0.621 7.549 8.230 0.004 0.063 0.435 67 D N 2.752 123.159 120.400 0.012 0.000 2.221 67 D HA -0.256 4.485 4.640 0.021 -0.088 0.204 67 D C -0.987 175.328 176.300 0.025 0.000 0.982 67 D CA 2.785 56.796 54.000 0.018 0.000 0.857 67 D CB 0.247 41.055 40.800 0.013 0.000 0.934 67 D HN 0.520 8.892 8.370 0.002 0.000 0.475 68 D N -4.113 116.308 120.400 0.035 0.000 2.350 68 D HA 0.058 4.721 4.640 0.038 0.000 0.245 68 D C -0.687 175.658 176.300 0.075 0.000 1.036 68 D CA -0.697 53.331 54.000 0.047 0.000 0.848 68 D CB 1.776 42.605 40.800 0.048 0.000 1.307 68 D HN -0.837 7.554 8.370 0.034 0.000 0.469 69 L N 4.207 125.476 121.223 0.077 0.000 2.307 69 L HA 0.072 4.510 4.340 0.163 0.000 0.211 69 L C 0.530 177.492 176.870 0.154 0.000 1.099 69 L CA 0.676 55.587 54.840 0.119 0.000 0.816 69 L CB 0.538 42.639 42.059 0.071 0.000 0.952 69 L HN -0.159 8.296 8.230 0.055 -0.192 0.455 70 A N -0.968 121.917 122.820 0.107 0.000 1.902 70 A HA -0.323 4.080 4.320 0.137 0.000 0.217 70 A C 1.762 179.418 177.584 0.121 0.000 1.181 70 A CA 3.211 55.315 52.037 0.112 0.000 0.623 70 A CB -0.990 18.049 19.000 0.066 0.000 0.818 70 A HN -0.232 8.400 8.150 0.079 -0.434 0.443 71 E N -0.862 119.405 120.200 0.110 0.000 2.026 71 E HA -0.336 4.053 4.350 0.065 0.000 0.206 71 E C 1.744 178.424 176.600 0.133 0.000 1.028 71 E CA 2.890 59.352 56.400 0.104 0.000 0.845 71 E CB -0.377 29.382 29.700 0.098 0.000 0.772 71 E HN -0.568 8.123 8.360 0.097 -0.272 0.462 72 F N -0.409 119.573 119.950 0.053 0.000 2.216 72 F HA -0.307 4.232 4.527 0.019 0.000 0.300 72 F C 1.971 177.805 175.800 0.057 0.000 1.085 72 F CA 3.125 61.158 58.000 0.054 0.000 1.326 72 F CB 0.153 39.202 39.000 0.082 0.000 1.027 72 F HN -0.117 8.371 8.300 0.314 0.000 0.497 73 Y N 0.370 120.679 120.300 0.015 0.000 2.200 73 Y HA -0.534 3.939 4.550 -0.128 0.000 0.290 73 Y C 1.602 177.442 175.900 -0.099 0.000 1.137 73 Y CA 4.692 62.757 58.100 -0.059 0.000 1.163 73 Y CB 0.082 38.556 38.460 0.024 0.000 0.988 73 Y HN -0.524 7.941 8.280 0.308 0.000 0.518 74 R N -1.553 118.943 120.500 -0.007 0.000 2.091 74 R HA -0.489 3.806 4.340 -0.076 0.000 0.238 74 R C 2.407 178.612 176.300 -0.158 0.000 1.136 74 R CA 3.694 59.752 56.100 -0.069 0.000 0.959 74 R CB -0.457 29.843 30.300 -0.000 0.000 0.856 74 R HN -0.241 8.083 8.270 0.090 0.000 0.437 75 Q N 1.002 120.691 119.800 -0.186 0.000 2.045 75 Q HA -0.352 3.881 4.340 -0.179 0.000 0.206 75 Q C 2.127 177.907 176.000 -0.367 0.000 0.991 75 Q CA 3.309 58.960 55.803 -0.254 0.000 0.851 75 Q CB -0.134 28.452 28.738 -0.253 0.000 0.911 75 Q HN 0.320 8.513 8.270 -0.129 0.000 0.418 76 C N -1.614 117.365 119.300 -0.535 0.000 2.398 76 C HA -0.590 3.562 4.460 -0.513 0.000 0.276 76 C C 2.027 176.780 174.990 -0.395 0.000 1.222 76 C CA 4.937 63.637 59.018 -0.530 0.000 1.746 76 C CB -0.210 27.140 27.740 -0.651 0.000 2.039 76 C HN -0.258 7.594 8.230 -0.630 0.000 0.470 77 K N -2.778 117.392 120.400 -0.384 0.000 2.057 77 K HA -0.211 3.970 4.320 -0.232 0.000 0.207 77 K C 1.709 178.204 176.600 -0.174 0.000 1.049 77 K CA 2.799 58.935 56.287 -0.251 0.000 0.931 77 K CB -0.068 32.307 32.500 -0.209 0.000 0.714 77 K HN -0.506 7.458 8.250 -0.475 0.000 0.440 78 S N -1.541 114.059 115.700 -0.166 0.000 2.395 78 S HA -0.071 4.339 4.470 -0.101 0.000 0.225 78 S C 1.983 176.506 174.600 -0.129 0.000 1.027 78 S CA 2.149 60.275 58.200 -0.125 0.000 0.965 78 S CB 1.059 64.198 63.200 -0.103 0.000 0.812 78 S HN -0.232 7.960 8.310 -0.198 0.000 0.482 79 V N -2.592 117.223 119.914 -0.165 0.000 2.427 79 V HA -0.002 4.044 4.120 -0.124 0.000 0.248 79 V C 0.581 176.587 176.094 -0.147 0.000 1.051 79 V CA 0.993 63.197 62.300 -0.159 0.000 1.048 79 V CB 0.173 31.879 31.823 -0.196 0.000 0.666 79 V HN -0.081 7.989 8.190 -0.202 0.000 0.456 80 G N 0.167 108.870 108.800 -0.160 0.000 2.508 80 G HA2 -0.102 3.796 3.960 -0.104 0.000 0.232 80 G HA3 -0.102 3.801 3.960 -0.097 0.000 0.232 80 G C -1.583 173.249 174.900 -0.114 0.000 1.450 80 G CA -0.304 44.725 45.100 -0.120 0.000 0.923 80 G HN -0.762 7.413 8.290 -0.191 0.000 0.559 81 I N 1.668 122.155 120.570 -0.138 0.000 2.500 81 I HA 0.266 4.419 4.170 -0.028 0.000 0.286 81 I C -2.163 173.889 176.117 -0.109 0.000 1.063 81 I CA -0.804 60.435 61.300 -0.100 0.000 1.062 81 I CB 2.101 40.015 38.000 -0.143 0.000 1.223 81 I HN -0.431 7.676 8.210 -0.172 0.000 0.435 82 Q N 6.413 126.172 119.800 -0.068 0.000 2.288 82 Q HA 0.078 4.378 4.340 -0.066 0.000 0.254 82 Q C -0.950 175.016 176.000 -0.057 0.000 0.932 82 Q CA -0.780 54.987 55.803 -0.060 0.000 0.902 82 Q CB 0.930 29.643 28.738 -0.041 0.000 1.203 82 Q HN 0.378 8.622 8.270 -0.044 0.000 0.415 83 E N 5.515 125.694 120.200 -0.035 0.000 2.003 83 E HA 0.052 4.574 4.350 -0.014 -0.181 0.279 83 E C -0.624 176.004 176.600 0.046 0.000 1.132 83 E CA -0.182 56.226 56.400 0.013 0.000 0.888 83 E CB 0.095 29.833 29.700 0.063 0.000 1.056 83 E HN 0.325 8.663 8.360 -0.037 0.000 0.399 84 T N 5.468 120.054 114.554 0.054 0.000 2.993 84 T HA 0.334 4.737 4.350 0.088 0.000 0.312 84 T C 0.747 175.573 174.700 0.211 0.000 1.115 84 T CA -1.985 60.169 62.100 0.090 0.000 1.027 84 T CB 1.553 70.444 68.868 0.038 0.000 1.116 84 T HN -0.381 7.851 8.240 -0.013 0.000 0.464 85 S N 7.764 123.576 115.700 0.188 0.000 2.356 85 S HA -0.129 4.516 4.470 0.291 0.000 0.223 85 S C 0.617 175.301 174.600 0.141 0.000 1.032 85 S CA 1.772 60.080 58.200 0.179 0.000 1.005 85 S CB 0.088 63.326 63.200 0.064 0.000 0.867 85 S HN 0.532 8.914 8.310 0.120 0.000 0.449 86 S N 2.001 117.755 115.700 0.090 0.000 2.429 86 S HA 0.125 4.646 4.470 0.084 0.000 0.302 86 S C -1.372 173.263 174.600 0.059 0.000 1.115 86 S CA -0.284 57.958 58.200 0.071 0.000 1.095 86 S CB 0.306 63.532 63.200 0.043 0.000 0.987 86 S HN -0.540 7.816 8.310 0.077 0.000 0.474 87 G N 5.266 114.113 108.800 0.078 0.000 2.352 87 G HA2 -0.059 3.884 3.960 -0.029 0.000 0.305 87 G HA3 -0.059 3.901 3.960 0.001 0.000 0.305 87 G C -3.490 171.487 174.900 0.128 0.000 1.537 87 G CA 0.041 45.163 45.100 0.036 0.000 0.959 87 G HN 0.007 8.366 8.290 0.116 0.000 0.668 88 Y N -2.734 117.530 120.300 -0.060 0.000 2.323 88 Y HA 0.446 4.936 4.550 -0.100 0.000 0.322 88 Y C -2.378 173.439 175.900 -0.137 0.000 1.133 88 Y CA -2.888 55.153 58.100 -0.099 0.000 1.093 88 Y CB 1.156 39.558 38.460 -0.096 0.000 1.203 88 Y HN -0.087 8.060 8.280 -0.221 0.000 0.427 89 P HA 0.108 4.691 4.420 -0.071 -0.205 0.275 89 P C -1.798 175.493 177.300 -0.016 0.000 1.228 89 P CA -0.346 62.708 63.100 -0.077 0.000 0.786 89 P CB 1.206 32.805 31.700 -0.168 0.000 0.927 90 R N -3.166 117.323 120.500 -0.018 0.000 2.774 90 R HA 0.711 5.189 4.340 -0.071 -0.180 0.272 90 R C -1.432 174.772 176.300 -0.160 0.000 1.000 90 R CA -1.662 54.387 56.100 -0.085 0.000 0.906 90 R CB 3.960 34.210 30.300 -0.083 0.000 1.227 90 R HN 0.039 8.198 8.270 -0.008 0.106 0.468 91 I N -4.719 115.709 120.570 -0.236 0.000 2.730 91 I HA 0.771 4.987 4.170 -0.163 -0.144 0.298 91 I C -1.550 174.416 176.117 -0.251 0.000 1.089 91 I CA -1.905 59.283 61.300 -0.187 0.000 1.041 91 I CB 3.718 41.642 38.000 -0.128 0.000 1.235 91 I HN -0.147 7.950 8.210 -0.189 0.000 0.423 92 H N 2.672 121.897 119.070 0.257 0.000 2.717 92 H HA 0.514 5.165 4.556 0.158 0.000 0.366 92 H C -0.836 174.527 175.328 0.058 0.000 1.132 92 H CA -1.414 54.732 56.048 0.163 0.000 1.180 92 H CB 4.163 33.969 29.762 0.074 0.000 1.678 92 H HN -0.050 8.330 8.280 0.167 0.000 0.537 93 A N 2.528 125.373 122.820 0.042 0.000 2.327 93 A HA 0.179 3.929 4.320 -0.949 0.000 0.255 93 A C -1.552 175.828 177.584 -0.341 0.000 1.099 93 A CA -1.744 50.085 52.037 -0.346 0.000 0.801 93 A CB -0.712 18.209 19.000 -0.132 0.000 1.062 93 A HN 0.457 8.702 8.150 0.158 0.000 0.496 94 P HA -0.092 4.282 4.420 -0.200 -0.074 0.269 94 P C -1.268 175.946 177.300 -0.142 0.000 1.252 94 P CA 0.200 63.161 63.100 -0.231 0.000 0.780 94 P CB -0.255 31.316 31.700 -0.215 0.000 0.829 95 E N 4.444 124.574 120.200 -0.116 0.000 2.370 95 E HA 0.361 4.661 4.350 -0.084 0.000 0.259 95 E C -1.267 175.272 176.600 -0.101 0.000 0.947 95 E CA -1.354 54.990 56.400 -0.094 0.000 0.809 95 E CB 4.034 33.686 29.700 -0.079 0.000 1.300 95 E HN 0.187 8.476 8.360 -0.117 0.000 0.419 96 L N -1.585 119.585 121.223 -0.087 0.000 2.408 96 L HA 0.306 4.574 4.340 -0.121 0.000 0.268 96 L C -0.447 176.376 176.870 -0.079 0.000 0.986 96 L CA -0.060 54.725 54.840 -0.091 0.000 0.820 96 L CB 2.086 44.104 42.059 -0.069 0.000 1.303 96 L HN 0.371 8.556 8.230 -0.074 0.000 0.411 97 Q N 1.500 121.247 119.800 -0.089 0.000 1.633 97 Q HA 0.045 4.354 4.340 -0.051 0.000 0.145 97 Q C -1.306 174.670 176.000 -0.041 0.000 0.447 97 Q CA 0.297 56.055 55.803 -0.075 0.000 0.754 97 Q CB 1.830 30.500 28.738 -0.112 0.000 0.819 97 Q HN 0.407 8.608 8.270 -0.113 0.000 0.205 98 E N -0.726 119.449 120.200 -0.041 0.000 3.914 98 E HA 0.164 4.540 4.350 0.044 0.000 0.241 98 E C -2.167 174.557 176.600 0.206 0.000 1.127 98 E CA 0.393 56.827 56.400 0.057 0.000 1.369 98 E CB 0.095 nan 29.700 nan 0.000 1.231 98 E HN 0.171 8.369 8.360 -0.122 0.089 0.396 99 W N -3.110 118.194 121.300 0.007 0.000 4.502 99 W HA 0.175 4.839 4.660 0.007 0.000 0.167 99 W C -1.372 175.151 176.519 0.007 0.000 3.449 99 W CA -0.093 57.256 57.345 0.007 0.000 1.214 99 W CB 0.593 30.059 29.460 0.009 0.000 2.088 99 W HN -0.594 7.554 8.180 -0.054 0.000 0.386 100 G N -2.186 106.689 108.800 0.123 0.000 2.633 100 G HA2 0.353 4.354 3.960 0.069 0.000 0.198 100 G HA3 0.353 4.392 3.960 0.131 0.000 0.198 100 G C -1.244 173.641 174.900 -0.026 0.000 1.198 100 G CA 0.050 45.190 45.100 0.066 0.000 0.685 100 G HN -0.146 8.161 8.290 0.029 0.000 0.868 101 G N -0.167 108.568 108.800 -0.109 0.000 3.359 101 G HA2 0.350 4.267 3.960 -0.072 0.000 0.187 101 G HA3 0.350 4.264 3.960 -0.078 0.000 0.187 101 G C -2.124 172.676 174.900 -0.166 0.000 1.294 101 G CA -0.228 44.807 45.100 -0.108 0.000 0.769 101 G HN -0.604 7.484 8.290 -0.200 0.081 0.733 102 T N 2.772 117.232 114.554 -0.156 0.000 2.906 102 T HA 0.642 5.043 4.350 -0.174 -0.156 0.295 102 T C -1.891 172.717 174.700 -0.153 0.000 1.061 102 T CA -1.880 60.130 62.100 -0.151 0.000 1.000 102 T CB 1.967 70.773 68.868 -0.102 0.000 1.103 102 T HN -0.309 7.857 8.240 -0.123 0.000 0.486 103 M N 5.086 124.601 119.600 -0.141 0.000 2.433 103 M HA 0.688 5.284 4.480 -0.066 -0.155 0.290 103 M C -2.800 173.457 176.300 -0.072 0.000 1.173 103 M CA -0.878 54.364 55.300 -0.097 0.000 0.905 103 M CB 4.630 37.158 32.600 -0.119 0.000 1.692 103 M HN -0.299 7.906 8.290 -0.142 0.000 0.462 104 A N 2.115 124.919 122.820 -0.028 0.000 2.414 104 A HA 0.825 5.259 4.320 -0.044 -0.140 0.278 104 A C -2.440 175.212 177.584 0.113 0.000 1.228 104 A CA -2.351 49.678 52.037 -0.013 0.000 0.857 104 A CB 3.889 22.806 19.000 -0.139 0.000 1.389 104 A HN 0.851 9.006 8.150 0.009 0.000 0.452 105 A N -2.915 120.018 122.820 0.189 0.000 2.454 105 A HA 0.935 5.505 4.320 0.184 -0.139 0.302 105 A C -2.384 175.321 177.584 0.203 0.000 1.079 105 A CA -1.873 50.286 52.037 0.203 0.000 0.731 105 A CB 3.933 23.076 19.000 0.239 0.000 1.299 105 A HN 0.423 8.687 8.150 0.190 0.000 0.413 106 L N 2.315 123.645 121.223 0.178 0.000 2.470 106 L HA 0.704 5.234 4.340 0.093 -0.134 0.268 106 L C -2.611 174.341 176.870 0.137 0.000 0.964 106 L CA -0.334 54.602 54.840 0.160 0.000 0.839 106 L CB 4.744 46.958 42.059 0.257 0.000 1.276 106 L HN 0.362 8.704 8.230 0.186 0.000 0.403 107 V N 6.795 126.757 119.914 0.080 0.000 2.555 107 V HA 0.818 5.220 4.120 0.071 -0.240 0.302 107 V C -0.584 175.489 176.094 -0.036 0.000 1.038 107 V CA -2.410 59.916 62.300 0.043 0.000 0.887 107 V CB 3.504 35.335 31.823 0.013 0.000 0.991 107 V HN 1.023 9.238 8.190 0.042 0.000 0.434 108 D N 6.539 126.842 120.400 -0.163 0.000 2.506 108 D HA 0.307 4.114 4.640 -1.388 0.000 0.272 108 D C -0.615 175.392 176.300 -0.488 0.000 1.214 108 D CA -2.467 51.122 54.000 -0.686 0.000 1.067 108 D CB -1.056 39.442 40.800 -0.504 0.000 1.117 108 D HN -0.399 7.946 8.370 -0.041 0.000 0.578 109 P HA -0.169 4.254 4.420 0.006 0.000 0.219 109 P C 0.046 177.337 177.300 -0.014 0.000 1.146 109 P CA 2.035 65.032 63.100 -0.171 0.000 0.808 109 P CB 0.155 31.707 31.700 -0.247 0.000 0.779 110 D N -4.521 115.809 120.400 -0.115 0.000 2.183 110 D HA -0.213 4.366 4.640 -0.101 0.000 0.203 110 D C 0.059 176.247 176.300 -0.187 0.000 0.969 110 D CA 1.885 55.816 54.000 -0.115 0.000 0.842 110 D CB 0.363 41.115 40.800 -0.081 0.000 0.957 110 D HN -0.038 8.282 8.370 -0.183 -0.059 0.484 111 G N -1.450 107.243 108.800 -0.178 0.000 2.580 111 G HA2 -0.356 3.483 3.960 -0.202 0.000 0.204 111 G HA3 -0.356 3.461 3.960 -0.238 0.000 0.204 111 G C -1.590 173.285 174.900 -0.041 0.000 1.107 111 G CA -0.306 44.688 45.100 -0.177 0.000 0.881 111 G HN 0.043 8.570 8.290 -0.125 -0.312 0.497 112 T N 3.688 118.256 114.554 0.022 0.000 2.770 112 T HA 0.360 4.893 4.350 0.109 -0.118 0.283 112 T C -1.808 172.961 174.700 0.115 0.000 0.988 112 T CA -0.253 61.909 62.100 0.102 0.000 0.957 112 T CB 2.156 71.139 68.868 0.192 0.000 0.930 112 T HN 0.290 8.917 8.240 0.007 -0.383 0.443 113 L N 9.458 130.742 121.223 0.102 0.000 2.328 113 L HA 0.280 4.673 4.340 0.089 0.000 0.280 113 L C -2.262 174.680 176.870 0.121 0.000 1.111 113 L CA -0.701 54.193 54.840 0.091 0.000 0.909 113 L CB 0.641 42.725 42.059 0.042 0.000 1.277 113 L HN 0.685 8.983 8.230 0.113 0.000 0.433 114 L N 7.760 129.078 121.223 0.158 0.000 2.283 114 L HA 0.359 5.007 4.340 0.146 -0.220 0.287 114 L C -0.854 176.119 176.870 0.170 0.000 1.073 114 L CA -0.597 54.349 54.840 0.176 0.000 0.822 114 L CB 0.016 42.222 42.059 0.246 0.000 1.186 114 L HN 0.788 9.120 8.230 0.171 0.000 0.436 115 R N 4.560 125.143 120.500 0.139 0.000 2.196 115 R HA 0.217 4.747 4.340 0.131 -0.112 0.340 115 R C -0.955 175.420 176.300 0.125 0.000 1.043 115 R CA -0.938 55.237 56.100 0.126 0.000 0.883 115 R CB 0.284 30.649 30.300 0.108 0.000 1.078 115 R HN 0.156 8.502 8.270 0.126 0.000 0.462 116 L N 5.524 126.830 121.223 0.139 0.000 2.272 116 L HA 0.442 4.982 4.340 0.135 -0.119 0.289 116 L C -1.054 175.871 176.870 0.092 0.000 1.032 116 L CA -0.539 54.392 54.840 0.152 0.000 0.810 116 L CB 0.408 42.630 42.059 0.271 0.000 1.205 116 L HN 0.595 8.808 8.230 0.144 0.103 0.422 117 I N 0.790 121.402 120.570 0.069 0.000 3.580 117 I HA 0.316 4.493 4.170 0.012 0.000 0.296 117 I C -1.787 174.351 176.117 0.035 0.000 1.146 117 I CA -2.245 59.076 61.300 0.036 0.000 1.051 117 I CB 4.054 42.077 38.000 0.039 0.000 1.364 117 I HN 0.160 8.411 8.210 0.068 0.000 0.482 118 Q N -0.204 119.611 119.800 0.024 0.000 3.180 118 Q HA 0.144 4.609 4.340 0.030 -0.107 0.317 118 Q C -0.782 175.233 176.000 0.025 0.000 0.824 118 Q CA -1.886 53.930 55.803 0.022 0.000 0.926 118 Q CB 0.257 28.996 28.738 0.002 0.000 1.487 118 Q HN 0.122 8.404 8.270 0.021 0.000 0.389 119 N N 1.904 120.622 118.700 0.029 0.000 2.356 119 N HA -0.152 4.637 4.740 0.046 -0.021 0.252 119 N C 0.361 175.893 175.510 0.037 0.000 1.241 119 N CA 0.953 54.024 53.050 0.036 0.000 0.861 119 N CB 0.848 39.354 38.487 0.031 0.000 1.075 119 N HN -0.090 8.156 8.380 0.028 0.151 0.461 120 E N 5.884 126.114 120.200 0.050 0.000 2.405 120 E HA -0.266 4.195 4.350 0.069 -0.069 0.262 120 E C 0.403 177.028 176.600 0.042 0.000 0.703 120 E CA 1.175 57.608 56.400 0.056 0.000 0.952 120 E CB -1.103 28.636 29.700 0.064 0.000 0.823 120 E HN 0.278 8.672 8.360 0.058 0.000 0.407 121 L N -1.270 119.974 121.223 0.036 0.000 4.775 121 L HA -0.480 3.873 4.340 0.022 0.000 0.388 121 L C 1.355 178.240 176.870 0.026 0.000 1.571 121 L CA 1.884 56.740 54.840 0.027 0.000 2.261 121 L CB -2.460 39.611 42.059 0.020 0.000 1.390 121 L HN 0.300 8.549 8.230 0.031 0.000 0.654 122 L N -0.619 120.629 121.223 0.042 0.000 2.034 122 L HA -0.426 4.001 4.340 0.019 -0.075 0.217 122 L C 2.572 179.438 176.870 -0.007 0.000 1.077 122 L CA 2.143 57.007 54.840 0.040 0.000 0.769 122 L CB -0.618 41.499 42.059 0.096 0.000 0.890 122 L HN -0.043 8.195 8.230 0.052 0.023 0.435 123 A N -2.516 120.328 122.820 0.039 0.000 2.340 123 A HA -0.353 4.266 4.320 0.314 -0.111 0.219 123 A C 0.058 177.414 177.584 -0.380 0.000 1.207 123 A CA 0.510 52.584 52.037 0.061 0.000 0.684 123 A CB -1.075 18.002 19.000 0.129 0.000 0.803 123 A HN -0.356 7.913 8.150 0.087 -0.067 0.506 124 G N -3.630 104.872 108.800 -0.496 0.000 2.247 124 G HA2 -0.418 3.270 3.960 -0.484 0.000 0.260 124 G HA3 -0.418 3.020 3.960 -0.870 0.000 0.260 124 G C -0.484 173.633 174.900 -1.306 0.000 0.852 124 G CA 0.080 44.691 45.100 -0.816 0.000 1.281 124 G HN 0.153 8.130 8.290 -0.260 0.157 0.378 125 I N 1.201 121.333 120.570 -0.729 0.000 2.752 125 I HA -0.356 3.447 4.170 -0.734 -0.074 0.289 125 I C -0.288 175.480 176.117 -0.581 0.000 1.197 125 I CA 1.633 62.582 61.300 -0.585 0.000 1.432 125 I CB 0.364 38.224 38.000 -0.234 0.000 1.359 125 I HN -0.502 7.310 8.210 -0.467 0.118 0.571 126 S N 0.000 115.452 115.700 -0.413 0.000 2.498 126 S HA 0.000 4.413 4.470 -0.096 0.000 0.327 126 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 126 S CB 0.000 63.381 63.200 0.302 0.000 0.593 126 S HN 0.000 7.976 8.310 -0.561 -0.003 0.517