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 2kup_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLNR DSVPDNHPTK FKVTNVDDEG VELGSGVMEL TQSELVLHLH DATA SEQUENCE RREAVRWPYL CLRRYGYDSN LFSFESGRRC QTGQGIFAFK CSRAEEIFNL DATA SEQUENCE LQDLMQCNSI NVMEEPVIIT RNSHPAELDL PRAPQPPNAL GYTVSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.940 3.960 -0.033 0.000 0.244 1 G C 0.000 174.881 174.900 -0.031 0.000 0.946 1 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 2 S N -0.212 115.471 115.700 -0.028 0.000 2.655 2 S HA 0.412 4.866 4.470 -0.026 0.000 0.266 2 S C -1.630 172.955 174.600 -0.025 0.000 1.149 2 S CA -0.155 58.029 58.200 -0.027 0.000 0.818 2 S CB 0.884 64.066 63.200 -0.030 0.000 1.130 2 S HN 0.205 8.498 8.310 -0.028 0.000 0.476 3 S N 0.140 115.825 115.700 -0.026 0.000 2.611 3 S HA 0.253 4.710 4.470 -0.021 0.000 0.268 3 S C -1.755 172.829 174.600 -0.027 0.000 1.156 3 S CA -0.239 57.947 58.200 -0.023 0.000 0.817 3 S CB 1.428 64.617 63.200 -0.019 0.000 1.122 3 S HN 0.386 8.678 8.310 -0.029 0.000 0.466 4 G N 0.719 109.505 108.800 -0.023 0.000 2.535 4 G HA2 0.274 4.221 3.960 -0.021 0.000 0.662 4 G HA3 0.274 4.216 3.960 -0.030 0.000 0.662 4 G C -2.305 172.582 174.900 -0.023 0.000 1.417 4 G CA -0.827 44.258 45.100 -0.025 0.000 0.866 4 G HN 0.468 8.747 8.290 -0.019 0.000 0.647 5 S N 0.499 116.187 115.700 -0.019 0.000 2.570 5 S HA 0.445 4.907 4.470 -0.014 0.000 0.270 5 S C -1.289 173.303 174.600 -0.013 0.000 1.149 5 S CA 0.360 58.551 58.200 -0.014 0.000 0.837 5 S CB 2.256 65.450 63.200 -0.009 0.000 1.124 5 S HN 0.228 8.527 8.310 -0.018 0.000 0.465 6 S N 1.450 117.145 115.700 -0.010 0.000 2.537 6 S HA 0.119 4.584 4.470 -0.009 0.000 0.271 6 S C 0.537 175.133 174.600 -0.006 0.000 1.148 6 S CA 0.239 58.434 58.200 -0.009 0.000 0.868 6 S CB 1.315 64.508 63.200 -0.011 0.000 1.115 6 S HN -0.163 8.143 8.310 -0.007 0.000 0.461 7 G N 2.827 111.624 108.800 -0.006 0.000 3.414 7 G HA2 0.162 4.119 3.960 -0.004 0.000 0.258 7 G HA3 0.162 4.119 3.960 -0.005 0.000 0.258 7 G C -1.010 173.887 174.900 -0.005 0.000 1.348 7 G CA -0.103 44.995 45.100 -0.005 0.000 1.319 7 G HN 0.247 8.533 8.290 -0.007 0.000 0.555 8 L N 0.009 121.229 121.223 -0.003 0.000 2.309 8 L HA 0.041 4.379 4.340 -0.004 0.000 0.282 8 L C -0.402 176.468 176.870 -0.001 0.000 1.036 8 L CA -0.604 54.234 54.840 -0.003 0.000 0.806 8 L CB 1.142 43.199 42.059 -0.003 0.000 1.220 8 L HN -0.821 7.299 8.230 -0.003 0.108 0.429 9 N N 2.983 121.681 118.700 -0.003 0.000 2.354 9 N HA 0.016 4.752 4.740 -0.007 0.000 0.246 9 N C -0.843 174.665 175.510 -0.002 0.000 1.285 9 N CA 0.552 53.599 53.050 -0.005 0.000 0.925 9 N CB 0.599 39.082 38.487 -0.008 0.000 1.174 9 N HN 0.115 8.493 8.380 -0.004 0.000 0.478 10 R N -0.095 120.400 120.500 -0.007 0.000 2.451 10 R HA 0.180 4.520 4.340 0.001 0.000 0.307 10 R C -0.382 175.908 176.300 -0.017 0.000 0.965 10 R CA -0.336 55.760 56.100 -0.007 0.000 0.865 10 R CB 0.273 30.568 30.300 -0.009 0.000 1.174 10 R HN 0.379 8.641 8.270 -0.014 0.000 0.455 11 D N 3.096 123.489 120.400 -0.011 0.000 2.277 11 D HA -0.065 4.566 4.640 -0.014 0.000 0.208 11 D C 0.029 176.319 176.300 -0.016 0.000 0.962 11 D CA 0.999 54.991 54.000 -0.012 0.000 0.865 11 D CB 0.416 41.212 40.800 -0.006 0.000 0.939 11 D HN 0.494 8.860 8.370 -0.005 0.000 0.510 12 S N -1.150 114.538 115.700 -0.019 0.000 2.595 12 S HA -0.017 4.433 4.470 -0.032 0.000 0.270 12 S C -2.241 172.340 174.600 -0.033 0.000 1.145 12 S CA -0.530 57.655 58.200 -0.024 0.000 0.825 12 S CB 2.182 65.376 63.200 -0.010 0.000 1.107 12 S HN -0.547 7.716 8.310 -0.015 0.038 0.461 13 V N 3.232 123.116 119.914 -0.050 0.000 2.407 13 V HA 0.376 4.448 4.120 -0.080 0.000 0.278 13 V C -1.719 174.363 176.094 -0.019 0.000 1.037 13 V CA -3.469 58.787 62.300 -0.073 0.000 0.900 13 V CB 1.102 32.840 31.823 -0.142 0.000 0.983 13 V HN 0.206 8.371 8.190 -0.043 0.000 0.459 14 P HA 0.314 4.745 4.420 0.019 0.000 0.278 14 P C -0.672 176.640 177.300 0.020 0.000 1.266 14 P CA -1.125 61.990 63.100 0.025 0.000 0.807 14 P CB 1.419 33.141 31.700 0.035 0.000 1.094 15 D N -2.365 118.051 120.400 0.028 0.000 2.378 15 D HA -0.211 4.462 4.640 0.054 0.000 0.222 15 D C -0.661 175.661 176.300 0.036 0.000 0.980 15 D CA 1.699 55.726 54.000 0.044 0.000 0.907 15 D CB 0.261 41.093 40.800 0.055 0.000 0.899 15 D HN 0.265 8.652 8.370 0.028 0.000 0.527 16 N N -5.480 113.220 118.700 0.001 0.000 2.240 16 N HA -0.047 4.687 4.740 -0.010 0.000 0.240 16 N C -0.876 174.566 175.510 -0.113 0.000 1.277 16 N CA -1.279 51.753 53.050 -0.030 0.000 0.873 16 N CB -0.606 37.879 38.487 -0.003 0.000 1.222 16 N HN -0.500 7.805 8.380 0.007 0.079 0.507 17 H N 3.808 122.729 119.070 -0.249 0.000 2.948 17 H HA -0.015 4.428 4.556 -0.189 0.000 0.351 17 H C 0.040 175.107 175.328 -0.435 0.000 1.079 17 H CA 0.982 56.856 56.048 -0.290 0.000 1.407 17 H CB 1.779 31.378 29.762 -0.271 0.000 1.373 17 H HN -0.805 7.452 8.280 -0.040 0.000 0.605 18 P HA 0.032 4.318 4.420 -0.222 0.000 0.233 18 P C -0.633 176.576 177.300 -0.152 0.000 1.167 18 P CA 1.304 64.229 63.100 -0.291 0.000 0.770 18 P CB 0.600 32.149 31.700 -0.252 0.000 0.837 19 T N -5.189 109.363 114.554 -0.002 0.000 2.993 19 T HA 0.118 4.546 4.350 0.130 0.000 0.260 19 T C -0.786 173.911 174.700 -0.006 0.000 0.939 19 T CA 0.328 62.474 62.100 0.077 0.000 0.886 19 T CB 2.334 71.283 68.868 0.135 0.000 1.209 19 T HN -0.121 8.315 8.240 0.395 0.042 0.518 20 K N 3.163 123.445 120.400 -0.196 0.000 2.203 20 K HA 0.742 5.249 4.320 0.008 -0.182 0.251 20 K C -0.691 175.603 176.600 -0.510 0.000 0.944 20 K CA -1.092 55.058 56.287 -0.228 0.000 0.829 20 K CB 2.962 35.294 32.500 -0.280 0.000 1.125 20 K HN -0.877 7.384 8.250 0.018 0.000 0.430 21 F N 0.940 120.901 119.950 0.018 0.000 2.617 21 F HA 0.228 4.779 4.527 0.039 0.000 0.325 21 F C -1.042 174.775 175.800 0.029 0.000 1.179 21 F CA -1.162 56.849 58.000 0.019 0.000 0.965 21 F CB 3.904 42.889 39.000 -0.025 0.000 1.232 21 F HN 0.841 9.279 8.300 0.230 0.000 0.461 22 K N 6.050 126.557 120.400 0.178 0.000 2.416 22 K HA 0.152 4.697 4.320 0.134 -0.145 0.283 22 K C -0.805 175.903 176.600 0.179 0.000 1.037 22 K CA 1.193 57.568 56.287 0.148 0.000 0.995 22 K CB 0.207 32.771 32.500 0.107 0.000 0.938 22 K HN 0.504 8.842 8.250 0.147 0.000 0.475 23 V N -1.016 119.005 119.914 0.178 0.000 3.040 23 V HA 0.949 5.351 4.120 0.229 -0.144 0.312 23 V C -1.577 174.667 176.094 0.251 0.000 1.115 23 V CA -3.143 59.291 62.300 0.223 0.000 0.998 23 V CB 3.686 35.629 31.823 0.200 0.000 1.042 23 V HN 0.850 9.033 8.190 0.161 0.103 0.433 24 T N 3.409 118.144 114.554 0.302 0.000 2.949 24 T HA 0.338 4.996 4.350 0.248 -0.159 0.300 24 T C -1.615 173.255 174.700 0.283 0.000 0.988 24 T CA -0.486 61.768 62.100 0.256 0.000 0.993 24 T CB 2.049 71.011 68.868 0.157 0.000 0.984 24 T HN 0.384 8.818 8.240 0.324 0.000 0.442 25 N N 8.591 127.451 118.700 0.267 0.000 2.483 25 N HA 0.036 4.671 4.740 -0.422 -0.148 0.264 25 N C -1.470 173.979 175.510 -0.101 0.000 1.197 25 N CA 1.314 54.330 53.050 -0.058 0.000 0.927 25 N CB 1.111 39.601 38.487 0.005 0.000 1.065 25 N HN 0.503 9.055 8.380 0.286 0.000 0.461 26 V N 0.881 120.665 119.914 -0.216 0.000 3.001 26 V HA 1.074 5.322 4.120 -0.078 -0.175 0.314 26 V C -1.073 174.924 176.094 -0.162 0.000 1.099 26 V CA -3.487 58.733 62.300 -0.132 0.000 0.989 26 V CB 3.361 35.134 31.823 -0.085 0.000 1.040 26 V HN 0.601 8.543 8.190 -0.414 0.000 0.434 27 D N 2.206 122.542 120.400 -0.106 0.000 2.507 27 D HA 0.048 4.616 4.640 -0.121 0.000 0.280 27 D C 0.808 177.045 176.300 -0.105 0.000 1.219 27 D CA -1.411 52.528 54.000 -0.102 0.000 1.085 27 D CB 1.046 41.806 40.800 -0.066 0.000 1.134 27 D HN -0.310 8.014 8.370 -0.076 0.000 0.583 28 D N -1.900 118.444 120.400 -0.094 0.000 2.263 28 D HA -0.233 4.345 4.640 -0.104 0.000 0.208 28 D C 0.102 176.360 176.300 -0.070 0.000 0.971 28 D CA 2.558 56.505 54.000 -0.088 0.000 0.867 28 D CB -0.110 40.643 40.800 -0.079 0.000 0.929 28 D HN 0.308 8.627 8.370 -0.086 0.000 0.492 29 E N -3.802 116.363 120.200 -0.058 0.000 2.452 29 E HA 0.048 4.371 4.350 -0.045 0.000 0.197 29 E C 0.102 176.676 176.600 -0.043 0.000 1.022 29 E CA -0.302 56.071 56.400 -0.046 0.000 0.890 29 E CB 0.452 30.131 29.700 -0.035 0.000 0.918 29 E HN -0.119 8.586 8.360 -0.058 -0.380 0.496 30 G N -0.720 108.049 108.800 -0.052 0.000 2.136 30 G HA2 -0.317 3.610 3.960 -0.056 0.000 0.242 30 G HA3 -0.317 3.622 3.960 -0.036 0.000 0.242 30 G C -0.723 174.160 174.900 -0.028 0.000 0.989 30 G CA 0.234 45.308 45.100 -0.044 0.000 0.682 30 G HN -0.324 7.844 8.290 -0.064 0.083 0.522 31 V N -2.982 116.915 119.914 -0.028 0.000 2.775 31 V HA 0.131 4.247 4.120 -0.008 0.000 0.299 31 V C -0.754 175.333 176.094 -0.012 0.000 1.062 31 V CA -1.137 61.153 62.300 -0.015 0.000 1.063 31 V CB 0.472 32.287 31.823 -0.013 0.000 0.994 31 V HN 0.066 8.666 8.190 -0.037 -0.432 0.483 32 E N 4.509 124.711 120.200 0.003 0.000 2.229 32 E HA -0.015 4.344 4.350 0.015 0.000 0.283 32 E C -0.557 176.053 176.600 0.017 0.000 1.030 32 E CA 0.248 56.658 56.400 0.016 0.000 0.836 32 E CB 0.551 30.270 29.700 0.030 0.000 1.068 32 E HN 0.083 8.447 8.360 0.006 0.000 0.401 33 L N 4.424 125.661 121.223 0.022 0.000 2.435 33 L HA 0.374 4.725 4.340 0.019 0.000 0.195 33 L C 0.578 177.475 176.870 0.045 0.000 1.072 33 L CA 0.675 55.531 54.840 0.025 0.000 0.833 33 L CB 1.267 43.335 42.059 0.015 0.000 1.081 33 L HN 0.574 8.817 8.230 0.022 0.000 0.485 34 G N -2.565 106.277 108.800 0.070 0.000 2.759 34 G HA2 0.215 4.216 3.960 0.068 0.000 0.297 34 G HA3 0.215 4.235 3.960 0.100 0.000 0.297 34 G C -2.602 172.375 174.900 0.130 0.000 1.434 34 G CA 0.022 45.176 45.100 0.091 0.000 0.980 34 G HN -0.784 7.550 8.290 0.073 0.000 0.531 35 S N 1.426 117.196 115.700 0.116 0.000 2.616 35 S HA 0.800 5.511 4.470 0.162 -0.143 0.277 35 S C -0.195 174.497 174.600 0.154 0.000 1.234 35 S CA -1.236 57.045 58.200 0.135 0.000 1.028 35 S CB 1.904 65.162 63.200 0.097 0.000 0.988 35 S HN 0.179 8.541 8.310 0.086 0.000 0.522 36 G N -1.006 107.895 108.800 0.168 0.000 2.649 36 G HA2 0.540 4.679 3.960 0.157 0.000 0.290 36 G HA3 0.540 4.608 3.960 0.179 0.000 0.290 36 G C -3.015 171.973 174.900 0.147 0.000 1.426 36 G CA 0.277 45.475 45.100 0.164 0.000 0.794 36 G HN 0.388 8.782 8.290 0.173 0.000 0.483 37 V N 0.302 120.308 119.914 0.153 0.000 2.409 37 V HA 0.509 4.871 4.120 0.137 -0.160 0.291 37 V C -1.606 174.578 176.094 0.150 0.000 1.020 37 V CA -1.553 60.839 62.300 0.153 0.000 0.848 37 V CB 2.202 34.111 31.823 0.143 0.000 0.990 37 V HN 0.845 9.026 8.190 0.176 0.115 0.430 38 M N 9.042 128.713 119.600 0.118 0.000 2.180 38 M HA 0.368 5.021 4.480 0.020 -0.161 0.358 38 M C -2.201 174.200 176.300 0.168 0.000 1.233 38 M CA -1.428 53.917 55.300 0.075 0.000 1.114 38 M CB 1.929 34.515 32.600 -0.023 0.000 1.594 38 M HN 0.949 9.327 8.290 0.146 0.000 0.467 39 E N 7.381 127.658 120.200 0.127 0.000 2.176 39 E HA 0.631 5.245 4.350 0.177 -0.157 0.267 39 E C -2.039 174.632 176.600 0.117 0.000 0.893 39 E CA -1.731 54.761 56.400 0.153 0.000 0.761 39 E CB 3.608 33.429 29.700 0.201 0.000 1.133 39 E HN 0.745 9.136 8.360 0.051 0.000 0.409 40 L N 7.843 129.165 121.223 0.164 0.000 2.313 40 L HA 0.494 4.926 4.340 0.154 0.000 0.283 40 L C -0.571 176.387 176.870 0.148 0.000 1.013 40 L CA -0.440 54.496 54.840 0.160 0.000 0.816 40 L CB 1.717 43.875 42.059 0.166 0.000 1.236 40 L HN 0.411 8.765 8.230 0.207 0.000 0.419 41 T N 3.885 118.540 114.554 0.168 0.000 2.886 41 T HA 0.222 4.632 4.350 0.100 0.000 0.330 41 T C -0.347 174.465 174.700 0.188 0.000 1.488 41 T CA -1.538 60.639 62.100 0.129 0.000 1.054 41 T CB 1.870 70.791 68.868 0.088 0.000 1.348 41 T HN 0.000 8.382 8.240 0.236 0.000 0.489 42 Q N 5.150 125.025 119.800 0.126 0.000 2.368 42 Q HA -0.218 4.193 4.340 0.118 0.000 0.210 42 Q C 1.820 177.936 176.000 0.193 0.000 0.982 42 Q CA 3.126 59.007 55.803 0.130 0.000 0.884 42 Q CB -0.298 28.473 28.738 0.055 0.000 0.933 42 Q HN 0.598 8.916 8.270 0.081 0.000 0.460 43 S N -1.918 113.864 115.700 0.136 0.000 2.348 43 S HA -0.186 4.327 4.470 0.072 0.000 0.219 43 S C -0.079 174.509 174.600 -0.020 0.000 1.033 43 S CA 2.432 60.672 58.200 0.067 0.000 0.974 43 S CB 0.609 63.817 63.200 0.014 0.000 0.868 43 S HN -0.493 7.828 8.310 0.107 0.053 0.459 44 E N -5.262 114.830 120.200 -0.180 0.000 2.421 44 E HA 0.059 3.519 4.350 -1.483 0.000 0.278 44 E C -2.367 173.922 176.600 -0.518 0.000 1.141 44 E CA -1.011 54.993 56.400 -0.660 0.000 0.880 44 E CB 0.958 30.436 29.700 -0.370 0.000 1.381 44 E HN -0.827 7.511 8.360 -0.036 0.000 0.436 45 L N -0.055 120.844 121.223 -0.541 0.000 2.326 45 L HA 0.447 4.882 4.340 -0.120 -0.167 0.278 45 L C -1.173 175.666 176.870 -0.052 0.000 1.092 45 L CA -0.642 54.075 54.840 -0.204 0.000 0.810 45 L CB 1.823 43.743 42.059 -0.231 0.000 1.153 45 L HN 0.187 8.024 8.230 -0.655 0.000 0.439 46 V N 1.800 121.692 119.914 -0.037 0.000 2.686 46 V HA 0.626 4.872 4.120 -0.070 -0.168 0.306 46 V C -1.606 174.393 176.094 -0.158 0.000 1.065 46 V CA -1.574 60.657 62.300 -0.115 0.000 0.894 46 V CB 3.463 35.150 31.823 -0.228 0.000 1.004 46 V HN 0.278 8.447 8.190 -0.035 0.000 0.424 47 L N 5.606 126.765 121.223 -0.106 0.000 2.295 47 L HA 0.463 4.937 4.340 -0.079 -0.181 0.285 47 L C -0.944 175.740 176.870 -0.310 0.000 1.035 47 L CA -1.356 53.425 54.840 -0.097 0.000 0.806 47 L CB 1.704 43.853 42.059 0.151 0.000 1.214 47 L HN 0.873 9.066 8.230 -0.060 0.000 0.426 48 H N 3.594 122.702 119.070 0.063 0.000 2.469 48 H HA 0.403 4.979 4.556 0.033 0.000 0.342 48 H C -0.846 174.524 175.328 0.071 0.000 1.115 48 H CA -0.199 55.877 56.048 0.046 0.000 1.204 48 H CB 2.022 31.797 29.762 0.023 0.000 1.492 48 H HN 0.598 8.885 8.280 0.012 0.000 0.499 49 L N -0.806 120.530 121.223 0.189 0.000 2.619 49 L HA 0.419 4.861 4.340 0.170 0.000 0.239 49 L C -1.422 175.556 176.870 0.180 0.000 1.118 49 L CA -1.173 53.769 54.840 0.170 0.000 1.146 49 L CB 1.066 43.222 42.059 0.161 0.000 1.596 49 L HN 0.020 8.359 8.230 0.181 0.000 0.408 50 H N 0.704 119.814 119.070 0.066 0.000 1.964 50 H HA 0.067 4.650 4.556 0.044 0.000 0.305 50 H C 1.184 176.536 175.328 0.039 0.000 1.823 50 H CA 0.459 56.536 56.048 0.048 0.000 1.402 50 H CB 0.818 30.607 29.762 0.045 0.000 1.726 50 H HN 0.070 8.511 8.280 0.268 0.000 0.586 51 R N -1.060 119.023 120.500 -0.694 0.000 2.303 51 R HA -0.181 4.002 4.340 -0.262 0.000 0.225 51 R C 0.230 176.426 176.300 -0.172 0.000 1.114 51 R CA 0.457 56.308 56.100 -0.415 0.000 1.007 51 R CB -0.982 29.002 30.300 -0.526 0.000 0.861 51 R HN 0.182 7.193 8.270 -2.098 0.000 0.471 52 R N -1.427 119.025 120.500 -0.080 0.000 2.811 52 R HA -0.088 4.246 4.340 -0.010 0.000 0.265 52 R C -0.310 175.984 176.300 -0.009 0.000 1.026 52 R CA -0.468 55.629 56.100 -0.005 0.000 1.142 52 R CB 0.371 30.706 30.300 0.057 0.000 1.027 52 R HN -0.247 7.916 8.270 -0.064 0.069 0.465 53 E N 0.608 120.801 120.200 -0.013 0.000 2.413 53 E HA -0.154 4.178 4.350 -0.029 0.000 0.263 53 E C -0.391 176.191 176.600 -0.031 0.000 1.015 53 E CA 0.084 56.468 56.400 -0.028 0.000 0.916 53 E CB 0.204 29.879 29.700 -0.042 0.000 0.947 53 E HN -0.053 8.302 8.360 -0.008 0.000 0.440 54 A N 2.815 125.609 122.820 -0.043 0.000 2.366 54 A HA -0.011 4.280 4.320 -0.049 0.000 0.249 54 A C -0.919 176.565 177.584 -0.167 0.000 1.084 54 A CA -0.535 51.456 52.037 -0.076 0.000 0.794 54 A CB 1.174 20.142 19.000 -0.053 0.000 1.034 54 A HN 0.022 8.149 8.150 -0.039 0.000 0.491 55 V N -0.625 119.143 119.914 -0.243 0.000 2.638 55 V HA 0.186 4.189 4.120 -0.481 -0.171 0.306 55 V C -1.412 174.292 176.094 -0.651 0.000 1.052 55 V CA -0.871 61.141 62.300 -0.480 0.000 0.885 55 V CB 2.864 34.391 31.823 -0.493 0.000 0.999 55 V HN -0.131 7.937 8.190 -0.204 0.000 0.424 56 R N 4.208 124.196 120.500 -0.854 0.000 2.750 56 R HA 0.765 5.076 4.340 -0.318 -0.162 0.281 56 R C -1.686 174.153 176.300 -0.769 0.000 0.972 56 R CA -1.352 54.398 56.100 -0.583 0.000 0.912 56 R CB 3.834 33.922 30.300 -0.354 0.000 1.187 56 R HN 0.613 8.753 8.270 -0.811 -0.356 0.464 57 W N -0.652 120.517 121.300 -0.218 0.000 2.884 57 W HA 0.484 5.064 4.660 -0.133 0.000 0.336 57 W C -3.305 173.020 176.519 -0.324 0.000 1.038 57 W CA -1.875 55.337 57.345 -0.221 0.000 1.247 57 W CB 3.021 32.325 29.460 -0.260 0.000 1.351 57 W HN 0.755 8.945 8.180 0.016 0.000 0.446 58 P HA 0.225 4.443 4.420 -0.337 0.000 0.275 58 P C 0.037 177.251 177.300 -0.143 0.000 1.228 58 P CA -0.848 62.146 63.100 -0.176 0.000 0.786 58 P CB 1.218 32.878 31.700 -0.065 0.000 0.927 59 Y N 1.020 121.315 120.300 -0.008 0.000 2.333 59 Y HA -0.302 4.207 4.550 -0.068 0.000 0.290 59 Y C 2.348 178.250 175.900 0.003 0.000 1.144 59 Y CA 2.791 60.868 58.100 -0.038 0.000 1.228 59 Y CB -0.582 37.834 38.460 -0.074 0.000 0.985 59 Y HN 0.225 8.260 8.280 -0.408 0.000 0.542 60 L N -2.482 118.829 121.223 0.146 0.000 2.079 60 L HA -0.270 4.138 4.340 0.112 0.000 0.210 60 L C 0.913 177.850 176.870 0.113 0.000 1.081 60 L CA 2.672 57.578 54.840 0.110 0.000 0.752 60 L CB -1.618 40.488 42.059 0.077 0.000 0.896 60 L HN -0.037 8.239 8.230 0.120 0.026 0.433 61 C N -5.036 114.334 119.300 0.117 0.000 2.456 61 C HA -0.165 4.377 4.460 0.137 0.000 0.279 61 C C -0.130 174.966 174.990 0.177 0.000 1.427 61 C CA 1.629 60.737 59.018 0.150 0.000 1.778 61 C CB 0.446 28.296 27.740 0.184 0.000 1.842 61 C HN -0.578 7.612 8.230 0.096 0.098 0.531 62 L N 1.272 122.596 121.223 0.169 0.000 2.395 62 L HA 0.259 4.904 4.340 0.223 -0.171 0.268 62 L C 0.204 177.214 176.870 0.232 0.000 1.223 62 L CA -0.647 54.314 54.840 0.201 0.000 1.093 62 L CB -1.675 40.481 42.059 0.162 0.000 1.349 62 L HN -0.596 7.552 8.230 0.152 0.174 0.427 63 R N 1.740 122.361 120.500 0.201 0.000 2.127 63 R HA -0.187 4.249 4.340 0.160 0.000 0.238 63 R C 0.186 176.602 176.300 0.193 0.000 1.134 63 R CA 1.423 57.626 56.100 0.172 0.000 0.975 63 R CB 0.115 30.490 30.300 0.126 0.000 0.865 63 R HN -0.169 8.176 8.270 0.191 0.039 0.447 64 R N -2.142 118.498 120.500 0.234 0.000 2.643 64 R HA 0.203 4.659 4.340 0.194 0.000 0.269 64 R C -2.674 173.829 176.300 0.338 0.000 1.037 64 R CA -0.440 55.785 56.100 0.209 0.000 0.894 64 R CB 2.619 32.968 30.300 0.081 0.000 1.238 64 R HN -0.822 7.570 8.270 0.245 0.025 0.459 65 Y N -1.086 119.320 120.300 0.176 0.000 2.307 65 Y HA 0.777 5.576 4.550 0.195 -0.131 0.323 65 Y C -1.730 174.340 175.900 0.282 0.000 1.100 65 Y CA -2.592 55.652 58.100 0.240 0.000 1.140 65 Y CB 1.095 39.741 38.460 0.309 0.000 1.159 65 Y HN 0.019 8.226 8.280 -0.122 0.000 0.436 66 G N 2.856 111.774 108.800 0.198 0.000 2.511 66 G HA2 0.408 4.416 3.960 0.081 0.000 0.318 66 G HA3 0.408 4.357 3.960 -0.018 0.000 0.318 66 G C -3.635 171.395 174.900 0.217 0.000 1.210 66 G CA -1.505 43.657 45.100 0.103 0.000 0.969 66 G HN 0.563 8.921 8.290 0.113 0.000 0.484 67 Y N -2.317 117.930 120.300 -0.087 0.000 2.513 67 Y HA 0.936 5.713 4.550 0.097 -0.169 0.340 67 Y C -2.707 173.117 175.900 -0.127 0.000 1.055 67 Y CA -2.649 55.424 58.100 -0.046 0.000 1.020 67 Y CB 3.285 41.701 38.460 -0.074 0.000 1.301 67 Y HN 0.021 8.226 8.280 -0.125 0.000 0.453 68 D N 1.142 121.369 120.400 -0.287 0.000 2.744 68 D HA 0.230 4.518 4.640 -0.588 0.000 0.304 68 D C -1.166 175.080 176.300 -0.090 0.000 1.179 68 D CA -1.381 52.423 54.000 -0.328 0.000 1.024 68 D CB 3.054 43.724 40.800 -0.216 0.000 1.453 68 D HN 0.793 9.176 8.370 0.023 0.000 0.529 69 S N 2.217 117.873 115.700 -0.072 0.000 2.571 69 S HA -0.143 4.352 4.470 0.040 0.000 0.297 69 S C 0.072 174.696 174.600 0.039 0.000 1.234 69 S CA 1.834 60.037 58.200 0.005 0.000 1.120 69 S CB -0.150 63.043 63.200 -0.011 0.000 0.923 69 S HN 0.359 8.598 8.310 -0.119 0.000 0.504 70 N N -0.828 117.923 118.700 0.084 0.000 2.661 70 N HA -0.410 4.560 4.740 0.130 -0.152 0.249 70 N C -1.924 173.661 175.510 0.125 0.000 1.142 70 N CA 1.076 54.189 53.050 0.106 0.000 0.727 70 N CB -1.203 37.334 38.487 0.083 0.000 1.099 70 N HN 0.224 8.664 8.380 0.101 0.000 0.558 71 L N -1.952 119.351 121.223 0.133 0.000 2.409 71 L HA 0.559 5.138 4.340 0.157 -0.145 0.272 71 L C -2.749 174.262 176.870 0.234 0.000 0.980 71 L CA -0.666 54.255 54.840 0.136 0.000 0.826 71 L CB 2.712 44.791 42.059 0.033 0.000 1.268 71 L HN -0.609 7.529 8.230 0.118 0.163 0.407 72 F N 8.253 128.292 119.950 0.148 0.000 2.520 72 F HA 0.764 5.549 4.527 0.190 -0.144 0.322 72 F C -2.526 173.418 175.800 0.239 0.000 1.103 72 F CA -2.300 55.820 58.000 0.200 0.000 0.926 72 F CB 3.870 42.989 39.000 0.198 0.000 1.154 72 F HN 0.921 9.425 8.300 0.340 0.000 0.453 73 S N 5.162 120.339 115.700 -0.872 0.000 2.570 73 S HA 0.898 5.191 4.470 -0.586 -0.175 0.270 73 S C -2.272 172.037 174.600 -0.486 0.000 1.149 73 S CA -1.662 56.162 58.200 -0.627 0.000 0.837 73 S CB 2.425 65.423 63.200 -0.336 0.000 1.124 73 S HN 0.274 8.080 8.310 -0.840 0.000 0.465 74 F N -1.123 118.634 119.950 -0.321 0.000 2.619 74 F HA 0.678 5.271 4.527 -0.078 -0.113 0.308 74 F C -2.798 172.967 175.800 -0.058 0.000 1.097 74 F CA -1.817 56.099 58.000 -0.140 0.000 0.953 74 F CB 3.049 41.979 39.000 -0.116 0.000 1.287 74 F HN 0.193 8.059 8.300 -0.724 0.000 0.446 75 E N 0.212 120.531 120.200 0.198 0.000 2.214 75 E HA 0.414 4.769 4.350 0.008 0.000 0.274 75 E C -1.145 175.614 176.600 0.264 0.000 0.977 75 E CA -1.781 54.695 56.400 0.126 0.000 0.827 75 E CB 3.712 33.454 29.700 0.069 0.000 1.130 75 E HN -0.190 8.328 8.360 0.263 0.000 0.394 76 S N 3.380 119.230 115.700 0.251 0.000 2.562 76 S HA 0.441 5.261 4.470 0.282 -0.180 0.274 76 S C -0.985 173.762 174.600 0.245 0.000 1.160 76 S CA -0.575 57.820 58.200 0.325 0.000 0.933 76 S CB 3.930 67.463 63.200 0.556 0.000 1.100 76 S HN -0.312 8.090 8.310 0.152 0.000 0.468 77 G N 1.527 110.446 108.800 0.199 0.000 2.616 77 G HA2 0.034 4.064 3.960 0.116 0.000 0.268 77 G HA3 0.034 4.066 3.960 0.121 0.000 0.268 77 G C -0.375 174.615 174.900 0.150 0.000 1.213 77 G CA -1.170 44.016 45.100 0.143 0.000 0.926 77 G HN 0.252 8.662 8.290 0.201 0.000 0.523 78 R N 0.405 120.971 120.500 0.108 0.000 2.303 78 R HA -0.316 4.198 4.340 0.115 -0.105 0.225 78 R C 2.017 178.370 176.300 0.089 0.000 1.114 78 R CA 2.433 58.591 56.100 0.097 0.000 1.007 78 R CB -0.647 29.693 30.300 0.068 0.000 0.861 78 R HN 0.514 8.838 8.270 0.089 0.000 0.471 79 R N -2.076 118.476 120.500 0.087 0.000 2.236 79 R HA -0.062 4.308 4.340 0.050 0.000 0.208 79 R C 0.154 176.489 176.300 0.058 0.000 1.036 79 R CA 0.794 56.933 56.100 0.065 0.000 1.001 79 R CB -0.733 29.602 30.300 0.059 0.000 0.896 79 R HN -0.090 8.168 8.270 0.096 0.070 0.464 80 C N -0.182 119.172 119.300 0.089 0.000 2.411 80 C HA 0.148 4.614 4.460 0.009 0.000 0.358 80 C C 0.704 175.687 174.990 -0.012 0.000 1.349 80 C CA -1.968 57.081 59.018 0.052 0.000 2.326 80 C CB 3.134 30.969 27.740 0.159 0.000 2.166 80 C HN -0.525 7.736 8.230 0.133 0.048 0.609 81 Q N 0.316 120.032 119.800 -0.140 0.000 2.096 81 Q HA -0.265 4.001 4.340 -0.124 0.000 0.204 81 Q C 0.894 176.828 176.000 -0.110 0.000 0.982 81 Q CA 2.606 58.300 55.803 -0.181 0.000 0.850 81 Q CB 0.046 28.570 28.738 -0.356 0.000 0.901 81 Q HN 0.775 8.914 8.270 -0.219 0.000 0.422 82 T N -5.972 108.541 114.554 -0.068 0.000 3.057 82 T HA 0.027 4.394 4.350 0.029 0.000 0.254 82 T C 0.723 175.558 174.700 0.225 0.000 1.094 82 T CA -0.332 61.816 62.100 0.080 0.000 1.088 82 T CB 1.134 70.063 68.868 0.102 0.000 0.934 82 T HN -0.051 8.118 8.240 -0.117 0.000 0.497 83 G N 2.163 111.089 108.800 0.211 0.000 2.660 83 G HA2 -0.276 3.925 3.960 0.149 0.000 0.215 83 G HA3 -0.276 3.781 3.960 0.162 0.000 0.215 83 G C -1.964 173.097 174.900 0.269 0.000 1.345 83 G CA -0.641 44.578 45.100 0.198 0.000 0.877 83 G HN -0.760 7.597 8.290 0.177 0.039 0.549 84 Q N 2.621 122.523 119.800 0.170 0.000 2.289 84 Q HA -0.211 4.433 4.340 0.156 -0.210 0.273 84 Q C 0.363 176.399 176.000 0.060 0.000 1.029 84 Q CA 0.740 56.617 55.803 0.124 0.000 0.896 84 Q CB 0.567 29.346 28.738 0.068 0.000 1.182 84 Q HN 0.163 8.509 8.270 0.128 0.000 0.385 85 G N 5.192 113.973 108.800 -0.032 0.000 2.340 85 G HA2 0.029 3.816 3.960 -0.288 0.000 0.298 85 G HA3 0.029 3.667 3.960 -0.537 0.000 0.298 85 G C -3.034 171.482 174.900 -0.641 0.000 1.498 85 G CA -0.063 44.812 45.100 -0.374 0.000 0.847 85 G HN -0.124 8.198 8.290 0.055 0.000 0.594 86 I N -0.201 119.908 120.570 -0.768 0.000 2.377 86 I HA 0.407 4.430 4.170 -0.541 -0.178 0.293 86 I C -0.662 174.845 176.117 -1.016 0.000 0.987 86 I CA -0.625 60.257 61.300 -0.698 0.000 1.185 86 I CB 1.801 39.565 38.000 -0.394 0.000 1.341 86 I HN 0.029 7.847 8.210 -0.653 0.000 0.455 87 F N 6.380 125.976 119.950 -0.590 0.000 2.507 87 F HA 0.360 4.554 4.527 -0.554 0.000 0.328 87 F C -1.867 173.407 175.800 -0.877 0.000 1.136 87 F CA -1.276 56.290 58.000 -0.723 0.000 0.930 87 F CB 2.521 41.106 39.000 -0.693 0.000 1.166 87 F HN 0.133 7.995 8.300 -0.730 0.000 0.436 88 A N 1.755 124.127 122.820 -0.745 0.000 2.365 88 A HA 0.838 5.093 4.320 -0.368 -0.156 0.318 88 A C -2.325 174.781 177.584 -0.796 0.000 1.091 88 A CA -1.672 50.019 52.037 -0.577 0.000 0.763 88 A CB 3.368 22.159 19.000 -0.348 0.000 1.248 88 A HN 0.706 8.449 8.150 -0.680 0.000 0.442 89 F N -0.137 119.802 119.950 -0.018 0.000 2.573 89 F HA 0.537 5.280 4.527 0.072 -0.173 0.316 89 F C -0.661 175.212 175.800 0.121 0.000 1.148 89 F CA -1.253 56.803 58.000 0.093 0.000 0.940 89 F CB 4.465 43.586 39.000 0.201 0.000 1.214 89 F HN 1.029 9.419 8.300 0.150 0.000 0.448 90 K N 3.279 123.817 120.400 0.230 0.000 2.350 90 K HA 0.384 4.993 4.320 0.166 -0.189 0.279 90 K C -0.857 175.878 176.600 0.224 0.000 1.027 90 K CA 0.605 57.003 56.287 0.184 0.000 0.969 90 K CB 0.916 33.486 32.500 0.116 0.000 0.954 90 K HN 0.770 9.137 8.250 0.194 0.000 0.474 91 C N 4.094 123.513 119.300 0.199 0.000 3.046 91 C HA 0.245 4.814 4.460 0.183 0.000 0.388 91 C C -1.124 173.962 174.990 0.160 0.000 1.041 91 C CA -1.068 58.064 59.018 0.191 0.000 1.241 91 C CB 2.023 29.889 27.740 0.210 0.000 1.638 91 C HN 0.673 8.900 8.230 0.179 0.111 0.539 92 S N 6.084 121.871 115.700 0.146 0.000 2.555 92 S HA -0.126 4.413 4.470 0.115 0.000 0.230 92 S C 0.552 175.234 174.600 0.138 0.000 0.978 92 S CA 2.170 60.447 58.200 0.128 0.000 0.934 92 S CB -0.339 62.927 63.200 0.111 0.000 0.766 92 S HN 0.808 9.208 8.310 0.150 0.000 0.533 93 R N -0.563 120.032 120.500 0.158 0.000 2.659 93 R HA 0.268 4.692 4.340 0.141 0.000 0.418 93 R C -0.388 175.943 176.300 0.051 0.000 1.076 93 R CA -1.081 55.112 56.100 0.155 0.000 1.093 93 R CB 0.399 30.876 30.300 0.295 0.000 1.400 93 R HN -0.822 7.485 8.270 0.169 0.065 0.583 94 A N 0.837 123.715 122.820 0.096 0.000 1.948 94 A HA -0.416 3.909 4.320 0.008 0.000 0.220 94 A C 0.789 178.442 177.584 0.115 0.000 1.177 94 A CA 3.702 55.817 52.037 0.131 0.000 0.636 94 A CB -0.509 18.671 19.000 0.300 0.000 0.815 94 A HN -0.521 7.715 8.150 0.144 0.000 0.449 95 E N -2.802 117.454 120.200 0.092 0.000 2.107 95 E HA -0.377 3.637 4.350 -0.559 0.000 0.191 95 E C 1.656 178.228 176.600 -0.046 0.000 0.982 95 E CA 3.183 59.500 56.400 -0.138 0.000 0.809 95 E CB -0.462 29.193 29.700 -0.075 0.000 0.756 95 E HN 0.335 8.780 8.360 0.158 0.009 0.459 96 E N -0.925 119.259 120.200 -0.027 0.000 2.150 96 E HA -0.244 4.100 4.350 -0.010 0.000 0.193 96 E C 2.701 179.191 176.600 -0.184 0.000 0.985 96 E CA 2.396 58.787 56.400 -0.016 0.000 0.814 96 E CB -0.510 29.280 29.700 0.151 0.000 0.752 96 E HN -0.578 7.703 8.360 0.011 0.086 0.466 97 I N -0.111 120.163 120.570 -0.493 0.000 2.142 97 I HA -0.499 3.110 4.170 -0.935 0.000 0.240 97 I C 1.522 177.446 176.117 -0.322 0.000 1.078 97 I CA 3.967 64.806 61.300 -0.769 0.000 1.343 97 I CB -0.147 37.153 38.000 -1.166 0.000 1.046 97 I HN -0.127 7.832 8.210 -0.419 0.000 0.405 98 F N 0.703 120.497 119.950 -0.261 0.000 2.171 98 F HA -0.460 4.165 4.527 0.165 0.000 0.300 98 F C 0.979 176.741 175.800 -0.064 0.000 1.090 98 F CA 3.578 61.549 58.000 -0.049 0.000 1.293 98 F CB 0.005 38.931 39.000 -0.123 0.000 1.013 98 F HN -0.124 8.192 8.300 0.027 0.000 0.486 99 N N -1.046 117.388 118.700 -0.444 0.000 2.244 99 N HA -0.255 4.059 4.740 -0.710 0.000 0.183 99 N C 1.953 177.299 175.510 -0.274 0.000 1.016 99 N CA 2.798 55.577 53.050 -0.451 0.000 0.866 99 N CB -0.241 38.108 38.487 -0.230 0.000 0.980 99 N HN 0.237 8.406 8.380 -0.175 0.106 0.430 100 L N -0.054 121.054 121.223 -0.192 0.000 2.162 100 L HA -0.055 4.215 4.340 -0.117 0.000 0.205 100 L C 1.067 177.825 176.870 -0.186 0.000 1.086 100 L CA 1.835 56.595 54.840 -0.133 0.000 0.778 100 L CB 0.148 42.190 42.059 -0.028 0.000 0.928 100 L HN -0.533 7.486 8.230 -0.191 0.096 0.446 101 L N -1.498 119.593 121.223 -0.219 0.000 1.990 101 L HA -0.588 3.554 4.340 -0.330 0.000 0.213 101 L C 1.936 178.571 176.870 -0.393 0.000 1.072 101 L CA 3.614 58.264 54.840 -0.317 0.000 0.755 101 L CB -0.509 41.372 42.059 -0.297 0.000 0.889 101 L HN 0.491 8.598 8.230 -0.205 0.000 0.432 102 Q N -3.415 116.248 119.800 -0.228 0.000 2.234 102 Q HA -0.355 3.922 4.340 -0.104 0.000 0.206 102 Q C 2.293 178.187 176.000 -0.176 0.000 0.980 102 Q CA 2.512 58.236 55.803 -0.131 0.000 0.869 102 Q CB -0.907 27.800 28.738 -0.051 0.000 0.912 102 Q HN -0.345 7.832 8.270 -0.154 0.000 0.436 103 D N 0.167 120.451 120.400 -0.193 0.000 2.183 103 D HA -0.167 4.396 4.640 -0.129 0.000 0.203 103 D C 0.949 177.139 176.300 -0.183 0.000 0.969 103 D CA 2.487 56.392 54.000 -0.158 0.000 0.842 103 D CB 0.121 40.843 40.800 -0.130 0.000 0.957 103 D HN -0.503 7.595 8.370 -0.209 0.147 0.484 104 L N -2.799 118.257 121.223 -0.279 0.000 2.253 104 L HA -0.124 4.075 4.340 -0.236 0.000 0.205 104 L C 1.506 178.091 176.870 -0.474 0.000 1.078 104 L CA 1.984 56.605 54.840 -0.365 0.000 0.805 104 L CB 0.305 42.083 42.059 -0.469 0.000 0.963 104 L HN -0.723 7.199 8.230 -0.311 0.122 0.459 105 M N -2.804 116.468 119.600 -0.547 0.000 2.319 105 M HA -0.364 3.821 4.480 -0.491 0.000 0.265 105 M C 1.754 177.939 176.300 -0.192 0.000 1.068 105 M CA 3.144 58.183 55.300 -0.436 0.000 1.118 105 M CB 0.194 32.516 32.600 -0.464 0.000 1.395 105 M HN 0.238 8.195 8.290 -0.556 0.000 0.435 106 Q N -3.622 116.089 119.800 -0.148 0.000 2.378 106 Q HA -0.129 4.182 4.340 -0.049 0.000 0.205 106 Q C 1.104 177.059 176.000 -0.075 0.000 0.954 106 Q CA 1.963 57.718 55.803 -0.080 0.000 0.901 106 Q CB -0.516 28.184 28.738 -0.063 0.000 0.981 106 Q HN -0.317 7.846 8.270 -0.179 0.000 0.483 107 C N -0.325 118.913 119.300 -0.104 0.000 2.512 107 C HA -0.038 4.389 4.460 -0.056 0.000 0.276 107 C C 0.806 175.767 174.990 -0.049 0.000 1.368 107 C CA 0.822 59.795 59.018 -0.074 0.000 1.755 107 C CB 1.330 29.017 27.740 -0.087 0.000 2.008 107 C HN -0.401 7.547 8.230 -0.156 0.188 0.511 108 N N -2.244 116.424 118.700 -0.052 0.000 2.922 108 N HA -0.415 4.323 4.740 -0.003 0.000 0.224 108 N C -1.378 174.141 175.510 0.014 0.000 0.833 108 N CA 2.310 55.354 53.050 -0.011 0.000 1.103 108 N CB -0.865 37.621 38.487 -0.002 0.000 1.000 108 N HN -0.127 8.197 8.380 -0.093 0.000 0.621 109 S N -4.322 111.381 115.700 0.005 0.000 3.635 109 S HA -0.500 3.975 4.470 0.009 0.000 0.328 109 S C -0.784 173.829 174.600 0.021 0.000 1.135 109 S CA 0.196 58.407 58.200 0.019 0.000 0.942 109 S CB -0.752 62.475 63.200 0.046 0.000 0.930 109 S HN -0.092 8.087 8.310 -0.012 0.124 0.512 110 I N 0.816 121.394 120.570 0.014 0.000 2.996 110 I HA -0.339 3.841 4.170 0.017 0.000 0.285 110 I C 0.192 176.316 176.117 0.011 0.000 1.173 110 I CA 1.067 62.375 61.300 0.013 0.000 1.396 110 I CB -1.694 36.311 38.000 0.009 0.000 1.470 110 I HN 0.137 8.352 8.210 0.009 0.000 0.586 111 N N 1.421 120.128 118.700 0.013 0.000 2.708 111 N HA -0.358 4.388 4.740 0.010 0.000 0.249 111 N C -0.631 174.884 175.510 0.009 0.000 1.097 111 N CA 1.058 54.114 53.050 0.009 0.000 0.710 111 N CB -1.755 36.735 38.487 0.006 0.000 1.032 111 N HN 0.165 8.555 8.380 0.016 0.000 0.551 112 V N -2.292 117.629 119.914 0.011 0.000 2.660 112 V HA -0.324 3.800 4.120 0.007 0.000 0.257 112 V C 0.026 176.124 176.094 0.008 0.000 1.088 112 V CA 2.231 64.536 62.300 0.010 0.000 1.106 112 V CB 0.463 32.294 31.823 0.013 0.000 0.686 112 V HN -0.060 7.972 8.190 0.015 0.167 0.481 113 M N -3.774 115.831 119.600 0.008 0.000 2.572 113 M HA 0.277 4.759 4.480 0.004 0.000 0.299 113 M C -1.822 174.480 176.300 0.003 0.000 1.205 113 M CA -1.330 53.974 55.300 0.005 0.000 0.876 113 M CB 1.695 34.298 32.600 0.006 0.000 1.728 113 M HN -0.880 7.380 8.290 0.010 0.036 0.458 114 E N 1.408 121.608 120.200 0.001 0.000 2.159 114 E HA -0.010 4.340 4.350 0.000 0.000 0.272 114 E C -0.506 176.093 176.600 -0.002 0.000 1.138 114 E CA 0.147 56.547 56.400 -0.000 0.000 0.915 114 E CB -0.227 29.473 29.700 -0.001 0.000 1.028 114 E HN 0.303 8.664 8.360 0.001 0.000 0.423 115 E N 5.352 125.551 120.200 -0.002 0.000 2.349 115 E HA 0.177 4.524 4.350 -0.006 0.000 0.262 115 E C -1.289 175.308 176.600 -0.006 0.000 1.088 115 E CA -1.786 54.611 56.400 -0.005 0.000 0.899 115 E CB 0.160 29.857 29.700 -0.005 0.000 1.044 115 E HN 0.011 8.371 8.360 -0.001 0.000 0.420 116 P HA 0.034 4.450 4.420 -0.006 0.000 0.277 116 P C -1.021 176.275 177.300 -0.007 0.000 1.276 116 P CA -0.584 62.511 63.100 -0.008 0.000 0.788 116 P CB 0.568 32.263 31.700 -0.009 0.000 1.114 117 V N 0.677 120.587 119.914 -0.006 0.000 2.599 117 V HA -0.129 3.987 4.120 -0.006 0.000 0.300 117 V C -1.849 174.240 176.094 -0.008 0.000 1.034 117 V CA 1.148 63.445 62.300 -0.006 0.000 1.115 117 V CB 0.370 32.191 31.823 -0.003 0.000 0.934 117 V HN -0.025 8.161 8.190 -0.006 0.000 0.485 118 I N 7.037 127.601 120.570 -0.009 0.000 2.894 118 I HA 0.268 4.430 4.170 -0.012 0.000 0.302 118 I C 0.578 176.686 176.117 -0.014 0.000 1.188 118 I CA -1.752 59.541 61.300 -0.012 0.000 1.014 118 I CB 2.439 40.431 38.000 -0.013 0.000 1.242 118 I HN -0.534 7.671 8.210 -0.008 0.000 0.430 119 I N -1.149 119.411 120.570 -0.017 0.000 3.164 119 I HA -0.145 4.008 4.170 -0.028 0.000 0.278 119 I C -0.118 175.977 176.117 -0.036 0.000 1.320 119 I CA 1.771 63.055 61.300 -0.027 0.000 1.422 119 I CB -0.479 37.505 38.000 -0.026 0.000 1.066 119 I HN 0.306 8.507 8.210 -0.016 0.000 0.503 120 T N 0.093 114.632 114.554 -0.025 0.000 3.035 120 T HA -0.117 4.217 4.350 -0.027 0.000 0.268 120 T C 0.530 175.215 174.700 -0.025 0.000 1.109 120 T CA 0.887 62.973 62.100 -0.023 0.000 1.119 120 T CB -0.096 68.763 68.868 -0.014 0.000 0.900 120 T HN -0.422 7.701 8.240 -0.020 0.105 0.503 121 R N 1.288 121.774 120.500 -0.024 0.000 2.811 121 R HA -0.142 4.189 4.340 -0.016 0.000 0.265 121 R C -0.404 175.877 176.300 -0.032 0.000 1.026 121 R CA 0.130 56.217 56.100 -0.021 0.000 1.142 121 R CB 0.313 30.604 30.300 -0.015 0.000 1.027 121 R HN -0.701 7.513 8.270 -0.022 0.042 0.465 122 N N 1.749 120.435 118.700 -0.023 0.000 2.458 122 N HA -0.122 4.597 4.740 -0.035 0.000 0.258 122 N C -1.258 174.235 175.510 -0.028 0.000 1.219 122 N CA 1.091 54.126 53.050 -0.025 0.000 0.902 122 N CB 0.299 38.779 38.487 -0.012 0.000 1.076 122 N HN 0.219 8.590 8.380 -0.015 0.000 0.455 123 S N 2.913 118.585 115.700 -0.047 0.000 2.671 123 S HA 0.001 4.486 4.470 0.025 0.000 0.270 123 S C -1.418 173.146 174.600 -0.060 0.000 1.166 123 S CA -0.790 57.382 58.200 -0.047 0.000 0.868 123 S CB 1.869 64.997 63.200 -0.119 0.000 1.190 123 S HN -0.242 8.034 8.310 -0.057 0.000 0.494 124 H N -0.787 118.284 119.070 0.002 0.000 2.948 124 H HA 0.284 4.842 4.556 0.002 0.000 0.351 124 H C -1.624 173.706 175.328 0.003 0.000 1.079 124 H CA -0.474 55.576 56.048 0.002 0.000 1.407 124 H CB -0.656 29.107 29.762 0.002 0.000 1.373 124 H HN 0.043 8.440 8.280 0.196 0.000 0.605 125 P HA 0.122 4.508 4.420 -0.057 0.000 0.274 125 P C -1.936 175.384 177.300 0.033 0.000 1.231 125 P CA -0.344 62.753 63.100 -0.005 0.000 0.790 125 P CB 0.901 32.615 31.700 0.024 0.000 0.951 126 A N 0.881 123.699 122.820 -0.003 0.000 2.564 126 A HA 0.098 4.453 4.320 0.058 0.000 0.291 126 A C -1.622 175.967 177.584 0.009 0.000 1.102 126 A CA -0.668 51.382 52.037 0.021 0.000 0.660 126 A CB 1.885 20.886 19.000 0.002 0.000 1.283 126 A HN -0.037 8.098 8.150 -0.025 0.000 0.430 127 E N 0.098 120.308 120.200 0.018 0.000 2.328 127 E HA 0.048 4.405 4.350 0.013 0.000 0.265 127 E C -1.094 175.510 176.600 0.007 0.000 1.057 127 E CA 0.817 57.225 56.400 0.014 0.000 0.916 127 E CB 0.123 29.835 29.700 0.019 0.000 0.993 127 E HN 0.072 8.449 8.360 0.029 0.000 0.446 128 L N 5.629 126.854 121.223 0.004 0.000 2.513 128 L HA 0.189 4.531 4.340 0.002 0.000 0.261 128 L C -1.475 175.399 176.870 0.007 0.000 0.945 128 L CA -1.086 53.754 54.840 0.000 0.000 0.848 128 L CB 2.741 44.792 42.059 -0.013 0.000 1.334 128 L HN 0.072 8.306 8.230 0.006 0.000 0.407 129 D N 3.060 123.467 120.400 0.011 0.000 2.488 129 D HA 0.016 4.667 4.640 0.019 0.000 0.238 129 D C -0.749 175.560 176.300 0.015 0.000 1.138 129 D CA 0.073 54.083 54.000 0.017 0.000 0.873 129 D CB 0.698 41.512 40.800 0.023 0.000 1.183 129 D HN -0.253 8.124 8.370 0.011 0.000 0.458 130 L N 0.968 122.201 121.223 0.017 0.000 2.379 130 L HA 0.372 4.720 4.340 0.013 0.000 0.269 130 L C -1.741 175.140 176.870 0.018 0.000 1.084 130 L CA -2.012 52.838 54.840 0.015 0.000 0.802 130 L CB -0.682 41.386 42.059 0.015 0.000 1.175 130 L HN -0.269 7.973 8.230 0.019 0.000 0.448 131 P HA 0.251 4.684 4.420 0.021 0.000 0.293 131 P C -0.696 176.616 177.300 0.019 0.000 1.304 131 P CA -0.861 62.250 63.100 0.018 0.000 0.767 131 P CB 0.643 32.352 31.700 0.016 0.000 1.247 132 R N -0.767 119.745 120.500 0.020 0.000 2.827 132 R HA -0.118 4.235 4.340 0.021 0.000 0.269 132 R C -1.525 174.784 176.300 0.016 0.000 1.048 132 R CA 0.372 56.484 56.100 0.020 0.000 1.173 132 R CB 0.058 30.371 30.300 0.021 0.000 1.070 132 R HN 0.053 8.336 8.270 0.021 0.000 0.498 133 A N 1.574 124.403 122.820 0.015 0.000 2.475 133 A HA 0.493 4.821 4.320 0.012 0.000 0.301 133 A C -2.283 175.309 177.584 0.013 0.000 1.059 133 A CA -1.684 50.361 52.037 0.013 0.000 0.710 133 A CB 1.175 20.182 19.000 0.013 0.000 1.288 133 A HN 0.649 8.809 8.150 0.017 0.000 0.408 134 P HA 0.318 4.745 4.420 0.011 0.000 0.274 134 P C -1.581 175.725 177.300 0.010 0.000 1.231 134 P CA -0.404 62.703 63.100 0.011 0.000 0.790 134 P CB 0.920 32.626 31.700 0.009 0.000 0.951 135 Q N 2.273 122.079 119.800 0.010 0.000 2.297 135 Q HA 0.140 4.486 4.340 0.010 0.000 0.267 135 Q C -1.572 174.433 176.000 0.009 0.000 1.006 135 Q CA -1.373 54.436 55.803 0.009 0.000 0.896 135 Q CB 0.130 28.873 28.738 0.010 0.000 1.186 135 Q HN 0.103 8.379 8.270 0.010 0.000 0.392 136 P HA 0.248 4.673 4.420 0.007 0.000 0.271 136 P C -2.216 175.089 177.300 0.008 0.000 1.216 136 P CA -0.901 62.204 63.100 0.008 0.000 0.776 136 P CB -0.268 31.437 31.700 0.007 0.000 0.881 137 P HA 0.158 4.583 4.420 0.008 0.000 0.276 137 P C -1.432 175.873 177.300 0.009 0.000 1.244 137 P CA -0.579 62.526 63.100 0.008 0.000 0.801 137 P CB 1.238 32.943 31.700 0.008 0.000 1.006 138 N N -0.579 118.126 118.700 0.010 0.000 2.525 138 N HA -0.057 4.690 4.740 0.011 0.000 0.271 138 N C -0.807 174.711 175.510 0.013 0.000 1.194 138 N CA -0.247 52.810 53.050 0.012 0.000 0.964 138 N CB 0.029 38.523 38.487 0.012 0.000 1.126 138 N HN -0.037 8.349 8.380 0.010 0.000 0.452 139 A N 1.416 124.245 122.820 0.016 0.000 2.287 139 A HA 0.095 4.425 4.320 0.016 0.000 0.273 139 A C -0.832 176.768 177.584 0.026 0.000 1.091 139 A CA -0.296 51.752 52.037 0.019 0.000 0.817 139 A CB 0.597 19.608 19.000 0.020 0.000 1.069 139 A HN 0.180 8.339 8.150 0.016 0.000 0.492 140 L N -0.662 120.581 121.223 0.033 0.000 2.334 140 L HA 0.351 4.714 4.340 0.039 0.000 0.276 140 L C 0.517 177.431 176.870 0.074 0.000 1.014 140 L CA -0.137 54.730 54.840 0.044 0.000 0.815 140 L CB 2.045 44.127 42.059 0.038 0.000 1.268 140 L HN -0.109 8.138 8.230 0.029 0.000 0.428 141 G N 3.957 112.812 108.800 0.090 0.000 2.494 141 G HA2 -0.028 4.063 3.960 0.218 0.000 0.270 141 G HA3 -0.028 3.995 3.960 0.106 0.000 0.270 141 G C -1.783 173.259 174.900 0.237 0.000 1.423 141 G CA 0.037 45.233 45.100 0.159 0.000 1.055 141 G HN 0.338 8.666 8.290 0.064 0.000 0.536 142 Y N -3.290 117.011 120.300 0.001 0.000 2.581 142 Y HA 0.560 5.110 4.550 0.001 0.000 0.337 142 Y C -0.646 175.254 175.900 0.001 0.000 1.108 142 Y CA -1.397 56.703 58.100 0.001 0.000 1.033 142 Y CB 1.440 39.901 38.460 0.001 0.000 1.318 142 Y HN 0.479 8.831 8.280 0.120 0.000 0.459 143 T N 1.274 115.770 114.554 -0.096 0.000 2.732 143 T HA 0.146 4.368 4.350 -0.213 0.000 0.287 143 T C -1.427 173.141 174.700 -0.221 0.000 0.993 143 T CA -0.482 61.522 62.100 -0.161 0.000 0.966 143 T CB 0.721 69.561 68.868 -0.047 0.000 1.047 143 T HN 0.031 8.315 8.240 0.073 0.000 0.527 144 V N 0.726 120.550 119.914 -0.149 0.000 2.709 144 V HA 0.275 4.348 4.120 -0.077 0.000 0.308 144 V C -0.680 175.394 176.094 -0.033 0.000 1.062 144 V CA -1.029 61.208 62.300 -0.105 0.000 0.901 144 V CB 2.350 34.087 31.823 -0.143 0.000 1.003 144 V HN 0.037 8.160 8.190 -0.111 0.000 0.425 145 S N 4.526 120.227 115.700 0.002 0.000 2.681 145 S HA 0.162 4.636 4.470 0.006 0.000 0.270 145 S C 0.638 175.240 174.600 0.003 0.000 1.209 145 S CA -0.751 57.455 58.200 0.010 0.000 0.988 145 S CB 0.476 63.692 63.200 0.027 0.000 1.006 145 S HN 0.007 8.329 8.310 0.020 0.000 0.558 146 S N 0.000 115.702 115.700 0.004 0.000 2.498 146 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 146 S CA 0.000 58.201 58.200 0.002 0.000 1.107 146 S CB 0.000 63.202 63.200 0.002 0.000 0.593 146 S HN 0.000 8.314 8.310 0.007 0.000 0.517