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 2if1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRGSHHHHHH TDPMSAIQNL HSFDPFADAS KGDDLLPAGT EDYIHIRIQQ DATA SEQUENCE RNGRKTLTTV QGIADDYDKK KLVKAFKKKF ACNGTVIEHP EYGEVIQLQG DATA SEQUENCE DQRKNICQFL VEIGLAKDDQ LKVHGF 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 4.484 4.480 0.007 0.000 0.227 1 M C 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.606 32.600 0.009 0.000 1.302 2 R N 0.864 121.344 120.500 -0.033 0.000 3.641 2 R HA -0.220 4.051 4.340 -0.115 0.000 0.286 2 R C -0.888 175.385 176.300 -0.045 0.000 1.153 2 R CA -0.237 55.822 56.100 -0.068 0.000 0.775 2 R CB -0.706 29.557 30.300 -0.062 0.000 1.215 2 R HN 0.263 8.514 8.270 -0.032 0.000 0.474 3 G N -1.825 106.973 108.800 -0.003 0.000 3.286 3 G HA2 0.091 4.074 3.960 0.038 0.000 0.173 3 G HA3 0.091 4.082 3.960 0.051 0.000 0.173 3 G C -0.977 173.980 174.900 0.095 0.000 1.704 3 G CA -0.567 44.558 45.100 0.042 0.000 1.041 3 G HN -0.258 8.007 8.290 0.001 0.026 0.561 4 S N 1.710 117.483 115.700 0.121 0.000 2.510 4 S HA -0.080 4.519 4.470 0.215 0.000 0.279 4 S C -0.708 173.987 174.600 0.159 0.000 1.284 4 S CA 1.039 59.336 58.200 0.161 0.000 1.059 4 S CB 0.395 63.672 63.200 0.127 0.000 0.901 4 S HN -0.046 8.324 8.310 0.100 0.000 0.491 5 H N 2.015 120.988 119.070 -0.162 0.000 2.439 5 H HA 0.311 4.797 4.556 -0.116 0.000 0.228 5 H C -1.160 173.825 175.328 -0.571 0.000 1.423 5 H CA -0.629 55.257 56.048 -0.271 0.000 1.386 5 H CB -0.592 29.016 29.762 -0.256 0.000 1.641 5 H HN 0.171 8.480 8.280 0.048 0.000 0.508 6 H N -0.364 118.581 119.070 -0.207 0.000 2.885 6 H HA 0.175 4.552 4.556 -0.299 0.000 0.237 6 H C -1.033 174.107 175.328 -0.314 0.000 1.229 6 H CA -0.029 55.832 56.048 -0.313 0.000 0.947 6 H CB 0.521 30.064 29.762 -0.365 0.000 2.223 6 H HN 0.138 8.352 8.280 -0.110 0.000 0.628 7 H N -1.385 117.674 119.070 -0.019 0.000 2.855 7 H HA 0.181 4.716 4.556 -0.036 0.000 0.363 7 H C -0.226 175.058 175.328 -0.073 0.000 1.185 7 H CA -0.215 55.829 56.048 -0.006 0.000 1.174 7 H CB 1.857 31.688 29.762 0.114 0.000 1.857 7 H HN -0.671 7.628 8.280 0.032 0.000 0.565 8 H N -0.138 119.018 119.070 0.144 0.000 2.431 8 H HA -0.006 4.489 4.556 -0.102 0.000 0.295 8 H C -0.931 174.286 175.328 -0.185 0.000 1.038 8 H CA 1.086 57.039 56.048 -0.159 0.000 1.360 8 H CB 0.864 30.366 29.762 -0.434 0.000 1.433 8 H HN 0.553 9.020 8.280 0.313 0.000 0.536 9 H N -4.162 115.026 119.070 0.196 0.000 3.810 9 H HA 0.210 4.811 4.556 0.075 0.000 0.514 9 H C -1.501 173.784 175.328 -0.071 0.000 1.749 9 H CA -0.372 55.709 56.048 0.056 0.000 1.609 9 H CB -0.565 29.196 29.762 -0.001 0.000 2.648 9 H HN -0.395 8.105 8.280 0.368 0.000 0.679 10 H N 3.116 122.267 119.070 0.135 0.000 3.541 10 H HA 0.113 4.665 4.556 -0.006 0.000 0.121 10 H C -0.321 175.034 175.328 0.046 0.000 1.206 10 H CA 0.113 56.164 56.048 0.006 0.000 1.090 10 H CB 2.532 32.169 29.762 -0.208 0.000 0.943 10 H HN -0.242 8.194 8.280 0.261 0.000 0.220 11 T N 0.673 115.392 114.554 0.275 0.000 2.481 11 T HA -0.245 4.257 4.350 0.253 0.000 0.509 11 T C -1.030 173.762 174.700 0.153 0.000 0.816 11 T CA 1.016 63.243 62.100 0.213 0.000 2.695 11 T CB -0.969 67.995 68.868 0.159 0.000 1.693 11 T HN -0.024 8.417 8.240 0.336 0.000 0.491 12 D N 4.602 125.086 120.400 0.140 0.000 2.400 12 D HA 0.343 5.035 4.640 0.088 0.000 0.272 12 D C -1.267 175.079 176.300 0.077 0.000 1.220 12 D CA -1.882 52.175 54.000 0.096 0.000 0.897 12 D CB 1.194 42.046 40.800 0.088 0.000 1.134 12 D HN -0.128 8.338 8.370 0.161 0.000 0.507 13 P HA -0.213 4.247 4.420 0.067 0.000 0.220 13 P C 1.098 178.427 177.300 0.047 0.000 1.144 13 P CA 1.699 64.836 63.100 0.061 0.000 0.800 13 P CB 0.380 32.114 31.700 0.056 0.000 0.772 14 M N -3.158 116.467 119.600 0.042 0.000 2.267 14 M HA -0.328 4.169 4.480 0.028 0.000 0.263 14 M C 1.261 177.576 176.300 0.025 0.000 1.063 14 M CA 2.660 57.979 55.300 0.030 0.000 1.090 14 M CB -0.211 32.406 32.600 0.027 0.000 1.392 14 M HN -0.153 8.117 8.290 0.046 0.048 0.422 15 S N 0.313 116.030 115.700 0.028 0.000 2.469 15 S HA -0.203 4.275 4.470 0.012 0.000 0.238 15 S C 0.343 174.954 174.600 0.018 0.000 0.998 15 S CA 2.312 60.523 58.200 0.019 0.000 0.957 15 S CB 0.024 63.236 63.200 0.019 0.000 0.764 15 S HN -0.105 8.078 8.310 0.037 0.149 0.514 16 A N -0.053 122.782 122.820 0.024 0.000 3.003 16 A HA 0.238 4.566 4.320 0.013 0.000 0.301 16 A C -1.176 176.416 177.584 0.013 0.000 1.280 16 A CA -0.769 51.280 52.037 0.020 0.000 0.973 16 A CB 0.178 19.197 19.000 0.032 0.000 1.110 16 A HN -0.365 7.622 8.150 0.031 0.182 0.590 17 I N -0.285 120.288 120.570 0.006 0.000 2.555 17 I HA 0.028 4.195 4.170 -0.004 0.000 0.275 17 I C -0.623 175.485 176.117 -0.014 0.000 1.082 17 I CA -0.063 61.236 61.300 -0.001 0.000 1.167 17 I CB -0.362 37.643 38.000 0.008 0.000 1.312 17 I HN -0.687 7.453 8.210 0.007 0.074 0.493 18 Q N 4.447 124.228 119.800 -0.032 0.000 2.182 18 Q HA 0.102 4.428 4.340 -0.023 0.000 0.270 18 Q C -0.622 175.347 176.000 -0.052 0.000 0.861 18 Q CA -0.846 54.936 55.803 -0.035 0.000 1.098 18 Q CB 0.495 29.213 28.738 -0.033 0.000 1.188 18 Q HN 0.184 8.428 8.270 -0.043 0.000 0.464 19 N N -0.510 118.156 118.700 -0.056 0.000 2.699 19 N HA -0.331 4.380 4.740 -0.048 0.000 0.257 19 N C -1.203 174.226 175.510 -0.135 0.000 1.077 19 N CA 0.465 53.477 53.050 -0.063 0.000 0.702 19 N CB -1.577 36.894 38.487 -0.027 0.000 0.886 19 N HN 0.108 8.390 8.380 -0.043 0.072 0.549 20 L N 0.064 121.112 121.223 -0.293 0.000 2.418 20 L HA 0.075 4.212 4.340 -0.339 0.000 0.265 20 L C 0.218 176.606 176.870 -0.803 0.000 1.143 20 L CA 0.119 54.597 54.840 -0.603 0.000 0.809 20 L CB 0.385 41.931 42.059 -0.855 0.000 1.124 20 L HN -0.306 7.771 8.230 -0.254 0.000 0.456 21 H N -3.377 115.722 119.070 0.049 0.000 2.686 21 H HA -0.198 4.405 4.556 0.078 0.000 0.294 21 H C -1.120 174.251 175.328 0.072 0.000 0.852 21 H CA 0.441 56.527 56.048 0.064 0.000 0.949 21 H CB -0.742 29.052 29.762 0.052 0.000 1.575 21 H HN 0.163 8.282 8.280 -0.269 0.000 0.310 22 S N 0.409 116.211 115.700 0.171 0.000 2.902 22 S HA 0.057 4.607 4.470 0.133 0.000 0.250 22 S C -1.519 173.221 174.600 0.233 0.000 1.046 22 S CA 0.272 58.564 58.200 0.154 0.000 1.069 22 S CB 0.867 64.130 63.200 0.104 0.000 0.967 22 S HN 0.025 8.436 8.310 0.169 0.000 0.530 23 F N 0.391 120.380 119.950 0.066 0.000 2.775 23 F HA 0.118 4.674 4.527 0.049 0.000 0.339 23 F C -2.683 173.162 175.800 0.075 0.000 1.159 23 F CA 0.926 58.961 58.000 0.058 0.000 1.145 23 F CB 1.558 40.586 39.000 0.045 0.000 1.408 23 F HN -0.626 7.832 8.300 0.262 0.000 0.597 24 D N 7.362 127.820 120.400 0.098 0.000 2.192 24 D HA 0.187 5.036 4.640 0.349 0.000 0.200 24 D C -1.838 174.508 176.300 0.077 0.000 1.281 24 D CA -0.158 53.960 54.000 0.197 0.000 0.895 24 D CB 2.317 43.230 40.800 0.188 0.000 1.643 24 D HN 0.063 8.293 8.370 -0.233 0.000 0.510 25 P HA -0.126 4.179 4.420 -0.193 0.000 0.218 25 P C -0.840 176.326 177.300 -0.223 0.000 1.146 25 P CA 1.380 64.424 63.100 -0.092 0.000 0.813 25 P CB 0.241 31.915 31.700 -0.043 0.000 0.778 26 F N -5.024 114.926 119.950 0.000 0.000 2.750 26 F HA 0.124 4.646 4.527 -0.008 0.000 0.297 26 F C -1.279 174.519 175.800 -0.004 0.000 1.138 26 F CA -0.657 57.343 58.000 -0.000 0.000 1.346 26 F CB -0.609 38.397 39.000 0.011 0.000 0.965 26 F HN -0.495 8.095 8.300 0.553 0.042 0.514 27 A N -0.643 122.243 122.820 0.110 0.000 2.458 27 A HA 0.047 4.394 4.320 0.044 0.000 0.304 27 A C -2.205 175.391 177.584 0.019 0.000 1.026 27 A CA 0.360 52.435 52.037 0.063 0.000 1.021 27 A CB 1.146 20.196 19.000 0.083 0.000 1.479 27 A HN -0.066 7.955 8.150 0.060 0.165 0.385 28 D N -0.410 119.984 120.400 -0.009 0.000 2.746 28 D HA -0.325 4.299 4.640 -0.028 0.000 0.241 28 D C -1.896 174.367 176.300 -0.062 0.000 1.140 28 D CA 1.104 55.090 54.000 -0.024 0.000 0.707 28 D CB -0.412 40.390 40.800 0.002 0.000 1.034 28 D HN 0.263 8.627 8.370 -0.010 0.000 0.423 29 A N -1.078 121.688 122.820 -0.089 0.000 2.549 29 A HA 0.076 4.311 4.320 -0.140 0.000 0.291 29 A C -2.349 175.150 177.584 -0.143 0.000 1.034 29 A CA -0.179 51.771 52.037 -0.144 0.000 0.655 29 A CB 2.585 21.454 19.000 -0.219 0.000 1.299 29 A HN -0.395 7.709 8.150 -0.076 0.000 0.427 30 S N -0.032 115.579 115.700 -0.150 0.000 2.582 30 S HA 0.128 4.505 4.470 -0.156 0.000 0.296 30 S C -1.386 173.144 174.600 -0.118 0.000 1.118 30 S CA 0.291 58.411 58.200 -0.133 0.000 0.947 30 S CB 1.018 64.157 63.200 -0.102 0.000 1.131 30 S HN 0.121 8.334 8.310 -0.161 0.000 0.453 31 K N 5.327 125.658 120.400 -0.116 0.000 2.535 31 K HA 0.239 4.513 4.320 -0.076 0.000 0.251 31 K C -1.105 175.452 176.600 -0.072 0.000 0.942 31 K CA 0.225 56.459 56.287 -0.087 0.000 0.798 31 K CB 2.101 34.550 32.500 -0.086 0.000 1.267 31 K HN 0.042 8.212 8.250 -0.133 0.000 0.434 32 G N 3.371 112.139 108.800 -0.054 0.000 2.322 32 G HA2 0.256 4.186 3.960 -0.049 0.000 0.309 32 G HA3 0.256 4.193 3.960 -0.039 0.000 0.309 32 G C -1.049 173.833 174.900 -0.030 0.000 1.121 32 G CA -0.460 44.614 45.100 -0.043 0.000 0.886 32 G HN 0.440 8.700 8.290 -0.050 0.000 0.447 33 D N 2.380 122.765 120.400 -0.025 0.000 2.178 33 D HA -0.202 4.432 4.640 -0.010 0.000 0.201 33 D C 0.189 176.483 176.300 -0.010 0.000 0.980 33 D CA 2.438 56.430 54.000 -0.013 0.000 0.842 33 D CB 0.561 41.356 40.800 -0.008 0.000 0.948 33 D HN 0.522 8.874 8.370 -0.030 0.000 0.472 34 D N -2.249 118.143 120.400 -0.013 0.000 2.431 34 D HA -0.018 4.619 4.640 -0.006 0.000 0.235 34 D C -0.024 176.268 176.300 -0.012 0.000 0.980 34 D CA 0.521 54.516 54.000 -0.010 0.000 0.912 34 D CB 0.377 41.172 40.800 -0.009 0.000 1.056 34 D HN -0.310 8.025 8.370 -0.017 0.025 0.494 35 L N 1.746 122.959 121.223 -0.017 0.000 2.363 35 L HA -0.012 4.319 4.340 -0.016 0.000 0.286 35 L C -1.437 175.420 176.870 -0.022 0.000 1.106 35 L CA -0.110 54.718 54.840 -0.019 0.000 0.859 35 L CB 0.119 42.164 42.059 -0.023 0.000 1.223 35 L HN -0.419 7.799 8.230 -0.020 0.000 0.446 36 L N 5.112 126.323 121.223 -0.020 0.000 2.352 36 L HA 0.464 4.790 4.340 -0.024 0.000 0.269 36 L C -0.254 176.601 176.870 -0.025 0.000 1.034 36 L CA -3.375 51.451 54.840 -0.022 0.000 0.806 36 L CB -1.263 40.785 42.059 -0.020 0.000 1.244 36 L HN -0.176 8.044 8.230 -0.017 0.000 0.447 37 P HA -0.125 4.278 4.420 -0.030 0.000 0.213 37 P C -1.368 175.913 177.300 -0.031 0.000 1.170 37 P CA 1.367 64.448 63.100 -0.031 0.000 0.902 37 P CB 0.426 32.104 31.700 -0.035 0.000 0.789 38 A N -3.031 119.766 122.820 -0.038 0.000 2.590 38 A HA 0.145 4.448 4.320 -0.028 0.000 0.294 38 A C -0.716 176.835 177.584 -0.056 0.000 1.046 38 A CA -0.192 51.821 52.037 -0.039 0.000 0.684 38 A CB 0.690 19.667 19.000 -0.038 0.000 1.279 38 A HN -0.313 7.811 8.150 -0.043 0.000 0.415 39 G N 0.282 109.056 108.800 -0.044 0.000 2.778 39 G HA2 -0.093 3.833 3.960 -0.057 0.000 0.287 39 G HA3 -0.093 3.854 3.960 -0.022 0.000 0.287 39 G C -0.118 174.712 174.900 -0.116 0.000 0.747 39 G CA 0.460 45.528 45.100 -0.053 0.000 1.961 39 G HN 0.397 8.670 8.290 -0.027 0.000 0.539 40 T N 1.200 115.618 114.554 -0.228 0.000 2.971 40 T HA 0.045 4.083 4.350 -0.520 0.000 0.252 40 T C 0.424 174.551 174.700 -0.954 0.000 1.022 40 T CA -0.843 60.944 62.100 -0.521 0.000 0.980 40 T CB 1.395 70.049 68.868 -0.356 0.000 1.044 40 T HN -0.401 7.702 8.240 -0.179 0.029 0.501 41 E N -0.695 119.257 120.200 -0.414 0.000 3.065 41 E HA -0.379 3.924 4.350 -0.079 0.000 0.277 41 E C -1.470 175.028 176.600 -0.170 0.000 1.008 41 E CA 1.367 57.643 56.400 -0.207 0.000 0.864 41 E CB -0.656 29.080 29.700 0.061 0.000 1.439 41 E HN 0.261 8.473 8.360 -0.246 0.000 0.445 42 D N -2.253 117.998 120.400 -0.248 0.000 2.803 42 D HA -0.366 4.211 4.640 -0.104 0.000 0.233 42 D C -0.913 175.426 176.300 0.065 0.000 1.182 42 D CA 1.041 54.990 54.000 -0.086 0.000 0.726 42 D CB -0.859 39.936 40.800 -0.008 0.000 0.987 42 D HN -0.375 7.749 8.370 -0.317 0.056 0.412 43 Y N -5.320 115.023 120.300 0.072 0.000 2.279 43 Y HA -0.213 4.377 4.550 0.065 0.000 0.350 43 Y C 0.076 176.032 175.900 0.093 0.000 1.288 43 Y CA -1.272 56.877 58.100 0.082 0.000 1.547 43 Y CB 0.450 38.967 38.460 0.096 0.000 1.381 43 Y HN -0.697 7.411 8.280 -0.287 0.000 0.630 44 I N -0.375 120.354 120.570 0.266 0.000 2.388 44 I HA 0.215 4.608 4.170 0.164 -0.126 0.281 44 I C -0.457 175.759 176.117 0.165 0.000 1.046 44 I CA -2.735 58.670 61.300 0.176 0.000 1.187 44 I CB -1.466 36.613 38.000 0.133 0.000 1.351 44 I HN 0.777 8.985 8.210 0.245 0.150 0.472 45 H N 8.734 127.853 119.070 0.082 0.000 2.929 45 H HA 0.034 4.896 4.556 0.214 -0.178 0.317 45 H C 0.667 176.009 175.328 0.024 0.000 1.031 45 H CA 1.889 57.976 56.048 0.065 0.000 1.466 45 H CB 0.658 30.353 29.762 -0.111 0.000 1.482 45 H HN 0.005 8.453 8.280 0.280 0.000 0.561 46 I N 4.503 125.135 120.570 0.103 0.000 3.627 46 I HA -0.032 4.262 4.170 0.030 -0.106 0.221 46 I C 0.148 176.283 176.117 0.030 0.000 1.024 46 I CA 0.097 61.428 61.300 0.051 0.000 1.456 46 I CB 0.532 38.551 38.000 0.031 0.000 1.325 46 I HN 0.640 8.824 8.210 0.116 0.096 0.426 47 R N -4.547 115.993 120.500 0.068 0.000 1.000 47 R HA -0.281 4.409 4.340 0.123 -0.277 0.430 47 R C -1.961 174.346 176.300 0.012 0.000 1.348 47 R CA 0.416 56.547 56.100 0.052 0.000 0.950 47 R CB -0.397 29.876 30.300 -0.046 0.000 3.022 47 R HN -0.132 8.195 8.270 0.094 0.000 0.515 48 I N 2.411 123.013 120.570 0.053 0.000 2.707 48 I HA 0.204 4.328 4.170 -0.077 0.000 0.309 48 I C -1.714 174.265 176.117 -0.231 0.000 1.001 48 I CA -1.590 59.680 61.300 -0.049 0.000 1.129 48 I CB 2.606 40.638 38.000 0.053 0.000 1.308 48 I HN -0.084 8.213 8.210 0.146 0.000 0.466 49 Q N 1.633 121.213 119.800 -0.367 0.000 2.786 49 Q HA 0.132 4.150 4.340 -0.537 0.000 0.240 49 Q C -1.858 173.849 176.000 -0.488 0.000 0.928 49 Q CA -1.424 54.123 55.803 -0.427 0.000 0.721 49 Q CB 0.778 29.403 28.738 -0.189 0.000 1.318 49 Q HN 0.203 8.298 8.270 -0.292 0.000 0.474 50 Q N 6.626 125.923 119.800 -0.838 0.000 2.456 50 Q HA 0.084 4.380 4.340 -0.305 -0.139 0.234 50 Q C 0.006 175.868 176.000 -0.231 0.000 1.061 50 Q CA -0.418 55.100 55.803 -0.475 0.000 0.896 50 Q CB -0.211 28.266 28.738 -0.435 0.000 1.233 50 Q HN 0.311 7.656 8.270 -1.541 0.000 0.506 51 R N 6.201 126.619 120.500 -0.136 0.000 2.082 51 R HA -0.263 4.043 4.340 -0.056 0.000 0.234 51 R C 0.168 176.455 176.300 -0.021 0.000 1.136 51 R CA 3.066 59.129 56.100 -0.062 0.000 0.935 51 R CB 0.380 30.653 30.300 -0.045 0.000 0.842 51 R HN 0.242 8.428 8.270 -0.141 0.000 0.430 52 N N -4.266 114.424 118.700 -0.016 0.000 2.786 52 N HA 0.101 4.852 4.740 0.018 0.000 0.315 52 N C 0.148 175.675 175.510 0.029 0.000 1.359 52 N CA -0.480 52.576 53.050 0.010 0.000 0.846 52 N CB 1.132 39.622 38.487 0.006 0.000 1.117 52 N HN -0.346 8.016 8.380 -0.031 0.000 0.541 53 G N -2.962 105.859 108.800 0.033 0.000 3.562 53 G HA2 0.108 4.113 3.960 0.074 0.000 0.279 53 G HA3 0.108 4.094 3.960 0.043 0.000 0.279 53 G C -1.041 173.885 174.900 0.043 0.000 1.314 53 G CA 0.025 45.155 45.100 0.049 0.000 1.189 53 G HN 0.212 8.517 8.290 0.025 0.000 0.562 54 R N -6.726 113.791 120.500 0.028 0.000 1.653 54 R HA -0.046 4.314 4.340 0.033 0.000 0.040 54 R C -1.216 175.079 176.300 -0.007 0.000 0.794 54 R CA -0.028 56.083 56.100 0.019 0.000 3.152 54 R CB -0.052 30.259 30.300 0.018 0.000 0.856 54 R HN -0.378 7.795 8.270 0.017 0.107 0.557 55 K N 4.091 124.479 120.400 -0.020 0.000 2.360 55 K HA -0.049 4.253 4.320 -0.030 0.000 0.225 55 K C -1.292 175.259 176.600 -0.081 0.000 1.246 55 K CA -0.662 55.601 56.287 -0.040 0.000 1.198 55 K CB -1.919 30.560 32.500 -0.035 0.000 1.348 55 K HN 0.267 8.510 8.250 -0.011 0.000 0.232 56 T N 1.809 116.314 114.554 -0.082 0.000 2.913 56 T HA 0.090 4.471 4.350 -0.220 -0.163 0.287 56 T C -0.726 173.906 174.700 -0.112 0.000 1.008 56 T CA -0.694 61.326 62.100 -0.133 0.000 1.067 56 T CB 1.272 70.086 68.868 -0.090 0.000 0.996 56 T HN 0.508 8.660 8.240 -0.049 0.058 0.513 57 L N 3.986 125.124 121.223 -0.142 0.000 2.489 57 L HA 0.351 4.853 4.340 -0.098 -0.221 0.257 57 L C -0.932 175.867 176.870 -0.118 0.000 1.215 57 L CA -1.324 53.448 54.840 -0.113 0.000 0.915 57 L CB 1.859 43.861 42.059 -0.095 0.000 1.146 57 L HN 0.283 8.310 8.230 -0.199 0.085 0.494 58 T N 5.865 120.351 114.554 -0.113 0.000 2.829 58 T HA -0.006 4.436 4.350 -0.081 -0.141 0.293 58 T C 0.257 174.884 174.700 -0.120 0.000 0.970 58 T CA 1.282 63.320 62.100 -0.103 0.000 1.168 58 T CB 0.164 68.974 68.868 -0.098 0.000 0.911 58 T HN -0.343 7.833 8.240 -0.108 0.000 0.535 59 T N 6.977 121.478 114.554 -0.088 0.000 2.952 59 T HA 0.864 5.358 4.350 -0.093 -0.199 0.286 59 T C -1.254 173.411 174.700 -0.057 0.000 1.024 59 T CA -2.310 59.744 62.100 -0.076 0.000 1.029 59 T CB 2.093 70.930 68.868 -0.053 0.000 1.094 59 T HN 0.947 9.144 8.240 -0.073 0.000 0.515 60 V N 1.335 121.228 119.914 -0.035 0.000 2.443 60 V HA 0.322 4.565 4.120 0.007 -0.120 0.293 60 V C -1.865 174.236 176.094 0.012 0.000 1.021 60 V CA -1.397 60.902 62.300 -0.001 0.000 0.848 60 V CB 0.951 32.786 31.823 0.020 0.000 0.998 60 V HN 0.220 8.391 8.190 -0.032 0.000 0.424 61 Q N 4.820 124.628 119.800 0.013 0.000 2.309 61 Q HA 0.397 4.754 4.340 0.029 0.000 0.264 61 Q C -0.192 175.833 176.000 0.042 0.000 1.008 61 Q CA -2.503 53.308 55.803 0.014 0.000 0.853 61 Q CB 2.110 30.803 28.738 -0.074 0.000 1.314 61 Q HN 0.952 9.116 8.270 0.025 0.121 0.448 62 G N 0.785 109.597 108.800 0.020 0.000 2.339 62 G HA2 -0.403 3.565 3.960 0.014 0.000 0.209 62 G HA3 -0.403 3.594 3.960 0.061 0.000 0.209 62 G C -1.280 173.595 174.900 -0.042 0.000 1.015 62 G CA 0.111 45.223 45.100 0.019 0.000 0.635 62 G HN 0.411 8.709 8.290 0.013 0.000 0.499 63 I N 0.117 120.639 120.570 -0.079 0.000 2.872 63 I HA -0.207 3.794 4.170 -0.281 0.000 0.291 63 I C -0.237 175.608 176.117 -0.453 0.000 1.216 63 I CA -0.708 60.424 61.300 -0.280 0.000 1.424 63 I CB -0.162 37.725 38.000 -0.189 0.000 1.351 63 I HN -0.472 7.643 8.210 -0.027 0.078 0.592 64 A N 5.228 127.493 122.820 -0.925 0.000 2.409 64 A HA -0.045 4.098 4.320 -0.295 0.000 0.262 64 A C 0.395 177.709 177.584 -0.450 0.000 1.113 64 A CA -0.232 51.452 52.037 -0.588 0.000 0.790 64 A CB 1.039 19.801 19.000 -0.396 0.000 1.046 64 A HN 0.067 7.260 8.150 -1.595 0.000 0.496 65 D N 2.241 122.542 120.400 -0.166 0.000 2.309 65 D HA -0.264 4.413 4.640 -0.056 -0.071 0.212 65 D C 0.226 176.540 176.300 0.023 0.000 0.968 65 D CA 2.467 56.434 54.000 -0.055 0.000 0.882 65 D CB 0.125 40.913 40.800 -0.020 0.000 0.918 65 D HN 0.579 8.873 8.370 -0.127 0.000 0.503 66 D N -2.260 118.173 120.400 0.054 0.000 2.219 66 D HA -0.178 4.520 4.640 0.096 0.000 0.205 66 D C 0.580 177.032 176.300 0.253 0.000 0.970 66 D CA 1.080 55.163 54.000 0.139 0.000 0.851 66 D CB 0.280 41.168 40.800 0.146 0.000 0.943 66 D HN 0.090 8.406 8.370 0.001 0.054 0.488 67 Y N -1.220 119.104 120.300 0.039 0.000 2.812 67 Y HA -0.287 4.286 4.550 0.038 0.000 0.348 67 Y C 0.624 176.552 175.900 0.048 0.000 1.274 67 Y CA -0.770 57.357 58.100 0.044 0.000 1.489 67 Y CB -0.111 38.383 38.460 0.055 0.000 1.348 67 Y HN -0.639 7.691 8.280 0.331 0.149 0.646 68 D N 2.622 123.128 120.400 0.177 0.000 2.489 68 D HA -0.017 4.687 4.640 0.107 0.000 0.237 68 D C 0.883 177.269 176.300 0.144 0.000 1.212 68 D CA 0.433 54.506 54.000 0.121 0.000 1.058 68 D CB -1.628 39.215 40.800 0.072 0.000 1.098 68 D HN 0.337 8.775 8.370 0.113 0.000 0.509 69 K N 4.158 124.640 120.400 0.137 0.000 2.127 69 K HA -0.617 3.788 4.320 0.142 0.000 0.212 69 K C 1.588 178.257 176.600 0.115 0.000 1.050 69 K CA 4.617 60.977 56.287 0.122 0.000 0.929 69 K CB 0.137 32.689 32.500 0.086 0.000 0.715 69 K HN -0.281 8.022 8.250 0.129 0.025 0.457 70 K N -1.913 118.546 120.400 0.098 0.000 1.967 70 K HA -0.207 4.163 4.320 0.084 0.000 0.212 70 K C 2.065 178.737 176.600 0.121 0.000 1.044 70 K CA 3.443 59.785 56.287 0.092 0.000 0.942 70 K CB -0.523 32.020 32.500 0.071 0.000 0.726 70 K HN 0.071 8.360 8.250 0.090 0.015 0.440 71 K N -1.165 119.306 120.400 0.119 0.000 2.281 71 K HA -0.263 4.141 4.320 0.140 0.000 0.203 71 K C 2.255 178.995 176.600 0.235 0.000 1.046 71 K CA 2.614 58.987 56.287 0.143 0.000 0.938 71 K CB -0.495 32.061 32.500 0.093 0.000 0.737 71 K HN -0.202 8.106 8.250 0.098 0.000 0.458 72 L N -0.652 120.715 121.223 0.239 0.000 1.961 72 L HA -0.254 4.321 4.340 0.391 0.000 0.209 72 L C 1.412 178.541 176.870 0.432 0.000 1.075 72 L CA 2.874 57.924 54.840 0.350 0.000 0.749 72 L CB 0.256 42.486 42.059 0.284 0.000 0.890 72 L HN 0.274 8.375 8.230 0.186 0.240 0.433 73 V N -2.029 118.024 119.914 0.231 0.000 2.446 73 V HA -0.311 3.842 4.120 0.056 0.000 0.244 73 V C 1.526 177.711 176.094 0.151 0.000 1.039 73 V CA 2.369 64.742 62.300 0.121 0.000 1.045 73 V CB -0.095 31.749 31.823 0.034 0.000 0.681 73 V HN -0.624 7.677 8.190 0.185 0.000 0.459 74 K N -0.461 120.026 120.400 0.146 0.000 2.089 74 K HA -0.478 3.903 4.320 0.103 0.000 0.210 74 K C 1.961 178.654 176.600 0.154 0.000 1.048 74 K CA 3.603 59.966 56.287 0.127 0.000 0.926 74 K CB -0.226 32.337 32.500 0.105 0.000 0.714 74 K HN -0.143 8.190 8.250 0.139 0.000 0.448 75 A N -3.112 119.846 122.820 0.231 0.000 2.019 75 A HA -0.185 4.240 4.320 0.174 0.000 0.219 75 A C 1.899 179.609 177.584 0.209 0.000 1.164 75 A CA 2.411 54.611 52.037 0.272 0.000 0.644 75 A CB -0.775 18.491 19.000 0.443 0.000 0.805 75 A HN -0.578 7.726 8.150 0.270 0.009 0.449 76 F N -0.585 119.296 119.950 -0.114 0.000 2.134 76 F HA -0.426 3.856 4.527 -0.409 0.000 0.299 76 F C 1.300 177.111 175.800 0.020 0.000 1.097 76 F CA 3.908 61.727 58.000 -0.301 0.000 1.264 76 F CB 0.352 39.044 39.000 -0.514 0.000 1.001 76 F HN -0.066 8.203 8.300 0.211 0.158 0.479 77 K N -4.238 116.269 120.400 0.179 0.000 2.504 77 K HA -0.188 4.406 4.320 0.144 -0.187 0.195 77 K C 1.717 178.338 176.600 0.035 0.000 1.036 77 K CA 2.222 58.578 56.287 0.116 0.000 0.984 77 K CB -0.607 31.955 32.500 0.104 0.000 0.788 77 K HN -0.398 7.969 8.250 0.194 0.000 0.488 78 K N -1.371 119.032 120.400 0.005 0.000 2.348 78 K HA -0.030 4.277 4.320 -0.022 0.000 0.194 78 K C 0.851 177.374 176.600 -0.129 0.000 1.052 78 K CA 1.694 57.962 56.287 -0.032 0.000 1.004 78 K CB 0.387 32.891 32.500 0.006 0.000 0.873 78 K HN -0.361 7.694 8.250 0.031 0.214 0.523 79 K N -1.951 118.289 120.400 -0.267 0.000 2.190 79 K HA 0.002 4.081 4.320 -0.401 0.000 0.202 79 K C 1.410 177.566 176.600 -0.741 0.000 1.045 79 K CA 2.336 58.268 56.287 -0.591 0.000 0.976 79 K CB 0.971 32.914 32.500 -0.929 0.000 0.849 79 K HN -0.464 7.542 8.250 -0.216 0.115 0.468 80 F N -3.144 116.616 119.950 -0.317 0.000 2.717 80 F HA 0.190 4.603 4.527 -0.189 0.000 0.297 80 F C 0.209 175.916 175.800 -0.155 0.000 1.113 80 F CA -0.202 57.633 58.000 -0.275 0.000 1.319 80 F CB 1.445 40.168 39.000 -0.461 0.000 1.097 80 F HN -0.368 7.674 8.300 -0.430 0.000 0.595 81 A N -3.503 119.340 122.820 0.039 0.000 2.914 81 A HA -0.447 4.074 4.320 0.042 -0.176 0.280 81 A C -0.635 177.004 177.584 0.092 0.000 1.447 81 A CA 0.626 52.693 52.037 0.051 0.000 0.759 81 A CB -2.461 16.554 19.000 0.024 0.000 1.034 81 A HN -0.161 7.915 8.150 -0.012 0.068 0.529 82 C N -2.895 116.499 119.300 0.157 0.000 2.407 82 C HA 0.151 4.680 4.460 0.115 0.000 0.366 82 C C -1.013 174.076 174.990 0.165 0.000 1.213 82 C CA -1.371 57.753 59.018 0.176 0.000 2.011 82 C CB 2.975 30.874 27.740 0.264 0.000 2.306 82 C HN -0.367 7.976 8.230 0.189 0.000 0.527 83 N N 2.099 120.856 118.700 0.095 0.000 2.415 83 N HA 0.006 4.780 4.740 0.056 0.000 0.246 83 N C -1.268 174.243 175.510 0.001 0.000 1.078 83 N CA 0.761 53.839 53.050 0.047 0.000 0.942 83 N CB 0.948 39.447 38.487 0.020 0.000 1.140 83 N HN 0.276 8.703 8.380 0.079 0.000 0.501 84 G N 2.019 110.814 108.800 -0.008 0.000 2.461 84 G HA2 0.469 4.466 3.960 -0.176 0.000 0.323 84 G HA3 0.469 4.332 3.960 -0.161 0.000 0.323 84 G C -2.380 172.482 174.900 -0.063 0.000 1.229 84 G CA -1.045 43.989 45.100 -0.109 0.000 0.941 84 G HN 0.025 8.337 8.290 0.036 0.000 0.477 85 T N 0.374 114.881 114.554 -0.078 0.000 2.865 85 T HA 0.382 4.722 4.350 -0.017 0.000 0.294 85 T C -1.935 172.746 174.700 -0.032 0.000 1.119 85 T CA -2.525 59.553 62.100 -0.036 0.000 1.007 85 T CB 3.300 72.154 68.868 -0.024 0.000 1.225 85 T HN 0.679 8.724 8.240 -0.118 0.125 0.515 86 V N 3.670 123.581 119.914 -0.005 0.000 2.350 86 V HA 0.331 4.452 4.120 0.002 0.000 0.285 86 V C -1.930 174.173 176.094 0.014 0.000 1.014 86 V CA -1.433 60.872 62.300 0.007 0.000 0.831 86 V CB 1.280 33.117 31.823 0.023 0.000 1.000 86 V HN 0.213 8.403 8.190 0.001 0.000 0.433 87 I N 4.188 124.771 120.570 0.023 0.000 2.603 87 I HA 0.519 4.702 4.170 0.023 0.000 0.300 87 I C -1.541 174.607 176.117 0.052 0.000 1.017 87 I CA -1.627 59.695 61.300 0.035 0.000 1.098 87 I CB 3.652 41.683 38.000 0.051 0.000 1.279 87 I HN -0.050 8.173 8.210 0.022 0.000 0.437 88 E N 5.675 125.897 120.200 0.035 0.000 2.206 88 E HA -0.087 4.363 4.350 0.051 -0.069 0.244 88 E C -1.171 175.440 176.600 0.018 0.000 1.055 88 E CA -1.950 54.468 56.400 0.031 0.000 0.970 88 E CB -0.744 28.959 29.700 0.004 0.000 1.256 88 E HN 0.314 8.685 8.360 0.018 0.000 0.456 89 H N 5.059 124.093 119.070 -0.060 0.000 3.001 89 H HA -0.057 4.398 4.556 -0.169 0.000 0.334 89 H C -0.275 174.938 175.328 -0.192 0.000 1.034 89 H CA 0.229 56.174 56.048 -0.171 0.000 1.420 89 H CB 1.421 31.012 29.762 -0.284 0.000 1.405 89 H HN -0.560 7.831 8.280 0.185 0.000 0.593 90 P HA 0.075 4.400 4.420 -0.158 0.000 0.227 90 P C -0.066 177.099 177.300 -0.226 0.000 1.161 90 P CA 1.222 64.159 63.100 -0.272 0.000 0.788 90 P CB 0.431 31.957 31.700 -0.291 0.000 0.822 91 E N -3.127 116.869 120.200 -0.341 0.000 2.230 91 E HA -0.158 4.130 4.350 -0.103 0.000 0.192 91 E C 0.585 177.195 176.600 0.016 0.000 0.987 91 E CA 1.836 58.114 56.400 -0.202 0.000 0.841 91 E CB 0.712 30.244 29.700 -0.280 0.000 0.783 91 E HN -0.383 7.571 8.360 -0.620 0.034 0.481 92 Y N -3.765 116.638 120.300 0.172 0.000 2.678 92 Y HA 0.173 4.728 4.550 0.008 0.000 0.274 92 Y C 0.035 175.956 175.900 0.035 0.000 1.114 92 Y CA -1.327 56.808 58.100 0.057 0.000 1.274 92 Y CB 1.235 39.705 38.460 0.016 0.000 1.438 92 Y HN -0.771 7.372 8.280 -0.183 0.027 0.493 93 G N -1.009 107.891 108.800 0.166 0.000 3.251 93 G HA2 -0.211 3.875 3.960 0.043 0.000 0.680 93 G HA3 -0.211 3.787 3.960 0.063 0.000 0.680 93 G C -1.583 173.368 174.900 0.085 0.000 1.129 93 G CA -0.441 44.708 45.100 0.083 0.000 0.994 93 G HN -0.273 8.026 8.290 0.169 0.092 0.450 94 E N 2.973 123.214 120.200 0.068 0.000 4.156 94 E HA -0.417 4.052 4.350 0.044 -0.093 0.158 94 E C -2.100 174.539 176.600 0.065 0.000 1.861 94 E CA 1.363 57.792 56.400 0.049 0.000 0.926 94 E CB -0.192 29.517 29.700 0.015 0.000 1.062 94 E HN 0.116 8.511 8.360 0.058 0.000 0.347 95 V N -1.877 118.089 119.914 0.085 0.000 2.668 95 V HA 0.784 5.085 4.120 0.050 -0.151 0.304 95 V C -1.518 174.601 176.094 0.043 0.000 1.071 95 V CA -2.844 59.503 62.300 0.078 0.000 0.894 95 V CB 2.463 34.374 31.823 0.148 0.000 1.008 95 V HN 0.843 8.974 8.190 0.088 0.112 0.425 96 I N 5.648 126.225 120.570 0.011 0.000 2.836 96 I HA -0.108 4.134 4.170 -0.012 -0.079 0.285 96 I C -1.034 175.048 176.117 -0.059 0.000 1.174 96 I CA 0.470 61.755 61.300 -0.025 0.000 1.405 96 I CB 0.484 38.460 38.000 -0.040 0.000 1.385 96 I HN -0.042 8.176 8.210 0.014 0.000 0.594 97 Q N 4.116 123.866 119.800 -0.084 0.000 2.347 97 Q HA 0.386 4.776 4.340 -0.100 -0.110 0.265 97 Q C -1.262 174.643 176.000 -0.159 0.000 1.024 97 Q CA -1.167 54.577 55.803 -0.098 0.000 0.731 97 Q CB 2.437 31.145 28.738 -0.050 0.000 1.245 97 Q HN 0.981 9.072 8.270 -0.078 0.133 0.472 98 L N 4.947 126.033 121.223 -0.230 0.000 2.399 98 L HA 0.398 4.680 4.340 -0.297 -0.120 0.265 98 L C -0.936 175.840 176.870 -0.157 0.000 1.089 98 L CA -0.712 53.951 54.840 -0.295 0.000 0.802 98 L CB 1.872 43.609 42.059 -0.537 0.000 1.180 98 L HN 1.333 9.316 8.230 -0.215 0.118 0.454 99 Q N -0.234 119.508 119.800 -0.097 0.000 2.243 99 Q HA 0.152 4.577 4.340 -0.060 -0.121 0.252 99 Q C 0.593 176.577 176.000 -0.027 0.000 0.909 99 Q CA -0.797 54.977 55.803 -0.048 0.000 0.922 99 Q CB 2.091 30.820 28.738 -0.016 0.000 1.215 99 Q HN -0.051 8.165 8.270 -0.089 0.000 0.427 100 G N 5.083 113.863 108.800 -0.033 0.000 2.814 100 G HA2 -0.396 3.553 3.960 -0.018 0.000 0.677 100 G HA3 -0.396 3.565 3.960 0.002 0.000 0.677 100 G C -1.806 173.083 174.900 -0.019 0.000 1.429 100 G CA -0.560 44.530 45.100 -0.016 0.000 0.868 100 G HN 0.736 8.899 8.290 -0.046 0.099 0.553 101 D N 0.416 120.819 120.400 0.005 0.000 2.385 101 D HA -0.265 4.384 4.640 0.015 0.000 0.260 101 D C -0.066 176.239 176.300 0.009 0.000 1.326 101 D CA 0.079 54.093 54.000 0.023 0.000 1.023 101 D CB -0.967 39.872 40.800 0.065 0.000 1.083 101 D HN 0.262 8.642 8.370 0.016 0.000 0.517 102 Q N 3.076 122.870 119.800 -0.011 0.000 2.219 102 Q HA 0.211 4.535 4.340 -0.027 0.000 0.209 102 Q C 0.972 176.966 176.000 -0.010 0.000 0.854 102 Q CA -1.383 54.410 55.803 -0.017 0.000 0.960 102 Q CB 0.436 29.170 28.738 -0.006 0.000 1.116 102 Q HN 0.886 9.141 8.270 -0.025 0.000 0.500 103 R N -0.886 119.615 120.500 0.003 0.000 2.185 103 R HA -0.412 3.931 4.340 0.005 0.000 0.247 103 R C 0.401 176.706 176.300 0.007 0.000 1.159 103 R CA 3.522 59.627 56.100 0.009 0.000 0.988 103 R CB -0.723 29.592 30.300 0.024 0.000 0.871 103 R HN -0.287 7.920 8.270 0.012 0.070 0.458 104 K N -5.278 115.126 120.400 0.007 0.000 2.334 104 K HA -0.023 4.305 4.320 0.012 0.000 0.195 104 K C 0.962 177.574 176.600 0.021 0.000 1.045 104 K CA 0.653 56.947 56.287 0.013 0.000 1.004 104 K CB -0.632 31.876 32.500 0.013 0.000 0.837 104 K HN 0.099 8.312 8.250 0.004 0.040 0.510 105 N N -0.273 118.410 118.700 -0.029 0.000 2.387 105 N HA -0.024 4.710 4.740 -0.010 0.000 0.176 105 N C 1.573 177.058 175.510 -0.041 0.000 1.022 105 N CA 2.008 54.967 53.050 -0.152 0.000 0.883 105 N CB 1.468 39.632 38.487 -0.538 0.000 1.019 105 N HN -0.360 7.859 8.380 -0.034 0.141 0.435 106 I N 1.613 122.238 120.570 0.092 0.000 2.142 106 I HA -0.305 4.199 4.170 0.557 0.000 0.240 106 I C 0.826 177.107 176.117 0.274 0.000 1.078 106 I CA 2.653 64.110 61.300 0.261 0.000 1.343 106 I CB -0.107 37.934 38.000 0.068 0.000 1.046 106 I HN 0.868 8.966 8.210 0.035 0.133 0.405 107 C N -1.953 117.434 119.300 0.145 0.000 2.413 107 C HA -0.475 4.052 4.460 0.112 0.000 0.277 107 C C 1.566 176.640 174.990 0.140 0.000 1.265 107 C CA 5.938 65.023 59.018 0.112 0.000 1.752 107 C CB -0.371 27.395 27.740 0.043 0.000 1.998 107 C HN -0.005 8.281 8.230 0.093 0.000 0.489 108 Q N 0.238 120.142 119.800 0.173 0.000 2.172 108 Q HA -0.263 4.155 4.340 0.131 0.000 0.200 108 Q C 1.759 177.940 176.000 0.303 0.000 0.964 108 Q CA 2.881 58.803 55.803 0.200 0.000 0.855 108 Q CB -0.567 28.298 28.738 0.211 0.000 0.918 108 Q HN -0.301 7.965 8.270 0.156 0.098 0.444 109 F N 1.674 121.792 119.950 0.280 0.000 2.128 109 F HA -0.230 4.533 4.527 0.393 0.000 0.295 109 F C 1.257 177.201 175.800 0.240 0.000 1.100 109 F CA 3.140 61.367 58.000 0.379 0.000 1.260 109 F CB 0.144 39.501 39.000 0.595 0.000 1.009 109 F HN 0.033 8.391 8.300 0.502 0.243 0.476 110 L N -1.812 119.514 121.223 0.172 0.000 2.127 110 L HA -0.341 3.961 4.340 -0.063 0.000 0.211 110 L C 2.176 179.017 176.870 -0.047 0.000 1.089 110 L CA 3.769 58.626 54.840 0.029 0.000 0.757 110 L CB -1.021 41.118 42.059 0.134 0.000 0.899 110 L HN 0.786 9.115 8.230 0.352 0.112 0.434 111 V N -3.160 116.751 119.914 -0.006 0.000 2.825 111 V HA -0.228 3.875 4.120 -0.029 0.000 0.246 111 V C 1.679 177.741 176.094 -0.053 0.000 1.068 111 V CA 2.095 64.382 62.300 -0.020 0.000 1.088 111 V CB -0.234 31.596 31.823 0.012 0.000 0.733 111 V HN -0.688 7.413 8.190 0.056 0.123 0.468 112 E N -0.840 119.328 120.200 -0.053 0.000 2.106 112 E HA -0.178 4.148 4.350 -0.040 0.000 0.192 112 E C 1.709 178.217 176.600 -0.154 0.000 0.984 112 E CA 2.642 59.002 56.400 -0.067 0.000 0.806 112 E CB 0.414 30.117 29.700 0.006 0.000 0.750 112 E HN -0.203 7.957 8.360 -0.009 0.196 0.458 113 I N -8.624 111.762 120.570 -0.306 0.000 3.265 113 I HA 0.142 4.178 4.170 -0.223 0.000 0.282 113 I C 0.492 176.470 176.117 -0.232 0.000 1.207 113 I CA 0.420 61.524 61.300 -0.327 0.000 1.449 113 I CB 1.441 39.078 38.000 -0.606 0.000 1.121 113 I HN -0.021 7.951 8.210 -0.396 0.000 0.442 114 G N -0.664 108.013 108.800 -0.205 0.000 2.141 114 G HA2 -0.293 3.605 3.960 -0.103 0.000 0.195 114 G HA3 -0.293 3.583 3.960 -0.140 0.000 0.195 114 G C -0.866 173.927 174.900 -0.177 0.000 1.012 114 G CA 0.170 45.181 45.100 -0.149 0.000 0.696 114 G HN -0.543 7.617 8.290 -0.217 0.000 0.508 115 L N -0.788 120.335 121.223 -0.168 0.000 2.004 115 L HA -0.088 4.033 4.340 -0.365 0.000 0.205 115 L C -0.726 176.207 176.870 0.106 0.000 1.089 115 L CA 2.071 56.849 54.840 -0.102 0.000 0.756 115 L CB 0.338 42.429 42.059 0.053 0.000 0.900 115 L HN 0.083 8.108 8.230 -0.190 0.091 0.440 116 A N -7.835 115.068 122.820 0.139 0.000 2.621 116 A HA 0.037 4.497 4.320 0.234 0.000 0.267 116 A C -1.634 176.004 177.584 0.091 0.000 1.506 116 A CA -1.057 51.076 52.037 0.160 0.000 0.873 116 A CB 1.604 20.692 19.000 0.145 0.000 1.577 116 A HN -0.947 7.168 8.150 0.094 0.091 0.536 117 K N -2.507 117.946 120.400 0.088 0.000 2.371 117 K HA 0.230 4.574 4.320 0.040 0.000 0.251 117 K C -0.244 176.373 176.600 0.028 0.000 0.934 117 K CA -1.533 54.788 56.287 0.058 0.000 0.798 117 K CB 3.280 35.827 32.500 0.079 0.000 1.204 117 K HN 0.037 8.351 8.250 0.107 0.000 0.427 118 D N 2.139 122.543 120.400 0.007 0.000 2.190 118 D HA -0.301 4.327 4.640 -0.021 0.000 0.200 118 D C 0.635 176.901 176.300 -0.057 0.000 0.992 118 D CA 2.960 56.948 54.000 -0.020 0.000 0.854 118 D CB -0.328 40.462 40.800 -0.017 0.000 0.936 118 D HN 0.488 8.865 8.370 0.011 0.000 0.462 119 D N -4.127 116.251 120.400 -0.037 0.000 2.234 119 D HA -0.119 4.436 4.640 -0.141 0.000 0.205 119 D C 0.253 176.423 176.300 -0.217 0.000 0.962 119 D CA 1.876 55.824 54.000 -0.087 0.000 0.855 119 D CB -0.039 40.781 40.800 0.033 0.000 0.951 119 D HN -0.160 8.183 8.370 0.003 0.029 0.500 120 Q N -3.068 116.714 119.800 -0.030 0.000 2.424 120 Q HA -0.093 4.376 4.340 0.214 0.000 0.204 120 Q C 0.969 176.937 176.000 -0.054 0.000 0.933 120 Q CA 0.084 55.930 55.803 0.073 0.000 0.929 120 Q CB 0.815 29.673 28.738 0.201 0.000 1.037 120 Q HN -0.378 7.736 8.270 0.023 0.170 0.511 121 L N 1.319 122.476 121.223 -0.109 0.000 2.891 121 L HA -0.256 4.063 4.340 -0.036 0.000 0.290 121 L C -1.045 175.722 176.870 -0.172 0.000 1.093 121 L CA 1.240 56.020 54.840 -0.100 0.000 1.108 121 L CB -1.630 40.372 42.059 -0.096 0.000 1.488 121 L HN -0.527 7.470 8.230 -0.105 0.169 0.447 122 K N 5.099 125.431 120.400 -0.113 0.000 2.432 122 K HA 0.193 4.338 4.320 -0.292 0.000 0.226 122 K C -2.285 174.171 176.600 -0.241 0.000 1.057 122 K CA -1.866 54.308 56.287 -0.188 0.000 1.034 122 K CB 0.161 32.648 32.500 -0.021 0.000 1.561 122 K HN -0.069 8.160 8.250 -0.034 0.000 0.492 123 V N 3.443 123.148 119.914 -0.349 0.000 2.406 123 V HA 0.047 4.104 4.120 -0.104 0.000 0.272 123 V C -1.309 174.501 176.094 -0.472 0.000 1.043 123 V CA -1.214 60.932 62.300 -0.257 0.000 0.915 123 V CB 1.263 32.992 31.823 -0.155 0.000 0.988 123 V HN 0.033 8.014 8.190 -0.350 0.000 0.466 124 H N 9.354 128.359 119.070 -0.108 0.000 2.423 124 H HA 0.165 4.688 4.556 -0.055 0.000 0.237 124 H C -0.273 175.069 175.328 0.023 0.000 1.391 124 H CA -1.455 54.562 56.048 -0.052 0.000 1.453 124 H CB 0.348 30.085 29.762 -0.041 0.000 1.484 124 H HN 0.280 8.607 8.280 0.077 0.000 0.505 125 G N 1.964 110.817 108.800 0.088 0.000 2.299 125 G HA2 -0.267 3.821 3.960 0.212 0.000 0.256 125 G HA3 -0.267 3.744 3.960 0.084 0.000 0.256 125 G C -0.312 174.684 174.900 0.161 0.000 1.259 125 G CA 0.206 45.392 45.100 0.144 0.000 0.943 125 G HN 0.270 8.565 8.290 0.007 0.000 0.479 126 F N 0.000 119.965 119.950 0.026 0.000 2.286 126 F HA 0.000 4.549 4.527 0.036 0.000 0.279 126 F CA 0.000 58.016 58.000 0.026 0.000 1.383 126 F CB 0.000 39.011 39.000 0.019 0.000 1.145 126 F HN 0.000 8.662 8.300 0.604 0.000 0.574