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 1qnd_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSASDGFKAN LVFKEIEKKL EEEGEQFVKK IGGIFAFKVK DGPGGKEATW DATA SEQUENCE VVDVKNGKGS VLPNSDKKAD CTITMADSDF LALMTGKMNP QSAFFQGKLK DATA SEQUENCE ITGNMGLAMK LQNLQLQPGN AKL 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 S HA 0.000 4.508 4.470 0.063 0.000 0.327 1 S C 0.000 174.627 174.600 0.045 0.000 1.055 1 S CA 0.000 58.230 58.200 0.049 0.000 1.107 1 S CB 0.000 63.231 63.200 0.052 0.000 0.593 2 S N 2.978 118.692 115.700 0.022 0.000 2.562 2 S HA -0.119 4.354 4.470 0.005 0.000 0.281 2 S C 0.589 175.189 174.600 0.001 0.000 1.333 2 S CA 1.441 59.645 58.200 0.006 0.000 1.052 2 S CB 0.357 63.555 63.200 -0.004 0.000 0.884 2 S HN -0.285 8.036 8.310 0.018 0.000 0.506 3 A N 3.777 126.588 122.820 -0.016 0.000 2.303 3 A HA -0.320 4.111 4.320 -0.052 -0.141 0.286 3 A C -1.064 176.524 177.584 0.007 0.000 1.429 3 A CA 0.801 52.823 52.037 -0.025 0.000 0.738 3 A CB -1.402 17.577 19.000 -0.034 0.000 1.149 3 A HN 0.659 8.793 8.150 -0.027 0.000 0.364 4 S N 0.150 115.883 115.700 0.056 0.000 2.460 4 S HA -0.058 4.445 4.470 0.055 0.000 0.185 4 S C -0.243 174.437 174.600 0.133 0.000 0.908 4 S CA 0.176 58.450 58.200 0.125 0.000 0.894 4 S CB 0.943 64.314 63.200 0.285 0.000 0.855 4 S HN -0.140 8.197 8.310 0.045 0.000 0.574 5 D N -3.720 116.875 120.400 0.324 0.000 3.041 5 D HA -0.206 4.572 4.640 0.231 0.000 0.220 5 D C -0.981 175.479 176.300 0.266 0.000 1.157 5 D CA 1.203 55.335 54.000 0.220 0.000 0.876 5 D CB -1.878 38.896 40.800 -0.044 0.000 1.107 5 D HN 0.176 8.807 8.370 0.434 0.000 0.422 6 G N -1.571 107.264 108.800 0.058 0.000 3.749 6 G HA2 0.195 3.965 3.960 -0.317 0.000 0.339 6 G HA3 0.195 4.133 3.960 -0.037 0.000 0.339 6 G C -2.073 172.386 174.900 -0.735 0.000 1.513 6 G CA -0.256 44.693 45.100 -0.253 0.000 1.035 6 G HN 0.046 8.292 8.290 -0.034 0.023 0.480 7 F N -0.100 119.945 119.950 0.157 0.000 2.628 7 F HA 0.237 4.822 4.527 0.096 0.000 0.309 7 F C 0.184 176.052 175.800 0.113 0.000 1.108 7 F CA -0.999 57.086 58.000 0.141 0.000 0.971 7 F CB 3.525 42.651 39.000 0.211 0.000 1.279 7 F HN -0.590 7.878 8.300 0.279 0.000 0.441 8 K N 4.545 125.062 120.400 0.195 0.000 2.211 8 K HA -0.328 4.047 4.320 0.092 0.000 0.204 8 K C 1.195 177.842 176.600 0.077 0.000 1.047 8 K CA 2.575 58.926 56.287 0.107 0.000 0.935 8 K CB -0.094 32.442 32.500 0.060 0.000 0.728 8 K HN 0.540 8.895 8.250 0.174 0.000 0.452 9 A N -2.895 119.971 122.820 0.077 0.000 2.186 9 A HA -0.358 3.812 4.320 -0.250 0.000 0.219 9 A C 0.449 177.965 177.584 -0.112 0.000 1.159 9 A CA 2.176 54.138 52.037 -0.126 0.000 0.680 9 A CB -0.941 17.956 19.000 -0.171 0.000 0.787 9 A HN 0.355 8.594 8.150 0.172 0.014 0.467 10 N N -0.803 117.995 118.700 0.165 0.000 2.149 10 N HA -0.247 4.693 4.740 0.334 0.000 0.188 10 N C 1.795 177.427 175.510 0.203 0.000 1.019 10 N CA 3.067 56.322 53.050 0.342 0.000 0.857 10 N CB 0.208 38.990 38.487 0.491 0.000 0.997 10 N HN -0.166 8.166 8.380 0.245 0.195 0.426 11 L N -2.022 119.252 121.223 0.085 0.000 2.109 11 L HA -0.022 4.379 4.340 0.102 0.000 0.207 11 L C 1.215 178.050 176.870 -0.059 0.000 1.086 11 L CA 3.075 57.941 54.840 0.043 0.000 0.760 11 L CB -1.500 40.580 42.059 0.035 0.000 0.910 11 L HN -0.899 7.362 8.230 0.067 0.009 0.437 12 V N 0.998 120.784 119.914 -0.213 0.000 2.287 12 V HA -0.499 3.494 4.120 -0.211 0.000 0.248 12 V C 2.096 177.972 176.094 -0.363 0.000 1.053 12 V CA 4.623 66.716 62.300 -0.345 0.000 1.027 12 V CB -0.326 31.177 31.823 -0.532 0.000 0.646 12 V HN -0.868 7.088 8.190 -0.220 0.102 0.447 13 F N -4.029 115.649 119.950 -0.452 0.000 2.365 13 F HA -0.317 4.059 4.527 -0.251 0.000 0.300 13 F C 1.809 177.533 175.800 -0.127 0.000 1.090 13 F CA 3.429 61.165 58.000 -0.440 0.000 1.408 13 F CB -0.946 37.312 39.000 -1.236 0.000 1.060 13 F HN -0.581 7.332 8.300 -0.645 0.000 0.534 14 K N 0.313 120.784 120.400 0.119 0.000 2.228 14 K HA -0.268 4.187 4.320 0.225 0.000 0.202 14 K C 2.095 178.757 176.600 0.104 0.000 1.051 14 K CA 3.185 59.571 56.287 0.165 0.000 0.960 14 K CB -0.237 32.366 32.500 0.171 0.000 0.743 14 K HN -0.126 7.981 8.250 0.043 0.169 0.458 15 E N -0.539 119.695 120.200 0.056 0.000 2.058 15 E HA -0.324 4.050 4.350 0.040 0.000 0.194 15 E C 2.437 179.089 176.600 0.087 0.000 0.997 15 E CA 2.853 59.280 56.400 0.046 0.000 0.801 15 E CB -0.633 29.073 29.700 0.009 0.000 0.746 15 E HN -0.381 7.993 8.360 0.022 0.000 0.450 16 I N -0.386 120.270 120.570 0.142 0.000 2.163 16 I HA -0.474 3.884 4.170 0.314 0.000 0.243 16 I C 2.268 178.513 176.117 0.214 0.000 1.085 16 I CA 4.095 65.553 61.300 0.264 0.000 1.347 16 I CB -0.063 38.154 38.000 0.363 0.000 1.044 16 I HN -0.794 7.482 8.210 0.110 0.000 0.408 17 E N 0.157 120.473 120.200 0.192 0.000 2.085 17 E HA -0.592 3.841 4.350 0.139 0.000 0.194 17 E C 1.768 178.398 176.600 0.051 0.000 0.994 17 E CA 3.474 59.957 56.400 0.138 0.000 0.801 17 E CB -0.262 29.540 29.700 0.171 0.000 0.743 17 E HN 0.007 8.497 8.360 0.218 0.000 0.453 18 K N -0.954 119.470 120.400 0.041 0.000 2.026 18 K HA -0.318 4.008 4.320 0.010 0.000 0.208 18 K C 2.273 178.835 176.600 -0.064 0.000 1.048 18 K CA 2.935 59.223 56.287 0.002 0.000 0.929 18 K CB -0.212 32.297 32.500 0.015 0.000 0.713 18 K HN 0.086 8.180 8.250 0.071 0.199 0.439 19 K N -0.604 119.725 120.400 -0.118 0.000 2.032 19 K HA -0.250 3.936 4.320 -0.223 0.000 0.209 19 K C 2.440 178.807 176.600 -0.387 0.000 1.048 19 K CA 2.538 58.646 56.287 -0.298 0.000 0.927 19 K CB -0.868 31.351 32.500 -0.469 0.000 0.712 19 K HN -0.678 7.536 8.250 -0.059 0.000 0.441 20 L N -0.699 120.336 121.223 -0.313 0.000 2.042 20 L HA -0.430 3.785 4.340 -0.296 -0.053 0.210 20 L C 2.416 179.223 176.870 -0.104 0.000 1.076 20 L CA 3.992 58.717 54.840 -0.191 0.000 0.749 20 L CB -0.132 41.917 42.059 -0.018 0.000 0.893 20 L HN -0.343 7.683 8.230 -0.192 0.089 0.432 21 E N -1.213 118.947 120.200 -0.067 0.000 2.031 21 E HA -0.333 4.000 4.350 -0.029 0.000 0.193 21 E C 2.547 179.113 176.600 -0.057 0.000 0.994 21 E CA 2.620 58.995 56.400 -0.041 0.000 0.800 21 E CB -0.390 29.300 29.700 -0.016 0.000 0.752 21 E HN 0.248 8.471 8.360 -0.052 0.106 0.447 22 E N -1.495 118.659 120.200 -0.077 0.000 2.051 22 E HA -0.203 4.119 4.350 -0.046 0.000 0.192 22 E C 1.113 177.667 176.600 -0.076 0.000 0.991 22 E CA 2.105 58.464 56.400 -0.069 0.000 0.799 22 E CB 0.932 30.587 29.700 -0.075 0.000 0.748 22 E HN -0.348 7.959 8.360 -0.088 0.000 0.449 23 E N -2.826 117.302 120.200 -0.120 0.000 3.653 23 E HA 0.178 4.489 4.350 -0.064 0.000 0.275 23 E C -0.346 176.164 176.600 -0.149 0.000 1.139 23 E CA -0.512 55.826 56.400 -0.103 0.000 1.227 23 E CB 0.233 29.887 29.700 -0.076 0.000 1.277 23 E HN 0.094 8.243 8.360 -0.175 0.106 0.394 24 G N 1.223 109.942 108.800 -0.135 0.000 2.535 24 G HA2 -0.315 3.801 3.960 -0.046 0.000 0.218 24 G HA3 -0.315 3.508 3.960 -0.227 0.000 0.218 24 G C 0.293 175.215 174.900 0.037 0.000 1.122 24 G CA 1.815 46.860 45.100 -0.091 0.000 0.769 24 G HN 0.522 8.683 8.290 -0.108 0.064 0.549 25 E N 1.416 121.629 120.200 0.022 0.000 2.097 25 E HA -0.442 3.936 4.350 0.047 0.000 0.196 25 E C 1.936 178.588 176.600 0.087 0.000 1.000 25 E CA 3.737 60.165 56.400 0.046 0.000 0.804 25 E CB -0.550 29.165 29.700 0.024 0.000 0.740 25 E HN 0.264 8.556 8.360 -0.011 0.061 0.454 26 Q N -2.680 117.189 119.800 0.114 0.000 2.245 26 Q HA -0.178 4.232 4.340 0.117 0.000 0.201 26 Q C 2.350 178.515 176.000 0.275 0.000 0.955 26 Q CA 2.187 58.089 55.803 0.164 0.000 0.870 26 Q CB 0.203 29.037 28.738 0.160 0.000 0.945 26 Q HN -0.663 7.648 8.270 0.081 0.008 0.461 27 F N -0.706 119.268 119.950 0.039 0.000 2.259 27 F HA -0.210 4.353 4.527 0.060 0.000 0.298 27 F C 1.675 177.509 175.800 0.056 0.000 1.088 27 F CA 2.197 60.230 58.000 0.055 0.000 1.358 27 F CB 0.076 39.114 39.000 0.063 0.000 1.040 27 F HN -0.489 7.870 8.300 0.356 0.154 0.505 28 V N 0.445 120.493 119.914 0.224 0.000 2.252 28 V HA -0.543 3.808 4.120 0.119 -0.160 0.249 28 V C 2.190 178.342 176.094 0.096 0.000 1.056 28 V CA 3.943 66.318 62.300 0.126 0.000 1.022 28 V CB -0.712 31.162 31.823 0.085 0.000 0.641 28 V HN 0.367 8.689 8.190 0.220 0.000 0.445 29 K N -4.181 116.274 120.400 0.092 0.000 2.442 29 K HA -0.255 4.095 4.320 0.050 0.000 0.199 29 K C 1.482 178.110 176.600 0.047 0.000 1.044 29 K CA 2.126 58.451 56.287 0.063 0.000 0.941 29 K CB -0.630 31.906 32.500 0.060 0.000 0.759 29 K HN -0.698 7.616 8.250 0.106 0.000 0.472 30 K N -2.620 117.806 120.400 0.044 0.000 2.128 30 K HA -0.075 4.241 4.320 -0.007 0.000 0.202 30 K C 1.169 177.768 176.600 -0.001 0.000 1.050 30 K CA 1.982 58.265 56.287 -0.006 0.000 0.966 30 K CB 0.809 33.257 32.500 -0.088 0.000 0.759 30 K HN -0.516 7.592 8.250 0.075 0.187 0.454 31 I N -3.707 116.885 120.570 0.037 0.000 3.132 31 I HA 0.113 4.457 4.170 0.029 -0.156 0.255 31 I C 0.898 177.056 176.117 0.068 0.000 1.118 31 I CA -0.113 61.225 61.300 0.064 0.000 1.463 31 I CB 1.851 39.947 38.000 0.160 0.000 1.356 31 I HN -0.723 7.523 8.210 0.060 0.000 0.463 32 G N 1.532 110.378 108.800 0.077 0.000 2.422 32 G HA2 -0.281 3.707 3.960 0.046 0.000 0.290 32 G HA3 -0.281 3.861 3.960 0.054 -0.150 0.290 32 G C -0.961 173.976 174.900 0.061 0.000 1.059 32 G CA 0.447 45.583 45.100 0.058 0.000 1.242 32 G HN -0.228 8.116 8.290 0.089 0.000 0.520 33 G N -2.340 106.503 108.800 0.073 0.000 2.559 33 G HA2 0.330 4.359 3.960 0.112 0.000 0.291 33 G HA3 0.330 4.368 3.960 0.044 -0.053 0.291 33 G C -2.898 172.013 174.900 0.019 0.000 1.424 33 G CA -0.323 44.819 45.100 0.070 0.000 0.786 33 G HN -0.532 7.683 8.290 0.068 0.115 0.485 34 I N 0.555 121.119 120.570 -0.011 0.000 2.359 34 I HA 0.829 5.051 4.170 -0.251 -0.202 0.294 34 I C -0.934 175.162 176.117 -0.035 0.000 0.987 34 I CA -0.760 60.471 61.300 -0.116 0.000 1.225 34 I CB 2.215 40.155 38.000 -0.100 0.000 1.366 34 I HN 0.149 8.735 8.210 0.024 -0.362 0.466 35 F N 4.619 124.508 119.950 -0.102 0.000 2.631 35 F HA 1.108 5.757 4.527 -0.073 -0.166 0.328 35 F C -2.478 173.228 175.800 -0.156 0.000 1.067 35 F CA -3.648 54.279 58.000 -0.122 0.000 0.969 35 F CB 3.608 42.521 39.000 -0.145 0.000 1.332 35 F HN 0.571 8.378 8.300 -0.822 0.000 0.490 36 A N -2.445 120.508 122.820 0.221 0.000 2.340 36 A HA 0.622 5.135 4.320 0.062 -0.156 0.331 36 A C -2.080 175.719 177.584 0.357 0.000 1.140 36 A CA -2.381 49.759 52.037 0.173 0.000 0.801 36 A CB 2.874 21.938 19.000 0.107 0.000 1.234 36 A HN 0.196 8.510 8.150 0.273 0.000 0.469 37 F N 1.153 121.309 119.950 0.343 0.000 2.406 37 F HA 0.132 4.970 4.527 0.517 0.000 0.358 37 F C -0.706 175.142 175.800 0.080 0.000 1.161 37 F CA -1.728 56.474 58.000 0.337 0.000 1.185 37 F CB -0.215 38.987 39.000 0.336 0.000 1.421 37 F HN 0.514 9.052 8.300 0.397 0.000 0.576 38 K N 4.593 125.180 120.400 0.313 0.000 2.315 38 K HA 0.120 4.475 4.320 0.058 0.000 0.291 38 K C -1.384 175.250 176.600 0.057 0.000 1.074 38 K CA -0.763 55.606 56.287 0.136 0.000 0.936 38 K CB -0.275 32.312 32.500 0.144 0.000 1.049 38 K HN 0.042 8.544 8.250 0.419 0.000 0.471 39 V N 7.010 126.825 119.914 -0.165 0.000 2.304 39 V HA 0.210 4.254 4.120 -0.126 0.000 0.278 39 V C -1.747 174.253 176.094 -0.155 0.000 1.018 39 V CA -1.710 60.418 62.300 -0.287 0.000 0.814 39 V CB 0.610 32.031 31.823 -0.670 0.000 1.021 39 V HN -0.166 7.920 8.190 -0.173 0.000 0.440 40 K N 5.594 125.986 120.400 -0.012 0.000 2.399 40 K HA 0.162 4.497 4.320 0.025 0.000 0.247 40 K C -0.411 176.228 176.600 0.064 0.000 1.036 40 K CA -1.315 54.992 56.287 0.033 0.000 0.977 40 K CB 1.105 33.642 32.500 0.062 0.000 1.272 40 K HN 0.264 8.545 8.250 0.052 0.000 0.501 41 D N -1.858 118.601 120.400 0.098 0.000 2.699 41 D HA -0.373 4.434 4.640 0.104 -0.104 0.239 41 D C -0.153 176.231 176.300 0.139 0.000 1.136 41 D CA 0.878 54.942 54.000 0.107 0.000 0.668 41 D CB -0.854 39.997 40.800 0.086 0.000 1.060 41 D HN 0.228 8.655 8.370 0.095 0.000 0.429 42 G N -1.887 107.049 108.800 0.227 0.000 2.583 42 G HA2 -0.002 4.337 3.960 0.632 0.000 0.275 42 G HA3 -0.002 4.145 3.960 0.312 0.000 0.275 42 G C -1.555 173.469 174.900 0.206 0.000 1.342 42 G CA -0.857 44.450 45.100 0.345 0.000 1.030 42 G HN -0.082 8.288 8.290 0.253 0.071 0.520 43 P HA -0.147 4.314 4.420 0.068 0.000 0.252 43 P C -0.978 176.336 177.300 0.023 0.000 1.694 43 P CA 0.222 63.368 63.100 0.076 0.000 1.163 43 P CB -2.087 29.647 31.700 0.056 0.000 1.934 44 G N 1.986 110.812 108.800 0.043 0.000 2.551 44 G HA2 -0.127 3.827 3.960 -0.009 0.000 0.186 44 G HA3 -0.127 3.842 3.960 0.015 0.000 0.186 44 G C -0.017 174.917 174.900 0.057 0.000 1.002 44 G CA -0.099 45.015 45.100 0.024 0.000 0.723 44 G HN -0.040 8.268 8.290 0.064 0.020 0.481 45 G N 0.285 109.147 108.800 0.103 0.000 2.213 45 G HA2 -0.331 3.676 3.960 0.079 0.000 0.236 45 G HA3 -0.331 3.646 3.960 0.112 0.050 0.236 45 G C -0.069 174.913 174.900 0.137 0.000 0.991 45 G CA -0.162 45.003 45.100 0.108 0.000 0.629 45 G HN -0.345 7.921 8.290 0.135 0.105 0.517 46 K N 0.143 120.644 120.400 0.170 0.000 2.181 46 K HA -0.156 4.258 4.320 0.156 0.000 0.239 46 K C -1.154 175.650 176.600 0.341 0.000 1.073 46 K CA 0.851 57.273 56.287 0.225 0.000 0.839 46 K CB 0.463 33.080 32.500 0.194 0.000 1.116 46 K HN -0.151 8.077 8.250 0.135 0.103 0.518 47 E N -3.585 116.823 120.200 0.346 0.000 2.367 47 E HA 0.813 5.287 4.350 -0.032 -0.143 0.273 47 E C -1.786 174.836 176.600 0.036 0.000 0.903 47 E CA -1.438 55.030 56.400 0.112 0.000 0.764 47 E CB 4.066 33.792 29.700 0.044 0.000 1.252 47 E HN 0.127 8.690 8.360 0.339 0.000 0.446 48 A N 1.163 123.721 122.820 -0.436 0.000 2.344 48 A HA 0.526 4.814 4.320 -0.054 0.000 0.307 48 A C -1.981 175.491 177.584 -0.187 0.000 1.151 48 A CA -1.547 50.278 52.037 -0.354 0.000 0.842 48 A CB 3.155 21.738 19.000 -0.696 0.000 1.350 48 A HN 0.595 8.455 8.150 -0.483 0.000 0.459 49 T N -0.862 113.601 114.554 -0.152 0.000 2.894 49 T HA 0.706 5.249 4.350 -0.048 -0.222 0.309 49 T C -1.571 173.043 174.700 -0.144 0.000 1.208 49 T CA -0.283 61.766 62.100 -0.085 0.000 1.016 49 T CB 3.509 72.348 68.868 -0.048 0.000 1.192 49 T HN 0.176 8.287 8.240 -0.214 0.000 0.491 50 W N 2.043 123.133 121.300 -0.351 0.000 2.702 50 W HA 0.157 4.665 4.660 -0.254 0.000 0.331 50 W C -2.209 174.237 176.519 -0.122 0.000 1.049 50 W CA -0.454 56.717 57.345 -0.291 0.000 1.230 50 W CB 3.966 33.107 29.460 -0.532 0.000 1.408 50 W HN 0.047 8.346 8.180 0.198 0.000 0.492 51 V N 3.663 123.567 119.914 -0.016 0.000 2.567 51 V HA 0.334 4.516 4.120 -0.139 -0.144 0.289 51 V C -1.069 174.909 176.094 -0.195 0.000 1.049 51 V CA -0.548 61.680 62.300 -0.120 0.000 0.969 51 V CB 0.984 32.733 31.823 -0.124 0.000 0.995 51 V HN 0.274 8.415 8.190 -0.081 0.000 0.471 52 V N 6.031 125.633 119.914 -0.520 0.000 2.409 52 V HA 0.154 4.109 4.120 -0.275 0.000 0.290 52 V C -2.239 173.512 176.094 -0.572 0.000 1.017 52 V CA -0.957 60.979 62.300 -0.607 0.000 0.841 52 V CB 2.022 33.190 31.823 -1.091 0.000 1.003 52 V HN 1.050 8.820 8.190 -0.700 0.000 0.426 53 D N 8.303 128.537 120.400 -0.278 0.000 2.336 53 D HA 0.087 4.603 4.640 -0.208 0.000 0.249 53 D C -0.704 175.516 176.300 -0.134 0.000 1.213 53 D CA 0.196 54.084 54.000 -0.185 0.000 0.870 53 D CB 1.039 41.780 40.800 -0.099 0.000 1.076 53 D HN 0.579 8.840 8.370 -0.183 0.000 0.483 54 V N 1.080 120.923 119.914 -0.118 0.000 2.727 54 V HA 0.352 4.488 4.120 0.027 0.000 0.336 54 V C -1.789 174.317 176.094 0.019 0.000 1.228 54 V CA -1.442 60.857 62.300 -0.001 0.000 1.270 54 V CB -1.184 30.681 31.823 0.070 0.000 1.486 54 V HN 0.500 8.599 8.190 -0.151 0.000 0.638 55 K N 1.411 121.811 120.400 -0.001 0.000 2.735 55 K HA 0.087 4.421 4.320 0.024 0.000 0.197 55 K C -0.951 175.653 176.600 0.006 0.000 1.468 55 K CA 0.762 57.055 56.287 0.010 0.000 1.109 55 K CB 2.808 35.310 32.500 0.003 0.000 1.732 55 K HN 0.224 8.717 8.250 -0.023 -0.256 0.541 56 N N 1.123 119.819 118.700 -0.006 0.000 2.497 56 N HA 0.002 4.740 4.740 -0.003 0.000 0.271 56 N C 0.283 175.793 175.510 -0.001 0.000 1.142 56 N CA 1.560 54.606 53.050 -0.006 0.000 0.965 56 N CB 0.830 39.308 38.487 -0.015 0.000 1.077 56 N HN 0.005 8.804 8.380 -0.018 -0.430 0.462 57 G N 4.912 113.713 108.800 0.002 0.000 2.565 57 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.295 57 G HA3 -0.427 3.535 3.960 0.004 0.000 0.295 57 G C -0.409 174.497 174.900 0.010 0.000 1.165 57 G CA 1.296 46.398 45.100 0.003 0.000 0.977 57 G HN 0.563 8.854 8.290 0.003 0.000 0.546 58 K N 4.418 124.823 120.400 0.008 0.000 2.373 58 K HA 0.068 4.402 4.320 0.023 0.000 0.202 58 K C -0.781 175.830 176.600 0.018 0.000 1.025 58 K CA -0.611 55.685 56.287 0.014 0.000 1.115 58 K CB 0.223 32.725 32.500 0.004 0.000 0.858 58 K HN 0.156 8.408 8.250 0.003 0.000 0.525 59 G N -0.411 108.396 108.800 0.012 0.000 2.712 59 G HA2 -0.382 3.598 3.960 0.033 0.000 0.686 59 G HA3 -0.382 3.643 3.960 -0.005 -0.068 0.686 59 G C -1.913 172.988 174.900 0.001 0.000 1.321 59 G CA -0.086 45.020 45.100 0.010 0.000 0.813 59 G HN -0.010 8.234 8.290 0.005 0.049 0.599 60 S N -0.816 114.880 115.700 -0.007 0.000 2.580 60 S HA 0.325 4.804 4.470 0.016 0.000 0.281 60 S C -1.294 173.304 174.600 -0.004 0.000 1.129 60 S CA -0.182 58.019 58.200 0.003 0.000 0.862 60 S CB 3.897 67.095 63.200 -0.003 0.000 1.090 60 S HN 0.259 8.450 8.310 -0.022 0.106 0.451 61 V N 3.962 123.901 119.914 0.042 0.000 2.834 61 V HA 0.030 4.256 4.120 0.012 -0.099 0.301 61 V C -0.157 175.965 176.094 0.046 0.000 1.066 61 V CA 0.914 63.258 62.300 0.073 0.000 1.052 61 V CB 0.716 32.664 31.823 0.208 0.000 1.021 61 V HN 0.437 8.663 8.190 0.061 0.000 0.480 62 L N 4.117 125.350 121.223 0.016 0.000 2.490 62 L HA 0.487 4.804 4.340 -0.039 0.000 0.256 62 L C -2.167 174.630 176.870 -0.121 0.000 1.089 62 L CA -2.625 52.185 54.840 -0.049 0.000 0.916 62 L CB 1.742 43.756 42.059 -0.076 0.000 1.188 62 L HN 0.762 9.009 8.230 0.029 0.000 0.476 63 P HA 0.123 4.039 4.420 -0.840 0.000 0.271 63 P C -0.667 176.372 177.300 -0.434 0.000 1.216 63 P CA -0.241 62.569 63.100 -0.484 0.000 0.776 63 P CB 0.453 31.940 31.700 -0.355 0.000 0.881 64 N N -3.143 115.196 118.700 -0.601 0.000 2.696 64 N HA -0.520 3.960 4.740 -0.433 0.000 0.249 64 N C -0.673 174.693 175.510 -0.240 0.000 1.090 64 N CA 1.313 54.117 53.050 -0.410 0.000 0.716 64 N CB -1.664 36.607 38.487 -0.361 0.000 1.020 64 N HN 0.309 8.105 8.380 -0.974 0.000 0.548 65 S N -1.252 114.322 115.700 -0.210 0.000 2.601 65 S HA -0.001 4.395 4.470 -0.123 0.000 0.271 65 S C -0.124 174.412 174.600 -0.106 0.000 1.305 65 S CA 0.392 58.510 58.200 -0.137 0.000 1.022 65 S CB 1.047 64.175 63.200 -0.121 0.000 0.940 65 S HN -0.643 7.493 8.310 -0.251 0.023 0.525 66 D N 2.176 122.528 120.400 -0.079 0.000 2.340 66 D HA 0.048 4.654 4.640 -0.057 0.000 0.220 66 D C -0.058 176.211 176.300 -0.051 0.000 1.039 66 D CA 0.497 54.462 54.000 -0.059 0.000 0.866 66 D CB 0.242 41.014 40.800 -0.047 0.000 0.913 66 D HN 0.250 8.574 8.370 -0.076 0.000 0.523 67 K N 0.628 120.992 120.400 -0.059 0.000 2.491 67 K HA -0.174 4.119 4.320 -0.045 0.000 0.279 67 K C 0.047 176.617 176.600 -0.049 0.000 1.026 67 K CA 0.578 56.833 56.287 -0.054 0.000 1.070 67 K CB 0.699 33.160 32.500 -0.065 0.000 0.887 67 K HN -0.734 7.413 8.250 -0.070 0.061 0.481 68 K N 3.719 124.097 120.400 -0.037 0.000 2.233 68 K HA -0.088 4.218 4.320 -0.023 0.000 0.239 68 K C -1.459 175.123 176.600 -0.029 0.000 1.064 68 K CA -0.288 55.984 56.287 -0.026 0.000 0.884 68 K CB 0.852 33.343 32.500 -0.016 0.000 1.166 68 K HN 0.014 8.244 8.250 -0.034 0.000 0.512 69 A N -0.015 122.798 122.820 -0.010 0.000 2.486 69 A HA 0.181 4.490 4.320 -0.019 0.000 0.300 69 A C -1.348 176.249 177.584 0.022 0.000 1.048 69 A CA -0.810 51.228 52.037 0.003 0.000 0.696 69 A CB 2.655 21.671 19.000 0.027 0.000 1.278 69 A HN -0.205 7.944 8.150 -0.002 0.000 0.405 70 D N 0.838 121.257 120.400 0.031 0.000 2.234 70 D HA -0.099 4.556 4.640 0.024 0.000 0.205 70 D C 0.251 176.581 176.300 0.050 0.000 0.962 70 D CA 1.218 55.239 54.000 0.036 0.000 0.855 70 D CB 0.590 41.410 40.800 0.033 0.000 0.951 70 D HN 0.400 8.682 8.370 0.032 0.107 0.500 71 C N -2.182 117.165 119.300 0.079 0.000 3.318 71 C HA 0.366 4.859 4.460 0.055 0.000 0.322 71 C C -2.331 172.727 174.990 0.113 0.000 1.398 71 C CA -0.606 58.458 59.018 0.076 0.000 1.339 71 C CB 3.721 31.496 27.740 0.058 0.000 1.668 71 C HN -0.629 7.665 8.230 0.106 0.000 0.462 72 T N 2.148 116.757 114.554 0.091 0.000 3.143 72 T HA 0.333 4.974 4.350 0.178 -0.184 0.312 72 T C -1.741 173.028 174.700 0.115 0.000 0.986 72 T CA -0.015 62.160 62.100 0.126 0.000 1.024 72 T CB 1.688 70.622 68.868 0.110 0.000 1.030 72 T HN 0.148 8.425 8.240 0.063 0.000 0.448 73 I N 6.433 127.096 120.570 0.156 0.000 2.474 73 I HA 0.089 4.487 4.170 0.060 -0.192 0.287 73 I C -1.976 174.282 176.117 0.234 0.000 1.048 73 I CA -0.889 60.495 61.300 0.140 0.000 1.383 73 I CB 2.504 40.566 38.000 0.105 0.000 1.412 73 I HN 0.384 8.727 8.210 0.221 0.000 0.531 74 T N 9.617 124.266 114.554 0.159 0.000 2.794 74 T HA 0.421 5.081 4.350 0.256 -0.156 0.280 74 T C -1.337 173.466 174.700 0.172 0.000 0.987 74 T CA 0.082 62.294 62.100 0.187 0.000 0.993 74 T CB 1.270 70.206 68.868 0.113 0.000 0.939 74 T HN 0.242 8.536 8.240 0.091 0.000 0.449 75 M N 4.166 123.936 119.600 0.284 0.000 2.630 75 M HA 0.211 4.743 4.480 0.088 0.000 0.221 75 M C -1.515 174.912 176.300 0.211 0.000 2.115 75 M CA 0.406 55.809 55.300 0.171 0.000 1.630 75 M CB 3.355 35.953 32.600 -0.004 0.000 1.514 75 M HN -0.339 8.198 8.290 0.411 0.000 0.782 76 A N -4.112 118.889 122.820 0.303 0.000 2.549 76 A HA 0.110 4.648 4.320 0.152 -0.127 0.297 76 A C -1.523 176.205 177.584 0.239 0.000 0.983 76 A CA -0.243 51.914 52.037 0.200 0.000 0.654 76 A CB 1.363 20.436 19.000 0.121 0.000 1.319 76 A HN -0.563 7.895 8.150 0.514 0.000 0.428 77 D N 1.232 121.709 120.400 0.128 0.000 2.104 77 D HA -0.336 4.340 4.640 0.060 0.000 0.194 77 D C 1.554 177.914 176.300 0.099 0.000 0.994 77 D CA 4.010 58.068 54.000 0.096 0.000 0.830 77 D CB 0.432 41.291 40.800 0.099 0.000 0.959 77 D HN 0.254 8.682 8.370 0.097 0.000 0.452 78 S N -4.718 111.031 115.700 0.080 0.000 2.603 78 S HA -0.163 4.328 4.470 0.034 0.000 0.229 78 S C 0.530 175.148 174.600 0.029 0.000 0.972 78 S CA 1.257 59.485 58.200 0.047 0.000 0.935 78 S CB 0.078 63.303 63.200 0.042 0.000 0.769 78 S HN 0.138 8.501 8.310 0.087 0.000 0.536 79 D N -0.369 120.061 120.400 0.050 0.000 2.525 79 D HA 0.014 4.628 4.640 -0.044 0.000 0.248 79 D C 1.311 177.587 176.300 -0.041 0.000 1.000 79 D CA 2.029 56.020 54.000 -0.015 0.000 0.923 79 D CB 1.002 41.776 40.800 -0.044 0.000 1.101 79 D HN -0.566 7.646 8.370 0.109 0.224 0.493 80 F N 0.706 120.583 119.950 -0.123 0.000 2.031 80 F HA -0.460 3.934 4.527 -0.222 0.000 0.295 80 F C 1.878 177.523 175.800 -0.259 0.000 1.133 80 F CA 4.637 62.509 58.000 -0.213 0.000 1.188 80 F CB 0.194 39.056 39.000 -0.231 0.000 0.974 80 F HN 0.040 8.523 8.300 0.306 0.000 0.473 81 L N -0.892 120.328 121.223 -0.005 0.000 1.976 81 L HA -0.466 3.781 4.340 -0.155 0.000 0.223 81 L C 1.204 178.023 176.870 -0.085 0.000 1.081 81 L CA 3.614 58.404 54.840 -0.084 0.000 0.784 81 L CB -0.240 41.794 42.059 -0.040 0.000 0.896 81 L HN 0.056 8.323 8.230 0.062 0.000 0.438 82 A N -2.985 119.800 122.820 -0.059 0.000 2.131 82 A HA -0.326 3.958 4.320 -0.061 0.000 0.220 82 A C 2.107 179.635 177.584 -0.094 0.000 1.158 82 A CA 2.588 54.585 52.037 -0.067 0.000 0.665 82 A CB -1.113 17.855 19.000 -0.054 0.000 0.795 82 A HN -0.226 7.906 8.150 -0.031 0.000 0.460 83 L N -0.707 120.443 121.223 -0.123 0.000 1.961 83 L HA -0.347 3.910 4.340 -0.140 0.000 0.209 83 L C 1.712 178.507 176.870 -0.125 0.000 1.075 83 L CA 3.388 58.140 54.840 -0.147 0.000 0.749 83 L CB 0.422 42.355 42.059 -0.211 0.000 0.890 83 L HN -0.416 7.580 8.230 -0.122 0.161 0.433 84 M N -6.825 112.694 119.600 -0.134 0.000 2.394 84 M HA -0.083 4.456 4.480 -0.093 -0.114 0.264 84 M C 1.588 177.833 176.300 -0.092 0.000 1.073 84 M CA 1.989 57.222 55.300 -0.112 0.000 1.111 84 M CB -1.035 31.486 32.600 -0.131 0.000 1.401 84 M HN -0.764 7.429 8.290 -0.161 0.000 0.448 85 T N -1.436 113.063 114.554 -0.092 0.000 3.035 85 T HA -0.103 4.209 4.350 -0.063 0.000 0.268 85 T C 0.915 175.578 174.700 -0.061 0.000 1.109 85 T CA 3.149 65.207 62.100 -0.070 0.000 1.119 85 T CB 0.496 69.324 68.868 -0.066 0.000 0.900 85 T HN -0.050 8.126 8.240 -0.105 0.000 0.503 86 G N 0.948 109.707 108.800 -0.069 0.000 2.246 86 G HA2 -0.375 3.551 3.960 -0.057 0.000 0.273 86 G HA3 -0.375 3.541 3.960 -0.074 0.000 0.273 86 G C -0.079 174.786 174.900 -0.058 0.000 1.055 86 G CA 0.724 45.785 45.100 -0.065 0.000 0.851 86 G HN -0.375 7.644 8.290 -0.081 0.222 0.500 87 K N -0.840 119.525 120.400 -0.059 0.000 2.097 87 K HA -0.232 4.063 4.320 -0.041 0.000 0.205 87 K C 0.113 176.683 176.600 -0.051 0.000 1.050 87 K CA 1.674 57.932 56.287 -0.048 0.000 0.938 87 K CB 0.842 33.316 32.500 -0.042 0.000 0.718 87 K HN 0.021 8.119 8.250 -0.066 0.112 0.442 88 M N -3.450 116.111 119.600 -0.066 0.000 2.732 88 M HA 0.042 4.480 4.480 -0.069 0.000 0.272 88 M C -2.394 173.843 176.300 -0.105 0.000 1.203 88 M CA -0.816 54.438 55.300 -0.076 0.000 0.841 88 M CB 3.632 36.188 32.600 -0.072 0.000 1.685 88 M HN -0.541 7.705 8.290 -0.074 0.000 0.492 89 N N 2.594 121.218 118.700 -0.126 0.000 2.211 89 N HA -0.091 4.564 4.740 -0.143 0.000 0.283 89 N C -1.946 173.440 175.510 -0.207 0.000 1.393 89 N CA -0.160 52.788 53.050 -0.169 0.000 0.954 89 N CB -0.578 37.781 38.487 -0.215 0.000 1.349 89 N HN 0.050 8.364 8.380 -0.110 0.000 0.491 90 P HA 0.016 4.426 4.420 -0.160 -0.086 0.292 90 P C -1.490 175.692 177.300 -0.196 0.000 1.326 90 P CA -0.481 62.514 63.100 -0.175 0.000 0.787 90 P CB 0.603 32.206 31.700 -0.162 0.000 0.903 91 Q N 1.847 121.534 119.800 -0.189 0.000 4.170 91 Q HA 0.118 4.382 4.340 -0.127 0.000 0.163 91 Q C -1.325 174.644 176.000 -0.052 0.000 0.857 91 Q CA -0.619 55.094 55.803 -0.150 0.000 0.779 91 Q CB -0.101 28.487 28.738 -0.250 0.000 1.531 91 Q HN -0.369 7.902 8.270 -0.169 -0.102 0.448 92 S N 2.348 118.021 115.700 -0.045 0.000 2.400 92 S HA -0.338 4.150 4.470 0.030 0.000 0.232 92 S C 1.119 175.752 174.600 0.054 0.000 1.025 92 S CA 2.575 60.781 58.200 0.011 0.000 0.993 92 S CB 0.271 63.470 63.200 -0.002 0.000 0.808 92 S HN 0.364 9.003 8.310 -0.095 -0.386 0.478 93 A N 0.497 123.341 122.820 0.041 0.000 1.873 93 A HA -0.296 4.049 4.320 0.041 0.000 0.211 93 A C 0.707 178.385 177.584 0.158 0.000 1.218 93 A CA 2.232 54.307 52.037 0.063 0.000 0.659 93 A CB -0.826 18.191 19.000 0.028 0.000 0.853 93 A HN 0.173 8.321 8.150 -0.004 0.000 0.466 94 F N -1.840 118.096 119.950 -0.022 0.000 1.790 94 F HA -0.505 4.024 4.527 0.003 0.000 0.114 94 F C 0.645 176.444 175.800 -0.001 0.000 0.404 94 F CA 1.979 59.989 58.000 0.017 0.000 0.565 94 F CB -0.707 38.331 39.000 0.063 0.000 0.705 94 F HN -0.200 8.239 8.300 0.231 0.000 0.657 95 F N -0.193 119.587 119.950 -0.283 0.000 2.780 95 F HA -0.087 4.292 4.527 -0.246 0.000 0.299 95 F C 1.356 177.119 175.800 -0.061 0.000 1.146 95 F CA 1.226 59.066 58.000 -0.267 0.000 1.428 95 F CB 0.131 38.872 39.000 -0.431 0.000 1.115 95 F HN 0.162 8.368 8.300 -0.156 0.000 0.583 96 Q N -1.443 118.463 119.800 0.177 0.000 2.119 96 Q HA -0.185 4.232 4.340 0.128 0.000 0.201 96 Q C 1.500 177.531 176.000 0.052 0.000 0.972 96 Q CA 1.302 57.179 55.803 0.123 0.000 0.847 96 Q CB 0.906 29.720 28.738 0.128 0.000 0.903 96 Q HN -0.568 7.783 8.270 0.235 0.060 0.433 97 G N -1.237 107.572 108.800 0.014 0.000 2.289 97 G HA2 -0.297 3.635 3.960 -0.047 0.000 0.280 97 G HA3 -0.297 3.633 3.960 -0.050 0.000 0.280 97 G C -0.147 174.755 174.900 0.003 0.000 1.089 97 G CA 0.378 45.462 45.100 -0.025 0.000 0.939 97 G HN 0.066 8.377 8.290 0.036 0.000 0.499 98 K N -0.814 119.599 120.400 0.022 0.000 2.519 98 K HA -0.274 4.064 4.320 0.030 0.000 0.196 98 K C 0.056 176.667 176.600 0.018 0.000 1.041 98 K CA 0.418 56.721 56.287 0.027 0.000 0.954 98 K CB 0.259 32.782 32.500 0.038 0.000 0.774 98 K HN -0.505 7.765 8.250 0.034 0.000 0.480 99 L N -3.538 117.687 121.223 0.002 0.000 3.660 99 L HA -0.329 4.003 4.340 -0.014 0.000 0.440 99 L C -1.597 175.277 176.870 0.007 0.000 1.262 99 L CA 0.173 55.012 54.840 -0.002 0.000 0.837 99 L CB -0.491 41.568 42.059 -0.002 0.000 1.689 99 L HN -0.285 7.874 8.230 -0.006 0.068 0.890 100 K N -2.732 117.672 120.400 0.007 0.000 2.436 100 K HA -0.131 4.208 4.320 0.031 0.000 0.282 100 K C -0.518 176.081 176.600 -0.002 0.000 1.044 100 K CA -0.362 55.931 56.287 0.011 0.000 1.028 100 K CB 0.105 32.605 32.500 -0.001 0.000 0.919 100 K HN -0.361 7.890 8.250 0.002 0.000 0.474 101 I N 5.652 126.228 120.570 0.010 0.000 3.138 101 I HA 0.005 4.172 4.170 -0.005 0.000 0.288 101 I C -0.717 175.386 176.117 -0.022 0.000 1.148 101 I CA -0.934 60.366 61.300 0.001 0.000 1.315 101 I CB 1.289 39.301 38.000 0.020 0.000 1.426 101 I HN 0.422 8.650 8.210 0.029 0.000 0.615 102 T N 1.245 115.780 114.554 -0.032 0.000 3.041 102 T HA 0.170 4.452 4.350 -0.114 0.000 0.321 102 T C -0.613 174.063 174.700 -0.041 0.000 1.184 102 T CA -0.967 61.093 62.100 -0.067 0.000 1.050 102 T CB 2.065 70.893 68.868 -0.068 0.000 1.159 102 T HN -0.171 8.060 8.240 -0.016 0.000 0.469 103 G N 0.473 109.244 108.800 -0.048 0.000 2.683 103 G HA2 -0.195 3.806 3.960 0.068 0.000 0.213 103 G HA3 -0.195 3.783 3.960 0.030 0.000 0.213 103 G C -0.536 174.371 174.900 0.012 0.000 1.142 103 G CA 0.396 45.506 45.100 0.017 0.000 0.793 103 G HN 0.390 8.607 8.290 -0.122 0.000 0.534 104 N N -2.900 115.790 118.700 -0.017 0.000 3.467 104 N HA -0.029 4.704 4.740 -0.012 0.000 0.280 104 N C -1.377 174.111 175.510 -0.036 0.000 1.352 104 N CA -0.523 52.518 53.050 -0.015 0.000 0.801 104 N CB 0.309 38.798 38.487 0.004 0.000 1.627 104 N HN -0.495 7.815 8.380 -0.047 0.042 0.397 105 M N 1.172 120.754 119.600 -0.030 0.000 1.715 105 M HA 0.008 4.459 4.480 -0.048 0.000 0.170 105 M C 1.431 177.702 176.300 -0.048 0.000 1.261 105 M CA 1.905 57.181 55.300 -0.039 0.000 0.770 105 M CB 0.731 33.314 32.600 -0.028 0.000 1.112 105 M HN 0.144 8.423 8.290 -0.020 0.000 0.385 106 G N -3.418 105.350 108.800 -0.054 0.000 3.909 106 G HA2 -0.423 3.698 3.960 -0.064 0.000 0.218 106 G HA3 -0.423 3.497 3.960 -0.066 0.000 0.218 106 G C 0.402 175.245 174.900 -0.095 0.000 1.404 106 G CA 1.523 46.581 45.100 -0.069 0.000 0.905 106 G HN 0.222 8.483 8.290 -0.048 0.000 0.589 107 L N -0.120 121.038 121.223 -0.108 0.000 2.450 107 L HA -0.169 4.095 4.340 -0.128 0.000 0.225 107 L C 0.522 177.317 176.870 -0.125 0.000 1.145 107 L CA 2.103 56.860 54.840 -0.138 0.000 0.801 107 L CB -0.836 41.088 42.059 -0.225 0.000 0.924 107 L HN -0.464 7.634 8.230 -0.097 0.074 0.447 108 A N 0.572 123.331 122.820 -0.103 0.000 1.823 108 A HA -0.118 4.139 4.320 -0.105 0.000 0.214 108 A C 0.274 177.804 177.584 -0.089 0.000 1.225 108 A CA 2.239 54.221 52.037 -0.092 0.000 0.604 108 A CB 0.286 19.245 19.000 -0.068 0.000 0.878 108 A HN -0.203 7.807 8.150 -0.091 0.085 0.450 109 M N -5.851 113.704 119.600 -0.075 0.000 5.002 109 M HA 0.174 4.607 4.480 -0.079 0.000 0.592 109 M C -1.145 175.119 176.300 -0.059 0.000 2.251 109 M CA -0.491 54.767 55.300 -0.069 0.000 0.437 109 M CB -0.775 31.788 32.600 -0.062 0.000 1.452 109 M HN -0.844 7.407 8.290 -0.066 0.000 0.641 110 K N 2.237 122.595 120.400 -0.070 0.000 2.504 110 K HA -0.194 4.100 4.320 -0.044 0.000 0.195 110 K C -0.939 175.630 176.600 -0.052 0.000 1.036 110 K CA 0.944 57.195 56.287 -0.060 0.000 0.984 110 K CB 0.175 32.632 32.500 -0.071 0.000 0.788 110 K HN -0.076 8.123 8.250 -0.086 0.000 0.488 111 L N -9.590 111.600 121.223 -0.055 0.000 2.925 111 L HA 0.266 4.598 4.340 -0.014 0.000 0.280 111 L C -1.660 175.196 176.870 -0.024 0.000 0.981 111 L CA -0.539 54.284 54.840 -0.028 0.000 1.040 111 L CB 0.327 42.379 42.059 -0.012 0.000 1.614 111 L HN -0.923 7.200 8.230 -0.065 0.068 0.353 112 Q N -3.291 116.511 119.800 0.004 0.000 2.431 112 Q HA 0.017 4.349 4.340 -0.013 0.000 0.244 112 Q C 1.551 177.575 176.000 0.041 0.000 0.880 112 Q CA 1.124 56.931 55.803 0.007 0.000 0.954 112 Q CB 1.067 29.807 28.738 0.004 0.000 1.105 112 Q HN 0.299 8.583 8.270 0.024 0.000 0.558 113 N N 1.106 119.862 118.700 0.094 0.000 2.520 113 N HA -0.198 4.612 4.740 0.117 0.000 0.185 113 N C 0.898 176.578 175.510 0.285 0.000 1.068 113 N CA 1.731 54.884 53.050 0.171 0.000 0.911 113 N CB -0.738 37.875 38.487 0.211 0.000 0.961 113 N HN 0.194 8.627 8.380 0.088 0.000 0.446 114 L N -3.396 117.934 121.223 0.177 0.000 2.622 114 L HA -0.144 4.404 4.340 0.346 0.000 0.233 114 L C -0.568 176.357 176.870 0.092 0.000 1.156 114 L CA 0.672 55.570 54.840 0.098 0.000 0.866 114 L CB 0.018 41.934 42.059 -0.240 0.000 0.980 114 L HN -0.389 7.826 8.230 0.063 0.053 0.448 115 Q N -6.662 113.169 119.800 0.051 0.000 2.303 115 Q HA 0.130 4.455 4.340 -0.025 0.000 0.303 115 Q C -0.997 174.993 176.000 -0.018 0.000 0.831 115 Q CA -2.300 53.496 55.803 -0.012 0.000 1.066 115 Q CB 0.201 28.909 28.738 -0.050 0.000 1.354 115 Q HN -0.231 7.887 8.270 0.062 0.190 0.394 116 L N -2.311 118.917 121.223 0.009 0.000 0.628 116 L HA -0.449 3.905 4.340 0.023 0.000 0.357 116 L C -0.588 176.286 176.870 0.006 0.000 1.003 116 L CA 0.728 55.571 54.840 0.004 0.000 1.222 116 L CB -0.193 41.850 42.059 -0.026 0.000 0.017 116 L HN -0.260 7.994 8.230 0.039 0.000 0.108 117 Q N 1.146 120.951 119.800 0.008 0.000 2.313 117 Q HA 0.133 4.477 4.340 0.008 0.000 0.266 117 Q C -1.447 174.547 176.000 -0.009 0.000 0.989 117 Q CA -0.757 55.049 55.803 0.004 0.000 0.890 117 Q CB 0.394 29.136 28.738 0.007 0.000 1.200 117 Q HN 0.144 8.419 8.270 0.008 0.000 0.396 118 P HA 0.117 4.522 4.420 -0.024 0.000 0.277 118 P C -0.531 176.760 177.300 -0.015 0.000 1.271 118 P CA -0.874 62.215 63.100 -0.019 0.000 0.795 118 P CB 1.005 32.692 31.700 -0.022 0.000 1.101 119 G N -0.338 108.452 108.800 -0.017 0.000 3.317 119 G HA2 -0.063 3.890 3.960 -0.013 0.000 0.308 119 G HA3 -0.063 3.891 3.960 -0.011 0.000 0.308 119 G C -1.559 173.332 174.900 -0.015 0.000 1.535 119 G CA 0.303 45.395 45.100 -0.014 0.000 0.788 119 G HN -0.022 8.256 8.290 -0.021 0.000 0.478 120 N N 1.854 120.545 118.700 -0.015 0.000 2.666 120 N HA -0.035 4.697 4.740 -0.014 0.000 0.260 120 N C -1.661 173.841 175.510 -0.014 0.000 1.077 120 N CA 0.268 53.309 53.050 -0.015 0.000 1.026 120 N CB 2.214 40.689 38.487 -0.020 0.000 1.653 120 N HN -0.156 8.216 8.380 -0.014 0.000 0.533 121 A N 3.949 126.762 122.820 -0.012 0.000 2.437 121 A HA 0.094 4.408 4.320 -0.011 0.000 0.303 121 A C -0.574 177.003 177.584 -0.013 0.000 1.324 121 A CA -0.345 51.685 52.037 -0.011 0.000 0.983 121 A CB 0.179 19.174 19.000 -0.009 0.000 1.142 121 A HN 0.541 8.684 8.150 -0.012 0.000 0.541 122 K N 6.327 126.719 120.400 -0.014 0.000 2.220 122 K HA -0.084 4.288 4.320 -0.017 -0.063 0.283 122 K C -0.075 176.516 176.600 -0.014 0.000 1.098 122 K CA 0.022 56.300 56.287 -0.016 0.000 0.928 122 K CB -0.448 32.040 32.500 -0.019 0.000 1.214 122 K HN 0.333 8.575 8.250 -0.014 0.000 0.442 123 L N 0.000 121.215 121.223 -0.013 0.000 2.949 123 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 123 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 123 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 123 L HN 0.000 8.222 8.230 -0.013 0.000 0.502