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 1ap7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSMLLEEVCV GDRLSGAAAR GDVQEVRRLL HRELVHPDAL NRFGKTALQV DATA SEQUENCE MMFGSPAVAL ELLKQGASPN VQDASGTSPV HDAARTGFLD TLKVLVEHGA DATA SEQUENCE DVNALDSTGS LPIHLAIREG HSSVVSFLAP ESDLHHRDAS GLTPLELARQ DATA SEQUENCE RGAQNLMDIL QGHMMIPM 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 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 2 S N -0.258 115.442 115.700 0.000 0.000 2.501 2 S HA 0.211 4.681 4.470 0.001 0.000 0.301 2 S C -0.018 174.583 174.600 0.001 0.000 1.096 2 S CA -0.421 57.779 58.200 0.001 0.000 1.063 2 S CB 1.070 64.271 63.200 0.001 0.000 1.042 2 S HN 0.005 8.315 8.310 0.000 0.000 0.494 3 M N 2.607 122.207 119.600 0.001 0.000 3.355 3 M HA -0.220 4.260 4.480 0.002 0.000 0.169 3 M C -0.842 175.458 176.300 -0.001 0.000 1.360 3 M CA 0.722 56.023 55.300 0.001 0.000 0.874 3 M CB -0.992 31.610 32.600 0.002 0.000 1.274 3 M HN 0.442 8.733 8.290 0.002 0.000 0.621 4 L N -2.375 118.847 121.223 -0.002 0.000 2.701 4 L HA 0.278 4.616 4.340 -0.003 0.000 0.238 4 L C -0.564 176.303 176.870 -0.006 0.000 1.106 4 L CA 0.283 55.121 54.840 -0.004 0.000 0.898 4 L CB 0.470 42.527 42.059 -0.004 0.000 1.188 4 L HN -0.180 8.049 8.230 -0.002 0.000 0.508 5 L N 1.701 122.921 121.223 -0.005 0.000 2.318 5 L HA 0.330 4.664 4.340 -0.011 0.000 0.277 5 L C -0.822 176.043 176.870 -0.008 0.000 1.008 5 L CA -0.051 54.784 54.840 -0.009 0.000 0.846 5 L CB -0.439 41.614 42.059 -0.009 0.000 1.220 5 L HN -0.512 7.716 8.230 -0.004 0.000 0.423 6 E N 4.136 124.330 120.200 -0.010 0.000 2.191 6 E HA 0.181 4.528 4.350 -0.005 0.000 0.263 6 E C -1.048 175.543 176.600 -0.016 0.000 0.881 6 E CA 0.193 56.587 56.400 -0.009 0.000 0.757 6 E CB 1.473 31.170 29.700 -0.005 0.000 1.147 6 E HN 0.362 8.714 8.360 -0.013 0.000 0.414 7 E N 7.541 127.731 120.200 -0.016 0.000 3.858 7 E HA 0.148 4.478 4.350 -0.034 0.000 0.208 7 E C -1.118 175.473 176.600 -0.016 0.000 1.041 7 E CA -0.075 56.309 56.400 -0.027 0.000 1.368 7 E CB 0.260 29.935 29.700 -0.041 0.000 1.176 7 E HN 0.475 8.829 8.360 -0.010 0.000 0.448 8 V N 1.030 120.941 119.914 -0.006 0.000 3.455 8 V HA 0.390 4.513 4.120 0.006 0.000 0.250 8 V C 0.142 176.239 176.094 0.005 0.000 1.230 8 V CA 0.283 62.586 62.300 0.005 0.000 1.105 8 V CB 0.979 32.811 31.823 0.015 0.000 0.850 8 V HN -0.052 8.134 8.190 -0.006 0.000 0.461 9 C N -0.553 118.747 119.300 0.000 0.000 2.392 9 C HA -0.274 4.188 4.460 0.005 0.000 0.276 9 C C 0.836 175.827 174.990 0.002 0.000 1.212 9 C CA 2.945 61.963 59.018 0.001 0.000 1.791 9 C CB -1.110 26.628 27.740 -0.004 0.000 2.063 9 C HN 0.061 8.289 8.230 -0.004 0.000 0.481 10 V N -4.938 114.975 119.914 -0.002 0.000 3.354 10 V HA -0.083 4.041 4.120 0.006 0.000 0.258 10 V C 1.496 177.599 176.094 0.015 0.000 1.159 10 V CA 1.723 64.025 62.300 0.004 0.000 1.125 10 V CB -0.101 31.719 31.823 -0.004 0.000 0.774 10 V HN -0.188 7.978 8.190 -0.009 0.019 0.464 11 G N 0.794 109.602 108.800 0.013 0.000 2.771 11 G HA2 -0.375 3.543 3.960 0.024 0.000 0.214 11 G HA3 -0.375 3.816 3.960 0.019 -0.220 0.214 11 G C 0.528 175.440 174.900 0.020 0.000 1.331 11 G CA 2.540 47.651 45.100 0.019 0.000 0.812 11 G HN 0.171 8.269 8.290 0.007 0.196 0.628 12 D N 0.274 120.688 120.400 0.023 0.000 2.228 12 D HA -0.349 4.308 4.640 0.028 0.000 0.203 12 D C 2.127 178.438 176.300 0.017 0.000 0.988 12 D CA 2.255 56.270 54.000 0.025 0.000 0.864 12 D CB -0.963 39.854 40.800 0.029 0.000 0.928 12 D HN -0.491 7.894 8.370 0.025 0.000 0.469 13 R N 0.167 120.676 120.500 0.014 0.000 2.223 13 R HA -0.398 3.948 4.340 0.010 0.000 0.229 13 R C 2.000 178.304 176.300 0.007 0.000 1.105 13 R CA 3.101 59.207 56.100 0.011 0.000 0.880 13 R CB -0.236 30.070 30.300 0.010 0.000 0.853 13 R HN -0.448 7.800 8.270 0.015 0.031 0.429 14 L N -3.691 117.535 121.223 0.006 0.000 2.291 14 L HA -0.138 4.198 4.340 -0.008 0.000 0.214 14 L C 1.437 178.303 176.870 -0.007 0.000 1.120 14 L CA 2.598 57.435 54.840 -0.004 0.000 0.799 14 L CB -0.185 41.869 42.059 -0.008 0.000 0.925 14 L HN -0.684 7.552 8.230 0.011 0.000 0.446 15 S N 0.991 116.693 115.700 0.002 0.000 2.355 15 S HA -0.320 4.149 4.470 -0.002 0.000 0.222 15 S C 2.251 176.856 174.600 0.008 0.000 1.031 15 S CA 3.759 61.962 58.200 0.006 0.000 0.993 15 S CB -0.120 63.090 63.200 0.016 0.000 0.859 15 S HN -0.352 7.852 8.310 0.008 0.111 0.453 16 G N -0.877 107.930 108.800 0.012 0.000 2.448 16 G HA2 -0.179 3.792 3.960 0.019 0.000 0.218 16 G HA3 -0.179 3.790 3.960 0.016 0.000 0.218 16 G C 0.524 175.426 174.900 0.004 0.000 1.135 16 G CA 1.244 46.352 45.100 0.013 0.000 0.784 16 G HN 0.701 8.858 8.290 0.013 0.141 0.543 17 A N 1.701 124.520 122.820 -0.002 0.000 1.840 17 A HA -0.155 4.162 4.320 -0.005 0.000 0.214 17 A C 1.658 179.230 177.584 -0.020 0.000 1.198 17 A CA 2.672 54.704 52.037 -0.009 0.000 0.608 17 A CB -0.595 18.399 19.000 -0.009 0.000 0.839 17 A HN -0.543 7.498 8.150 -0.001 0.108 0.443 18 A N -2.145 120.658 122.820 -0.028 0.000 1.933 18 A HA -0.334 3.952 4.320 -0.056 0.000 0.218 18 A C 1.925 179.480 177.584 -0.048 0.000 1.175 18 A CA 2.699 54.707 52.037 -0.048 0.000 0.628 18 A CB -0.424 18.540 19.000 -0.060 0.000 0.814 18 A HN -0.147 7.989 8.150 -0.024 0.000 0.444 19 A N -2.607 120.199 122.820 -0.024 0.000 1.968 19 A HA -0.179 4.130 4.320 -0.015 0.002 0.217 19 A C 1.177 178.752 177.584 -0.017 0.000 1.169 19 A CA 2.081 54.112 52.037 -0.011 0.000 0.638 19 A CB -0.130 18.880 19.000 0.016 0.000 0.812 19 A HN -0.504 7.623 8.150 -0.015 0.014 0.446 20 R N -2.555 117.937 120.500 -0.013 0.000 2.316 20 R HA -0.170 4.170 4.340 0.001 0.000 0.202 20 R C 0.609 176.896 176.300 -0.022 0.000 1.029 20 R CA 0.087 56.182 56.100 -0.008 0.000 1.018 20 R CB -0.211 30.088 30.300 -0.001 0.000 0.888 20 R HN -0.609 7.558 8.270 -0.011 0.097 0.471 21 G N 0.867 109.641 108.800 -0.043 0.000 2.587 21 G HA2 -0.419 3.493 3.960 -0.080 0.000 0.274 21 G HA3 -0.419 3.503 3.960 -0.063 0.000 0.274 21 G C -1.137 173.741 174.900 -0.035 0.000 1.046 21 G CA 0.071 45.136 45.100 -0.058 0.000 1.308 21 G HN -0.615 7.459 8.290 -0.046 0.189 0.529 22 D N 2.453 122.833 120.400 -0.033 0.000 2.364 22 D HA 0.164 4.795 4.640 -0.016 0.000 0.251 22 D C -0.755 175.532 176.300 -0.021 0.000 1.282 22 D CA -0.819 53.169 54.000 -0.020 0.000 0.927 22 D CB 1.593 42.386 40.800 -0.012 0.000 1.267 22 D HN -0.455 7.890 8.370 -0.042 0.000 0.531 23 V N 5.497 125.399 119.914 -0.021 0.000 2.660 23 V HA -0.414 3.691 4.120 -0.026 0.000 0.257 23 V C 0.799 176.893 176.094 -0.001 0.000 1.088 23 V CA 2.155 64.445 62.300 -0.016 0.000 1.106 23 V CB 0.247 32.062 31.823 -0.013 0.000 0.686 23 V HN 0.320 8.497 8.190 -0.022 0.000 0.481 24 Q N -1.472 118.329 119.800 0.001 0.000 2.049 24 Q HA -0.308 4.041 4.340 0.015 0.000 0.198 24 Q C 2.218 178.225 176.000 0.013 0.000 0.971 24 Q CA 3.496 59.305 55.803 0.009 0.000 0.833 24 Q CB -0.447 28.295 28.738 0.006 0.000 0.896 24 Q HN -0.233 8.078 8.270 -0.003 -0.043 0.434 25 E N -0.168 120.035 120.200 0.004 0.000 2.046 25 E HA -0.183 4.172 4.350 0.009 0.000 0.190 25 E C 2.598 179.198 176.600 -0.001 0.000 0.982 25 E CA 2.257 58.658 56.400 0.003 0.000 0.800 25 E CB -0.596 29.102 29.700 -0.002 0.000 0.756 25 E HN -0.496 7.945 8.360 -0.001 -0.082 0.449 26 V N -0.545 119.361 119.914 -0.014 0.000 2.568 26 V HA -0.400 3.698 4.120 -0.036 0.000 0.253 26 V C 2.299 178.377 176.094 -0.027 0.000 1.072 26 V CA 3.591 65.873 62.300 -0.031 0.000 1.084 26 V CB -0.825 30.970 31.823 -0.047 0.000 0.676 26 V HN 0.176 8.357 8.190 -0.016 0.000 0.469 27 R N -0.564 119.944 120.500 0.014 0.000 2.056 27 R HA -0.251 4.129 4.340 0.067 0.000 0.227 27 R C 2.561 178.945 176.300 0.139 0.000 1.149 27 R CA 3.630 59.783 56.100 0.088 0.000 0.937 27 R CB -0.119 30.246 30.300 0.108 0.000 0.835 27 R HN -0.551 7.608 8.270 0.014 0.120 0.430 28 R N -1.419 119.139 120.500 0.097 0.000 2.189 28 R HA -0.222 4.209 4.340 0.150 0.000 0.223 28 R C 2.655 178.991 176.300 0.060 0.000 1.092 28 R CA 2.910 59.067 56.100 0.094 0.000 0.989 28 R CB -0.528 29.803 30.300 0.052 0.000 0.876 28 R HN -0.514 7.795 8.270 0.065 0.000 0.457 29 L N 0.076 121.312 121.223 0.023 0.000 1.944 29 L HA -0.486 3.860 4.340 0.009 0.000 0.218 29 L C 1.397 178.260 176.870 -0.013 0.000 1.075 29 L CA 3.742 58.582 54.840 0.000 0.000 0.767 29 L CB 0.010 42.059 42.059 -0.017 0.000 0.890 29 L HN 0.450 8.555 8.230 0.019 0.136 0.434 30 L N -4.851 116.333 121.223 -0.066 0.000 2.072 30 L HA -0.390 3.912 4.340 -0.064 0.000 0.205 30 L C 3.033 179.851 176.870 -0.086 0.000 1.079 30 L CA 2.834 57.607 54.840 -0.110 0.000 0.752 30 L CB -0.262 41.672 42.059 -0.209 0.000 0.906 30 L HN -0.847 7.332 8.230 -0.086 0.000 0.436 31 H N -2.680 116.385 119.070 -0.009 0.000 2.521 31 H HA -0.145 4.407 4.556 -0.008 0.000 0.286 31 H C 0.906 176.232 175.328 -0.003 0.000 1.034 31 H CA 3.073 59.117 56.048 -0.007 0.000 1.278 31 H CB 0.130 29.887 29.762 -0.008 0.000 1.386 31 H HN -0.417 7.809 8.280 -0.090 0.000 0.567 32 R N -2.835 117.728 120.500 0.105 0.000 3.609 32 R HA 0.081 4.458 4.340 0.061 0.000 0.149 32 R C 0.985 177.308 176.300 0.038 0.000 0.948 32 R CA 0.070 56.208 56.100 0.063 0.000 1.014 32 R CB 1.363 31.695 30.300 0.053 0.000 1.404 32 R HN -0.055 8.030 8.270 0.082 0.234 0.493 33 E N -0.039 120.178 120.200 0.029 0.000 2.396 33 E HA -0.163 4.199 4.350 0.019 0.000 0.200 33 E C 0.600 177.213 176.600 0.021 0.000 1.023 33 E CA 0.830 57.242 56.400 0.020 0.000 0.857 33 E CB -0.397 29.312 29.700 0.015 0.000 0.775 33 E HN -0.404 7.933 8.360 0.032 0.042 0.525 34 L N -3.713 117.521 121.223 0.018 0.000 3.970 34 L HA -0.420 4.086 4.340 -0.001 -0.166 0.425 34 L C -0.577 176.317 176.870 0.039 0.000 1.162 34 L CA 0.243 55.095 54.840 0.020 0.000 0.968 34 L CB -1.936 40.143 42.059 0.033 0.000 1.896 34 L HN -0.053 8.116 8.230 0.018 0.071 1.006 35 V N -1.723 118.207 119.914 0.026 0.000 2.975 35 V HA -0.331 3.825 4.120 0.060 0.000 0.300 35 V C -0.745 175.398 176.094 0.081 0.000 1.186 35 V CA 1.299 63.627 62.300 0.047 0.000 1.311 35 V CB 0.670 32.504 31.823 0.017 0.000 0.917 35 V HN -1.051 7.097 8.190 0.010 0.048 0.512 36 H N 7.356 126.408 119.070 -0.030 0.000 2.582 36 H HA 0.190 4.725 4.556 -0.036 0.000 0.345 36 H C -0.305 175.000 175.328 -0.039 0.000 1.104 36 H CA -1.035 54.993 56.048 -0.033 0.000 1.390 36 H CB 1.232 30.978 29.762 -0.026 0.000 1.461 36 H HN 0.106 8.496 8.280 0.184 0.000 0.551 37 P HA -0.086 4.282 4.420 -0.086 0.000 0.225 37 P C -0.456 176.813 177.300 -0.052 0.000 1.156 37 P CA 1.777 64.809 63.100 -0.114 0.000 0.787 37 P CB 0.500 32.094 31.700 -0.176 0.000 0.802 38 D N -2.079 118.319 120.400 -0.002 0.000 2.340 38 D HA -0.032 4.609 4.640 0.001 0.000 0.220 38 D C 0.015 176.347 176.300 0.053 0.000 1.039 38 D CA -0.895 53.129 54.000 0.040 0.000 0.866 38 D CB -0.935 39.920 40.800 0.091 0.000 0.913 38 D HN -0.353 7.977 8.370 -0.007 0.036 0.523 39 A N -0.360 122.498 122.820 0.063 0.000 2.583 39 A HA -0.230 4.120 4.320 0.050 0.000 0.249 39 A C -1.447 176.149 177.584 0.021 0.000 1.035 39 A CA 1.190 53.254 52.037 0.045 0.000 0.777 39 A CB 0.378 19.401 19.000 0.038 0.000 0.942 39 A HN -0.772 7.228 8.150 0.069 0.191 0.516 40 L N 2.704 123.937 121.223 0.017 0.000 2.362 40 L HA 0.913 5.549 4.340 0.003 -0.294 0.275 40 L C 0.683 177.567 176.870 0.023 0.000 0.998 40 L CA -2.072 52.773 54.840 0.009 0.000 0.820 40 L CB 2.690 44.745 42.059 -0.006 0.000 1.270 40 L HN 0.280 8.521 8.230 0.019 0.000 0.415 41 N N 4.631 123.353 118.700 0.036 0.000 2.255 41 N HA -0.090 4.754 4.740 0.047 -0.076 0.253 41 N C 0.920 176.480 175.510 0.083 0.000 1.313 41 N CA -0.608 52.478 53.050 0.060 0.000 0.912 41 N CB 0.569 39.105 38.487 0.081 0.000 1.145 41 N HN -0.319 8.079 8.380 0.030 0.000 0.511 42 R N -1.026 119.529 120.500 0.092 0.000 2.119 42 R HA -0.321 4.063 4.340 0.074 0.000 0.246 42 R C 1.463 177.872 176.300 0.181 0.000 1.146 42 R CA 2.470 58.630 56.100 0.100 0.000 0.962 42 R CB -0.453 29.890 30.300 0.072 0.000 0.863 42 R HN 0.266 8.583 8.270 0.078 0.000 0.442 43 F N -2.869 117.085 119.950 0.006 0.000 2.022 43 F HA -0.076 4.454 4.527 0.006 0.000 0.293 43 F C -0.063 175.741 175.800 0.007 0.000 1.142 43 F CA 1.349 59.353 58.000 0.007 0.000 1.177 43 F CB 0.363 39.368 39.000 0.009 0.000 0.982 43 F HN -0.216 8.248 8.300 0.284 0.007 0.473 44 G N -2.000 106.789 108.800 -0.017 0.000 2.519 44 G HA2 -0.191 3.736 3.960 -0.055 0.000 0.229 44 G HA3 -0.191 3.645 3.960 -0.207 0.000 0.229 44 G C -2.027 172.737 174.900 -0.226 0.000 1.333 44 G CA -0.520 44.488 45.100 -0.153 0.000 0.939 44 G HN -0.768 7.733 8.290 0.077 -0.165 0.501 45 K N -0.231 120.093 120.400 -0.127 0.000 2.267 45 K HA 0.521 4.868 4.320 -0.138 -0.110 0.246 45 K C -0.551 176.027 176.600 -0.036 0.000 0.954 45 K CA -2.257 53.971 56.287 -0.097 0.000 0.824 45 K CB 3.066 35.533 32.500 -0.055 0.000 1.167 45 K HN 0.119 8.731 8.250 -0.048 -0.391 0.431 46 T N -1.318 113.219 114.554 -0.029 0.000 2.874 46 T HA 0.381 4.905 4.350 -0.013 -0.182 0.281 46 T C 1.330 176.028 174.700 -0.003 0.000 0.994 46 T CA -1.720 60.371 62.100 -0.015 0.000 1.015 46 T CB 2.206 71.063 68.868 -0.019 0.000 1.028 46 T HN -0.229 7.989 8.240 -0.037 0.000 0.523 47 A N 3.126 125.939 122.820 -0.011 0.000 1.892 47 A HA -0.326 3.991 4.320 -0.004 0.000 0.218 47 A C 1.939 179.516 177.584 -0.011 0.000 1.188 47 A CA 3.850 55.878 52.037 -0.015 0.000 0.631 47 A CB -0.708 18.271 19.000 -0.035 0.000 0.822 47 A HN 0.727 8.867 8.150 -0.016 0.000 0.447 48 L N -2.512 118.699 121.223 -0.020 0.000 2.191 48 L HA -0.322 3.986 4.340 -0.054 0.000 0.212 48 L C 1.730 178.654 176.870 0.090 0.000 1.103 48 L CA 2.639 57.476 54.840 -0.005 0.000 0.769 48 L CB -0.272 41.774 42.059 -0.022 0.000 0.908 48 L HN -0.297 7.915 8.230 -0.030 0.000 0.438 49 Q N -3.767 116.072 119.800 0.065 0.000 2.230 49 Q HA -0.240 4.168 4.340 0.112 0.000 0.202 49 Q C 1.204 177.261 176.000 0.095 0.000 0.963 49 Q CA 2.620 58.471 55.803 0.081 0.000 0.866 49 Q CB 0.458 29.215 28.738 0.032 0.000 0.931 49 Q HN -0.572 7.565 8.270 0.031 0.151 0.452 50 V N -6.928 113.031 119.914 0.076 0.000 3.263 50 V HA 0.141 4.311 4.120 0.084 0.000 0.248 50 V C 0.377 176.521 176.094 0.084 0.000 1.145 50 V CA -1.178 61.167 62.300 0.075 0.000 1.107 50 V CB 0.469 32.324 31.823 0.053 0.000 0.797 50 V HN -0.660 7.424 8.190 0.054 0.138 0.467 51 M N 1.239 120.885 119.600 0.076 0.000 2.199 51 M HA -0.367 4.188 4.480 -0.004 -0.078 0.346 51 M C 0.252 176.641 176.300 0.147 0.000 1.120 51 M CA 1.859 57.190 55.300 0.051 0.000 0.932 51 M CB 0.553 33.124 32.600 -0.048 0.000 1.724 51 M HN -0.071 8.139 8.290 0.060 0.116 0.465 52 M N -0.651 118.964 119.600 0.025 0.000 2.549 52 M HA 0.210 4.707 4.480 0.029 0.000 0.273 52 M C -0.396 175.720 176.300 -0.307 0.000 1.213 52 M CA -0.395 54.859 55.300 -0.078 0.000 0.976 52 M CB 0.100 32.611 32.600 -0.148 0.000 1.457 52 M HN -0.236 8.027 8.290 -0.046 0.000 0.485 53 F N -4.138 115.579 119.950 -0.389 0.000 3.054 53 F HA -0.419 3.976 4.527 -0.220 0.000 0.264 53 F C 0.789 176.220 175.800 -0.615 0.000 0.956 53 F CA 0.596 58.364 58.000 -0.386 0.000 0.882 53 F CB -2.399 36.475 39.000 -0.209 0.000 0.841 53 F HN -0.171 8.159 8.300 0.203 0.091 0.720 54 G N -1.677 106.856 108.800 -0.446 0.000 2.607 54 G HA2 -0.287 3.371 3.960 -0.503 0.000 0.215 54 G HA3 -0.287 3.496 3.960 -0.295 0.000 0.215 54 G C -0.812 173.996 174.900 -0.154 0.000 1.275 54 G CA 0.170 45.051 45.100 -0.366 0.000 0.842 54 G HN 0.203 8.247 8.290 -0.344 0.040 0.555 55 S N 0.468 116.094 115.700 -0.123 0.000 2.481 55 S HA 0.332 4.771 4.470 -0.051 0.000 0.276 55 S C -1.160 173.386 174.600 -0.089 0.000 1.247 55 S CA -2.131 56.023 58.200 -0.078 0.000 1.053 55 S CB 0.417 63.580 63.200 -0.063 0.000 0.925 55 S HN -0.187 8.041 8.310 -0.137 0.000 0.491 56 P HA -0.331 4.041 4.420 -0.080 0.000 0.215 56 P C 1.007 178.268 177.300 -0.065 0.000 1.157 56 P CA 2.459 65.522 63.100 -0.063 0.000 0.868 56 P CB 0.187 31.867 31.700 -0.034 0.000 0.788 57 A N -4.317 118.475 122.820 -0.046 0.000 2.019 57 A HA -0.245 4.058 4.320 -0.028 0.000 0.219 57 A C 1.953 179.503 177.584 -0.056 0.000 1.164 57 A CA 2.354 54.369 52.037 -0.036 0.000 0.644 57 A CB -0.753 18.238 19.000 -0.016 0.000 0.805 57 A HN 0.212 8.339 8.150 -0.038 0.000 0.449 58 V N -0.825 119.043 119.914 -0.077 0.000 2.407 58 V HA -0.473 3.600 4.120 -0.079 0.000 0.248 58 V C 1.137 177.153 176.094 -0.130 0.000 1.055 58 V CA 4.117 66.359 62.300 -0.097 0.000 1.049 58 V CB -0.222 31.538 31.823 -0.106 0.000 0.662 58 V HN -0.656 7.349 8.190 -0.076 0.140 0.455 59 A N 0.352 123.074 122.820 -0.162 0.000 1.877 59 A HA -0.218 3.949 4.320 -0.256 0.000 0.216 59 A C 1.958 179.468 177.584 -0.124 0.000 1.186 59 A CA 2.971 54.885 52.037 -0.205 0.000 0.620 59 A CB -0.598 18.245 19.000 -0.261 0.000 0.822 59 A HN -0.643 7.310 8.150 -0.154 0.105 0.443 60 L N -2.103 119.081 121.223 -0.066 0.000 2.131 60 L HA -0.316 4.044 4.340 0.033 0.000 0.210 60 L C 1.971 178.809 176.870 -0.054 0.000 1.092 60 L CA 2.839 57.672 54.840 -0.012 0.000 0.759 60 L CB -0.338 41.732 42.059 0.019 0.000 0.903 60 L HN -0.632 7.558 8.230 -0.068 0.000 0.435 61 E N -0.908 119.245 120.200 -0.079 0.000 2.051 61 E HA -0.354 3.927 4.350 -0.116 0.000 0.192 61 E C 2.889 179.415 176.600 -0.123 0.000 0.991 61 E CA 2.511 58.846 56.400 -0.109 0.000 0.799 61 E CB -0.716 28.919 29.700 -0.109 0.000 0.748 61 E HN -0.239 7.967 8.360 -0.077 0.107 0.449 62 L N -0.867 120.283 121.223 -0.122 0.000 1.976 62 L HA -0.355 3.913 4.340 -0.119 0.000 0.209 62 L C 2.108 178.895 176.870 -0.137 0.000 1.071 62 L CA 3.120 57.885 54.840 -0.125 0.000 0.746 62 L CB 0.141 42.124 42.059 -0.126 0.000 0.890 62 L HN -0.477 7.681 8.230 -0.121 0.000 0.432 63 L N -4.594 116.540 121.223 -0.149 0.000 2.191 63 L HA -0.378 3.853 4.340 -0.182 0.000 0.212 63 L C 2.161 178.919 176.870 -0.186 0.000 1.103 63 L CA 2.685 57.411 54.840 -0.191 0.000 0.769 63 L CB -0.504 41.400 42.059 -0.257 0.000 0.908 63 L HN -0.333 7.811 8.230 -0.143 0.000 0.438 64 K N -1.999 118.319 120.400 -0.136 0.000 2.209 64 K HA -0.315 3.951 4.320 -0.090 0.000 0.204 64 K C 1.431 177.962 176.600 -0.115 0.000 1.048 64 K CA 2.317 58.542 56.287 -0.104 0.000 0.940 64 K CB -0.237 32.214 32.500 -0.082 0.000 0.729 64 K HN -0.157 7.793 8.250 -0.121 0.227 0.451 65 Q N -2.351 117.368 119.800 -0.135 0.000 1.937 65 Q HA -0.056 4.206 4.340 -0.131 0.000 0.198 65 Q C 0.935 176.844 176.000 -0.150 0.000 0.977 65 Q CA 0.542 56.258 55.803 -0.145 0.000 0.836 65 Q CB 1.376 30.014 28.738 -0.166 0.000 0.899 65 Q HN -0.578 7.472 8.270 -0.140 0.136 0.437 66 G N -2.619 106.085 108.800 -0.160 0.000 3.678 66 G HA2 -0.102 3.778 3.960 -0.133 0.000 0.235 66 G HA3 -0.102 3.769 3.960 -0.149 0.000 0.235 66 G C -2.294 172.523 174.900 -0.138 0.000 3.905 66 G CA 0.229 45.241 45.100 -0.147 0.000 0.513 66 G HN -0.474 7.720 8.290 -0.162 0.000 0.266 67 A N 0.950 123.695 122.820 -0.126 0.000 2.320 67 A HA 0.295 4.560 4.320 -0.091 0.000 0.334 67 A C -0.386 177.148 177.584 -0.083 0.000 1.147 67 A CA -0.731 51.246 52.037 -0.099 0.000 0.820 67 A CB 1.592 20.535 19.000 -0.095 0.000 1.218 67 A HN -0.341 7.727 8.150 -0.137 0.000 0.482 68 S N 0.708 116.373 115.700 -0.058 0.000 2.464 68 S HA 0.406 4.846 4.470 -0.051 0.000 0.313 68 S C -0.301 174.281 174.600 -0.030 0.000 1.078 68 S CA -3.905 54.269 58.200 -0.044 0.000 1.096 68 S CB 0.561 63.742 63.200 -0.032 0.000 1.032 68 S HN 0.197 8.476 8.310 -0.052 0.000 0.498 69 P HA -0.071 4.351 4.420 0.004 0.000 0.225 69 P C -0.801 176.511 177.300 0.021 0.000 1.148 69 P CA 0.796 63.894 63.100 -0.002 0.000 0.779 69 P CB 0.323 32.019 31.700 -0.007 0.000 0.780 70 N N -0.212 118.492 118.700 0.008 0.000 3.103 70 N HA -0.026 4.732 4.740 0.030 0.000 0.305 70 N C -1.236 174.283 175.510 0.016 0.000 1.232 70 N CA 0.176 53.236 53.050 0.016 0.000 1.190 70 N CB -0.572 37.918 38.487 0.004 0.000 1.461 70 N HN 0.046 8.362 8.380 -0.006 0.060 0.538 71 V N -2.225 117.706 119.914 0.029 0.000 2.656 71 V HA 0.394 4.516 4.120 0.002 0.000 0.307 71 V C -2.213 173.901 176.094 0.033 0.000 1.051 71 V CA -2.908 59.402 62.300 0.016 0.000 0.893 71 V CB 2.815 34.640 31.823 0.003 0.000 0.999 71 V HN -0.192 7.964 8.190 0.046 0.062 0.426 72 Q N 4.309 124.114 119.800 0.008 0.000 2.397 72 Q HA 0.215 4.567 4.340 0.020 0.000 0.275 72 Q C -1.967 174.015 176.000 -0.030 0.000 1.090 72 Q CA -1.014 54.789 55.803 0.001 0.000 0.809 72 Q CB 3.554 32.291 28.738 -0.003 0.000 1.362 72 Q HN 0.064 8.329 8.270 -0.008 0.000 0.431 73 D N -0.503 119.877 120.400 -0.034 0.000 2.837 73 D HA -0.016 4.599 4.640 -0.043 0.000 0.220 73 D C -0.969 175.323 176.300 -0.013 0.000 1.236 73 D CA -0.902 53.076 54.000 -0.036 0.000 0.838 73 D CB 1.440 42.204 40.800 -0.060 0.000 1.647 73 D HN -0.100 8.321 8.370 -0.032 -0.070 0.486 74 A N 3.791 126.616 122.820 0.009 0.000 1.565 74 A HA -0.292 4.043 4.320 0.025 0.000 0.204 74 A C 0.100 177.675 177.584 -0.015 0.000 1.246 74 A CA 1.328 53.377 52.037 0.021 0.000 0.672 74 A CB -1.048 17.987 19.000 0.059 0.000 1.156 74 A HN 0.398 8.554 8.150 0.011 0.000 0.201 75 S N -0.359 115.325 115.700 -0.028 0.000 3.695 75 S HA -0.290 4.155 4.470 -0.042 0.000 0.310 75 S C 0.506 175.035 174.600 -0.117 0.000 1.166 75 S CA 0.003 58.170 58.200 -0.056 0.000 0.882 75 S CB 0.080 63.251 63.200 -0.048 0.000 0.949 75 S HN 0.127 8.428 8.310 -0.015 0.000 0.540 76 G N -1.658 107.080 108.800 -0.103 0.000 2.357 76 G HA2 -0.353 3.553 3.960 -0.090 0.000 0.282 76 G HA3 -0.353 3.530 3.960 -0.128 0.000 0.282 76 G C -1.014 173.684 174.900 -0.337 0.000 0.910 76 G CA 1.018 46.032 45.100 -0.145 0.000 1.267 76 G HN 0.142 8.374 8.290 -0.063 0.020 0.476 77 T N -0.825 113.580 114.554 -0.248 0.000 2.874 77 T HA 0.323 4.150 4.350 -0.872 0.000 0.321 77 T C -0.201 174.513 174.700 0.023 0.000 1.075 77 T CA -2.201 59.721 62.100 -0.298 0.000 0.966 77 T CB 0.960 69.744 68.868 -0.140 0.000 1.001 77 T HN -0.652 7.510 8.240 -0.129 0.000 0.476 78 S N 6.394 122.303 115.700 0.348 0.000 2.646 78 S HA 0.659 5.311 4.470 0.157 -0.089 0.273 78 S C -0.796 173.944 174.600 0.234 0.000 1.168 78 S CA -2.693 55.675 58.200 0.280 0.000 1.013 78 S CB 0.478 63.835 63.200 0.263 0.000 1.098 78 S HN 0.542 9.397 8.310 0.908 0.000 0.544 79 P HA -0.114 4.459 4.420 0.255 0.000 0.215 79 P C 1.169 178.512 177.300 0.073 0.000 1.153 79 P CA 2.851 66.119 63.100 0.280 0.000 0.853 79 P CB -0.098 31.890 31.700 0.480 0.000 0.788 80 V N -4.355 115.609 119.914 0.085 0.000 2.343 80 V HA -0.429 3.692 4.120 0.002 0.000 0.247 80 V C 1.803 177.802 176.094 -0.158 0.000 1.051 80 V CA 3.771 66.039 62.300 -0.053 0.000 1.036 80 V CB -1.310 30.455 31.823 -0.097 0.000 0.654 80 V HN -0.536 7.727 8.190 0.122 0.000 0.451 81 H N 0.227 119.279 119.070 -0.030 0.000 2.290 81 H HA -0.423 4.125 4.556 -0.013 0.000 0.298 81 H C 1.925 177.212 175.328 -0.069 0.000 1.087 81 H CA 5.342 61.372 56.048 -0.030 0.000 1.291 81 H CB -0.166 29.591 29.762 -0.009 0.000 1.369 81 H HN -0.833 7.408 8.280 -0.066 0.000 0.492 82 D N -1.395 119.016 120.400 0.018 0.000 2.084 82 D HA -0.251 4.392 4.640 0.005 0.000 0.196 82 D C 2.055 178.238 176.300 -0.195 0.000 0.985 82 D CA 2.877 56.840 54.000 -0.062 0.000 0.826 82 D CB -0.039 40.728 40.800 -0.055 0.000 0.978 82 D HN -0.525 7.877 8.370 0.053 0.000 0.456 83 A N -0.605 121.893 122.820 -0.536 0.000 1.986 83 A HA -0.249 3.754 4.320 -0.529 0.000 0.220 83 A C 1.530 178.963 177.584 -0.252 0.000 1.171 83 A CA 3.001 54.631 52.037 -0.680 0.000 0.640 83 A CB -0.522 17.620 19.000 -1.430 0.000 0.811 83 A HN 0.179 7.935 8.150 -0.656 0.000 0.451 84 A N -1.381 121.348 122.820 -0.151 0.000 1.826 84 A HA -0.217 4.074 4.320 -0.047 0.000 0.214 84 A C 1.773 179.377 177.584 0.033 0.000 1.212 84 A CA 2.570 54.585 52.037 -0.037 0.000 0.605 84 A CB -0.695 18.312 19.000 0.012 0.000 0.861 84 A HN -0.331 7.594 8.150 -0.164 0.127 0.447 85 R N -2.406 118.123 120.500 0.048 0.000 2.152 85 R HA -0.267 4.137 4.340 0.107 0.000 0.232 85 R C 2.703 179.052 176.300 0.082 0.000 1.117 85 R CA 2.790 58.937 56.100 0.077 0.000 0.981 85 R CB -0.079 30.254 30.300 0.055 0.000 0.870 85 R HN -0.564 7.725 8.270 0.033 0.000 0.451 86 T N -1.996 112.567 114.554 0.015 0.000 2.701 86 T HA -0.155 4.192 4.350 -0.005 0.000 0.263 86 T C 1.171 175.760 174.700 -0.185 0.000 1.040 86 T CA 2.165 64.240 62.100 -0.042 0.000 1.147 86 T CB 0.530 69.424 68.868 0.042 0.000 0.865 86 T HN 0.192 8.294 8.240 -0.015 0.129 0.426 87 G N 2.771 111.333 108.800 -0.397 0.000 2.978 87 G HA2 -0.206 2.811 3.960 -1.572 0.000 0.193 87 G HA3 -0.206 3.335 3.960 -0.698 0.000 0.193 87 G C -0.954 173.351 174.900 -0.992 0.000 1.038 87 G CA -0.379 44.159 45.100 -0.937 0.000 1.103 87 G HN -0.642 7.478 8.290 -0.283 0.000 0.574 88 F N -0.082 119.698 119.950 -0.283 0.000 2.541 88 F HA 0.300 4.755 4.527 -0.121 0.000 0.368 88 F C -0.014 175.701 175.800 -0.141 0.000 1.530 88 F CA -1.786 56.133 58.000 -0.135 0.000 1.102 88 F CB 0.928 39.931 39.000 0.005 0.000 1.382 88 F HN -0.541 7.572 8.300 -0.311 0.000 0.541 89 L N 1.413 122.550 121.223 -0.143 0.000 2.351 89 L HA -0.372 3.755 4.340 -0.354 0.000 0.220 89 L C 0.593 177.342 176.870 -0.202 0.000 1.127 89 L CA 2.985 57.663 54.840 -0.270 0.000 0.786 89 L CB -0.102 41.766 42.059 -0.318 0.000 0.914 89 L HN 0.021 8.095 8.230 -0.260 0.000 0.443 90 D N -0.337 120.040 120.400 -0.039 0.000 2.088 90 D HA -0.284 4.323 4.640 -0.054 0.000 0.196 90 D C 1.974 178.270 176.300 -0.005 0.000 0.983 90 D CA 3.826 57.818 54.000 -0.014 0.000 0.846 90 D CB -1.174 39.653 40.800 0.046 0.000 0.992 90 D HN 0.254 8.576 8.370 0.026 0.063 0.448 91 T N 2.475 117.064 114.554 0.059 0.000 2.995 91 T HA -0.156 4.162 4.350 -0.053 0.000 0.269 91 T C 1.664 176.415 174.700 0.085 0.000 1.091 91 T CA 2.755 64.855 62.100 0.000 0.000 1.128 91 T CB -0.416 68.396 68.868 -0.093 0.000 0.891 91 T HN -0.379 7.933 8.240 0.121 0.000 0.492 92 L N 1.591 122.995 121.223 0.302 0.000 1.970 92 L HA -0.421 4.436 4.340 0.861 0.000 0.212 92 L C 0.548 177.497 176.870 0.132 0.000 1.071 92 L CA 4.071 59.134 54.840 0.371 0.000 0.751 92 L CB -0.078 42.041 42.059 0.100 0.000 0.889 92 L HN 0.512 8.864 8.230 0.259 0.033 0.432 93 K N -1.630 118.686 120.400 -0.140 0.000 2.103 93 K HA -0.370 4.180 4.320 0.384 0.000 0.207 93 K C 2.362 179.044 176.600 0.136 0.000 1.048 93 K CA 3.156 59.450 56.287 0.012 0.000 0.930 93 K CB -0.805 31.542 32.500 -0.256 0.000 0.716 93 K HN -0.638 7.433 8.250 -0.298 0.000 0.444 94 V N 0.851 120.789 119.914 0.040 0.000 2.219 94 V HA -0.475 3.654 4.120 0.015 0.000 0.248 94 V C 2.052 178.190 176.094 0.074 0.000 1.053 94 V CA 3.963 66.278 62.300 0.026 0.000 1.009 94 V CB -0.039 31.771 31.823 -0.022 0.000 0.636 94 V HN -0.774 7.331 8.190 -0.003 0.084 0.445 95 L N -3.573 117.680 121.223 0.050 0.000 2.072 95 L HA -0.003 4.418 4.340 0.135 0.000 0.205 95 L C 2.425 179.384 176.870 0.149 0.000 1.079 95 L CA 3.240 58.125 54.840 0.075 0.000 0.752 95 L CB -1.125 40.887 42.059 -0.078 0.000 0.906 95 L HN -0.518 7.707 8.230 -0.009 0.000 0.436 96 V N -0.182 119.851 119.914 0.199 0.000 2.324 96 V HA -0.476 3.757 4.120 0.189 0.000 0.250 96 V C 1.849 178.057 176.094 0.190 0.000 1.060 96 V CA 3.589 66.027 62.300 0.230 0.000 1.042 96 V CB -0.552 31.488 31.823 0.362 0.000 0.650 96 V HN 0.637 8.844 8.190 0.209 0.109 0.450 97 E N -4.136 116.185 120.200 0.202 0.000 2.107 97 E HA -0.224 4.179 4.350 0.089 0.000 0.191 97 E C 2.033 178.693 176.600 0.099 0.000 0.982 97 E CA 1.614 58.088 56.400 0.123 0.000 0.809 97 E CB -0.027 29.742 29.700 0.114 0.000 0.756 97 E HN -0.050 8.316 8.360 0.229 0.132 0.459 98 H N -1.422 117.670 119.070 0.037 0.000 2.290 98 H HA -0.292 4.267 4.556 0.006 0.000 0.298 98 H C 1.351 176.682 175.328 0.005 0.000 1.087 98 H CA 1.809 57.863 56.048 0.010 0.000 1.291 98 H CB 0.861 30.618 29.762 -0.008 0.000 1.369 98 H HN -0.496 7.816 8.280 0.186 0.080 0.492 99 G N -6.250 102.647 108.800 0.162 0.000 4.180 99 G HA2 -0.131 3.869 3.960 0.067 0.000 0.166 99 G HA3 -0.131 3.858 3.960 0.049 0.000 0.166 99 G C -1.963 172.967 174.900 0.051 0.000 0.816 99 G CA 0.161 45.306 45.100 0.075 0.000 0.880 99 G HN -0.185 8.208 8.290 0.170 0.000 0.399 100 A N 1.481 124.338 122.820 0.061 0.000 2.591 100 A HA -0.336 4.009 4.320 0.041 0.000 0.265 100 A C -1.004 176.608 177.584 0.046 0.000 0.946 100 A CA 0.960 53.033 52.037 0.061 0.000 0.928 100 A CB -0.100 18.966 19.000 0.111 0.000 0.816 100 A HN -0.576 7.619 8.150 0.075 0.000 0.466 101 D N 3.996 124.413 120.400 0.029 0.000 2.426 101 D HA -0.249 4.392 4.640 0.002 0.000 0.271 101 D C 0.104 176.387 176.300 -0.028 0.000 1.376 101 D CA 1.058 55.061 54.000 0.006 0.000 1.149 101 D CB -0.670 40.139 40.800 0.015 0.000 1.118 101 D HN 0.186 8.575 8.370 0.032 0.000 0.529 102 V N 4.168 124.065 119.914 -0.029 0.000 3.252 102 V HA 0.089 4.128 4.120 -0.136 0.000 0.350 102 V C -1.929 174.111 176.094 -0.091 0.000 1.329 102 V CA -1.768 60.491 62.300 -0.069 0.000 1.258 102 V CB -0.754 31.070 31.823 0.001 0.000 1.208 102 V HN -0.040 8.136 8.190 -0.006 0.010 0.462 103 N N 0.457 119.107 118.700 -0.084 0.000 2.419 103 N HA 0.189 4.876 4.740 -0.089 0.000 0.216 103 N C 0.058 175.514 175.510 -0.090 0.000 1.118 103 N CA 0.438 53.438 53.050 -0.083 0.000 0.850 103 N CB 1.268 39.720 38.487 -0.059 0.000 1.292 103 N HN -0.658 7.799 8.380 -0.068 -0.118 0.467 104 A N 1.246 124.038 122.820 -0.047 0.000 2.422 104 A HA -0.137 4.169 4.320 -0.023 0.000 0.278 104 A C -1.581 176.066 177.584 0.105 0.000 1.181 104 A CA 1.268 53.319 52.037 0.024 0.000 0.866 104 A CB 0.593 19.660 19.000 0.113 0.000 1.113 104 A HN -0.024 8.437 8.150 -0.044 -0.338 0.523 105 L N -5.617 115.702 121.223 0.160 0.000 2.301 105 L HA 0.324 4.992 4.340 0.366 -0.109 0.249 105 L C -0.316 176.558 176.870 0.007 0.000 1.069 105 L CA -1.544 53.404 54.840 0.181 0.000 0.865 105 L CB 3.933 46.013 42.059 0.034 0.000 1.467 105 L HN -0.292 7.996 8.230 0.096 0.000 0.419 106 D N -1.306 119.049 120.400 -0.074 0.000 2.973 106 D HA 0.172 4.850 4.640 -0.285 -0.210 0.263 106 D C 0.245 176.505 176.300 -0.067 0.000 1.266 106 D CA -1.207 52.682 54.000 -0.184 0.000 0.975 106 D CB -1.054 39.625 40.800 -0.202 0.000 1.032 106 D HN 0.141 8.524 8.370 0.021 0.000 0.510 107 S N 0.676 116.351 115.700 -0.041 0.000 4.130 107 S HA -0.478 3.986 4.470 -0.010 0.000 0.326 107 S C 1.337 175.946 174.600 0.015 0.000 1.851 107 S CA 3.092 61.284 58.200 -0.012 0.000 4.216 107 S CB -1.153 62.037 63.200 -0.017 0.000 0.301 107 S HN -0.013 8.212 8.310 -0.048 0.056 0.455 108 T N -1.146 113.420 114.554 0.020 0.000 2.653 108 T HA -0.246 4.124 4.350 0.034 0.000 0.267 108 T C 0.755 175.499 174.700 0.074 0.000 1.037 108 T CA 2.724 64.849 62.100 0.042 0.000 1.159 108 T CB 0.209 69.103 68.868 0.045 0.000 0.859 108 T HN 0.277 8.485 8.240 0.007 0.036 0.449 109 G N -0.723 108.134 108.800 0.095 0.000 2.155 109 G HA2 -0.177 3.863 3.960 0.134 0.000 0.130 109 G HA3 -0.177 3.907 3.960 0.208 0.000 0.130 109 G C -1.572 173.471 174.900 0.238 0.000 1.027 109 G CA -0.603 44.601 45.100 0.174 0.000 0.705 109 G HN -0.116 8.215 8.290 0.071 0.002 0.496 110 S N 0.742 116.544 115.700 0.169 0.000 2.430 110 S HA 0.193 4.894 4.470 0.325 -0.036 0.289 110 S C -0.377 174.252 174.600 0.049 0.000 1.143 110 S CA -1.337 56.982 58.200 0.199 0.000 1.067 110 S CB 0.845 64.180 63.200 0.226 0.000 0.964 110 S HN -0.722 7.662 8.310 0.124 0.000 0.485 111 L N 6.517 127.589 121.223 -0.252 0.000 2.456 111 L HA 0.036 4.478 4.340 -0.091 -0.157 0.272 111 L C 0.165 176.971 176.870 -0.106 0.000 1.189 111 L CA -0.793 53.906 54.840 -0.236 0.000 0.846 111 L CB -0.328 41.495 42.059 -0.393 0.000 1.111 111 L HN -0.392 7.481 8.230 -0.594 0.000 0.475 112 P HA -0.303 4.158 4.420 0.069 0.000 0.218 112 P C 0.702 178.014 177.300 0.019 0.000 1.146 112 P CA 2.921 65.988 63.100 -0.054 0.000 0.820 112 P CB -0.243 31.296 31.700 -0.268 0.000 0.778 113 I N -3.168 117.406 120.570 0.006 0.000 2.286 113 I HA -0.447 3.784 4.170 0.101 0.000 0.245 113 I C 0.392 176.621 176.117 0.187 0.000 1.104 113 I CA 2.558 63.912 61.300 0.089 0.000 1.397 113 I CB -0.178 37.872 38.000 0.082 0.000 1.072 113 I HN -0.210 7.912 8.210 -0.065 0.049 0.417 114 H N 0.062 119.175 119.070 0.073 0.000 2.319 114 H HA -0.424 4.165 4.556 0.055 0.000 0.297 114 H C 2.450 177.813 175.328 0.058 0.000 1.097 114 H CA 2.991 59.078 56.048 0.064 0.000 1.285 114 H CB 0.112 29.915 29.762 0.069 0.000 1.368 114 H HN -0.164 8.041 8.280 0.048 0.103 0.495 115 L N -2.803 118.541 121.223 0.202 0.000 2.042 115 L HA -0.410 3.997 4.340 0.112 0.000 0.210 115 L C 1.955 178.888 176.870 0.104 0.000 1.076 115 L CA 2.711 57.628 54.840 0.129 0.000 0.749 115 L CB -0.954 41.177 42.059 0.120 0.000 0.893 115 L HN -0.734 7.618 8.230 0.204 0.000 0.432 116 A N -1.367 121.526 122.820 0.121 0.000 1.933 116 A HA -0.322 4.085 4.320 0.144 0.000 0.218 116 A C 2.037 179.679 177.584 0.098 0.000 1.175 116 A CA 2.848 54.962 52.037 0.129 0.000 0.628 116 A CB -0.844 18.244 19.000 0.147 0.000 0.814 116 A HN -0.751 7.399 8.150 0.129 0.078 0.444 117 I N -2.565 118.064 120.570 0.098 0.000 2.226 117 I HA -0.473 3.735 4.170 0.062 0.000 0.245 117 I C 1.341 177.474 176.117 0.027 0.000 1.100 117 I CA 3.494 64.832 61.300 0.064 0.000 1.374 117 I CB -0.034 38.004 38.000 0.062 0.000 1.057 117 I HN -0.329 7.842 8.210 0.126 0.115 0.413 118 R N -4.859 115.657 120.500 0.027 0.000 2.280 118 R HA -0.210 4.125 4.340 -0.008 0.000 0.207 118 R C 0.712 177.000 176.300 -0.021 0.000 1.043 118 R CA 1.647 57.748 56.100 0.002 0.000 1.006 118 R CB -0.344 29.962 30.300 0.011 0.000 0.885 118 R HN -0.614 7.608 8.270 0.053 0.080 0.467 119 E N -1.525 118.658 120.200 -0.028 0.000 2.045 119 E HA -0.030 4.254 4.350 -0.110 0.000 0.190 119 E C 0.731 177.243 176.600 -0.146 0.000 0.968 119 E CA 1.057 57.393 56.400 -0.107 0.000 0.813 119 E CB 1.256 30.878 29.700 -0.129 0.000 0.780 119 E HN -0.735 7.424 8.360 0.006 0.205 0.455 120 G N -1.782 106.962 108.800 -0.093 0.000 2.145 120 G HA2 -0.224 3.726 3.960 -0.018 0.000 0.176 120 G HA3 -0.224 3.687 3.960 -0.083 0.000 0.176 120 G C 0.198 175.059 174.900 -0.064 0.000 1.013 120 G CA 0.070 45.129 45.100 -0.067 0.000 0.689 120 G HN -0.071 8.198 8.290 -0.036 0.000 0.506 121 H N -0.854 118.212 119.070 -0.008 0.000 2.543 121 H HA -0.145 4.392 4.556 -0.032 0.000 0.286 121 H C 1.194 176.523 175.328 0.001 0.000 1.037 121 H CA 0.825 56.862 56.048 -0.018 0.000 1.250 121 H CB 0.343 30.086 29.762 -0.030 0.000 1.373 121 H HN -0.410 7.881 8.280 0.018 0.000 0.580 122 S N -1.907 113.866 115.700 0.122 0.000 2.260 122 S HA -0.498 4.015 4.470 0.072 0.000 0.243 122 S C 1.693 176.361 174.600 0.113 0.000 1.065 122 S CA 2.896 61.151 58.200 0.091 0.000 2.199 122 S CB -1.408 61.833 63.200 0.068 0.000 1.307 122 S HN 0.322 8.618 8.310 0.099 0.074 0.497 123 S N 2.187 117.953 115.700 0.109 0.000 2.345 123 S HA -0.156 4.395 4.470 0.135 0.000 0.219 123 S C 2.023 176.713 174.600 0.150 0.000 1.031 123 S CA 2.470 60.737 58.200 0.112 0.000 0.984 123 S CB 0.320 63.550 63.200 0.051 0.000 0.874 123 S HN 0.216 8.533 8.310 0.103 0.055 0.451 124 V N 1.653 121.621 119.914 0.090 0.000 2.231 124 V HA -0.414 3.727 4.120 0.036 0.000 0.248 124 V C 1.165 177.386 176.094 0.211 0.000 1.054 124 V CA 4.145 66.500 62.300 0.092 0.000 1.015 124 V CB -0.719 31.100 31.823 -0.006 0.000 0.638 124 V HN -0.305 7.924 8.190 0.064 0.000 0.444 125 V N -1.386 118.638 119.914 0.184 0.000 2.219 125 V HA -0.497 3.719 4.120 0.160 0.000 0.248 125 V C 2.154 178.352 176.094 0.172 0.000 1.053 125 V CA 3.685 66.082 62.300 0.163 0.000 1.009 125 V CB -0.997 30.899 31.823 0.122 0.000 0.636 125 V HN -0.015 8.285 8.190 0.185 0.000 0.445 126 S N -0.611 115.191 115.700 0.170 0.000 2.400 126 S HA -0.391 4.166 4.470 0.145 0.000 0.232 126 S C 1.824 176.563 174.600 0.231 0.000 1.025 126 S CA 2.742 61.051 58.200 0.181 0.000 0.993 126 S CB 0.019 63.318 63.200 0.166 0.000 0.808 126 S HN -0.605 7.799 8.310 0.155 0.000 0.478 127 F N 2.928 122.934 119.950 0.093 0.000 2.074 127 F HA -0.228 4.337 4.527 0.064 0.000 0.293 127 F C 1.085 176.918 175.800 0.055 0.000 1.116 127 F CA 2.718 60.757 58.000 0.066 0.000 1.212 127 F CB 0.710 39.736 39.000 0.044 0.000 0.998 127 F HN -0.276 8.012 8.300 0.352 0.223 0.471 128 L N -3.119 118.298 121.223 0.323 0.000 2.450 128 L HA -0.375 4.040 4.340 0.126 0.000 0.224 128 L C 0.724 177.619 176.870 0.042 0.000 1.149 128 L CA 1.868 56.811 54.840 0.170 0.000 0.816 128 L CB 0.104 42.285 42.059 0.204 0.000 0.932 128 L HN 0.559 8.932 8.230 0.441 0.122 0.449 129 A N -0.866 121.989 122.820 0.058 0.000 1.829 129 A HA -0.288 4.081 4.320 0.082 0.000 0.216 129 A C -0.207 177.384 177.584 0.013 0.000 1.207 129 A CA 3.152 55.227 52.037 0.063 0.000 0.622 129 A CB -2.297 16.767 19.000 0.108 0.000 0.846 129 A HN -0.447 7.578 8.150 0.098 0.184 0.447 130 P HA -0.117 4.290 4.420 -0.022 0.000 0.229 130 P C -0.301 176.919 177.300 -0.132 0.000 1.160 130 P CA 0.891 63.946 63.100 -0.075 0.000 0.777 130 P CB -0.242 31.379 31.700 -0.131 0.000 0.814 131 E N -2.371 117.709 120.200 -0.201 0.000 2.311 131 E HA 0.175 4.420 4.350 -0.175 0.000 0.198 131 E C -0.734 175.817 176.600 -0.082 0.000 1.115 131 E CA -0.875 55.407 56.400 -0.196 0.000 1.140 131 E CB -0.968 28.517 29.700 -0.358 0.000 1.204 131 E HN -0.574 7.518 8.360 -0.225 0.133 0.446 132 S N -3.176 112.493 115.700 -0.052 0.000 2.843 132 S HA 0.137 4.697 4.470 -0.039 -0.114 0.301 132 S C -1.934 172.661 174.600 -0.007 0.000 1.206 132 S CA -0.859 57.323 58.200 -0.031 0.000 0.875 132 S CB 1.719 64.903 63.200 -0.027 0.000 1.248 132 S HN -0.734 7.430 8.310 -0.052 0.115 0.555 133 D N 2.701 123.101 120.400 -0.000 0.000 2.498 133 D HA 0.095 4.762 4.640 0.044 0.000 0.229 133 D C -0.349 176.012 176.300 0.101 0.000 1.188 133 D CA -0.384 53.643 54.000 0.045 0.000 1.028 133 D CB -1.263 39.557 40.800 0.033 0.000 1.087 133 D HN 0.384 8.738 8.370 -0.027 0.000 0.510 134 L N 6.454 127.734 121.223 0.094 0.000 2.983 134 L HA -0.123 4.287 4.340 0.116 0.000 0.244 134 L C -0.682 176.308 176.870 0.199 0.000 1.465 134 L CA 1.306 56.215 54.840 0.116 0.000 1.147 134 L CB -2.007 40.094 42.059 0.070 0.000 1.442 134 L HN 0.163 8.408 8.230 0.063 0.023 0.452 135 H N -1.966 117.153 119.070 0.081 0.000 1.809 135 H HA -0.039 4.553 4.556 0.059 0.000 0.118 135 H C -1.184 174.206 175.328 0.102 0.000 1.043 135 H CA 0.400 56.494 56.048 0.077 0.000 0.473 135 H CB 1.581 31.382 29.762 0.064 0.000 0.351 135 H HN 0.617 8.954 8.280 0.221 0.076 0.227 136 H N 2.349 121.390 119.070 -0.048 0.000 2.983 136 H HA -0.154 4.258 4.556 -0.240 0.000 0.361 136 H C -1.188 174.154 175.328 0.023 0.000 1.145 136 H CA 2.303 58.286 56.048 -0.108 0.000 1.404 136 H CB 1.067 30.785 29.762 -0.072 0.000 1.356 136 H HN -0.360 8.324 8.280 0.220 -0.272 0.612 137 R N 1.441 121.545 120.500 -0.660 0.000 2.774 137 R HA 0.240 4.759 4.340 0.217 -0.048 0.272 137 R C -1.517 174.638 176.300 -0.242 0.000 1.000 137 R CA -1.680 54.303 56.100 -0.196 0.000 0.906 137 R CB 2.863 33.075 30.300 -0.148 0.000 1.227 137 R HN -0.206 7.239 8.270 -1.375 0.000 0.468 138 D N 0.049 120.516 120.400 0.112 0.000 2.378 138 D HA -0.079 4.856 4.640 0.180 -0.187 0.238 138 D C 1.893 178.187 176.300 -0.009 0.000 1.180 138 D CA 0.673 54.736 54.000 0.104 0.000 0.895 138 D CB 2.051 42.916 40.800 0.109 0.000 1.192 138 D HN -0.115 8.352 8.370 0.162 0.000 0.438 139 A N 4.481 127.317 122.820 0.026 0.000 2.139 139 A HA -0.252 4.062 4.320 -0.011 0.000 0.221 139 A C 0.603 178.180 177.584 -0.011 0.000 1.159 139 A CA 2.483 54.523 52.037 0.005 0.000 0.662 139 A CB -0.200 18.816 19.000 0.026 0.000 0.796 139 A HN 0.723 8.914 8.150 0.069 0.000 0.463 140 S N -2.260 113.433 115.700 -0.012 0.000 2.355 140 S HA -0.118 4.342 4.470 -0.016 0.000 0.222 140 S C 0.634 175.212 174.600 -0.037 0.000 1.031 140 S CA 1.990 60.176 58.200 -0.023 0.000 0.993 140 S CB 0.672 63.855 63.200 -0.028 0.000 0.859 140 S HN -0.363 8.061 8.310 -0.001 -0.115 0.453 141 G N -1.194 107.574 108.800 -0.053 0.000 2.192 141 G HA2 -0.220 3.700 3.960 -0.068 0.000 0.152 141 G HA3 -0.220 3.713 3.960 -0.046 0.000 0.152 141 G C -1.541 173.318 174.900 -0.069 0.000 1.057 141 G CA -0.486 44.579 45.100 -0.059 0.000 0.748 141 G HN -0.416 7.752 8.290 -0.058 0.087 0.488 142 L N -1.322 119.844 121.223 -0.096 0.000 2.370 142 L HA 0.423 4.712 4.340 -0.086 0.000 0.266 142 L C -1.254 175.524 176.870 -0.154 0.000 1.002 142 L CA -1.252 53.513 54.840 -0.125 0.000 0.818 142 L CB 2.700 44.661 42.059 -0.163 0.000 1.325 142 L HN -0.846 7.325 8.230 -0.099 0.000 0.418 143 T N -1.658 112.842 114.554 -0.090 0.000 2.804 143 T HA 0.634 5.079 4.350 0.158 0.000 0.272 143 T C -1.001 173.715 174.700 0.027 0.000 0.986 143 T CA -3.288 58.834 62.100 0.036 0.000 0.999 143 T CB 0.720 69.635 68.868 0.079 0.000 1.307 143 T HN -0.097 8.100 8.240 -0.070 0.000 0.586 144 P HA -0.192 4.354 4.420 0.210 0.000 0.216 144 P C 1.236 178.571 177.300 0.060 0.000 1.154 144 P CA 3.146 66.337 63.100 0.151 0.000 0.865 144 P CB 0.137 31.928 31.700 0.152 0.000 0.789 145 L N -4.402 116.847 121.223 0.043 0.000 2.044 145 L HA -0.317 4.032 4.340 0.015 0.000 0.205 145 L C 1.807 178.672 176.870 -0.008 0.000 1.075 145 L CA 2.668 57.518 54.840 0.016 0.000 0.747 145 L CB -0.188 41.882 42.059 0.018 0.000 0.903 145 L HN -0.564 7.694 8.230 0.060 0.008 0.435 146 E N -0.604 119.583 120.200 -0.021 0.000 2.023 146 E HA -0.399 3.932 4.350 -0.031 0.000 0.196 146 E C 2.308 178.871 176.600 -0.063 0.000 1.003 146 E CA 2.917 59.291 56.400 -0.043 0.000 0.809 146 E CB -0.371 29.296 29.700 -0.056 0.000 0.755 146 E HN -0.631 7.723 8.360 -0.010 0.000 0.449 147 L N -1.828 119.331 121.223 -0.106 0.000 2.129 147 L HA -0.361 3.909 4.340 -0.117 0.000 0.212 147 L C 1.425 178.263 176.870 -0.053 0.000 1.087 147 L CA 3.048 57.818 54.840 -0.117 0.000 0.757 147 L CB -0.349 41.586 42.059 -0.207 0.000 0.896 147 L HN 0.354 8.398 8.230 -0.134 0.106 0.434 148 A N -3.260 119.543 122.820 -0.028 0.000 1.972 148 A HA -0.337 3.981 4.320 -0.003 0.000 0.219 148 A C 1.341 178.915 177.584 -0.016 0.000 1.169 148 A CA 2.873 54.904 52.037 -0.010 0.000 0.635 148 A CB -0.644 18.357 19.000 0.001 0.000 0.810 148 A HN -0.567 7.452 8.150 -0.028 0.114 0.446 149 R N -3.503 116.984 120.500 -0.022 0.000 2.115 149 R HA -0.316 4.013 4.340 -0.017 0.000 0.230 149 R C 1.856 178.142 176.300 -0.023 0.000 1.111 149 R CA 2.661 58.748 56.100 -0.021 0.000 0.976 149 R CB 0.009 30.296 30.300 -0.022 0.000 0.870 149 R HN -0.184 7.924 8.270 -0.027 0.146 0.445 150 Q N -0.682 119.100 119.800 -0.030 0.000 1.864 150 Q HA -0.160 4.164 4.340 -0.027 0.000 0.219 150 Q C 1.761 177.746 176.000 -0.024 0.000 0.975 150 Q CA 2.082 57.867 55.803 -0.030 0.000 0.862 150 Q CB -0.074 28.640 28.738 -0.040 0.000 0.913 150 Q HN -0.786 7.323 8.270 -0.036 0.139 0.431 151 R N 1.468 121.954 120.500 -0.024 0.000 3.641 151 R HA -0.001 4.327 4.340 -0.021 0.000 0.189 151 R C 0.989 177.279 176.300 -0.016 0.000 1.706 151 R CA -1.063 55.026 56.100 -0.020 0.000 1.311 151 R CB -1.285 29.004 30.300 -0.018 0.000 1.330 151 R HN -0.444 7.809 8.270 -0.028 0.000 0.727 152 G N 1.593 110.383 108.800 -0.016 0.000 3.325 152 G HA2 -0.022 4.047 3.960 -0.011 0.000 0.242 152 G HA3 -0.022 3.931 3.960 -0.013 0.000 0.242 152 G C -0.619 174.274 174.900 -0.012 0.000 1.120 152 G CA -0.320 44.773 45.100 -0.013 0.000 1.778 152 G HN 0.376 8.608 8.290 -0.017 0.047 0.610 153 A N 0.519 123.331 122.820 -0.013 0.000 2.023 153 A HA -0.279 4.030 4.320 -0.018 0.000 0.223 153 A C -0.492 177.086 177.584 -0.009 0.000 1.180 153 A CA 2.323 54.351 52.037 -0.014 0.000 0.659 153 A CB 0.071 19.061 19.000 -0.017 0.000 0.817 153 A HN 0.213 8.239 8.150 -0.013 0.116 0.466 154 Q N -6.390 113.407 119.800 -0.005 0.000 2.397 154 Q HA -0.061 4.276 4.340 -0.005 0.000 0.371 154 Q C -1.345 174.652 176.000 -0.004 0.000 0.586 154 Q CA -0.815 54.985 55.803 -0.004 0.000 1.044 154 Q CB 0.141 28.880 28.738 0.001 0.000 1.024 154 Q HN -0.530 7.699 8.270 -0.005 0.039 0.463 155 N N 2.148 120.846 118.700 -0.003 0.000 3.117 155 N HA -0.061 4.672 4.740 -0.012 0.000 0.323 155 N C 0.621 176.125 175.510 -0.010 0.000 1.245 155 N CA 0.707 53.751 53.050 -0.009 0.000 1.191 155 N CB -1.095 37.386 38.487 -0.011 0.000 1.451 155 N HN 0.154 8.534 8.380 -0.001 0.000 0.555 156 L N 1.027 122.247 121.223 -0.005 0.000 1.982 156 L HA -0.272 4.074 4.340 0.010 0.000 0.206 156 L C 1.278 178.143 176.870 -0.008 0.000 1.078 156 L CA 3.255 58.096 54.840 0.002 0.000 0.749 156 L CB 0.206 42.269 42.059 0.006 0.000 0.894 156 L HN 0.723 8.858 8.230 -0.005 0.092 0.436 157 M N -3.333 116.260 119.600 -0.010 0.000 2.426 157 M HA -0.382 4.093 4.480 -0.007 0.000 0.261 157 M C 1.248 177.530 176.300 -0.030 0.000 1.068 157 M CA 2.983 58.275 55.300 -0.014 0.000 1.066 157 M CB -0.539 32.052 32.600 -0.014 0.000 1.399 157 M HN -0.141 8.143 8.290 -0.009 0.000 0.449 158 D N -0.851 119.527 120.400 -0.037 0.000 2.103 158 D HA -0.187 4.422 4.640 -0.051 0.000 0.199 158 D C 1.636 177.872 176.300 -0.108 0.000 0.978 158 D CA 3.156 57.122 54.000 -0.056 0.000 0.829 158 D CB 0.097 40.871 40.800 -0.044 0.000 0.981 158 D HN -0.086 8.112 8.370 -0.028 0.155 0.464 159 I N -0.318 120.183 120.570 -0.115 0.000 2.142 159 I HA -0.484 3.496 4.170 -0.316 0.000 0.240 159 I C 1.927 177.861 176.117 -0.305 0.000 1.078 159 I CA 3.736 64.901 61.300 -0.225 0.000 1.343 159 I CB -0.001 37.940 38.000 -0.098 0.000 1.046 159 I HN -0.673 7.496 8.210 -0.068 0.000 0.405 160 L N -3.350 117.808 121.223 -0.109 0.000 2.201 160 L HA -0.323 4.020 4.340 0.005 0.000 0.212 160 L C 2.264 179.110 176.870 -0.040 0.000 1.105 160 L CA 3.434 58.254 54.840 -0.033 0.000 0.775 160 L CB -0.990 41.085 42.059 0.026 0.000 0.913 160 L HN -0.541 7.652 8.230 -0.061 0.000 0.440 161 Q N -0.283 119.480 119.800 -0.062 0.000 2.084 161 Q HA -0.336 3.996 4.340 -0.014 0.000 0.202 161 Q C 2.454 178.424 176.000 -0.049 0.000 0.978 161 Q CA 3.488 59.267 55.803 -0.041 0.000 0.844 161 Q CB -0.303 28.412 28.738 -0.039 0.000 0.898 161 Q HN -0.345 7.769 8.270 -0.073 0.112 0.426 162 G N -2.147 106.583 108.800 -0.116 0.000 2.394 162 G HA2 -0.232 3.708 3.960 -0.034 0.000 0.214 162 G HA3 -0.232 3.639 3.960 -0.149 0.000 0.214 162 G C 0.896 175.809 174.900 0.020 0.000 1.176 162 G CA 1.579 46.627 45.100 -0.087 0.000 0.786 162 G HN -0.493 7.690 8.290 -0.178 0.000 0.533 163 H N -0.911 118.159 119.070 -0.001 0.000 2.495 163 H HA -0.084 4.464 4.556 -0.012 0.000 0.287 163 H C 1.728 177.050 175.328 -0.009 0.000 1.033 163 H CA 0.190 56.232 56.048 -0.009 0.000 1.307 163 H CB -0.364 29.388 29.762 -0.016 0.000 1.401 163 H HN -0.533 7.546 8.280 -0.335 0.000 0.555 164 M N -0.876 118.783 119.600 0.098 0.000 2.399 164 M HA -0.414 4.105 4.480 0.065 0.000 0.263 164 M C 0.598 176.923 176.300 0.042 0.000 1.067 164 M CA 3.135 58.471 55.300 0.058 0.000 1.084 164 M CB 0.577 33.197 32.600 0.034 0.000 1.252 164 M HN -0.189 7.994 8.290 0.059 0.142 0.454 165 M N -7.595 112.024 119.600 0.031 0.000 1.334 165 M HA -0.068 4.425 4.480 0.021 0.000 0.276 165 M C -1.366 174.940 176.300 0.010 0.000 2.159 165 M CA 0.865 56.175 55.300 0.016 0.000 0.544 165 M CB 1.784 34.385 32.600 0.001 0.000 2.270 165 M HN -0.417 7.890 8.290 0.030 0.000 0.651 166 I N -2.922 117.649 120.570 0.002 0.000 4.891 166 I HA -0.191 3.976 4.170 -0.005 0.000 0.126 166 I C -1.684 174.433 176.117 0.000 0.000 1.208 166 I CA 0.287 61.586 61.300 -0.000 0.000 2.657 166 I CB -2.039 35.962 38.000 0.001 0.000 1.997 166 I HN 0.240 8.449 8.210 -0.001 0.000 0.324 167 P HA -0.018 4.402 4.420 -0.000 0.000 0.249 167 P C -0.818 176.480 177.300 -0.003 0.000 1.241 167 P CA 0.631 63.730 63.100 -0.003 0.000 0.781 167 P CB 0.463 32.159 31.700 -0.007 0.000 1.088 168 M N 0.000 119.598 119.600 -0.003 0.000 2.572 168 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 168 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 168 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 168 M HN 0.000 8.182 8.290 -0.003 0.106 0.411