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 1c8a_1_A DATA FIRST_RESID 1 DATA SEQUENCE NKASVVANQL IPINTALTLI MMKAEVVTPM GIPAEEIPNL VGMQVNRAVP DATA SEQUENCE LGTTLMPDMV KNYEDGTTSP GLKSVVANQL IPINTALTLV MMKAEEVSPK DATA SEQUENCE GIPSEEISKL VGMQVNRAVY LDQTLMPDMV KNYE 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 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 1 N C 0.000 175.505 175.510 -0.008 0.000 1.280 1 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 1 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 2 K N 0.619 121.014 120.400 -0.009 0.000 2.362 2 K HA 0.118 4.434 4.320 -0.007 0.000 0.245 2 K C -0.994 175.599 176.600 -0.011 0.000 1.040 2 K CA -0.819 55.463 56.287 -0.009 0.000 0.961 2 K CB 0.743 33.238 32.500 -0.008 0.000 1.252 2 K HN -0.279 7.965 8.250 -0.010 0.000 0.503 3 A N -0.447 122.367 122.820 -0.010 0.000 2.409 3 A HA -0.010 4.371 4.320 -0.012 -0.067 0.262 3 A C -1.772 175.803 177.584 -0.015 0.000 1.113 3 A CA 0.164 52.195 52.037 -0.011 0.000 0.790 3 A CB 0.198 19.193 19.000 -0.009 0.000 1.046 3 A HN 0.129 8.274 8.150 -0.009 0.000 0.496 4 S N 0.014 115.703 115.700 -0.018 0.000 2.651 4 S HA 0.477 4.932 4.470 -0.026 0.000 0.291 4 S C -1.076 173.510 174.600 -0.024 0.000 1.141 4 S CA -1.692 56.494 58.200 -0.024 0.000 1.027 4 S CB 1.492 64.675 63.200 -0.028 0.000 1.043 4 S HN 0.081 8.289 8.310 -0.017 0.092 0.530 5 V N 5.263 125.160 119.914 -0.029 0.000 2.381 5 V HA -0.099 4.138 4.120 -0.019 -0.128 0.257 5 V C -1.446 174.631 176.094 -0.027 0.000 1.057 5 V CA 0.908 63.193 62.300 -0.025 0.000 1.013 5 V CB -0.954 30.852 31.823 -0.028 0.000 1.069 5 V HN 0.163 8.331 8.190 -0.036 0.000 0.484 6 V N 7.912 127.813 119.914 -0.021 0.000 2.409 6 V HA 0.349 4.601 4.120 -0.024 -0.146 0.291 6 V C -0.835 175.250 176.094 -0.015 0.000 1.020 6 V CA -2.935 59.352 62.300 -0.020 0.000 0.848 6 V CB 1.474 33.285 31.823 -0.018 0.000 0.990 6 V HN 0.829 9.009 8.190 -0.017 0.000 0.430 7 A N 8.261 131.073 122.820 -0.014 0.000 2.520 7 A HA 0.098 4.668 4.320 -0.008 -0.255 0.245 7 A C -0.594 176.985 177.584 -0.009 0.000 1.072 7 A CA 0.270 52.301 52.037 -0.010 0.000 0.761 7 A CB 0.510 19.505 19.000 -0.009 0.000 1.004 7 A HN 0.645 8.784 8.150 -0.017 0.000 0.499 8 N N 3.943 122.639 118.700 -0.007 0.000 2.220 8 N HA -0.197 4.539 4.740 -0.007 0.000 0.182 8 N C 0.638 176.144 175.510 -0.005 0.000 1.023 8 N CA 2.207 55.253 53.050 -0.006 0.000 0.856 8 N CB 0.875 39.359 38.487 -0.005 0.000 0.997 8 N HN 0.065 8.442 8.380 -0.006 0.000 0.429 9 Q N -1.929 117.868 119.800 -0.004 0.000 2.171 9 Q HA 0.161 4.498 4.340 -0.004 0.000 0.217 9 Q C -1.040 174.958 176.000 -0.004 0.000 0.995 9 Q CA -0.857 54.943 55.803 -0.004 0.000 0.979 9 Q CB 1.931 30.668 28.738 -0.002 0.000 1.152 9 Q HN -0.343 7.925 8.270 -0.004 0.000 0.525 10 L N 0.801 122.021 121.223 -0.004 0.000 2.292 10 L HA 0.234 4.865 4.340 -0.006 -0.295 0.284 10 L C -1.110 175.758 176.870 -0.004 0.000 1.065 10 L CA -0.290 54.547 54.840 -0.005 0.000 0.806 10 L CB 1.581 43.638 42.059 -0.005 0.000 1.175 10 L HN 0.271 8.499 8.230 -0.003 0.000 0.431 11 I N 5.453 126.021 120.570 -0.005 0.000 2.493 11 I HA 0.502 4.671 4.170 -0.002 0.000 0.298 11 I C -1.856 174.258 176.117 -0.006 0.000 0.998 11 I CA -4.167 57.131 61.300 -0.004 0.000 1.137 11 I CB 2.113 40.111 38.000 -0.003 0.000 1.310 11 I HN 0.532 8.637 8.210 -0.006 0.101 0.445 12 P HA 0.241 4.655 4.420 -0.009 0.000 0.318 12 P C -0.650 176.642 177.300 -0.012 0.000 1.309 12 P CA -1.542 61.554 63.100 -0.007 0.000 0.736 12 P CB 0.378 32.076 31.700 -0.003 0.000 1.440 13 I N -2.009 118.550 120.570 -0.018 0.000 2.472 13 I HA -0.369 3.960 4.170 -0.035 -0.180 0.290 13 I C -0.358 175.742 176.117 -0.028 0.000 1.016 13 I CA 0.099 61.379 61.300 -0.033 0.000 1.348 13 I CB 0.794 38.765 38.000 -0.049 0.000 1.417 13 I HN -0.185 8.015 8.210 -0.015 0.000 0.521 14 N N 1.981 120.659 118.700 -0.036 0.000 2.641 14 N HA -0.376 4.435 4.740 -0.014 -0.080 0.267 14 N C -1.884 173.631 175.510 0.009 0.000 1.087 14 N CA 1.560 54.602 53.050 -0.015 0.000 0.731 14 N CB -1.059 37.419 38.487 -0.016 0.000 0.886 14 N HN 0.237 8.496 8.380 -0.046 0.093 0.547 15 T N -1.159 113.399 114.554 0.008 0.000 2.928 15 T HA 0.142 4.502 4.350 0.016 0.000 0.296 15 T C -0.989 173.720 174.700 0.015 0.000 1.000 15 T CA -0.713 61.395 62.100 0.012 0.000 0.989 15 T CB 2.791 71.663 68.868 0.007 0.000 1.005 15 T HN -0.333 7.982 8.240 0.003 -0.073 0.442 16 A N 7.450 130.280 122.820 0.017 0.000 2.451 16 A HA 0.033 4.521 4.320 0.022 -0.155 0.266 16 A C -0.381 177.212 177.584 0.015 0.000 1.119 16 A CA -0.236 51.812 52.037 0.018 0.000 0.786 16 A CB 0.260 19.271 19.000 0.018 0.000 1.061 16 A HN 0.403 8.564 8.150 0.018 0.000 0.503 17 L N 5.437 126.669 121.223 0.015 0.000 2.464 17 L HA 0.110 4.455 4.340 0.008 0.000 0.264 17 L C 1.039 177.915 176.870 0.010 0.000 1.199 17 L CA -0.144 54.703 54.840 0.011 0.000 0.818 17 L CB 1.049 43.115 42.059 0.011 0.000 1.102 17 L HN 0.112 8.373 8.230 0.019 -0.019 0.473 18 T N -0.461 114.097 114.554 0.007 0.000 2.883 18 T HA 0.262 4.617 4.350 0.008 0.000 0.284 18 T C 0.418 175.121 174.700 0.005 0.000 1.041 18 T CA -1.486 60.618 62.100 0.006 0.000 1.007 18 T CB 1.757 70.629 68.868 0.006 0.000 1.220 18 T HN -0.100 8.144 8.240 0.006 0.000 0.552 19 L N -0.946 120.280 121.223 0.004 0.000 2.046 19 L HA -0.237 4.105 4.340 0.003 0.000 0.208 19 L C 1.238 178.109 176.870 0.002 0.000 1.077 19 L CA 3.126 57.968 54.840 0.003 0.000 0.747 19 L CB -0.232 41.829 42.059 0.003 0.000 0.896 19 L HN 0.268 8.501 8.230 0.005 0.000 0.432 20 I N -4.530 116.041 120.570 0.002 0.000 2.315 20 I HA -0.374 3.796 4.170 0.000 0.000 0.248 20 I C 1.258 177.375 176.117 -0.000 0.000 1.117 20 I CA 2.290 63.590 61.300 0.001 0.000 1.404 20 I CB -0.066 37.934 38.000 0.001 0.000 1.071 20 I HN -0.489 7.723 8.210 0.002 0.000 0.419 21 M N -2.988 116.613 119.600 0.000 0.000 2.254 21 M HA -0.266 4.213 4.480 -0.001 0.000 0.265 21 M C 0.101 176.399 176.300 -0.002 0.000 1.066 21 M CA 2.501 57.800 55.300 -0.001 0.000 1.123 21 M CB 0.825 33.425 32.600 0.001 0.000 1.388 21 M HN -0.998 7.293 8.290 0.002 0.000 0.425 22 M N -1.047 118.553 119.600 -0.001 0.000 2.108 22 M HA -0.032 4.445 4.480 -0.005 0.000 0.347 22 M C -1.758 174.539 176.300 -0.004 0.000 1.326 22 M CA 0.313 55.611 55.300 -0.003 0.000 1.126 22 M CB 0.611 33.211 32.600 -0.001 0.000 1.606 22 M HN -0.518 7.685 8.290 0.000 0.087 0.462 23 K N 6.418 126.814 120.400 -0.007 0.000 2.274 23 K HA 0.265 4.582 4.320 -0.005 0.000 0.262 23 K C -1.463 175.132 176.600 -0.009 0.000 0.961 23 K CA -1.450 54.833 56.287 -0.007 0.000 0.833 23 K CB 3.231 35.727 32.500 -0.007 0.000 1.102 23 K HN -0.202 8.043 8.250 -0.008 0.000 0.436 24 A N 7.315 130.131 122.820 -0.008 0.000 3.004 24 A HA 0.290 4.763 4.320 -0.011 -0.159 0.286 24 A C -1.028 176.550 177.584 -0.009 0.000 1.632 24 A CA -0.960 51.072 52.037 -0.009 0.000 1.339 24 A CB -0.520 18.476 19.000 -0.007 0.000 1.136 24 A HN 0.564 8.710 8.150 -0.006 0.000 0.577 25 E N 2.410 122.604 120.200 -0.011 0.000 2.214 25 E HA 0.140 4.485 4.350 -0.008 0.000 0.274 25 E C -1.058 175.535 176.600 -0.011 0.000 0.977 25 E CA -1.538 54.856 56.400 -0.010 0.000 0.827 25 E CB 2.851 32.545 29.700 -0.010 0.000 1.130 25 E HN -0.577 7.741 8.360 -0.012 0.035 0.394 26 V N 5.835 125.743 119.914 -0.010 0.000 2.223 26 V HA -0.061 4.051 4.120 -0.012 0.000 0.249 26 V C -0.642 175.445 176.094 -0.011 0.000 1.233 26 V CA 0.677 62.971 62.300 -0.011 0.000 1.131 26 V CB -1.089 30.729 31.823 -0.009 0.000 1.298 26 V HN 0.358 8.543 8.190 -0.009 0.000 0.498 27 V N 3.930 123.836 119.914 -0.013 0.000 3.159 27 V HA 0.594 4.707 4.120 -0.012 0.000 0.308 27 V C -1.275 174.809 176.094 -0.016 0.000 1.190 27 V CA -2.808 59.484 62.300 -0.013 0.000 1.037 27 V CB 3.635 35.450 31.823 -0.013 0.000 1.060 27 V HN -0.340 7.841 8.190 -0.015 0.000 0.437 28 T N -0.921 113.624 114.554 -0.015 0.000 2.927 28 T HA 0.397 4.815 4.350 -0.019 -0.080 0.281 28 T C -1.647 173.042 174.700 -0.018 0.000 0.998 28 T CA -3.017 59.073 62.100 -0.017 0.000 1.019 28 T CB -0.295 68.565 68.868 -0.014 0.000 1.061 28 T HN -0.124 8.109 8.240 -0.013 0.000 0.518 29 P HA 0.291 4.699 4.420 -0.019 0.000 0.277 29 P C -1.553 175.730 177.300 -0.028 0.000 1.240 29 P CA -1.078 62.009 63.100 -0.023 0.000 0.798 29 P CB 0.895 32.581 31.700 -0.023 0.000 0.979 30 M N -1.320 118.264 119.600 -0.027 0.000 2.869 30 M HA 0.039 4.500 4.480 -0.031 0.000 0.299 30 M C -0.480 175.794 176.300 -0.044 0.000 1.508 30 M CA 0.259 55.540 55.300 -0.032 0.000 1.551 30 M CB -1.305 31.279 32.600 -0.026 0.000 1.384 30 M HN -0.040 8.236 8.290 -0.023 0.000 0.491 31 G N 4.337 113.103 108.800 -0.056 0.000 2.620 31 G HA2 0.073 3.984 3.960 -0.083 0.000 0.200 31 G HA3 0.073 4.202 3.960 -0.092 -0.224 0.200 31 G C -0.914 173.925 174.900 -0.101 0.000 1.710 31 G CA -0.502 44.548 45.100 -0.084 0.000 0.919 31 G HN -0.153 8.107 8.290 -0.050 0.000 0.455 32 I N 1.433 121.932 120.570 -0.118 0.000 2.404 32 I HA 0.420 4.525 4.170 -0.108 0.000 0.293 32 I C -2.189 173.887 176.117 -0.068 0.000 0.992 32 I CA -3.307 57.924 61.300 -0.116 0.000 1.149 32 I CB 1.139 39.031 38.000 -0.181 0.000 1.315 32 I HN -0.449 7.692 8.210 -0.115 0.000 0.446 33 P HA 0.100 4.503 4.420 -0.029 0.000 0.286 33 P C -0.867 176.419 177.300 -0.023 0.000 1.293 33 P CA -0.768 62.314 63.100 -0.030 0.000 0.770 33 P CB 0.704 32.391 31.700 -0.021 0.000 1.206 34 A N -3.762 119.049 122.820 -0.014 0.000 2.411 34 A HA 0.056 4.371 4.320 -0.009 0.000 0.251 34 A C 1.727 179.309 177.584 -0.002 0.000 1.317 34 A CA 0.122 52.154 52.037 -0.008 0.000 0.904 34 A CB -0.678 18.317 19.000 -0.007 0.000 0.993 34 A HN 0.312 8.454 8.150 -0.014 0.000 0.504 35 E N -0.345 119.854 120.200 -0.002 0.000 2.028 35 E HA -0.220 4.132 4.350 0.003 0.000 0.191 35 E C 1.062 177.667 176.600 0.009 0.000 0.988 35 E CA 2.632 59.034 56.400 0.004 0.000 0.799 35 E CB -0.031 29.672 29.700 0.004 0.000 0.755 35 E HN 0.113 8.376 8.360 -0.006 0.094 0.447 36 E N 0.367 120.576 120.200 0.014 0.000 2.354 36 E HA 0.098 4.461 4.350 0.021 0.000 0.252 36 E C 0.012 176.624 176.600 0.021 0.000 1.330 36 E CA -0.875 55.539 56.400 0.023 0.000 1.658 36 E CB -1.146 28.577 29.700 0.039 0.000 1.460 36 E HN 0.155 8.521 8.360 0.011 0.000 0.435 37 I N 2.675 123.253 120.570 0.013 0.000 2.151 37 I HA -0.216 3.959 4.170 0.009 0.000 0.243 37 I C -0.495 175.631 176.117 0.015 0.000 1.080 37 I CA 4.790 66.097 61.300 0.011 0.000 1.339 37 I CB -2.650 35.353 38.000 0.006 0.000 1.039 37 I HN -0.600 7.528 8.210 0.010 0.088 0.409 38 P HA -0.116 4.312 4.420 0.013 0.000 0.221 38 P C 0.235 177.547 177.300 0.020 0.000 1.150 38 P CA 2.298 65.408 63.100 0.015 0.000 0.800 38 P CB -0.642 31.066 31.700 0.013 0.000 0.787 39 N N -2.956 115.759 118.700 0.026 0.000 2.251 39 N HA -0.112 4.645 4.740 0.028 0.000 0.181 39 N C 1.587 177.125 175.510 0.047 0.000 1.019 39 N CA 1.924 54.994 53.050 0.035 0.000 0.862 39 N CB 0.334 38.845 38.487 0.041 0.000 0.992 39 N HN -0.798 7.468 8.380 0.026 0.129 0.429 40 L N -1.080 120.173 121.223 0.050 0.000 2.156 40 L HA -0.128 4.266 4.340 0.090 0.000 0.208 40 L C 0.190 177.084 176.870 0.041 0.000 1.095 40 L CA 1.512 56.387 54.840 0.059 0.000 0.770 40 L CB 0.765 42.848 42.059 0.040 0.000 0.914 40 L HN 0.292 8.436 8.230 0.042 0.111 0.439 41 V N -2.765 117.166 119.914 0.028 0.000 2.788 41 V HA -0.479 3.652 4.120 0.018 0.000 0.307 41 V C 1.029 177.137 176.094 0.023 0.000 1.069 41 V CA 3.013 65.326 62.300 0.021 0.000 1.173 41 V CB -0.068 31.765 31.823 0.016 0.000 0.925 41 V HN -0.355 7.851 8.190 0.026 0.000 0.492 42 G N 5.840 114.653 108.800 0.021 0.000 2.155 42 G HA2 -0.305 3.676 3.960 0.018 0.000 0.257 42 G HA3 -0.305 3.666 3.960 0.019 0.000 0.257 42 G C -0.402 174.514 174.900 0.027 0.000 0.983 42 G CA 0.585 45.697 45.100 0.021 0.000 0.676 42 G HN 0.068 8.254 8.290 0.018 0.114 0.528 43 M N -4.478 115.142 119.600 0.034 0.000 2.240 43 M HA 0.115 4.620 4.480 0.042 0.000 0.333 43 M C -0.780 175.542 176.300 0.036 0.000 1.110 43 M CA 0.478 55.804 55.300 0.044 0.000 1.173 43 M CB 0.963 33.604 32.600 0.068 0.000 1.458 43 M HN -0.790 7.468 8.290 0.033 0.052 0.458 44 Q N 2.759 122.580 119.800 0.036 0.000 2.271 44 Q HA 0.143 4.576 4.340 0.021 -0.080 0.258 44 Q C -0.738 175.275 176.000 0.021 0.000 0.936 44 Q CA -0.965 54.853 55.803 0.026 0.000 0.909 44 Q CB 1.354 30.110 28.738 0.029 0.000 1.253 44 Q HN 0.229 8.522 8.270 0.039 0.000 0.440 45 V N -0.142 119.777 119.914 0.009 0.000 2.904 45 V HA 0.089 4.220 4.120 0.018 0.000 0.305 45 V C -0.205 175.874 176.094 -0.025 0.000 1.067 45 V CA -1.988 60.314 62.300 0.002 0.000 1.044 45 V CB 1.212 33.033 31.823 -0.003 0.000 1.050 45 V HN 0.199 8.460 8.190 0.006 -0.067 0.475 46 N N 1.445 120.128 118.700 -0.029 0.000 2.424 46 N HA -0.049 4.632 4.740 -0.098 0.000 0.178 46 N C -0.866 174.601 175.510 -0.071 0.000 1.060 46 N CA 2.131 55.142 53.050 -0.065 0.000 0.901 46 N CB 0.881 39.341 38.487 -0.044 0.000 0.979 46 N HN 0.190 8.563 8.380 -0.010 0.000 0.451 47 R N -3.756 116.716 120.500 -0.046 0.000 2.929 47 R HA 0.277 4.585 4.340 -0.054 0.000 0.259 47 R C -1.963 174.319 176.300 -0.030 0.000 1.141 47 R CA -1.959 54.115 56.100 -0.042 0.000 0.991 47 R CB 2.089 32.369 30.300 -0.034 0.000 1.287 47 R HN -0.923 7.293 8.270 -0.033 0.035 0.450 48 A N 0.068 122.873 122.820 -0.025 0.000 2.409 48 A HA 0.061 4.522 4.320 -0.017 -0.151 0.262 48 A C -0.711 176.864 177.584 -0.015 0.000 1.113 48 A CA 0.089 52.115 52.037 -0.018 0.000 0.790 48 A CB 0.341 19.332 19.000 -0.015 0.000 1.046 48 A HN 0.363 8.498 8.150 -0.026 0.000 0.496 49 V N 5.461 125.368 119.914 -0.012 0.000 2.398 49 V HA 0.448 4.560 4.120 -0.012 0.000 0.286 49 V C -1.243 174.846 176.094 -0.010 0.000 1.026 49 V CA -2.751 59.542 62.300 -0.011 0.000 0.868 49 V CB 2.100 33.917 31.823 -0.010 0.000 0.982 49 V HN 0.770 8.835 8.190 -0.011 0.118 0.443 50 P HA 0.085 4.500 4.420 -0.008 0.000 0.293 50 P C -0.894 176.401 177.300 -0.009 0.000 1.298 50 P CA -1.155 61.940 63.100 -0.009 0.000 0.757 50 P CB 0.630 32.325 31.700 -0.009 0.000 1.262 51 L N -2.243 118.976 121.223 -0.008 0.000 2.371 51 L HA -0.366 4.144 4.340 -0.007 -0.173 0.272 51 L C 1.138 178.003 176.870 -0.009 0.000 1.124 51 L CA 0.875 55.711 54.840 -0.007 0.000 0.816 51 L CB 0.632 42.688 42.059 -0.006 0.000 1.129 51 L HN -0.101 8.125 8.230 -0.007 0.000 0.448 52 G N 3.180 111.975 108.800 -0.009 0.000 2.246 52 G HA2 -0.367 3.687 3.960 -0.010 0.000 0.273 52 G HA3 -0.367 3.588 3.960 -0.010 0.000 0.273 52 G C -0.565 174.327 174.900 -0.013 0.000 1.055 52 G CA 0.554 45.648 45.100 -0.010 0.000 0.851 52 G HN 0.174 8.459 8.290 -0.008 0.000 0.500 53 T N 1.996 116.542 114.554 -0.014 0.000 2.749 53 T HA 0.013 4.352 4.350 -0.017 0.000 0.295 53 T C -0.431 174.256 174.700 -0.022 0.000 0.936 53 T CA 0.810 62.900 62.100 -0.017 0.000 1.060 53 T CB 0.538 69.397 68.868 -0.016 0.000 0.904 53 T HN -0.682 7.551 8.240 -0.012 0.000 0.500 54 T N 6.006 120.544 114.554 -0.026 0.000 2.813 54 T HA -0.126 4.308 4.350 -0.031 -0.103 0.297 54 T C -0.601 174.071 174.700 -0.046 0.000 1.036 54 T CA 0.202 62.281 62.100 -0.034 0.000 1.044 54 T CB 0.855 69.702 68.868 -0.036 0.000 0.993 54 T HN 0.349 8.575 8.240 -0.025 0.000 0.535 55 L N 4.730 125.918 121.223 -0.059 0.000 2.485 55 L HA 0.051 4.350 4.340 -0.067 0.000 0.279 55 L C -1.584 175.213 176.870 -0.121 0.000 1.124 55 L CA -0.322 54.467 54.840 -0.085 0.000 0.888 55 L CB -0.997 41.005 42.059 -0.096 0.000 1.217 55 L HN 0.138 8.335 8.230 -0.055 0.000 0.464 56 M N 6.450 125.986 119.600 -0.107 0.000 2.238 56 M HA 0.442 4.848 4.480 -0.123 0.000 0.350 56 M C -1.514 174.691 176.300 -0.157 0.000 1.138 56 M CA -2.222 53.010 55.300 -0.113 0.000 1.040 56 M CB 1.714 34.279 32.600 -0.058 0.000 1.639 56 M HN 0.066 8.310 8.290 -0.077 0.000 0.451 57 P HA -0.067 3.999 4.420 -0.589 0.000 0.222 57 P C -0.332 177.026 177.300 0.096 0.000 1.153 57 P CA 1.977 64.938 63.100 -0.232 0.000 0.798 57 P CB 0.320 31.879 31.700 -0.235 0.000 0.796 58 D N -4.090 116.329 120.400 0.033 0.000 2.224 58 D HA -0.185 4.499 4.640 0.073 0.000 0.205 58 D C 1.533 177.860 176.300 0.046 0.000 0.965 58 D CA 1.688 55.718 54.000 0.049 0.000 0.852 58 D CB -0.020 40.790 40.800 0.017 0.000 0.947 58 D HN -0.026 8.311 8.370 -0.016 0.024 0.494 59 M N -2.763 116.855 119.600 0.030 0.000 2.334 59 M HA -0.119 4.369 4.480 0.013 0.000 0.266 59 M C -0.289 176.042 176.300 0.051 0.000 1.082 59 M CA 2.247 57.561 55.300 0.023 0.000 1.141 59 M CB 1.168 33.769 32.600 0.002 0.000 1.380 59 M HN -0.755 7.521 8.290 0.010 0.020 0.440 60 V N -2.523 117.456 119.914 0.108 0.000 2.472 60 V HA 0.051 4.231 4.120 0.100 0.000 0.290 60 V C 0.016 176.239 176.094 0.215 0.000 1.037 60 V CA -0.575 61.830 62.300 0.174 0.000 0.908 60 V CB 0.645 32.621 31.823 0.255 0.000 0.985 60 V HN -0.732 7.521 8.190 0.105 0.000 0.454 61 K N 5.002 125.452 120.400 0.084 0.000 2.011 61 K HA -0.112 4.210 4.320 0.004 0.000 0.216 61 K C 0.607 177.099 176.600 -0.178 0.000 1.026 61 K CA 1.225 57.505 56.287 -0.011 0.000 0.987 61 K CB 0.547 33.034 32.500 -0.021 0.000 0.907 61 K HN -0.143 8.226 8.250 0.061 -0.083 0.448 62 N N -0.947 117.639 118.700 -0.190 0.000 2.719 62 N HA -0.028 4.369 4.740 -0.571 0.000 0.243 62 N C -0.067 175.280 175.510 -0.273 0.000 1.104 62 N CA -0.310 52.535 53.050 -0.341 0.000 0.981 62 N CB -0.403 37.977 38.487 -0.178 0.000 1.290 62 N HN -0.474 7.847 8.380 -0.098 0.000 0.513 63 Y N 0.128 120.427 120.300 -0.001 0.000 2.220 63 Y HA -0.211 4.339 4.550 -0.000 0.000 0.291 63 Y C -0.400 175.500 175.900 0.000 0.000 1.129 63 Y CA 0.779 58.878 58.100 -0.001 0.000 1.161 63 Y CB 0.186 38.645 38.460 -0.003 0.000 0.997 63 Y HN -0.641 6.716 8.280 -1.539 0.000 0.522 64 E N -4.966 115.273 120.200 0.065 0.000 2.402 64 E HA 0.038 4.410 4.350 0.036 0.000 0.270 64 E C -1.334 175.274 176.600 0.013 0.000 1.131 64 E CA -0.736 55.713 56.400 0.081 0.000 0.884 64 E CB 1.182 30.991 29.700 0.181 0.000 1.564 64 E HN -0.915 7.268 8.360 -0.295 0.000 0.456 65 D N 1.821 122.238 120.400 0.029 0.000 2.845 65 D HA 0.153 4.782 4.640 -0.019 0.000 0.235 65 D C -0.040 176.289 176.300 0.047 0.000 1.158 65 D CA 0.398 54.406 54.000 0.013 0.000 0.990 65 D CB -1.011 39.794 40.800 0.009 0.000 1.094 65 D HN 0.203 8.597 8.370 0.040 0.000 0.486 66 G N -0.383 108.472 108.800 0.091 0.000 2.421 66 G HA2 -0.111 3.958 3.960 0.092 0.000 0.217 66 G HA3 -0.111 3.960 3.960 0.186 0.000 0.217 66 G C -0.100 174.841 174.900 0.070 0.000 1.143 66 G CA 0.552 45.721 45.100 0.115 0.000 0.784 66 G HN -0.535 7.749 8.290 0.098 0.065 0.541 67 T N -2.132 112.450 114.554 0.048 0.000 2.919 67 T HA -0.048 4.323 4.350 0.035 0.000 0.302 67 T C 0.701 175.412 174.700 0.019 0.000 1.031 67 T CA -0.208 61.909 62.100 0.028 0.000 1.127 67 T CB 0.311 69.186 68.868 0.011 0.000 0.952 67 T HN -0.547 7.696 8.240 0.037 0.020 0.540 68 T N 1.896 116.460 114.554 0.017 0.000 2.914 68 T HA -0.054 4.304 4.350 0.013 0.000 0.240 68 T C 0.753 175.457 174.700 0.008 0.000 1.025 68 T CA 0.445 62.553 62.100 0.012 0.000 1.198 68 T CB 0.037 68.913 68.868 0.013 0.000 0.892 68 T HN -0.182 8.070 8.240 0.019 0.000 0.417 69 S N 3.341 119.045 115.700 0.007 0.000 2.545 69 S HA 0.245 4.717 4.470 0.004 0.000 0.275 69 S C -0.990 173.612 174.600 0.003 0.000 1.299 69 S CA -2.005 56.198 58.200 0.005 0.000 1.048 69 S CB 1.016 64.219 63.200 0.005 0.000 0.938 69 S HN -0.252 8.064 8.310 0.009 0.000 0.496 70 P HA 0.046 4.463 4.420 -0.005 0.000 0.196 70 P C 0.758 178.057 177.300 -0.001 0.000 1.065 70 P CA 0.362 63.461 63.100 -0.002 0.000 0.803 70 P CB 0.355 32.053 31.700 -0.003 0.000 0.673 71 G N -1.532 107.268 108.800 0.000 0.000 5.306 71 G HA2 -0.318 3.643 3.960 0.003 0.000 0.318 71 G HA3 -0.318 3.643 3.960 0.003 0.000 0.318 71 G C 0.688 175.589 174.900 0.001 0.000 1.413 71 G CA 1.119 46.221 45.100 0.002 0.000 0.981 71 G HN 0.000 8.291 8.290 0.000 0.000 0.788 72 L N 4.739 125.962 121.223 0.000 0.000 2.727 72 L HA 0.097 4.437 4.340 0.001 0.000 0.237 72 L C -0.679 176.187 176.870 -0.007 0.000 1.370 72 L CA -1.368 53.471 54.840 -0.002 0.000 1.248 72 L CB -1.636 40.422 42.059 -0.001 0.000 1.556 72 L HN -0.283 7.922 8.230 0.000 0.025 0.420 73 K N 0.878 121.274 120.400 -0.007 0.000 2.310 73 K HA 0.115 4.562 4.320 -0.019 -0.139 0.290 73 K C -0.765 175.827 176.600 -0.014 0.000 1.077 73 K CA -0.863 55.416 56.287 -0.013 0.000 0.922 73 K CB -0.364 32.130 32.500 -0.010 0.000 1.057 73 K HN -0.493 7.673 8.250 -0.003 0.082 0.479 74 S N 2.906 118.593 115.700 -0.022 0.000 2.617 74 S HA 0.147 4.606 4.470 -0.019 0.000 0.283 74 S C -0.523 174.059 174.600 -0.029 0.000 1.189 74 S CA -1.100 57.084 58.200 -0.026 0.000 1.036 74 S CB 1.833 65.013 63.200 -0.034 0.000 1.014 74 S HN -0.161 8.132 8.310 -0.028 0.000 0.522 75 V N 2.691 122.587 119.914 -0.028 0.000 2.585 75 V HA -0.074 4.034 4.120 -0.020 0.000 0.296 75 V C -1.454 174.620 176.094 -0.034 0.000 1.035 75 V CA 1.426 63.711 62.300 -0.026 0.000 1.084 75 V CB -0.187 31.623 31.823 -0.022 0.000 0.953 75 V HN 0.212 8.384 8.190 -0.029 0.000 0.483 76 V N 7.268 127.164 119.914 -0.030 0.000 2.656 76 V HA 0.474 4.726 4.120 -0.031 -0.151 0.307 76 V C -1.480 174.601 176.094 -0.021 0.000 1.051 76 V CA -2.465 59.817 62.300 -0.031 0.000 0.893 76 V CB 4.057 35.855 31.823 -0.043 0.000 0.999 76 V HN 0.016 8.064 8.190 -0.026 0.127 0.426 77 A N 7.434 130.246 122.820 -0.013 0.000 2.544 77 A HA 0.215 4.642 4.320 -0.010 -0.114 0.301 77 A C 0.145 177.727 177.584 -0.002 0.000 1.368 77 A CA -0.442 51.591 52.037 -0.007 0.000 1.045 77 A CB -0.539 18.460 19.000 -0.001 0.000 1.129 77 A HN 0.803 8.947 8.150 -0.011 0.000 0.540 78 N N 3.664 122.359 118.700 -0.007 0.000 2.104 78 N HA -0.344 4.739 4.740 -0.010 -0.349 0.190 78 N C -0.111 175.401 175.510 0.004 0.000 1.024 78 N CA 3.461 56.508 53.050 -0.005 0.000 0.853 78 N CB 0.568 39.050 38.487 -0.008 0.000 1.008 78 N HN -0.240 8.133 8.380 -0.010 0.000 0.424 79 Q N -3.007 116.795 119.800 0.003 0.000 2.385 79 Q HA 0.061 4.408 4.340 0.013 0.000 0.262 79 Q C -1.197 174.807 176.000 0.006 0.000 1.050 79 Q CA -1.177 54.630 55.803 0.006 0.000 0.903 79 Q CB 2.971 31.709 28.738 0.000 0.000 1.325 79 Q HN -0.616 7.653 8.270 -0.002 0.000 0.485 80 L N 0.667 121.892 121.223 0.004 0.000 2.319 80 L HA -0.049 4.410 4.340 -0.012 -0.126 0.280 80 L C -0.644 176.198 176.870 -0.047 0.000 1.099 80 L CA -0.276 54.554 54.840 -0.017 0.000 0.828 80 L CB 0.640 42.697 42.059 -0.003 0.000 1.150 80 L HN 0.161 8.395 8.230 0.007 0.000 0.442 81 I N 6.413 126.936 120.570 -0.080 0.000 2.436 81 I HA 0.442 4.578 4.170 -0.058 0.000 0.289 81 I C -2.352 173.695 176.117 -0.117 0.000 1.010 81 I CA -3.594 57.660 61.300 -0.077 0.000 1.098 81 I CB 3.634 41.599 38.000 -0.059 0.000 1.266 81 I HN -0.113 7.932 8.210 -0.101 0.105 0.434 82 P HA 0.095 4.431 4.420 -0.140 0.000 0.274 82 P C -1.205 176.042 177.300 -0.089 0.000 1.237 82 P CA -0.898 62.141 63.100 -0.102 0.000 0.793 82 P CB 0.560 32.220 31.700 -0.067 0.000 0.977 83 I N -2.017 118.499 120.570 -0.090 0.000 2.932 83 I HA -0.540 3.828 4.170 -0.069 -0.240 0.295 83 I C 0.378 176.469 176.117 -0.043 0.000 1.227 83 I CA 1.196 62.457 61.300 -0.065 0.000 1.429 83 I CB 0.099 38.066 38.000 -0.055 0.000 1.339 83 I HN -0.166 7.983 8.210 -0.102 0.000 0.589 84 N N 0.414 119.095 118.700 -0.032 0.000 2.608 84 N HA -0.401 4.493 4.740 -0.015 -0.163 0.273 84 N C -1.925 173.572 175.510 -0.021 0.000 1.133 84 N CA 1.199 54.236 53.050 -0.021 0.000 0.726 84 N CB -0.448 38.029 38.487 -0.017 0.000 0.890 84 N HN 0.000 8.361 8.380 -0.032 0.000 0.548 85 T N -0.269 114.271 114.554 -0.022 0.000 3.011 85 T HA 0.128 4.468 4.350 -0.017 0.000 0.303 85 T C -1.455 173.237 174.700 -0.014 0.000 0.997 85 T CA -0.022 62.066 62.100 -0.020 0.000 1.007 85 T CB 2.903 71.754 68.868 -0.029 0.000 1.017 85 T HN -0.700 7.603 8.240 -0.022 -0.076 0.443 86 A N 8.034 130.848 122.820 -0.009 0.000 2.639 86 A HA -0.074 4.409 4.320 -0.002 -0.165 0.295 86 A C -0.055 177.526 177.584 -0.006 0.000 1.443 86 A CA 0.112 52.146 52.037 -0.005 0.000 1.117 86 A CB -1.258 17.740 19.000 -0.003 0.000 1.098 86 A HN 0.335 8.480 8.150 -0.010 0.000 0.552 87 L N 1.111 122.331 121.223 -0.006 0.000 2.334 87 L HA 0.496 4.831 4.340 -0.008 0.000 0.277 87 L C -0.658 176.211 176.870 -0.001 0.000 1.075 87 L CA -0.859 53.977 54.840 -0.007 0.000 0.804 87 L CB 1.201 43.254 42.059 -0.011 0.000 1.174 87 L HN -0.545 7.682 8.230 -0.005 0.000 0.438 88 T N -0.164 114.389 114.554 -0.002 0.000 2.768 88 T HA 0.223 4.653 4.350 0.004 -0.078 0.268 88 T C 1.106 175.807 174.700 0.001 0.000 0.969 88 T CA -1.983 60.117 62.100 0.001 0.000 1.008 88 T CB 2.220 71.088 68.868 0.001 0.000 1.371 88 T HN -0.268 7.970 8.240 -0.004 0.000 0.587 89 L N -5.772 115.452 121.223 0.002 0.000 2.261 89 L HA -0.083 4.258 4.340 0.001 0.000 0.216 89 L C 0.529 177.398 176.870 -0.002 0.000 1.114 89 L CA 2.705 57.546 54.840 0.001 0.000 0.777 89 L CB -0.974 41.086 42.059 0.002 0.000 0.910 89 L HN 0.196 8.428 8.230 0.003 0.000 0.440 90 V N -1.576 118.337 119.914 -0.002 0.000 2.255 90 V HA -0.430 3.688 4.120 -0.002 0.000 0.247 90 V C 1.811 177.902 176.094 -0.004 0.000 1.051 90 V CA 3.192 65.490 62.300 -0.003 0.000 1.018 90 V CB -0.030 31.791 31.823 -0.003 0.000 0.641 90 V HN -0.638 7.511 8.190 -0.001 0.041 0.445 91 M N -3.351 116.246 119.600 -0.005 0.000 2.476 91 M HA -0.137 4.339 4.480 -0.006 0.000 0.262 91 M C -0.375 175.920 176.300 -0.008 0.000 1.111 91 M CA 1.411 56.707 55.300 -0.007 0.000 1.127 91 M CB 1.040 33.635 32.600 -0.009 0.000 1.376 91 M HN -0.737 7.550 8.290 -0.005 0.000 0.465 92 M N -0.685 118.911 119.600 -0.007 0.000 2.146 92 M HA 0.014 4.615 4.480 -0.011 -0.127 0.357 92 M C -0.883 175.411 176.300 -0.009 0.000 1.261 92 M CA 0.597 55.892 55.300 -0.008 0.000 1.106 92 M CB 1.118 33.715 32.600 -0.005 0.000 1.612 92 M HN -0.725 7.446 8.290 -0.005 0.116 0.470 93 K N 5.022 125.414 120.400 -0.014 0.000 2.521 93 K HA 0.284 4.597 4.320 -0.012 0.000 0.248 93 K C -1.710 174.878 176.600 -0.020 0.000 0.978 93 K CA -1.396 54.882 56.287 -0.016 0.000 0.947 93 K CB 1.772 34.261 32.500 -0.020 0.000 1.165 93 K HN 0.776 8.903 8.250 -0.016 0.114 0.445 94 A N 6.767 129.578 122.820 -0.015 0.000 2.666 94 A HA 0.056 4.487 4.320 -0.020 -0.123 0.301 94 A C -0.322 177.251 177.584 -0.019 0.000 1.470 94 A CA -0.333 51.694 52.037 -0.016 0.000 1.159 94 A CB -0.120 18.876 19.000 -0.007 0.000 1.116 94 A HN 0.672 8.816 8.150 -0.011 0.000 0.548 95 E N 2.031 122.214 120.200 -0.029 0.000 2.320 95 E HA 0.241 4.577 4.350 -0.024 0.000 0.264 95 E C -1.367 175.211 176.600 -0.037 0.000 0.923 95 E CA -2.580 53.801 56.400 -0.032 0.000 0.796 95 E CB 2.700 32.374 29.700 -0.043 0.000 1.262 95 E HN -0.551 7.788 8.360 -0.035 0.000 0.428 96 E N 1.422 121.603 120.200 -0.032 0.000 1.985 96 E HA -0.035 4.497 4.350 -0.025 -0.197 0.268 96 E C -1.293 175.278 176.600 -0.048 0.000 1.219 96 E CA 0.539 56.921 56.400 -0.029 0.000 0.942 96 E CB -0.899 28.791 29.700 -0.016 0.000 1.045 96 E HN 0.328 8.671 8.360 -0.027 0.000 0.413 97 V N 4.494 124.375 119.914 -0.055 0.000 3.188 97 V HA 0.296 4.365 4.120 -0.085 0.000 0.305 97 V C -2.574 173.489 176.094 -0.052 0.000 1.232 97 V CA -2.046 60.206 62.300 -0.081 0.000 1.043 97 V CB 3.923 35.669 31.823 -0.128 0.000 1.068 97 V HN -0.354 7.809 8.190 -0.044 0.000 0.439 98 S N 5.153 120.826 115.700 -0.044 0.000 2.593 98 S HA 0.463 4.922 4.470 -0.019 0.000 0.297 98 S C -1.596 172.991 174.600 -0.021 0.000 1.112 98 S CA -2.242 55.947 58.200 -0.019 0.000 1.043 98 S CB 0.335 63.539 63.200 0.007 0.000 1.054 98 S HN 0.190 8.466 8.310 -0.056 0.000 0.516 99 P HA 0.120 4.536 4.420 -0.007 0.000 0.279 99 P C -1.849 175.437 177.300 -0.023 0.000 1.282 99 P CA -0.510 62.581 63.100 -0.014 0.000 0.788 99 P CB 0.722 32.416 31.700 -0.012 0.000 1.139 100 K N -0.760 119.629 120.400 -0.019 0.000 2.206 100 K HA 0.122 4.425 4.320 -0.028 0.000 0.268 100 K C -0.600 175.980 176.600 -0.033 0.000 1.111 100 K CA -0.689 55.583 56.287 -0.024 0.000 0.955 100 K CB -1.577 30.915 32.500 -0.014 0.000 1.406 100 K HN -0.075 8.166 8.250 -0.014 0.000 0.427 101 G N 2.945 111.716 108.800 -0.049 0.000 2.561 101 G HA2 -0.023 3.896 3.960 -0.068 0.000 0.208 101 G HA3 -0.023 4.125 3.960 -0.087 -0.240 0.208 101 G C -0.750 174.087 174.900 -0.104 0.000 1.510 101 G CA -0.065 44.989 45.100 -0.077 0.000 0.941 101 G HN -0.245 8.016 8.290 -0.047 0.000 0.478 102 I N 1.975 122.462 120.570 -0.139 0.000 2.354 102 I HA 0.413 4.500 4.170 -0.138 0.000 0.292 102 I C -2.194 173.890 176.117 -0.055 0.000 0.989 102 I CA -3.131 58.074 61.300 -0.159 0.000 1.188 102 I CB 1.515 39.308 38.000 -0.345 0.000 1.342 102 I HN 0.034 8.165 8.210 -0.130 0.000 0.457 103 P HA 0.219 4.640 4.420 0.001 0.000 0.275 103 P C 0.097 177.417 177.300 0.033 0.000 1.266 103 P CA -0.840 62.270 63.100 0.017 0.000 0.793 103 P CB 0.763 32.482 31.700 0.032 0.000 1.074 104 S N -0.845 114.870 115.700 0.025 0.000 2.582 104 S HA 0.068 4.559 4.470 0.035 0.000 0.249 104 S C 0.594 175.214 174.600 0.034 0.000 1.072 104 S CA -0.210 58.007 58.200 0.029 0.000 1.115 104 S CB -0.526 62.682 63.200 0.014 0.000 0.790 104 S HN 0.161 8.481 8.310 0.017 0.000 0.459 105 E N 0.108 120.337 120.200 0.047 0.000 2.140 105 E HA -0.017 4.349 4.350 0.027 0.000 0.191 105 E C 0.759 177.382 176.600 0.038 0.000 0.973 105 E CA 1.346 57.769 56.400 0.038 0.000 0.829 105 E CB -0.142 29.583 29.700 0.041 0.000 0.781 105 E HN 0.158 8.462 8.360 0.061 0.093 0.466 106 E N -1.326 118.910 120.200 0.061 0.000 2.501 106 E HA 0.135 4.496 4.350 0.019 0.000 0.200 106 E C 0.624 177.257 176.600 0.056 0.000 1.016 106 E CA -0.490 55.936 56.400 0.044 0.000 0.921 106 E CB 0.965 30.685 29.700 0.034 0.000 1.034 106 E HN 0.273 8.689 8.360 0.093 0.000 0.468 107 I N 0.751 121.357 120.570 0.059 0.000 2.361 107 I HA -0.430 3.778 4.170 0.064 0.000 0.251 107 I C 0.760 176.896 176.117 0.030 0.000 1.133 107 I CA 2.199 63.528 61.300 0.049 0.000 1.413 107 I CB 0.179 38.200 38.000 0.036 0.000 1.073 107 I HN -0.212 7.966 8.210 0.056 0.066 0.424 108 S N -2.806 112.907 115.700 0.022 0.000 2.383 108 S HA -0.314 4.163 4.470 0.011 0.000 0.229 108 S C 1.813 176.420 174.600 0.011 0.000 1.030 108 S CA 2.822 61.030 58.200 0.013 0.000 1.002 108 S CB -0.531 62.674 63.200 0.009 0.000 0.829 108 S HN 0.099 8.407 8.310 0.023 0.015 0.467 109 K N -0.702 119.704 120.400 0.010 0.000 2.243 109 K HA -0.060 4.260 4.320 0.000 0.000 0.201 109 K C 1.316 177.922 176.600 0.010 0.000 1.051 109 K CA 1.506 57.795 56.287 0.003 0.000 0.970 109 K CB 0.451 32.946 32.500 -0.008 0.000 0.755 109 K HN -0.552 7.594 8.250 0.014 0.112 0.465 110 L N -2.342 118.896 121.223 0.025 0.000 2.628 110 L HA 0.074 4.431 4.340 0.029 0.000 0.229 110 L C -0.483 176.404 176.870 0.029 0.000 1.137 110 L CA -0.561 54.301 54.840 0.036 0.000 0.909 110 L CB 0.004 42.107 42.059 0.074 0.000 1.137 110 L HN -0.588 7.553 8.230 0.031 0.108 0.470 111 V N 0.116 120.042 119.914 0.020 0.000 2.509 111 V HA -0.369 3.760 4.120 0.015 0.000 0.297 111 V C 0.827 176.927 176.094 0.010 0.000 1.014 111 V CA 2.382 64.691 62.300 0.014 0.000 1.127 111 V CB -0.810 31.019 31.823 0.010 0.000 0.925 111 V HN -0.595 7.540 8.190 0.018 0.066 0.480 112 G N 7.163 115.968 108.800 0.008 0.000 2.160 112 G HA2 -0.291 3.658 3.960 0.002 0.000 0.244 112 G HA3 -0.291 3.671 3.960 0.004 0.000 0.244 112 G C -1.211 173.693 174.900 0.007 0.000 1.022 112 G CA 0.157 45.260 45.100 0.005 0.000 0.741 112 G HN 0.153 8.448 8.290 0.009 0.000 0.508 113 M N -3.471 116.136 119.600 0.012 0.000 2.250 113 M HA 0.259 4.747 4.480 0.013 0.000 0.344 113 M C -0.705 175.601 176.300 0.010 0.000 1.150 113 M CA -0.678 54.631 55.300 0.015 0.000 1.147 113 M CB 0.957 33.575 32.600 0.030 0.000 1.498 113 M HN -0.762 7.537 8.290 0.015 0.000 0.461 114 Q N 1.694 121.499 119.800 0.008 0.000 2.279 114 Q HA -0.043 4.442 4.340 -0.003 -0.148 0.256 114 Q C -0.438 175.564 176.000 0.003 0.000 0.937 114 Q CA -0.549 55.255 55.803 0.002 0.000 0.933 114 Q CB 0.457 29.195 28.738 0.000 0.000 1.189 114 Q HN 0.109 8.385 8.270 0.010 0.000 0.417 115 V N 4.586 124.497 119.914 -0.005 0.000 2.881 115 V HA -0.017 4.106 4.120 0.004 0.000 0.303 115 V C -0.955 175.134 176.094 -0.009 0.000 1.070 115 V CA -1.190 61.106 62.300 -0.007 0.000 1.074 115 V CB 1.985 33.796 31.823 -0.021 0.000 1.012 115 V HN -0.427 7.756 8.190 -0.011 0.000 0.482 116 N N 4.173 122.870 118.700 -0.004 0.000 2.299 116 N HA -0.063 4.674 4.740 -0.005 0.000 0.187 116 N C -1.539 173.965 175.510 -0.011 0.000 1.099 116 N CA 0.889 53.937 53.050 -0.004 0.000 0.867 116 N CB 0.623 39.114 38.487 0.006 0.000 0.974 116 N HN 0.504 8.884 8.380 0.000 0.000 0.477 117 R N -2.412 118.077 120.500 -0.018 0.000 2.919 117 R HA 0.154 4.483 4.340 -0.018 0.000 0.260 117 R C -1.351 174.913 176.300 -0.060 0.000 1.067 117 R CA -1.701 54.384 56.100 -0.024 0.000 1.003 117 R CB 3.566 33.862 30.300 -0.006 0.000 1.192 117 R HN -0.709 7.501 8.270 -0.019 0.049 0.488 118 A N 0.371 123.137 122.820 -0.090 0.000 2.363 118 A HA -0.044 4.250 4.320 -0.183 -0.083 0.270 118 A C -1.067 176.335 177.584 -0.303 0.000 1.121 118 A CA -0.097 51.814 52.037 -0.211 0.000 0.800 118 A CB 0.552 19.397 19.000 -0.259 0.000 1.052 118 A HN 0.219 8.336 8.150 -0.055 0.000 0.493 119 V N 2.819 122.538 119.914 -0.326 0.000 2.513 119 V HA 0.149 4.187 4.120 -0.138 0.000 0.299 119 V C -0.439 175.421 176.094 -0.391 0.000 1.035 119 V CA -0.937 61.214 62.300 -0.249 0.000 0.889 119 V CB 2.087 33.844 31.823 -0.111 0.000 0.988 119 V HN 0.282 8.306 8.190 -0.278 0.000 0.440 120 Y N 4.003 124.296 120.300 -0.011 0.000 2.771 120 Y HA 0.266 4.813 4.550 -0.006 0.000 0.359 120 Y C 0.866 176.760 175.900 -0.010 0.000 1.247 120 Y CA -0.683 57.412 58.100 -0.008 0.000 1.324 120 Y CB 1.066 39.522 38.460 -0.007 0.000 1.539 120 Y HN -0.420 7.962 8.280 0.169 0.000 0.698 121 L N -0.810 120.527 121.223 0.191 0.000 2.491 121 L HA -0.123 4.144 4.340 0.060 0.109 0.164 121 L C 0.653 177.560 176.870 0.062 0.000 0.979 121 L CA 0.365 55.258 54.840 0.088 0.000 1.124 121 L CB 0.105 42.209 42.059 0.075 0.000 1.685 121 L HN 0.286 8.672 8.230 0.260 0.000 0.467 122 D N 0.041 120.460 120.400 0.030 0.000 2.552 122 D HA -0.342 4.376 4.640 -0.004 -0.079 0.274 122 D C -0.688 175.614 176.300 0.003 0.000 1.406 122 D CA 1.941 55.942 54.000 0.003 0.000 1.311 122 D CB -1.230 39.560 40.800 -0.017 0.000 1.146 122 D HN 0.030 8.416 8.370 0.028 0.000 0.541 123 Q N 2.345 122.155 119.800 0.017 0.000 2.377 123 Q HA 0.294 4.638 4.340 0.006 0.000 0.271 123 Q C -1.402 174.595 176.000 -0.005 0.000 1.077 123 Q CA -1.585 54.229 55.803 0.019 0.000 0.820 123 Q CB 3.671 32.453 28.738 0.073 0.000 1.347 123 Q HN -0.220 8.057 8.270 0.020 0.006 0.444 124 T N 5.508 120.051 114.554 -0.017 0.000 2.851 124 T HA -0.079 4.248 4.350 -0.038 0.000 0.298 124 T C -0.207 174.473 174.700 -0.033 0.000 0.977 124 T CA 1.270 63.350 62.100 -0.032 0.000 1.126 124 T CB 0.294 69.141 68.868 -0.036 0.000 0.916 124 T HN 0.247 8.478 8.240 -0.014 0.000 0.529 125 L N 6.820 128.014 121.223 -0.048 0.000 2.367 125 L HA 0.185 4.494 4.340 -0.052 0.000 0.275 125 L C -1.573 175.234 176.870 -0.105 0.000 1.129 125 L CA 0.216 55.015 54.840 -0.068 0.000 0.839 125 L CB 1.062 43.076 42.059 -0.074 0.000 1.133 125 L HN 0.680 8.881 8.230 -0.048 0.000 0.453 126 M N 3.925 123.458 119.600 -0.112 0.000 2.602 126 M HA 0.415 4.803 4.480 -0.153 0.000 0.312 126 M C -1.439 174.739 176.300 -0.203 0.000 1.181 126 M CA -2.675 52.542 55.300 -0.138 0.000 0.910 126 M CB 1.638 34.194 32.600 -0.074 0.000 1.723 126 M HN 0.140 8.377 8.290 -0.087 0.000 0.459 127 P HA -0.061 4.084 4.420 -0.458 0.000 0.222 127 P C -0.370 176.883 177.300 -0.079 0.000 1.153 127 P CA 2.011 64.951 63.100 -0.267 0.000 0.798 127 P CB 0.171 31.754 31.700 -0.196 0.000 0.796 128 D N -3.692 116.676 120.400 -0.053 0.000 2.224 128 D HA -0.173 4.469 4.640 0.003 0.000 0.205 128 D C 1.423 177.717 176.300 -0.010 0.000 0.965 128 D CA 2.373 56.365 54.000 -0.014 0.000 0.852 128 D CB -0.157 40.636 40.800 -0.012 0.000 0.947 128 D HN 0.141 8.444 8.370 -0.068 0.027 0.494 129 M N -1.628 117.957 119.600 -0.025 0.000 2.248 129 M HA -0.109 4.371 4.480 0.001 0.000 0.265 129 M C -0.025 176.270 176.300 -0.008 0.000 1.079 129 M CA 2.171 57.463 55.300 -0.012 0.000 1.150 129 M CB 1.213 33.803 32.600 -0.017 0.000 1.366 129 M HN -0.853 7.385 8.290 -0.048 0.023 0.433 130 V N -0.450 119.453 119.914 -0.019 0.000 2.368 130 V HA -0.074 4.056 4.120 0.016 0.000 0.266 130 V C 0.037 176.165 176.094 0.057 0.000 1.045 130 V CA -0.197 62.112 62.300 0.016 0.000 0.899 130 V CB -0.190 31.637 31.823 0.008 0.000 1.006 130 V HN -0.645 7.513 8.190 -0.053 0.000 0.470 131 K N 7.512 127.942 120.400 0.051 0.000 2.365 131 K HA -0.067 4.290 4.320 0.062 0.000 0.197 131 K C 0.359 177.002 176.600 0.071 0.000 1.042 131 K CA 2.154 58.475 56.287 0.057 0.000 0.987 131 K CB 0.009 32.530 32.500 0.034 0.000 0.779 131 K HN 0.376 8.647 8.250 0.036 0.000 0.484 132 N N -2.114 116.633 118.700 0.079 0.000 2.320 132 N HA 0.039 4.807 4.740 0.046 0.000 0.237 132 N C -1.512 174.062 175.510 0.107 0.000 1.129 132 N CA -0.301 52.790 53.050 0.067 0.000 0.854 132 N CB -0.074 38.441 38.487 0.045 0.000 1.083 132 N HN -0.386 7.999 8.380 0.076 0.041 0.504 133 Y N 0.225 120.524 120.300 -0.002 0.000 2.326 133 Y HA -0.013 4.536 4.550 -0.002 0.000 0.333 133 Y C -0.278 175.621 175.900 -0.001 0.000 1.240 133 Y CA -0.437 57.663 58.100 -0.001 0.000 1.365 133 Y CB 1.158 39.617 38.460 -0.000 0.000 1.289 133 Y HN -0.736 7.601 8.280 0.235 0.085 0.548 134 E N 0.000 119.689 120.200 -0.852 0.000 2.725 134 E HA 0.000 4.156 4.350 -0.323 0.000 0.291 134 E CA 0.000 56.037 56.400 -0.605 0.000 0.976 134 E CB 0.000 29.421 29.700 -0.465 0.000 0.812 134 E HN 0.000 7.721 8.360 -1.065 0.000 0.440