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 1aa9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQHKLRK L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.506 4.480 0.044 0.000 0.227 1 M C 0.000 176.348 176.300 0.080 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.626 32.600 0.044 0.000 1.302 2 T N 2.191 116.834 114.554 0.149 0.000 2.950 2 T HA 0.286 4.687 4.350 0.086 0.000 0.288 2 T C -2.282 172.567 174.700 0.249 0.000 1.035 2 T CA -0.891 61.312 62.100 0.172 0.000 1.028 2 T CB 1.448 70.441 68.868 0.208 0.000 1.109 2 T HN -0.144 8.198 8.240 0.171 0.000 0.514 3 E N 0.713 120.979 120.200 0.109 0.000 2.191 3 E HA 0.180 4.793 4.350 0.247 -0.115 0.278 3 E C -0.720 175.906 176.600 0.044 0.000 0.972 3 E CA -1.244 55.244 56.400 0.148 0.000 0.804 3 E CB 1.736 31.473 29.700 0.062 0.000 1.110 3 E HN 0.068 8.430 8.360 0.003 0.000 0.394 4 Y N 5.319 125.651 120.300 0.052 0.000 2.837 4 Y HA 0.148 4.734 4.550 0.060 0.000 0.356 4 Y C -1.006 174.936 175.900 0.070 0.000 1.035 4 Y CA -1.740 56.395 58.100 0.059 0.000 1.165 4 Y CB 0.266 38.761 38.460 0.057 0.000 1.147 4 Y HN 0.589 9.031 8.280 0.417 0.088 0.628 5 K N 4.629 125.113 120.400 0.139 0.000 2.166 5 K HA -0.236 4.228 4.320 0.239 0.000 0.258 5 K C -1.142 175.580 176.600 0.204 0.000 1.207 5 K CA 1.067 57.484 56.287 0.217 0.000 1.227 5 K CB -1.347 31.267 32.500 0.189 0.000 0.872 5 K HN 0.504 8.785 8.250 0.052 0.000 0.426 6 L N 4.093 125.390 121.223 0.123 0.000 2.469 6 L HA 0.315 4.717 4.340 -0.066 -0.101 0.253 6 L C -0.824 175.940 176.870 -0.175 0.000 1.143 6 L CA -0.597 54.236 54.840 -0.011 0.000 0.804 6 L CB 2.994 45.089 42.059 0.059 0.000 1.214 6 L HN 0.007 8.211 8.230 0.128 0.103 0.476 7 V N -0.401 119.345 119.914 -0.281 0.000 2.817 7 V HA 0.327 4.226 4.120 -0.368 0.000 0.303 7 V C -3.159 172.858 176.094 -0.129 0.000 1.151 7 V CA -1.893 60.233 62.300 -0.290 0.000 0.929 7 V CB 3.728 35.380 31.823 -0.285 0.000 1.030 7 V HN 0.690 8.711 8.190 -0.282 0.000 0.427 8 V N 7.857 127.722 119.914 -0.083 0.000 2.716 8 V HA 0.458 4.638 4.120 -0.095 -0.117 0.304 8 V C -0.490 175.563 176.094 -0.069 0.000 1.053 8 V CA -1.971 60.284 62.300 -0.075 0.000 0.984 8 V CB 0.690 32.459 31.823 -0.090 0.000 1.021 8 V HN -0.283 7.839 8.190 -0.113 0.000 0.467 9 V N -0.919 118.887 119.914 -0.180 0.000 3.103 9 V HA 0.471 4.282 4.120 -0.515 0.000 0.311 9 V C -1.780 173.847 176.094 -0.779 0.000 1.322 9 V CA -3.203 58.780 62.300 -0.528 0.000 1.063 9 V CB 3.716 35.308 31.823 -0.386 0.000 1.090 9 V HN 0.481 8.572 8.190 -0.165 0.000 0.462 10 G N -2.479 105.218 108.800 -1.838 0.000 2.631 10 G HA2 -0.319 3.516 3.960 -0.208 0.000 0.504 10 G HA3 -0.319 3.517 3.960 -0.207 0.000 0.504 10 G C -2.072 172.795 174.900 -0.056 0.000 1.306 10 G CA -0.641 44.085 45.100 -0.623 0.000 0.897 10 G HN -0.190 5.456 8.290 -4.406 0.000 0.520 11 A N 0.060 123.023 122.820 0.238 0.000 2.366 11 A HA -0.009 4.497 4.320 0.311 0.000 0.250 11 A C 1.133 178.791 177.584 0.124 0.000 1.099 11 A CA 0.358 52.535 52.037 0.234 0.000 0.794 11 A CB 0.791 19.913 19.000 0.203 0.000 1.056 11 A HN 0.124 8.435 8.150 0.268 0.000 0.499 12 G N -1.905 106.966 108.800 0.118 0.000 2.986 12 G HA2 -0.003 3.987 3.960 0.051 0.000 0.213 12 G HA3 -0.003 4.007 3.960 0.084 0.000 0.213 12 G C 0.239 175.184 174.900 0.074 0.000 1.156 12 G CA 0.125 45.272 45.100 0.079 0.000 0.763 12 G HN 0.539 8.911 8.290 0.137 0.000 0.547 13 G N -0.329 108.522 108.800 0.086 0.000 2.744 13 G HA2 0.060 4.062 3.960 0.069 0.000 0.211 13 G HA3 0.060 4.067 3.960 0.078 0.000 0.211 13 G C 0.523 175.465 174.900 0.071 0.000 1.143 13 G CA 0.108 45.253 45.100 0.076 0.000 0.788 13 G HN 0.127 8.424 8.290 0.103 0.055 0.534 14 V N -5.915 114.042 119.914 0.072 0.000 2.575 14 V HA 0.038 4.193 4.120 0.059 0.000 0.242 14 V C -0.400 175.713 176.094 0.030 0.000 1.045 14 V CA -0.702 61.633 62.300 0.058 0.000 1.065 14 V CB 0.881 32.750 31.823 0.076 0.000 0.717 14 V HN -1.009 7.162 8.190 0.078 0.067 0.467 15 G N -2.753 106.058 108.800 0.018 0.000 2.325 15 G HA2 -0.243 3.728 3.960 0.017 0.000 0.214 15 G HA3 -0.243 3.721 3.960 0.007 0.000 0.214 15 G C 0.013 174.880 174.900 -0.056 0.000 1.087 15 G CA -0.311 44.788 45.100 -0.002 0.000 0.811 15 G HN -0.501 7.802 8.290 0.022 0.000 0.486 16 K N 0.623 120.989 120.400 -0.056 0.000 2.001 16 K HA -0.427 3.839 4.320 -0.090 0.000 0.214 16 K C 1.121 177.620 176.600 -0.168 0.000 1.050 16 K CA 3.898 60.127 56.287 -0.096 0.000 0.934 16 K CB 0.166 32.616 32.500 -0.084 0.000 0.718 16 K HN 0.118 8.354 8.250 -0.025 0.000 0.443 17 S N -1.333 114.235 115.700 -0.220 0.000 2.349 17 S HA -0.398 3.766 4.470 -0.510 0.000 0.216 17 S C 1.699 176.058 174.600 -0.402 0.000 1.033 17 S CA 3.060 61.015 58.200 -0.408 0.000 1.021 17 S CB -0.439 62.465 63.200 -0.495 0.000 0.968 17 S HN 0.215 8.434 8.310 -0.153 0.000 0.426 18 A N 1.828 124.447 122.820 -0.334 0.000 1.984 18 A HA -0.400 3.501 4.320 -0.699 0.000 0.224 18 A C 2.045 179.342 177.584 -0.477 0.000 1.256 18 A CA 2.686 54.400 52.037 -0.538 0.000 0.679 18 A CB -0.670 18.027 19.000 -0.506 0.000 0.829 18 A HN 0.096 8.113 8.150 -0.222 0.000 0.483 19 L N -3.968 117.077 121.223 -0.297 0.000 2.005 19 L HA -0.401 3.800 4.340 -0.231 0.000 0.207 19 L C 2.240 178.843 176.870 -0.446 0.000 1.072 19 L CA 3.385 58.097 54.840 -0.213 0.000 0.744 19 L CB -0.356 41.746 42.059 0.072 0.000 0.895 19 L HN -0.456 7.624 8.230 -0.227 0.015 0.433 20 T N 1.023 115.332 114.554 -0.409 0.000 2.595 20 T HA -0.392 3.486 4.350 -0.786 0.000 0.264 20 T C 1.880 176.077 174.700 -0.839 0.000 1.058 20 T CA 4.153 65.850 62.100 -0.672 0.000 1.166 20 T CB -0.833 67.635 68.868 -0.667 0.000 0.863 20 T HN -0.371 7.645 8.240 -0.280 0.055 0.415 21 I N 0.757 120.787 120.570 -0.900 0.000 2.093 21 I HA -0.601 3.201 4.170 -0.614 0.000 0.239 21 I C 1.745 177.638 176.117 -0.373 0.000 1.026 21 I CA 4.096 65.044 61.300 -0.586 0.000 1.295 21 I CB -0.394 37.405 38.000 -0.335 0.000 1.007 21 I HN -0.203 7.381 8.210 -0.889 0.092 0.401 22 Q N -1.450 118.103 119.800 -0.411 0.000 1.967 22 Q HA -0.393 3.955 4.340 -0.198 -0.127 0.210 22 Q C 2.956 178.774 176.000 -0.303 0.000 1.005 22 Q CA 2.735 58.355 55.803 -0.305 0.000 0.862 22 Q CB -0.230 28.314 28.738 -0.323 0.000 0.939 22 Q HN -0.505 7.471 8.270 -0.490 0.000 0.417 23 L N -4.130 116.806 121.223 -0.479 0.000 2.197 23 L HA -0.323 3.783 4.340 -0.389 0.000 0.215 23 L C 0.230 176.927 176.870 -0.289 0.000 1.095 23 L CA 2.658 57.204 54.840 -0.489 0.000 0.764 23 L CB -0.051 41.446 42.059 -0.937 0.000 0.897 23 L HN -0.472 7.396 8.230 -0.604 0.000 0.436 24 I N -5.044 115.378 120.570 -0.247 0.000 4.056 24 I HA -0.153 3.988 4.170 -0.049 0.000 0.232 24 I C 1.071 177.192 176.117 0.006 0.000 1.031 24 I CA 0.493 61.755 61.300 -0.063 0.000 1.571 24 I CB 0.206 38.245 38.000 0.066 0.000 1.470 24 I HN -0.576 7.280 8.210 -0.342 0.149 0.463 25 Q N -3.094 116.749 119.800 0.073 0.000 2.325 25 Q HA -0.251 4.149 4.340 0.100 0.000 0.211 25 Q C 0.866 176.901 176.000 0.058 0.000 0.988 25 Q CA 1.574 57.434 55.803 0.096 0.000 0.887 25 Q CB 0.298 29.125 28.738 0.148 0.000 0.915 25 Q HN 0.030 8.371 8.270 0.118 0.000 0.440 26 N N -4.423 114.279 118.700 0.005 0.000 2.863 26 N HA -0.370 4.479 4.740 -0.036 -0.131 0.245 26 N C -1.783 173.790 175.510 0.105 0.000 1.001 26 N CA 1.542 54.597 53.050 0.009 0.000 0.901 26 N CB -1.001 37.486 38.487 0.001 0.000 1.124 26 N HN -0.166 8.042 8.380 -0.048 0.143 0.582 27 H N -3.107 115.953 119.070 -0.018 0.000 2.907 27 H HA 0.108 4.694 4.556 0.051 0.000 0.361 27 H C -1.741 173.610 175.328 0.039 0.000 1.194 27 H CA -1.500 54.568 56.048 0.034 0.000 1.152 27 H CB 2.913 32.705 29.762 0.050 0.000 1.867 27 H HN -0.636 7.638 8.280 0.129 0.084 0.561 28 F N 1.626 121.384 119.950 -0.320 0.000 2.422 28 F HA 0.175 4.632 4.527 -0.117 0.000 0.333 28 F C -0.831 174.796 175.800 -0.288 0.000 1.095 28 F CA -0.104 57.750 58.000 -0.243 0.000 1.038 28 F CB 1.730 40.611 39.000 -0.198 0.000 1.156 28 F HN 0.257 8.255 8.300 -0.503 0.000 0.483 29 V N 5.528 125.541 119.914 0.165 0.000 3.371 29 V HA -0.002 4.160 4.120 0.071 0.000 0.246 29 V C -0.747 175.518 176.094 0.285 0.000 1.303 29 V CA 0.021 62.413 62.300 0.153 0.000 1.156 29 V CB 0.966 32.841 31.823 0.088 0.000 0.929 29 V HN 0.170 8.247 8.190 -0.188 0.000 0.459 30 D N -4.565 116.134 120.400 0.500 0.000 2.782 30 D HA -0.349 4.610 4.640 0.532 0.000 0.231 30 D C -0.980 175.439 176.300 0.198 0.000 1.163 30 D CA 1.244 55.519 54.000 0.460 0.000 0.680 30 D CB -0.972 40.010 40.800 0.302 0.000 1.062 30 D HN -0.157 8.438 8.370 0.374 0.000 0.425 31 E N -3.772 116.516 120.200 0.148 0.000 2.500 31 E HA 0.017 4.402 4.350 0.058 0.000 0.217 31 E C -0.414 176.212 176.600 0.043 0.000 0.848 31 E CA -0.475 55.960 56.400 0.058 0.000 1.217 31 E CB 0.615 30.312 29.700 -0.004 0.000 1.217 31 E HN -0.317 8.115 8.360 0.170 0.030 0.573 32 Y N 1.612 121.935 120.300 0.038 0.000 2.805 32 Y HA -0.208 4.365 4.550 0.038 0.000 0.331 32 Y C -0.669 175.252 175.900 0.036 0.000 1.241 32 Y CA 0.935 59.056 58.100 0.034 0.000 1.546 32 Y CB 0.405 38.877 38.460 0.021 0.000 1.248 32 Y HN -0.529 7.893 8.280 0.236 0.000 0.559 33 D N 5.965 126.488 120.400 0.205 0.000 2.388 33 D HA 0.196 4.909 4.640 0.121 0.000 0.254 33 D C -0.694 175.707 176.300 0.169 0.000 1.111 33 D CA -1.449 52.638 54.000 0.144 0.000 0.993 33 D CB 0.803 41.654 40.800 0.085 0.000 1.118 33 D HN -0.072 8.387 8.370 0.149 0.000 0.502 34 P HA 0.195 4.679 4.420 0.107 0.000 0.246 34 P C -1.589 175.771 177.300 0.101 0.000 1.686 34 P CA 0.321 63.484 63.100 0.105 0.000 0.867 34 P CB -1.365 30.387 31.700 0.086 0.000 1.733 35 T N -1.813 112.811 114.554 0.117 0.000 3.304 35 T HA -0.058 4.347 4.350 0.092 0.000 0.269 35 T C -0.549 174.223 174.700 0.120 0.000 0.895 35 T CA 0.122 62.283 62.100 0.101 0.000 0.948 35 T CB 1.209 70.124 68.868 0.078 0.000 1.242 35 T HN -0.307 7.910 8.240 0.147 0.111 0.522 36 I N 2.473 123.141 120.570 0.164 0.000 3.613 36 I HA -0.184 4.069 4.170 0.139 0.000 0.261 36 I C -1.164 175.066 176.117 0.189 0.000 1.336 36 I CA 0.931 62.352 61.300 0.202 0.000 1.258 36 I CB 0.185 38.398 38.000 0.355 0.000 1.378 36 I HN -0.560 7.755 8.210 0.176 0.000 0.658 37 E N 0.225 120.537 120.200 0.187 0.000 2.647 37 E HA -0.015 4.845 4.350 0.104 -0.448 0.320 37 E C -2.303 174.356 176.600 0.098 0.000 0.951 37 E CA -0.502 55.970 56.400 0.120 0.000 0.809 37 E CB 2.342 32.096 29.700 0.090 0.000 1.295 37 E HN -0.064 8.419 8.360 0.205 0.000 0.407 38 D N 2.647 123.091 120.400 0.072 0.000 2.683 38 D HA 0.177 4.814 4.640 -0.005 0.000 0.246 38 D C -2.267 174.019 176.300 -0.024 0.000 1.238 38 D CA -0.333 53.664 54.000 -0.005 0.000 0.759 38 D CB 3.519 44.284 40.800 -0.058 0.000 1.349 38 D HN -0.099 8.606 8.370 0.077 -0.289 0.426 39 S N -0.623 115.028 115.700 -0.081 0.000 2.475 39 S HA 0.219 4.738 4.470 0.081 0.000 0.298 39 S C -1.051 173.499 174.600 -0.084 0.000 1.119 39 S CA -0.549 57.642 58.200 -0.016 0.000 1.085 39 S CB 1.786 64.966 63.200 -0.032 0.000 1.028 39 S HN 0.008 8.261 8.310 -0.096 0.000 0.489 40 Y N 4.107 124.363 120.300 -0.073 0.000 2.518 40 Y HA 0.065 4.595 4.550 -0.034 0.000 0.344 40 Y C -1.167 174.713 175.900 -0.033 0.000 0.982 40 Y CA -0.646 57.422 58.100 -0.053 0.000 1.234 40 Y CB 0.351 38.758 38.460 -0.087 0.000 1.114 40 Y HN 0.295 8.751 8.280 0.467 0.105 0.515 41 R N 5.220 125.756 120.500 0.059 0.000 2.265 41 R HA 0.367 4.899 4.340 0.076 -0.146 0.319 41 R C -0.503 175.829 176.300 0.054 0.000 1.006 41 R CA -0.504 55.631 56.100 0.057 0.000 0.880 41 R CB 1.569 31.888 30.300 0.033 0.000 1.077 41 R HN 0.464 8.728 8.270 -0.009 0.000 0.454 42 K N 5.249 125.684 120.400 0.059 0.000 2.688 42 K HA 0.157 4.498 4.320 0.036 0.000 0.270 42 K C -2.328 174.296 176.600 0.041 0.000 1.013 42 K CA 0.231 56.544 56.287 0.043 0.000 0.924 42 K CB 2.810 35.334 32.500 0.041 0.000 1.378 42 K HN 0.344 8.636 8.250 0.070 0.000 0.402 43 Q N 5.082 124.900 119.800 0.031 0.000 2.354 43 Q HA 0.067 4.638 4.340 0.028 -0.215 0.244 43 Q C -0.279 175.726 176.000 0.009 0.000 0.969 43 Q CA 0.734 56.550 55.803 0.020 0.000 0.885 43 Q CB 1.243 29.989 28.738 0.014 0.000 1.241 43 Q HN 0.231 8.517 8.270 0.027 0.000 0.461 44 V N -3.146 116.763 119.914 -0.009 0.000 3.271 44 V HA 0.354 4.495 4.120 0.034 0.000 0.305 44 V C -1.812 174.251 176.094 -0.053 0.000 1.303 44 V CA -2.998 59.312 62.300 0.018 0.000 1.038 44 V CB 2.412 34.304 31.823 0.115 0.000 1.197 44 V HN -0.138 8.030 8.190 -0.038 0.000 0.478 45 V N 1.100 120.986 119.914 -0.046 0.000 2.350 45 V HA 0.376 4.503 4.120 -0.179 -0.115 0.285 45 V C -1.062 174.663 176.094 -0.616 0.000 1.014 45 V CA -2.330 59.859 62.300 -0.185 0.000 0.831 45 V CB 0.635 32.429 31.823 -0.048 0.000 1.000 45 V HN -0.540 7.731 8.190 0.135 0.000 0.433 46 I N 6.074 126.266 120.570 -0.630 0.000 3.653 46 I HA 0.015 3.145 4.170 -1.734 0.000 0.268 46 I C -0.190 175.620 176.117 -0.511 0.000 1.287 46 I CA -1.329 59.441 61.300 -0.883 0.000 0.839 46 I CB 0.934 38.600 38.000 -0.557 0.000 1.644 46 I HN -0.048 7.920 8.210 -0.407 -0.002 0.767 47 D N 2.076 122.274 120.400 -0.336 0.000 3.572 47 D HA -0.317 4.270 4.640 -0.088 0.000 0.255 47 D C 0.273 176.502 176.300 -0.117 0.000 1.330 47 D CA 1.518 55.430 54.000 -0.147 0.000 1.584 47 D CB -2.029 38.714 40.800 -0.096 0.000 1.218 47 D HN 0.343 8.506 8.370 -0.345 0.000 0.598 48 G N 3.887 112.625 108.800 -0.104 0.000 2.196 48 G HA2 -0.370 3.563 3.960 -0.045 0.000 0.268 48 G HA3 -0.370 3.561 3.960 -0.048 0.000 0.268 48 G C -0.758 174.090 174.900 -0.087 0.000 0.975 48 G CA 0.795 45.855 45.100 -0.067 0.000 0.648 48 G HN 0.200 8.419 8.290 -0.106 0.008 0.538 49 E N -1.110 119.009 120.200 -0.134 0.000 3.666 49 E HA 0.261 4.560 4.350 -0.085 0.000 0.299 49 E C -1.561 174.950 176.600 -0.148 0.000 0.666 49 E CA -1.134 55.193 56.400 -0.121 0.000 1.878 49 E CB 2.010 31.638 29.700 -0.120 0.000 2.004 49 E HN -0.070 7.950 8.360 -0.182 0.231 0.422 50 T N -0.167 114.291 114.554 -0.159 0.000 2.907 50 T HA 0.375 4.740 4.350 -0.201 -0.136 0.344 50 T C -1.529 173.078 174.700 -0.156 0.000 1.675 50 T CA 0.082 62.089 62.100 -0.156 0.000 1.076 50 T CB 2.522 71.340 68.868 -0.084 0.000 1.483 50 T HN -0.139 8.012 8.240 -0.148 0.000 0.487 51 C N 1.610 120.806 119.300 -0.174 0.000 2.989 51 C HA 0.208 4.659 4.460 -0.016 0.000 0.397 51 C C -1.599 173.367 174.990 -0.040 0.000 1.022 51 C CA -0.666 58.268 59.018 -0.140 0.000 1.232 51 C CB 4.328 31.752 27.740 -0.527 0.000 1.638 51 C HN 0.207 8.337 8.230 -0.167 0.000 0.534 52 L N 5.339 126.616 121.223 0.090 0.000 2.601 52 L HA -0.040 4.340 4.340 0.066 0.000 0.277 52 L C -1.884 175.098 176.870 0.187 0.000 1.219 52 L CA 0.933 55.841 54.840 0.113 0.000 0.915 52 L CB 0.425 42.554 42.059 0.116 0.000 1.160 52 L HN 0.421 8.720 8.230 0.114 0.000 0.494 53 L N 2.799 124.101 121.223 0.131 0.000 2.283 53 L HA 0.750 5.342 4.340 0.272 -0.089 0.259 53 L C -2.548 174.402 176.870 0.135 0.000 1.027 53 L CA -1.912 53.031 54.840 0.171 0.000 0.828 53 L CB 3.731 45.862 42.059 0.119 0.000 1.380 53 L HN -0.146 8.029 8.230 0.088 0.107 0.425 54 D N 1.645 122.128 120.400 0.139 0.000 2.337 54 D HA 0.532 5.510 4.640 0.100 -0.278 0.238 54 D C -0.995 175.339 176.300 0.056 0.000 1.331 54 D CA -0.709 53.352 54.000 0.102 0.000 0.967 54 D CB 1.676 42.542 40.800 0.110 0.000 1.382 54 D HN -0.288 8.181 8.370 0.166 0.000 0.549 55 I N 5.346 125.951 120.570 0.059 0.000 2.312 55 I HA -0.012 4.164 4.170 -0.038 -0.029 0.291 55 I C -1.558 174.534 176.117 -0.042 0.000 1.031 55 I CA -0.283 61.019 61.300 0.002 0.000 1.293 55 I CB 0.979 39.017 38.000 0.063 0.000 1.403 55 I HN -0.168 8.095 8.210 0.089 0.000 0.484 56 L N 8.715 129.805 121.223 -0.222 0.000 2.439 56 L HA -0.001 4.273 4.340 -0.111 0.000 0.269 56 L C 0.317 177.120 176.870 -0.112 0.000 1.179 56 L CA -0.149 54.556 54.840 -0.226 0.000 0.828 56 L CB 1.627 43.353 42.059 -0.556 0.000 1.106 56 L HN -0.290 7.733 8.230 -0.345 0.000 0.467 57 D N 1.990 122.367 120.400 -0.040 0.000 2.240 57 D HA -0.064 4.472 4.640 -0.173 0.000 0.206 57 D C -0.258 175.999 176.300 -0.071 0.000 0.963 57 D CA 0.915 54.856 54.000 -0.099 0.000 0.863 57 D CB 1.133 41.869 40.800 -0.106 0.000 0.973 57 D HN 0.140 8.518 8.370 0.013 0.000 0.501 58 T N -1.791 112.752 114.554 -0.018 0.000 0.542 58 T HA -0.323 4.066 4.350 0.065 0.000 0.774 58 T C -1.957 172.774 174.700 0.052 0.000 0.992 58 T CA 0.677 62.798 62.100 0.036 0.000 4.076 58 T CB -0.134 68.756 68.868 0.036 0.000 2.303 58 T HN -0.440 7.791 8.240 -0.015 0.000 0.398 59 A N 4.591 127.466 122.820 0.092 0.000 2.624 59 A HA 0.177 4.550 4.320 0.088 0.000 0.267 59 A C -1.916 175.741 177.584 0.122 0.000 1.282 59 A CA -1.607 50.489 52.037 0.099 0.000 0.934 59 A CB 2.738 21.799 19.000 0.101 0.000 1.510 59 A HN -0.010 8.204 8.150 0.107 0.000 0.477 60 G N -3.235 105.632 108.800 0.112 0.000 3.259 60 G HA2 0.175 4.221 3.960 0.143 0.000 0.193 60 G HA3 0.175 4.200 3.960 0.109 0.000 0.193 60 G C -1.385 173.565 174.900 0.083 0.000 1.457 60 G CA -0.259 44.909 45.100 0.114 0.000 0.771 60 G HN -0.549 7.801 8.290 0.100 0.000 0.765 61 Q N -1.548 118.290 119.800 0.064 0.000 2.397 61 Q HA -0.308 4.053 4.340 0.035 0.000 0.253 61 Q C -1.159 174.860 176.000 0.032 0.000 1.026 61 Q CA 1.602 57.431 55.803 0.044 0.000 1.066 61 Q CB -1.116 27.652 28.738 0.050 0.000 1.553 61 Q HN 0.352 8.662 8.270 0.067 0.000 0.538 62 E N -3.408 116.807 120.200 0.025 0.000 3.421 62 E HA 0.086 4.430 4.350 -0.010 0.000 0.218 62 E C -0.337 176.211 176.600 -0.086 0.000 1.197 62 E CA 0.339 56.736 56.400 -0.005 0.000 0.900 62 E CB 0.782 30.509 29.700 0.046 0.000 3.249 62 E HN -0.140 8.192 8.360 0.036 0.049 0.567 63 E N -3.116 117.005 120.200 -0.131 0.000 2.768 63 E HA 0.001 4.203 4.350 -0.247 0.000 0.267 63 E C -1.256 175.161 176.600 -0.305 0.000 1.138 63 E CA 1.009 57.197 56.400 -0.353 0.000 1.914 63 E CB 0.996 30.239 29.700 -0.761 0.000 2.770 63 E HN 0.415 8.759 8.360 -0.026 0.000 1.037 64 Y N -5.663 114.570 120.300 -0.113 0.000 2.224 64 Y HA 0.349 4.611 4.550 -0.479 0.000 0.078 64 Y C 0.288 176.154 175.900 -0.055 0.000 1.027 64 Y CA -1.958 55.974 58.100 -0.279 0.000 1.747 64 Y CB -0.359 37.881 38.460 -0.367 0.000 1.080 64 Y HN -0.360 7.941 8.280 0.035 0.000 0.192 65 S N 2.457 118.291 115.700 0.224 0.000 2.660 65 S HA -0.187 4.424 4.470 0.236 0.000 0.223 65 S C 0.150 174.861 174.600 0.185 0.000 0.963 65 S CA 1.113 59.386 58.200 0.122 0.000 0.932 65 S CB 0.077 63.209 63.200 -0.113 0.000 0.775 65 S HN 0.394 8.567 8.310 -0.228 0.000 0.531 66 A N -0.690 122.328 122.820 0.329 0.000 2.066 66 A HA -0.127 4.430 4.320 0.184 -0.127 0.218 66 A C 0.969 178.656 177.584 0.172 0.000 1.157 66 A CA 1.469 53.645 52.037 0.232 0.000 0.670 66 A CB 0.075 19.215 19.000 0.234 0.000 0.804 66 A HN 0.034 8.410 8.150 0.557 0.108 0.453 67 M N -2.013 117.702 119.600 0.191 0.000 2.095 67 M HA -0.178 4.381 4.480 0.132 0.000 0.257 67 M C 1.472 177.863 176.300 0.152 0.000 1.089 67 M CA 3.284 58.680 55.300 0.160 0.000 1.138 67 M CB 0.536 33.243 32.600 0.178 0.000 1.303 67 M HN -0.845 7.553 8.290 0.238 0.035 0.422 68 R N -2.912 117.696 120.500 0.179 0.000 4.518 68 R HA -0.003 4.423 4.340 0.144 0.000 0.243 68 R C -0.878 175.542 176.300 0.200 0.000 1.720 68 R CA 0.126 56.331 56.100 0.175 0.000 1.526 68 R CB -1.317 29.092 30.300 0.182 0.000 1.425 68 R HN 0.081 8.481 8.270 0.216 0.000 0.787 69 D N 0.919 121.416 120.400 0.162 0.000 2.367 69 D HA 0.125 4.847 4.640 0.137 0.000 0.207 69 D C 0.084 176.465 176.300 0.135 0.000 1.034 69 D CA 1.375 55.456 54.000 0.135 0.000 0.861 69 D CB 1.101 41.960 40.800 0.098 0.000 0.943 69 D HN -0.456 7.930 8.370 0.146 0.071 0.515 70 Q N -2.880 117.011 119.800 0.152 0.000 2.365 70 Q HA -0.054 4.348 4.340 0.103 0.000 0.203 70 Q C 0.168 176.288 176.000 0.201 0.000 0.929 70 Q CA 1.306 57.193 55.803 0.140 0.000 0.948 70 Q CB 0.647 29.457 28.738 0.120 0.000 1.043 70 Q HN 0.228 8.550 8.270 0.155 0.042 0.505 71 Y N -3.414 116.928 120.300 0.070 0.000 2.666 71 Y HA 0.092 4.672 4.550 0.049 0.000 0.260 71 Y C -0.458 175.495 175.900 0.088 0.000 1.089 71 Y CA -0.570 57.569 58.100 0.064 0.000 1.246 71 Y CB 0.964 39.459 38.460 0.058 0.000 1.353 71 Y HN -0.649 7.763 8.280 0.326 0.063 0.558 72 M N 0.922 120.637 119.600 0.192 0.000 2.267 72 M HA -0.381 4.320 4.480 0.368 0.000 0.263 72 M C 2.216 178.494 176.300 -0.038 0.000 1.063 72 M CA 4.054 59.455 55.300 0.167 0.000 1.090 72 M CB -0.831 31.866 32.600 0.162 0.000 1.392 72 M HN 0.011 8.447 8.290 0.244 0.000 0.422 73 R N -4.874 115.567 120.500 -0.098 0.000 2.139 73 R HA -0.279 4.024 4.340 -0.061 0.000 0.243 73 R C 1.094 177.281 176.300 -0.188 0.000 1.145 73 R CA 2.473 58.507 56.100 -0.110 0.000 0.976 73 R CB -0.501 29.746 30.300 -0.089 0.000 0.866 73 R HN 0.139 8.347 8.270 -0.059 0.026 0.449 74 T N -4.845 109.468 114.554 -0.401 0.000 3.044 74 T HA 0.058 4.265 4.350 -0.238 0.000 0.260 74 T C 0.781 175.188 174.700 -0.489 0.000 1.019 74 T CA -0.832 61.015 62.100 -0.423 0.000 0.921 74 T CB 0.957 69.553 68.868 -0.453 0.000 1.053 74 T HN -0.404 7.352 8.240 -0.583 0.134 0.533 75 G N 3.747 112.261 108.800 -0.476 0.000 2.249 75 G HA2 -0.282 3.659 3.960 -0.031 0.000 0.281 75 G HA3 -0.282 3.855 3.960 0.295 0.000 0.281 75 G C -0.483 174.312 174.900 -0.175 0.000 0.862 75 G CA 0.982 45.986 45.100 -0.161 0.000 1.237 75 G HN -0.448 7.373 8.290 -0.435 0.208 0.340 76 E N 6.457 126.559 120.200 -0.164 0.000 2.158 76 E HA -0.101 4.212 4.350 -0.062 0.000 0.191 76 E C -0.371 176.157 176.600 -0.120 0.000 0.982 76 E CA 0.769 57.114 56.400 -0.092 0.000 0.823 76 E CB 0.967 30.649 29.700 -0.030 0.000 0.766 76 E HN 0.180 8.514 8.360 -0.044 0.000 0.468 77 G N -3.718 104.869 108.800 -0.355 0.000 2.768 77 G HA2 0.251 4.296 3.960 -0.041 0.000 0.297 77 G HA3 0.251 4.168 3.960 -0.073 0.000 0.297 77 G C -2.817 171.742 174.900 -0.567 0.000 1.430 77 G CA 0.016 44.964 45.100 -0.254 0.000 1.030 77 G HN -0.773 7.222 8.290 -0.493 0.000 0.553 78 F N 1.501 121.466 119.950 0.025 0.000 2.444 78 F HA 0.906 5.712 4.527 -0.015 -0.288 0.342 78 F C -1.153 174.594 175.800 -0.089 0.000 1.121 78 F CA -1.992 55.996 58.000 -0.020 0.000 0.997 78 F CB 2.885 41.881 39.000 -0.007 0.000 1.130 78 F HN -0.273 8.241 8.300 0.357 0.000 0.454 79 L N 2.282 123.468 121.223 -0.062 0.000 2.272 79 L HA 0.411 4.650 4.340 -0.168 0.000 0.289 79 L C -1.589 175.202 176.870 -0.133 0.000 1.032 79 L CA -2.106 52.604 54.840 -0.217 0.000 0.810 79 L CB 1.798 43.485 42.059 -0.620 0.000 1.205 79 L HN 0.628 8.807 8.230 -0.086 0.000 0.422 80 C N 7.896 127.172 119.300 -0.040 0.000 2.289 80 C HA -0.094 4.345 4.460 -0.035 0.000 0.340 80 C C -1.248 173.715 174.990 -0.045 0.000 1.152 80 C CA 0.644 59.688 59.018 0.043 0.000 1.650 80 C CB -0.214 27.693 27.740 0.278 0.000 2.203 80 C HN 0.605 8.835 8.230 0.000 0.000 0.511 81 V N 7.848 127.698 119.914 -0.106 0.000 2.800 81 V HA 0.034 3.984 4.120 -0.283 0.000 0.365 81 V C -1.767 174.252 176.094 -0.126 0.000 1.527 81 V CA -1.228 60.965 62.300 -0.178 0.000 1.623 81 V CB -0.725 31.030 31.823 -0.114 0.000 1.407 81 V HN -0.381 7.742 8.190 -0.111 0.000 0.527 82 F N -0.577 119.442 119.950 0.114 0.000 2.382 82 F HA 0.217 4.809 4.527 0.108 0.000 0.331 82 F C -1.461 174.356 175.800 0.028 0.000 1.121 82 F CA -2.661 55.419 58.000 0.133 0.000 1.183 82 F CB 0.951 40.168 39.000 0.362 0.000 1.207 82 F HN -0.777 7.216 8.300 -0.404 0.065 0.555 83 A N 1.579 124.523 122.820 0.205 0.000 2.312 83 A HA 0.410 4.815 4.320 -0.020 -0.097 0.326 83 A C 0.373 177.987 177.584 0.050 0.000 1.172 83 A CA -2.080 49.999 52.037 0.070 0.000 0.821 83 A CB 2.187 21.207 19.000 0.034 0.000 1.166 83 A HN 0.041 8.514 8.150 0.240 -0.180 0.493 84 I N -1.885 118.700 120.570 0.025 0.000 3.334 84 I HA -0.285 3.657 4.170 -0.379 0.000 0.282 84 I C -0.824 175.233 176.117 -0.100 0.000 1.313 84 I CA 1.542 62.777 61.300 -0.110 0.000 1.396 84 I CB -0.672 37.347 38.000 0.031 0.000 1.054 84 I HN 0.612 8.854 8.210 0.054 0.000 0.495 85 N N -1.527 117.146 118.700 -0.044 0.000 2.280 85 N HA -0.055 4.749 4.740 -0.028 -0.082 0.192 85 N C -0.930 174.568 175.510 -0.021 0.000 1.109 85 N CA 0.126 53.161 53.050 -0.025 0.000 0.855 85 N CB 0.082 38.568 38.487 -0.001 0.000 0.974 85 N HN 0.144 8.431 8.380 -0.019 0.082 0.482 86 N N -1.176 117.505 118.700 -0.032 0.000 2.727 86 N HA 0.196 4.943 4.740 0.011 0.000 0.252 86 N C -0.812 174.700 175.510 0.002 0.000 1.283 86 N CA -1.614 51.440 53.050 0.006 0.000 0.782 86 N CB -0.194 38.321 38.487 0.047 0.000 1.199 86 N HN -0.450 7.713 8.380 -0.061 0.180 0.520 87 T N 3.968 118.517 114.554 -0.008 0.000 2.822 87 T HA -0.529 3.832 4.350 0.019 0.000 0.270 87 T C 1.048 175.852 174.700 0.173 0.000 1.064 87 T CA 4.208 66.353 62.100 0.075 0.000 1.131 87 T CB 0.301 69.223 68.868 0.090 0.000 0.858 87 T HN 0.091 8.322 8.240 -0.014 0.000 0.483 88 K N 1.016 121.485 120.400 0.116 0.000 1.986 88 K HA -0.475 3.908 4.320 0.105 0.000 0.230 88 K C 1.681 178.392 176.600 0.184 0.000 1.048 88 K CA 4.296 60.657 56.287 0.124 0.000 1.008 88 K CB -0.486 32.070 32.500 0.094 0.000 0.737 88 K HN 0.221 8.490 8.250 0.079 0.028 0.447 89 S N -0.270 115.556 115.700 0.210 0.000 2.381 89 S HA -0.339 4.299 4.470 0.280 0.000 0.230 89 S C 2.128 176.955 174.600 0.379 0.000 1.052 89 S CA 3.191 61.566 58.200 0.292 0.000 1.068 89 S CB -0.902 62.479 63.200 0.301 0.000 0.918 89 S HN -0.402 8.012 8.310 0.172 0.000 0.448 90 F N 2.973 122.988 119.950 0.108 0.000 2.063 90 F HA -0.394 4.071 4.527 -0.103 0.000 0.298 90 F C 2.910 178.728 175.800 0.030 0.000 1.105 90 F CA 2.450 60.432 58.000 -0.029 0.000 1.215 90 F CB -0.528 38.392 39.000 -0.134 0.000 0.972 90 F HN -0.624 7.869 8.300 0.403 0.049 0.483 91 E N -2.762 117.552 120.200 0.189 0.000 2.204 91 E HA -0.428 3.943 4.350 0.036 0.000 0.195 91 E C 1.662 178.330 176.600 0.114 0.000 0.990 91 E CA 3.278 59.731 56.400 0.089 0.000 0.821 91 E CB -0.594 29.148 29.700 0.068 0.000 0.750 91 E HN -0.018 8.404 8.360 0.234 0.079 0.477 92 D N -0.466 120.040 120.400 0.177 0.000 2.269 92 D HA -0.156 4.543 4.640 0.098 0.000 0.208 92 D C 2.018 178.519 176.300 0.336 0.000 0.963 92 D CA 2.166 56.291 54.000 0.209 0.000 0.864 92 D CB -0.315 40.663 40.800 0.296 0.000 0.936 92 D HN -0.798 7.555 8.370 0.208 0.141 0.505 93 I N 0.980 121.733 120.570 0.306 0.000 2.163 93 I HA -0.469 3.951 4.170 0.416 0.000 0.240 93 I C 0.562 176.723 176.117 0.074 0.000 1.081 93 I CA 2.228 63.686 61.300 0.263 0.000 1.353 93 I CB -0.555 37.560 38.000 0.191 0.000 1.054 93 I HN -0.119 8.078 8.210 0.252 0.163 0.407 94 H N -0.345 118.692 119.070 -0.054 0.000 2.390 94 H HA -0.520 3.740 4.556 -0.494 0.000 0.298 94 H C 2.210 177.449 175.328 -0.148 0.000 1.106 94 H CA 3.883 59.835 56.048 -0.159 0.000 1.297 94 H CB 0.127 29.901 29.762 0.021 0.000 1.375 94 H HN -0.508 7.873 8.280 0.167 0.000 0.509 95 Q N -1.905 117.977 119.800 0.136 0.000 2.172 95 Q HA -0.307 4.077 4.340 0.073 0.000 0.200 95 Q C 2.098 178.062 176.000 -0.060 0.000 0.964 95 Q CA 2.877 58.700 55.803 0.034 0.000 0.855 95 Q CB -0.229 28.501 28.738 -0.014 0.000 0.918 95 Q HN -0.553 7.793 8.270 0.146 0.012 0.444 96 Y N 0.127 120.409 120.300 -0.030 0.000 2.062 96 Y HA -0.441 4.095 4.550 -0.024 0.000 0.272 96 Y C 1.982 177.762 175.900 -0.201 0.000 1.117 96 Y CA 4.396 62.454 58.100 -0.069 0.000 1.095 96 Y CB -0.151 38.294 38.460 -0.026 0.000 0.985 96 Y HN -0.152 8.084 8.280 0.146 0.131 0.479 97 R N -2.134 118.308 120.500 -0.097 0.000 2.174 97 R HA -0.543 3.605 4.340 -0.320 0.000 0.253 97 R C 2.024 178.155 176.300 -0.281 0.000 1.165 97 R CA 3.665 59.586 56.100 -0.298 0.000 0.984 97 R CB -1.100 28.899 30.300 -0.503 0.000 0.873 97 R HN -0.336 7.891 8.270 -0.072 0.000 0.456 98 E N -1.076 118.991 120.200 -0.222 0.000 2.038 98 E HA -0.353 3.904 4.350 -0.156 0.000 0.195 98 E C 2.368 178.864 176.600 -0.173 0.000 1.000 98 E CA 3.288 59.595 56.400 -0.154 0.000 0.803 98 E CB -0.636 29.033 29.700 -0.053 0.000 0.750 98 E HN -0.477 7.652 8.360 -0.200 0.111 0.448 99 Q N -1.066 118.615 119.800 -0.199 0.000 2.119 99 Q HA -0.226 3.968 4.340 -0.244 0.000 0.201 99 Q C 2.480 178.334 176.000 -0.243 0.000 0.972 99 Q CA 2.929 58.581 55.803 -0.253 0.000 0.847 99 Q CB -0.314 28.209 28.738 -0.359 0.000 0.903 99 Q HN -0.520 7.641 8.270 -0.181 0.000 0.433 100 I N -0.330 120.063 120.570 -0.295 0.000 2.039 100 I HA -0.521 3.381 4.170 -0.447 0.000 0.233 100 I C 1.882 177.801 176.117 -0.330 0.000 1.040 100 I CA 2.898 63.917 61.300 -0.468 0.000 1.308 100 I CB -1.089 36.410 38.000 -0.836 0.000 1.035 100 I HN -0.037 7.926 8.210 -0.266 0.088 0.392 101 K N -1.585 118.645 120.400 -0.283 0.000 2.259 101 K HA -0.368 3.973 4.320 -0.146 -0.108 0.206 101 K C 1.507 178.031 176.600 -0.128 0.000 1.044 101 K CA 2.648 58.834 56.287 -0.169 0.000 0.931 101 K CB -0.734 31.684 32.500 -0.137 0.000 0.726 101 K HN -0.320 7.741 8.250 -0.315 0.000 0.467 102 R N -2.798 117.618 120.500 -0.141 0.000 2.055 102 R HA -0.213 4.074 4.340 -0.088 0.000 0.228 102 R C 1.806 178.050 176.300 -0.094 0.000 1.143 102 R CA 2.595 58.629 56.100 -0.110 0.000 0.945 102 R CB 0.259 30.484 30.300 -0.125 0.000 0.841 102 R HN -0.818 7.190 8.270 -0.174 0.157 0.429 103 V N -3.125 116.726 119.914 -0.105 0.000 2.307 103 V HA -0.226 3.859 4.120 -0.057 0.000 0.245 103 V C 1.487 177.555 176.094 -0.043 0.000 1.045 103 V CA 2.524 64.785 62.300 -0.066 0.000 1.024 103 V CB -0.474 31.319 31.823 -0.051 0.000 0.651 103 V HN -0.266 7.840 8.190 -0.138 0.000 0.449 104 K N -0.827 119.548 120.400 -0.043 0.000 1.981 104 K HA -0.240 4.094 4.320 0.024 0.000 0.227 104 K C 0.858 177.445 176.600 -0.022 0.000 1.030 104 K CA 2.306 58.592 56.287 -0.002 0.000 1.042 104 K CB -0.018 32.497 32.500 0.024 0.000 0.749 104 K HN -0.103 8.095 8.250 -0.086 0.000 0.445 105 D N -5.090 115.292 120.400 -0.030 0.000 1.948 105 D HA 0.131 4.751 4.640 -0.033 0.000 0.376 105 D C -0.158 176.120 176.300 -0.035 0.000 1.209 105 D CA 0.700 54.682 54.000 -0.031 0.000 1.207 105 D CB 2.095 42.879 40.800 -0.026 0.000 1.980 105 D HN 0.116 8.465 8.370 -0.035 0.000 0.471 106 S N -1.285 114.395 115.700 -0.034 0.000 2.921 106 S HA 0.120 4.569 4.470 -0.035 0.000 0.315 106 S C -1.903 172.671 174.600 -0.044 0.000 1.087 106 S CA -1.309 56.871 58.200 -0.034 0.000 0.877 106 S CB 1.675 64.861 63.200 -0.024 0.000 1.340 106 S HN -0.558 7.735 8.310 -0.028 0.000 0.622 107 D N -0.488 119.890 120.400 -0.036 0.000 3.035 107 D HA 0.189 4.787 4.640 -0.070 0.000 0.290 107 D C -1.388 174.899 176.300 -0.021 0.000 1.360 107 D CA -0.400 53.573 54.000 -0.045 0.000 0.862 107 D CB 0.128 40.904 40.800 -0.040 0.000 1.078 107 D HN 0.115 8.469 8.370 -0.027 0.000 0.487 108 D N -0.495 119.899 120.400 -0.009 0.000 3.078 108 D HA 0.073 4.726 4.640 0.022 0.000 0.363 108 D C -0.936 175.383 176.300 0.032 0.000 1.391 108 D CA -0.743 53.265 54.000 0.014 0.000 0.754 108 D CB -0.034 40.773 40.800 0.011 0.000 1.238 108 D HN -0.362 7.935 8.370 -0.014 0.064 0.500 109 V N 0.177 120.118 119.914 0.046 0.000 3.083 109 V HA 0.430 4.601 4.120 0.084 0.000 0.306 109 V C -2.430 173.744 176.094 0.134 0.000 1.077 109 V CA -3.189 59.175 62.300 0.107 0.000 1.073 109 V CB 0.652 32.587 31.823 0.187 0.000 1.081 109 V HN -0.476 7.726 8.190 0.020 0.000 0.474 110 P HA 0.170 4.664 4.420 0.124 0.000 0.277 110 P C -1.760 175.640 177.300 0.167 0.000 1.354 110 P CA -0.308 62.877 63.100 0.143 0.000 0.891 110 P CB -0.940 30.843 31.700 0.138 0.000 1.058 111 M N 4.025 123.717 119.600 0.153 0.000 2.664 111 M HA 0.553 5.204 4.480 0.122 -0.098 0.279 111 M C -2.197 174.174 176.300 0.118 0.000 1.275 111 M CA -1.048 54.341 55.300 0.149 0.000 0.829 111 M CB 4.537 37.255 32.600 0.196 0.000 1.727 111 M HN -0.383 7.989 8.290 0.136 0.000 0.459 112 V N -0.038 119.935 119.914 0.098 0.000 2.932 112 V HA 0.344 4.557 4.120 0.154 0.000 0.307 112 V C -3.209 172.993 176.094 0.181 0.000 1.147 112 V CA -1.987 60.384 62.300 0.119 0.000 0.951 112 V CB 4.733 36.584 31.823 0.046 0.000 1.031 112 V HN 0.037 8.269 8.190 0.070 0.000 0.426 113 L N 6.053 127.469 121.223 0.322 0.000 2.326 113 L HA 0.174 4.875 4.340 0.602 0.000 0.278 113 L C -2.185 175.045 176.870 0.600 0.000 1.092 113 L CA -0.553 54.659 54.840 0.620 0.000 0.810 113 L CB 0.656 43.115 42.059 0.666 0.000 1.153 113 L HN 0.081 8.491 8.230 0.300 0.000 0.439 114 V N 3.308 123.304 119.914 0.138 0.000 2.760 114 V HA 0.736 5.151 4.120 0.139 -0.211 0.309 114 V C -1.409 173.828 176.094 -1.427 0.000 1.077 114 V CA -2.847 59.273 62.300 -0.301 0.000 0.910 114 V CB 4.398 36.055 31.823 -0.277 0.000 1.008 114 V HN -0.123 8.040 8.190 -0.046 0.000 0.424 115 G N 7.340 115.949 108.800 -0.318 0.000 2.404 115 G HA2 0.307 4.099 3.960 -0.660 0.000 0.316 115 G HA3 0.307 4.579 3.960 0.520 0.000 0.316 115 G C -1.116 173.692 174.900 -0.153 0.000 1.074 115 G CA -1.234 43.788 45.100 -0.130 0.000 0.989 115 G HN 0.255 8.658 8.290 0.189 0.000 0.430 116 N N 6.990 125.551 118.700 -0.231 0.000 2.133 116 N HA -0.291 4.414 4.740 -0.115 -0.034 0.236 116 N C 0.969 176.461 175.510 -0.031 0.000 1.236 116 N CA 0.991 53.975 53.050 -0.110 0.000 0.919 116 N CB 0.627 39.064 38.487 -0.085 0.000 0.958 116 N HN 0.273 8.330 8.380 -0.354 0.111 0.392 117 K N -0.721 119.678 120.400 -0.001 0.000 1.938 117 K HA -0.333 3.999 4.320 0.019 0.000 0.213 117 K C 0.149 176.758 176.600 0.015 0.000 1.110 117 K CA 1.212 57.508 56.287 0.015 0.000 1.453 117 K CB -2.728 29.785 32.500 0.021 0.000 0.862 117 K HN 0.295 8.547 8.250 0.004 0.000 0.328 118 C N -1.749 117.560 119.300 0.016 0.000 2.673 118 C HA -0.021 4.465 4.460 0.042 0.000 0.264 118 C C 0.359 175.360 174.990 0.018 0.000 1.304 118 C CA -1.383 57.653 59.018 0.030 0.000 1.727 118 C CB 0.978 28.740 27.740 0.037 0.000 1.932 118 C HN -0.399 7.819 8.230 0.006 0.015 0.563 119 D N 2.313 122.718 120.400 0.009 0.000 2.286 119 D HA -0.340 4.301 4.640 0.002 0.000 0.197 119 D C 0.897 177.200 176.300 0.005 0.000 1.015 119 D CA 2.364 56.367 54.000 0.003 0.000 0.871 119 D CB -0.800 39.999 40.800 -0.002 0.000 1.044 119 D HN 0.082 8.412 8.370 0.007 0.045 0.459 120 L N -0.961 120.263 121.223 0.003 0.000 2.309 120 L HA -0.221 4.120 4.340 0.001 0.000 0.225 120 L C 0.746 177.622 176.870 0.009 0.000 1.209 120 L CA 0.470 55.312 54.840 0.003 0.000 0.822 120 L CB 0.325 42.383 42.059 -0.001 0.000 1.148 120 L HN -0.545 7.685 8.230 0.000 0.000 0.591 121 A N -1.080 121.745 122.820 0.009 0.000 3.519 121 A HA -0.039 4.291 4.320 0.018 0.000 0.188 121 A C 0.043 177.635 177.584 0.013 0.000 1.894 121 A CA 0.596 52.641 52.037 0.013 0.000 0.929 121 A CB -0.226 18.781 19.000 0.011 0.000 1.222 121 A HN -0.114 8.039 8.150 0.005 0.000 0.426 122 A N -1.626 121.200 122.820 0.010 0.000 6.458 122 A HA -0.259 4.065 4.320 0.006 0.000 0.279 122 A C -0.706 176.883 177.584 0.008 0.000 2.024 122 A CA 1.707 53.748 52.037 0.007 0.000 0.770 122 A CB -0.716 18.287 19.000 0.005 0.000 1.107 122 A HN 0.033 8.189 8.150 0.009 0.000 0.396 123 R N -2.661 117.838 120.500 -0.000 0.000 2.107 123 R HA -0.115 4.325 4.340 -0.022 -0.113 0.192 123 R C -0.490 175.795 176.300 -0.024 0.000 0.815 123 R CA -0.469 55.624 56.100 -0.012 0.000 0.740 123 R CB -0.185 30.118 30.300 0.005 0.000 1.487 123 R HN 0.155 8.424 8.270 -0.002 0.000 0.292 124 T N -2.341 112.193 114.554 -0.032 0.000 2.803 124 T HA -0.251 4.094 4.350 -0.009 0.000 0.269 124 T C 0.546 175.225 174.700 -0.034 0.000 1.052 124 T CA 2.235 64.321 62.100 -0.024 0.000 1.136 124 T CB 0.098 68.957 68.868 -0.017 0.000 0.864 124 T HN -0.281 7.939 8.240 -0.033 0.000 0.467 125 V N 1.011 120.864 119.914 -0.102 0.000 2.461 125 V HA -0.003 4.125 4.120 0.014 0.000 0.275 125 V C -1.040 175.026 176.094 -0.046 0.000 1.047 125 V CA -1.386 60.851 62.300 -0.104 0.000 0.955 125 V CB 1.024 32.523 31.823 -0.540 0.000 0.988 125 V HN -0.539 7.550 8.190 -0.143 0.016 0.471 126 E N 7.283 127.499 120.200 0.028 0.000 2.465 126 E HA -0.149 4.210 4.350 0.015 0.000 0.260 126 E C 1.373 177.987 176.600 0.023 0.000 0.980 126 E CA 1.160 57.574 56.400 0.024 0.000 0.927 126 E CB 0.404 30.120 29.700 0.027 0.000 0.934 126 E HN 0.294 8.689 8.360 0.059 0.000 0.459 127 S N 6.143 121.859 115.700 0.027 0.000 2.359 127 S HA -0.454 4.036 4.470 0.034 0.000 0.224 127 S C 1.587 176.208 174.600 0.035 0.000 1.035 127 S CA 3.546 61.777 58.200 0.053 0.000 1.018 127 S CB 0.054 63.316 63.200 0.104 0.000 0.876 127 S HN 0.699 9.028 8.310 0.030 0.000 0.448 128 R N -0.172 120.348 120.500 0.033 0.000 2.091 128 R HA -0.378 4.139 4.340 0.035 -0.156 0.238 128 R C 1.765 178.052 176.300 -0.020 0.000 1.136 128 R CA 2.660 58.770 56.100 0.018 0.000 0.959 128 R CB -1.139 29.168 30.300 0.013 0.000 0.856 128 R HN 0.415 8.706 8.270 0.035 0.000 0.437 129 Q N 0.424 120.213 119.800 -0.019 0.000 2.224 129 Q HA -0.197 4.090 4.340 -0.089 0.000 0.203 129 Q C 1.763 177.680 176.000 -0.139 0.000 0.970 129 Q CA 2.640 58.408 55.803 -0.058 0.000 0.865 129 Q CB -0.659 28.082 28.738 0.005 0.000 0.922 129 Q HN -0.137 8.038 8.270 0.006 0.099 0.445 130 A N -0.376 122.389 122.820 -0.093 0.000 1.858 130 A HA -0.348 3.857 4.320 -0.192 0.000 0.216 130 A C 2.073 179.417 177.584 -0.400 0.000 1.190 130 A CA 3.280 55.126 52.037 -0.319 0.000 0.617 130 A CB -0.887 17.592 19.000 -0.868 0.000 0.827 130 A HN -0.107 7.874 8.150 -0.043 0.144 0.443 131 Q N -2.277 117.419 119.800 -0.173 0.000 2.079 131 Q HA -0.414 4.044 4.340 0.196 0.000 0.200 131 Q C 1.972 177.926 176.000 -0.076 0.000 0.974 131 Q CA 2.692 58.524 55.803 0.049 0.000 0.840 131 Q CB -0.470 28.360 28.738 0.153 0.000 0.898 131 Q HN -0.541 7.657 8.270 -0.121 0.000 0.430 132 D N 1.375 121.706 120.400 -0.116 0.000 2.137 132 D HA -0.369 4.205 4.640 -0.110 0.000 0.189 132 D C 2.399 178.536 176.300 -0.272 0.000 0.998 132 D CA 3.729 57.638 54.000 -0.152 0.000 0.839 132 D CB 0.130 40.850 40.800 -0.133 0.000 0.962 132 D HN -0.268 8.046 8.370 -0.093 0.000 0.446 133 L N -4.727 116.264 121.223 -0.386 0.000 2.079 133 L HA -0.166 3.807 4.340 -0.612 0.000 0.210 133 L C 1.903 178.244 176.870 -0.882 0.000 1.081 133 L CA 3.022 57.472 54.840 -0.650 0.000 0.752 133 L CB -1.297 40.373 42.059 -0.648 0.000 0.896 133 L HN -0.426 7.586 8.230 -0.363 0.000 0.433 134 A N -0.851 121.694 122.820 -0.459 0.000 1.940 134 A HA -0.398 3.799 4.320 -0.206 0.000 0.219 134 A C 1.589 179.027 177.584 -0.243 0.000 1.176 134 A CA 2.985 54.880 52.037 -0.238 0.000 0.631 134 A CB -0.654 18.375 19.000 0.048 0.000 0.814 134 A HN -0.380 7.468 8.150 -0.338 0.098 0.446 135 R N -4.508 115.858 120.500 -0.224 0.000 2.148 135 R HA -0.274 4.017 4.340 -0.081 0.000 0.223 135 R C 2.665 178.844 176.300 -0.202 0.000 1.088 135 R CA 2.874 58.886 56.100 -0.147 0.000 0.985 135 R CB -0.119 30.121 30.300 -0.099 0.000 0.880 135 R HN -0.082 7.934 8.270 -0.224 0.119 0.451 136 S N 0.234 115.699 115.700 -0.391 0.000 2.345 136 S HA -0.224 4.148 4.470 -0.163 0.000 0.220 136 S C 1.412 175.911 174.600 -0.169 0.000 1.031 136 S CA 3.239 61.236 58.200 -0.338 0.000 0.996 136 S CB -0.232 62.659 63.200 -0.516 0.000 0.882 136 S HN -0.708 7.124 8.310 -0.527 0.161 0.445 137 Y N -3.572 116.669 120.300 -0.098 0.000 2.583 137 Y HA -0.009 4.475 4.550 -0.111 0.000 0.293 137 Y C 0.908 176.787 175.900 -0.035 0.000 1.157 137 Y CA -1.303 56.743 58.100 -0.090 0.000 1.315 137 Y CB -0.442 37.959 38.460 -0.098 0.000 1.021 137 Y HN -0.616 6.960 8.280 -1.174 0.000 0.536 138 G N -1.963 106.858 108.800 0.036 0.000 2.159 138 G HA2 -0.333 3.633 3.960 0.009 0.000 0.256 138 G HA3 -0.333 3.658 3.960 0.052 0.000 0.256 138 G C -0.523 174.414 174.900 0.062 0.000 0.977 138 G CA 0.309 45.431 45.100 0.038 0.000 0.652 138 G HN -0.599 7.522 8.290 -0.070 0.127 0.531 139 I N -2.119 118.503 120.570 0.087 0.000 2.707 139 I HA 0.515 4.744 4.170 0.098 0.000 0.309 139 I C -2.961 173.219 176.117 0.105 0.000 1.001 139 I CA -3.301 58.067 61.300 0.113 0.000 1.129 139 I CB 0.934 39.036 38.000 0.171 0.000 1.308 139 I HN -0.498 7.702 8.210 0.086 0.062 0.466 140 P HA 0.141 4.631 4.420 0.116 0.000 0.276 140 P C -2.027 175.404 177.300 0.218 0.000 1.244 140 P CA -1.252 61.924 63.100 0.127 0.000 0.801 140 P CB 1.513 33.263 31.700 0.082 0.000 1.006 141 Y N 2.075 122.440 120.300 0.109 0.000 2.593 141 Y HA 0.527 5.492 4.550 0.261 -0.258 0.331 141 Y C -1.556 174.433 175.900 0.148 0.000 0.986 141 Y CA -2.885 55.328 58.100 0.190 0.000 1.262 141 Y CB -0.013 38.570 38.460 0.206 0.000 1.098 141 Y HN -0.147 8.283 8.280 0.250 0.000 0.506 142 I N 8.212 128.665 120.570 -0.194 0.000 2.365 142 I HA 0.216 4.159 4.170 -0.377 0.000 0.291 142 I C -1.971 173.863 176.117 -0.473 0.000 1.004 142 I CA -1.425 59.670 61.300 -0.342 0.000 1.311 142 I CB 2.358 40.273 38.000 -0.141 0.000 1.401 142 I HN 0.301 8.549 8.210 0.064 0.000 0.491 143 E N 9.073 128.980 120.200 -0.488 0.000 2.055 143 E HA 0.430 4.893 4.350 -0.169 -0.215 0.274 143 E C -0.785 175.735 176.600 -0.134 0.000 0.949 143 E CA -1.239 55.000 56.400 -0.268 0.000 0.775 143 E CB 0.727 30.310 29.700 -0.196 0.000 1.097 143 E HN 0.438 8.533 8.360 -0.441 0.000 0.404 144 T N 1.686 116.179 114.554 -0.101 0.000 2.644 144 T HA 0.291 4.605 4.350 -0.060 0.000 0.253 144 T C -1.703 172.975 174.700 -0.037 0.000 0.910 144 T CA -2.133 59.928 62.100 -0.065 0.000 1.066 144 T CB 2.794 71.624 68.868 -0.062 0.000 1.484 144 T HN 0.259 8.431 8.240 -0.114 0.000 0.560 145 S N -1.271 114.418 115.700 -0.018 0.000 2.599 145 S HA 0.232 4.785 4.470 0.013 -0.076 0.269 145 S C -0.281 174.350 174.600 0.051 0.000 1.135 145 S CA -1.062 57.148 58.200 0.017 0.000 1.027 145 S CB 1.699 64.912 63.200 0.022 0.000 1.129 145 S HN 0.100 8.396 8.310 -0.022 0.000 0.458 146 A N 7.888 130.747 122.820 0.065 0.000 2.084 146 A HA -0.257 4.037 4.320 -0.044 0.000 0.221 146 A C -0.250 177.524 177.584 0.315 0.000 1.161 146 A CA 2.789 54.856 52.037 0.050 0.000 0.653 146 A CB -0.692 18.263 19.000 -0.075 0.000 0.802 146 A HN 0.622 8.799 8.150 0.045 0.000 0.457 147 K N -4.542 116.113 120.400 0.424 0.000 2.186 147 K HA -0.079 4.630 4.320 0.649 0.000 0.202 147 K C 1.152 177.842 176.600 0.150 0.000 1.052 147 K CA 1.921 58.412 56.287 0.340 0.000 0.965 147 K CB 0.533 33.026 32.500 -0.011 0.000 0.746 147 K HN -0.390 7.969 8.250 0.273 0.054 0.457 148 T N -5.672 108.933 114.554 0.086 0.000 3.065 148 T HA -0.000 4.369 4.350 0.033 0.000 0.252 148 T C 0.459 175.175 174.700 0.028 0.000 1.099 148 T CA 0.135 62.258 62.100 0.038 0.000 1.063 148 T CB 0.620 69.496 68.868 0.013 0.000 0.948 148 T HN -0.499 7.691 8.240 0.085 0.102 0.506 149 R N -3.909 116.607 120.500 0.028 0.000 3.701 149 R HA -0.427 3.879 4.340 -0.057 0.000 0.276 149 R C -0.197 176.077 176.300 -0.043 0.000 1.150 149 R CA 1.673 57.758 56.100 -0.026 0.000 0.763 149 R CB -3.187 27.103 30.300 -0.017 0.000 1.147 149 R HN 0.025 8.283 8.270 0.057 0.046 0.489 150 Q N -1.113 118.668 119.800 -0.032 0.000 2.200 150 Q HA -0.015 4.303 4.340 -0.036 0.000 0.197 150 Q C 0.725 176.691 176.000 -0.055 0.000 0.953 150 Q CA 2.363 58.144 55.803 -0.037 0.000 0.851 150 Q CB 0.927 29.651 28.738 -0.023 0.000 0.938 150 Q HN -0.749 7.469 8.270 -0.018 0.041 0.488 151 G N -1.402 107.364 108.800 -0.056 0.000 2.545 151 G HA2 0.069 3.988 3.960 -0.069 0.000 0.212 151 G HA3 0.069 3.988 3.960 -0.069 0.000 0.212 151 G C 0.657 175.511 174.900 -0.076 0.000 1.144 151 G CA 0.992 46.051 45.100 -0.068 0.000 0.813 151 G HN 0.069 8.332 8.290 -0.045 0.000 0.531 152 V N -1.291 118.585 119.914 -0.064 0.000 2.357 152 V HA -0.512 3.652 4.120 0.073 0.000 0.257 152 V C 1.211 177.241 176.094 -0.107 0.000 1.082 152 V CA 2.968 65.247 62.300 -0.036 0.000 1.078 152 V CB -0.996 30.761 31.823 -0.110 0.000 0.663 152 V HN -0.010 8.144 8.190 -0.059 0.000 0.455 153 E N -0.619 119.425 120.200 -0.260 0.000 2.072 153 E HA -0.306 3.525 4.350 -0.866 0.000 0.190 153 E C 1.981 178.235 176.600 -0.577 0.000 0.982 153 E CA 3.206 59.232 56.400 -0.623 0.000 0.803 153 E CB -0.577 28.825 29.700 -0.496 0.000 0.755 153 E HN 0.144 8.363 8.360 -0.196 0.024 0.453 154 D N -0.768 119.507 120.400 -0.208 0.000 2.347 154 D HA -0.077 4.594 4.640 0.051 0.000 0.215 154 D C 1.593 177.881 176.300 -0.020 0.000 0.976 154 D CA 2.237 56.211 54.000 -0.044 0.000 0.884 154 D CB -0.646 40.141 40.800 -0.022 0.000 0.915 154 D HN -0.213 7.976 8.370 -0.162 0.084 0.526 155 A N 0.426 123.226 122.820 -0.034 0.000 1.874 155 A HA -0.194 4.080 4.320 -0.077 0.000 0.214 155 A C 1.230 178.752 177.584 -0.104 0.000 1.189 155 A CA 3.031 55.035 52.037 -0.054 0.000 0.615 155 A CB -0.334 18.650 19.000 -0.026 0.000 0.830 155 A HN 0.094 8.035 8.150 -0.051 0.178 0.443 156 F N -3.759 116.111 119.950 -0.134 0.000 2.615 156 F HA -0.073 4.445 4.527 -0.014 0.000 0.297 156 F C 1.880 177.781 175.800 0.168 0.000 1.124 156 F CA 3.276 61.253 58.000 -0.038 0.000 1.451 156 F CB 0.327 39.261 39.000 -0.109 0.000 1.103 156 F HN -0.404 8.092 8.300 0.326 0.000 0.569 157 Y N -2.351 118.010 120.300 0.101 0.000 2.490 157 Y HA 0.045 4.599 4.550 0.007 0.000 0.285 157 Y C 2.098 178.002 175.900 0.006 0.000 1.117 157 Y CA 0.140 58.256 58.100 0.026 0.000 1.262 157 Y CB -1.043 37.424 38.460 0.012 0.000 1.043 157 Y HN -0.031 8.197 8.280 0.130 0.131 0.553 158 T N 2.823 117.474 114.554 0.163 0.000 2.809 158 T HA -0.247 4.158 4.350 0.092 0.000 0.260 158 T C 1.301 176.045 174.700 0.074 0.000 1.039 158 T CA 3.897 66.050 62.100 0.089 0.000 1.141 158 T CB -0.085 68.814 68.868 0.051 0.000 0.869 158 T HN -0.558 7.733 8.240 0.133 0.028 0.437 159 L N 0.929 122.177 121.223 0.042 0.000 1.990 159 L HA -0.388 3.982 4.340 0.051 0.000 0.213 159 L C 1.448 178.373 176.870 0.092 0.000 1.072 159 L CA 3.494 58.358 54.840 0.039 0.000 0.755 159 L CB -0.162 41.869 42.059 -0.047 0.000 0.889 159 L HN -0.694 7.540 8.230 0.008 0.000 0.432 160 V N -1.886 118.092 119.914 0.108 0.000 2.490 160 V HA -0.466 3.782 4.120 0.213 0.000 0.250 160 V C 2.174 178.329 176.094 0.102 0.000 1.061 160 V CA 3.459 65.834 62.300 0.124 0.000 1.064 160 V CB -0.574 31.248 31.823 -0.003 0.000 0.670 160 V HN -0.685 7.574 8.190 0.114 0.000 0.461 161 R N -1.514 119.030 120.500 0.072 0.000 2.154 161 R HA -0.434 3.921 4.340 0.025 0.000 0.248 161 R C 2.449 178.800 176.300 0.084 0.000 1.155 161 R CA 3.254 59.388 56.100 0.056 0.000 0.979 161 R CB -0.553 29.780 30.300 0.056 0.000 0.869 161 R HN -0.151 7.955 8.270 0.084 0.215 0.452 162 E N -1.383 118.882 120.200 0.108 0.000 2.112 162 E HA -0.228 4.187 4.350 0.110 0.000 0.190 162 E C 2.127 178.842 176.600 0.192 0.000 0.979 162 E CA 2.668 59.144 56.400 0.128 0.000 0.814 162 E CB 0.074 29.845 29.700 0.119 0.000 0.762 162 E HN -0.398 7.879 8.360 0.106 0.147 0.460 163 I N 0.334 121.046 120.570 0.237 0.000 2.201 163 I HA -0.387 4.085 4.170 0.503 0.000 0.233 163 I C 1.811 178.110 176.117 0.303 0.000 1.067 163 I CA 3.656 65.191 61.300 0.391 0.000 1.354 163 I CB 0.067 38.300 38.000 0.388 0.000 1.108 163 I HN -0.591 7.638 8.210 0.205 0.104 0.411 164 R N -1.271 119.433 120.500 0.341 0.000 2.204 164 R HA -0.412 4.088 4.340 0.267 0.000 0.253 164 R C 2.035 178.310 176.300 -0.041 0.000 1.172 164 R CA 3.152 59.367 56.100 0.192 0.000 0.994 164 R CB -0.826 29.523 30.300 0.082 0.000 0.874 164 R HN -0.151 8.311 8.270 0.439 0.071 0.462 165 Q N -3.747 116.056 119.800 0.004 0.000 2.083 165 Q HA -0.217 4.107 4.340 -0.027 0.000 0.198 165 Q C 2.049 178.028 176.000 -0.036 0.000 0.969 165 Q CA 2.895 58.693 55.803 -0.010 0.000 0.838 165 Q CB 0.171 28.934 28.738 0.041 0.000 0.900 165 Q HN -0.533 7.747 8.270 0.075 0.036 0.436 166 H N -0.305 118.795 119.070 0.051 0.000 2.289 166 H HA -0.405 4.168 4.556 0.029 0.000 0.296 166 H C 1.582 176.924 175.328 0.024 0.000 1.091 166 H CA 3.311 59.378 56.048 0.033 0.000 1.274 166 H CB -0.765 29.014 29.762 0.028 0.000 1.364 166 H HN -0.111 8.175 8.280 0.146 0.082 0.490 167 K N -0.788 119.019 120.400 -0.988 0.000 2.189 167 K HA -0.459 3.774 4.320 -0.144 0.000 0.207 167 K C 1.742 178.273 176.600 -0.116 0.000 1.046 167 K CA 2.668 58.694 56.287 -0.436 0.000 0.928 167 K CB -0.847 31.377 32.500 -0.460 0.000 0.720 167 K HN -0.517 6.498 8.250 -2.058 0.000 0.458 168 L N -2.315 118.850 121.223 -0.096 0.000 2.379 168 L HA 0.028 4.353 4.340 -0.024 0.000 0.190 168 L C 1.169 178.041 176.870 0.003 0.000 1.111 168 L CA 1.447 56.268 54.840 -0.032 0.000 0.820 168 L CB 0.463 42.502 42.059 -0.032 0.000 1.046 168 L HN -0.322 7.675 8.230 -0.139 0.150 0.485 169 R N -2.188 118.320 120.500 0.014 0.000 2.244 169 R HA -0.451 3.902 4.340 0.022 0.000 0.252 169 R C 1.647 177.971 176.300 0.041 0.000 1.177 169 R CA 2.568 58.687 56.100 0.031 0.000 1.004 169 R CB -0.757 29.570 30.300 0.046 0.000 0.873 169 R HN -0.334 7.938 8.270 0.003 0.000 0.469 170 K N -1.216 119.218 120.400 0.056 0.000 2.008 170 K HA -0.408 3.955 4.320 0.072 0.000 0.231 170 K C 1.237 177.859 176.600 0.036 0.000 1.031 170 K CA 2.844 59.166 56.287 0.059 0.000 0.995 170 K CB -0.023 32.512 32.500 0.059 0.000 0.747 170 K HN -0.481 7.750 8.250 0.061 0.056 0.447 171 L N 0.000 121.239 121.223 0.026 0.000 2.949 171 L HA 0.000 4.350 4.340 0.017 0.000 0.249 171 L CA 0.000 54.851 54.840 0.019 0.000 0.813 171 L CB 0.000 42.067 42.059 0.014 0.000 0.961 171 L HN 0.000 8.245 8.230 0.025 0.000 0.502