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 2el8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEVL AKEEARRALE TPSCFLKVSR LEAQLLLERY PECGNLLLRP DATA SEQUENCE SGDGADGVSV TTRQMHNGTH VVRHYKVKRE GPKYVIDVEQ PFSCTSLDAV DATA SEQUENCE VNYFVSHTKK ALVPFLLD 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 S N 0.673 116.373 115.700 0.001 0.000 2.605 2 S HA 0.637 5.107 4.470 0.001 0.000 0.279 2 S C -1.316 173.284 174.600 0.001 0.000 1.166 2 S CA -0.383 57.818 58.200 0.001 0.000 0.975 2 S CB 0.955 64.155 63.200 0.001 0.000 1.111 2 S HN 0.588 8.899 8.310 0.001 0.000 0.465 3 S N 2.264 117.965 115.700 0.001 0.000 2.636 3 S HA 0.696 5.167 4.470 0.001 0.000 0.266 3 S C -2.212 172.388 174.600 0.001 0.000 1.147 3 S CA -0.113 58.087 58.200 0.001 0.000 0.815 3 S CB 1.616 64.817 63.200 0.001 0.000 1.119 3 S HN 0.388 8.698 8.310 0.001 0.000 0.470 4 G N 1.062 109.862 108.800 0.001 0.000 2.225 4 G HA2 -0.073 3.888 3.960 0.001 0.000 0.184 4 G HA3 -0.073 3.888 3.960 0.001 0.000 0.184 4 G C -2.181 172.720 174.900 0.001 0.000 2.549 4 G CA -0.363 44.738 45.100 0.001 0.000 0.925 4 G HN -0.011 8.280 8.290 0.001 0.000 0.550 5 S N 1.875 117.576 115.700 0.001 0.000 2.736 5 S HA 0.438 4.909 4.470 0.001 0.000 0.285 5 S C -0.994 173.607 174.600 0.002 0.000 1.163 5 S CA 0.211 58.412 58.200 0.001 0.000 1.025 5 S CB 1.489 64.690 63.200 0.001 0.000 1.030 5 S HN -0.148 8.163 8.310 0.001 0.000 0.486 6 S N 3.947 119.648 115.700 0.002 0.000 2.564 6 S HA 0.120 4.591 4.470 0.002 0.000 0.274 6 S C -0.185 174.416 174.600 0.002 0.000 1.124 6 S CA -0.256 57.946 58.200 0.002 0.000 0.869 6 S CB 1.169 64.370 63.200 0.002 0.000 1.105 6 S HN 0.021 8.332 8.310 0.002 0.000 0.472 7 G N 0.920 109.721 108.800 0.002 0.000 2.464 7 G HA2 -0.093 3.868 3.960 0.002 0.000 0.231 7 G HA3 -0.093 3.868 3.960 0.002 0.000 0.231 7 G C -0.329 174.572 174.900 0.002 0.000 1.267 7 G CA -0.244 44.857 45.100 0.002 0.000 0.863 7 G HN -0.071 8.220 8.290 0.002 0.000 0.559 8 E N 1.516 121.717 120.200 0.002 0.000 2.478 8 E HA -0.213 4.138 4.350 0.002 0.000 0.262 8 E C 1.237 177.838 176.600 0.002 0.000 1.243 8 E CA 0.049 56.450 56.400 0.002 0.000 1.039 8 E CB 0.508 30.209 29.700 0.002 0.000 0.983 8 E HN -0.205 8.156 8.360 0.002 0.000 0.479 9 V N -2.844 117.071 119.914 0.002 0.000 2.418 9 V HA -0.372 3.749 4.120 0.002 0.000 0.258 9 V C -0.140 175.955 176.094 0.002 0.000 1.088 9 V CA 1.754 64.055 62.300 0.002 0.000 1.091 9 V CB 0.059 31.883 31.823 0.001 0.000 0.669 9 V HN 0.269 8.460 8.190 0.001 0.000 0.461 10 L N -4.069 117.155 121.223 0.002 0.000 4.061 10 L HA -0.305 4.036 4.340 0.002 0.000 0.466 10 L C -0.720 176.151 176.870 0.002 0.000 1.140 10 L CA 0.632 55.473 54.840 0.002 0.000 0.764 10 L CB -0.751 41.309 42.059 0.002 0.000 1.688 10 L HN -0.384 7.803 8.230 0.002 0.044 0.855 11 A N -1.163 121.658 122.820 0.002 0.000 2.390 11 A HA 0.166 4.487 4.320 0.001 0.000 0.232 11 A C 0.140 177.725 177.584 0.001 0.000 1.233 11 A CA 0.169 52.207 52.037 0.001 0.000 0.907 11 A CB 0.134 19.135 19.000 0.001 0.000 0.967 11 A HN -0.106 8.037 8.150 0.002 0.008 0.512 12 K N -0.874 119.527 120.400 0.002 0.000 2.681 12 K HA 0.151 4.472 4.320 0.002 0.000 0.211 12 K C -1.142 175.459 176.600 0.002 0.000 1.075 12 K CA -0.479 55.809 56.287 0.002 0.000 1.141 12 K CB -0.509 31.992 32.500 0.002 0.000 0.896 12 K HN -0.229 7.958 8.250 0.002 0.064 0.470 13 E N 0.164 120.366 120.200 0.002 0.000 2.175 13 E HA 0.135 4.486 4.350 0.003 0.000 0.278 13 E C -0.525 176.077 176.600 0.003 0.000 0.969 13 E CA -0.209 56.192 56.400 0.003 0.000 0.796 13 E CB 0.729 30.431 29.700 0.003 0.000 1.104 13 E HN -0.057 8.222 8.360 0.002 0.082 0.395 14 E N 1.183 121.385 120.200 0.004 0.000 2.367 14 E HA 0.252 4.605 4.350 0.004 0.000 0.273 14 E C -1.549 175.055 176.600 0.006 0.000 0.903 14 E CA -0.174 56.228 56.400 0.004 0.000 0.764 14 E CB 2.236 31.939 29.700 0.004 0.000 1.252 14 E HN 0.330 8.692 8.360 0.004 0.000 0.446 15 A N 1.237 124.062 122.820 0.007 0.000 2.566 15 A HA 0.242 4.568 4.320 0.010 0.000 0.297 15 A C -0.933 176.659 177.584 0.013 0.000 1.059 15 A CA -0.145 51.898 52.037 0.010 0.000 0.691 15 A CB 1.267 20.273 19.000 0.010 0.000 1.282 15 A HN 0.185 8.339 8.150 0.006 0.000 0.401 16 R N 0.298 120.808 120.500 0.016 0.000 2.344 16 R HA 0.209 4.561 4.340 0.021 0.000 0.209 16 R C -0.465 175.852 176.300 0.028 0.000 0.886 16 R CA -0.069 56.043 56.100 0.021 0.000 1.040 16 R CB 0.400 30.712 30.300 0.020 0.000 1.114 16 R HN 0.462 8.740 8.270 0.014 0.000 0.547 17 R N -2.042 118.473 120.500 0.025 0.000 3.211 17 R HA -0.272 4.081 4.340 0.022 0.000 0.240 17 R C -1.968 174.352 176.300 0.034 0.000 0.915 17 R CA 1.047 57.165 56.100 0.029 0.000 0.621 17 R CB -2.161 28.161 30.300 0.036 0.000 1.008 17 R HN 0.117 8.399 8.270 0.019 0.000 0.471 18 A N -2.178 120.657 122.820 0.025 0.000 3.218 18 A HA 0.248 4.685 4.320 0.023 -0.103 0.321 18 A C -0.340 177.248 177.584 0.007 0.000 1.012 18 A CA -1.059 50.991 52.037 0.021 0.000 0.948 18 A CB 0.227 19.245 19.000 0.029 0.000 1.050 18 A HN -0.245 7.910 8.150 0.021 0.007 0.492 19 L N -1.514 119.708 121.223 -0.002 0.000 1.948 19 L HA -0.332 4.008 4.340 0.000 0.000 0.212 19 L C 0.933 177.796 176.870 -0.011 0.000 1.074 19 L CA 2.497 57.334 54.840 -0.006 0.000 0.753 19 L CB 0.131 42.184 42.059 -0.010 0.000 0.888 19 L HN -0.263 7.966 8.230 -0.001 0.000 0.432 20 E N -5.891 114.290 120.200 -0.032 0.000 2.330 20 E HA -0.151 4.200 4.350 0.001 0.000 0.200 20 E C -0.551 176.015 176.600 -0.057 0.000 0.922 20 E CA 0.254 56.636 56.400 -0.031 0.000 0.935 20 E CB 0.476 30.148 29.700 -0.046 0.000 0.917 20 E HN 0.043 8.374 8.360 -0.048 0.000 0.491 21 T N -1.582 112.899 114.554 -0.122 0.000 2.929 21 T HA 0.313 4.571 4.350 -0.152 0.000 0.284 21 T C -1.924 172.747 174.700 -0.048 0.000 1.014 21 T CA -3.584 58.411 62.100 -0.176 0.000 1.051 21 T CB 1.147 69.720 68.868 -0.492 0.000 1.028 21 T HN -0.563 7.604 8.240 -0.123 0.000 0.485 22 P HA 0.268 4.716 4.420 0.048 0.000 0.271 22 P C 0.948 178.315 177.300 0.112 0.000 1.216 22 P CA -0.215 62.922 63.100 0.062 0.000 0.771 22 P CB 1.370 33.114 31.700 0.073 0.000 0.864 23 S N 1.794 117.545 115.700 0.086 0.000 2.381 23 S HA -0.382 4.148 4.470 0.099 0.000 0.230 23 S C 1.978 176.650 174.600 0.120 0.000 1.052 23 S CA 3.409 61.664 58.200 0.093 0.000 1.068 23 S CB -0.375 62.859 63.200 0.057 0.000 0.918 23 S HN 0.515 8.862 8.310 0.063 0.000 0.448 24 C N -1.028 118.337 119.300 0.109 0.000 2.385 24 C HA -0.315 4.235 4.460 0.092 -0.035 0.275 24 C C 1.046 176.122 174.990 0.144 0.000 1.199 24 C CA 0.393 59.480 59.018 0.115 0.000 1.782 24 C CB -0.351 27.451 27.740 0.102 0.000 2.068 24 C HN -0.232 8.051 8.230 0.090 0.001 0.471 25 F N 3.874 123.834 119.950 0.017 0.000 2.586 25 F HA -0.365 4.151 4.527 -0.018 0.000 0.344 25 F C -1.164 174.637 175.800 0.001 0.000 1.188 25 F CA 2.075 60.071 58.000 -0.006 0.000 1.359 25 F CB 0.999 39.985 39.000 -0.024 0.000 1.129 25 F HN -0.388 7.958 8.300 0.281 0.122 0.609 26 L N -0.060 120.525 121.223 -1.062 0.000 2.518 26 L HA 0.431 4.625 4.340 -0.243 0.000 0.257 26 L C -1.907 174.452 176.870 -0.852 0.000 0.980 26 L CA -1.211 53.254 54.840 -0.624 0.000 0.837 26 L CB 2.408 44.280 42.059 -0.311 0.000 1.410 26 L HN -0.163 6.909 8.230 -1.930 0.000 0.410 27 K N 2.992 123.206 120.400 -0.311 0.000 2.250 27 K HA 0.333 4.541 4.320 -0.186 0.000 0.280 27 K C -1.370 175.142 176.600 -0.147 0.000 1.098 27 K CA -0.087 56.106 56.287 -0.155 0.000 0.916 27 K CB -0.377 32.136 32.500 0.021 0.000 1.209 27 K HN 0.166 8.324 8.250 -0.154 0.000 0.461 28 V N 0.827 120.638 119.914 -0.172 0.000 3.232 28 V HA 0.312 4.382 4.120 -0.084 0.000 0.303 28 V C -1.685 174.357 176.094 -0.087 0.000 1.311 28 V CA -2.555 59.670 62.300 -0.124 0.000 1.061 28 V CB 3.167 34.892 31.823 -0.163 0.000 1.085 28 V HN -0.210 7.853 8.190 -0.212 0.000 0.447 29 S N 0.962 116.627 115.700 -0.058 0.000 2.617 29 S HA 0.341 4.797 4.470 -0.024 0.000 0.283 29 S C 1.393 175.977 174.600 -0.027 0.000 1.189 29 S CA -1.064 57.116 58.200 -0.033 0.000 1.036 29 S CB 1.966 65.153 63.200 -0.023 0.000 1.014 29 S HN 0.023 8.299 8.310 -0.057 0.000 0.522 30 R N 5.202 125.701 120.500 -0.002 0.000 2.143 30 R HA -0.462 3.932 4.340 0.090 0.000 0.239 30 R C 1.751 178.051 176.300 -0.001 0.000 1.126 30 R CA 4.243 60.356 56.100 0.023 0.000 0.927 30 R CB -0.308 29.980 30.300 -0.020 0.000 0.860 30 R HN 0.582 8.852 8.270 -0.001 0.000 0.433 31 L N -3.833 117.378 121.223 -0.019 0.000 2.123 31 L HA -0.372 3.955 4.340 -0.021 0.000 0.217 31 L C 2.651 179.513 176.870 -0.015 0.000 1.081 31 L CA 3.279 58.107 54.840 -0.019 0.000 0.772 31 L CB -0.813 41.235 42.059 -0.019 0.000 0.890 31 L HN 0.118 8.334 8.230 -0.023 0.000 0.437 32 E N -2.165 118.021 120.200 -0.024 0.000 2.030 32 E HA -0.209 4.133 4.350 -0.014 0.000 0.189 32 E C 2.198 178.760 176.600 -0.064 0.000 0.974 32 E CA 2.379 58.759 56.400 -0.033 0.000 0.807 32 E CB -0.088 29.585 29.700 -0.045 0.000 0.771 32 E HN -0.013 8.187 8.360 -0.026 0.144 0.451 33 A N -0.093 122.671 122.820 -0.093 0.000 2.067 33 A HA -0.349 3.798 4.320 -0.288 0.000 0.224 33 A C 1.885 179.409 177.584 -0.100 0.000 1.172 33 A CA 2.930 54.872 52.037 -0.157 0.000 0.662 33 A CB -0.915 18.022 19.000 -0.106 0.000 0.814 33 A HN 0.278 8.274 8.150 -0.076 0.108 0.468 34 Q N -2.767 117.027 119.800 -0.009 0.000 1.990 34 Q HA -0.132 4.240 4.340 0.053 0.000 0.195 34 Q C 2.555 178.564 176.000 0.016 0.000 0.977 34 Q CA 2.244 58.065 55.803 0.029 0.000 0.828 34 Q CB 0.559 29.322 28.738 0.040 0.000 0.896 34 Q HN -0.468 7.747 8.270 -0.003 0.052 0.447 35 L N -0.471 120.759 121.223 0.013 0.000 2.013 35 L HA -0.320 4.031 4.340 0.019 0.000 0.212 35 L C 1.823 178.736 176.870 0.072 0.000 1.073 35 L CA 3.116 57.973 54.840 0.027 0.000 0.753 35 L CB -1.161 40.910 42.059 0.020 0.000 0.890 35 L HN -0.733 7.500 8.230 0.005 0.000 0.432 36 L N -3.078 118.186 121.223 0.067 0.000 2.211 36 L HA -0.524 4.024 4.340 0.347 0.000 0.216 36 L C 2.440 179.510 176.870 0.334 0.000 1.092 36 L CA 2.869 57.815 54.840 0.178 0.000 0.767 36 L CB -0.915 41.071 42.059 -0.123 0.000 0.894 36 L HN 0.214 8.346 8.230 0.012 0.105 0.437 37 L N -2.855 118.472 121.223 0.173 0.000 2.007 37 L HA -0.338 4.253 4.340 0.419 0.000 0.205 37 L C 1.889 178.877 176.870 0.196 0.000 1.073 37 L CA 2.944 57.928 54.840 0.240 0.000 0.744 37 L CB -0.342 41.797 42.059 0.133 0.000 0.898 37 L HN -0.128 7.967 8.230 0.068 0.175 0.435 38 E N -2.971 117.291 120.200 0.102 0.000 2.153 38 E HA -0.300 4.077 4.350 0.044 0.000 0.194 38 E C 2.061 178.661 176.600 -0.000 0.000 0.988 38 E CA 2.274 58.696 56.400 0.037 0.000 0.811 38 E CB -0.761 28.927 29.700 -0.019 0.000 0.746 38 E HN -0.567 7.842 8.360 0.083 0.000 0.466 39 R N -1.323 119.183 120.500 0.010 0.000 2.062 39 R HA -0.171 4.032 4.340 -0.227 0.000 0.231 39 R C 1.020 177.094 176.300 -0.377 0.000 1.136 39 R CA 2.586 58.570 56.100 -0.193 0.000 0.948 39 R CB 1.014 31.232 30.300 -0.137 0.000 0.845 39 R HN -0.044 8.253 8.270 0.087 0.025 0.430 40 Y N -3.387 116.978 120.300 0.108 0.000 2.837 40 Y HA 0.313 4.867 4.550 0.007 0.000 0.356 40 Y C -2.373 173.545 175.900 0.030 0.000 1.035 40 Y CA -2.747 55.377 58.100 0.040 0.000 1.165 40 Y CB -0.213 38.236 38.460 -0.018 0.000 1.147 40 Y HN -0.606 7.920 8.280 0.410 0.000 0.628 41 P HA -0.125 4.440 4.420 0.133 -0.065 0.216 41 P C 0.822 178.151 177.300 0.048 0.000 1.153 41 P CA 1.092 64.247 63.100 0.092 0.000 0.844 41 P CB 0.773 32.508 31.700 0.058 0.000 0.787 42 E N -1.142 119.073 120.200 0.025 0.000 2.171 42 E HA -0.239 4.114 4.350 0.005 0.000 0.197 42 E C 1.241 177.815 176.600 -0.043 0.000 0.997 42 E CA 2.480 58.880 56.400 -0.001 0.000 0.810 42 E CB -0.687 29.013 29.700 0.001 0.000 0.738 42 E HN 0.425 8.803 8.360 0.030 0.000 0.467 43 C N -0.505 118.734 119.300 -0.102 0.000 2.269 43 C HA 0.081 4.422 4.460 -0.199 0.000 0.378 43 C C -0.390 174.455 174.990 -0.241 0.000 1.319 43 C CA -0.688 58.170 59.018 -0.267 0.000 1.721 43 C CB -2.304 25.097 27.740 -0.566 0.000 1.998 43 C HN -0.504 7.662 8.230 -0.058 0.029 0.582 44 G N 0.813 109.582 108.800 -0.053 0.000 2.894 44 G HA2 -0.430 3.563 3.960 0.054 0.000 0.247 44 G HA3 -0.430 3.852 3.960 0.042 -0.296 0.247 44 G C -0.938 174.066 174.900 0.173 0.000 1.442 44 G CA 0.450 45.578 45.100 0.046 0.000 0.897 44 G HN -0.672 7.478 8.290 -0.034 0.119 0.550 45 N N -2.279 116.539 118.700 0.196 0.000 2.193 45 N HA -0.065 4.882 4.740 0.346 0.000 0.210 45 N C -0.387 175.233 175.510 0.182 0.000 1.215 45 N CA -0.041 53.149 53.050 0.234 0.000 0.901 45 N CB 2.320 40.905 38.487 0.162 0.000 1.060 45 N HN -0.157 8.309 8.380 0.143 0.000 0.508 46 L N 2.773 124.088 121.223 0.154 0.000 2.433 46 L HA 0.156 4.683 4.340 0.047 -0.159 0.284 46 L C -2.440 174.479 176.870 0.082 0.000 1.120 46 L CA 0.711 55.600 54.840 0.082 0.000 0.879 46 L CB -0.171 41.924 42.059 0.060 0.000 1.232 46 L HN -0.588 7.734 8.230 0.152 0.000 0.454 47 L N 1.443 122.650 121.223 -0.027 0.000 2.350 47 L HA 0.586 4.927 4.340 0.002 0.000 0.260 47 L C -2.419 174.351 176.870 -0.168 0.000 1.015 47 L CA -1.746 53.031 54.840 -0.105 0.000 0.821 47 L CB 3.948 45.784 42.059 -0.370 0.000 1.370 47 L HN 0.257 8.445 8.230 -0.069 0.000 0.416 48 L N 0.070 121.200 121.223 -0.156 0.000 2.341 48 L HA 0.660 5.084 4.340 -0.107 -0.148 0.278 48 L C -0.990 175.727 176.870 -0.256 0.000 1.005 48 L CA -0.740 54.053 54.840 -0.078 0.000 0.818 48 L CB 2.567 44.752 42.059 0.209 0.000 1.259 48 L HN 0.466 8.600 8.230 -0.160 0.000 0.418 49 R N 0.553 120.977 120.500 -0.127 0.000 2.686 49 R HA 0.797 4.889 4.340 -0.414 0.000 0.286 49 R C -2.627 173.735 176.300 0.104 0.000 0.969 49 R CA -3.890 52.122 56.100 -0.147 0.000 0.898 49 R CB 1.349 31.562 30.300 -0.145 0.000 1.183 49 R HN -0.078 8.149 8.270 -0.071 0.000 0.456 50 P HA 0.125 4.663 4.420 0.196 0.000 0.271 50 P C -0.410 176.942 177.300 0.086 0.000 1.233 50 P CA -0.335 62.875 63.100 0.183 0.000 0.764 50 P CB 0.163 31.991 31.700 0.212 0.000 0.825 51 S N 4.588 120.328 115.700 0.068 0.000 2.641 51 S HA -0.082 4.423 4.470 0.059 0.000 0.251 51 S C 1.128 175.747 174.600 0.032 0.000 1.332 51 S CA 0.647 58.876 58.200 0.049 0.000 0.968 51 S CB 0.705 63.928 63.200 0.039 0.000 0.987 51 S HN 0.194 8.544 8.310 0.066 0.000 0.587 52 G N -0.728 108.085 108.800 0.021 0.000 2.763 52 G HA2 0.090 4.059 3.960 0.014 0.000 0.205 52 G HA3 0.090 4.055 3.960 0.008 0.000 0.205 52 G C -0.889 174.015 174.900 0.007 0.000 1.137 52 G CA 1.002 46.109 45.100 0.012 0.000 0.839 52 G HN 0.444 8.747 8.290 0.022 0.000 0.596 53 D N -3.214 117.190 120.400 0.006 0.000 2.692 53 D HA 0.063 4.704 4.640 0.003 0.000 0.303 53 D C 0.289 176.591 176.300 0.004 0.000 1.278 53 D CA -0.539 53.463 54.000 0.003 0.000 0.852 53 D CB 1.206 42.007 40.800 0.001 0.000 1.375 53 D HN -0.619 7.755 8.370 0.007 0.000 0.453 54 G N 0.303 109.105 108.800 0.003 0.000 3.597 54 G HA2 -0.210 3.752 3.960 0.003 0.000 0.202 54 G HA3 -0.210 3.753 3.960 0.005 0.000 0.202 54 G C -1.590 173.313 174.900 0.005 0.000 1.702 54 G CA -0.198 44.904 45.100 0.004 0.000 1.354 54 G HN 0.277 8.568 8.290 0.002 0.000 0.609 55 A N 1.301 124.125 122.820 0.007 0.000 2.483 55 A HA 0.249 4.572 4.320 0.005 0.000 0.286 55 A C -2.451 175.132 177.584 -0.001 0.000 1.207 55 A CA -0.541 51.499 52.037 0.006 0.000 0.764 55 A CB 1.690 20.697 19.000 0.012 0.000 1.341 55 A HN -0.006 8.149 8.150 0.008 0.000 0.428 56 D N 0.557 120.954 120.400 -0.006 0.000 2.280 56 D HA 0.322 4.948 4.640 -0.024 0.000 0.236 56 D C -0.906 175.371 176.300 -0.039 0.000 1.082 56 D CA 0.024 54.011 54.000 -0.021 0.000 0.834 56 D CB 0.573 41.362 40.800 -0.018 0.000 1.100 56 D HN 0.144 8.514 8.370 -0.000 0.000 0.486 57 G N 0.427 109.189 108.800 -0.063 0.000 2.369 57 G HA2 -0.147 3.707 3.960 -0.177 0.000 0.295 57 G HA3 -0.147 4.004 3.960 -0.080 -0.239 0.295 57 G C -2.692 172.164 174.900 -0.073 0.000 1.298 57 G CA -0.473 44.565 45.100 -0.102 0.000 0.940 57 G HN -0.178 8.079 8.290 -0.055 0.000 0.536 58 V N -0.874 118.988 119.914 -0.086 0.000 2.881 58 V HA 0.228 4.354 4.120 0.011 0.000 0.316 58 V C -1.732 174.365 176.094 0.006 0.000 1.070 58 V CA -1.460 60.826 62.300 -0.023 0.000 0.976 58 V CB 3.661 35.464 31.823 -0.034 0.000 1.038 58 V HN 0.090 8.201 8.190 -0.131 0.000 0.446 59 S N 2.924 118.645 115.700 0.035 0.000 2.681 59 S HA 0.527 5.181 4.470 0.053 -0.153 0.299 59 S C -1.414 173.157 174.600 -0.048 0.000 1.113 59 S CA -1.559 56.659 58.200 0.029 0.000 1.013 59 S CB 2.257 65.504 63.200 0.080 0.000 1.076 59 S HN -0.285 8.061 8.310 0.059 0.000 0.534 60 V N 3.288 123.164 119.914 -0.064 0.000 2.349 60 V HA 0.276 4.413 4.120 -0.185 -0.129 0.284 60 V C -0.338 175.659 176.094 -0.161 0.000 1.014 60 V CA -1.872 60.335 62.300 -0.155 0.000 0.826 60 V CB 0.650 32.275 31.823 -0.330 0.000 1.009 60 V HN 0.051 8.337 8.190 0.046 -0.068 0.431 61 T N 11.095 125.445 114.554 -0.339 0.000 2.729 61 T HA 0.549 4.781 4.350 -0.554 -0.215 0.296 61 T C -0.385 174.257 174.700 -0.097 0.000 0.928 61 T CA 0.065 61.914 62.100 -0.419 0.000 1.045 61 T CB 0.172 68.722 68.868 -0.530 0.000 0.902 61 T HN 0.763 8.813 8.240 -0.316 0.000 0.500 62 T N 1.882 116.469 114.554 0.055 0.000 2.937 62 T HA 0.444 5.003 4.350 0.097 -0.151 0.297 62 T C -1.332 173.463 174.700 0.158 0.000 0.991 62 T CA -1.558 60.624 62.100 0.137 0.000 0.990 62 T CB 2.701 71.711 68.868 0.236 0.000 0.991 62 T HN 0.744 9.034 8.240 0.083 0.000 0.440 63 R N 6.998 127.582 120.500 0.139 0.000 2.346 63 R HA 0.368 4.931 4.340 0.150 -0.132 0.309 63 R C -0.780 175.608 176.300 0.145 0.000 1.119 63 R CA -1.059 55.128 56.100 0.144 0.000 1.112 63 R CB 0.070 30.452 30.300 0.135 0.000 1.132 63 R HN 0.394 8.741 8.270 0.127 0.000 0.538 64 Q N 4.424 124.317 119.800 0.155 0.000 2.215 64 Q HA 0.150 4.560 4.340 0.117 0.000 0.256 64 Q C -0.503 175.571 176.000 0.123 0.000 0.972 64 Q CA -1.007 54.876 55.803 0.134 0.000 0.889 64 Q CB 2.026 30.848 28.738 0.140 0.000 1.281 64 Q HN -0.035 8.338 8.270 0.172 0.000 0.456 65 M N 2.388 122.036 119.600 0.080 0.000 2.246 65 M HA -0.110 4.398 4.480 0.048 0.000 0.350 65 M C -0.441 175.893 176.300 0.058 0.000 1.406 65 M CA 0.332 55.662 55.300 0.050 0.000 1.089 65 M CB 0.122 32.730 32.600 0.013 0.000 1.782 65 M HN 0.131 8.462 8.290 0.068 0.000 0.457 66 H N 7.413 126.478 119.070 -0.009 0.000 2.840 66 H HA 0.228 4.788 4.556 0.006 0.000 0.340 66 H C -0.538 174.777 175.328 -0.022 0.000 1.004 66 H CA -0.150 55.896 56.048 -0.003 0.000 1.288 66 H CB 2.464 32.234 29.762 0.013 0.000 1.607 66 H HN 0.091 8.436 8.280 0.108 0.000 0.522 67 N N 5.796 124.580 118.700 0.140 0.000 2.666 67 N HA -0.358 4.412 4.740 0.050 0.000 0.248 67 N C -0.550 174.981 175.510 0.035 0.000 1.118 67 N CA 0.940 54.050 53.050 0.101 0.000 0.722 67 N CB -0.725 37.860 38.487 0.162 0.000 1.050 67 N HN 0.926 9.300 8.380 -0.010 0.000 0.550 68 G N -5.711 103.090 108.800 0.001 0.000 2.272 68 G HA2 -0.329 3.589 3.960 -0.071 0.000 0.280 68 G HA3 -0.329 3.607 3.960 -0.041 0.000 0.280 68 G C -1.218 173.618 174.900 -0.107 0.000 1.067 68 G CA 0.437 45.505 45.100 -0.053 0.000 0.902 68 G HN 0.020 8.265 8.290 0.008 0.049 0.500 69 T N -0.338 114.151 114.554 -0.108 0.000 2.901 69 T HA 0.202 4.421 4.350 -0.218 0.000 0.293 69 T C -1.802 172.780 174.700 -0.196 0.000 1.084 69 T CA -2.039 59.970 62.100 -0.151 0.000 1.008 69 T CB 1.912 70.761 68.868 -0.032 0.000 1.170 69 T HN -0.250 7.868 8.240 -0.040 0.098 0.509 70 H N 4.618 123.712 119.070 0.041 0.000 2.741 70 H HA 0.186 4.775 4.556 0.054 0.000 0.282 70 H C -0.762 174.587 175.328 0.035 0.000 1.122 70 H CA 0.281 56.354 56.048 0.042 0.000 1.293 70 H CB -0.130 29.651 29.762 0.032 0.000 1.415 70 H HN 0.197 8.467 8.280 -0.017 0.000 0.472 71 V N 4.085 124.081 119.914 0.137 0.000 2.932 71 V HA 0.291 4.459 4.120 0.079 0.000 0.307 71 V C -2.619 173.536 176.094 0.103 0.000 1.147 71 V CA -0.741 61.611 62.300 0.087 0.000 0.951 71 V CB 3.938 35.776 31.823 0.025 0.000 1.031 71 V HN 0.112 8.386 8.190 0.139 0.000 0.426 72 V N 5.869 125.840 119.914 0.094 0.000 2.715 72 V HA 0.250 4.575 4.120 0.140 -0.121 0.310 72 V C -1.603 174.574 176.094 0.139 0.000 1.054 72 V CA -2.452 59.927 62.300 0.132 0.000 0.928 72 V CB 2.000 33.917 31.823 0.157 0.000 1.007 72 V HN 0.171 8.403 8.190 0.070 0.000 0.437 73 R N 5.583 126.182 120.500 0.166 0.000 2.637 73 R HA 0.400 4.778 4.340 0.063 0.000 0.291 73 R C -1.797 174.609 176.300 0.176 0.000 0.963 73 R CA -1.770 54.390 56.100 0.099 0.000 0.901 73 R CB 3.399 33.687 30.300 -0.020 0.000 1.160 73 R HN 0.459 8.726 8.270 0.174 0.108 0.457 74 H N 3.748 122.754 119.070 -0.106 0.000 2.792 74 H HA 0.414 5.196 4.556 0.059 -0.190 0.298 74 H C -0.489 174.801 175.328 -0.065 0.000 1.042 74 H CA -1.576 54.454 56.048 -0.029 0.000 1.300 74 H CB 0.852 30.601 29.762 -0.022 0.000 1.431 74 H HN 0.338 8.664 8.280 0.077 0.000 0.496 75 Y N 5.030 125.393 120.300 0.105 0.000 2.299 75 Y HA -0.111 4.524 4.550 0.142 0.000 0.335 75 Y C -1.091 174.862 175.900 0.087 0.000 1.287 75 Y CA 1.160 59.339 58.100 0.131 0.000 1.424 75 Y CB 1.805 40.407 38.460 0.236 0.000 1.326 75 Y HN 0.158 8.658 8.280 0.367 0.000 0.567 76 K N -2.009 118.545 120.400 0.257 0.000 2.259 76 K HA 0.333 4.724 4.320 0.118 0.000 0.249 76 K C -1.726 174.960 176.600 0.142 0.000 0.942 76 K CA -1.779 54.598 56.287 0.149 0.000 0.816 76 K CB 3.587 36.148 32.500 0.102 0.000 1.155 76 K HN 0.235 9.127 8.250 0.309 -0.457 0.428 77 V N 4.026 123.988 119.914 0.080 0.000 2.443 77 V HA 0.271 4.450 4.120 0.098 0.000 0.293 77 V C -0.879 175.237 176.094 0.037 0.000 1.021 77 V CA -1.844 60.494 62.300 0.063 0.000 0.848 77 V CB 1.461 33.296 31.823 0.019 0.000 0.998 77 V HN 0.061 8.284 8.190 0.055 0.000 0.424 78 K N 6.358 126.794 120.400 0.060 0.000 2.168 78 K HA 0.188 4.529 4.320 0.035 0.000 0.258 78 K C -1.014 175.627 176.600 0.069 0.000 1.010 78 K CA 0.304 56.622 56.287 0.051 0.000 0.929 78 K CB 1.435 33.968 32.500 0.054 0.000 0.998 78 K HN -0.186 8.110 8.250 0.076 0.000 0.479 79 R N 1.108 121.644 120.500 0.059 0.000 2.363 79 R HA 0.326 4.781 4.340 0.193 0.000 0.297 79 R C -0.594 175.758 176.300 0.087 0.000 1.208 79 R CA -1.293 54.866 56.100 0.098 0.000 1.121 79 R CB 0.048 30.372 30.300 0.040 0.000 1.124 79 R HN 0.265 8.559 8.270 0.040 0.000 0.561 80 E N 6.752 127.008 120.200 0.093 0.000 2.267 80 E HA 0.126 4.498 4.350 0.038 0.000 0.241 80 E C -0.643 175.974 176.600 0.028 0.000 0.950 80 E CA -1.452 54.975 56.400 0.045 0.000 0.776 80 E CB 0.386 30.100 29.700 0.024 0.000 1.207 80 E HN -0.211 8.225 8.360 0.127 0.000 0.436 81 G N 6.598 115.418 108.800 0.033 0.000 2.553 81 G HA2 -0.333 3.635 3.960 0.013 0.000 0.242 81 G HA3 -0.333 3.619 3.960 -0.013 0.000 0.242 81 G C -2.266 172.638 174.900 0.007 0.000 1.277 81 G CA -0.238 44.868 45.100 0.010 0.000 0.910 81 G HN -0.320 7.995 8.290 0.042 0.000 0.576 82 P HA -0.037 4.355 4.420 -0.046 0.000 0.239 82 P C -1.266 175.860 177.300 -0.289 0.000 1.184 82 P CA 0.687 63.726 63.100 -0.101 0.000 0.760 82 P CB -0.413 31.232 31.700 -0.092 0.000 0.884 83 K N -3.093 117.145 120.400 -0.271 0.000 2.306 83 K HA 0.276 4.213 4.320 -0.726 -0.053 0.236 83 K C -1.664 174.774 176.600 -0.270 0.000 1.013 83 K CA -1.915 54.108 56.287 -0.439 0.000 0.857 83 K CB 2.630 34.981 32.500 -0.248 0.000 1.214 83 K HN -0.921 7.137 8.250 -0.130 0.115 0.449 84 Y N -1.965 118.311 120.300 -0.039 0.000 2.426 84 Y HA 0.255 4.908 4.550 -0.019 -0.115 0.325 84 Y C -0.481 175.410 175.900 -0.016 0.000 0.989 84 Y CA -2.921 55.167 58.100 -0.020 0.000 1.284 84 Y CB 0.153 38.608 38.460 -0.009 0.000 1.104 84 Y HN -0.237 7.829 8.280 -0.356 0.000 0.481 85 V N 3.976 123.961 119.914 0.118 0.000 2.715 85 V HA -0.043 4.297 4.120 0.023 -0.206 0.299 85 V C -0.214 175.931 176.094 0.085 0.000 1.054 85 V CA 0.025 62.362 62.300 0.062 0.000 1.077 85 V CB 0.663 32.508 31.823 0.037 0.000 0.972 85 V HN 0.514 8.779 8.190 0.125 0.000 0.484 86 I N 4.802 125.407 120.570 0.057 0.000 2.365 86 I HA -0.036 4.193 4.170 0.099 0.000 0.291 86 I C -0.345 175.792 176.117 0.034 0.000 1.004 86 I CA -0.558 60.762 61.300 0.033 0.000 1.311 86 I CB 0.729 38.632 38.000 -0.162 0.000 1.401 86 I HN -0.319 7.921 8.210 0.050 0.000 0.491 87 D N 7.784 128.240 120.400 0.092 0.000 2.541 87 D HA -0.061 4.624 4.640 0.075 0.000 0.231 87 D C -0.736 175.620 176.300 0.094 0.000 1.163 87 D CA -0.193 53.867 54.000 0.100 0.000 1.077 87 D CB -2.202 38.679 40.800 0.135 0.000 1.110 87 D HN 0.039 8.492 8.370 0.139 0.000 0.499 88 V N -2.313 117.628 119.914 0.044 0.000 3.103 88 V HA 0.232 4.395 4.120 0.072 0.000 0.311 88 V C -0.516 175.620 176.094 0.070 0.000 1.322 88 V CA -2.803 59.521 62.300 0.040 0.000 1.063 88 V CB 1.591 33.377 31.823 -0.062 0.000 1.090 88 V HN -0.386 7.793 8.190 0.037 0.034 0.462 89 E N -0.963 119.295 120.200 0.097 0.000 2.082 89 E HA -0.317 4.082 4.350 0.082 0.000 0.215 89 E C -0.133 176.521 176.600 0.091 0.000 1.048 89 E CA 2.790 59.248 56.400 0.097 0.000 0.869 89 E CB -0.174 29.596 29.700 0.116 0.000 0.773 89 E HN 0.230 8.657 8.360 0.111 0.000 0.466 90 Q N -2.481 117.388 119.800 0.116 0.000 2.274 90 Q HA 0.346 4.737 4.340 0.086 0.000 0.260 90 Q C -1.777 174.291 176.000 0.113 0.000 0.974 90 Q CA -2.816 53.055 55.803 0.113 0.000 0.876 90 Q CB 0.601 29.421 28.738 0.138 0.000 1.297 90 Q HN -0.261 8.096 8.270 0.146 0.000 0.446 91 P HA 0.065 4.517 4.420 0.054 0.000 0.259 91 P C -1.746 175.596 177.300 0.070 0.000 1.635 91 P CA -0.373 62.764 63.100 0.061 0.000 1.199 91 P CB -1.246 30.474 31.700 0.032 0.000 1.850 92 F N 6.620 126.525 119.950 -0.075 0.000 2.494 92 F HA -0.110 4.415 4.527 -0.004 0.000 0.369 92 F C -1.525 174.223 175.800 -0.088 0.000 1.098 92 F CA -0.351 57.597 58.000 -0.087 0.000 1.154 92 F CB 0.601 39.444 39.000 -0.263 0.000 1.103 92 F HN -0.308 8.060 8.300 0.151 0.023 0.549 93 S N 6.926 122.279 115.700 -0.578 0.000 2.513 93 S HA 0.230 4.532 4.470 -0.280 0.000 0.276 93 S C -1.182 172.996 174.600 -0.705 0.000 1.254 93 S CA -1.040 56.878 58.200 -0.469 0.000 1.053 93 S CB 0.547 63.571 63.200 -0.294 0.000 0.958 93 S HN 0.134 8.138 8.310 -0.510 0.000 0.491 94 C N 2.441 121.505 119.300 -0.394 0.000 2.967 94 C HA 0.418 4.676 4.460 -0.336 0.000 0.372 94 C C -0.239 174.596 174.990 -0.257 0.000 1.455 94 C CA -2.819 56.036 59.018 -0.271 0.000 1.638 94 C CB 3.313 31.045 27.740 -0.013 0.000 2.096 94 C HN 0.090 8.159 8.230 -0.268 0.000 0.466 95 T N -2.467 111.972 114.554 -0.192 0.000 2.971 95 T HA 0.106 4.292 4.350 -0.274 0.000 0.252 95 T C -0.729 173.811 174.700 -0.266 0.000 1.022 95 T CA 0.543 62.511 62.100 -0.221 0.000 0.980 95 T CB 0.001 68.797 68.868 -0.119 0.000 1.044 95 T HN 0.008 8.188 8.240 -0.100 0.000 0.501 96 S N -1.536 114.063 115.700 -0.168 0.000 2.636 96 S HA 0.012 4.432 4.470 -0.083 0.000 0.268 96 S C -1.179 173.552 174.600 0.219 0.000 1.159 96 S CA -0.830 57.364 58.200 -0.009 0.000 0.815 96 S CB 1.346 64.569 63.200 0.038 0.000 1.130 96 S HN -0.996 7.260 8.310 -0.090 0.000 0.471 97 L N 2.203 123.631 121.223 0.342 0.000 2.083 97 L HA -0.272 4.247 4.340 0.299 0.000 0.209 97 L C 1.131 178.083 176.870 0.136 0.000 1.083 97 L CA 2.975 57.949 54.840 0.223 0.000 0.752 97 L CB 0.319 42.413 42.059 0.057 0.000 0.899 97 L HN 0.845 9.289 8.230 0.356 0.000 0.433 98 D N -1.755 118.711 120.400 0.111 0.000 2.126 98 D HA -0.489 4.199 4.640 0.079 0.000 0.190 98 D C 1.517 177.890 176.300 0.122 0.000 1.001 98 D CA 3.798 57.854 54.000 0.093 0.000 0.841 98 D CB -0.111 40.735 40.800 0.076 0.000 0.949 98 D HN 0.080 8.503 8.370 0.108 0.011 0.446 99 A N -1.205 121.704 122.820 0.149 0.000 1.881 99 A HA -0.304 4.134 4.320 0.197 0.000 0.219 99 A C 2.078 179.821 177.584 0.266 0.000 1.215 99 A CA 2.912 55.078 52.037 0.215 0.000 0.648 99 A CB -0.743 18.401 19.000 0.241 0.000 0.832 99 A HN -0.436 7.791 8.150 0.129 0.000 0.455 100 V N -0.841 119.227 119.914 0.257 0.000 2.233 100 V HA -0.659 3.659 4.120 0.329 0.000 0.252 100 V C 2.038 178.268 176.094 0.228 0.000 1.063 100 V CA 4.831 67.283 62.300 0.254 0.000 1.032 100 V CB -0.250 31.654 31.823 0.136 0.000 0.645 100 V HN -0.865 7.466 8.190 0.237 0.000 0.446 101 V N -2.392 117.572 119.914 0.084 0.000 2.317 101 V HA -0.577 3.493 4.120 -0.084 0.000 0.251 101 V C 1.979 178.155 176.094 0.136 0.000 1.065 101 V CA 4.242 66.566 62.300 0.039 0.000 1.049 101 V CB -0.810 31.033 31.823 0.033 0.000 0.651 101 V HN -0.517 7.717 8.190 0.073 0.000 0.450 102 N N -0.344 118.452 118.700 0.160 0.000 2.092 102 N HA -0.280 4.522 4.740 0.104 0.000 0.189 102 N C 1.963 177.564 175.510 0.153 0.000 1.040 102 N CA 3.151 56.284 53.050 0.138 0.000 0.845 102 N CB 0.015 38.577 38.487 0.125 0.000 1.017 102 N HN -0.523 7.840 8.380 0.161 0.114 0.426 103 Y N 2.247 122.557 120.300 0.017 0.000 2.132 103 Y HA -0.518 3.889 4.550 -0.239 0.000 0.280 103 Y C 1.963 177.808 175.900 -0.093 0.000 1.193 103 Y CA 3.704 61.696 58.100 -0.180 0.000 1.157 103 Y CB -0.249 37.913 38.460 -0.497 0.000 0.966 103 Y HN 0.166 8.622 8.280 0.293 0.000 0.511 104 F N -3.683 116.340 119.950 0.121 0.000 2.134 104 F HA -0.421 4.113 4.527 0.012 0.000 0.299 104 F C 2.073 177.849 175.800 -0.041 0.000 1.097 104 F CA 4.489 62.496 58.000 0.012 0.000 1.264 104 F CB -0.506 38.466 39.000 -0.046 0.000 1.001 104 F HN 0.088 8.789 8.300 0.686 0.010 0.479 105 V N -0.611 119.393 119.914 0.150 0.000 2.255 105 V HA -0.454 3.715 4.120 0.082 0.000 0.247 105 V C 2.324 178.408 176.094 -0.016 0.000 1.051 105 V CA 3.906 66.245 62.300 0.064 0.000 1.018 105 V CB -0.705 31.150 31.823 0.053 0.000 0.641 105 V HN -0.131 8.076 8.190 0.194 0.099 0.445 106 S N -2.322 113.330 115.700 -0.079 0.000 2.402 106 S HA -0.250 4.160 4.470 -0.100 0.000 0.229 106 S C 0.921 175.390 174.600 -0.218 0.000 1.021 106 S CA 2.223 60.337 58.200 -0.144 0.000 0.974 106 S CB 0.126 63.222 63.200 -0.172 0.000 0.800 106 S HN -0.467 7.801 8.310 -0.070 0.000 0.484 107 H N 2.312 121.124 119.070 -0.430 0.000 2.253 107 H HA -0.225 4.019 4.556 -0.520 0.000 0.296 107 H C 1.114 176.286 175.328 -0.260 0.000 1.074 107 H CA 2.753 58.509 56.048 -0.487 0.000 1.263 107 H CB 0.537 29.880 29.762 -0.697 0.000 1.363 107 H HN -0.118 7.797 8.280 -0.284 0.194 0.489 108 T N -1.691 112.840 114.554 -0.037 0.000 2.908 108 T HA -0.191 4.154 4.350 -0.008 0.000 0.325 108 T C -0.190 174.458 174.700 -0.086 0.000 1.092 108 T CA 0.207 62.293 62.100 -0.023 0.000 1.125 108 T CB 1.089 69.989 68.868 0.052 0.000 1.016 108 T HN -0.380 7.882 8.240 0.037 0.000 0.550 109 K N -0.249 120.108 120.400 -0.072 0.000 2.525 109 K HA -0.155 4.107 4.320 -0.096 0.000 0.192 109 K C -0.059 176.516 176.600 -0.042 0.000 1.029 109 K CA 0.699 56.943 56.287 -0.072 0.000 1.029 109 K CB -0.174 32.286 32.500 -0.066 0.000 0.814 109 K HN 0.138 8.358 8.250 -0.049 0.000 0.503 110 K N -1.475 118.913 120.400 -0.020 0.000 2.422 110 K HA 0.099 4.411 4.320 -0.013 0.000 0.251 110 K C -1.613 174.991 176.600 0.005 0.000 0.933 110 K CA -1.305 54.979 56.287 -0.005 0.000 0.798 110 K CB 2.053 34.557 32.500 0.007 0.000 1.238 110 K HN -0.753 7.407 8.250 -0.013 0.082 0.428 111 A N 5.767 128.590 122.820 0.004 0.000 2.541 111 A HA -0.056 4.269 4.320 0.009 0.000 0.293 111 A C -0.189 177.412 177.584 0.027 0.000 1.307 111 A CA 0.165 52.209 52.037 0.012 0.000 0.978 111 A CB -0.810 18.194 19.000 0.006 0.000 1.111 111 A HN 0.382 8.531 8.150 -0.000 0.000 0.535 112 L N 3.973 125.221 121.223 0.042 0.000 2.479 112 L HA 0.009 4.382 4.340 0.056 0.000 0.248 112 L C 0.268 177.169 176.870 0.051 0.000 1.205 112 L CA -0.359 54.516 54.840 0.058 0.000 0.817 112 L CB 0.940 43.048 42.059 0.083 0.000 1.162 112 L HN 0.073 8.329 8.230 0.043 0.000 0.486 113 V N -0.389 119.559 119.914 0.057 0.000 2.656 113 V HA 0.413 4.557 4.120 0.039 0.000 0.307 113 V C -2.145 173.986 176.094 0.062 0.000 1.051 113 V CA -3.223 59.105 62.300 0.047 0.000 0.893 113 V CB 3.045 34.886 31.823 0.031 0.000 0.999 113 V HN 0.209 8.440 8.190 0.068 0.000 0.426 114 P HA 0.347 4.962 4.420 0.086 -0.143 0.272 114 P C -1.434 175.924 177.300 0.097 0.000 1.240 114 P CA -0.638 62.507 63.100 0.075 0.000 0.791 114 P CB 0.675 32.408 31.700 0.055 0.000 0.978 115 F N 1.042 120.981 119.950 -0.019 0.000 2.480 115 F HA 0.837 5.622 4.527 -0.017 -0.267 0.329 115 F C -1.332 174.439 175.800 -0.048 0.000 1.091 115 F CA -1.921 56.061 58.000 -0.030 0.000 0.972 115 F CB 3.649 42.624 39.000 -0.041 0.000 1.150 115 F HN 0.113 8.546 8.300 0.221 0.000 0.467 116 L N 5.967 127.101 121.223 -0.149 0.000 2.469 116 L HA 0.401 4.990 4.340 0.175 -0.144 0.256 116 L C -2.436 174.341 176.870 -0.155 0.000 1.006 116 L CA -0.696 54.136 54.840 -0.012 0.000 0.832 116 L CB 4.059 46.084 42.059 -0.056 0.000 1.421 116 L HN 0.076 7.800 8.230 -0.844 0.000 0.410 117 L N 3.200 124.408 121.223 -0.026 0.000 2.596 117 L HA 0.400 4.623 4.340 -0.196 0.000 0.265 117 L C -1.248 175.585 176.870 -0.062 0.000 0.962 117 L CA -0.683 54.105 54.840 -0.088 0.000 0.891 117 L CB 1.289 43.337 42.059 -0.020 0.000 1.248 117 L HN 0.251 8.495 8.230 0.024 0.000 0.410 118 D N 0.000 120.354 120.400 -0.077 0.000 6.856 118 D HA 0.000 4.623 4.640 -0.028 0.000 0.175 118 D CA 0.000 53.973 54.000 -0.045 0.000 0.868 118 D CB 0.000 40.776 40.800 -0.040 0.000 0.688 118 D HN 0.000 8.305 8.370 -0.108 0.000 0.683