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 1z1m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MCNTNMSVPT DGAVTTSQIP ASEQETLVRP KPLLLKLLKS VGAQKDTYTM DATA SEQUENCE KEVLFYLGQY IMTKRLYDEK QQHIVYCSND LLGDLFGVPS FSVKEHRKIY DATA SEQUENCE TMIYRNLVVV NQQESSDSS 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 4.472 4.480 -0.013 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 C N 3.417 122.707 119.300 -0.015 0.000 4.491 2 C HA 0.283 4.732 4.460 -0.018 0.000 0.458 2 C C 0.162 175.143 174.990 -0.015 0.000 1.644 2 C CA -0.136 58.873 59.018 -0.017 0.000 2.151 2 C CB -0.042 27.688 27.740 -0.017 0.000 3.250 2 C HN 0.188 8.410 8.230 -0.014 0.000 0.648 3 N N 0.400 119.092 118.700 -0.013 0.000 2.268 3 N HA 0.058 4.791 4.740 -0.012 0.000 0.204 3 N C -1.387 174.116 175.510 -0.011 0.000 1.124 3 N CA 0.495 53.538 53.050 -0.012 0.000 0.838 3 N CB -0.071 38.409 38.487 -0.010 0.000 0.994 3 N HN -0.089 8.283 8.380 -0.013 0.000 0.489 4 T N 1.059 115.606 114.554 -0.013 0.000 2.811 4 T HA 0.083 4.427 4.350 -0.011 0.000 0.309 4 T C -0.679 174.014 174.700 -0.013 0.000 1.005 4 T CA 0.286 62.379 62.100 -0.012 0.000 0.955 4 T CB -0.170 68.690 68.868 -0.013 0.000 0.970 4 T HN -0.319 7.824 8.240 -0.014 0.088 0.496 5 N N 6.884 125.578 118.700 -0.011 0.000 2.218 5 N HA 0.056 4.788 4.740 -0.012 0.000 0.224 5 N C -0.444 175.061 175.510 -0.009 0.000 1.248 5 N CA 1.064 54.108 53.050 -0.011 0.000 0.875 5 N CB 1.837 40.317 38.487 -0.011 0.000 1.165 5 N HN 0.435 8.809 8.380 -0.010 0.000 0.485 6 M N -0.123 119.473 119.600 -0.008 0.000 2.541 6 M HA 0.060 4.537 4.480 -0.006 0.000 0.429 6 M C -1.489 174.808 176.300 -0.005 0.000 1.133 6 M CA 0.159 55.455 55.300 -0.006 0.000 0.902 6 M CB 0.998 33.594 32.600 -0.005 0.000 1.712 6 M HN -0.311 7.974 8.290 -0.008 0.000 0.577 7 S N -0.684 115.012 115.700 -0.006 0.000 3.769 7 S HA -0.190 4.276 4.470 -0.007 0.000 0.656 7 S C -1.860 172.738 174.600 -0.005 0.000 1.960 7 S CA 0.793 58.990 58.200 -0.006 0.000 2.104 7 S CB 0.240 63.437 63.200 -0.005 0.000 0.328 7 S HN -0.456 7.849 8.310 -0.008 0.000 1.640 8 V N 1.571 121.483 119.914 -0.004 0.000 2.623 8 V HA 0.417 4.536 4.120 -0.003 0.000 0.304 8 V C -2.204 173.889 176.094 -0.002 0.000 1.054 8 V CA -3.077 59.221 62.300 -0.003 0.000 0.882 8 V CB 2.936 34.757 31.823 -0.004 0.000 1.002 8 V HN 0.007 8.195 8.190 -0.004 0.000 0.424 9 P HA 0.233 4.653 4.420 -0.000 0.000 0.258 9 P C -1.811 175.489 177.300 -0.000 0.000 1.403 9 P CA -0.149 62.950 63.100 -0.001 0.000 0.826 9 P CB 0.058 31.758 31.700 -0.001 0.000 1.414 10 T N 1.354 115.907 114.554 -0.001 0.000 2.892 10 T HA 0.108 4.457 4.350 -0.000 0.000 0.311 10 T C -0.852 173.848 174.700 -0.001 0.000 1.033 10 T CA -0.441 61.658 62.100 -0.001 0.000 0.991 10 T CB 1.113 69.981 68.868 -0.001 0.000 0.981 10 T HN -0.461 7.646 8.240 -0.001 0.132 0.457 11 D N 5.088 125.489 120.400 0.000 0.000 2.837 11 D HA -0.246 4.395 4.640 0.001 0.000 0.230 11 D C -0.431 175.869 176.300 0.000 0.000 1.152 11 D CA 1.511 55.512 54.000 0.000 0.000 0.736 11 D CB -0.529 40.271 40.800 -0.000 0.000 1.084 11 D HN 0.703 9.073 8.370 0.000 0.000 0.429 12 G N -3.192 105.608 108.800 0.000 0.000 4.385 12 G HA2 -0.033 3.927 3.960 0.001 0.000 0.283 12 G HA3 -0.033 3.926 3.960 -0.001 0.000 0.283 12 G C -1.018 173.883 174.900 0.001 0.000 1.020 12 G CA 0.080 45.181 45.100 0.000 0.000 0.790 12 G HN 0.149 8.418 8.290 0.001 0.022 0.420 13 A N 0.224 123.045 122.820 0.002 0.000 6.500 13 A HA -0.241 4.081 4.320 0.003 0.000 0.250 13 A C 0.307 177.892 177.584 0.002 0.000 2.143 13 A CA 0.237 52.276 52.037 0.003 0.000 0.705 13 A CB -0.784 18.219 19.000 0.005 0.000 1.015 13 A HN -0.534 7.618 8.150 0.002 0.000 0.374 14 V N -0.684 119.231 119.914 0.003 0.000 2.249 14 V HA -0.159 3.962 4.120 0.001 0.000 0.239 14 V C 0.792 176.886 176.094 0.001 0.000 1.038 14 V CA 2.519 64.820 62.300 0.002 0.000 1.005 14 V CB 0.277 32.101 31.823 0.003 0.000 0.646 14 V HN 0.272 8.464 8.190 0.004 0.000 0.455 15 T N -1.780 112.775 114.554 0.001 0.000 2.876 15 T HA 0.235 4.584 4.350 -0.002 0.000 0.289 15 T C -0.524 174.175 174.700 -0.001 0.000 1.014 15 T CA -0.224 61.876 62.100 -0.001 0.000 0.986 15 T CB 1.175 70.043 68.868 0.000 0.000 1.021 15 T HN -0.374 7.868 8.240 0.003 0.000 0.458 16 T N 1.016 115.567 114.554 -0.005 0.000 3.324 16 T HA 0.044 4.393 4.350 -0.002 0.000 0.250 16 T C -0.095 174.596 174.700 -0.015 0.000 1.059 16 T CA -0.526 61.569 62.100 -0.008 0.000 0.951 16 T CB 0.203 69.063 68.868 -0.013 0.000 1.030 16 T HN 0.151 8.387 8.240 -0.007 0.000 0.576 17 S N 1.236 116.930 115.700 -0.009 0.000 2.693 17 S HA 0.182 4.637 4.470 -0.026 0.000 0.276 17 S C -0.534 174.066 174.600 0.000 0.000 1.192 17 S CA 0.022 58.216 58.200 -0.011 0.000 0.994 17 S CB 0.862 64.059 63.200 -0.004 0.000 1.012 17 S HN -0.438 7.753 8.310 -0.005 0.116 0.550 18 Q N 1.072 120.875 119.800 0.005 0.000 2.172 18 Q HA 0.075 4.427 4.340 0.021 0.000 0.159 18 Q C -1.842 174.177 176.000 0.031 0.000 0.653 18 Q CA 0.635 56.450 55.803 0.021 0.000 0.896 18 Q CB 1.205 29.961 28.738 0.031 0.000 1.149 18 Q HN 0.331 8.601 8.270 -0.000 0.000 0.333 19 I N 1.803 122.394 120.570 0.035 0.000 2.441 19 I HA 0.469 4.680 4.170 0.068 0.000 0.295 19 I C -2.623 173.540 176.117 0.077 0.000 0.994 19 I CA -3.131 58.210 61.300 0.068 0.000 1.144 19 I CB 2.554 40.608 38.000 0.090 0.000 1.314 19 I HN -0.426 7.794 8.210 0.017 0.000 0.445 20 P HA 0.064 4.504 4.420 0.032 0.000 0.267 20 P C -1.996 175.355 177.300 0.085 0.000 1.328 20 P CA 0.190 63.318 63.100 0.047 0.000 0.990 20 P CB -0.737 30.959 31.700 -0.006 0.000 1.168 21 A N 4.169 127.046 122.820 0.094 0.000 2.449 21 A HA 0.240 4.680 4.320 0.113 -0.052 0.238 21 A C -1.832 175.812 177.584 0.099 0.000 1.009 21 A CA 1.226 53.344 52.037 0.134 0.000 1.136 21 A CB 0.994 20.154 19.000 0.265 0.000 1.152 21 A HN -0.027 8.165 8.150 0.069 0.000 0.469 22 S N -2.346 113.394 115.700 0.068 0.000 4.419 22 S HA -0.097 4.417 4.470 0.073 0.000 0.161 22 S C 0.695 175.319 174.600 0.041 0.000 1.008 22 S CA 1.026 59.264 58.200 0.063 0.000 1.336 22 S CB 0.051 63.291 63.200 0.066 0.000 1.536 22 S HN -0.279 8.062 8.310 0.053 0.000 0.429 23 E N 2.951 123.169 120.200 0.031 0.000 2.046 23 E HA -0.137 4.225 4.350 0.020 0.000 0.190 23 E C 0.134 176.743 176.600 0.014 0.000 0.982 23 E CA 1.960 58.372 56.400 0.020 0.000 0.800 23 E CB 0.191 29.900 29.700 0.016 0.000 0.756 23 E HN 0.369 8.749 8.360 0.034 0.000 0.449 24 Q N -1.413 118.394 119.800 0.011 0.000 2.563 24 Q HA 0.123 4.460 4.340 -0.005 0.000 0.232 24 Q C -1.077 174.916 176.000 -0.011 0.000 1.106 24 Q CA -1.015 54.786 55.803 -0.004 0.000 0.913 24 Q CB -0.198 28.532 28.738 -0.013 0.000 1.175 24 Q HN -0.025 8.256 8.270 0.018 0.000 0.540 25 E N 3.101 123.299 120.200 -0.003 0.000 2.012 25 E HA -0.184 4.175 4.350 0.014 0.000 0.192 25 E C -1.263 175.322 176.600 -0.026 0.000 0.977 25 E CA 1.407 57.809 56.400 0.002 0.000 0.832 25 E CB 0.583 30.296 29.700 0.021 0.000 0.790 25 E HN 0.150 8.510 8.360 0.001 0.000 0.466 26 T N -2.395 112.147 114.554 -0.021 0.000 0.552 26 T HA -0.198 4.137 4.350 -0.025 0.000 0.773 26 T C -1.125 173.573 174.700 -0.004 0.000 0.992 26 T CA 0.518 62.600 62.100 -0.030 0.000 4.070 26 T CB 0.382 69.202 68.868 -0.079 0.000 2.299 26 T HN -0.215 8.019 8.240 -0.009 0.000 0.397 27 L N 5.001 126.226 121.223 0.004 0.000 2.382 27 L HA -0.029 4.329 4.340 0.030 0.000 0.259 27 L C -0.800 176.088 176.870 0.030 0.000 1.291 27 L CA -0.590 54.261 54.840 0.019 0.000 1.176 27 L CB -1.299 40.765 42.059 0.010 0.000 1.373 27 L HN 0.288 8.516 8.230 -0.003 0.000 0.426 28 V N 5.083 125.030 119.914 0.055 0.000 2.763 28 V HA -0.237 3.915 4.120 0.052 0.000 0.306 28 V C -1.222 174.925 176.094 0.088 0.000 1.059 28 V CA 1.660 64.008 62.300 0.079 0.000 1.138 28 V CB 0.684 32.588 31.823 0.134 0.000 0.940 28 V HN -0.232 7.981 8.190 0.063 0.015 0.489 29 R N 4.279 124.822 120.500 0.070 0.000 2.721 29 R HA 0.331 4.723 4.340 0.087 0.000 0.272 29 R C -2.548 173.776 176.300 0.041 0.000 1.721 29 R CA -2.565 53.570 56.100 0.059 0.000 1.325 29 R CB 0.143 30.461 30.300 0.031 0.000 1.271 29 R HN 0.222 8.531 8.270 0.065 0.000 0.556 30 P HA 0.278 4.694 4.420 -0.005 0.000 0.284 30 P C -1.025 176.257 177.300 -0.031 0.000 1.287 30 P CA -1.162 61.928 63.100 -0.016 0.000 0.824 30 P CB 1.090 32.744 31.700 -0.075 0.000 1.180 31 K N -0.734 119.635 120.400 -0.052 0.000 2.138 31 K HA 0.147 4.445 4.320 -0.037 0.000 0.251 31 K C -1.506 175.045 176.600 -0.082 0.000 1.015 31 K CA -1.538 54.716 56.287 -0.054 0.000 0.917 31 K CB -0.935 31.534 32.500 -0.052 0.000 1.021 31 K HN 0.027 8.243 8.250 -0.058 0.000 0.485 32 P HA -0.149 4.216 4.420 -0.091 0.000 0.242 32 P C -1.709 175.514 177.300 -0.128 0.000 1.116 32 P CA 1.402 64.448 63.100 -0.090 0.000 0.954 32 P CB -0.406 31.255 31.700 -0.066 0.000 0.908 33 L N 0.284 121.398 121.223 -0.181 0.000 1.835 33 L HA 0.094 4.305 4.340 -0.216 0.000 0.207 33 L C -1.463 175.211 176.870 -0.327 0.000 1.220 33 L CA 1.391 56.091 54.840 -0.234 0.000 1.307 33 L CB 1.358 43.283 42.059 -0.223 0.000 2.618 33 L HN -0.562 7.554 8.230 -0.189 0.000 0.514 34 L N -3.430 117.583 121.223 -0.349 0.000 2.616 34 L HA 0.034 4.079 4.340 -0.491 0.000 0.229 34 L C 1.475 178.041 176.870 -0.506 0.000 1.110 34 L CA 1.069 55.635 54.840 -0.457 0.000 0.884 34 L CB 0.562 42.336 42.059 -0.476 0.000 1.115 34 L HN -0.593 7.464 8.230 -0.288 0.000 0.481 35 L N -1.421 119.580 121.223 -0.370 0.000 2.362 35 L HA 0.013 4.053 4.340 -0.499 0.000 0.204 35 L C 1.815 178.538 176.870 -0.245 0.000 1.060 35 L CA 2.023 56.677 54.840 -0.309 0.000 0.827 35 L CB -1.441 40.568 42.059 -0.083 0.000 1.027 35 L HN -0.278 7.806 8.230 -0.287 -0.026 0.474 36 K N -0.962 119.307 120.400 -0.218 0.000 2.442 36 K HA -0.261 3.970 4.320 -0.147 0.000 0.199 36 K C 1.203 177.597 176.600 -0.343 0.000 1.044 36 K CA 2.318 58.480 56.287 -0.209 0.000 0.941 36 K CB -0.420 31.978 32.500 -0.170 0.000 0.759 36 K HN -0.057 8.072 8.250 -0.201 0.000 0.472 37 L N -3.231 117.716 121.223 -0.459 0.000 2.200 37 L HA -0.015 3.716 4.340 -1.015 0.000 0.200 37 L C 0.596 177.123 176.870 -0.573 0.000 1.072 37 L CA 2.530 56.955 54.840 -0.691 0.000 0.787 37 L CB -0.082 41.613 42.059 -0.606 0.000 0.957 37 L HN -0.466 7.424 8.230 -0.415 0.091 0.459 38 L N -1.913 119.002 121.223 -0.512 0.000 2.269 38 L HA -0.067 3.969 4.340 -0.506 0.000 0.200 38 L C 1.669 178.268 176.870 -0.453 0.000 1.069 38 L CA 2.211 56.694 54.840 -0.596 0.000 0.804 38 L CB 0.022 41.542 42.059 -0.897 0.000 0.987 38 L HN -0.501 7.231 8.230 -0.530 0.180 0.468 39 K N -0.695 119.540 120.400 -0.274 0.000 2.286 39 K HA -0.328 4.147 4.320 -0.065 -0.194 0.203 39 K C 2.007 178.579 176.600 -0.047 0.000 1.045 39 K CA 2.776 59.004 56.287 -0.098 0.000 0.935 39 K CB -0.490 31.992 32.500 -0.030 0.000 0.737 39 K HN -0.026 7.942 8.250 -0.303 0.101 0.460 40 S N -1.537 114.137 115.700 -0.042 0.000 2.345 40 S HA -0.224 4.290 4.470 0.073 0.000 0.220 40 S C 1.884 176.566 174.600 0.136 0.000 1.031 40 S CA 2.958 61.211 58.200 0.088 0.000 0.996 40 S CB -0.047 63.289 63.200 0.226 0.000 0.882 40 S HN -0.316 7.873 8.310 -0.125 0.046 0.445 41 V N -2.839 117.177 119.914 0.171 0.000 2.332 41 V HA -0.280 3.967 4.120 0.212 0.000 0.248 41 V C 0.991 177.221 176.094 0.226 0.000 1.055 41 V CA 1.939 64.379 62.300 0.233 0.000 1.038 41 V CB -0.244 31.806 31.823 0.378 0.000 0.651 41 V HN -0.809 7.466 8.190 0.142 0.000 0.450 42 G N -4.370 104.530 108.800 0.167 0.000 4.111 42 G HA2 -0.137 3.914 3.960 0.151 0.000 0.216 42 G HA3 -0.137 4.013 3.960 0.317 0.000 0.216 42 G C -1.049 173.962 174.900 0.185 0.000 0.822 42 G CA 0.045 45.273 45.100 0.215 0.000 0.845 42 G HN -0.357 7.934 8.290 0.015 0.009 0.533 43 A N 0.842 123.656 122.820 -0.009 0.000 2.475 43 A HA -0.175 4.302 4.320 0.261 0.000 0.239 43 A C -1.220 176.421 177.584 0.094 0.000 1.087 43 A CA 0.769 52.818 52.037 0.019 0.000 0.779 43 A CB 0.968 19.802 19.000 -0.276 0.000 1.036 43 A HN -0.488 7.487 8.150 -0.292 0.000 0.506 44 Q N -0.146 119.722 119.800 0.115 0.000 4.091 44 Q HA 0.042 4.419 4.340 0.062 0.000 0.152 44 Q C -1.994 173.979 176.000 -0.045 0.000 0.856 44 Q CA 0.098 55.930 55.803 0.048 0.000 0.802 44 Q CB 0.219 28.985 28.738 0.046 0.000 1.506 44 Q HN 0.449 8.799 8.270 0.133 0.000 0.468 45 K N 2.431 122.728 120.400 -0.173 0.000 2.480 45 K HA 0.345 4.558 4.320 -0.178 0.000 0.258 45 K C -0.616 175.823 176.600 -0.269 0.000 0.990 45 K CA -1.397 54.705 56.287 -0.308 0.000 0.857 45 K CB 2.892 35.047 32.500 -0.573 0.000 1.384 45 K HN -0.469 7.714 8.250 -0.112 0.000 0.446 46 D N -0.414 119.867 120.400 -0.198 0.000 2.277 46 D HA -0.117 4.479 4.640 -0.074 0.000 0.208 46 D C 0.316 176.538 176.300 -0.129 0.000 0.962 46 D CA 2.252 56.181 54.000 -0.119 0.000 0.865 46 D CB 0.496 41.251 40.800 -0.077 0.000 0.939 46 D HN 0.369 8.630 8.370 -0.181 0.000 0.510 47 T N -5.863 108.542 114.554 -0.249 0.000 2.696 47 T HA 0.063 4.398 4.350 -0.026 0.000 0.291 47 T C -2.072 172.368 174.700 -0.434 0.000 1.095 47 T CA -1.467 60.528 62.100 -0.176 0.000 1.026 47 T CB 2.060 70.883 68.868 -0.075 0.000 1.390 47 T HN -0.790 7.229 8.240 -0.324 0.026 0.513 48 Y N -3.839 116.450 120.300 -0.017 0.000 2.829 48 Y HA 0.148 4.698 4.550 0.001 0.000 0.322 48 Y C -2.137 173.760 175.900 -0.006 0.000 1.357 48 Y CA -0.287 57.803 58.100 -0.015 0.000 1.081 48 Y CB 4.459 42.890 38.460 -0.048 0.000 1.339 48 Y HN 0.040 8.388 8.280 0.113 0.000 0.469 49 T N -4.972 109.700 114.554 0.196 0.000 2.906 49 T HA 0.441 5.074 4.350 0.088 -0.230 0.295 49 T C 0.218 174.960 174.700 0.069 0.000 1.075 49 T CA -2.664 59.497 62.100 0.102 0.000 1.005 49 T CB 3.379 72.293 68.868 0.077 0.000 1.136 49 T HN -0.199 8.197 8.240 0.261 0.000 0.498 50 M N 0.913 120.543 119.600 0.051 0.000 2.539 50 M HA -0.304 4.215 4.480 0.064 0.000 0.261 50 M C 1.120 177.448 176.300 0.045 0.000 1.069 50 M CA 3.532 58.862 55.300 0.050 0.000 1.081 50 M CB -0.195 32.418 32.600 0.022 0.000 1.412 50 M HN 0.137 8.450 8.290 0.038 0.000 0.482 51 K N 0.037 120.457 120.400 0.033 0.000 2.099 51 K HA -0.019 4.604 4.320 0.082 -0.253 0.203 51 K C 1.625 178.110 176.600 -0.192 0.000 1.047 51 K CA 2.406 58.719 56.287 0.043 0.000 0.963 51 K CB 0.458 33.031 32.500 0.121 0.000 0.759 51 K HN -0.670 7.526 8.250 0.044 0.081 0.451 52 E N 0.424 120.496 120.200 -0.213 0.000 2.023 52 E HA -0.342 3.196 4.350 -1.354 0.000 0.196 52 E C 2.373 178.572 176.600 -0.669 0.000 1.003 52 E CA 3.291 59.347 56.400 -0.573 0.000 0.809 52 E CB 0.164 29.916 29.700 0.087 0.000 0.755 52 E HN -0.668 7.684 8.360 -0.015 0.000 0.449 53 V N -1.252 118.509 119.914 -0.254 0.000 2.453 53 V HA -0.465 3.510 4.120 -0.242 0.000 0.252 53 V C 2.117 178.116 176.094 -0.158 0.000 1.068 53 V CA 3.772 65.929 62.300 -0.239 0.000 1.070 53 V CB -0.410 31.265 31.823 -0.246 0.000 0.664 53 V HN 0.230 8.348 8.190 -0.120 0.000 0.461 54 L N 1.503 122.673 121.223 -0.087 0.000 1.933 54 L HA -0.318 4.433 4.340 0.685 0.000 0.220 54 L C 0.971 177.960 176.870 0.198 0.000 1.078 54 L CA 3.211 58.189 54.840 0.230 0.000 0.773 54 L CB -0.170 42.005 42.059 0.193 0.000 0.890 54 L HN -0.790 7.135 8.230 -0.147 0.217 0.434 55 F N -5.773 114.299 119.950 0.204 0.000 2.407 55 F HA -0.172 4.442 4.527 0.146 0.000 0.299 55 F C 1.872 177.769 175.800 0.160 0.000 1.097 55 F CA 1.840 59.920 58.000 0.133 0.000 1.422 55 F CB -1.129 37.887 39.000 0.026 0.000 1.067 55 F HN -0.702 7.346 8.300 -0.421 0.000 0.539 56 Y N -0.250 119.997 120.300 -0.088 0.000 2.206 56 Y HA -0.346 4.383 4.550 0.299 0.000 0.292 56 Y C 1.492 177.443 175.900 0.086 0.000 1.123 56 Y CA 2.378 60.516 58.100 0.065 0.000 1.142 56 Y CB 0.344 38.725 38.460 -0.130 0.000 1.006 56 Y HN 0.304 8.272 8.280 -0.456 0.038 0.518 57 L N -0.494 120.851 121.223 0.203 0.000 2.079 57 L HA -0.268 4.146 4.340 0.123 0.000 0.210 57 L C 1.740 178.801 176.870 0.319 0.000 1.081 57 L CA 2.322 57.265 54.840 0.172 0.000 0.752 57 L CB -0.724 41.348 42.059 0.021 0.000 0.896 57 L HN -0.019 8.150 8.230 0.099 0.121 0.433 58 G N -2.504 106.510 108.800 0.357 0.000 2.469 58 G HA2 -0.429 3.728 3.960 0.329 0.000 0.220 58 G HA3 -0.429 3.720 3.960 0.316 0.000 0.220 58 G C 0.829 175.888 174.900 0.265 0.000 1.136 58 G CA 2.526 47.820 45.100 0.323 0.000 0.759 58 G HN -0.294 8.214 8.290 0.363 0.000 0.562 59 Q N 1.122 121.099 119.800 0.295 0.000 1.967 59 Q HA -0.279 4.165 4.340 0.174 0.000 0.202 59 Q C 2.088 178.229 176.000 0.236 0.000 0.985 59 Q CA 2.634 58.590 55.803 0.255 0.000 0.839 59 Q CB -0.849 28.097 28.738 0.347 0.000 0.906 59 Q HN -0.861 7.483 8.270 0.345 0.133 0.423 60 Y N 1.424 121.828 120.300 0.173 0.000 2.165 60 Y HA -0.247 4.372 4.550 0.115 0.000 0.286 60 Y C 2.969 178.954 175.900 0.142 0.000 1.155 60 Y CA 3.125 61.300 58.100 0.125 0.000 1.164 60 Y CB 0.096 38.598 38.460 0.070 0.000 0.978 60 Y HN -0.427 8.109 8.280 0.428 0.000 0.513 61 I N -0.931 119.852 120.570 0.356 0.000 2.058 61 I HA -0.710 3.692 4.170 0.386 0.000 0.235 61 I C 1.875 178.072 176.117 0.133 0.000 1.053 61 I CA 4.144 65.629 61.300 0.309 0.000 1.313 61 I CB -0.090 38.137 38.000 0.378 0.000 1.039 61 I HN -0.219 8.230 8.210 0.399 0.000 0.396 62 M N -4.583 115.060 119.600 0.072 0.000 2.195 62 M HA -0.327 4.057 4.480 -0.160 0.000 0.260 62 M C 1.214 177.457 176.300 -0.095 0.000 1.066 62 M CA 1.295 56.545 55.300 -0.082 0.000 1.089 62 M CB -1.098 31.443 32.600 -0.097 0.000 1.377 62 M HN -0.646 7.717 8.290 0.122 0.000 0.411 63 T N -3.961 110.566 114.554 -0.046 0.000 2.852 63 T HA 0.060 4.375 4.350 -0.058 0.000 0.281 63 T C 0.187 174.799 174.700 -0.146 0.000 0.993 63 T CA -0.452 61.598 62.100 -0.084 0.000 0.933 63 T CB 1.957 70.774 68.868 -0.086 0.000 1.187 63 T HN -0.013 7.997 8.240 -0.007 0.226 0.559 64 K N -3.819 116.479 120.400 -0.170 0.000 3.426 64 K HA -0.423 3.817 4.320 -0.134 0.000 0.315 64 K C -1.090 175.485 176.600 -0.042 0.000 1.293 64 K CA 1.283 57.459 56.287 -0.185 0.000 0.955 64 K CB -1.633 30.583 32.500 -0.473 0.000 1.238 64 K HN 0.543 8.719 8.250 -0.125 0.000 0.441 65 R N -6.049 114.484 120.500 0.055 0.000 3.059 65 R HA -0.317 4.214 4.340 0.320 0.000 0.251 65 R C -0.254 176.104 176.300 0.095 0.000 0.886 65 R CA 1.018 57.205 56.100 0.144 0.000 0.634 65 R CB -2.733 27.617 30.300 0.084 0.000 1.282 65 R HN 0.143 8.353 8.270 0.052 0.091 0.487 66 L N -5.758 115.552 121.223 0.144 0.000 2.878 66 L HA 0.234 4.621 4.340 0.078 0.000 0.253 66 L C -0.542 176.343 176.870 0.026 0.000 1.135 66 L CA -0.938 53.960 54.840 0.096 0.000 0.943 66 L CB 1.509 43.649 42.059 0.135 0.000 1.307 66 L HN -0.493 7.878 8.230 0.235 0.000 0.545 67 Y N -2.762 117.481 120.300 -0.095 0.000 2.296 67 Y HA -0.107 4.239 4.550 -0.341 0.000 0.343 67 Y C 0.014 175.769 175.900 -0.242 0.000 1.292 67 Y CA -2.229 55.744 58.100 -0.212 0.000 1.490 67 Y CB 0.296 38.676 38.460 -0.134 0.000 1.359 67 Y HN -0.885 7.680 8.280 0.476 0.000 0.599 68 D N -1.108 119.012 120.400 -0.466 0.000 1.913 68 D HA -0.307 4.055 4.640 -0.464 0.000 0.245 68 D C -0.113 175.980 176.300 -0.345 0.000 1.191 68 D CA 1.091 54.843 54.000 -0.414 0.000 0.941 68 D CB 1.087 41.728 40.800 -0.265 0.000 1.388 68 D HN 0.208 8.303 8.370 -0.357 0.060 0.523 69 E N -5.226 114.933 120.200 -0.070 0.000 2.933 69 E HA 0.067 4.420 4.350 0.005 0.000 0.175 69 E C -0.444 176.207 176.600 0.084 0.000 0.932 69 E CA -0.002 56.385 56.400 -0.021 0.000 1.340 69 E CB 0.518 30.180 29.700 -0.065 0.000 1.025 69 E HN 0.332 8.708 8.360 0.026 0.000 0.461 70 K N -0.815 119.656 120.400 0.117 0.000 2.214 70 K HA 0.082 4.454 4.320 0.086 0.000 0.210 70 K C 0.442 177.106 176.600 0.107 0.000 1.036 70 K CA 1.305 57.662 56.287 0.116 0.000 0.958 70 K CB 1.174 33.761 32.500 0.146 0.000 0.973 70 K HN -0.240 8.399 8.250 0.123 -0.316 0.466 71 Q N -3.151 116.739 119.800 0.150 0.000 2.055 71 Q HA 0.186 4.531 4.340 0.009 0.000 0.226 71 Q C -1.691 174.362 176.000 0.088 0.000 0.805 71 Q CA -0.416 55.397 55.803 0.017 0.000 1.072 71 Q CB 1.034 29.596 28.738 -0.293 0.000 1.219 71 Q HN -0.379 8.375 8.270 0.283 -0.315 0.451 72 Q N -2.968 116.970 119.800 0.229 0.000 2.451 72 Q HA -0.421 4.349 4.340 0.453 -0.158 0.305 72 Q C -0.916 175.174 176.000 0.150 0.000 1.345 72 Q CA 1.388 57.326 55.803 0.225 0.000 0.854 72 Q CB -2.693 26.050 28.738 0.009 0.000 1.162 72 Q HN 0.020 8.693 8.270 0.272 -0.241 0.440 73 H N -10.244 108.774 119.070 -0.087 0.000 3.876 73 H HA 0.272 4.727 4.556 -0.169 0.000 0.262 73 H C -1.281 173.892 175.328 -0.259 0.000 1.158 73 H CA -1.283 54.672 56.048 -0.154 0.000 1.170 73 H CB 2.525 32.230 29.762 -0.095 0.000 1.528 73 H HN 0.039 8.888 8.280 0.325 -0.373 0.689 74 I N 1.534 121.758 120.570 -0.577 0.000 2.417 74 I HA 0.314 4.082 4.170 -0.670 0.000 0.283 74 I C -1.137 174.353 176.117 -1.044 0.000 1.121 74 I CA -2.308 58.546 61.300 -0.744 0.000 1.211 74 I CB -1.963 35.671 38.000 -0.610 0.000 1.492 74 I HN -0.553 7.737 8.210 -0.322 -0.274 0.522 75 V N 7.273 126.645 119.914 -0.904 0.000 2.372 75 V HA 0.122 3.857 4.120 -0.684 -0.026 0.261 75 V C -1.901 173.807 176.094 -0.643 0.000 1.055 75 V CA -2.128 59.692 62.300 -0.799 0.000 0.930 75 V CB 0.366 31.741 31.823 -0.746 0.000 1.031 75 V HN -0.305 7.344 8.190 -0.901 0.000 0.479 76 Y N 8.486 128.703 120.300 -0.138 0.000 2.359 76 Y HA 0.034 4.666 4.550 -0.035 -0.103 0.334 76 Y C -0.825 175.103 175.900 0.046 0.000 1.058 76 Y CA -0.620 57.452 58.100 -0.047 0.000 1.244 76 Y CB -0.215 38.207 38.460 -0.063 0.000 1.187 76 Y HN -0.380 7.423 8.280 -0.795 0.000 0.510 77 C N 1.582 121.037 119.300 0.259 0.000 3.335 77 C HA 0.210 4.936 4.460 0.223 -0.132 0.217 77 C C -0.989 174.118 174.990 0.196 0.000 1.330 77 C CA -0.637 58.535 59.018 0.257 0.000 1.470 77 C CB 1.137 29.110 27.740 0.387 0.000 1.806 77 C HN -0.478 7.784 8.230 0.265 0.128 0.468 78 S N 2.702 118.489 115.700 0.145 0.000 2.430 78 S HA -0.028 4.502 4.470 0.100 0.000 0.289 78 S C -0.533 174.119 174.600 0.087 0.000 1.143 78 S CA -0.198 58.061 58.200 0.099 0.000 1.067 78 S CB -0.076 63.162 63.200 0.063 0.000 0.964 78 S HN -0.122 8.240 8.310 0.145 0.035 0.485 79 N N 4.968 123.716 118.700 0.080 0.000 2.681 79 N HA -0.363 4.413 4.740 0.061 0.000 0.259 79 N C -1.938 173.625 175.510 0.088 0.000 1.066 79 N CA 1.176 54.267 53.050 0.069 0.000 0.717 79 N CB -0.719 37.799 38.487 0.051 0.000 0.885 79 N HN 0.474 8.902 8.380 0.080 0.000 0.547 80 D N -2.983 117.484 120.400 0.112 0.000 2.581 80 D HA 0.277 5.003 4.640 0.143 0.000 0.232 80 D C -0.341 176.035 176.300 0.128 0.000 1.143 80 D CA -1.088 53.003 54.000 0.151 0.000 0.881 80 D CB 3.541 44.465 40.800 0.207 0.000 1.500 80 D HN -0.382 8.053 8.370 0.109 0.000 0.458 81 L N 0.942 122.255 121.223 0.150 0.000 2.083 81 L HA -0.192 4.451 4.340 -0.039 -0.327 0.209 81 L C 2.188 179.004 176.870 -0.091 0.000 1.083 81 L CA 2.843 57.678 54.840 -0.008 0.000 0.752 81 L CB 0.121 42.118 42.059 -0.103 0.000 0.899 81 L HN 0.516 8.893 8.230 0.245 0.000 0.433 82 L N -2.665 118.601 121.223 0.072 0.000 2.129 82 L HA -0.359 3.888 4.340 -0.156 0.000 0.212 82 L C 1.994 178.875 176.870 0.019 0.000 1.087 82 L CA 2.583 57.454 54.840 0.052 0.000 0.757 82 L CB -1.244 41.043 42.059 0.380 0.000 0.896 82 L HN -0.092 8.335 8.230 0.329 0.000 0.434 83 G N -3.527 105.343 108.800 0.117 0.000 2.418 83 G HA2 -0.343 3.770 3.960 0.255 0.000 0.217 83 G HA3 -0.343 3.741 3.960 0.131 -0.045 0.217 83 G C 0.706 175.618 174.900 0.021 0.000 1.158 83 G CA 1.974 47.155 45.100 0.135 0.000 0.771 83 G HN -0.610 7.603 8.290 0.146 0.165 0.545 84 D N -0.300 120.065 120.400 -0.058 0.000 2.190 84 D HA -0.319 4.281 4.640 -0.067 0.000 0.200 84 D C 1.442 177.616 176.300 -0.209 0.000 0.992 84 D CA 2.744 56.676 54.000 -0.113 0.000 0.854 84 D CB -0.188 40.532 40.800 -0.134 0.000 0.936 84 D HN -0.684 7.564 8.370 -0.045 0.094 0.462 85 L N -2.864 118.142 121.223 -0.362 0.000 1.955 85 L HA -0.324 3.692 4.340 -0.540 0.000 0.213 85 L C 1.179 177.709 176.870 -0.567 0.000 1.072 85 L CA 2.573 57.027 54.840 -0.642 0.000 0.755 85 L CB 0.097 41.494 42.059 -1.104 0.000 0.888 85 L HN -0.896 7.004 8.230 -0.329 0.132 0.432 86 F N -6.380 113.462 119.950 -0.181 0.000 2.444 86 F HA 0.222 4.679 4.527 -0.116 0.000 0.263 86 F C 0.682 176.437 175.800 -0.075 0.000 0.912 86 F CA -0.891 57.033 58.000 -0.128 0.000 1.122 86 F CB 0.892 39.810 39.000 -0.137 0.000 1.246 86 F HN -0.859 7.075 8.300 -0.611 0.000 0.752 87 G N -1.768 107.269 108.800 0.394 0.000 2.789 87 G HA2 -0.126 4.032 3.960 0.169 0.000 0.218 87 G HA3 -0.126 3.909 3.960 0.125 0.000 0.218 87 G C -0.442 174.541 174.900 0.138 0.000 0.980 87 G CA -0.594 44.620 45.100 0.190 0.000 0.848 87 G HN 0.003 8.761 8.290 0.780 0.000 0.591 88 V N -2.672 117.303 119.914 0.102 0.000 2.999 88 V HA 0.170 4.290 4.120 0.001 0.000 0.307 88 V C -1.390 174.775 176.094 0.117 0.000 1.084 88 V CA -2.365 59.946 62.300 0.018 0.000 1.155 88 V CB -0.195 31.538 31.823 -0.149 0.000 0.975 88 V HN -0.585 7.692 8.190 0.145 0.000 0.490 89 P HA 0.058 4.558 4.420 0.134 0.000 0.236 89 P C -1.304 176.113 177.300 0.196 0.000 1.177 89 P CA 0.674 63.849 63.100 0.125 0.000 0.773 89 P CB 0.476 32.218 31.700 0.069 0.000 0.878 90 S N -3.221 112.574 115.700 0.158 0.000 2.556 90 S HA 0.201 4.934 4.470 0.054 -0.230 0.280 90 S C -1.915 172.713 174.600 0.046 0.000 1.141 90 S CA -0.966 57.298 58.200 0.106 0.000 0.883 90 S CB 2.247 65.570 63.200 0.204 0.000 1.103 90 S HN -0.712 7.605 8.310 0.105 0.056 0.453 91 F N -1.348 118.499 119.950 -0.172 0.000 2.601 91 F HA 0.493 4.881 4.527 -0.231 0.000 0.309 91 F C -2.257 173.437 175.800 -0.176 0.000 1.089 91 F CA -1.777 56.090 58.000 -0.223 0.000 0.940 91 F CB 2.561 41.344 39.000 -0.362 0.000 1.273 91 F HN -0.183 7.827 8.300 -0.485 0.000 0.450 92 S N 1.821 117.504 115.700 -0.028 0.000 2.409 92 S HA 0.458 5.138 4.470 -0.259 -0.365 0.308 92 S C 1.095 175.697 174.600 0.002 0.000 1.080 92 S CA -2.745 55.391 58.200 -0.106 0.000 1.081 92 S CB 0.434 63.590 63.200 -0.074 0.000 1.009 92 S HN 0.300 8.641 8.310 0.053 0.000 0.502 93 V N 9.239 129.113 119.914 -0.068 0.000 2.759 93 V HA -0.219 3.902 4.120 0.003 0.000 0.256 93 V C 0.181 176.022 176.094 -0.422 0.000 1.080 93 V CA 0.882 63.110 62.300 -0.119 0.000 1.101 93 V CB -0.024 31.768 31.823 -0.052 0.000 0.698 93 V HN 0.499 8.565 8.190 -0.206 0.000 0.477 94 K N -2.323 117.986 120.400 -0.151 0.000 2.103 94 K HA -0.272 4.033 4.320 -0.025 0.000 0.207 94 K C 0.200 176.771 176.600 -0.049 0.000 1.048 94 K CA 2.115 58.369 56.287 -0.055 0.000 0.930 94 K CB 0.136 32.693 32.500 0.095 0.000 0.716 94 K HN -0.314 7.872 8.250 -0.044 0.037 0.444 95 E N -1.575 118.589 120.200 -0.061 0.000 1.932 95 E HA 0.141 4.533 4.350 0.069 0.000 0.259 95 E C 0.314 176.889 176.600 -0.042 0.000 1.099 95 E CA -1.377 55.026 56.400 0.003 0.000 0.970 95 E CB -1.452 28.265 29.700 0.028 0.000 1.143 95 E HN -0.579 7.741 8.360 -0.055 0.006 0.441 96 H N 4.217 123.253 119.070 -0.057 0.000 2.521 96 H HA -0.281 4.126 4.556 -0.249 0.000 0.286 96 H C 1.567 176.834 175.328 -0.102 0.000 1.034 96 H CA 3.942 59.872 56.048 -0.197 0.000 1.278 96 H CB 0.426 30.006 29.762 -0.304 0.000 1.386 96 H HN -0.331 8.102 8.280 0.255 0.000 0.567 97 R N 0.336 120.896 120.500 0.101 0.000 2.070 97 R HA -0.288 4.121 4.340 0.116 0.000 0.232 97 R C 1.594 177.968 176.300 0.124 0.000 1.138 97 R CA 3.607 59.770 56.100 0.104 0.000 0.936 97 R CB -0.290 30.058 30.300 0.080 0.000 0.839 97 R HN 0.265 8.551 8.270 0.106 0.048 0.429 98 K N -1.489 118.971 120.400 0.099 0.000 2.155 98 K HA -0.203 4.181 4.320 0.106 0.000 0.203 98 K C 2.625 179.314 176.600 0.148 0.000 1.052 98 K CA 2.827 59.176 56.287 0.103 0.000 0.948 98 K CB -0.329 32.210 32.500 0.065 0.000 0.728 98 K HN -0.464 7.833 8.250 0.078 0.000 0.448 99 I N -0.045 120.623 120.570 0.163 0.000 2.353 99 I HA -0.322 3.985 4.170 0.228 0.000 0.248 99 I C 1.261 177.650 176.117 0.454 0.000 1.119 99 I CA 2.370 63.828 61.300 0.263 0.000 1.417 99 I CB 0.018 38.151 38.000 0.222 0.000 1.078 99 I HN -0.411 7.839 8.210 0.110 0.026 0.421 100 Y N -2.024 118.378 120.300 0.169 0.000 2.490 100 Y HA -0.010 4.603 4.550 0.105 0.000 0.285 100 Y C 2.276 178.315 175.900 0.232 0.000 1.117 100 Y CA 0.419 58.626 58.100 0.178 0.000 1.262 100 Y CB -0.494 38.095 38.460 0.215 0.000 1.043 100 Y HN -0.459 8.036 8.280 0.360 0.000 0.553 101 T N 1.208 115.965 114.554 0.338 0.000 2.951 101 T HA -0.257 4.251 4.350 0.263 0.000 0.268 101 T C 1.091 175.915 174.700 0.207 0.000 1.073 101 T CA 3.622 65.868 62.100 0.243 0.000 1.134 101 T CB -0.278 68.687 68.868 0.162 0.000 0.884 101 T HN -0.507 7.918 8.240 0.309 0.000 0.479 102 M N -3.271 116.456 119.600 0.211 0.000 2.476 102 M HA 0.066 4.634 4.480 0.146 0.000 0.262 102 M C 1.305 177.701 176.300 0.159 0.000 1.111 102 M CA 2.401 57.818 55.300 0.196 0.000 1.127 102 M CB 0.243 32.972 32.600 0.215 0.000 1.376 102 M HN -0.751 7.665 8.290 0.243 0.019 0.465 103 I N -0.262 120.346 120.570 0.063 0.000 2.091 103 I HA -0.440 3.414 4.170 -0.526 0.000 0.239 103 I C 1.050 176.944 176.117 -0.372 0.000 1.061 103 I CA 2.361 63.460 61.300 -0.335 0.000 1.317 103 I CB -0.293 37.392 38.000 -0.526 0.000 1.031 103 I HN -0.836 7.391 8.210 0.184 0.093 0.401 104 Y N -2.165 118.081 120.300 -0.089 0.000 2.636 104 Y HA -0.124 4.365 4.550 -0.101 0.000 0.341 104 Y C -0.272 175.610 175.900 -0.030 0.000 1.169 104 Y CA -0.127 57.930 58.100 -0.072 0.000 1.498 104 Y CB -1.781 36.645 38.460 -0.056 0.000 1.362 104 Y HN -0.583 7.792 8.280 0.157 0.000 0.494 105 R N 4.760 125.288 120.500 0.046 0.000 2.078 105 R HA -0.219 4.159 4.340 0.063 0.000 0.224 105 R C 0.637 176.969 176.300 0.052 0.000 1.149 105 R CA 1.453 57.581 56.100 0.045 0.000 0.916 105 R CB 0.280 30.586 30.300 0.010 0.000 0.821 105 R HN -0.389 7.862 8.270 -0.032 0.000 0.434 106 N N -1.420 117.302 118.700 0.036 0.000 2.158 106 N HA -0.067 4.690 4.740 0.028 0.000 0.190 106 N C -0.718 174.817 175.510 0.042 0.000 1.060 106 N CA 1.125 54.193 53.050 0.031 0.000 0.872 106 N CB 0.220 38.716 38.487 0.016 0.000 1.055 106 N HN 0.195 8.587 8.380 0.021 0.000 0.452 107 L N -4.037 117.214 121.223 0.046 0.000 2.731 107 L HA 0.269 4.644 4.340 0.058 0.000 0.256 107 L C -2.511 174.392 176.870 0.054 0.000 0.947 107 L CA -0.150 54.717 54.840 0.046 0.000 0.914 107 L CB 0.904 42.975 42.059 0.020 0.000 1.470 107 L HN -0.613 7.640 8.230 0.039 0.000 0.421 108 V N 1.937 121.887 119.914 0.060 0.000 2.854 108 V HA 0.305 4.445 4.120 0.033 0.000 0.274 108 V C -1.697 174.416 176.094 0.031 0.000 1.423 108 V CA 0.528 62.864 62.300 0.060 0.000 0.925 108 V CB 1.081 32.963 31.823 0.099 0.000 1.116 108 V HN 0.010 8.222 8.190 0.037 0.000 0.459 109 V N 3.408 123.324 119.914 0.004 0.000 3.076 109 V HA 0.434 4.538 4.120 -0.027 0.000 0.311 109 V C -2.056 174.035 176.094 -0.005 0.000 1.346 109 V CA -2.120 60.168 62.300 -0.019 0.000 1.056 109 V CB 2.074 33.871 31.823 -0.043 0.000 1.093 109 V HN -0.599 7.595 8.190 0.007 0.000 0.468 110 V N 0.354 120.262 119.914 -0.010 0.000 2.788 110 V HA -0.200 4.025 4.120 0.001 -0.104 0.307 110 V C 0.263 176.354 176.094 -0.005 0.000 1.069 110 V CA 1.118 63.416 62.300 -0.004 0.000 1.173 110 V CB 1.047 32.866 31.823 -0.007 0.000 0.925 110 V HN -0.105 8.073 8.190 -0.020 0.000 0.492 111 N N 7.875 126.574 118.700 -0.003 0.000 2.255 111 N HA -0.128 4.610 4.740 -0.003 0.000 0.192 111 N C -0.268 175.239 175.510 -0.004 0.000 1.049 111 N CA 0.970 54.018 53.050 -0.003 0.000 0.886 111 N CB 0.200 38.685 38.487 -0.003 0.000 1.064 111 N HN 0.256 8.635 8.380 -0.002 0.000 0.457 112 Q N 0.249 120.047 119.800 -0.004 0.000 2.397 112 Q HA -0.101 4.236 4.340 -0.004 0.000 0.339 112 Q C -1.323 174.674 176.000 -0.004 0.000 1.314 112 Q CA 0.334 56.135 55.803 -0.004 0.000 0.927 112 Q CB -0.238 28.497 28.738 -0.005 0.000 1.037 112 Q HN 0.038 8.305 8.270 -0.004 0.000 0.305 113 Q N 1.134 120.931 119.800 -0.004 0.000 2.395 113 Q HA -0.133 4.205 4.340 -0.004 0.000 0.271 113 Q C -1.110 174.888 176.000 -0.003 0.000 1.026 113 Q CA 0.409 56.210 55.803 -0.004 0.000 0.900 113 Q CB 0.917 29.653 28.738 -0.004 0.000 1.266 113 Q HN 0.024 8.291 8.270 -0.004 0.000 0.430 114 E N 1.599 121.798 120.200 -0.003 0.000 2.431 114 E HA 0.248 4.596 4.350 -0.003 0.000 0.268 114 E C -1.645 174.953 176.600 -0.003 0.000 0.953 114 E CA -0.995 55.403 56.400 -0.003 0.000 0.810 114 E CB 2.027 31.725 29.700 -0.003 0.000 1.369 114 E HN 0.257 8.615 8.360 -0.003 0.000 0.440 115 S N -0.858 114.841 115.700 -0.002 0.000 2.549 115 S HA 0.285 4.754 4.470 -0.002 0.000 0.280 115 S C 0.076 174.675 174.600 -0.002 0.000 1.109 115 S CA -0.434 57.764 58.200 -0.002 0.000 0.905 115 S CB 1.645 64.843 63.200 -0.002 0.000 1.081 115 S HN 0.075 8.384 8.310 -0.002 0.000 0.477 116 S N 3.993 119.692 115.700 -0.002 0.000 2.815 116 S HA -0.023 4.446 4.470 -0.002 0.000 0.254 116 S C 0.091 174.690 174.600 -0.001 0.000 1.197 116 S CA -0.953 57.246 58.200 -0.002 0.000 1.216 116 S CB -0.550 62.649 63.200 -0.002 0.000 0.871 116 S HN 0.489 8.798 8.310 -0.002 0.000 0.473 117 D N 1.068 121.467 120.400 -0.002 0.000 4.520 117 D HA -0.453 4.186 4.640 -0.001 0.000 0.212 117 D C 0.038 176.338 176.300 -0.001 0.000 0.773 117 D CA 2.464 56.463 54.000 -0.001 0.000 1.822 117 D CB -1.123 39.676 40.800 -0.001 0.000 1.073 117 D HN -0.297 7.956 8.370 -0.002 0.116 0.411 118 S N 3.239 118.938 115.700 -0.001 0.000 2.642 118 S HA 0.177 4.646 4.470 -0.001 0.000 0.309 118 S C -1.176 173.423 174.600 -0.001 0.000 1.125 118 S CA 0.241 58.440 58.200 -0.001 0.000 1.055 118 S CB 0.092 63.292 63.200 -0.001 0.000 1.157 118 S HN -0.252 8.040 8.310 -0.001 0.017 0.513 119 S N 0.000 115.699 115.700 -0.001 0.000 2.498 119 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 119 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 119 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 119 S HN 0.000 8.309 8.310 -0.001 0.000 0.517