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 2cs0_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGGQL AQDGVPEWFH GAISREDAEN LLESQPLGSF LIRVSHSHVG DATA SEQUENCE YTLSYKAQSS CCHFMVKLLD DGTFMIPGEK VAHTSLDALV TFHQQKPIEP DATA SEQUENCE RRELLTQPCR QKDSGPSSG 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 3.963 3.960 0.006 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 S N 2.244 117.947 115.700 0.004 0.000 2.484 2 S HA 0.069 4.541 4.470 0.004 0.000 0.242 2 S C 0.109 174.711 174.600 0.003 0.000 1.158 2 S CA -0.539 57.663 58.200 0.003 0.000 1.162 2 S CB 0.591 63.793 63.200 0.003 0.000 0.850 2 S HN 0.012 8.324 8.310 0.004 0.000 0.477 3 S N 1.859 117.562 115.700 0.004 0.000 2.565 3 S HA 0.111 4.583 4.470 0.003 0.000 0.274 3 S C 0.490 175.093 174.600 0.003 0.000 1.309 3 S CA -0.003 58.199 58.200 0.004 0.000 1.043 3 S CB 0.967 64.170 63.200 0.004 0.000 0.939 3 S HN -0.432 7.809 8.310 0.004 0.072 0.504 4 G N 2.747 111.548 108.800 0.003 0.000 2.539 4 G HA2 0.011 3.972 3.960 0.003 0.000 0.258 4 G HA3 0.011 3.972 3.960 0.002 0.000 0.258 4 G C -1.080 173.822 174.900 0.003 0.000 1.202 4 G CA -0.096 45.006 45.100 0.003 0.000 0.851 4 G HN 0.166 8.457 8.290 0.003 0.000 0.556 5 S N -0.844 114.858 115.700 0.003 0.000 2.579 5 S HA 0.307 4.778 4.470 0.003 0.000 0.272 5 S C -0.127 174.475 174.600 0.002 0.000 1.141 5 S CA -0.060 58.142 58.200 0.003 0.000 0.843 5 S CB 2.512 65.715 63.200 0.004 0.000 1.122 5 S HN -0.008 8.304 8.310 0.002 0.000 0.468 6 S N 3.528 119.229 115.700 0.002 0.000 2.452 6 S HA 0.096 4.567 4.470 0.001 0.000 0.225 6 S C 0.206 174.807 174.600 0.002 0.000 1.057 6 S CA 0.691 58.892 58.200 0.001 0.000 0.949 6 S CB 0.825 64.025 63.200 0.000 0.000 0.836 6 S HN 0.196 8.507 8.310 0.002 0.000 0.518 7 G N 1.505 110.307 108.800 0.003 0.000 2.999 7 G HA2 -0.121 3.842 3.960 0.005 0.000 0.686 7 G HA3 -0.121 3.841 3.960 0.004 0.000 0.686 7 G C -1.325 173.577 174.900 0.004 0.000 1.057 7 G CA -0.489 44.613 45.100 0.004 0.000 0.784 7 G HN -0.405 7.887 8.290 0.003 0.000 0.575 8 G N 1.752 110.555 108.800 0.005 0.000 2.663 8 G HA2 -0.224 3.741 3.960 0.008 0.000 0.686 8 G HA3 -0.224 3.738 3.960 0.004 0.000 0.686 8 G C -1.526 173.376 174.900 0.004 0.000 1.288 8 G CA -0.641 44.462 45.100 0.005 0.000 0.836 8 G HN 0.044 8.338 8.290 0.007 0.000 0.584 9 Q N 0.241 120.043 119.800 0.004 0.000 2.490 9 Q HA 0.232 4.571 4.340 -0.003 0.000 0.255 9 Q C -1.318 174.680 176.000 -0.004 0.000 0.997 9 Q CA -0.822 54.981 55.803 0.000 0.000 0.709 9 Q CB 0.623 29.364 28.738 0.006 0.000 1.255 9 Q HN 0.157 8.430 8.270 0.005 0.000 0.486 10 L N 5.382 126.601 121.223 -0.007 0.000 2.265 10 L HA 0.301 4.636 4.340 -0.007 0.000 0.289 10 L C -1.165 175.696 176.870 -0.014 0.000 1.033 10 L CA -0.014 54.821 54.840 -0.009 0.000 0.814 10 L CB 0.151 42.206 42.059 -0.007 0.000 1.203 10 L HN 0.206 8.432 8.230 -0.007 0.000 0.423 11 A N 4.604 127.414 122.820 -0.017 0.000 2.515 11 A HA 0.380 4.686 4.320 -0.022 0.000 0.298 11 A C -0.598 176.974 177.584 -0.020 0.000 1.059 11 A CA -0.137 51.886 52.037 -0.023 0.000 0.698 11 A CB 1.743 20.723 19.000 -0.033 0.000 1.289 11 A HN 0.174 8.316 8.150 -0.014 0.000 0.404 12 Q N -0.583 119.205 119.800 -0.020 0.000 2.341 12 Q HA 0.080 4.411 4.340 -0.015 0.000 0.325 12 Q C -0.963 175.025 176.000 -0.020 0.000 0.920 12 Q CA -0.136 55.657 55.803 -0.017 0.000 1.065 12 Q CB 0.027 28.758 28.738 -0.013 0.000 1.218 12 Q HN 0.181 8.438 8.270 -0.022 0.000 0.434 13 D N 0.211 120.596 120.400 -0.026 0.000 2.596 13 D HA 0.109 4.735 4.640 -0.023 0.000 0.262 13 D C -0.329 175.948 176.300 -0.038 0.000 1.210 13 D CA -0.342 53.641 54.000 -0.029 0.000 0.873 13 D CB 2.367 43.147 40.800 -0.033 0.000 1.408 13 D HN -0.282 7.994 8.370 -0.029 0.077 0.441 14 G N 0.236 109.011 108.800 -0.041 0.000 4.084 14 G HA2 0.072 4.003 3.960 -0.048 0.000 0.293 14 G HA3 0.072 4.005 3.960 -0.045 0.000 0.293 14 G C -1.279 173.570 174.900 -0.086 0.000 1.303 14 G CA -0.131 44.937 45.100 -0.053 0.000 1.289 14 G HN -0.110 8.159 8.290 -0.034 0.000 0.609 15 V N 0.281 120.135 119.914 -0.101 0.000 2.808 15 V HA 0.335 4.321 4.120 -0.223 0.000 0.308 15 V C -2.179 173.789 176.094 -0.209 0.000 1.099 15 V CA -3.075 59.128 62.300 -0.161 0.000 0.920 15 V CB 2.437 34.211 31.823 -0.081 0.000 1.014 15 V HN -0.559 7.503 8.190 -0.083 0.078 0.425 16 P HA 0.226 4.497 4.420 -0.249 0.000 0.274 16 P C -0.157 176.851 177.300 -0.487 0.000 1.260 16 P CA -0.828 61.993 63.100 -0.465 0.000 0.793 16 P CB 1.074 32.233 31.700 -0.901 0.000 1.048 17 E N -2.833 117.129 120.200 -0.397 0.000 2.102 17 E HA -0.172 3.976 4.350 -0.338 0.000 0.190 17 E C 0.645 176.997 176.600 -0.414 0.000 0.971 17 E CA 1.476 57.678 56.400 -0.330 0.000 0.821 17 E CB -0.390 29.212 29.700 -0.163 0.000 0.777 17 E HN 0.247 8.438 8.360 -0.283 0.000 0.460 18 W N -4.490 116.750 121.300 -0.099 0.000 2.538 18 W HA -0.232 4.422 4.660 -0.011 0.000 0.254 18 W C -0.886 175.729 176.519 0.160 0.000 1.249 18 W CA -0.176 57.172 57.345 0.005 0.000 1.253 18 W CB -0.769 28.760 29.460 0.116 0.000 1.130 18 W HN -0.546 7.514 8.180 -0.199 0.000 0.618 19 F N 0.795 120.353 119.950 -0.654 0.000 2.351 19 F HA 0.276 4.808 4.527 0.009 0.000 0.362 19 F C -0.213 175.417 175.800 -0.283 0.000 1.131 19 F CA -2.896 54.822 58.000 -0.470 0.000 1.187 19 F CB -0.101 38.329 39.000 -0.949 0.000 1.434 19 F HN -0.542 7.196 8.300 -0.810 0.076 0.553 20 H N 9.112 127.967 119.070 -0.359 0.000 2.704 20 H HA 0.166 4.574 4.556 -0.247 0.000 0.315 20 H C -0.041 174.999 175.328 -0.481 0.000 1.117 20 H CA -0.119 55.742 56.048 -0.312 0.000 1.129 20 H CB -1.220 28.466 29.762 -0.127 0.000 1.439 20 H HN -0.063 8.308 8.280 0.152 0.000 0.528 21 G N -0.184 108.028 108.800 -0.979 0.000 2.805 21 G HA2 -0.432 2.754 3.960 -1.290 0.000 0.360 21 G HA3 -0.432 3.300 3.960 -0.380 0.000 0.360 21 G C -1.818 172.897 174.900 -0.308 0.000 1.164 21 G CA 1.515 46.153 45.100 -0.769 0.000 0.954 21 G HN -0.647 6.539 8.290 -1.657 0.110 0.597 22 A N 1.428 124.184 122.820 -0.107 0.000 2.410 22 A HA 0.392 4.720 4.320 0.014 0.000 0.289 22 A C -1.085 176.476 177.584 -0.039 0.000 1.200 22 A CA -1.154 50.881 52.037 -0.003 0.000 0.751 22 A CB 0.485 19.564 19.000 0.131 0.000 1.161 22 A HN -0.277 7.812 8.150 -0.102 0.000 0.459 23 I N 0.223 120.761 120.570 -0.053 0.000 3.133 23 I HA 0.380 4.520 4.170 -0.051 0.000 0.311 23 I C -1.505 174.557 176.117 -0.092 0.000 1.072 23 I CA -2.148 59.116 61.300 -0.061 0.000 1.015 23 I CB 2.809 40.774 38.000 -0.058 0.000 1.233 23 I HN -0.153 8.031 8.210 -0.044 0.000 0.473 24 S N 0.916 116.568 115.700 -0.080 0.000 2.541 24 S HA 0.212 4.611 4.470 -0.118 0.000 0.283 24 S C 1.041 175.596 174.600 -0.075 0.000 1.196 24 S CA -1.312 56.835 58.200 -0.089 0.000 1.062 24 S CB 1.463 64.620 63.200 -0.072 0.000 1.009 24 S HN -0.022 8.249 8.310 -0.065 0.000 0.502 25 R N 5.575 126.020 120.500 -0.091 0.000 2.208 25 R HA -0.480 3.797 4.340 -0.104 0.000 0.262 25 R C 1.631 177.906 176.300 -0.042 0.000 1.166 25 R CA 4.258 60.302 56.100 -0.094 0.000 0.987 25 R CB -0.385 29.836 30.300 -0.132 0.000 0.887 25 R HN 0.804 9.009 8.270 -0.107 0.000 0.459 26 E N -3.718 116.458 120.200 -0.041 0.000 2.046 26 E HA -0.272 4.071 4.350 -0.011 0.000 0.190 26 E C 1.950 178.536 176.600 -0.023 0.000 0.982 26 E CA 3.049 59.435 56.400 -0.024 0.000 0.800 26 E CB -0.551 29.133 29.700 -0.027 0.000 0.756 26 E HN 0.390 8.699 8.360 -0.053 0.019 0.449 27 D N 0.614 120.992 120.400 -0.036 0.000 2.126 27 D HA -0.319 4.301 4.640 -0.034 0.000 0.190 27 D C 2.026 178.288 176.300 -0.063 0.000 1.001 27 D CA 3.100 57.073 54.000 -0.044 0.000 0.841 27 D CB -0.700 40.070 40.800 -0.051 0.000 0.949 27 D HN -0.183 8.082 8.370 -0.042 0.080 0.446 28 A N -0.498 122.283 122.820 -0.064 0.000 1.841 28 A HA -0.449 3.761 4.320 -0.184 0.000 0.216 28 A C 1.730 179.296 177.584 -0.030 0.000 1.199 28 A CA 3.316 55.309 52.037 -0.073 0.000 0.621 28 A CB -0.657 18.355 19.000 0.019 0.000 0.835 28 A HN -0.334 7.787 8.150 -0.049 0.000 0.445 29 E N -2.223 117.991 120.200 0.024 0.000 2.171 29 E HA -0.386 3.963 4.350 -0.001 0.000 0.197 29 E C 2.652 179.248 176.600 -0.006 0.000 0.997 29 E CA 2.890 59.300 56.400 0.017 0.000 0.810 29 E CB -0.255 29.473 29.700 0.047 0.000 0.738 29 E HN -0.560 7.834 8.360 0.056 0.000 0.467 30 N N -1.682 117.011 118.700 -0.013 0.000 2.354 30 N HA -0.106 4.808 4.740 -0.007 -0.178 0.179 30 N C 2.098 177.599 175.510 -0.016 0.000 1.021 30 N CA 1.768 54.810 53.050 -0.013 0.000 0.887 30 N CB 0.084 38.563 38.487 -0.013 0.000 0.974 30 N HN 0.085 8.334 8.380 -0.015 0.122 0.437 31 L N -0.542 120.660 121.223 -0.035 0.000 2.217 31 L HA -0.232 4.102 4.340 -0.009 0.000 0.211 31 L C 1.691 178.555 176.870 -0.011 0.000 1.107 31 L CA 2.796 57.616 54.840 -0.033 0.000 0.783 31 L CB 0.091 42.081 42.059 -0.115 0.000 0.919 31 L HN -0.043 7.994 8.230 -0.050 0.163 0.442 32 L N -3.429 117.787 121.223 -0.012 0.000 2.408 32 L HA -0.102 4.250 4.340 0.020 0.000 0.215 32 L C 1.889 178.766 176.870 0.012 0.000 1.081 32 L CA 1.749 56.594 54.840 0.010 0.000 0.840 32 L CB -0.458 41.609 42.059 0.014 0.000 1.002 32 L HN -0.201 7.987 8.230 -0.022 0.028 0.468 33 E N 1.857 122.058 120.200 0.003 0.000 2.070 33 E HA -0.394 3.959 4.350 0.005 0.000 0.197 33 E C 1.748 178.353 176.600 0.009 0.000 1.004 33 E CA 3.129 59.532 56.400 0.004 0.000 0.805 33 E CB -0.780 28.920 29.700 0.001 0.000 0.744 33 E HN -0.099 8.259 8.360 -0.004 0.000 0.451 34 S N -1.254 114.451 115.700 0.008 0.000 2.710 34 S HA -0.046 4.430 4.470 0.009 0.000 0.224 34 S C -0.647 173.961 174.600 0.014 0.000 0.948 34 S CA 0.083 58.289 58.200 0.010 0.000 0.949 34 S CB -0.210 62.995 63.200 0.008 0.000 0.778 34 S HN -0.600 7.713 8.310 0.006 0.000 0.498 35 Q N 0.712 120.523 119.800 0.018 0.000 2.348 35 Q HA 0.488 4.839 4.340 0.019 0.000 0.271 35 Q C -2.471 173.546 176.000 0.029 0.000 1.067 35 Q CA -3.205 52.612 55.803 0.023 0.000 0.839 35 Q CB 1.011 29.764 28.738 0.026 0.000 1.354 35 Q HN -0.158 7.882 8.270 0.018 0.240 0.447 36 P HA 0.006 4.444 4.420 0.029 0.000 0.271 36 P C -0.956 176.373 177.300 0.049 0.000 1.218 36 P CA -0.387 62.733 63.100 0.033 0.000 0.780 36 P CB 0.789 32.506 31.700 0.028 0.000 0.901 37 L N 1.940 123.194 121.223 0.050 0.000 2.615 37 L HA -0.562 3.828 4.340 0.084 0.000 0.284 37 L C 1.016 177.934 176.870 0.080 0.000 1.237 37 L CA 2.229 57.111 54.840 0.069 0.000 0.905 37 L CB -0.505 41.588 42.059 0.057 0.000 1.149 37 L HN 0.186 8.440 8.230 0.040 0.000 0.499 38 G N 5.681 114.554 108.800 0.121 0.000 2.313 38 G HA2 -0.272 3.737 3.960 0.081 0.000 0.215 38 G HA3 -0.272 3.731 3.960 0.071 0.000 0.215 38 G C 0.189 175.191 174.900 0.169 0.000 1.023 38 G CA -0.008 45.157 45.100 0.108 0.000 0.626 38 G HN 0.078 8.464 8.290 0.161 0.000 0.503 39 S N 5.868 121.653 115.700 0.142 0.000 2.737 39 S HA -0.010 4.702 4.470 0.059 -0.207 0.315 39 S C -0.108 174.619 174.600 0.211 0.000 1.236 39 S CA 2.036 60.301 58.200 0.108 0.000 1.093 39 S CB -0.733 62.499 63.200 0.054 0.000 0.832 39 S HN -0.417 7.880 8.310 0.110 0.079 0.507 40 F N 2.909 122.953 119.950 0.157 0.000 2.509 40 F HA 0.835 5.646 4.527 0.316 -0.094 0.334 40 F C -2.335 173.616 175.800 0.252 0.000 1.060 40 F CA -2.317 55.816 58.000 0.223 0.000 0.997 40 F CB 3.530 42.608 39.000 0.130 0.000 1.271 40 F HN 0.187 8.439 8.300 -0.081 0.000 0.488 41 L N -6.964 114.546 121.223 0.477 0.000 2.869 41 L HA 0.464 5.106 4.340 0.504 0.000 0.265 41 L C -2.956 174.222 176.870 0.514 0.000 1.011 41 L CA -0.068 55.041 54.840 0.449 0.000 0.913 41 L CB 3.077 45.282 42.059 0.244 0.000 1.490 41 L HN 0.838 9.434 8.230 0.611 0.000 0.410 42 I N -1.670 119.273 120.570 0.622 0.000 2.730 42 I HA 0.658 5.254 4.170 0.435 -0.165 0.298 42 I C -1.906 174.478 176.117 0.445 0.000 1.089 42 I CA -1.464 60.164 61.300 0.547 0.000 1.041 42 I CB 4.328 42.719 38.000 0.652 0.000 1.235 42 I HN 0.896 9.473 8.210 0.779 0.101 0.423 43 R N 2.161 122.869 120.500 0.347 0.000 2.604 43 R HA 0.414 4.820 4.340 0.109 0.000 0.281 43 R C -1.267 175.188 176.300 0.259 0.000 1.020 43 R CA -2.187 54.035 56.100 0.205 0.000 0.899 43 R CB 2.615 32.974 30.300 0.098 0.000 1.205 43 R HN -0.148 8.345 8.270 0.372 0.000 0.450 44 V N 4.806 124.844 119.914 0.207 0.000 2.539 44 V HA -0.286 3.902 4.120 0.112 0.000 0.300 44 V C -0.450 175.724 176.094 0.133 0.000 1.019 44 V CA 2.205 64.598 62.300 0.154 0.000 1.160 44 V CB -0.537 31.363 31.823 0.129 0.000 0.901 44 V HN 0.505 8.741 8.190 0.075 0.000 0.481 45 S N 6.474 122.157 115.700 -0.028 0.000 2.465 45 S HA 0.036 4.527 4.470 0.035 0.000 0.279 45 S C 0.013 174.616 174.600 0.003 0.000 1.201 45 S CA -0.688 57.484 58.200 -0.046 0.000 1.053 45 S CB 0.804 63.828 63.200 -0.293 0.000 0.953 45 S HN -0.081 8.101 8.310 -0.213 0.000 0.488 46 H N 6.072 125.059 119.070 -0.139 0.000 2.388 46 H HA -0.061 4.432 4.556 -0.106 0.000 0.304 46 H C 1.685 176.967 175.328 -0.076 0.000 1.049 46 H CA 1.255 57.245 56.048 -0.098 0.000 1.371 46 H CB 0.431 30.159 29.762 -0.057 0.000 1.436 46 H HN 0.645 9.041 8.280 0.194 0.000 0.544 47 S N -1.115 114.639 115.700 0.090 0.000 2.389 47 S HA -0.292 4.226 4.470 0.080 0.000 0.229 47 S C 0.114 174.777 174.600 0.105 0.000 1.048 47 S CA 2.149 60.401 58.200 0.086 0.000 1.117 47 S CB 0.353 63.619 63.200 0.110 0.000 1.020 47 S HN 0.123 8.484 8.310 0.084 0.000 0.430 48 H N -0.127 118.971 119.070 0.047 0.000 2.547 48 H HA 0.193 4.767 4.556 0.031 0.000 0.342 48 H C -1.073 174.277 175.328 0.036 0.000 1.048 48 H CA -1.915 54.157 56.048 0.040 0.000 1.204 48 H CB 1.099 30.890 29.762 0.048 0.000 1.493 48 H HN -0.450 7.790 8.280 -0.067 0.000 0.511 49 V N 5.945 125.865 119.914 0.009 0.000 2.726 49 V HA -0.487 3.564 4.120 -0.114 0.000 0.304 49 V C -0.977 175.105 176.094 -0.020 0.000 1.115 49 V CA 2.011 64.287 62.300 -0.040 0.000 1.264 49 V CB 0.583 32.419 31.823 0.022 0.000 0.867 49 V HN 0.438 8.673 8.190 0.075 0.000 0.498 50 G N 5.380 114.112 108.800 -0.115 0.000 2.178 50 G HA2 -0.081 4.060 3.960 0.302 0.000 0.147 50 G HA3 -0.081 4.199 3.960 0.240 -0.176 0.147 50 G C -2.155 172.571 174.900 -0.291 0.000 1.245 50 G CA -0.386 44.752 45.100 0.063 0.000 1.275 50 G HN -0.100 8.058 8.290 -0.220 0.000 0.491 51 Y N -1.135 119.268 120.300 0.171 0.000 2.764 51 Y HA 0.291 4.999 4.550 0.128 -0.081 0.331 51 Y C -1.827 174.196 175.900 0.205 0.000 1.280 51 Y CA -0.459 57.743 58.100 0.170 0.000 1.065 51 Y CB 4.897 43.479 38.460 0.204 0.000 1.319 51 Y HN 0.175 8.690 8.280 0.392 0.000 0.453 52 T N 2.576 117.377 114.554 0.412 0.000 3.066 52 T HA 0.415 5.133 4.350 0.388 -0.136 0.318 52 T C -1.858 173.066 174.700 0.374 0.000 0.979 52 T CA -0.202 62.115 62.100 0.361 0.000 1.025 52 T CB 1.707 70.738 68.868 0.273 0.000 1.002 52 T HN 0.127 8.651 8.240 0.474 0.000 0.453 53 L N 8.988 130.441 121.223 0.384 0.000 2.319 53 L HA 0.305 4.862 4.340 0.361 0.000 0.280 53 L C -2.355 174.780 176.870 0.442 0.000 1.099 53 L CA -0.662 54.403 54.840 0.375 0.000 0.828 53 L CB 0.776 43.007 42.059 0.286 0.000 1.150 53 L HN 0.364 8.830 8.230 0.394 0.000 0.442 54 S N 6.179 122.109 115.700 0.382 0.000 2.627 54 S HA 0.801 5.486 4.470 0.167 -0.115 0.283 54 S C -1.750 173.032 174.600 0.304 0.000 1.127 54 S CA -1.579 56.748 58.200 0.212 0.000 0.863 54 S CB 4.085 67.314 63.200 0.048 0.000 1.121 54 S HN 0.590 9.137 8.310 0.395 0.000 0.479 55 Y N -4.173 116.209 120.300 0.137 0.000 2.687 55 Y HA 0.398 5.144 4.550 0.139 -0.113 0.338 55 Y C -2.784 173.158 175.900 0.069 0.000 1.189 55 Y CA -1.205 56.981 58.100 0.144 0.000 1.097 55 Y CB 1.769 40.359 38.460 0.217 0.000 1.342 55 Y HN 0.066 8.131 8.280 -0.358 0.000 0.461 56 K N 1.390 121.954 120.400 0.274 0.000 2.416 56 K HA 0.012 4.356 4.320 0.039 0.000 0.283 56 K C -1.344 175.411 176.600 0.259 0.000 1.037 56 K CA -0.210 56.171 56.287 0.157 0.000 0.995 56 K CB 1.071 33.642 32.500 0.118 0.000 0.938 56 K HN 0.297 8.731 8.250 0.307 0.000 0.475 57 A N 3.903 126.801 122.820 0.130 0.000 2.374 57 A HA 0.284 4.759 4.320 0.259 0.000 0.317 57 A C -0.452 177.184 177.584 0.088 0.000 1.094 57 A CA -1.586 50.549 52.037 0.164 0.000 0.765 57 A CB 2.844 21.919 19.000 0.126 0.000 1.268 57 A HN 0.074 8.245 8.150 0.035 0.000 0.438 58 Q N 1.629 121.483 119.800 0.089 0.000 2.124 58 Q HA -0.373 3.997 4.340 0.050 0.000 0.215 58 Q C 1.271 177.293 176.000 0.037 0.000 1.015 58 Q CA 2.990 58.826 55.803 0.055 0.000 0.890 58 Q CB -0.352 28.416 28.738 0.050 0.000 0.966 58 Q HN 0.648 8.986 8.270 0.113 0.000 0.412 59 S N -2.399 113.321 115.700 0.033 0.000 2.329 59 S HA -0.066 4.412 4.470 0.014 0.000 0.215 59 S C -0.528 174.072 174.600 0.001 0.000 1.031 59 S CA 1.672 59.881 58.200 0.015 0.000 0.985 59 S CB 0.723 63.929 63.200 0.011 0.000 0.917 59 S HN 0.287 8.625 8.310 0.046 -0.001 0.441 60 S N -1.254 114.438 115.700 -0.013 0.000 2.627 60 S HA 0.079 4.536 4.470 -0.021 0.000 0.268 60 S C -2.023 172.525 174.600 -0.086 0.000 1.130 60 S CA -0.857 57.322 58.200 -0.036 0.000 0.819 60 S CB 0.963 64.140 63.200 -0.038 0.000 1.100 60 S HN -0.192 8.112 8.310 -0.009 0.000 0.465 61 C N 2.599 121.831 119.300 -0.114 0.000 2.502 61 C HA -0.335 4.144 4.460 -0.208 -0.145 0.404 61 C C 0.134 174.895 174.990 -0.381 0.000 1.409 61 C CA 0.891 59.771 59.018 -0.231 0.000 1.648 61 C CB 0.777 28.386 27.740 -0.218 0.000 2.571 61 C HN 0.193 8.377 8.230 -0.077 0.000 0.601 62 C N 7.806 126.765 119.300 -0.568 0.000 2.435 62 C HA 0.277 4.392 4.460 -0.575 0.000 0.333 62 C C -1.804 172.641 174.990 -0.909 0.000 1.202 62 C CA -0.927 57.660 59.018 -0.717 0.000 1.830 62 C CB 2.814 30.139 27.740 -0.693 0.000 2.326 62 C HN -0.018 7.871 8.230 -0.569 0.000 0.507 63 H N 2.759 121.402 119.070 -0.712 0.000 2.727 63 H HA 0.381 4.805 4.556 -0.221 0.000 0.330 63 H C -1.021 173.929 175.328 -0.630 0.000 0.986 63 H CA -1.012 54.769 56.048 -0.445 0.000 1.251 63 H CB 1.869 31.499 29.762 -0.220 0.000 1.493 63 H HN 0.305 8.140 8.280 -0.742 0.000 0.515 64 F N 4.254 124.272 119.950 0.114 0.000 2.477 64 F HA 0.265 4.845 4.527 0.089 0.000 0.335 64 F C -1.444 174.461 175.800 0.175 0.000 1.130 64 F CA -1.639 56.427 58.000 0.109 0.000 0.948 64 F CB 2.289 41.333 39.000 0.073 0.000 1.154 64 F HN 0.787 9.267 8.300 0.299 0.000 0.439 65 M N 1.378 121.157 119.600 0.299 0.000 2.233 65 M HA 0.174 4.901 4.480 0.410 0.000 0.350 65 M C -1.603 174.908 176.300 0.352 0.000 1.176 65 M CA 0.779 56.269 55.300 0.317 0.000 1.150 65 M CB 0.860 33.524 32.600 0.106 0.000 1.530 65 M HN 0.502 8.927 8.290 0.224 0.000 0.459 66 V N 3.464 123.663 119.914 0.476 0.000 2.376 66 V HA 0.316 4.656 4.120 0.367 0.000 0.287 66 V C -0.936 175.466 176.094 0.514 0.000 1.015 66 V CA -1.005 61.566 62.300 0.453 0.000 0.834 66 V CB 1.046 33.143 31.823 0.457 0.000 1.001 66 V HN 0.568 9.110 8.190 0.587 0.000 0.428 67 K N 6.348 126.970 120.400 0.370 0.000 2.102 67 K HA 0.257 4.802 4.320 0.374 0.000 0.244 67 K C -1.080 175.677 176.600 0.262 0.000 1.021 67 K CA -1.105 55.361 56.287 0.299 0.000 0.913 67 K CB 1.659 34.254 32.500 0.157 0.000 1.062 67 K HN -0.176 8.251 8.250 0.296 0.000 0.485 68 L N 1.956 123.251 121.223 0.120 0.000 2.337 68 L HA 0.288 4.537 4.340 -0.365 -0.129 0.269 68 L C -0.933 175.841 176.870 -0.160 0.000 1.018 68 L CA -1.330 53.431 54.840 -0.131 0.000 0.876 68 L CB 0.396 42.408 42.059 -0.077 0.000 1.236 68 L HN 0.289 8.599 8.230 0.133 0.000 0.436 69 L N 4.693 125.800 121.223 -0.194 0.000 2.489 69 L HA -0.169 4.127 4.340 -0.073 0.000 0.285 69 L C 1.503 178.292 176.870 -0.135 0.000 1.259 69 L CA 0.153 54.915 54.840 -0.129 0.000 0.828 69 L CB -0.603 41.386 42.059 -0.118 0.000 1.094 69 L HN -0.146 7.944 8.230 -0.234 0.000 0.524 70 D N -0.687 119.663 120.400 -0.083 0.000 2.269 70 D HA -0.251 4.349 4.640 -0.067 0.000 0.208 70 D C 0.257 176.515 176.300 -0.070 0.000 0.963 70 D CA 2.095 56.055 54.000 -0.066 0.000 0.864 70 D CB -0.193 40.582 40.800 -0.041 0.000 0.936 70 D HN 0.284 8.615 8.370 -0.065 0.000 0.505 71 D N -0.477 119.875 120.400 -0.079 0.000 2.352 71 D HA 0.055 4.665 4.640 -0.050 0.000 0.232 71 D C 0.525 176.776 176.300 -0.081 0.000 1.055 71 D CA -0.317 53.642 54.000 -0.067 0.000 0.891 71 D CB -0.515 40.249 40.800 -0.059 0.000 0.897 71 D HN -0.071 8.208 8.370 -0.085 0.040 0.529 72 G N -1.946 106.778 108.800 -0.127 0.000 2.143 72 G HA2 -0.375 3.476 3.960 -0.181 0.000 0.248 72 G HA3 -0.375 3.542 3.960 -0.071 0.000 0.248 72 G C -1.656 173.108 174.900 -0.227 0.000 0.991 72 G CA 0.352 45.362 45.100 -0.150 0.000 0.689 72 G HN -0.381 7.710 8.290 -0.139 0.116 0.522 73 T N -5.375 109.003 114.554 -0.293 0.000 2.870 73 T HA 0.673 5.206 4.350 -0.025 -0.198 0.277 73 T C -1.642 172.733 174.700 -0.541 0.000 1.000 73 T CA -2.890 59.077 62.100 -0.222 0.000 0.982 73 T CB 2.307 71.141 68.868 -0.056 0.000 1.249 73 T HN -0.841 7.208 8.240 -0.251 0.040 0.589 74 F N -2.697 117.281 119.950 0.047 0.000 2.569 74 F HA 0.454 5.182 4.527 0.103 -0.139 0.312 74 F C -1.618 174.218 175.800 0.059 0.000 1.109 74 F CA -1.075 56.977 58.000 0.087 0.000 0.919 74 F CB 4.627 43.701 39.000 0.123 0.000 1.211 74 F HN 0.595 9.080 8.300 0.308 0.000 0.446 75 M N 1.034 120.771 119.600 0.228 0.000 2.284 75 M HA 0.378 4.943 4.480 0.141 0.000 0.281 75 M C -2.205 174.194 176.300 0.166 0.000 1.083 75 M CA -0.008 55.374 55.300 0.136 0.000 0.965 75 M CB 4.256 36.868 32.600 0.019 0.000 1.717 75 M HN -0.221 8.214 8.290 0.242 0.000 0.479 76 I N 5.781 126.462 120.570 0.185 0.000 2.588 76 I HA 0.271 4.568 4.170 0.212 0.000 0.283 76 I C -0.877 175.315 176.117 0.125 0.000 1.119 76 I CA -2.172 59.239 61.300 0.185 0.000 1.419 76 I CB 0.040 38.159 38.000 0.199 0.000 1.394 76 I HN 0.738 9.066 8.210 0.197 0.000 0.562 77 P HA -0.025 4.430 4.420 0.059 0.000 0.264 77 P C -0.667 176.680 177.300 0.078 0.000 1.537 77 P CA 0.181 63.327 63.100 0.076 0.000 1.189 77 P CB -1.681 30.053 31.700 0.056 0.000 1.687 78 G N 4.675 113.516 108.800 0.068 0.000 3.254 78 G HA2 -0.121 3.873 3.960 0.051 0.000 0.219 78 G HA3 -0.121 3.935 3.960 0.082 -0.048 0.219 78 G C -0.774 174.162 174.900 0.060 0.000 0.964 78 G CA -0.076 45.063 45.100 0.065 0.000 0.823 78 G HN -0.118 8.208 8.290 0.059 0.000 0.579 79 E N 1.072 121.308 120.200 0.060 0.000 2.561 79 E HA 0.255 4.639 4.350 0.058 0.000 0.254 79 E C -0.791 175.820 176.600 0.018 0.000 1.213 79 E CA -0.941 55.490 56.400 0.051 0.000 0.995 79 E CB 1.268 31.012 29.700 0.073 0.000 1.233 79 E HN -0.461 7.939 8.360 0.067 0.000 0.556 80 K N -1.304 119.096 120.400 -0.001 0.000 2.483 80 K HA 0.284 4.589 4.320 -0.026 0.000 0.206 80 K C -1.139 175.406 176.600 -0.092 0.000 1.086 80 K CA 0.278 56.548 56.287 -0.028 0.000 1.052 80 K CB 0.003 32.501 32.500 -0.004 0.000 0.904 80 K HN 0.376 8.634 8.250 0.014 0.000 0.557 81 V N -6.061 113.757 119.914 -0.159 0.000 3.130 81 V HA 0.186 4.127 4.120 -0.299 0.000 0.310 81 V C -2.393 173.422 176.094 -0.466 0.000 1.158 81 V CA -2.492 59.596 62.300 -0.354 0.000 1.029 81 V CB 3.853 35.327 31.823 -0.582 0.000 1.057 81 V HN -0.743 7.382 8.190 -0.108 0.000 0.436 82 A N -0.334 122.096 122.820 -0.650 0.000 2.475 82 A HA 0.512 4.586 4.320 -0.513 -0.062 0.281 82 A C -1.283 175.653 177.584 -1.081 0.000 1.263 82 A CA -0.756 50.898 52.037 -0.639 0.000 0.776 82 A CB 2.845 21.688 19.000 -0.262 0.000 1.347 82 A HN 0.053 7.837 8.150 -0.610 0.000 0.443 83 H N -3.216 115.809 119.070 -0.075 0.000 3.038 83 H HA 0.471 4.966 4.556 -0.101 0.000 0.362 83 H C 0.776 176.154 175.328 0.083 0.000 1.167 83 H CA -0.292 55.719 56.048 -0.062 0.000 1.197 83 H CB 3.223 32.898 29.762 -0.144 0.000 1.840 83 H HN 0.437 8.672 8.280 -0.075 0.000 0.540 84 T N -1.893 112.763 114.554 0.170 0.000 2.737 84 T HA -0.360 4.084 4.350 0.156 0.000 0.269 84 T C 0.439 175.361 174.700 0.370 0.000 1.040 84 T CA 3.585 65.799 62.100 0.190 0.000 1.142 84 T CB 0.149 69.081 68.868 0.106 0.000 0.861 84 T HN 0.327 8.639 8.240 0.119 0.000 0.456 85 S N -3.102 112.719 115.700 0.201 0.000 2.643 85 S HA 0.148 4.451 4.470 -0.277 0.000 0.270 85 S C -0.620 173.765 174.600 -0.358 0.000 1.166 85 S CA -1.169 56.968 58.200 -0.104 0.000 0.815 85 S CB 2.769 65.929 63.200 -0.067 0.000 1.139 85 S HN -0.791 7.580 8.310 0.120 0.011 0.472 86 L N 1.379 122.210 121.223 -0.654 0.000 2.021 86 L HA -0.472 3.532 4.340 -0.561 0.000 0.215 86 L C 1.035 177.578 176.870 -0.546 0.000 1.074 86 L CA 4.191 58.673 54.840 -0.597 0.000 0.760 86 L CB -1.019 40.682 42.059 -0.595 0.000 0.889 86 L HN 0.310 7.996 8.230 -0.907 0.000 0.433 87 D N -2.051 118.148 120.400 -0.335 0.000 2.127 87 D HA -0.381 4.078 4.640 -0.301 0.000 0.190 87 D C 1.783 177.922 176.300 -0.269 0.000 1.000 87 D CA 3.206 57.073 54.000 -0.223 0.000 0.839 87 D CB -1.132 39.664 40.800 -0.007 0.000 0.955 87 D HN 0.179 8.412 8.370 -0.223 0.004 0.446 88 A N -2.757 119.943 122.820 -0.199 0.000 2.209 88 A HA -0.058 4.181 4.320 -0.135 0.000 0.212 88 A C 0.997 178.330 177.584 -0.419 0.000 1.158 88 A CA 1.665 53.601 52.037 -0.169 0.000 0.742 88 A CB -0.714 18.271 19.000 -0.024 0.000 0.790 88 A HN -0.051 8.010 8.150 -0.149 0.000 0.472 89 L N -3.501 117.330 121.223 -0.653 0.000 2.463 89 L HA 0.081 2.794 4.340 -2.711 0.000 0.219 89 L C 1.324 177.542 176.870 -1.087 0.000 1.088 89 L CA 1.937 55.991 54.840 -1.310 0.000 0.849 89 L CB 0.661 42.268 42.059 -0.753 0.000 1.012 89 L HN -0.473 7.228 8.230 -0.495 0.232 0.468 90 V N 0.807 120.275 119.914 -0.742 0.000 2.591 90 V HA -0.399 3.324 4.120 -0.661 0.000 0.249 90 V C 1.771 177.528 176.094 -0.561 0.000 1.053 90 V CA 4.508 66.382 62.300 -0.709 0.000 1.068 90 V CB -0.085 31.223 31.823 -0.857 0.000 0.689 90 V HN 0.504 8.102 8.190 -0.665 0.194 0.462 91 T N 1.780 116.087 114.554 -0.411 0.000 2.777 91 T HA -0.222 4.144 4.350 -0.241 -0.161 0.266 91 T C 1.828 176.398 174.700 -0.217 0.000 1.040 91 T CA 4.530 66.477 62.100 -0.255 0.000 1.141 91 T CB -0.014 68.762 68.868 -0.152 0.000 0.868 91 T HN -0.646 7.342 8.240 -0.420 0.000 0.444 92 F N 1.607 121.329 119.950 -0.380 0.000 2.293 92 F HA -0.276 4.160 4.527 -0.151 0.000 0.300 92 F C 0.850 176.524 175.800 -0.210 0.000 1.086 92 F CA 2.824 60.670 58.000 -0.257 0.000 1.375 92 F CB 0.297 39.194 39.000 -0.172 0.000 1.045 92 F HN -0.614 7.538 8.300 -0.246 0.000 0.516 93 H N -1.651 117.322 119.070 -0.161 0.000 2.462 93 H HA 0.105 4.802 4.556 -0.115 -0.209 0.292 93 H C 2.435 177.553 175.328 -0.351 0.000 1.049 93 H CA 1.387 57.283 56.048 -0.253 0.000 1.334 93 H CB -0.520 29.007 29.762 -0.393 0.000 1.404 93 H HN -0.572 7.380 8.280 -0.339 0.125 0.544 94 Q N -3.864 115.787 119.800 -0.250 0.000 2.369 94 Q HA -0.194 3.979 4.340 -0.278 0.000 0.206 94 Q C 0.705 176.575 176.000 -0.217 0.000 0.963 94 Q CA 2.038 57.690 55.803 -0.252 0.000 0.894 94 Q CB -0.113 28.493 28.738 -0.219 0.000 0.965 94 Q HN -0.583 7.382 8.270 -0.265 0.146 0.475 95 Q N -5.149 114.494 119.800 -0.262 0.000 2.391 95 Q HA 0.076 4.290 4.340 -0.209 0.000 0.243 95 Q C 0.417 176.253 176.000 -0.273 0.000 0.874 95 Q CA 0.645 56.281 55.803 -0.279 0.000 0.950 95 Q CB 2.284 30.804 28.738 -0.364 0.000 1.103 95 Q HN -0.771 7.155 8.270 -0.292 0.169 0.544 96 K N 0.360 120.596 120.400 -0.273 0.000 2.413 96 K HA 0.555 4.804 4.320 -0.119 0.000 0.257 96 K C -2.378 174.204 176.600 -0.029 0.000 0.946 96 K CA -3.020 53.194 56.287 -0.121 0.000 0.823 96 K CB 2.248 34.723 32.500 -0.042 0.000 1.109 96 K HN -0.101 7.899 8.250 -0.286 0.079 0.427 97 P HA 0.231 4.618 4.420 -0.223 -0.100 0.296 97 P C -0.884 176.349 177.300 -0.111 0.000 1.295 97 P CA -0.643 62.383 63.100 -0.123 0.000 0.754 97 P CB 0.882 32.540 31.700 -0.070 0.000 1.311 98 I N -3.370 117.108 120.570 -0.154 0.000 2.437 98 I HA 0.173 4.520 4.170 -0.136 -0.258 0.298 98 I C 1.239 177.365 176.117 0.016 0.000 0.984 98 I CA -3.928 57.284 61.300 -0.146 0.000 1.214 98 I CB 0.260 38.025 38.000 -0.392 0.000 1.365 98 I HN 0.029 8.166 8.210 -0.122 0.000 0.469 99 E N 7.809 128.039 120.200 0.049 0.000 2.095 99 E HA -0.279 4.107 4.350 0.059 0.000 0.212 99 E C -0.716 175.939 176.600 0.090 0.000 1.044 99 E CA 3.782 60.225 56.400 0.071 0.000 0.857 99 E CB -1.053 28.692 29.700 0.076 0.000 0.764 99 E HN 0.255 9.047 8.360 0.041 -0.408 0.462 100 P HA -0.066 4.415 4.420 0.101 0.000 0.214 100 P C -0.487 176.909 177.300 0.160 0.000 1.162 100 P CA 0.942 64.129 63.100 0.145 0.000 0.874 100 P CB 0.097 31.907 31.700 0.184 0.000 0.784 101 R N 0.185 120.834 120.500 0.248 0.000 2.207 101 R HA 0.122 4.572 4.340 0.183 0.000 0.334 101 R C -0.223 176.164 176.300 0.146 0.000 1.013 101 R CA -1.862 54.385 56.100 0.245 0.000 0.858 101 R CB -0.098 30.489 30.300 0.478 0.000 1.094 101 R HN -0.079 8.389 8.270 0.331 0.000 0.457 102 R N 1.753 122.315 120.500 0.103 0.000 2.346 102 R HA 0.038 4.397 4.340 0.032 0.000 0.225 102 R C -0.530 175.794 176.300 0.039 0.000 0.987 102 R CA -0.677 55.454 56.100 0.052 0.000 1.106 102 R CB -0.797 29.527 30.300 0.040 0.000 1.090 102 R HN 0.451 8.783 8.270 0.104 0.000 0.502 103 E N -0.099 120.155 120.200 0.091 0.000 2.283 103 E HA 0.059 4.428 4.350 0.032 0.000 0.278 103 E C -0.907 175.610 176.600 -0.137 0.000 1.027 103 E CA -0.323 56.116 56.400 0.064 0.000 0.843 103 E CB 0.804 30.670 29.700 0.276 0.000 1.062 103 E HN -0.121 8.213 8.360 0.164 0.125 0.401 104 L N 1.223 122.328 121.223 -0.197 0.000 2.397 104 L HA 0.225 4.340 4.340 -0.374 0.000 0.266 104 L C -0.406 176.213 176.870 -0.419 0.000 1.040 104 L CA -1.117 53.538 54.840 -0.309 0.000 0.800 104 L CB 2.675 44.622 42.059 -0.187 0.000 1.324 104 L HN 0.230 8.392 8.230 -0.113 0.000 0.469 105 L N -5.500 115.495 121.223 -0.379 0.000 2.365 105 L HA 0.271 4.585 4.340 -0.258 -0.128 0.267 105 L C -0.126 176.703 176.870 -0.069 0.000 1.033 105 L CA -0.949 53.734 54.840 -0.262 0.000 0.802 105 L CB 1.719 43.536 42.059 -0.402 0.000 1.267 105 L HN -0.161 7.864 8.230 -0.342 0.000 0.457 106 T N -3.783 110.830 114.554 0.098 0.000 3.358 106 T HA 0.127 4.498 4.350 0.035 0.000 0.263 106 T C -0.757 174.047 174.700 0.175 0.000 0.998 106 T CA -0.415 61.740 62.100 0.092 0.000 1.130 106 T CB 1.800 70.705 68.868 0.061 0.000 1.165 106 T HN -0.178 8.203 8.240 0.234 0.000 0.426 107 Q N -0.632 119.308 119.800 0.233 0.000 2.435 107 Q HA 0.540 5.038 4.340 0.264 0.000 0.282 107 Q C -3.137 172.738 176.000 -0.209 0.000 1.020 107 Q CA -3.436 52.458 55.803 0.152 0.000 0.820 107 Q CB 1.621 30.390 28.738 0.053 0.000 1.436 107 Q HN -0.380 8.030 8.270 0.233 0.000 0.395 108 P HA 0.078 3.168 4.420 -2.408 -0.115 0.271 108 P C -0.782 176.292 177.300 -0.377 0.000 1.216 108 P CA -0.485 62.046 63.100 -0.948 0.000 0.776 108 P CB 0.693 32.279 31.700 -0.189 0.000 0.881 109 C N 2.965 122.101 119.300 -0.273 0.000 2.580 109 C HA -0.163 4.273 4.460 -0.039 0.000 0.371 109 C C -0.927 174.088 174.990 0.041 0.000 1.308 109 C CA -0.187 58.825 59.018 -0.011 0.000 2.428 109 C CB 1.613 29.426 27.740 0.121 0.000 2.529 109 C HN 0.254 8.247 8.230 -0.396 0.000 0.657 110 R N 2.665 123.205 120.500 0.066 0.000 2.494 110 R HA 0.239 4.530 4.340 -0.081 0.000 0.305 110 R C -1.047 175.312 176.300 0.098 0.000 0.959 110 R CA -1.987 54.120 56.100 0.013 0.000 0.864 110 R CB 1.260 31.555 30.300 -0.008 0.000 1.159 110 R HN 0.308 8.622 8.270 0.073 0.000 0.446 111 Q N 2.971 122.776 119.800 0.008 0.000 2.523 111 Q HA -0.250 4.281 4.340 0.318 0.000 0.283 111 Q C 0.652 176.693 176.000 0.068 0.000 1.140 111 Q CA 1.116 56.978 55.803 0.098 0.000 0.981 111 Q CB 0.118 28.848 28.738 -0.014 0.000 1.310 111 Q HN 0.195 8.373 8.270 -0.154 0.000 0.483 112 K N 0.558 120.998 120.400 0.067 0.000 2.627 112 K HA 0.051 4.389 4.320 0.031 0.000 0.212 112 K C -1.009 175.601 176.600 0.016 0.000 1.041 112 K CA -0.003 56.305 56.287 0.034 0.000 1.205 112 K CB -0.959 31.557 32.500 0.026 0.000 0.936 112 K HN 0.319 8.623 8.250 0.090 0.000 0.489 113 D N -2.391 118.014 120.400 0.009 0.000 2.583 113 D HA 0.107 4.747 4.640 -0.000 0.000 0.248 113 D C -0.164 176.130 176.300 -0.010 0.000 1.209 113 D CA -0.585 53.414 54.000 -0.001 0.000 0.848 113 D CB 1.793 42.591 40.800 -0.003 0.000 1.431 113 D HN -0.968 7.282 8.370 0.011 0.127 0.436 114 S N 0.632 116.325 115.700 -0.011 0.000 2.336 114 S HA -0.030 4.430 4.470 -0.016 0.000 0.216 114 S C -0.168 174.420 174.600 -0.020 0.000 1.032 114 S CA 1.976 60.167 58.200 -0.015 0.000 0.973 114 S CB 0.408 63.601 63.200 -0.011 0.000 0.888 114 S HN 0.114 8.419 8.310 -0.008 0.000 0.455 115 G N 2.123 110.913 108.800 -0.017 0.000 2.858 115 G HA2 -0.129 3.821 3.960 -0.016 0.000 0.272 115 G HA3 -0.129 3.816 3.960 -0.025 0.000 0.272 115 G C -1.793 173.098 174.900 -0.015 0.000 1.003 115 G CA -0.712 44.377 45.100 -0.019 0.000 1.241 115 G HN -0.148 8.134 8.290 -0.013 0.000 0.569 116 P HA 0.014 4.429 4.420 -0.009 0.000 0.216 116 P C -0.800 176.495 177.300 -0.009 0.000 1.153 116 P CA 0.616 63.711 63.100 -0.009 0.000 0.844 116 P CB 0.802 32.498 31.700 -0.007 0.000 0.787 117 S N -3.927 111.768 115.700 -0.008 0.000 2.588 117 S HA 0.097 4.562 4.470 -0.008 0.000 0.269 117 S C -0.061 174.536 174.600 -0.005 0.000 1.157 117 S CA -0.665 57.531 58.200 -0.007 0.000 0.824 117 S CB 1.990 65.188 63.200 -0.004 0.000 1.126 117 S HN -0.877 7.429 8.310 -0.008 0.000 0.464 118 S N 1.293 116.991 115.700 -0.003 0.000 2.380 118 S HA -0.196 4.273 4.470 -0.000 0.000 0.229 118 S C 1.149 175.751 174.600 0.002 0.000 1.050 118 S CA 1.987 60.187 58.200 0.000 0.000 1.100 118 S CB 0.394 63.596 63.200 0.003 0.000 0.984 118 S HN 0.234 8.542 8.310 -0.004 0.000 0.434 119 G N 0.000 108.801 108.800 0.002 0.000 5.446 119 G HA2 0.000 nan 3.960 nan 0.000 0.244 119 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 119 G CA 0.000 45.102 45.100 0.003 0.000 0.502 119 G HN 0.000 8.291 8.290 0.001 0.000 0.925