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 1ujo_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEEL EERLVEWIVV QCGPDVGRPD RGRLGFQVWL KNGVILSKLV DATA SEQUENCE NSLYPEGSKP VKVPENPPSM VFKQMEQVAQ FLKAAEDYGV IKTDMFQTVD DATA SEQUENCE LYEGKDMAAV QRTLMALGSL AVTKNDGNYR GDPNWFMKSG PSSG 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 3.975 3.960 0.026 0.000 0.244 1 G C 0.000 174.914 174.900 0.023 0.000 0.946 1 G CA 0.000 45.113 45.100 0.022 0.000 0.502 2 S N 1.012 116.724 115.700 0.020 0.000 3.547 2 S HA -0.178 4.301 4.470 0.016 0.000 0.832 2 S C -0.924 173.686 174.600 0.015 0.000 1.254 2 S CA -0.175 58.036 58.200 0.018 0.000 0.991 2 S CB 1.255 64.470 63.200 0.024 0.000 0.544 2 S HN -0.144 8.177 8.310 0.018 0.000 0.369 3 S N 0.834 116.541 115.700 0.011 0.000 2.489 3 S HA 0.072 4.547 4.470 0.008 0.000 0.277 3 S C 0.371 174.977 174.600 0.010 0.000 1.230 3 S CA 0.018 58.222 58.200 0.008 0.000 1.053 3 S CB 0.456 63.657 63.200 0.002 0.000 0.955 3 S HN 0.075 8.391 8.310 0.010 0.000 0.488 4 G N 5.180 113.987 108.800 0.012 0.000 3.714 4 G HA2 0.176 4.150 3.960 0.023 0.000 0.276 4 G HA3 0.176 4.149 3.960 0.021 0.000 0.276 4 G C -1.289 173.619 174.900 0.014 0.000 1.058 4 G CA -0.792 44.319 45.100 0.018 0.000 1.700 4 G HN 0.434 8.731 8.290 0.010 0.000 0.605 5 S N 0.311 116.013 115.700 0.003 0.000 2.603 5 S HA -0.022 4.445 4.470 -0.004 0.000 0.268 5 S C -0.264 174.330 174.600 -0.010 0.000 1.317 5 S CA -0.086 58.109 58.200 -0.008 0.000 1.012 5 S CB 1.120 64.308 63.200 -0.020 0.000 0.926 5 S HN -0.502 7.762 8.310 -0.001 0.046 0.539 6 S N 3.169 118.860 115.700 -0.015 0.000 2.921 6 S HA 0.240 4.709 4.470 -0.003 0.000 0.244 6 S C -0.616 173.944 174.600 -0.066 0.000 1.291 6 S CA -0.445 57.744 58.200 -0.019 0.000 1.010 6 S CB -0.081 63.122 63.200 0.006 0.000 1.255 6 S HN 0.239 8.539 8.310 -0.017 0.000 0.492 7 G N 1.815 110.547 108.800 -0.114 0.000 2.718 7 G HA2 -0.055 3.808 3.960 -0.162 0.000 0.123 7 G HA3 -0.055 3.842 3.960 -0.105 0.000 0.123 7 G C -2.496 172.300 174.900 -0.173 0.000 1.042 7 G CA 0.277 45.293 45.100 -0.141 0.000 1.397 7 G HN -0.681 7.633 8.290 -0.124 -0.099 0.611 8 E N -2.140 117.986 120.200 -0.123 0.000 9.206 8 E HA -0.368 3.929 4.350 -0.089 0.000 0.451 8 E C 0.490 177.006 176.600 -0.140 0.000 1.404 8 E CA 0.821 57.151 56.400 -0.117 0.000 2.438 8 E CB 0.307 29.938 29.700 -0.115 0.000 1.038 8 E HN -0.009 8.293 8.360 -0.095 0.000 0.406 9 E N -0.401 119.726 120.200 -0.121 0.000 2.045 9 E HA -0.157 4.112 4.350 -0.134 0.000 0.190 9 E C 2.154 178.656 176.600 -0.164 0.000 0.968 9 E CA 2.143 58.465 56.400 -0.130 0.000 0.813 9 E CB -0.036 29.604 29.700 -0.100 0.000 0.780 9 E HN 0.060 8.361 8.360 -0.100 0.000 0.455 10 L N -0.029 121.103 121.223 -0.152 0.000 1.976 10 L HA -0.537 3.676 4.340 -0.212 0.000 0.223 10 L C 1.734 178.478 176.870 -0.211 0.000 1.081 10 L CA 3.937 58.669 54.840 -0.179 0.000 0.784 10 L CB -0.351 41.636 42.059 -0.121 0.000 0.896 10 L HN -0.087 8.071 8.230 -0.120 0.000 0.438 11 E N -1.752 118.294 120.200 -0.256 0.000 2.095 11 E HA -0.551 3.547 4.350 -0.420 0.000 0.212 11 E C 2.117 178.520 176.600 -0.329 0.000 1.044 11 E CA 4.262 60.393 56.400 -0.449 0.000 0.857 11 E CB -0.839 28.423 29.700 -0.730 0.000 0.764 11 E HN 0.475 8.696 8.360 -0.232 0.000 0.462 12 E N -2.397 117.636 120.200 -0.278 0.000 2.068 12 E HA -0.423 3.789 4.350 -0.229 0.000 0.207 12 E C 2.747 179.234 176.600 -0.189 0.000 1.032 12 E CA 3.141 59.408 56.400 -0.220 0.000 0.839 12 E CB -0.639 28.946 29.700 -0.192 0.000 0.758 12 E HN -0.615 7.524 8.360 -0.268 0.060 0.457 13 R N -1.063 119.309 120.500 -0.214 0.000 2.070 13 R HA -0.300 3.842 4.340 -0.331 0.000 0.233 13 R C 2.792 179.041 176.300 -0.086 0.000 1.137 13 R CA 3.149 59.095 56.100 -0.256 0.000 0.945 13 R CB -0.068 30.039 30.300 -0.321 0.000 0.845 13 R HN -0.538 7.539 8.270 -0.221 0.061 0.430 14 L N -0.786 120.421 121.223 -0.027 0.000 2.010 14 L HA -0.533 4.084 4.340 0.462 0.000 0.219 14 L C 2.164 179.288 176.870 0.423 0.000 1.077 14 L CA 3.549 58.563 54.840 0.290 0.000 0.773 14 L CB -0.290 41.951 42.059 0.302 0.000 0.892 14 L HN 0.405 8.435 8.230 -0.137 0.117 0.436 15 V N -1.362 118.730 119.914 0.296 0.000 2.261 15 V HA -0.668 3.879 4.120 0.711 0.000 0.246 15 V C 1.835 178.070 176.094 0.234 0.000 1.047 15 V CA 4.715 67.225 62.300 0.351 0.000 1.015 15 V CB -0.313 31.533 31.823 0.038 0.000 0.642 15 V HN 0.261 8.532 8.190 0.135 0.000 0.446 16 E N -0.953 119.274 120.200 0.046 0.000 2.233 16 E HA -0.443 3.886 4.350 -0.035 0.000 0.199 16 E C 2.494 179.150 176.600 0.095 0.000 1.004 16 E CA 3.058 59.418 56.400 -0.066 0.000 0.819 16 E CB -0.528 28.964 29.700 -0.346 0.000 0.738 16 E HN -0.077 8.206 8.360 -0.034 0.056 0.478 17 W N 0.791 122.146 121.300 0.092 0.000 2.501 17 W HA -0.148 4.895 4.660 0.637 0.000 0.309 17 W C 1.144 177.841 176.519 0.297 0.000 1.165 17 W CA 2.593 60.172 57.345 0.391 0.000 1.381 17 W CB 0.033 29.862 29.460 0.615 0.000 1.142 17 W HN -0.106 8.153 8.180 0.419 0.173 0.509 18 I N -0.341 120.312 120.570 0.137 0.000 2.502 18 I HA -0.609 3.283 4.170 -0.463 0.000 0.258 18 I C 2.221 178.400 176.117 0.105 0.000 1.172 18 I CA 4.093 65.343 61.300 -0.084 0.000 1.430 18 I CB -0.457 37.539 38.000 -0.006 0.000 1.086 18 I HN 0.022 8.430 8.210 0.330 0.000 0.440 19 V N 0.043 120.103 119.914 0.243 0.000 2.283 19 V HA -0.410 3.851 4.120 0.235 0.000 0.243 19 V C 2.203 178.406 176.094 0.182 0.000 1.039 19 V CA 4.371 66.800 62.300 0.215 0.000 1.016 19 V CB -0.031 31.895 31.823 0.172 0.000 0.650 19 V HN 0.320 8.605 8.190 0.283 0.074 0.449 20 V N -3.580 116.494 119.914 0.266 0.000 2.427 20 V HA -0.355 3.907 4.120 0.237 0.000 0.248 20 V C 1.297 177.505 176.094 0.190 0.000 1.051 20 V CA 3.155 65.632 62.300 0.296 0.000 1.048 20 V CB -0.472 31.667 31.823 0.526 0.000 0.666 20 V HN -0.789 7.546 8.190 0.348 0.064 0.456 21 Q N -0.769 119.092 119.800 0.101 0.000 1.917 21 Q HA -0.271 4.079 4.340 0.017 0.000 0.205 21 Q C 2.051 178.015 176.000 -0.060 0.000 0.988 21 Q CA 2.555 58.320 55.803 -0.064 0.000 0.851 21 Q CB 0.074 28.567 28.738 -0.408 0.000 0.916 21 Q HN 0.348 8.566 8.270 0.103 0.114 0.424 22 C N -3.551 115.690 119.300 -0.097 0.000 2.436 22 C HA -0.303 4.098 4.460 -0.099 0.000 0.277 22 C C 0.872 175.862 174.990 0.000 0.000 1.241 22 C CA 1.380 60.354 59.018 -0.074 0.000 1.721 22 C CB 0.419 28.096 27.740 -0.105 0.000 2.043 22 C HN -0.029 8.013 8.230 -0.138 0.105 0.472 23 G N -2.910 105.919 108.800 0.048 0.000 2.462 23 G HA2 -0.082 3.997 3.960 0.090 0.000 0.685 23 G HA3 -0.082 3.910 3.960 0.054 0.000 0.685 23 G C -2.788 172.161 174.900 0.082 0.000 1.295 23 G CA -0.622 44.520 45.100 0.070 0.000 0.941 23 G HN -0.383 7.848 8.290 0.068 0.100 0.554 24 P HA 0.192 4.659 4.420 0.078 0.000 0.238 24 P C -1.987 175.348 177.300 0.058 0.000 1.714 24 P CA 0.113 63.253 63.100 0.068 0.000 0.908 24 P CB -0.989 30.744 31.700 0.056 0.000 1.893 25 D N -0.771 119.668 120.400 0.065 0.000 2.680 25 D HA 0.035 4.702 4.640 0.044 0.000 0.295 25 D C 1.289 177.630 176.300 0.069 0.000 1.097 25 D CA 0.741 54.771 54.000 0.051 0.000 0.952 25 D CB 2.155 42.972 40.800 0.030 0.000 1.491 25 D HN 0.118 8.446 8.370 0.078 0.088 0.486 26 V N -3.002 116.966 119.914 0.091 0.000 2.626 26 V HA -0.078 4.089 4.120 0.078 0.000 0.252 26 V C 1.081 177.338 176.094 0.270 0.000 1.067 26 V CA 1.182 63.562 62.300 0.133 0.000 1.081 26 V CB 0.434 32.299 31.823 0.070 0.000 0.686 26 V HN -0.755 7.486 8.190 0.084 0.000 0.468 27 G N 0.370 109.309 108.800 0.231 0.000 2.527 27 G HA2 -0.435 3.577 3.960 0.086 0.000 0.227 27 G HA3 -0.435 3.605 3.960 0.134 0.000 0.227 27 G C -2.250 172.725 174.900 0.126 0.000 1.291 27 G CA -0.217 44.979 45.100 0.160 0.000 0.904 27 G HN -0.600 7.779 8.290 0.182 0.020 0.577 28 R N 0.212 120.613 120.500 -0.165 0.000 2.869 28 R HA 0.427 4.036 4.340 -1.218 0.000 0.263 28 R C -2.509 173.294 176.300 -0.830 0.000 1.066 28 R CA -2.924 52.751 56.100 -0.709 0.000 0.960 28 R CB 2.865 32.892 30.300 -0.455 0.000 1.221 28 R HN 0.099 8.304 8.270 -0.108 0.000 0.474 29 P HA 0.054 4.245 4.420 -0.381 0.000 0.282 29 P C -1.194 175.965 177.300 -0.234 0.000 1.262 29 P CA -0.491 62.316 63.100 -0.487 0.000 0.773 29 P CB 0.137 31.669 31.700 -0.280 0.000 0.879 30 D N 3.823 124.151 120.400 -0.120 0.000 2.414 30 D HA -0.074 4.511 4.640 -0.093 0.000 0.242 30 D C 0.141 176.405 176.300 -0.060 0.000 1.129 30 D CA 0.678 54.632 54.000 -0.076 0.000 0.885 30 D CB 0.816 41.595 40.800 -0.036 0.000 1.198 30 D HN 0.262 8.588 8.370 -0.074 0.000 0.437 31 R N 2.876 123.340 120.500 -0.060 0.000 2.893 31 R HA -0.108 4.197 4.340 -0.057 0.000 0.279 31 R C 0.353 176.633 176.300 -0.032 0.000 1.076 31 R CA 0.964 57.034 56.100 -0.050 0.000 1.203 31 R CB 0.191 30.462 30.300 -0.050 0.000 1.137 31 R HN -0.029 8.203 8.270 -0.064 0.000 0.541 32 G N -0.577 108.206 108.800 -0.028 0.000 2.870 32 G HA2 -0.352 3.596 3.960 -0.020 0.000 0.685 32 G HA3 -0.352 3.596 3.960 -0.020 0.000 0.685 32 G C -0.986 173.907 174.900 -0.012 0.000 1.556 32 G CA -0.481 44.607 45.100 -0.020 0.000 1.042 32 G HN 0.059 8.329 8.290 -0.033 0.000 0.592 33 R N -0.513 119.982 120.500 -0.009 0.000 3.541 33 R HA -0.493 3.844 4.340 -0.005 0.000 0.594 33 R C 0.781 177.086 176.300 0.009 0.000 0.241 33 R CA 1.341 57.438 56.100 -0.004 0.000 1.834 33 R CB 0.304 30.600 30.300 -0.007 0.000 0.914 33 R HN 0.030 8.293 8.270 -0.011 0.000 0.604 34 L N -1.698 119.534 121.223 0.015 0.000 1.952 34 L HA -0.455 3.917 4.340 0.053 0.000 0.231 34 L C 2.354 179.269 176.870 0.074 0.000 1.088 34 L CA 2.555 57.421 54.840 0.043 0.000 0.802 34 L CB -0.389 41.684 42.059 0.023 0.000 0.903 34 L HN 0.148 8.380 8.230 0.004 0.000 0.439 35 G N -4.608 104.228 108.800 0.060 0.000 3.548 35 G HA2 -0.412 3.575 3.960 0.046 0.000 0.224 35 G HA3 -0.412 3.730 3.960 0.044 -0.155 0.224 35 G C 0.892 175.888 174.900 0.160 0.000 1.351 35 G CA 1.452 46.594 45.100 0.070 0.000 0.905 35 G HN -0.113 8.200 8.290 0.037 0.000 0.561 36 F N 2.426 122.394 119.950 0.030 0.000 2.053 36 F HA -0.143 4.481 4.527 0.161 0.000 0.292 36 F C 0.643 176.534 175.800 0.151 0.000 1.125 36 F CA 3.064 61.130 58.000 0.109 0.000 1.193 36 F CB -0.018 39.015 39.000 0.054 0.000 0.996 36 F HN -0.190 8.205 8.300 0.285 0.077 0.470 37 Q N -0.151 119.631 119.800 -0.030 0.000 2.133 37 Q HA -0.369 3.737 4.340 -0.391 0.000 0.208 37 Q C 1.095 177.009 176.000 -0.144 0.000 0.991 37 Q CA 3.283 58.978 55.803 -0.180 0.000 0.867 37 Q CB -0.501 28.202 28.738 -0.057 0.000 0.911 37 Q HN 0.414 8.805 8.270 0.201 0.000 0.417 38 V N -4.614 115.276 119.914 -0.040 0.000 2.515 38 V HA -0.274 3.805 4.120 -0.068 0.000 0.250 38 V C 1.893 178.003 176.094 0.027 0.000 1.058 38 V CA 2.299 64.586 62.300 -0.021 0.000 1.064 38 V CB -0.279 31.546 31.823 0.004 0.000 0.675 38 V HN -0.252 7.943 8.190 0.010 0.001 0.461 39 W N 1.211 122.422 121.300 -0.148 0.000 2.338 39 W HA -0.276 4.329 4.660 -0.090 0.000 0.304 39 W C -0.022 176.379 176.519 -0.198 0.000 1.212 39 W CA 3.748 61.010 57.345 -0.138 0.000 1.264 39 W CB 0.230 29.640 29.460 -0.084 0.000 1.142 39 W HN -0.642 7.523 8.180 0.190 0.129 0.512 40 L N -5.134 115.923 121.223 -0.277 0.000 3.036 40 L HA 0.109 4.158 4.340 -0.485 0.000 0.237 40 L C -0.278 176.456 176.870 -0.228 0.000 1.319 40 L CA -0.601 54.002 54.840 -0.394 0.000 1.112 40 L CB -1.514 40.249 42.059 -0.492 0.000 1.480 40 L HN -0.267 7.719 8.230 -0.271 0.081 0.506 41 K N 0.498 120.812 120.400 -0.144 0.000 2.214 41 K HA -0.084 4.243 4.320 0.013 0.000 0.210 41 K C 0.867 177.494 176.600 0.046 0.000 1.036 41 K CA 1.271 57.545 56.287 -0.022 0.000 0.958 41 K CB 1.332 33.804 32.500 -0.048 0.000 0.973 41 K HN -0.315 7.706 8.250 -0.149 0.140 0.466 42 N N -1.030 117.664 118.700 -0.009 0.000 2.036 42 N HA -0.375 4.488 4.740 0.072 -0.079 0.199 42 N C 0.420 175.913 175.510 -0.029 0.000 1.036 42 N CA 3.017 56.067 53.050 0.000 0.000 0.870 42 N CB 0.244 38.699 38.487 -0.053 0.000 1.055 42 N HN -0.559 7.792 8.380 -0.048 0.000 0.436 43 G N -3.849 104.882 108.800 -0.114 0.000 2.339 43 G HA2 -0.369 3.485 3.960 -0.176 0.000 0.209 43 G HA3 -0.369 3.554 3.960 -0.062 0.000 0.209 43 G C 1.088 175.864 174.900 -0.205 0.000 1.015 43 G CA 0.448 45.465 45.100 -0.138 0.000 0.635 43 G HN -0.013 8.169 8.290 -0.180 0.000 0.499 44 V N 3.380 123.195 119.914 -0.165 0.000 2.277 44 V HA -0.516 3.524 4.120 -0.134 0.000 0.253 44 V C 1.464 177.409 176.094 -0.249 0.000 1.067 44 V CA 4.000 66.201 62.300 -0.166 0.000 1.047 44 V CB -0.546 31.203 31.823 -0.124 0.000 0.649 44 V HN -0.165 8.224 8.190 -0.125 -0.274 0.447 45 I N -2.332 118.035 120.570 -0.338 0.000 2.226 45 I HA -0.535 3.414 4.170 -0.369 0.000 0.245 45 I C 2.188 177.988 176.117 -0.528 0.000 1.100 45 I CA 3.646 64.671 61.300 -0.458 0.000 1.374 45 I CB -0.274 37.316 38.000 -0.683 0.000 1.057 45 I HN 0.011 8.028 8.210 -0.335 -0.007 0.413 46 L N -0.891 119.977 121.223 -0.592 0.000 1.994 46 L HA -0.515 3.251 4.340 -0.957 0.000 0.208 46 L C 2.211 178.626 176.870 -0.758 0.000 1.071 46 L CA 3.881 58.180 54.840 -0.902 0.000 0.745 46 L CB -0.421 40.995 42.059 -1.072 0.000 0.892 46 L HN -0.395 7.434 8.230 -0.511 0.095 0.431 47 S N -1.322 114.130 115.700 -0.413 0.000 2.400 47 S HA -0.399 4.028 4.470 -0.071 0.000 0.232 47 S C 2.022 176.513 174.600 -0.182 0.000 1.025 47 S CA 4.077 62.166 58.200 -0.184 0.000 0.993 47 S CB -0.511 62.627 63.200 -0.104 0.000 0.808 47 S HN 0.685 8.664 8.310 -0.344 0.124 0.478 48 K N 1.993 122.251 120.400 -0.238 0.000 2.097 48 K HA -0.277 3.961 4.320 -0.137 0.000 0.205 48 K C 1.997 178.466 176.600 -0.218 0.000 1.050 48 K CA 2.981 59.150 56.287 -0.196 0.000 0.938 48 K CB -0.077 32.303 32.500 -0.200 0.000 0.718 48 K HN -0.269 7.596 8.250 -0.288 0.212 0.442 49 L N 0.828 121.849 121.223 -0.337 0.000 1.932 49 L HA -0.353 3.746 4.340 -0.402 0.000 0.217 49 L C 1.704 178.438 176.870 -0.226 0.000 1.077 49 L CA 3.515 58.117 54.840 -0.396 0.000 0.765 49 L CB -0.453 41.248 42.059 -0.597 0.000 0.888 49 L HN -0.148 7.725 8.230 -0.425 0.102 0.433 50 V N -0.793 119.047 119.914 -0.123 0.000 2.277 50 V HA -0.614 3.521 4.120 0.026 0.000 0.253 50 V C 1.355 177.556 176.094 0.178 0.000 1.067 50 V CA 3.902 66.257 62.300 0.092 0.000 1.047 50 V CB -0.631 31.362 31.823 0.283 0.000 0.649 50 V HN -0.363 7.712 8.190 -0.191 0.000 0.447 51 N N -1.596 117.141 118.700 0.061 0.000 2.043 51 N HA -0.375 4.429 4.740 0.106 0.000 0.193 51 N C 2.226 177.788 175.510 0.087 0.000 1.037 51 N CA 3.104 56.194 53.050 0.067 0.000 0.851 51 N CB -0.108 38.366 38.487 -0.022 0.000 1.027 51 N HN -0.440 7.937 8.380 -0.019 -0.008 0.422 52 S N -0.049 115.651 115.700 0.000 0.000 2.400 52 S HA -0.400 4.073 4.470 0.005 0.000 0.234 52 S C 1.768 176.401 174.600 0.055 0.000 1.049 52 S CA 3.398 61.595 58.200 -0.005 0.000 1.039 52 S CB -0.171 62.979 63.200 -0.085 0.000 0.856 52 S HN 0.302 8.384 8.310 -0.060 0.192 0.465 53 L N 0.426 121.697 121.223 0.080 0.000 2.004 53 L HA -0.250 4.160 4.340 0.116 0.000 0.205 53 L C 1.110 178.075 176.870 0.157 0.000 1.089 53 L CA 1.464 56.377 54.840 0.121 0.000 0.756 53 L CB 0.043 42.163 42.059 0.102 0.000 0.900 53 L HN -0.916 7.233 8.230 0.060 0.117 0.440 54 Y N -2.742 117.623 120.300 0.109 0.000 3.053 54 Y HA -0.297 4.331 4.550 0.130 0.000 0.346 54 Y C -0.498 175.440 175.900 0.064 0.000 1.279 54 Y CA 1.197 59.357 58.100 0.099 0.000 1.513 54 Y CB -1.185 37.318 38.460 0.073 0.000 1.295 54 Y HN -0.631 7.892 8.280 0.405 0.000 0.642 55 P HA 0.069 4.553 4.420 0.105 0.000 0.289 55 P C -0.155 177.217 177.300 0.121 0.000 1.299 55 P CA -1.042 62.136 63.100 0.130 0.000 0.766 55 P CB 1.272 33.029 31.700 0.095 0.000 1.226 56 E N -1.813 118.433 120.200 0.077 0.000 2.158 56 E HA -0.181 4.202 4.350 0.055 0.000 0.191 56 E C 1.689 178.319 176.600 0.050 0.000 0.982 56 E CA 2.379 58.812 56.400 0.056 0.000 0.823 56 E CB -0.422 29.301 29.700 0.040 0.000 0.766 56 E HN 0.259 8.658 8.360 0.066 0.000 0.468 57 G N -0.944 107.889 108.800 0.055 0.000 3.474 57 G HA2 0.024 4.005 3.960 0.034 0.000 0.269 57 G HA3 0.024 4.010 3.960 0.042 0.000 0.269 57 G C -1.056 173.882 174.900 0.063 0.000 1.339 57 G CA 0.313 45.441 45.100 0.047 0.000 1.258 57 G HN 0.223 8.549 8.290 0.060 0.000 0.560 58 S N 0.050 115.796 115.700 0.076 0.000 4.736 58 S HA 0.062 4.576 4.470 0.074 0.000 0.170 58 S C -0.960 173.646 174.600 0.011 0.000 1.074 58 S CA 0.198 58.453 58.200 0.093 0.000 1.250 58 S CB 1.883 65.231 63.200 0.248 0.000 1.772 58 S HN -0.895 7.353 8.310 0.070 0.103 0.633 59 K N 0.854 121.253 120.400 -0.002 0.000 5.587 59 K HA -0.248 4.142 4.320 -0.110 -0.136 0.436 59 K C -1.668 174.815 176.600 -0.197 0.000 1.020 59 K CA 0.214 56.444 56.287 -0.095 0.000 1.212 59 K CB -1.225 31.249 32.500 -0.042 0.000 1.905 59 K HN -0.551 7.750 8.250 0.085 0.000 0.351 60 P HA -0.034 4.216 4.420 -0.283 0.000 0.214 60 P C -0.742 176.420 177.300 -0.231 0.000 1.162 60 P CA 1.102 63.958 63.100 -0.407 0.000 0.871 60 P CB 0.475 31.708 31.700 -0.778 0.000 0.783 61 V N -1.934 117.852 119.914 -0.214 0.000 3.134 61 V HA -0.007 4.054 4.120 -0.098 0.000 0.313 61 V C -0.308 175.732 176.094 -0.091 0.000 1.069 61 V CA -0.843 61.387 62.300 -0.116 0.000 1.048 61 V CB 1.344 33.121 31.823 -0.077 0.000 1.119 61 V HN -0.662 7.364 8.190 -0.273 0.000 0.461 62 K N 3.066 123.427 120.400 -0.065 0.000 2.559 62 K HA 0.217 4.505 4.320 -0.055 0.000 0.249 62 K C -1.466 175.105 176.600 -0.048 0.000 0.958 62 K CA -0.862 55.394 56.287 -0.053 0.000 0.901 62 K CB 0.952 33.426 32.500 -0.044 0.000 1.124 62 K HN -0.098 8.269 8.250 -0.056 -0.151 0.437 63 V N 6.389 126.273 119.914 -0.050 0.000 2.364 63 V HA 0.256 4.345 4.120 -0.051 0.000 0.272 63 V C -0.673 175.398 176.094 -0.039 0.000 1.036 63 V CA -3.329 58.941 62.300 -0.051 0.000 0.880 63 V CB 0.303 32.088 31.823 -0.063 0.000 0.991 63 V HN 0.223 8.382 8.190 -0.051 0.000 0.460 64 P HA 0.241 4.646 4.420 -0.024 0.000 0.279 64 P C -0.721 176.564 177.300 -0.025 0.000 1.282 64 P CA -0.980 62.104 63.100 -0.026 0.000 0.788 64 P CB 1.078 32.765 31.700 -0.022 0.000 1.139 65 E N -1.339 118.849 120.200 -0.019 0.000 2.015 65 E HA -0.248 4.091 4.350 -0.018 0.000 0.191 65 E C -0.283 176.308 176.600 -0.016 0.000 0.991 65 E CA 1.871 58.261 56.400 -0.016 0.000 0.802 65 E CB 0.236 29.930 29.700 -0.011 0.000 0.759 65 E HN 0.304 8.654 8.360 -0.016 0.000 0.447 66 N N -0.740 117.952 118.700 -0.013 0.000 2.443 66 N HA 0.209 4.942 4.740 -0.012 0.000 0.295 66 N C -2.616 172.886 175.510 -0.014 0.000 1.076 66 N CA -2.439 50.604 53.050 -0.011 0.000 0.919 66 N CB -0.019 38.465 38.487 -0.006 0.000 1.176 66 N HN -0.517 7.856 8.380 -0.012 0.000 0.487 67 P HA 0.285 4.691 4.420 -0.023 0.000 0.275 67 P C -1.929 175.368 177.300 -0.005 0.000 1.228 67 P CA -1.242 61.847 63.100 -0.017 0.000 0.786 67 P CB -0.443 31.243 31.700 -0.022 0.000 0.927 68 P HA 0.160 4.588 4.420 0.013 0.000 0.293 68 P C -1.184 176.130 177.300 0.024 0.000 1.298 68 P CA -0.592 62.515 63.100 0.013 0.000 0.757 68 P CB 0.998 32.707 31.700 0.015 0.000 1.262 69 S N -3.895 111.828 115.700 0.038 0.000 3.330 69 S HA 0.099 4.597 4.470 0.047 0.000 0.259 69 S C -0.039 174.605 174.600 0.073 0.000 1.095 69 S CA 0.581 58.810 58.200 0.049 0.000 0.841 69 S CB 0.527 63.749 63.200 0.037 0.000 0.890 69 S HN -0.123 8.211 8.310 0.041 0.000 0.446 70 M N 1.899 121.545 119.600 0.076 0.000 2.214 70 M HA -0.196 4.346 4.480 0.103 0.000 0.306 70 M C 1.203 177.567 176.300 0.107 0.000 0.998 70 M CA 1.209 56.573 55.300 0.106 0.000 1.071 70 M CB 0.714 33.393 32.600 0.132 0.000 1.466 70 M HN -0.341 7.988 8.290 0.064 0.000 0.433 71 V N 2.644 122.612 119.914 0.090 0.000 2.239 71 V HA -0.305 3.889 4.120 0.123 0.000 0.242 71 V C 2.510 178.520 176.094 -0.140 0.000 1.038 71 V CA 3.760 66.050 62.300 -0.016 0.000 1.002 71 V CB -0.609 31.147 31.823 -0.111 0.000 0.641 71 V HN 0.505 8.758 8.190 0.105 0.000 0.449 72 F N -1.540 118.376 119.950 -0.057 0.000 2.111 72 F HA -0.509 3.957 4.527 -0.103 0.000 0.300 72 F C 2.136 177.885 175.800 -0.085 0.000 1.088 72 F CA 4.403 62.357 58.000 -0.077 0.000 1.243 72 F CB -1.037 37.938 39.000 -0.041 0.000 0.996 72 F HN 0.155 8.384 8.300 -0.119 0.000 0.483 73 K N -1.474 119.007 120.400 0.135 0.000 1.967 73 K HA -0.334 4.019 4.320 0.054 0.000 0.212 73 K C 2.324 178.921 176.600 -0.006 0.000 1.044 73 K CA 3.378 59.698 56.287 0.056 0.000 0.942 73 K CB -0.771 31.762 32.500 0.056 0.000 0.726 73 K HN -0.441 7.914 8.250 0.179 0.002 0.440 74 Q N -0.865 118.927 119.800 -0.012 0.000 2.082 74 Q HA -0.380 3.960 4.340 0.000 0.000 0.211 74 Q C 3.074 178.984 176.000 -0.150 0.000 1.002 74 Q CA 3.128 58.914 55.803 -0.028 0.000 0.868 74 Q CB -0.369 28.433 28.738 0.105 0.000 0.931 74 Q HN -0.239 8.046 8.270 0.024 0.000 0.414 75 M N -1.766 117.624 119.600 -0.350 0.000 2.082 75 M HA -0.499 3.661 4.480 -0.532 0.000 0.258 75 M C 2.365 178.570 176.300 -0.158 0.000 1.069 75 M CA 4.488 59.541 55.300 -0.411 0.000 1.102 75 M CB -0.189 32.123 32.600 -0.480 0.000 1.336 75 M HN 0.728 8.672 8.290 -0.379 0.119 0.404 76 E N -1.300 118.849 120.200 -0.086 0.000 2.051 76 E HA -0.438 3.893 4.350 -0.032 0.000 0.192 76 E C 2.262 178.850 176.600 -0.020 0.000 0.991 76 E CA 3.449 59.830 56.400 -0.032 0.000 0.799 76 E CB -0.274 29.426 29.700 -0.000 0.000 0.748 76 E HN -0.027 8.104 8.360 -0.074 0.184 0.449 77 Q N 0.113 119.901 119.800 -0.021 0.000 2.156 77 Q HA -0.418 3.916 4.340 -0.011 0.000 0.211 77 Q C 2.674 178.689 176.000 0.025 0.000 0.995 77 Q CA 3.358 59.156 55.803 -0.010 0.000 0.877 77 Q CB -0.414 28.311 28.738 -0.021 0.000 0.920 77 Q HN 0.569 8.703 8.270 -0.028 0.120 0.416 78 V N -0.669 119.268 119.914 0.038 0.000 2.270 78 V HA -0.515 3.724 4.120 0.198 0.000 0.245 78 V C 1.939 178.107 176.094 0.124 0.000 1.043 78 V CA 4.155 66.538 62.300 0.139 0.000 1.014 78 V CB -0.319 31.594 31.823 0.150 0.000 0.645 78 V HN -0.452 7.737 8.190 -0.001 0.000 0.447 79 A N 0.476 123.313 122.820 0.028 0.000 1.915 79 A HA -0.470 3.815 4.320 -0.058 0.000 0.220 79 A C 2.128 179.691 177.584 -0.034 0.000 1.198 79 A CA 3.256 55.277 52.037 -0.027 0.000 0.647 79 A CB -0.799 18.181 19.000 -0.034 0.000 0.825 79 A HN -0.140 7.964 8.150 0.005 0.049 0.456 80 Q N -1.952 117.847 119.800 -0.001 0.000 2.112 80 Q HA -0.389 3.931 4.340 -0.034 0.000 0.206 80 Q C 2.607 178.614 176.000 0.013 0.000 0.987 80 Q CA 2.870 58.669 55.803 -0.008 0.000 0.858 80 Q CB -0.082 28.653 28.738 -0.005 0.000 0.905 80 Q HN 0.296 8.575 8.270 0.008 -0.004 0.420 81 F N 0.978 120.877 119.950 -0.084 0.000 2.187 81 F HA -0.210 4.262 4.527 -0.092 0.000 0.295 81 F C 0.782 176.531 175.800 -0.084 0.000 1.091 81 F CA 2.256 60.205 58.000 -0.085 0.000 1.308 81 F CB -0.065 38.886 39.000 -0.081 0.000 1.030 81 F HN -0.001 8.308 8.300 0.208 0.116 0.487 82 L N 1.462 122.358 121.223 -0.545 0.000 1.971 82 L HA -0.589 3.062 4.340 -1.149 0.000 0.215 82 L C 2.263 178.863 176.870 -0.450 0.000 1.072 82 L CA 3.537 57.960 54.840 -0.694 0.000 0.758 82 L CB -0.540 41.257 42.059 -0.437 0.000 0.889 82 L HN 0.716 8.676 8.230 -0.155 0.177 0.433 83 K N -2.010 118.237 120.400 -0.254 0.000 2.063 83 K HA -0.403 3.826 4.320 -0.152 0.000 0.208 83 K C 2.217 178.742 176.600 -0.124 0.000 1.048 83 K CA 3.397 59.589 56.287 -0.157 0.000 0.928 83 K CB -0.259 32.181 32.500 -0.100 0.000 0.713 83 K HN 0.343 8.368 8.250 -0.201 0.104 0.442 84 A N -1.325 121.417 122.820 -0.130 0.000 1.902 84 A HA -0.271 4.052 4.320 0.005 0.000 0.217 84 A C 1.634 179.234 177.584 0.027 0.000 1.181 84 A CA 2.855 54.872 52.037 -0.034 0.000 0.623 84 A CB -0.764 18.210 19.000 -0.044 0.000 0.818 84 A HN -0.615 7.364 8.150 -0.154 0.079 0.443 85 A N -1.266 121.429 122.820 -0.208 0.000 1.859 85 A HA -0.401 3.870 4.320 -0.082 0.000 0.217 85 A C 2.050 179.622 177.584 -0.019 0.000 1.198 85 A CA 3.054 54.971 52.037 -0.200 0.000 0.629 85 A CB -1.200 17.460 19.000 -0.567 0.000 0.830 85 A HN 0.660 8.334 8.150 -0.442 0.211 0.446 86 E N -1.369 118.779 120.200 -0.087 0.000 2.086 86 E HA -0.454 4.008 4.350 -0.023 -0.126 0.205 86 E C 2.574 179.204 176.600 0.051 0.000 1.027 86 E CA 3.119 59.503 56.400 -0.026 0.000 0.830 86 E CB -0.140 29.524 29.700 -0.060 0.000 0.751 86 E HN -0.529 7.721 8.360 -0.183 0.000 0.456 87 D N -0.900 119.547 120.400 0.079 0.000 2.154 87 D HA -0.328 4.357 4.640 0.075 0.000 0.190 87 D C 2.362 178.750 176.300 0.146 0.000 1.003 87 D CA 3.054 57.129 54.000 0.126 0.000 0.849 87 D CB -0.310 40.619 40.800 0.216 0.000 0.942 87 D HN -0.539 7.863 8.370 0.053 0.000 0.446 88 Y N -1.625 118.699 120.300 0.040 0.000 2.132 88 Y HA -0.459 4.032 4.550 -0.098 0.000 0.280 88 Y C 0.413 176.296 175.900 -0.028 0.000 1.193 88 Y CA 2.608 60.692 58.100 -0.027 0.000 1.157 88 Y CB 0.516 38.977 38.460 0.002 0.000 0.966 88 Y HN -0.649 7.784 8.280 0.368 0.068 0.511 89 G N -6.850 102.009 108.800 0.099 0.000 3.246 89 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.218 89 G HA3 -0.257 3.686 3.960 -0.029 0.000 0.218 89 G C -0.962 173.971 174.900 0.054 0.000 0.978 89 G CA -0.780 44.334 45.100 0.022 0.000 0.825 89 G HN -0.454 7.801 8.290 0.151 0.126 0.546 90 V N 1.624 121.598 119.914 0.101 0.000 3.098 90 V HA -0.340 3.828 4.120 0.081 0.000 0.298 90 V C 0.797 176.906 176.094 0.024 0.000 1.200 90 V CA 3.292 65.632 62.300 0.066 0.000 1.321 90 V CB 0.315 32.163 31.823 0.042 0.000 0.947 90 V HN -0.747 7.545 8.190 0.171 0.000 0.513 91 I N 0.846 121.430 120.570 0.022 0.000 3.674 91 I HA 0.181 4.354 4.170 0.005 0.000 0.287 91 I C -0.674 175.438 176.117 -0.008 0.000 1.270 91 I CA -1.060 60.246 61.300 0.010 0.000 0.949 91 I CB 1.420 39.432 38.000 0.020 0.000 1.474 91 I HN -0.176 8.469 8.210 0.036 -0.414 0.636 92 K N -2.813 117.584 120.400 -0.005 0.000 2.358 92 K HA 0.157 4.456 4.320 -0.035 0.000 0.197 92 K C 0.023 176.626 176.600 0.005 0.000 1.025 92 K CA 0.719 56.997 56.287 -0.014 0.000 1.104 92 K CB 0.319 32.811 32.500 -0.015 0.000 0.855 92 K HN 0.129 8.380 8.250 0.002 0.000 0.531 93 T N -2.454 112.111 114.554 0.020 0.000 3.040 93 T HA -0.019 4.352 4.350 0.036 0.000 0.250 93 T C -0.749 173.985 174.700 0.056 0.000 1.058 93 T CA 0.234 62.355 62.100 0.036 0.000 0.988 93 T CB 0.246 69.135 68.868 0.035 0.000 0.993 93 T HN -0.376 7.818 8.240 0.020 0.058 0.519 94 D N -3.543 116.889 120.400 0.054 0.000 2.474 94 D HA 0.035 4.740 4.640 0.108 0.000 0.213 94 D C -0.807 175.543 176.300 0.083 0.000 1.120 94 D CA -0.197 53.855 54.000 0.088 0.000 0.836 94 D CB -0.114 40.743 40.800 0.095 0.000 1.019 94 D HN -0.178 8.169 8.370 0.033 0.043 0.507 95 M N -1.144 118.460 119.600 0.007 0.000 2.249 95 M HA 0.507 4.883 4.480 -0.173 0.000 0.351 95 M C -0.062 176.218 176.300 -0.034 0.000 1.180 95 M CA -0.328 54.904 55.300 -0.114 0.000 1.127 95 M CB 1.088 33.578 32.600 -0.183 0.000 1.546 95 M HN -0.841 7.449 8.290 0.001 0.000 0.461 96 F N 1.346 121.315 119.950 0.032 0.000 2.535 96 F HA 0.348 4.898 4.527 0.039 0.000 0.367 96 F C -1.224 174.592 175.800 0.026 0.000 1.096 96 F CA -2.585 55.439 58.000 0.040 0.000 1.088 96 F CB 1.226 40.265 39.000 0.065 0.000 1.387 96 F HN -0.415 7.394 8.300 -0.819 0.000 0.494 97 Q N 0.052 120.131 119.800 0.465 0.000 2.256 97 Q HA 0.278 4.702 4.340 0.140 0.000 0.257 97 Q C 0.974 177.232 176.000 0.430 0.000 0.936 97 Q CA -0.941 55.035 55.803 0.289 0.000 0.903 97 Q CB 2.588 31.423 28.738 0.162 0.000 1.263 97 Q HN 0.704 9.776 8.270 0.466 -0.522 0.440 98 T N 6.046 120.758 114.554 0.263 0.000 2.684 98 T HA -0.495 4.096 4.350 0.401 0.000 0.267 98 T C 1.213 176.050 174.700 0.227 0.000 1.032 98 T CA 5.118 67.366 62.100 0.247 0.000 1.155 98 T CB -0.427 68.477 68.868 0.059 0.000 0.857 98 T HN 0.626 8.946 8.240 0.134 0.000 0.457 99 V N 0.367 120.385 119.914 0.173 0.000 2.270 99 V HA -0.437 3.834 4.120 0.251 0.000 0.245 99 V C 0.852 177.018 176.094 0.121 0.000 1.043 99 V CA 4.432 66.834 62.300 0.169 0.000 1.014 99 V CB -0.284 31.608 31.823 0.115 0.000 0.645 99 V HN -0.097 8.173 8.190 0.141 0.005 0.447 100 D N -2.250 118.216 120.400 0.110 0.000 2.244 100 D HA -0.297 4.471 4.640 0.026 -0.112 0.197 100 D C 2.273 178.501 176.300 -0.120 0.000 1.006 100 D CA 3.545 57.558 54.000 0.023 0.000 0.888 100 D CB -0.772 40.074 40.800 0.076 0.000 0.912 100 D HN -0.314 8.084 8.370 0.158 0.067 0.452 101 L N -0.606 120.535 121.223 -0.137 0.000 2.276 101 L HA 0.013 4.162 4.340 -0.318 0.000 0.194 101 L C 1.875 178.732 176.870 -0.023 0.000 1.099 101 L CA 1.859 56.563 54.840 -0.227 0.000 0.800 101 L CB 0.353 42.188 42.059 -0.373 0.000 0.994 101 L HN -0.844 7.255 8.230 0.028 0.147 0.475 102 Y N 0.637 120.903 120.300 -0.057 0.000 2.040 102 Y HA -0.438 4.081 4.550 -0.052 0.000 0.275 102 Y C 0.996 176.867 175.900 -0.049 0.000 1.171 102 Y CA 3.657 61.731 58.100 -0.043 0.000 1.123 102 Y CB 0.259 38.709 38.460 -0.018 0.000 0.963 102 Y HN 0.752 9.070 8.280 0.258 0.117 0.493 103 E N -4.649 115.565 120.200 0.023 0.000 2.437 103 E HA 0.065 4.310 4.350 -0.174 0.000 0.195 103 E C -0.421 176.152 176.600 -0.046 0.000 1.029 103 E CA -0.945 55.416 56.400 -0.064 0.000 0.948 103 E CB 0.066 29.767 29.700 0.002 0.000 1.082 103 E HN -0.094 8.229 8.360 0.153 0.128 0.456 104 G N -0.010 108.757 108.800 -0.055 0.000 2.420 104 G HA2 -0.418 3.639 3.960 -0.084 0.000 0.305 104 G HA3 -0.418 3.630 3.960 -0.051 -0.119 0.305 104 G C 0.282 175.165 174.900 -0.028 0.000 0.971 104 G CA 1.204 46.270 45.100 -0.056 0.000 0.843 104 G HN 0.273 8.291 8.290 -0.062 0.235 0.512 105 K N -1.966 118.428 120.400 -0.010 0.000 2.127 105 K HA -0.281 4.043 4.320 0.007 0.000 0.208 105 K C -0.257 176.349 176.600 0.009 0.000 1.047 105 K CA 2.007 58.299 56.287 0.009 0.000 0.927 105 K CB 0.252 32.772 32.500 0.032 0.000 0.716 105 K HN -0.579 7.638 8.250 -0.000 0.033 0.450 106 D N -3.414 116.983 120.400 -0.004 0.000 2.613 106 D HA 0.166 4.814 4.640 0.014 0.000 0.230 106 D C -0.661 175.623 176.300 -0.027 0.000 1.365 106 D CA -0.030 53.973 54.000 0.005 0.000 0.976 106 D CB 2.264 43.086 40.800 0.037 0.000 1.415 106 D HN -0.442 7.768 8.370 -0.029 0.143 0.589 107 M N 3.510 123.110 119.600 0.000 0.000 2.394 107 M HA -0.005 4.453 4.480 -0.037 0.000 0.266 107 M C 1.761 178.094 176.300 0.055 0.000 1.098 107 M CA 1.325 56.637 55.300 0.019 0.000 1.149 107 M CB -0.207 32.432 32.600 0.066 0.000 1.369 107 M HN 0.476 8.776 8.290 0.015 0.000 0.450 108 A N -1.009 121.845 122.820 0.056 0.000 1.978 108 A HA -0.276 4.285 4.320 0.077 -0.195 0.220 108 A C 1.523 179.169 177.584 0.103 0.000 1.170 108 A CA 2.954 55.035 52.037 0.074 0.000 0.636 108 A CB -0.834 18.202 19.000 0.060 0.000 0.810 108 A HN 0.364 8.540 8.150 0.044 0.000 0.448 109 A N -2.731 120.149 122.820 0.100 0.000 1.855 109 A HA -0.324 4.107 4.320 0.185 0.000 0.213 109 A C 1.421 179.140 177.584 0.225 0.000 1.195 109 A CA 2.024 54.165 52.037 0.174 0.000 0.610 109 A CB -0.642 18.477 19.000 0.198 0.000 0.837 109 A HN -0.304 7.868 8.150 0.066 0.017 0.444 110 V N -1.117 118.785 119.914 -0.019 0.000 2.511 110 V HA -0.667 3.053 4.120 -0.667 0.000 0.257 110 V C 2.218 178.450 176.094 0.230 0.000 1.088 110 V CA 4.189 66.373 62.300 -0.193 0.000 1.098 110 V CB -0.277 31.340 31.823 -0.343 0.000 0.674 110 V HN -0.683 7.439 8.190 -0.112 0.000 0.470 111 Q N -1.801 118.142 119.800 0.238 0.000 2.061 111 Q HA -0.248 4.298 4.340 0.344 0.000 0.195 111 Q C 2.050 178.231 176.000 0.301 0.000 0.967 111 Q CA 3.056 59.028 55.803 0.281 0.000 0.829 111 Q CB -0.249 28.608 28.738 0.199 0.000 0.900 111 Q HN -0.474 7.773 8.270 0.178 0.129 0.450 112 R N 0.200 120.852 120.500 0.253 0.000 2.153 112 R HA -0.418 4.046 4.340 0.206 0.000 0.252 112 R C 2.703 179.163 176.300 0.266 0.000 1.158 112 R CA 3.644 59.882 56.100 0.231 0.000 0.975 112 R CB -0.160 30.255 30.300 0.191 0.000 0.871 112 R HN -0.549 7.798 8.270 0.218 0.054 0.450 113 T N 1.582 116.344 114.554 0.346 0.000 2.612 113 T HA -0.350 4.205 4.350 0.191 -0.090 0.259 113 T C 1.829 176.737 174.700 0.347 0.000 1.065 113 T CA 4.752 67.040 62.100 0.314 0.000 1.167 113 T CB 0.023 69.154 68.868 0.437 0.000 0.863 113 T HN -0.225 8.258 8.240 0.427 0.012 0.407 114 L N 1.009 122.513 121.223 0.467 0.000 2.013 114 L HA -0.504 4.151 4.340 0.526 0.000 0.212 114 L C 2.183 179.408 176.870 0.591 0.000 1.073 114 L CA 3.221 58.395 54.840 0.556 0.000 0.753 114 L CB -0.435 41.999 42.059 0.624 0.000 0.890 114 L HN -0.748 7.789 8.230 0.511 0.000 0.432 115 M N -3.305 116.629 119.600 0.557 0.000 2.192 115 M HA -0.617 4.404 4.480 0.902 0.000 0.259 115 M C 2.219 178.741 176.300 0.370 0.000 1.071 115 M CA 3.556 59.190 55.300 0.557 0.000 1.082 115 M CB -0.491 32.318 32.600 0.348 0.000 1.373 115 M HN 0.720 9.176 8.290 0.468 0.115 0.408 116 A N -0.985 121.996 122.820 0.269 0.000 1.855 116 A HA -0.171 4.245 4.320 0.159 0.000 0.213 116 A C 1.487 179.163 177.584 0.153 0.000 1.195 116 A CA 2.640 54.785 52.037 0.180 0.000 0.610 116 A CB -0.672 18.420 19.000 0.153 0.000 0.837 116 A HN -0.006 8.172 8.150 0.285 0.144 0.444 117 L N -0.129 121.204 121.223 0.184 0.000 1.957 117 L HA -0.447 3.999 4.340 0.176 0.000 0.228 117 L C 2.059 178.954 176.870 0.042 0.000 1.086 117 L CA 3.539 58.471 54.840 0.154 0.000 0.796 117 L CB -0.794 41.393 42.059 0.214 0.000 0.900 117 L HN -0.316 8.049 8.230 0.226 0.000 0.439 118 G N -3.993 104.645 108.800 -0.269 0.000 2.631 118 G HA2 -0.591 2.558 3.960 -1.351 0.000 0.219 118 G HA3 -0.591 1.577 3.960 -2.986 0.000 0.219 118 G C 1.312 175.817 174.900 -0.658 0.000 1.214 118 G CA 2.507 46.840 45.100 -1.278 0.000 0.785 118 G HN -0.088 8.195 8.290 -0.013 0.000 0.596 119 S N 2.152 117.568 115.700 -0.472 0.000 2.372 119 S HA -0.492 3.906 4.470 -0.120 0.000 0.227 119 S C 2.112 176.693 174.600 -0.031 0.000 1.044 119 S CA 3.773 61.904 58.200 -0.115 0.000 1.050 119 S CB -0.048 63.183 63.200 0.053 0.000 0.901 119 S HN -0.781 7.257 8.310 -0.454 0.000 0.447 120 L N -0.077 121.182 121.223 0.059 0.000 2.043 120 L HA -0.425 3.941 4.340 0.042 0.000 0.212 120 L C 1.715 178.670 176.870 0.141 0.000 1.075 120 L CA 3.228 58.144 54.840 0.128 0.000 0.752 120 L CB -0.202 42.029 42.059 0.288 0.000 0.891 120 L HN 0.626 8.711 8.230 0.072 0.188 0.432 121 A N -1.264 121.732 122.820 0.292 0.000 1.929 121 A HA -0.213 4.293 4.320 0.310 0.000 0.216 121 A C 2.163 179.817 177.584 0.116 0.000 1.176 121 A CA 2.797 55.021 52.037 0.311 0.000 0.628 121 A CB -0.409 18.839 19.000 0.413 0.000 0.816 121 A HN 0.333 8.439 8.150 0.257 0.198 0.444 122 V N -1.789 118.107 119.914 -0.029 0.000 2.490 122 V HA -0.406 3.550 4.120 -0.273 0.000 0.250 122 V C 2.084 178.118 176.094 -0.100 0.000 1.061 122 V CA 3.502 65.699 62.300 -0.171 0.000 1.064 122 V CB -0.848 30.839 31.823 -0.227 0.000 0.670 122 V HN 0.604 8.543 8.190 -0.066 0.212 0.461 123 T N 0.863 115.383 114.554 -0.056 0.000 2.770 123 T HA -0.249 4.067 4.350 -0.055 0.000 0.263 123 T C 1.417 176.081 174.700 -0.059 0.000 1.039 123 T CA 2.681 64.749 62.100 -0.053 0.000 1.142 123 T CB 0.139 68.982 68.868 -0.042 0.000 0.868 123 T HN 0.193 8.203 8.240 -0.035 0.208 0.435 124 K N -0.291 120.073 120.400 -0.059 0.000 1.979 124 K HA -0.123 4.152 4.320 -0.075 0.000 0.213 124 K C 0.224 176.800 176.600 -0.040 0.000 1.036 124 K CA 1.077 57.324 56.287 -0.068 0.000 0.954 124 K CB 0.776 33.208 32.500 -0.113 0.000 0.743 124 K HN -0.412 7.809 8.250 -0.049 0.000 0.443 125 N N -2.227 116.472 118.700 -0.003 0.000 2.438 125 N HA -0.229 4.549 4.740 0.063 0.000 0.295 125 N C -1.628 173.880 175.510 -0.004 0.000 1.416 125 N CA 1.108 54.161 53.050 0.006 0.000 0.646 125 N CB -0.287 38.168 38.487 -0.053 0.000 0.955 125 N HN 0.014 8.415 8.380 0.034 0.000 0.502 126 D N 2.222 122.632 120.400 0.018 0.000 2.783 126 D HA 0.084 4.722 4.640 -0.003 0.000 0.306 126 D C -0.525 175.790 176.300 0.024 0.000 1.633 126 D CA 0.016 54.020 54.000 0.006 0.000 0.796 126 D CB 0.164 40.958 40.800 -0.009 0.000 1.230 126 D HN -0.026 8.372 8.370 0.047 0.000 0.441 127 G N -1.035 107.793 108.800 0.046 0.000 2.919 127 G HA2 -0.239 3.756 3.960 0.058 0.000 0.225 127 G HA3 -0.239 3.747 3.960 0.043 0.000 0.225 127 G C -1.203 173.747 174.900 0.083 0.000 1.117 127 G CA -0.102 45.032 45.100 0.057 0.000 1.033 127 G HN 0.170 8.493 8.290 0.054 0.000 0.532 128 N N -2.751 116.024 118.700 0.124 0.000 2.271 128 N HA 0.073 4.883 4.740 0.116 0.000 0.267 128 N C -1.316 174.313 175.510 0.198 0.000 0.987 128 N CA 0.223 53.361 53.050 0.148 0.000 0.824 128 N CB 2.197 40.785 38.487 0.168 0.000 1.775 128 N HN -0.114 8.353 8.380 0.144 0.000 0.728 129 Y N 2.647 123.025 120.300 0.130 0.000 2.480 129 Y HA -0.187 4.587 4.550 0.374 0.000 0.341 129 Y C -0.296 175.668 175.900 0.106 0.000 1.031 129 Y CA 1.313 59.515 58.100 0.170 0.000 1.295 129 Y CB 0.104 38.562 38.460 -0.003 0.000 1.162 129 Y HN -0.183 8.293 8.280 0.327 0.000 0.523 130 R N 6.891 127.617 120.500 0.377 0.000 2.978 130 R HA 0.110 4.566 4.340 0.194 0.000 0.298 130 R C -1.336 175.154 176.300 0.316 0.000 1.296 130 R CA -0.325 55.940 56.100 0.275 0.000 1.181 130 R CB -0.463 29.968 30.300 0.218 0.000 1.348 130 R HN 0.605 9.098 8.270 0.372 0.000 0.585 131 G N -0.224 108.710 108.800 0.223 0.000 3.341 131 G HA2 0.109 4.073 3.960 0.006 0.000 0.186 131 G HA3 0.109 3.621 3.960 -0.747 0.000 0.186 131 G C -2.319 172.027 174.900 -0.924 0.000 1.430 131 G CA 0.142 45.022 45.100 -0.366 0.000 0.961 131 G HN -0.410 7.982 8.290 0.317 0.088 0.767 132 D N -1.401 117.835 120.400 -1.939 0.000 2.753 132 D HA 0.442 4.579 4.640 -0.838 0.000 0.224 132 D C -1.629 173.871 176.300 -1.333 0.000 1.213 132 D CA -2.341 50.815 54.000 -1.406 0.000 0.833 132 D CB 3.092 43.120 40.800 -1.287 0.000 1.607 132 D HN -0.312 6.268 8.370 -2.983 0.000 0.463 133 P HA -0.047 3.878 4.420 -0.824 0.000 0.227 133 P C -1.159 175.944 177.300 -0.328 0.000 1.161 133 P CA 1.202 63.935 63.100 -0.611 0.000 0.788 133 P CB 0.755 32.219 31.700 -0.392 0.000 0.822 134 N N -2.629 115.914 118.700 -0.262 0.000 2.843 134 N HA -0.066 4.659 4.740 -0.025 0.000 0.284 134 N C -0.523 175.097 175.510 0.184 0.000 1.274 134 N CA 0.263 53.289 53.050 -0.041 0.000 1.045 134 N CB -1.082 37.392 38.487 -0.021 0.000 1.370 134 N HN 0.299 8.434 8.380 -0.364 0.027 0.525 135 W N -1.592 119.680 121.300 -0.047 0.000 3.127 135 W HA 0.180 4.830 4.660 -0.016 0.000 0.248 135 W C 0.640 177.168 176.519 0.015 0.000 1.058 135 W CA 1.099 58.449 57.345 0.008 0.000 1.783 135 W CB 0.490 29.992 29.460 0.069 0.000 1.030 135 W HN -0.553 7.597 8.180 0.113 0.097 0.653 136 F N -2.136 117.886 119.950 0.121 0.000 2.220 136 F HA -0.076 4.508 4.527 0.095 0.000 0.290 136 F C 0.823 176.647 175.800 0.040 0.000 1.080 136 F CA 1.604 59.646 58.000 0.070 0.000 1.318 136 F CB 0.720 39.739 39.000 0.032 0.000 1.063 136 F HN -0.751 7.893 8.300 0.573 0.000 0.498 137 M N -1.086 118.638 119.600 0.206 0.000 2.226 137 M HA -0.322 4.223 4.480 0.109 0.000 0.352 137 M C -0.496 175.850 176.300 0.077 0.000 1.226 137 M CA 1.858 57.220 55.300 0.104 0.000 0.943 137 M CB 0.524 33.149 32.600 0.042 0.000 1.805 137 M HN -0.584 7.822 8.290 0.194 0.000 0.465 138 K N 2.705 123.140 120.400 0.059 0.000 3.152 138 K HA 0.140 4.480 4.320 0.034 0.000 0.247 138 K C -1.062 175.556 176.600 0.031 0.000 2.313 138 K CA 0.076 56.387 56.287 0.040 0.000 1.484 138 K CB 1.371 33.891 32.500 0.034 0.000 2.590 138 K HN 0.353 8.639 8.250 0.060 0.000 0.508 139 S N -2.170 113.552 115.700 0.036 0.000 2.550 139 S HA 0.253 4.739 4.470 0.026 0.000 0.274 139 S C -1.044 173.578 174.600 0.036 0.000 1.110 139 S CA 0.077 58.295 58.200 0.030 0.000 1.013 139 S CB 0.819 64.033 63.200 0.022 0.000 1.152 139 S HN -0.127 8.210 8.310 0.046 0.000 0.450 140 G N 3.307 112.127 108.800 0.035 0.000 2.435 140 G HA2 0.376 4.357 3.960 0.035 0.000 0.296 140 G HA3 0.376 4.365 3.960 0.049 0.000 0.296 140 G C -3.065 171.854 174.900 0.031 0.000 1.240 140 G CA -0.551 44.572 45.100 0.038 0.000 0.872 140 G HN 0.268 8.576 8.290 0.030 0.000 0.480 141 P HA 0.259 4.692 4.420 0.021 0.000 0.277 141 P C -1.451 175.863 177.300 0.022 0.000 1.240 141 P CA -0.511 62.605 63.100 0.026 0.000 0.798 141 P CB 1.422 33.139 31.700 0.027 0.000 0.979 142 S N 2.074 117.782 115.700 0.014 0.000 2.530 142 S HA 0.100 4.576 4.470 0.009 0.000 0.322 142 S C -0.270 174.331 174.600 0.002 0.000 1.085 142 S CA -0.505 57.699 58.200 0.007 0.000 1.096 142 S CB 0.745 63.946 63.200 0.002 0.000 0.988 142 S HN -0.045 8.272 8.310 0.011 0.000 0.466 143 S N 1.977 117.677 115.700 -0.001 0.000 3.650 143 S HA -0.158 4.305 4.470 -0.011 0.000 0.800 143 S C -0.336 174.262 174.600 -0.003 0.000 1.435 143 S CA 0.675 58.870 58.200 -0.008 0.000 1.244 143 S CB 0.441 63.633 63.200 -0.014 0.000 0.437 143 S HN 0.411 8.721 8.310 0.000 0.000 0.571 144 G N 0.000 108.796 108.800 -0.007 0.000 5.446 144 G HA2 0.000 nan 3.960 nan 0.000 0.244 144 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 144 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 144 G HN 0.000 8.282 8.290 -0.013 0.000 0.925