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 2g2b_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPLESQTRDL QGGKAFGLLK AQQEERLDEI NKQFLDDPKY SSDEDLPSKL DATA SEQUENCE EGFKEKYMEF DLNGNGDIDI MSLKRMLEKL GVPKTHLELK KLIGEVSSGS DATA SEQUENCE GETFSYPDFL RMMLGKRSAI LKMILMYEEK AREKEKPTGP PAKKAISELP 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 3.983 3.960 0.038 0.000 0.244 1 G C 0.000 174.913 174.900 0.022 0.000 0.946 1 G CA 0.000 45.118 45.100 0.031 0.000 0.502 2 P HA 0.252 4.679 4.420 0.012 0.000 0.283 2 P C -1.821 175.487 177.300 0.015 0.000 1.412 2 P CA 0.073 63.182 63.100 0.015 0.000 0.912 2 P CB -0.848 30.860 31.700 0.013 0.000 1.132 3 L N 5.402 126.632 121.223 0.013 0.000 2.620 3 L HA 0.400 4.746 4.340 0.009 0.000 0.261 3 L C -1.032 175.842 176.870 0.006 0.000 0.978 3 L CA 0.096 54.943 54.840 0.010 0.000 0.897 3 L CB 1.077 43.145 42.059 0.015 0.000 1.207 3 L HN -0.159 8.078 8.230 0.012 0.000 0.425 4 E N 2.333 122.535 120.200 0.003 0.000 2.684 4 E HA 0.062 4.412 4.350 0.000 0.000 0.204 4 E C -0.918 175.681 176.600 -0.002 0.000 0.900 4 E CA -0.305 56.095 56.400 0.001 0.000 1.481 4 E CB 0.792 30.493 29.700 0.002 0.000 1.468 4 E HN 0.264 8.626 8.360 0.004 0.000 0.778 5 S N 0.975 116.674 115.700 -0.001 0.000 2.565 5 S HA 0.028 4.496 4.470 -0.003 0.000 0.274 5 S C -0.192 174.406 174.600 -0.004 0.000 1.309 5 S CA -0.176 58.022 58.200 -0.002 0.000 1.043 5 S CB 0.561 63.761 63.200 -0.001 0.000 0.939 5 S HN -0.439 7.871 8.310 0.001 0.000 0.504 6 Q N 3.392 123.188 119.800 -0.006 0.000 2.389 6 Q HA 0.057 4.391 4.340 -0.009 0.000 0.244 6 Q C -0.590 175.406 176.000 -0.006 0.000 1.056 6 Q CA -0.563 55.235 55.803 -0.008 0.000 0.908 6 Q CB 0.290 29.021 28.738 -0.011 0.000 1.273 6 Q HN 0.237 8.504 8.270 -0.006 0.000 0.471 7 T N 6.394 120.945 114.554 -0.005 0.000 2.737 7 T HA -0.013 4.335 4.350 -0.004 0.000 0.296 7 T C -0.334 174.363 174.700 -0.005 0.000 0.922 7 T CA 0.339 62.437 62.100 -0.004 0.000 1.079 7 T CB 0.333 69.200 68.868 -0.002 0.000 0.892 7 T HN 0.218 8.455 8.240 -0.005 0.000 0.514 8 R N 7.221 127.718 120.500 -0.005 0.000 2.891 8 R HA 0.051 4.387 4.340 -0.007 0.000 0.248 8 R C -0.956 175.342 176.300 -0.004 0.000 1.439 8 R CA -0.512 55.585 56.100 -0.006 0.000 1.288 8 R CB -0.618 29.678 30.300 -0.006 0.000 1.212 8 R HN 0.373 8.640 8.270 -0.005 0.000 0.605 9 D N 1.896 122.294 120.400 -0.003 0.000 2.308 9 D HA -0.006 4.632 4.640 -0.002 0.000 0.251 9 D C -0.836 175.463 176.300 -0.001 0.000 1.127 9 D CA -0.089 53.910 54.000 -0.002 0.000 0.876 9 D CB 0.898 41.697 40.800 -0.001 0.000 1.176 9 D HN -0.241 8.088 8.370 -0.004 0.038 0.446 10 L N -3.334 117.889 121.223 0.000 0.000 2.333 10 L HA 0.438 4.779 4.340 0.002 0.000 0.280 10 L C -0.223 176.650 176.870 0.005 0.000 1.004 10 L CA -0.767 54.074 54.840 0.002 0.000 0.820 10 L CB 1.120 43.179 42.059 0.001 0.000 1.247 10 L HN -0.025 8.205 8.230 -0.001 0.000 0.416 11 Q N 3.689 123.495 119.800 0.010 0.000 2.237 11 Q HA 0.345 4.694 4.340 0.016 0.000 0.219 11 Q C -0.329 175.681 176.000 0.018 0.000 0.999 11 Q CA -0.743 55.071 55.803 0.017 0.000 0.959 11 Q CB 0.682 29.436 28.738 0.027 0.000 1.173 11 Q HN 0.497 8.772 8.270 0.009 0.000 0.527 12 G N -1.778 107.038 108.800 0.025 0.000 2.667 12 G HA2 0.404 4.378 3.960 0.022 0.000 0.244 12 G HA3 0.404 4.374 3.960 0.016 0.000 0.244 12 G C -1.494 173.425 174.900 0.031 0.000 3.242 12 G CA 0.353 45.467 45.100 0.023 0.000 0.634 12 G HN 0.499 8.809 8.290 0.034 0.000 0.410 13 G N 1.181 110.007 108.800 0.043 0.000 3.554 13 G HA2 0.400 4.386 3.960 0.044 0.000 0.168 13 G HA3 0.400 4.409 3.960 0.083 0.000 0.168 13 G C -0.343 174.590 174.900 0.054 0.000 1.271 13 G CA 0.629 45.763 45.100 0.057 0.000 1.339 13 G HN 0.273 8.587 8.290 0.041 0.000 0.731 14 K N -2.224 118.220 120.400 0.074 0.000 2.703 14 K HA 0.362 4.697 4.320 0.026 0.000 0.196 14 K C -0.102 176.506 176.600 0.013 0.000 1.457 14 K CA 1.308 57.619 56.287 0.041 0.000 1.115 14 K CB 1.704 34.231 32.500 0.044 0.000 1.661 14 K HN 0.210 8.530 8.250 0.118 0.000 0.552 15 A N -0.843 121.984 122.820 0.012 0.000 1.852 15 A HA 0.171 4.445 4.320 -0.077 0.000 0.205 15 A C 1.185 178.710 177.584 -0.100 0.000 1.757 15 A CA 0.118 52.092 52.037 -0.106 0.000 1.088 15 A CB 0.130 18.977 19.000 -0.256 0.000 1.079 15 A HN -0.279 7.932 8.150 0.101 0.000 0.524 16 F N 0.860 120.806 119.950 -0.006 0.000 2.025 16 F HA -0.306 4.217 4.527 -0.007 0.000 0.297 16 F C 2.079 177.874 175.800 -0.008 0.000 1.132 16 F CA 2.648 60.644 58.000 -0.007 0.000 1.191 16 F CB -0.466 38.531 39.000 -0.006 0.000 0.963 16 F HN -0.075 8.311 8.300 0.143 0.000 0.481 17 G N -4.649 104.272 108.800 0.202 0.000 2.744 17 G HA2 -0.108 3.909 3.960 0.095 0.000 0.211 17 G HA3 -0.108 3.904 3.960 0.086 0.000 0.211 17 G C -0.155 174.779 174.900 0.056 0.000 1.143 17 G CA 0.787 45.949 45.100 0.102 0.000 0.788 17 G HN 0.305 8.743 8.290 0.247 0.000 0.534 18 L N -0.228 121.021 121.223 0.043 0.000 2.629 18 L HA 0.265 4.612 4.340 0.013 0.000 0.230 18 L C 0.411 177.278 176.870 -0.005 0.000 1.151 18 L CA -1.329 53.519 54.840 0.012 0.000 0.924 18 L CB -1.475 40.586 42.059 0.003 0.000 1.137 18 L HN -0.741 7.329 8.230 0.058 0.195 0.457 19 L N 0.637 121.860 121.223 -0.000 0.000 1.990 19 L HA -0.560 3.763 4.340 -0.029 0.000 0.213 19 L C 1.647 178.511 176.870 -0.009 0.000 1.072 19 L CA 4.470 59.303 54.840 -0.012 0.000 0.755 19 L CB -0.863 41.195 42.059 -0.002 0.000 0.889 19 L HN -0.660 7.501 8.230 0.019 0.080 0.432 20 K N -2.547 117.852 120.400 -0.002 0.000 2.152 20 K HA -0.375 3.946 4.320 0.000 0.000 0.206 20 K C 1.347 177.942 176.600 -0.008 0.000 1.048 20 K CA 2.799 59.084 56.287 -0.002 0.000 0.933 20 K CB -0.426 32.073 32.500 -0.002 0.000 0.721 20 K HN 0.192 8.445 8.250 0.005 0.000 0.447 21 A N -2.823 119.991 122.820 -0.009 0.000 1.855 21 A HA -0.104 4.209 4.320 -0.013 0.000 0.213 21 A C 2.320 179.891 177.584 -0.021 0.000 1.195 21 A CA 2.191 54.220 52.037 -0.013 0.000 0.610 21 A CB -0.093 18.902 19.000 -0.009 0.000 0.837 21 A HN -0.264 7.754 8.150 -0.006 0.129 0.444 22 Q N -1.064 118.722 119.800 -0.025 0.000 2.167 22 Q HA -0.327 3.994 4.340 -0.031 0.000 0.202 22 Q C 2.268 178.244 176.000 -0.041 0.000 0.970 22 Q CA 2.445 58.228 55.803 -0.033 0.000 0.855 22 Q CB -0.353 28.361 28.738 -0.039 0.000 0.911 22 Q HN 0.273 8.423 8.270 -0.022 0.107 0.438 23 Q N -1.185 118.592 119.800 -0.039 0.000 2.291 23 Q HA -0.269 4.034 4.340 -0.062 0.000 0.205 23 Q C 2.194 178.146 176.000 -0.081 0.000 0.970 23 Q CA 2.418 58.189 55.803 -0.053 0.000 0.876 23 Q CB -0.305 28.418 28.738 -0.025 0.000 0.935 23 Q HN -0.041 8.181 8.270 -0.029 0.030 0.455 24 E N -0.216 119.948 120.200 -0.061 0.000 2.097 24 E HA -0.475 3.826 4.350 -0.082 0.000 0.196 24 E C 2.015 178.564 176.600 -0.084 0.000 1.000 24 E CA 3.582 59.941 56.400 -0.068 0.000 0.804 24 E CB -0.510 29.166 29.700 -0.041 0.000 0.740 24 E HN -0.436 7.860 8.360 -0.043 0.039 0.454 25 E N -1.367 118.793 120.200 -0.066 0.000 2.058 25 E HA -0.400 3.921 4.350 -0.049 0.000 0.194 25 E C 2.470 179.020 176.600 -0.084 0.000 0.997 25 E CA 3.000 59.364 56.400 -0.060 0.000 0.801 25 E CB -0.417 29.256 29.700 -0.045 0.000 0.746 25 E HN -0.652 7.671 8.360 -0.056 0.003 0.450 26 R N -1.982 118.454 120.500 -0.107 0.000 2.081 26 R HA -0.202 4.254 4.340 -0.101 -0.177 0.235 26 R C 2.726 178.875 176.300 -0.252 0.000 1.131 26 R CA 2.149 58.163 56.100 -0.142 0.000 0.960 26 R CB -0.407 29.811 30.300 -0.135 0.000 0.856 26 R HN -0.602 7.540 8.270 -0.095 0.072 0.436 27 L N -0.631 120.386 121.223 -0.344 0.000 2.046 27 L HA -0.349 3.333 4.340 -1.097 0.000 0.208 27 L C 1.957 178.657 176.870 -0.282 0.000 1.077 27 L CA 3.426 57.913 54.840 -0.588 0.000 0.747 27 L CB -0.919 40.848 42.059 -0.488 0.000 0.896 27 L HN 0.407 8.399 8.230 -0.256 0.084 0.432 28 D N -0.620 119.698 120.400 -0.137 0.000 2.144 28 D HA -0.237 4.396 4.640 -0.013 0.000 0.200 28 D C 2.803 179.095 176.300 -0.014 0.000 0.978 28 D CA 3.974 57.948 54.000 -0.044 0.000 0.833 28 D CB -0.248 40.535 40.800 -0.027 0.000 0.961 28 D HN 0.282 8.570 8.370 -0.138 0.000 0.470 29 E N 0.458 120.635 120.200 -0.039 0.000 2.051 29 E HA -0.365 3.991 4.350 0.010 0.000 0.192 29 E C 2.593 179.224 176.600 0.052 0.000 0.991 29 E CA 3.206 59.605 56.400 -0.002 0.000 0.799 29 E CB -0.014 29.674 29.700 -0.019 0.000 0.748 29 E HN -0.165 8.062 8.360 -0.076 0.087 0.449 30 I N -0.375 120.221 120.570 0.045 0.000 2.226 30 I HA -0.556 3.922 4.170 0.262 -0.151 0.245 30 I C 2.011 178.352 176.117 0.373 0.000 1.100 30 I CA 4.059 65.491 61.300 0.219 0.000 1.374 30 I CB -0.503 37.591 38.000 0.157 0.000 1.057 30 I HN 0.138 8.309 8.210 -0.065 0.000 0.413 31 N N 0.305 119.155 118.700 0.250 0.000 2.084 31 N HA -0.301 4.615 4.740 0.294 0.000 0.190 31 N C 2.226 177.867 175.510 0.218 0.000 1.030 31 N CA 3.265 56.465 53.050 0.249 0.000 0.849 31 N CB -0.629 37.963 38.487 0.176 0.000 1.012 31 N HN -0.002 8.457 8.380 0.132 0.000 0.423 32 K N 0.352 120.841 120.400 0.147 0.000 2.063 32 K HA -0.388 3.998 4.320 0.109 0.000 0.208 32 K C 2.289 178.960 176.600 0.120 0.000 1.048 32 K CA 3.802 60.156 56.287 0.112 0.000 0.928 32 K CB -0.130 32.410 32.500 0.067 0.000 0.713 32 K HN 0.111 8.431 8.250 0.117 0.000 0.442 33 Q N -1.598 118.273 119.800 0.118 0.000 2.119 33 Q HA -0.264 4.088 4.340 0.020 0.000 0.201 33 Q C 1.924 177.934 176.000 0.016 0.000 0.972 33 Q CA 2.572 58.395 55.803 0.034 0.000 0.847 33 Q CB -0.201 28.519 28.738 -0.031 0.000 0.903 33 Q HN 0.012 8.365 8.270 0.137 0.000 0.433 34 F N -1.801 118.215 119.950 0.109 0.000 2.163 34 F HA -0.128 4.545 4.527 0.244 0.000 0.297 34 F C 2.425 178.336 175.800 0.184 0.000 1.094 34 F CA 3.110 61.193 58.000 0.138 0.000 1.290 34 F CB 0.686 39.668 39.000 -0.030 0.000 1.017 34 F HN -0.604 7.958 8.300 0.437 0.000 0.483 35 L N 1.040 122.435 121.223 0.287 0.000 2.012 35 L HA -0.450 4.018 4.340 0.214 0.000 0.210 35 L C 0.635 177.612 176.870 0.177 0.000 1.073 35 L CA 3.345 58.308 54.840 0.206 0.000 0.748 35 L CB 0.013 42.159 42.059 0.144 0.000 0.891 35 L HN 0.681 8.906 8.230 0.282 0.175 0.431 36 D N -3.977 116.503 120.400 0.135 0.000 2.319 36 D HA 0.096 4.786 4.640 0.083 0.000 0.230 36 D C -0.629 175.714 176.300 0.071 0.000 1.094 36 D CA 1.079 55.131 54.000 0.086 0.000 0.856 36 D CB -0.014 40.819 40.800 0.054 0.000 0.915 36 D HN -0.021 8.319 8.370 0.132 0.109 0.517 37 D N 1.426 121.896 120.400 0.117 0.000 2.348 37 D HA 0.208 4.852 4.640 0.006 0.000 0.253 37 D C -0.286 176.021 176.300 0.012 0.000 1.161 37 D CA -2.278 51.758 54.000 0.061 0.000 0.876 37 D CB 2.101 42.981 40.800 0.133 0.000 1.160 37 D HN -0.635 7.641 8.370 0.199 0.213 0.459 38 P HA -0.156 4.250 4.420 -0.022 0.000 0.220 38 P C 0.392 177.625 177.300 -0.111 0.000 1.144 38 P CA 1.658 64.725 63.100 -0.055 0.000 0.800 38 P CB 0.202 31.869 31.700 -0.056 0.000 0.772 39 K N -4.099 116.149 120.400 -0.253 0.000 2.103 39 K HA -0.178 3.994 4.320 -0.247 0.000 0.204 39 K C 1.585 177.974 176.600 -0.352 0.000 1.052 39 K CA 2.224 58.267 56.287 -0.406 0.000 0.945 39 K CB 0.211 32.260 32.500 -0.752 0.000 0.722 39 K HN -0.196 8.156 8.250 -0.274 -0.266 0.443 40 Y N -4.658 115.677 120.300 0.058 0.000 2.497 40 Y HA 0.020 4.606 4.550 0.061 0.000 0.265 40 Y C 0.816 176.750 175.900 0.057 0.000 1.111 40 Y CA -0.254 57.889 58.100 0.071 0.000 1.288 40 Y CB 0.143 38.674 38.460 0.120 0.000 1.082 40 Y HN -0.354 7.671 8.280 -0.261 0.099 0.536 41 S N 1.830 117.612 115.700 0.137 0.000 4.051 41 S HA 0.053 4.592 4.470 0.115 0.000 0.215 41 S C -0.228 174.409 174.600 0.062 0.000 1.289 41 S CA 1.102 59.358 58.200 0.094 0.000 0.907 41 S CB -2.023 61.214 63.200 0.061 0.000 1.603 41 S HN -0.073 8.289 8.310 0.086 0.000 0.453 42 S N 1.414 117.159 115.700 0.075 0.000 2.660 42 S HA 0.081 4.575 4.470 0.040 0.000 0.262 42 S C -1.029 173.605 174.600 0.057 0.000 1.006 42 S CA 0.684 58.916 58.200 0.053 0.000 1.174 42 S CB 2.225 65.448 63.200 0.040 0.000 0.939 42 S HN 0.295 8.615 8.310 0.105 0.054 0.438 43 D N 3.133 123.580 120.400 0.078 0.000 2.175 43 D HA 0.169 4.840 4.640 0.051 0.000 0.248 43 D C -0.581 175.755 176.300 0.059 0.000 1.047 43 D CA -0.348 53.692 54.000 0.066 0.000 0.883 43 D CB 1.759 42.605 40.800 0.076 0.000 1.180 43 D HN -0.725 7.708 8.370 0.106 0.000 0.438 44 E N 4.034 124.261 120.200 0.044 0.000 2.299 44 E HA -0.149 4.226 4.350 0.042 0.000 0.193 44 E C 0.538 177.160 176.600 0.037 0.000 0.998 44 E CA 1.951 58.374 56.400 0.039 0.000 0.851 44 E CB 0.510 30.227 29.700 0.029 0.000 0.795 44 E HN 0.387 8.770 8.360 0.039 0.000 0.492 45 D N 0.948 121.369 120.400 0.035 0.000 2.323 45 D HA -0.156 4.500 4.640 0.027 0.000 0.209 45 D C 1.289 177.609 176.300 0.033 0.000 0.973 45 D CA 2.162 56.180 54.000 0.030 0.000 0.874 45 D CB -0.114 40.701 40.800 0.024 0.000 0.930 45 D HN -0.719 7.941 8.370 0.037 -0.268 0.521 46 L N 0.141 121.391 121.223 0.045 0.000 1.970 46 L HA -0.171 4.184 4.340 0.026 0.000 0.212 46 L C -1.143 175.754 176.870 0.045 0.000 1.071 46 L CA 4.394 59.262 54.840 0.047 0.000 0.751 46 L CB -2.079 40.034 42.059 0.091 0.000 0.889 46 L HN 0.155 8.298 8.230 0.052 0.118 0.432 47 P HA -0.134 4.330 4.420 0.073 0.000 0.220 47 P C 1.810 179.143 177.300 0.054 0.000 1.148 47 P CA 2.751 65.888 63.100 0.062 0.000 0.803 47 P CB -0.818 30.918 31.700 0.060 0.000 0.782 48 S N -0.630 115.097 115.700 0.044 0.000 2.345 48 S HA -0.309 4.185 4.470 0.040 0.000 0.220 48 S C 1.958 176.586 174.600 0.047 0.000 1.031 48 S CA 3.335 61.559 58.200 0.040 0.000 0.996 48 S CB -0.102 63.117 63.200 0.030 0.000 0.882 48 S HN -0.409 7.800 8.310 0.042 0.126 0.445 49 K N 1.723 122.148 120.400 0.042 0.000 2.148 49 K HA -0.300 4.058 4.320 0.063 0.000 0.204 49 K C 2.325 178.974 176.600 0.082 0.000 1.050 49 K CA 3.290 59.607 56.287 0.050 0.000 0.942 49 K CB -0.159 32.353 32.500 0.019 0.000 0.724 49 K HN -0.187 8.082 8.250 0.033 0.000 0.446 50 L N -0.263 121.001 121.223 0.068 0.000 1.990 50 L HA -0.353 4.066 4.340 0.132 0.000 0.213 50 L C 2.500 179.457 176.870 0.145 0.000 1.072 50 L CA 3.534 58.442 54.840 0.114 0.000 0.755 50 L CB -0.823 41.296 42.059 0.099 0.000 0.889 50 L HN -0.091 8.166 8.230 0.044 0.000 0.432 51 E N -1.797 118.462 120.200 0.100 0.000 2.152 51 E HA -0.254 4.146 4.350 0.083 0.000 0.192 51 E C 3.065 179.709 176.600 0.073 0.000 0.983 51 E CA 2.637 59.084 56.400 0.078 0.000 0.818 51 E CB -0.505 29.228 29.700 0.055 0.000 0.758 51 E HN -0.180 8.230 8.360 0.083 0.000 0.467 52 G N -0.172 108.679 108.800 0.084 0.000 2.421 52 G HA2 -0.270 3.836 3.960 0.059 0.000 0.216 52 G HA3 -0.270 3.757 3.960 0.086 -0.015 0.216 52 G C 1.168 176.141 174.900 0.121 0.000 1.171 52 G CA 2.000 47.151 45.100 0.085 0.000 0.775 52 G HN 0.434 8.595 8.290 0.083 0.179 0.543 53 F N 3.036 122.966 119.950 -0.033 0.000 2.146 53 F HA -0.220 4.252 4.527 -0.090 0.000 0.298 53 F C 1.044 176.838 175.800 -0.010 0.000 1.096 53 F CA 1.388 59.323 58.000 -0.108 0.000 1.275 53 F CB 0.219 39.053 39.000 -0.276 0.000 1.008 53 F HN 0.234 8.560 8.300 0.235 0.115 0.480 54 K N -0.169 120.153 120.400 -0.131 0.000 2.044 54 K HA -0.473 3.851 4.320 0.006 0.000 0.210 54 K C 2.283 178.876 176.600 -0.012 0.000 1.049 54 K CA 3.372 59.639 56.287 -0.033 0.000 0.927 54 K CB -0.642 31.906 32.500 0.080 0.000 0.713 54 K HN -0.024 8.258 8.250 0.052 0.000 0.443 55 E N -1.622 118.579 120.200 0.003 0.000 2.058 55 E HA -0.243 4.108 4.350 0.001 0.000 0.194 55 E C 1.934 178.530 176.600 -0.007 0.000 0.997 55 E CA 2.501 58.903 56.400 0.003 0.000 0.801 55 E CB -0.391 29.316 29.700 0.011 0.000 0.746 55 E HN -0.095 8.170 8.360 0.019 0.107 0.450 56 K N -3.000 117.404 120.400 0.007 0.000 2.155 56 K HA -0.142 4.329 4.320 -0.065 -0.190 0.203 56 K C 2.797 179.451 176.600 0.091 0.000 1.052 56 K CA 1.658 57.955 56.287 0.016 0.000 0.948 56 K CB -0.077 32.487 32.500 0.107 0.000 0.728 56 K HN -0.540 7.648 8.250 0.017 0.072 0.448 57 Y N 2.240 122.487 120.300 -0.087 0.000 2.181 57 Y HA -0.371 4.381 4.550 0.337 0.000 0.288 57 Y C 1.762 177.754 175.900 0.152 0.000 1.146 57 Y CA 3.836 61.950 58.100 0.023 0.000 1.164 57 Y CB 0.390 38.611 38.460 -0.397 0.000 0.982 57 Y HN 0.412 8.566 8.280 -0.029 0.108 0.515 58 M N -5.890 113.801 119.600 0.153 0.000 2.630 58 M HA -0.156 4.356 4.480 0.054 0.000 0.254 58 M C 0.371 176.650 176.300 -0.036 0.000 1.092 58 M CA 2.330 57.663 55.300 0.054 0.000 1.087 58 M CB -0.464 32.161 32.600 0.042 0.000 1.453 58 M HN -0.702 7.678 8.290 0.150 0.000 0.509 59 E N -1.337 118.785 120.200 -0.130 0.000 2.358 59 E HA -0.167 4.082 4.350 -0.169 0.000 0.195 59 E C 0.288 176.661 176.600 -0.378 0.000 1.010 59 E CA 0.921 57.154 56.400 -0.278 0.000 0.856 59 E CB 0.501 29.979 29.700 -0.372 0.000 0.795 59 E HN -0.532 7.563 8.360 -0.102 0.204 0.504 60 F N -3.217 116.676 119.950 -0.095 0.000 2.234 60 F HA -0.184 4.307 4.527 -0.061 0.000 0.292 60 F C 0.629 176.365 175.800 -0.107 0.000 1.187 60 F CA 0.963 58.899 58.000 -0.107 0.000 1.128 60 F CB 0.577 39.473 39.000 -0.174 0.000 1.507 60 F HN -0.828 7.383 8.300 -0.082 0.040 0.512 61 D N -1.721 118.749 120.400 0.116 0.000 2.162 61 D HA -0.113 4.539 4.640 0.020 0.000 0.203 61 D C -0.339 175.958 176.300 -0.006 0.000 0.967 61 D CA 1.858 55.878 54.000 0.032 0.000 0.840 61 D CB 1.673 42.491 40.800 0.030 0.000 0.972 61 D HN -0.147 8.333 8.370 0.184 0.000 0.482 62 L N -4.847 116.344 121.223 -0.053 0.000 2.794 62 L HA -0.530 3.842 4.340 -0.180 -0.141 0.613 62 L C -1.196 175.645 176.870 -0.049 0.000 1.002 62 L CA -0.007 54.777 54.840 -0.094 0.000 1.323 62 L CB -2.014 40.011 42.059 -0.056 0.000 1.787 62 L HN -0.444 7.752 8.230 -0.057 0.000 0.859 63 N N 2.949 121.613 118.700 -0.061 0.000 2.328 63 N HA 0.037 4.771 4.740 -0.008 0.000 0.277 63 N C 1.935 177.437 175.510 -0.013 0.000 1.286 63 N CA -0.010 53.024 53.050 -0.027 0.000 0.949 63 N CB 0.694 39.161 38.487 -0.033 0.000 1.136 63 N HN 0.147 8.360 8.380 -0.103 0.105 0.550 64 G N -1.202 107.598 108.800 0.001 0.000 2.479 64 G HA2 -0.241 3.712 3.960 -0.012 0.000 0.220 64 G HA3 -0.241 3.720 3.960 0.002 0.000 0.220 64 G C 0.238 175.126 174.900 -0.020 0.000 1.115 64 G CA 1.955 47.051 45.100 -0.007 0.000 0.757 64 G HN 0.318 8.613 8.290 0.009 0.000 0.560 65 N N 0.202 118.895 118.700 -0.012 0.000 2.236 65 N HA -0.072 4.661 4.740 -0.012 0.000 0.196 65 N C 0.030 175.544 175.510 0.008 0.000 1.114 65 N CA -0.620 52.426 53.050 -0.005 0.000 0.859 65 N CB 1.087 39.575 38.487 0.002 0.000 0.982 65 N HN -0.619 7.921 8.380 -0.012 -0.168 0.493 66 G N -0.060 108.742 108.800 0.004 0.000 2.212 66 G HA2 -0.337 3.846 3.960 0.018 0.000 0.255 66 G HA3 -0.337 3.664 3.960 0.070 0.000 0.255 66 G C -2.261 172.672 174.900 0.054 0.000 1.062 66 G CA 0.451 45.575 45.100 0.040 0.000 0.815 66 G HN 0.259 8.336 8.290 -0.011 0.207 0.497 67 D N -2.790 117.580 120.400 -0.051 0.000 2.340 67 D HA 0.464 5.039 4.640 -0.109 0.000 0.243 67 D C -2.015 174.102 176.300 -0.305 0.000 0.988 67 D CA -2.700 51.215 54.000 -0.142 0.000 0.959 67 D CB 3.158 43.907 40.800 -0.086 0.000 1.226 67 D HN -0.618 7.719 8.370 -0.054 0.000 0.509 68 I N -1.672 118.581 120.570 -0.529 0.000 2.478 68 I HA 0.262 4.221 4.170 -0.353 0.000 0.287 68 I C -1.682 174.220 176.117 -0.357 0.000 1.042 68 I CA -0.957 60.008 61.300 -0.558 0.000 1.067 68 I CB 3.159 40.579 38.000 -0.967 0.000 1.233 68 I HN -0.466 7.366 8.210 -0.630 0.000 0.431 69 D N 5.976 126.290 120.400 -0.143 0.000 2.432 69 D HA 0.761 5.571 4.640 0.005 -0.167 0.258 69 D C 1.906 178.235 176.300 0.049 0.000 1.146 69 D CA -0.519 53.470 54.000 -0.019 0.000 1.015 69 D CB 2.082 42.881 40.800 -0.002 0.000 1.107 69 D HN 0.207 8.500 8.370 -0.129 0.000 0.529 70 I N -2.877 117.747 120.570 0.090 0.000 2.530 70 I HA -0.378 3.868 4.170 0.127 0.000 0.257 70 I C 1.516 177.701 176.117 0.113 0.000 1.179 70 I CA 3.452 64.820 61.300 0.112 0.000 1.440 70 I CB -0.334 37.733 38.000 0.112 0.000 1.087 70 I HN 0.374 8.633 8.210 0.083 0.000 0.440 71 M N 0.264 119.916 119.600 0.088 0.000 2.098 71 M HA -0.361 4.197 4.480 0.130 0.000 0.262 71 M C 2.339 178.694 176.300 0.093 0.000 1.072 71 M CA 3.444 58.799 55.300 0.093 0.000 1.133 71 M CB -1.397 31.239 32.600 0.059 0.000 1.344 71 M HN -0.117 8.165 8.290 0.064 0.047 0.414 72 S N 0.018 115.757 115.700 0.064 0.000 2.399 72 S HA -0.258 4.278 4.470 0.110 0.000 0.231 72 S C 2.320 177.030 174.600 0.184 0.000 1.022 72 S CA 2.705 60.961 58.200 0.093 0.000 0.983 72 S CB -0.092 63.122 63.200 0.024 0.000 0.803 72 S HN -0.454 7.876 8.310 0.033 0.000 0.480 73 L N 0.532 121.802 121.223 0.079 0.000 2.056 73 L HA -0.269 4.086 4.340 0.024 0.000 0.207 73 L C 0.845 177.858 176.870 0.239 0.000 1.078 73 L CA 2.808 57.705 54.840 0.094 0.000 0.749 73 L CB 0.069 42.146 42.059 0.031 0.000 0.901 73 L HN -0.178 8.060 8.230 0.038 0.014 0.433 74 K N -2.140 118.353 120.400 0.156 0.000 2.217 74 K HA -0.251 4.139 4.320 0.117 0.000 0.202 74 K C 2.138 178.810 176.600 0.120 0.000 1.051 74 K CA 2.180 58.538 56.287 0.120 0.000 0.952 74 K CB -1.238 31.306 32.500 0.074 0.000 0.736 74 K HN -0.510 7.742 8.250 0.134 0.078 0.453 75 R N -1.618 118.967 120.500 0.142 0.000 2.139 75 R HA -0.220 4.356 4.340 0.084 -0.186 0.243 75 R C 2.204 178.562 176.300 0.097 0.000 1.145 75 R CA 1.942 58.109 56.100 0.111 0.000 0.976 75 R CB -1.122 29.245 30.300 0.112 0.000 0.866 75 R HN -0.061 8.188 8.270 0.157 0.115 0.449 76 M N -0.481 119.210 119.600 0.152 0.000 2.064 76 M HA -0.221 4.256 4.480 -0.005 0.000 0.260 76 M C 1.169 177.506 176.300 0.061 0.000 1.073 76 M CA 2.660 58.009 55.300 0.081 0.000 1.124 76 M CB -0.374 32.323 32.600 0.162 0.000 1.326 76 M HN -0.732 7.579 8.290 0.252 0.130 0.410 77 L N -3.487 117.789 121.223 0.088 0.000 2.083 77 L HA -0.336 4.031 4.340 0.045 0.000 0.209 77 L C 1.769 178.655 176.870 0.026 0.000 1.083 77 L CA 3.348 58.218 54.840 0.051 0.000 0.752 77 L CB -1.339 40.748 42.059 0.047 0.000 0.899 77 L HN -0.656 7.653 8.230 0.131 0.000 0.433 78 E N -2.128 118.089 120.200 0.028 0.000 2.208 78 E HA -0.384 3.971 4.350 0.008 0.000 0.193 78 E C 2.385 178.995 176.600 0.015 0.000 0.988 78 E CA 2.286 58.696 56.400 0.018 0.000 0.828 78 E CB -0.791 28.922 29.700 0.023 0.000 0.763 78 E HN 0.134 8.520 8.360 0.044 0.000 0.478 79 K N 0.293 120.703 120.400 0.017 0.000 2.103 79 K HA -0.131 4.377 4.320 0.007 -0.184 0.204 79 K C 2.090 178.691 176.600 0.001 0.000 1.052 79 K CA 2.282 58.572 56.287 0.006 0.000 0.945 79 K CB 0.202 32.701 32.500 -0.001 0.000 0.722 79 K HN -0.712 7.443 8.250 0.025 0.110 0.443 80 L N -4.071 117.154 121.223 0.004 0.000 2.492 80 L HA -0.124 4.215 4.340 -0.001 0.000 0.223 80 L C 1.003 177.876 176.870 0.006 0.000 1.132 80 L CA 1.272 56.114 54.840 0.003 0.000 0.850 80 L CB 0.387 42.450 42.059 0.007 0.000 0.966 80 L HN -0.163 7.984 8.230 0.009 0.089 0.454 81 G N -1.858 106.945 108.800 0.005 0.000 2.194 81 G HA2 -0.340 3.621 3.960 0.002 0.000 0.236 81 G HA3 -0.340 3.621 3.960 0.003 0.000 0.236 81 G C -0.329 174.570 174.900 -0.000 0.000 0.987 81 G CA -0.022 45.079 45.100 0.003 0.000 0.635 81 G HN -0.337 7.798 8.290 0.007 0.159 0.520 82 V N -1.055 118.860 119.914 0.001 0.000 2.368 82 V HA 0.400 4.516 4.120 -0.008 0.000 0.266 82 V C -2.335 173.753 176.094 -0.011 0.000 1.045 82 V CA -3.254 59.043 62.300 -0.005 0.000 0.899 82 V CB 0.547 32.368 31.823 -0.003 0.000 1.006 82 V HN -0.573 7.559 8.190 0.006 0.061 0.470 83 P HA 0.278 4.675 4.420 -0.038 0.000 0.288 83 P C -1.219 176.054 177.300 -0.045 0.000 1.267 83 P CA -0.635 62.445 63.100 -0.034 0.000 0.815 83 P CB 0.878 32.561 31.700 -0.029 0.000 0.989 84 K N 1.657 122.015 120.400 -0.071 0.000 2.522 84 K HA 0.270 4.554 4.320 -0.059 0.000 0.275 84 K C -1.182 175.337 176.600 -0.134 0.000 1.006 84 K CA -1.511 54.729 56.287 -0.079 0.000 0.890 84 K CB 2.596 35.058 32.500 -0.063 0.000 1.475 84 K HN -0.265 7.930 8.250 -0.091 0.000 0.441 85 T N -0.135 114.355 114.554 -0.106 0.000 2.928 85 T HA 0.272 4.512 4.350 -0.183 0.000 0.284 85 T C 0.940 175.566 174.700 -0.122 0.000 1.008 85 T CA -1.825 60.205 62.100 -0.117 0.000 1.057 85 T CB 1.586 70.437 68.868 -0.028 0.000 1.018 85 T HN -0.034 8.165 8.240 -0.068 0.000 0.493 86 H N 5.225 124.302 119.070 0.012 0.000 2.456 86 H HA -0.246 4.322 4.556 0.020 0.000 0.296 86 H C 1.668 177.003 175.328 0.011 0.000 1.079 86 H CA 3.656 59.714 56.048 0.015 0.000 1.322 86 H CB -0.033 29.739 29.762 0.016 0.000 1.388 86 H HN 0.580 8.806 8.280 -0.091 0.000 0.538 87 L N -2.296 118.996 121.223 0.115 0.000 2.131 87 L HA -0.375 4.006 4.340 0.068 0.000 0.210 87 L C 1.783 178.672 176.870 0.032 0.000 1.092 87 L CA 2.414 57.292 54.840 0.063 0.000 0.759 87 L CB -0.429 41.656 42.059 0.044 0.000 0.903 87 L HN -0.491 7.776 8.230 0.112 0.030 0.435 88 E N 0.254 120.463 120.200 0.014 0.000 2.046 88 E HA -0.261 4.085 4.350 -0.008 0.000 0.190 88 E C 2.350 178.948 176.600 -0.002 0.000 0.982 88 E CA 3.001 59.398 56.400 -0.005 0.000 0.800 88 E CB 0.105 29.792 29.700 -0.021 0.000 0.756 88 E HN -0.459 7.755 8.360 0.010 0.152 0.449 89 L N -0.840 120.390 121.223 0.012 0.000 2.012 89 L HA -0.326 4.018 4.340 0.007 0.000 0.210 89 L C 2.387 179.277 176.870 0.034 0.000 1.073 89 L CA 3.192 58.048 54.840 0.025 0.000 0.748 89 L CB -1.033 41.060 42.059 0.056 0.000 0.891 89 L HN -0.574 7.661 8.230 0.010 0.000 0.431 90 K N -1.872 118.559 120.400 0.051 0.000 2.147 90 K HA -0.300 4.055 4.320 0.058 0.000 0.205 90 K C 2.867 179.480 176.600 0.021 0.000 1.049 90 K CA 3.382 59.697 56.287 0.047 0.000 0.936 90 K CB -0.419 32.114 32.500 0.055 0.000 0.722 90 K HN 0.079 8.369 8.250 0.066 0.000 0.446 91 K N 0.286 120.689 120.400 0.006 0.000 2.025 91 K HA -0.211 4.104 4.320 -0.008 0.000 0.207 91 K C 2.340 178.918 176.600 -0.036 0.000 1.049 91 K CA 2.368 58.647 56.287 -0.013 0.000 0.933 91 K CB -0.310 32.181 32.500 -0.016 0.000 0.714 91 K HN -0.711 7.429 8.250 0.012 0.117 0.438 92 L N -1.785 119.409 121.223 -0.049 0.000 2.017 92 L HA -0.375 3.897 4.340 -0.114 0.000 0.208 92 L C 2.534 179.332 176.870 -0.121 0.000 1.073 92 L CA 3.357 58.138 54.840 -0.098 0.000 0.745 92 L CB -0.184 41.813 42.059 -0.103 0.000 0.894 92 L HN -0.053 8.157 8.230 -0.034 0.000 0.432 93 I N -2.642 117.889 120.570 -0.065 0.000 2.439 93 I HA -0.390 3.712 4.170 -0.113 0.000 0.251 93 I C 1.872 177.998 176.117 0.015 0.000 1.139 93 I CA 3.764 65.053 61.300 -0.018 0.000 1.438 93 I CB -0.422 37.650 38.000 0.120 0.000 1.085 93 I HN 0.518 8.709 8.210 -0.030 0.000 0.427 94 G N -1.128 107.677 108.800 0.008 0.000 2.509 94 G HA2 -0.335 3.644 3.960 0.031 0.000 0.218 94 G HA3 -0.335 3.686 3.960 0.009 -0.055 0.218 94 G C 0.515 175.408 174.900 -0.012 0.000 1.124 94 G CA 1.906 47.013 45.100 0.011 0.000 0.776 94 G HN 0.200 8.381 8.290 0.003 0.111 0.547 95 E N 1.720 121.893 120.200 -0.046 0.000 2.033 95 E HA -0.184 4.136 4.350 -0.050 0.000 0.189 95 E C 2.160 178.715 176.600 -0.074 0.000 0.979 95 E CA 2.306 58.665 56.400 -0.068 0.000 0.802 95 E CB -0.312 29.324 29.700 -0.107 0.000 0.763 95 E HN -0.605 7.555 8.360 -0.057 0.166 0.449 96 V N -2.077 117.777 119.914 -0.101 0.000 2.307 96 V HA -0.335 3.711 4.120 -0.124 0.000 0.245 96 V C 1.163 177.270 176.094 0.022 0.000 1.045 96 V CA 3.556 65.804 62.300 -0.087 0.000 1.024 96 V CB 0.395 32.126 31.823 -0.153 0.000 0.651 96 V HN -0.657 7.459 8.190 -0.123 0.000 0.449 97 S N -4.247 111.492 115.700 0.066 0.000 2.496 97 S HA -0.098 4.440 4.470 0.114 0.000 0.224 97 S C 1.189 175.821 174.600 0.055 0.000 0.996 97 S CA 2.416 60.672 58.200 0.094 0.000 0.927 97 S CB 0.877 64.152 63.200 0.124 0.000 0.774 97 S HN 0.186 8.529 8.310 0.055 0.000 0.524 98 S N 0.832 116.550 115.700 0.029 0.000 2.557 98 S HA -0.333 4.261 4.470 0.005 -0.121 0.240 98 S C 1.191 175.805 174.600 0.022 0.000 1.210 98 S CA 2.963 61.174 58.200 0.017 0.000 2.526 98 S CB -1.912 61.299 63.200 0.018 0.000 1.373 98 S HN -0.511 7.595 8.310 0.018 0.215 0.497 99 G N -0.902 107.916 108.800 0.030 0.000 2.608 99 G HA2 0.161 4.134 3.960 0.021 0.000 0.210 99 G HA3 0.161 4.137 3.960 0.027 0.000 0.210 99 G C 0.747 175.666 174.900 0.032 0.000 1.139 99 G CA 0.013 45.129 45.100 0.027 0.000 0.812 99 G HN 0.114 8.370 8.290 0.036 0.056 0.529 100 S N 1.001 116.727 115.700 0.042 0.000 2.344 100 S HA -0.253 4.240 4.470 0.038 0.000 0.217 100 S C 1.336 175.963 174.600 0.045 0.000 1.033 100 S CA 2.057 60.285 58.200 0.046 0.000 1.017 100 S CB 0.568 63.804 63.200 0.061 0.000 0.941 100 S HN -0.735 7.604 8.310 0.048 0.000 0.430 101 G N -0.148 108.685 108.800 0.054 0.000 2.317 101 G HA2 -0.342 3.643 3.960 0.041 0.000 0.227 101 G HA3 -0.342 3.640 3.960 0.037 0.000 0.227 101 G C -0.773 174.165 174.900 0.062 0.000 1.042 101 G CA 0.789 45.918 45.100 0.048 0.000 0.623 101 G HN 0.022 8.350 8.290 0.064 0.000 0.509 102 E N -1.674 118.567 120.200 0.069 0.000 2.541 102 E HA 0.078 4.476 4.350 0.079 0.000 0.219 102 E C -1.585 175.071 176.600 0.093 0.000 0.922 102 E CA -0.145 56.299 56.400 0.073 0.000 1.095 102 E CB 1.945 31.674 29.700 0.047 0.000 1.112 102 E HN 0.039 8.359 8.360 0.063 0.079 0.516 103 T N 0.004 114.620 114.554 0.103 0.000 2.921 103 T HA 0.649 5.219 4.350 0.062 -0.183 0.297 103 T C -1.391 173.408 174.700 0.166 0.000 1.013 103 T CA -0.514 61.636 62.100 0.083 0.000 0.990 103 T CB 2.401 71.281 68.868 0.020 0.000 1.023 103 T HN -0.666 7.633 8.240 0.099 0.000 0.447 104 F N 3.643 123.636 119.950 0.073 0.000 2.594 104 F HA 0.478 5.066 4.527 0.102 0.000 0.335 104 F C -2.488 173.428 175.800 0.194 0.000 1.058 104 F CA -2.506 55.570 58.000 0.125 0.000 0.981 104 F CB 1.734 40.828 39.000 0.157 0.000 1.289 104 F HN 0.373 8.618 8.300 -0.091 0.000 0.490 105 S N -1.513 114.404 115.700 0.362 0.000 2.568 105 S HA 0.347 4.939 4.470 0.203 0.000 0.302 105 S C 0.062 174.955 174.600 0.487 0.000 1.082 105 S CA -2.060 56.322 58.200 0.303 0.000 1.009 105 S CB 2.982 66.316 63.200 0.222 0.000 1.069 105 S HN -0.197 8.392 8.310 0.464 0.000 0.500 106 Y N 5.625 126.047 120.300 0.204 0.000 2.081 106 Y HA -0.334 4.323 4.550 0.179 0.000 0.280 106 Y C -1.391 174.601 175.900 0.153 0.000 1.163 106 Y CA 5.882 63.987 58.100 0.008 0.000 1.135 106 Y CB -1.768 36.372 38.460 -0.534 0.000 0.970 106 Y HN 0.058 8.566 8.280 0.381 0.000 0.498 107 P HA -0.190 4.228 4.420 -0.004 0.000 0.218 107 P C 1.348 178.691 177.300 0.071 0.000 1.149 107 P CA 2.955 66.170 63.100 0.190 0.000 0.817 107 P CB -0.845 31.084 31.700 0.382 0.000 0.785 108 D N -2.555 117.943 120.400 0.165 0.000 2.144 108 D HA -0.239 4.451 4.640 0.084 0.000 0.200 108 D C 1.923 178.234 176.300 0.020 0.000 0.978 108 D CA 3.731 57.799 54.000 0.114 0.000 0.833 108 D CB -0.507 40.392 40.800 0.165 0.000 0.961 108 D HN -0.689 7.804 8.370 0.237 0.019 0.470 109 F N 1.496 121.377 119.950 -0.116 0.000 2.186 109 F HA -0.402 3.941 4.527 -0.307 0.000 0.299 109 F C 1.086 176.547 175.800 -0.564 0.000 1.090 109 F CA 3.503 61.289 58.000 -0.356 0.000 1.307 109 F CB 0.168 38.923 39.000 -0.409 0.000 1.019 109 F HN -0.443 8.027 8.300 0.305 0.013 0.489 110 L N -1.816 119.189 121.223 -0.363 0.000 2.109 110 L HA -0.453 3.573 4.340 -0.522 0.000 0.207 110 L C 1.894 178.507 176.870 -0.427 0.000 1.086 110 L CA 3.219 57.725 54.840 -0.557 0.000 0.760 110 L CB -0.722 40.783 42.059 -0.924 0.000 0.910 110 L HN -0.411 7.557 8.230 -0.293 0.086 0.437 111 R N -1.659 118.688 120.500 -0.255 0.000 2.091 111 R HA -0.326 4.032 4.340 0.030 0.000 0.238 111 R C 2.769 179.005 176.300 -0.107 0.000 1.136 111 R CA 2.372 58.434 56.100 -0.065 0.000 0.959 111 R CB -0.894 29.423 30.300 0.030 0.000 0.856 111 R HN 0.306 8.255 8.270 -0.225 0.186 0.437 112 M N 0.375 119.857 119.600 -0.197 0.000 2.123 112 M HA -0.199 4.187 4.480 -0.158 0.000 0.263 112 M C 1.793 177.945 176.300 -0.247 0.000 1.069 112 M CA 2.448 57.607 55.300 -0.235 0.000 1.133 112 M CB -0.373 32.017 32.600 -0.350 0.000 1.356 112 M HN -0.354 7.789 8.290 -0.228 0.011 0.415 113 M N -1.083 118.331 119.600 -0.311 0.000 2.156 113 M HA -0.283 4.062 4.480 -0.224 0.000 0.264 113 M C 2.595 178.798 176.300 -0.161 0.000 1.067 113 M CA 4.032 59.185 55.300 -0.245 0.000 1.131 113 M CB 0.143 32.592 32.600 -0.252 0.000 1.368 113 M HN -0.183 7.882 8.290 -0.375 0.000 0.416 114 L N -3.445 117.666 121.223 -0.186 0.000 2.313 114 L HA -0.128 4.161 4.340 -0.085 0.000 0.214 114 L C 1.807 178.716 176.870 0.065 0.000 1.119 114 L CA 1.308 56.077 54.840 -0.118 0.000 0.809 114 L CB -1.331 40.477 42.059 -0.418 0.000 0.933 114 L HN 0.423 8.390 8.230 -0.253 0.111 0.449 115 G N -2.199 106.615 108.800 0.023 0.000 2.454 115 G HA2 -0.190 3.844 3.960 0.123 0.000 0.214 115 G HA3 -0.190 3.847 3.960 0.024 -0.063 0.214 115 G C -0.458 174.458 174.900 0.025 0.000 1.217 115 G CA 1.534 46.667 45.100 0.056 0.000 0.799 115 G HN -0.193 8.037 8.290 -0.050 0.030 0.538 116 K N -5.345 115.042 120.400 -0.022 0.000 3.132 116 K HA 0.069 4.380 4.320 -0.015 0.000 0.256 116 K C -2.479 174.084 176.600 -0.061 0.000 2.543 116 K CA 0.477 56.747 56.287 -0.028 0.000 1.546 116 K CB 1.746 34.236 32.500 -0.016 0.000 2.799 116 K HN -0.477 7.742 8.250 -0.051 0.000 0.477 117 R N -2.465 117.988 120.500 -0.079 0.000 3.964 117 R HA 0.211 4.543 4.340 -0.149 -0.081 0.244 117 R C -2.008 174.228 176.300 -0.107 0.000 1.004 117 R CA 0.139 56.174 56.100 -0.109 0.000 1.148 117 R CB 1.879 32.127 30.300 -0.087 0.000 1.234 117 R HN -0.258 7.972 8.270 -0.067 0.000 0.567 118 S N -0.704 114.911 115.700 -0.142 0.000 2.874 118 S HA 0.102 4.515 4.470 -0.094 0.000 0.271 118 S C -1.327 173.185 174.600 -0.146 0.000 1.061 118 S CA 0.284 58.409 58.200 -0.124 0.000 1.029 118 S CB 2.732 65.862 63.200 -0.118 0.000 0.925 118 S HN 0.452 8.651 8.310 -0.186 0.000 0.459 119 A N 2.310 125.003 122.820 -0.212 0.000 2.292 119 A HA 0.327 4.543 4.320 -0.174 0.000 0.319 119 A C -0.016 177.441 177.584 -0.212 0.000 1.206 119 A CA -1.335 50.564 52.037 -0.230 0.000 0.835 119 A CB 1.077 19.874 19.000 -0.337 0.000 1.164 119 A HN -0.726 7.270 8.150 -0.257 0.000 0.505 120 I N 2.658 123.138 120.570 -0.151 0.000 2.530 120 I HA -0.507 3.601 4.170 -0.102 0.000 0.257 120 I C 1.063 177.112 176.117 -0.113 0.000 1.179 120 I CA 2.555 63.787 61.300 -0.113 0.000 1.440 120 I CB -0.313 37.638 38.000 -0.082 0.000 1.087 120 I HN 0.767 8.897 8.210 -0.134 0.000 0.440 121 L N -2.851 118.282 121.223 -0.150 0.000 2.261 121 L HA -0.270 4.047 4.340 -0.039 0.000 0.216 121 L C 1.147 177.970 176.870 -0.079 0.000 1.114 121 L CA 2.282 57.058 54.840 -0.106 0.000 0.777 121 L CB -1.885 40.100 42.059 -0.123 0.000 0.910 121 L HN -0.443 7.634 8.230 -0.185 0.042 0.440 122 K N -0.773 119.508 120.400 -0.198 0.000 2.103 122 K HA -0.344 3.915 4.320 -0.102 0.000 0.207 122 K C 1.517 178.106 176.600 -0.017 0.000 1.048 122 K CA 2.896 59.101 56.287 -0.137 0.000 0.930 122 K CB -0.075 32.307 32.500 -0.196 0.000 0.716 122 K HN -0.201 7.754 8.250 -0.268 0.134 0.444 123 M N -2.791 116.793 119.600 -0.026 0.000 2.086 123 M HA -0.300 4.196 4.480 0.027 0.000 0.261 123 M C 2.688 179.030 176.300 0.070 0.000 1.067 123 M CA 2.516 57.824 55.300 0.013 0.000 1.116 123 M CB -0.768 31.820 32.600 -0.021 0.000 1.348 123 M HN -0.274 7.848 8.290 -0.065 0.129 0.407 124 I N -4.609 115.995 120.570 0.056 0.000 2.546 124 I HA -0.210 4.019 4.170 0.099 0.000 0.255 124 I C 1.779 178.003 176.117 0.179 0.000 1.163 124 I CA 2.447 63.806 61.300 0.098 0.000 1.457 124 I CB -0.982 37.050 38.000 0.053 0.000 1.092 124 I HN -0.771 7.453 8.210 0.023 0.000 0.434 125 L N 1.190 122.518 121.223 0.176 0.000 2.044 125 L HA -0.239 4.232 4.340 0.218 0.000 0.205 125 L C 1.205 178.174 176.870 0.165 0.000 1.075 125 L CA 3.032 57.998 54.840 0.210 0.000 0.747 125 L CB 0.083 42.326 42.059 0.305 0.000 0.903 125 L HN -0.407 7.799 8.230 0.143 0.111 0.435 126 M N -6.263 113.417 119.600 0.134 0.000 2.595 126 M HA -0.170 4.360 4.480 0.083 0.000 0.248 126 M C 1.704 178.071 176.300 0.111 0.000 1.119 126 M CA 1.871 57.229 55.300 0.097 0.000 1.079 126 M CB -0.270 32.366 32.600 0.059 0.000 1.472 126 M HN 0.032 8.286 8.290 0.121 0.109 0.501 127 Y N 2.362 122.680 120.300 0.030 0.000 2.163 127 Y HA -0.296 4.263 4.550 0.016 0.000 0.288 127 Y C 0.617 176.531 175.900 0.024 0.000 1.136 127 Y CA 2.933 61.046 58.100 0.022 0.000 1.147 127 Y CB 0.503 38.975 38.460 0.021 0.000 0.987 127 Y HN -0.693 7.571 8.280 0.256 0.169 0.509 128 E N -0.531 119.697 120.200 0.047 0.000 2.069 128 E HA 0.089 4.335 4.350 -0.173 0.000 0.254 128 E C -1.443 175.154 176.600 -0.005 0.000 1.088 128 E CA -1.352 55.026 56.400 -0.036 0.000 1.017 128 E CB -1.218 28.516 29.700 0.056 0.000 1.226 128 E HN -0.518 7.959 8.360 0.194 0.000 0.458 129 E N 2.483 122.660 120.200 -0.038 0.000 1.861 129 E HA 0.012 4.378 4.350 0.026 0.000 0.263 129 E C -0.886 175.708 176.600 -0.009 0.000 1.137 129 E CA -0.399 55.998 56.400 -0.005 0.000 0.944 129 E CB -0.947 28.750 29.700 -0.005 0.000 1.092 129 E HN -0.218 8.050 8.360 -0.097 0.034 0.420 130 K N 6.098 126.502 120.400 0.007 0.000 2.221 130 K HA 0.220 4.538 4.320 -0.004 0.000 0.258 130 K C -2.186 174.426 176.600 0.018 0.000 0.944 130 K CA -0.582 55.708 56.287 0.004 0.000 0.823 130 K CB 1.804 34.304 32.500 0.001 0.000 1.113 130 K HN -0.331 7.902 8.250 0.021 0.030 0.431 131 A N 2.585 125.414 122.820 0.016 0.000 2.504 131 A HA 0.292 4.631 4.320 0.031 0.000 0.285 131 A C -1.564 176.030 177.584 0.017 0.000 1.261 131 A CA -0.729 51.322 52.037 0.023 0.000 0.741 131 A CB 2.294 21.310 19.000 0.027 0.000 1.327 131 A HN 0.204 8.359 8.150 0.009 0.000 0.441 132 R N -2.306 118.207 120.500 0.021 0.000 2.844 132 R HA 0.177 4.525 4.340 0.013 0.000 0.264 132 R C -1.743 174.569 176.300 0.021 0.000 1.077 132 R CA -0.713 55.397 56.100 0.017 0.000 0.953 132 R CB 3.078 33.386 30.300 0.013 0.000 1.272 132 R HN 0.337 8.623 8.270 0.028 0.000 0.447 133 E N 0.439 120.650 120.200 0.018 0.000 2.731 133 E HA 0.153 4.518 4.350 0.025 0.000 0.248 133 E C -1.257 175.353 176.600 0.016 0.000 1.084 133 E CA -0.313 56.099 56.400 0.020 0.000 0.776 133 E CB 0.658 30.370 29.700 0.019 0.000 1.404 133 E HN 0.362 8.730 8.360 0.014 0.000 0.395 134 K N 2.905 123.316 120.400 0.018 0.000 2.238 134 K HA 0.299 4.625 4.320 0.010 0.000 0.239 134 K C -2.034 174.574 176.600 0.014 0.000 0.987 134 K CA -1.087 55.208 56.287 0.012 0.000 0.857 134 K CB 1.951 34.456 32.500 0.008 0.000 1.154 134 K HN -0.234 8.232 8.250 0.022 -0.202 0.439 135 E N -0.233 119.972 120.200 0.008 0.000 2.335 135 E HA 0.102 4.458 4.350 0.010 0.000 0.280 135 E C -2.073 174.527 176.600 0.001 0.000 0.918 135 E CA -0.598 55.806 56.400 0.008 0.000 0.765 135 E CB 1.948 31.654 29.700 0.011 0.000 1.218 135 E HN 0.059 8.422 8.360 0.005 0.000 0.425 136 K N 5.441 125.839 120.400 -0.003 0.000 2.507 136 K HA 0.346 4.662 4.320 -0.006 0.000 0.251 136 K C -2.646 173.948 176.600 -0.009 0.000 0.943 136 K CA -3.060 53.222 56.287 -0.009 0.000 0.794 136 K CB 1.928 34.418 32.500 -0.016 0.000 1.188 136 K HN 0.135 8.383 8.250 -0.002 0.000 0.428 137 P HA -0.111 4.307 4.420 -0.003 0.000 0.262 137 P C -1.092 176.202 177.300 -0.011 0.000 1.182 137 P CA -0.199 62.897 63.100 -0.007 0.000 0.761 137 P CB 0.527 32.224 31.700 -0.006 0.000 0.795 138 T N 3.900 118.448 114.554 -0.009 0.000 2.708 138 T HA -0.301 4.038 4.350 -0.018 0.000 0.271 138 T C 0.431 175.122 174.700 -0.015 0.000 0.985 138 T CA 1.048 63.140 62.100 -0.013 0.000 1.229 138 T CB -0.097 68.766 68.868 -0.008 0.000 0.934 138 T HN 0.048 8.285 8.240 -0.005 0.000 0.522 139 G N 6.779 115.567 108.800 -0.020 0.000 3.205 139 G HA2 0.337 4.287 3.960 -0.017 0.000 0.343 139 G HA3 0.337 4.452 3.960 -0.021 -0.168 0.343 139 G C -2.921 171.965 174.900 -0.024 0.000 1.305 139 G CA -1.988 43.100 45.100 -0.021 0.000 1.120 139 G HN -0.298 7.977 8.290 -0.025 0.000 0.472 140 P HA 0.355 4.759 4.420 -0.027 0.000 0.297 140 P C -2.221 175.067 177.300 -0.021 0.000 1.342 140 P CA -2.353 60.734 63.100 -0.022 0.000 0.801 140 P CB 0.124 31.814 31.700 -0.017 0.000 0.920 141 P HA 0.126 4.532 4.420 -0.023 0.000 0.279 141 P C -0.603 176.684 177.300 -0.022 0.000 1.318 141 P CA -0.675 62.409 63.100 -0.026 0.000 0.819 141 P CB -0.232 31.448 31.700 -0.034 0.000 0.927 142 A N 5.092 127.901 122.820 -0.018 0.000 1.828 142 A HA -0.265 4.048 4.320 -0.012 0.000 0.215 142 A C -0.273 177.303 177.584 -0.015 0.000 1.203 142 A CA 1.636 53.664 52.037 -0.014 0.000 0.614 142 A CB -0.108 18.886 19.000 -0.011 0.000 0.844 142 A HN 0.204 8.344 8.150 -0.017 0.000 0.445 143 K N -3.192 117.199 120.400 -0.016 0.000 3.071 143 K HA -0.261 4.049 4.320 -0.017 0.000 0.265 143 K C -1.106 175.487 176.600 -0.012 0.000 1.060 143 K CA 0.039 56.316 56.287 -0.017 0.000 0.767 143 K CB -0.748 31.737 32.500 -0.025 0.000 1.241 143 K HN 0.202 8.442 8.250 -0.016 0.000 0.486 144 K N -0.920 119.474 120.400 -0.009 0.000 2.382 144 K HA -0.170 4.146 4.320 -0.005 0.000 0.286 144 K C -0.176 176.421 176.600 -0.005 0.000 1.062 144 K CA 0.652 56.936 56.287 -0.006 0.000 1.000 144 K CB -0.543 31.955 32.500 -0.004 0.000 0.954 144 K HN -0.171 8.054 8.250 -0.009 0.019 0.470 145 A N 5.581 128.399 122.820 -0.004 0.000 2.539 145 A HA 0.337 4.656 4.320 -0.003 0.000 0.296 145 A C -1.536 176.048 177.584 -0.001 0.000 1.073 145 A CA -0.671 51.364 52.037 -0.003 0.000 0.700 145 A CB 1.884 20.881 19.000 -0.005 0.000 1.296 145 A HN 0.463 8.611 8.150 -0.004 0.000 0.405 146 I N 2.183 122.753 120.570 0.000 0.000 2.281 146 I HA 0.129 4.300 4.170 0.002 0.000 0.293 146 I C -0.694 175.424 176.117 0.002 0.000 1.085 146 I CA -0.211 61.090 61.300 0.002 0.000 1.257 146 I CB 0.496 38.497 38.000 0.002 0.000 1.430 146 I HN 0.044 8.254 8.210 -0.000 0.000 0.489 147 S N 8.682 124.384 115.700 0.003 0.000 2.415 147 S HA 0.094 4.566 4.470 0.004 0.000 0.313 147 S C -0.367 174.236 174.600 0.005 0.000 1.067 147 S CA -0.533 57.670 58.200 0.004 0.000 1.099 147 S CB 0.177 63.380 63.200 0.004 0.000 0.991 147 S HN 0.233 8.544 8.310 0.003 0.000 0.491 148 E N 5.285 125.488 120.200 0.005 0.000 2.283 148 E HA 0.129 4.482 4.350 0.006 0.000 0.278 148 E C -1.007 175.597 176.600 0.006 0.000 1.027 148 E CA -0.564 55.839 56.400 0.006 0.000 0.843 148 E CB 0.788 30.491 29.700 0.005 0.000 1.062 148 E HN 0.040 8.403 8.360 0.005 0.000 0.401 149 L N 6.006 127.233 121.223 0.007 0.000 2.276 149 L HA 0.394 4.739 4.340 0.008 0.000 0.286 149 L C -1.476 175.398 176.870 0.007 0.000 1.061 149 L CA -1.896 52.948 54.840 0.007 0.000 0.807 149 L CB 0.031 42.095 42.059 0.008 0.000 1.177 149 L HN 0.178 8.412 8.230 0.006 0.000 0.429 150 P HA 0.000 4.423 4.420 0.006 0.000 0.216 150 P CA 0.000 63.104 63.100 0.006 0.000 0.800 150 P CB 0.000 31.704 31.700 0.006 0.000 0.726