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 2kcu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDFECQFVCE LKELAPVPAL LIRTQTAMSE LGSLFEAGYH DILQLLAGQG DATA SEQUENCE KSPSGPPFAR YFGMSAGTFE VEFGFPVEGG VEGSGRVVTG LTPSGKAASS DATA SEQUENCE LYIGPYGEIE AVYDALMKWV DDNGFDLSGE AYEIYLDNPA ETAPDQLRTR DATA SEQUENCE VSLMLHESLE HHHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.505 4.480 0.041 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 D N 0.675 121.040 120.400 -0.057 0.000 2.584 2 D HA -0.019 4.533 4.640 -0.147 0.000 0.254 2 D C 0.384 176.568 176.300 -0.193 0.000 1.085 2 D CA 1.207 55.087 54.000 -0.199 0.000 0.971 2 D CB -0.027 40.540 40.800 -0.389 0.000 1.103 2 D HN -0.102 8.249 8.370 -0.031 0.000 0.453 3 F N 1.051 121.033 119.950 0.052 0.000 2.566 3 F HA 0.085 4.652 4.527 0.067 0.000 0.349 3 F C -0.069 175.760 175.800 0.049 0.000 1.245 3 F CA -0.763 57.269 58.000 0.053 0.000 1.169 3 F CB -1.033 37.991 39.000 0.040 0.000 1.470 3 F HN -0.453 7.775 8.300 -0.120 0.000 0.634 4 E N 1.755 122.073 120.200 0.198 0.000 2.251 4 E HA 0.022 4.448 4.350 0.126 0.000 0.194 4 E C -0.259 176.416 176.600 0.126 0.000 0.964 4 E CA 0.217 56.701 56.400 0.140 0.000 0.868 4 E CB 0.628 30.396 29.700 0.115 0.000 0.828 4 E HN 0.226 8.669 8.360 0.181 0.026 0.481 5 C N -0.933 118.458 119.300 0.152 0.000 2.039 5 C HA -0.240 4.300 4.460 0.133 0.000 0.250 5 C C -1.593 173.437 174.990 0.066 0.000 0.845 5 C CA 0.133 59.217 59.018 0.111 0.000 3.028 5 C CB -0.884 26.901 27.740 0.075 0.000 1.739 5 C HN 0.156 8.499 8.230 0.189 0.000 0.311 6 Q N 2.764 122.621 119.800 0.095 0.000 2.309 6 Q HA 0.186 4.476 4.340 -0.083 0.000 0.254 6 Q C -1.409 174.712 176.000 0.202 0.000 0.938 6 Q CA -0.752 55.095 55.803 0.074 0.000 0.789 6 Q CB 1.316 30.165 28.738 0.184 0.000 1.313 6 Q HN -0.131 8.219 8.270 0.134 0.000 0.438 7 F N -1.602 118.350 119.950 0.004 0.000 2.183 7 F HA -0.283 4.223 4.527 -0.034 0.000 0.318 7 F C -0.625 175.133 175.800 -0.071 0.000 0.130 7 F CA 0.313 58.295 58.000 -0.031 0.000 0.912 7 F CB -0.542 38.444 39.000 -0.023 0.000 4.134 7 F HN 0.087 8.172 8.300 -0.358 0.000 0.138 8 V N 2.760 122.749 119.914 0.124 0.000 2.349 8 V HA 0.098 4.175 4.120 -0.073 0.000 0.284 8 V C -0.860 175.124 176.094 -0.183 0.000 1.014 8 V CA -0.553 61.717 62.300 -0.050 0.000 0.826 8 V CB 0.775 32.567 31.823 -0.051 0.000 1.009 8 V HN 0.116 8.434 8.190 0.215 0.000 0.431 9 C N 6.953 126.005 119.300 -0.412 0.000 2.341 9 C HA 0.498 4.674 4.460 -0.473 0.000 0.338 9 C C -0.450 174.001 174.990 -0.898 0.000 1.257 9 C CA -1.693 56.873 59.018 -0.752 0.000 1.883 9 C CB 1.218 28.118 27.740 -1.399 0.000 2.334 9 C HN 0.465 8.455 8.230 -0.400 0.000 0.524 10 E N 2.434 122.268 120.200 -0.610 0.000 2.212 10 E HA 0.265 4.355 4.350 -0.433 0.000 0.268 10 E C -1.908 174.591 176.600 -0.169 0.000 0.902 10 E CA -1.844 54.323 56.400 -0.387 0.000 0.779 10 E CB 2.202 31.785 29.700 -0.195 0.000 1.172 10 E HN 0.231 8.326 8.360 -0.440 0.000 0.409 11 L N 4.424 125.675 121.223 0.046 0.000 2.363 11 L HA 0.218 4.884 4.340 0.311 -0.139 0.286 11 L C -0.635 176.248 176.870 0.023 0.000 1.106 11 L CA -0.017 54.938 54.840 0.191 0.000 0.859 11 L CB -0.109 42.060 42.059 0.184 0.000 1.223 11 L HN 0.474 8.702 8.230 -0.003 0.000 0.446 12 K N 6.897 127.295 120.400 -0.004 0.000 2.259 12 K HA 0.380 4.667 4.320 -0.055 0.000 0.252 12 K C -1.503 175.048 176.600 -0.081 0.000 0.936 12 K CA -1.803 54.450 56.287 -0.056 0.000 0.810 12 K CB 3.625 36.079 32.500 -0.077 0.000 1.143 12 K HN 0.568 8.836 8.250 0.030 0.000 0.427 13 E N 2.948 123.092 120.200 -0.094 0.000 2.318 13 E HA 0.587 5.093 4.350 -0.105 -0.219 0.265 13 E C -0.186 176.314 176.600 -0.166 0.000 1.069 13 E CA -1.457 54.876 56.400 -0.110 0.000 0.893 13 E CB 1.279 30.928 29.700 -0.085 0.000 1.076 13 E HN 0.287 8.597 8.360 -0.084 0.000 0.414 14 L N 0.692 121.797 121.223 -0.196 0.000 2.350 14 L HA 0.286 4.406 4.340 -0.368 0.000 0.275 14 L C -0.844 175.905 176.870 -0.200 0.000 1.099 14 L CA -0.831 53.837 54.840 -0.288 0.000 0.808 14 L CB 1.125 42.973 42.059 -0.352 0.000 1.149 14 L HN 0.489 8.518 8.230 -0.156 0.107 0.442 15 A N 2.406 125.091 122.820 -0.225 0.000 2.303 15 A HA 0.397 4.648 4.320 -0.114 0.000 0.317 15 A C -2.638 174.877 177.584 -0.114 0.000 1.149 15 A CA -2.826 49.120 52.037 -0.152 0.000 0.822 15 A CB 0.041 18.948 19.000 -0.156 0.000 1.131 15 A HN 0.352 8.317 8.150 -0.308 0.000 0.493 16 P HA 0.447 5.018 4.420 0.001 -0.151 0.277 16 P C -1.282 176.017 177.300 -0.002 0.000 1.354 16 P CA -0.417 62.673 63.100 -0.017 0.000 0.891 16 P CB -0.397 31.299 31.700 -0.007 0.000 1.058 17 V N 6.662 126.592 119.914 0.027 0.000 2.680 17 V HA 0.434 4.581 4.120 0.044 0.000 0.309 17 V C -2.302 173.872 176.094 0.133 0.000 1.052 17 V CA -3.554 58.785 62.300 0.065 0.000 0.908 17 V CB 3.555 35.405 31.823 0.045 0.000 1.001 17 V HN 0.822 9.038 8.190 0.043 0.000 0.431 18 P HA 0.213 4.846 4.420 0.114 -0.144 0.275 18 P C -1.851 175.557 177.300 0.179 0.000 1.276 18 P CA -0.291 62.885 63.100 0.127 0.000 0.782 18 P CB -0.771 30.983 31.700 0.091 0.000 0.851 19 A N 4.776 127.713 122.820 0.195 0.000 2.398 19 A HA 1.029 5.664 4.320 0.217 -0.184 0.301 19 A C -1.692 175.982 177.584 0.150 0.000 1.041 19 A CA -1.588 50.578 52.037 0.216 0.000 0.711 19 A CB 4.045 23.248 19.000 0.339 0.000 1.240 19 A HN 0.762 9.012 8.150 0.168 0.000 0.420 20 L N 1.231 122.541 121.223 0.145 0.000 2.357 20 L HA 0.806 5.349 4.340 0.097 -0.145 0.273 20 L C -1.636 175.335 176.870 0.169 0.000 1.080 20 L CA -0.707 54.205 54.840 0.120 0.000 0.803 20 L CB 1.255 43.358 42.059 0.074 0.000 1.174 20 L HN 0.062 8.394 8.230 0.169 0.000 0.443 21 L N -3.932 117.373 121.223 0.137 0.000 2.622 21 L HA 0.497 5.006 4.340 0.280 0.000 0.258 21 L C -2.481 174.465 176.870 0.127 0.000 0.996 21 L CA -0.678 54.270 54.840 0.180 0.000 0.858 21 L CB 3.598 45.744 42.059 0.145 0.000 1.449 21 L HN 0.910 9.090 8.230 0.097 0.108 0.411 22 I N 0.930 121.589 120.570 0.149 0.000 2.307 22 I HA 0.484 4.959 4.170 0.060 -0.269 0.289 22 I C -1.141 175.082 176.117 0.176 0.000 1.021 22 I CA -1.979 59.378 61.300 0.095 0.000 1.224 22 I CB 1.829 39.815 38.000 -0.024 0.000 1.376 22 I HN 0.230 8.576 8.210 0.227 0.000 0.470 23 R N 10.222 130.796 120.500 0.123 0.000 2.325 23 R HA 0.384 5.038 4.340 0.169 -0.212 0.323 23 R C -1.132 175.233 176.300 0.108 0.000 1.177 23 R CA -0.364 55.813 56.100 0.129 0.000 1.018 23 R CB -0.201 30.154 30.300 0.092 0.000 1.070 23 R HN 0.164 8.486 8.270 0.088 0.000 0.495 24 T N 6.064 120.697 114.554 0.131 0.000 2.861 24 T HA 0.325 4.705 4.350 0.051 0.000 0.287 24 T C -1.769 172.950 174.700 0.033 0.000 1.003 24 T CA -2.004 60.142 62.100 0.076 0.000 0.977 24 T CB 2.624 71.542 68.868 0.083 0.000 0.996 24 T HN 0.823 9.173 8.240 0.183 0.000 0.448 25 Q N 7.699 127.491 119.800 -0.014 0.000 2.279 25 Q HA 0.705 5.194 4.340 -0.088 -0.202 0.256 25 Q C -0.979 174.909 176.000 -0.187 0.000 0.937 25 Q CA -1.675 54.077 55.803 -0.085 0.000 0.933 25 Q CB 0.422 29.133 28.738 -0.046 0.000 1.189 25 Q HN 0.399 8.667 8.270 -0.005 0.000 0.417 26 T N 0.012 114.338 114.554 -0.380 0.000 2.754 26 T HA 0.348 4.580 4.350 -0.298 -0.061 0.296 26 T C -2.306 171.964 174.700 -0.716 0.000 1.205 26 T CA -1.700 60.135 62.100 -0.442 0.000 1.009 26 T CB 2.764 71.398 68.868 -0.390 0.000 1.368 26 T HN 0.767 8.701 8.240 -0.510 0.000 0.509 27 A N -2.209 120.303 122.820 -0.514 0.000 2.288 27 A HA 0.817 4.979 4.320 -0.543 -0.167 0.328 27 A C 0.235 177.605 177.584 -0.356 0.000 1.123 27 A CA -3.061 48.713 52.037 -0.438 0.000 0.861 27 A CB 2.497 21.371 19.000 -0.210 0.000 1.272 27 A HN 0.086 8.318 8.150 -0.369 -0.304 0.490 28 M N -0.105 119.430 119.600 -0.109 0.000 2.229 28 M HA -0.288 4.207 4.480 0.025 0.000 0.264 28 M C 1.301 177.580 176.300 -0.035 0.000 1.063 28 M CA 3.835 59.137 55.300 0.004 0.000 1.114 28 M CB 0.387 33.039 32.600 0.087 0.000 1.387 28 M HN 0.699 8.964 8.290 -0.040 0.000 0.420 29 S N -2.588 113.088 115.700 -0.040 0.000 3.697 29 S HA -0.039 4.424 4.470 -0.012 0.000 0.207 29 S C -1.030 173.523 174.600 -0.079 0.000 1.459 29 S CA 1.043 59.223 58.200 -0.034 0.000 1.122 29 S CB -1.857 61.337 63.200 -0.010 0.000 1.311 29 S HN -0.219 8.066 8.310 -0.041 0.000 0.487 30 E N 1.645 121.771 120.200 -0.123 0.000 1.637 30 E HA -0.134 4.146 4.350 -0.116 0.000 0.219 30 E C -0.112 176.348 176.600 -0.233 0.000 1.053 30 E CA 1.031 57.337 56.400 -0.157 0.000 1.275 30 E CB 0.433 30.028 29.700 -0.176 0.000 4.322 30 E HN -0.156 8.057 8.360 -0.125 0.072 0.847 31 L N 1.648 122.683 121.223 -0.314 0.000 2.081 31 L HA -0.288 3.642 4.340 -0.684 0.000 0.212 31 L C 1.131 177.675 176.870 -0.543 0.000 1.080 31 L CA 3.465 57.981 54.840 -0.539 0.000 0.754 31 L CB 0.064 41.859 42.059 -0.439 0.000 0.893 31 L HN -0.013 8.056 8.230 -0.268 0.000 0.433 32 G N -2.682 105.978 108.800 -0.234 0.000 2.433 32 G HA2 -0.375 3.579 3.960 -0.011 0.000 0.216 32 G HA3 -0.375 3.565 3.960 -0.035 0.000 0.216 32 G C 1.056 175.919 174.900 -0.061 0.000 1.186 32 G CA 2.397 47.446 45.100 -0.086 0.000 0.779 32 G HN 0.173 8.339 8.290 -0.174 0.020 0.543 33 S N 1.911 117.566 115.700 -0.074 0.000 2.402 33 S HA -0.207 4.256 4.470 -0.012 0.000 0.229 33 S C 1.913 176.497 174.600 -0.027 0.000 1.021 33 S CA 3.053 61.230 58.200 -0.039 0.000 0.974 33 S CB -0.636 62.538 63.200 -0.043 0.000 0.800 33 S HN -0.452 7.804 8.310 -0.090 0.000 0.484 34 L N 2.277 123.443 121.223 -0.096 0.000 1.994 34 L HA -0.320 4.040 4.340 0.033 0.000 0.208 34 L C 0.916 177.892 176.870 0.176 0.000 1.071 34 L CA 2.969 57.797 54.840 -0.019 0.000 0.745 34 L CB -0.407 41.556 42.059 -0.160 0.000 0.892 34 L HN -0.067 7.955 8.230 -0.177 0.102 0.431 35 F N -2.190 117.737 119.950 -0.038 0.000 2.134 35 F HA -0.400 3.933 4.527 -0.323 0.000 0.299 35 F C 2.333 178.042 175.800 -0.153 0.000 1.097 35 F CA 1.932 59.777 58.000 -0.258 0.000 1.264 35 F CB -1.339 37.496 39.000 -0.275 0.000 1.001 35 F HN -0.124 8.005 8.300 -0.285 0.000 0.479 36 E N -1.125 119.187 120.200 0.186 0.000 2.033 36 E HA -0.466 4.017 4.350 0.221 0.000 0.199 36 E C 2.603 179.307 176.600 0.173 0.000 1.011 36 E CA 3.176 59.675 56.400 0.164 0.000 0.815 36 E CB -0.634 29.113 29.700 0.079 0.000 0.755 36 E HN -0.495 7.960 8.360 0.159 0.000 0.451 37 A N -1.877 121.018 122.820 0.125 0.000 2.014 37 A HA -0.098 4.295 4.320 0.122 0.000 0.218 37 A C 2.113 179.771 177.584 0.123 0.000 1.163 37 A CA 2.424 54.528 52.037 0.112 0.000 0.652 37 A CB -0.307 18.723 19.000 0.050 0.000 0.808 37 A HN -0.500 7.711 8.150 0.101 0.000 0.449 38 G N -1.103 107.774 108.800 0.129 0.000 2.403 38 G HA2 -0.232 3.587 3.960 -0.234 0.000 0.216 38 G HA3 -0.232 3.655 3.960 -0.121 0.000 0.216 38 G C 0.712 175.720 174.900 0.180 0.000 1.154 38 G CA 1.853 46.925 45.100 -0.048 0.000 0.784 38 G HN -0.041 8.260 8.290 0.210 0.115 0.538 39 Y N -1.618 118.962 120.300 0.466 0.000 2.337 39 Y HA -0.185 4.814 4.550 0.748 0.000 0.293 39 Y C 1.236 177.284 175.900 0.247 0.000 1.123 39 Y CA 1.040 59.412 58.100 0.454 0.000 1.201 39 Y CB -0.460 38.194 38.460 0.324 0.000 1.011 39 Y HN -0.243 8.159 8.280 0.203 0.000 0.545 40 H N -0.525 118.692 119.070 0.245 0.000 2.307 40 H HA -0.119 4.514 4.556 0.128 0.000 0.303 40 H C 0.228 175.583 175.328 0.045 0.000 1.073 40 H CA 2.550 58.672 56.048 0.122 0.000 1.338 40 H CB 1.571 31.384 29.762 0.086 0.000 1.389 40 H HN -0.747 7.680 8.280 0.415 0.102 0.503 41 D N 0.133 120.561 120.400 0.046 0.000 2.464 41 D HA 0.167 4.712 4.640 -0.158 0.000 0.243 41 D C -1.828 174.394 176.300 -0.129 0.000 1.104 41 D CA 0.047 54.007 54.000 -0.067 0.000 0.883 41 D CB 0.432 41.242 40.800 0.018 0.000 1.050 41 D HN -0.166 8.296 8.370 0.154 0.000 0.524 42 I N 4.323 124.768 120.570 -0.209 0.000 2.495 42 I HA 0.268 4.261 4.170 -0.294 0.000 0.277 42 I C -1.936 174.010 176.117 -0.284 0.000 1.045 42 I CA -1.231 59.873 61.300 -0.326 0.000 1.135 42 I CB 1.187 38.801 38.000 -0.643 0.000 1.241 42 I HN 0.241 8.327 8.210 -0.208 0.000 0.469 43 L N 5.712 126.809 121.223 -0.209 0.000 2.728 43 L HA -0.347 3.916 4.340 -0.128 0.000 0.527 43 L C -0.198 176.597 176.870 -0.126 0.000 1.002 43 L CA -0.073 54.673 54.840 -0.156 0.000 1.273 43 L CB -0.022 41.941 42.059 -0.161 0.000 1.435 43 L HN 0.478 8.592 8.230 -0.194 0.000 0.711 44 Q N 1.557 121.301 119.800 -0.093 0.000 2.437 44 Q HA -0.312 3.982 4.340 -0.077 0.000 0.210 44 Q C 1.015 176.976 176.000 -0.065 0.000 0.972 44 Q CA 2.466 58.225 55.803 -0.073 0.000 0.903 44 Q CB 0.089 28.793 28.738 -0.057 0.000 0.967 44 Q HN 0.417 8.634 8.270 -0.088 0.000 0.486 45 L N -1.923 119.259 121.223 -0.068 0.000 2.023 45 L HA -0.217 4.096 4.340 -0.044 0.000 0.205 45 L C 2.347 179.182 176.870 -0.059 0.000 1.073 45 L CA 3.140 57.947 54.840 -0.055 0.000 0.745 45 L CB -1.158 40.871 42.059 -0.050 0.000 0.900 45 L HN -0.058 8.067 8.230 -0.077 0.058 0.435 46 L N -1.083 120.090 121.223 -0.082 0.000 2.007 46 L HA -0.246 4.059 4.340 -0.059 0.000 0.205 46 L C 1.908 178.731 176.870 -0.078 0.000 1.073 46 L CA 2.607 57.397 54.840 -0.084 0.000 0.744 46 L CB -0.448 41.532 42.059 -0.132 0.000 0.898 46 L HN -0.807 7.362 8.230 -0.102 0.000 0.435 47 A N -3.673 119.088 122.820 -0.099 0.000 2.239 47 A HA 0.052 4.326 4.320 -0.077 0.000 0.209 47 A C 0.570 178.116 177.584 -0.064 0.000 1.171 47 A CA 1.513 53.498 52.037 -0.086 0.000 0.768 47 A CB -0.256 18.678 19.000 -0.110 0.000 0.790 47 A HN -0.171 7.906 8.150 -0.122 0.000 0.478 48 G N -4.370 104.396 108.800 -0.056 0.000 3.228 48 G HA2 0.082 4.018 3.960 -0.040 0.000 0.245 48 G HA3 0.082 4.184 3.960 -0.043 -0.167 0.245 48 G C -0.027 174.853 174.900 -0.033 0.000 1.051 48 G CA 0.240 45.315 45.100 -0.043 0.000 0.809 48 G HN 0.043 8.100 8.290 -0.062 0.196 0.531 49 Q N 1.301 121.082 119.800 -0.033 0.000 2.392 49 Q HA 0.057 4.385 4.340 -0.020 0.000 0.203 49 Q C 0.638 176.627 176.000 -0.018 0.000 0.917 49 Q CA -0.558 55.231 55.803 -0.023 0.000 0.939 49 Q CB 0.729 29.454 28.738 -0.021 0.000 1.063 49 Q HN -0.722 7.407 8.270 -0.040 0.117 0.516 50 G N -0.350 108.437 108.800 -0.022 0.000 2.303 50 G HA2 -0.308 3.640 3.960 -0.019 0.000 0.260 50 G HA3 -0.308 3.644 3.960 -0.013 0.000 0.260 50 G C -0.884 174.009 174.900 -0.012 0.000 1.106 50 G CA 0.349 45.439 45.100 -0.017 0.000 0.900 50 G HN -0.279 7.941 8.290 -0.029 0.053 0.495 51 K N -2.478 117.914 120.400 -0.014 0.000 2.522 51 K HA 0.381 4.700 4.320 -0.001 0.000 0.275 51 K C -1.872 174.724 176.600 -0.006 0.000 1.006 51 K CA -1.549 54.734 56.287 -0.005 0.000 0.890 51 K CB 2.297 34.797 32.500 -0.000 0.000 1.475 51 K HN -0.524 7.712 8.250 -0.023 0.000 0.441 52 S N -0.364 115.341 115.700 0.008 0.000 2.570 52 S HA 0.423 4.895 4.470 0.004 0.000 0.286 52 S C -1.889 172.737 174.600 0.043 0.000 1.099 52 S CA -1.579 56.632 58.200 0.018 0.000 0.913 52 S CB 0.186 63.400 63.200 0.023 0.000 1.085 52 S HN 0.056 8.375 8.310 0.014 0.000 0.480 53 P HA 0.074 4.690 4.420 0.120 -0.123 0.266 53 P C -0.685 176.678 177.300 0.105 0.000 1.195 53 P CA 0.088 63.260 63.100 0.120 0.000 0.768 53 P CB 0.427 32.248 31.700 0.201 0.000 0.838 54 S N 1.633 117.398 115.700 0.108 0.000 2.603 54 S HA -0.017 4.494 4.470 0.068 0.000 0.220 54 S C -0.501 174.153 174.600 0.091 0.000 0.967 54 S CA -0.283 57.969 58.200 0.086 0.000 0.920 54 S CB 0.361 63.607 63.200 0.077 0.000 0.773 54 S HN 0.406 8.685 8.310 0.125 0.107 0.529 55 G N 0.443 109.315 108.800 0.121 0.000 2.548 55 G HA2 0.194 4.205 3.960 0.085 0.000 0.301 55 G HA3 0.194 4.228 3.960 0.122 0.000 0.301 55 G C -3.649 171.332 174.900 0.135 0.000 1.349 55 G CA -0.546 44.623 45.100 0.116 0.000 0.792 55 G HN -0.885 7.400 8.290 0.143 0.091 0.481 56 P HA 0.295 4.755 4.420 0.067 0.000 0.274 56 P C -2.684 174.678 177.300 0.105 0.000 1.231 56 P CA -1.395 61.758 63.100 0.089 0.000 0.790 56 P CB -0.055 31.686 31.700 0.068 0.000 0.951 57 P HA 0.084 4.385 4.420 -0.388 -0.115 0.276 57 P C -1.561 175.647 177.300 -0.153 0.000 1.230 57 P CA -0.294 62.617 63.100 -0.315 0.000 0.776 57 P CB 0.778 32.066 31.700 -0.686 0.000 0.888 58 F N 0.175 120.018 119.950 -0.178 0.000 2.460 58 F HA 0.685 5.224 4.527 -0.132 -0.091 0.341 58 F C -2.372 173.340 175.800 -0.147 0.000 1.130 58 F CA -3.071 54.870 58.000 -0.098 0.000 0.962 58 F CB 1.470 40.505 39.000 0.058 0.000 1.171 58 F HN 0.426 8.223 8.300 -0.838 0.000 0.436 59 A N 3.871 126.602 122.820 -0.149 0.000 2.279 59 A HA 0.588 4.987 4.320 -0.322 -0.272 0.306 59 A C -0.950 176.543 177.584 -0.153 0.000 1.300 59 A CA -1.511 50.362 52.037 -0.273 0.000 0.925 59 A CB 0.930 19.559 19.000 -0.617 0.000 1.152 59 A HN 0.576 8.555 8.150 -0.110 0.105 0.544 60 R N 4.806 125.165 120.500 -0.234 0.000 2.460 60 R HA 1.114 5.328 4.340 -0.543 -0.200 0.303 60 R C -1.361 174.909 176.300 -0.050 0.000 0.968 60 R CA -2.531 53.305 56.100 -0.440 0.000 0.889 60 R CB 2.068 31.817 30.300 -0.918 0.000 1.123 60 R HN 0.554 8.703 8.270 -0.202 0.000 0.455 61 Y N -0.846 119.425 120.300 -0.048 0.000 2.425 61 Y HA 0.744 5.510 4.550 0.147 -0.128 0.344 61 Y C -2.813 173.170 175.900 0.138 0.000 0.969 61 Y CA -2.977 55.183 58.100 0.101 0.000 1.052 61 Y CB 2.633 41.191 38.460 0.165 0.000 1.215 61 Y HN 0.599 8.580 8.280 -0.498 0.000 0.451 62 F N 3.448 123.500 119.950 0.170 0.000 2.436 62 F HA 0.371 4.901 4.527 0.004 0.000 0.340 62 F C -1.169 174.730 175.800 0.165 0.000 1.113 62 F CA -0.903 57.153 58.000 0.093 0.000 1.022 62 F CB 3.527 42.569 39.000 0.070 0.000 1.128 62 F HN 0.907 9.386 8.300 0.478 0.108 0.466 63 G N 6.132 114.601 108.800 -0.552 0.000 3.239 63 G HA2 -0.262 3.336 3.960 -0.604 0.000 0.666 63 G HA3 -0.262 3.623 3.960 -0.125 0.000 0.666 63 G C -1.476 173.297 174.900 -0.212 0.000 1.313 63 G CA -1.015 43.857 45.100 -0.379 0.000 1.001 63 G HN -0.170 7.674 8.290 -0.743 0.000 0.573 64 M N 2.933 122.393 119.600 -0.233 0.000 2.184 64 M HA -0.174 4.205 4.480 -0.168 0.000 0.296 64 M C 0.783 176.999 176.300 -0.140 0.000 1.165 64 M CA -0.402 54.797 55.300 -0.169 0.000 1.175 64 M CB 0.952 33.463 32.600 -0.148 0.000 1.392 64 M HN 0.027 8.143 8.290 -0.290 0.000 0.457 65 S N 2.131 117.740 115.700 -0.151 0.000 2.811 65 S HA -0.222 4.110 4.470 -0.231 0.000 0.325 65 S C -0.518 174.040 174.600 -0.070 0.000 1.224 65 S CA 1.266 59.377 58.200 -0.149 0.000 1.125 65 S CB -0.397 62.723 63.200 -0.133 0.000 0.867 65 S HN 0.106 8.327 8.310 -0.149 0.000 0.512 66 A N 6.016 128.828 122.820 -0.014 0.000 2.534 66 A HA 0.210 4.537 4.320 0.012 0.000 0.300 66 A C -0.374 177.270 177.584 0.101 0.000 1.223 66 A CA -0.382 51.680 52.037 0.041 0.000 0.666 66 A CB 1.785 20.811 19.000 0.044 0.000 1.316 66 A HN -0.274 7.862 8.150 -0.023 0.000 0.468 67 G N -2.649 106.189 108.800 0.064 0.000 2.424 67 G HA2 -0.037 3.952 3.960 0.048 0.000 0.214 67 G HA3 -0.037 3.930 3.960 0.010 0.000 0.214 67 G C -0.764 174.143 174.900 0.012 0.000 1.202 67 G CA 1.492 46.616 45.100 0.040 0.000 0.793 67 G HN 0.182 8.495 8.290 0.038 0.000 0.534 68 T N 2.923 117.466 114.554 -0.017 0.000 2.792 68 T HA 0.524 4.841 4.350 -0.354 -0.180 0.280 68 T C -0.987 173.682 174.700 -0.051 0.000 0.990 68 T CA -0.146 61.861 62.100 -0.155 0.000 0.960 68 T CB 1.746 70.533 68.868 -0.136 0.000 0.939 68 T HN -0.635 7.610 8.240 0.008 0.000 0.439 69 F N 3.618 123.524 119.950 -0.074 0.000 2.631 69 F HA 0.371 4.883 4.527 -0.025 0.000 0.328 69 F C -2.863 172.941 175.800 0.007 0.000 1.067 69 F CA -2.497 55.479 58.000 -0.040 0.000 0.969 69 F CB 1.743 40.706 39.000 -0.062 0.000 1.332 69 F HN 0.516 8.170 8.300 -1.075 0.000 0.490 70 E N 0.673 121.051 120.200 0.297 0.000 2.081 70 E HA 0.325 4.852 4.350 0.103 -0.115 0.276 70 E C -1.117 175.670 176.600 0.311 0.000 0.950 70 E CA -1.527 55.008 56.400 0.225 0.000 0.776 70 E CB 1.689 31.540 29.700 0.251 0.000 1.094 70 E HN 0.126 8.716 8.360 0.384 0.000 0.402 71 V N 1.487 121.536 119.914 0.225 0.000 2.630 71 V HA 0.700 5.153 4.120 0.365 -0.114 0.305 71 V C -1.687 174.546 176.094 0.231 0.000 1.046 71 V CA -2.571 59.890 62.300 0.269 0.000 0.934 71 V CB 2.612 34.554 31.823 0.198 0.000 1.003 71 V HN 1.014 9.171 8.190 0.121 0.105 0.451 72 E N 2.170 122.489 120.200 0.199 0.000 2.241 72 E HA 0.529 5.277 4.350 0.302 -0.216 0.263 72 E C 0.108 176.787 176.600 0.132 0.000 0.882 72 E CA -2.161 54.357 56.400 0.198 0.000 0.769 72 E CB 3.120 32.887 29.700 0.111 0.000 1.185 72 E HN 0.866 9.222 8.360 0.177 0.110 0.415 73 F N 4.183 124.157 119.950 0.040 0.000 2.171 73 F HA -0.153 4.325 4.527 -0.081 0.000 0.300 73 F C 0.590 176.146 175.800 -0.407 0.000 1.090 73 F CA 3.214 61.166 58.000 -0.079 0.000 1.293 73 F CB 0.425 39.499 39.000 0.124 0.000 1.013 73 F HN -0.134 8.598 8.300 0.720 0.000 0.486 74 G N -1.380 107.325 108.800 -0.159 0.000 2.392 74 G HA2 -0.423 3.416 3.960 -0.323 0.000 0.256 74 G HA3 -0.423 3.031 3.960 -1.056 -0.127 0.256 74 G C -0.922 173.411 174.900 -0.944 0.000 0.920 74 G CA 0.056 44.769 45.100 -0.645 0.000 1.316 74 G HN -0.548 7.806 8.290 0.107 0.000 0.416 75 F N 3.674 123.452 119.950 -0.286 0.000 2.421 75 F HA 0.290 4.725 4.527 -0.152 0.000 0.337 75 F C -2.528 173.271 175.800 -0.001 0.000 1.105 75 F CA -2.426 55.499 58.000 -0.124 0.000 1.049 75 F CB 2.616 41.618 39.000 0.003 0.000 1.139 75 F HN 0.452 8.886 8.300 0.223 0.000 0.479 76 P HA 0.371 5.145 4.420 0.361 -0.137 0.293 76 P C -0.884 176.545 177.300 0.216 0.000 1.313 76 P CA -0.860 62.434 63.100 0.324 0.000 0.787 76 P CB -0.144 31.773 31.700 0.363 0.000 0.910 77 V N 0.522 120.539 119.914 0.173 0.000 3.240 77 V HA 0.443 4.628 4.120 0.109 0.000 0.306 77 V C -1.568 174.582 176.094 0.094 0.000 1.227 77 V CA -3.283 59.087 62.300 0.116 0.000 1.047 77 V CB 3.168 35.046 31.823 0.092 0.000 1.203 77 V HN 0.311 8.506 8.190 0.187 0.107 0.471 78 E N -2.704 117.537 120.200 0.067 0.000 2.251 78 E HA 0.037 4.422 4.350 0.057 0.000 0.194 78 E C -0.039 176.590 176.600 0.048 0.000 0.964 78 E CA 0.484 56.916 56.400 0.053 0.000 0.868 78 E CB 0.460 30.184 29.700 0.040 0.000 0.828 78 E HN 0.157 8.553 8.360 0.060 0.000 0.481 79 G N -3.342 105.486 108.800 0.047 0.000 3.110 79 G HA2 -0.132 3.857 3.960 0.049 0.000 0.205 79 G HA3 -0.132 3.850 3.960 0.037 0.000 0.205 79 G C -0.067 174.852 174.900 0.032 0.000 1.019 79 G CA -0.247 44.878 45.100 0.041 0.000 0.826 79 G HN -0.172 8.147 8.290 0.048 0.000 0.481 80 G N 1.878 110.694 108.800 0.027 0.000 3.581 80 G HA2 0.239 4.209 3.960 0.017 0.000 0.255 80 G HA3 0.239 4.208 3.960 0.016 0.000 0.255 80 G C -1.616 173.294 174.900 0.016 0.000 1.121 80 G CA -0.203 44.908 45.100 0.019 0.000 1.739 80 G HN -0.456 8.182 8.290 0.028 -0.332 0.646 81 V N 0.578 120.503 119.914 0.018 0.000 3.040 81 V HA 0.353 4.476 4.120 0.004 0.000 0.312 81 V C -1.536 174.563 176.094 0.010 0.000 1.115 81 V CA -1.868 60.439 62.300 0.011 0.000 0.998 81 V CB 3.833 35.665 31.823 0.014 0.000 1.042 81 V HN -0.553 7.562 8.190 0.024 0.090 0.433 82 E N 0.960 121.160 120.200 -0.000 0.000 2.312 82 E HA 0.416 4.769 4.350 0.006 0.000 0.267 82 E C -1.562 175.032 176.600 -0.010 0.000 0.894 82 E CA -1.749 54.650 56.400 -0.001 0.000 0.773 82 E CB 3.705 33.403 29.700 -0.003 0.000 1.241 82 E HN 0.066 8.422 8.360 -0.007 0.000 0.432 83 G N 1.507 110.303 108.800 -0.007 0.000 2.820 83 G HA2 0.542 4.485 3.960 -0.029 0.000 0.291 83 G HA3 0.542 4.603 3.960 -0.009 -0.107 0.291 83 G C -2.148 172.741 174.900 -0.018 0.000 1.323 83 G CA -0.864 44.227 45.100 -0.016 0.000 1.055 83 G HN -0.050 8.239 8.290 -0.000 0.000 0.520 84 S N -2.341 113.344 115.700 -0.025 0.000 2.537 84 S HA 0.220 4.680 4.470 -0.017 0.000 0.271 84 S C -0.233 174.351 174.600 -0.026 0.000 1.148 84 S CA -0.436 57.750 58.200 -0.024 0.000 0.868 84 S CB 0.718 63.901 63.200 -0.029 0.000 1.115 84 S HN 0.404 8.696 8.310 -0.031 0.000 0.461 85 G N 5.790 114.577 108.800 -0.020 0.000 2.574 85 G HA2 -0.311 3.639 3.960 -0.017 0.000 0.301 85 G HA3 -0.311 3.633 3.960 -0.027 0.000 0.301 85 G C -0.769 174.122 174.900 -0.014 0.000 1.166 85 G CA 1.137 46.225 45.100 -0.020 0.000 0.971 85 G HN 0.352 8.632 8.290 -0.017 0.000 0.542 86 R N 4.306 124.795 120.500 -0.018 0.000 2.335 86 R HA 0.309 4.650 4.340 0.002 0.000 0.210 86 R C -0.441 175.857 176.300 -0.003 0.000 0.892 86 R CA -0.108 55.988 56.100 -0.006 0.000 1.048 86 R CB 1.258 31.555 30.300 -0.005 0.000 1.067 86 R HN 0.216 8.469 8.270 -0.028 0.000 0.524 87 V N 3.317 123.217 119.914 -0.024 0.000 2.322 87 V HA 0.198 4.482 4.120 0.000 -0.164 0.258 87 V C -1.366 174.722 176.094 -0.010 0.000 1.074 87 V CA -0.863 61.422 62.300 -0.024 0.000 0.909 87 V CB -1.605 30.173 31.823 -0.075 0.000 1.090 87 V HN -0.467 7.702 8.190 -0.035 0.000 0.486 88 V N 2.861 122.785 119.914 0.016 0.000 3.046 88 V HA 0.593 4.716 4.120 0.006 0.000 0.316 88 V C -1.640 174.476 176.094 0.037 0.000 1.104 88 V CA -3.332 58.979 62.300 0.018 0.000 1.006 88 V CB 2.829 34.663 31.823 0.018 0.000 1.058 88 V HN 0.609 8.818 8.190 0.031 0.000 0.440 89 T N 2.601 117.176 114.554 0.035 0.000 2.897 89 T HA 0.010 4.399 4.350 0.066 0.000 0.294 89 T C -0.133 174.601 174.700 0.056 0.000 1.004 89 T CA 0.028 62.158 62.100 0.051 0.000 1.106 89 T CB 0.582 69.475 68.868 0.042 0.000 0.949 89 T HN 0.146 8.400 8.240 0.024 0.000 0.520 90 G N 2.552 111.397 108.800 0.074 0.000 2.749 90 G HA2 0.211 4.205 3.960 0.057 0.000 0.300 90 G HA3 0.211 4.215 3.960 0.073 0.000 0.300 90 G C -3.197 171.757 174.900 0.091 0.000 1.352 90 G CA -0.146 44.998 45.100 0.073 0.000 0.789 90 G HN 0.458 8.677 8.290 0.090 0.125 0.509 91 L N -0.949 120.325 121.223 0.085 0.000 2.408 91 L HA 0.863 5.442 4.340 0.113 -0.171 0.268 91 L C -1.071 175.859 176.870 0.101 0.000 0.986 91 L CA -1.666 53.229 54.840 0.092 0.000 0.820 91 L CB 3.848 45.944 42.059 0.062 0.000 1.303 91 L HN 0.091 8.364 8.230 0.071 0.000 0.411 92 T N 3.767 118.395 114.554 0.123 0.000 2.882 92 T HA 0.481 4.909 4.350 0.130 0.000 0.287 92 T C -1.593 173.145 174.700 0.062 0.000 0.992 92 T CA -3.081 59.094 62.100 0.124 0.000 1.076 92 T CB 0.246 69.222 68.868 0.180 0.000 0.961 92 T HN 0.104 8.422 8.240 0.130 0.000 0.490 93 P HA 0.233 4.661 4.420 0.014 0.000 0.284 93 P C -1.327 175.971 177.300 -0.004 0.000 1.287 93 P CA -1.634 61.478 63.100 0.020 0.000 0.824 93 P CB 1.393 33.105 31.700 0.019 0.000 1.180 94 S N -1.515 114.175 115.700 -0.017 0.000 2.541 94 S HA 0.207 4.859 4.470 -0.066 -0.221 0.283 94 S C -0.273 174.308 174.600 -0.032 0.000 1.196 94 S CA -1.147 57.029 58.200 -0.040 0.000 1.062 94 S CB 1.288 64.464 63.200 -0.039 0.000 1.009 94 S HN -0.044 8.260 8.310 -0.009 0.000 0.502 95 G N 3.226 111.996 108.800 -0.051 0.000 2.667 95 G HA2 -0.013 3.933 3.960 -0.024 0.000 0.294 95 G HA3 -0.013 3.936 3.960 -0.018 0.000 0.294 95 G C -2.597 172.268 174.900 -0.058 0.000 1.467 95 G CA 0.203 45.281 45.100 -0.036 0.000 0.852 95 G HN -0.386 7.938 8.290 -0.079 -0.081 0.521 96 K N 0.381 120.750 120.400 -0.052 0.000 2.234 96 K HA 0.091 4.364 4.320 -0.079 0.000 0.282 96 K C -1.646 174.910 176.600 -0.074 0.000 1.039 96 K CA -0.729 55.512 56.287 -0.076 0.000 0.928 96 K CB 0.423 32.862 32.500 -0.102 0.000 1.039 96 K HN 0.169 8.398 8.250 -0.036 0.000 0.470 97 A N 1.318 124.101 122.820 -0.062 0.000 2.594 97 A HA 0.301 4.598 4.320 -0.038 0.000 0.291 97 A C -2.698 174.918 177.584 0.054 0.000 1.105 97 A CA -1.223 50.800 52.037 -0.023 0.000 0.694 97 A CB 4.095 23.085 19.000 -0.017 0.000 1.291 97 A HN 0.578 8.691 8.150 -0.063 0.000 0.410 98 A N -0.152 122.750 122.820 0.137 0.000 2.347 98 A HA 0.471 5.254 4.320 0.533 -0.143 0.287 98 A C -0.501 177.206 177.584 0.205 0.000 1.199 98 A CA -1.057 51.203 52.037 0.372 0.000 0.851 98 A CB 0.591 19.936 19.000 0.575 0.000 1.118 98 A HN 0.490 8.690 8.150 0.083 0.000 0.525 99 S N 4.666 120.433 115.700 0.111 0.000 2.548 99 S HA 0.711 5.417 4.470 0.034 -0.216 0.286 99 S C -1.835 172.733 174.600 -0.054 0.000 1.098 99 S CA -1.605 56.602 58.200 0.012 0.000 0.930 99 S CB 2.530 65.706 63.200 -0.040 0.000 1.070 99 S HN 0.564 8.942 8.310 0.114 0.000 0.480 100 S N 4.020 119.681 115.700 -0.065 0.000 2.566 100 S HA 0.334 4.735 4.470 -0.114 0.000 0.273 100 S C -1.789 172.766 174.600 -0.074 0.000 1.157 100 S CA -0.415 57.725 58.200 -0.100 0.000 0.938 100 S CB 3.422 66.539 63.200 -0.139 0.000 1.087 100 S HN 0.330 8.614 8.310 -0.043 0.000 0.474 101 L N 2.196 123.378 121.223 -0.068 0.000 2.315 101 L HA 0.290 4.772 4.340 -0.035 -0.164 0.283 101 L C -0.535 176.312 176.870 -0.037 0.000 1.089 101 L CA -0.413 54.398 54.840 -0.048 0.000 0.833 101 L CB -0.939 41.086 42.059 -0.057 0.000 1.170 101 L HN 0.366 8.549 8.230 -0.079 0.000 0.442 102 Y N 6.621 126.822 120.300 -0.165 0.000 2.600 102 Y HA 0.042 4.475 4.550 -0.194 0.000 0.351 102 Y C -1.474 174.308 175.900 -0.196 0.000 1.042 102 Y CA -0.413 57.566 58.100 -0.202 0.000 1.333 102 Y CB 0.131 38.443 38.460 -0.247 0.000 1.172 102 Y HN 0.931 9.125 8.280 0.067 0.126 0.517 103 I N 8.126 128.473 120.570 -0.372 0.000 2.330 103 I HA 0.790 5.125 4.170 -0.218 -0.296 0.289 103 I C 0.125 176.007 176.117 -0.392 0.000 1.001 103 I CA -0.854 60.272 61.300 -0.289 0.000 1.193 103 I CB 0.727 38.627 38.000 -0.167 0.000 1.345 103 I HN -0.181 7.798 8.210 -0.385 0.000 0.461 104 G N 6.963 115.556 108.800 -0.345 0.000 2.293 104 G HA2 -0.127 3.831 3.960 -0.175 0.000 0.282 104 G HA3 -0.127 3.642 3.960 -0.318 0.000 0.282 104 G C -3.192 171.541 174.900 -0.278 0.000 1.299 104 G CA -0.642 44.286 45.100 -0.286 0.000 1.018 104 G HN 0.229 8.347 8.290 -0.287 0.000 0.478 105 P HA 0.012 4.462 4.420 0.050 0.000 0.270 105 P C -1.677 175.641 177.300 0.030 0.000 1.223 105 P CA -0.289 62.800 63.100 -0.019 0.000 0.785 105 P CB 0.631 32.347 31.700 0.027 0.000 0.923 106 Y N -1.636 118.783 120.300 0.197 0.000 2.496 106 Y HA 0.070 4.904 4.550 0.473 0.000 0.325 106 Y C 0.885 176.871 175.900 0.142 0.000 1.271 106 Y CA 0.089 58.335 58.100 0.244 0.000 1.368 106 Y CB 1.198 39.751 38.460 0.155 0.000 1.415 106 Y HN -0.042 8.460 8.280 0.371 0.000 0.527 107 G N -0.067 108.897 108.800 0.273 0.000 2.539 107 G HA2 0.014 4.012 3.960 0.064 0.000 0.138 107 G HA3 0.014 4.036 3.960 0.104 0.000 0.138 107 G C -1.792 173.129 174.900 0.036 0.000 1.148 107 G CA -0.122 45.042 45.100 0.108 0.000 1.057 107 G HN -0.024 8.456 8.290 0.316 0.000 0.511 108 E N 1.770 121.978 120.200 0.014 0.000 2.081 108 E HA 0.005 4.408 4.350 0.001 -0.053 0.270 108 E C 0.336 176.941 176.600 0.008 0.000 1.180 108 E CA -0.165 56.255 56.400 0.034 0.000 0.926 108 E CB -0.492 29.285 29.700 0.128 0.000 1.035 108 E HN 0.139 8.508 8.360 0.015 0.000 0.418 109 I N 6.664 127.214 120.570 -0.033 0.000 3.001 109 I HA -0.357 3.542 4.170 -0.451 0.000 0.268 109 I C 0.505 176.507 176.117 -0.192 0.000 1.267 109 I CA 1.881 63.042 61.300 -0.233 0.000 1.472 109 I CB 0.391 38.277 38.000 -0.190 0.000 1.089 109 I HN 0.248 8.476 8.210 0.031 0.000 0.468 110 E N 0.076 120.354 120.200 0.130 0.000 2.153 110 E HA -0.334 4.481 4.350 0.775 0.000 0.194 110 E C 1.694 178.423 176.600 0.214 0.000 0.988 110 E CA 3.329 59.917 56.400 0.315 0.000 0.811 110 E CB -1.217 28.605 29.700 0.204 0.000 0.746 110 E HN 0.430 8.805 8.360 0.131 0.064 0.466 111 A N -1.104 121.793 122.820 0.129 0.000 1.940 111 A HA -0.215 4.243 4.320 0.230 0.000 0.219 111 A C 1.583 179.197 177.584 0.049 0.000 1.176 111 A CA 3.064 55.194 52.037 0.155 0.000 0.631 111 A CB -0.485 18.631 19.000 0.193 0.000 0.814 111 A HN -0.480 7.595 8.150 0.097 0.134 0.446 112 V N -1.396 118.408 119.914 -0.183 0.000 2.788 112 V HA -0.324 3.536 4.120 -0.433 0.000 0.251 112 V C 1.036 177.031 176.094 -0.166 0.000 1.068 112 V CA 2.022 64.111 62.300 -0.352 0.000 1.090 112 V CB -0.161 31.348 31.823 -0.524 0.000 0.710 112 V HN -0.653 7.270 8.190 -0.250 0.117 0.467 113 Y N 0.154 120.455 120.300 0.001 0.000 2.145 113 Y HA -0.469 4.108 4.550 0.045 0.000 0.286 113 Y C 2.528 178.483 175.900 0.092 0.000 1.145 113 Y CA 3.567 61.694 58.100 0.045 0.000 1.148 113 Y CB -0.999 37.484 38.460 0.037 0.000 0.981 113 Y HN -0.664 7.389 8.280 -0.222 0.094 0.507 114 D N -1.957 118.613 120.400 0.284 0.000 2.149 114 D HA -0.380 4.413 4.640 0.255 0.000 0.198 114 D C 1.835 178.280 176.300 0.243 0.000 0.990 114 D CA 3.821 57.979 54.000 0.263 0.000 0.839 114 D CB -0.155 40.818 40.800 0.290 0.000 0.948 114 D HN -0.235 8.306 8.370 0.286 0.000 0.460 115 A N 0.026 122.981 122.820 0.225 0.000 1.855 115 A HA -0.212 4.465 4.320 0.285 -0.186 0.215 115 A C 1.963 179.744 177.584 0.329 0.000 1.191 115 A CA 2.784 54.976 52.037 0.258 0.000 0.613 115 A CB -0.250 18.885 19.000 0.225 0.000 0.829 115 A HN -0.783 7.358 8.150 0.176 0.115 0.442 116 L N -1.844 119.567 121.223 0.314 0.000 2.201 116 L HA -0.213 4.663 4.340 0.894 0.000 0.212 116 L C 2.321 179.463 176.870 0.453 0.000 1.105 116 L CA 3.073 58.246 54.840 0.554 0.000 0.775 116 L CB -0.352 41.946 42.059 0.397 0.000 0.913 116 L HN -0.305 8.045 8.230 0.200 0.000 0.440 117 M N -1.472 118.300 119.600 0.286 0.000 2.159 117 M HA -0.414 4.145 4.480 0.131 0.000 0.263 117 M C 1.340 177.734 176.300 0.156 0.000 1.063 117 M CA 3.740 59.148 55.300 0.181 0.000 1.110 117 M CB -0.094 32.606 32.600 0.167 0.000 1.374 117 M HN 0.171 8.608 8.290 0.281 0.022 0.411 118 K N -0.020 120.514 120.400 0.222 0.000 2.076 118 K HA -0.188 4.213 4.320 0.136 0.000 0.204 118 K C 1.939 178.646 176.600 0.179 0.000 1.051 118 K CA 2.722 59.120 56.287 0.186 0.000 0.949 118 K CB -0.507 32.115 32.500 0.203 0.000 0.726 118 K HN -0.488 7.790 8.250 0.284 0.143 0.443 119 W N -2.523 118.828 121.300 0.085 0.000 2.381 119 W HA -0.178 4.520 4.660 0.063 0.000 0.301 119 W C 1.080 177.643 176.519 0.074 0.000 1.205 119 W CA 2.024 59.413 57.345 0.075 0.000 1.285 119 W CB -1.099 28.411 29.460 0.083 0.000 1.133 119 W HN -0.461 8.073 8.180 0.590 0.000 0.521 120 V N 1.514 120.910 119.914 -0.864 0.000 2.548 120 V HA -0.426 3.140 4.120 -0.924 0.000 0.249 120 V C 0.657 176.555 176.094 -0.328 0.000 1.055 120 V CA 2.357 64.165 62.300 -0.821 0.000 1.065 120 V CB -0.515 30.794 31.823 -0.856 0.000 0.681 120 V HN -0.826 6.806 8.190 -0.930 0.000 0.462 121 D N 0.677 120.957 120.400 -0.200 0.000 2.104 121 D HA -0.379 4.043 4.640 -0.364 0.000 0.194 121 D C 1.773 177.956 176.300 -0.196 0.000 0.994 121 D CA 3.706 57.599 54.000 -0.178 0.000 0.830 121 D CB -0.075 40.732 40.800 0.012 0.000 0.959 121 D HN -0.730 7.532 8.370 -0.158 0.013 0.452 122 D N -1.457 118.872 120.400 -0.117 0.000 2.144 122 D HA -0.236 4.320 4.640 -0.141 0.000 0.199 122 D C 2.247 178.484 176.300 -0.106 0.000 0.984 122 D CA 2.420 56.352 54.000 -0.114 0.000 0.834 122 D CB 0.335 41.086 40.800 -0.083 0.000 0.955 122 D HN -0.476 7.852 8.370 -0.070 0.000 0.465 123 N N -1.536 117.117 118.700 -0.078 0.000 2.166 123 N HA -0.220 4.539 4.740 0.030 0.000 0.186 123 N C 1.449 176.847 175.510 -0.187 0.000 1.019 123 N CA 1.131 54.171 53.050 -0.017 0.000 0.856 123 N CB 0.527 39.115 38.487 0.169 0.000 0.993 123 N HN -0.314 7.912 8.380 -0.099 0.095 0.426 124 G N -3.215 105.438 108.800 -0.244 0.000 2.204 124 G HA2 -0.395 3.353 3.960 -0.353 0.000 0.244 124 G HA3 -0.395 3.363 3.960 -0.336 0.000 0.244 124 G C -0.950 173.692 174.900 -0.430 0.000 1.062 124 G CA 0.164 45.059 45.100 -0.343 0.000 0.798 124 G HN -0.373 7.662 8.290 -0.226 0.119 0.496 125 F N 0.744 120.551 119.950 -0.240 0.000 2.497 125 F HA 0.292 4.741 4.527 -0.130 0.000 0.331 125 F C -1.288 174.427 175.800 -0.141 0.000 1.060 125 F CA -1.110 56.783 58.000 -0.178 0.000 0.989 125 F CB 2.812 41.690 39.000 -0.203 0.000 1.245 125 F HN -0.595 7.654 8.300 -0.084 0.000 0.486 126 D N -1.856 118.641 120.400 0.161 0.000 2.525 126 D HA 0.090 4.885 4.640 0.126 -0.080 0.249 126 D C -1.029 175.327 176.300 0.093 0.000 1.072 126 D CA -1.446 52.620 54.000 0.110 0.000 1.067 126 D CB 1.846 42.695 40.800 0.081 0.000 1.282 126 D HN -0.222 8.298 8.370 0.251 0.000 0.587 127 L N -1.687 119.580 121.223 0.072 0.000 2.628 127 L HA -0.240 4.305 4.340 0.035 -0.183 0.292 127 L C 0.944 177.844 176.870 0.050 0.000 1.250 127 L CA 1.568 56.436 54.840 0.047 0.000 0.892 127 L CB 0.157 42.236 42.059 0.032 0.000 1.138 127 L HN 0.090 8.367 8.230 0.077 0.000 0.502 128 S N -0.956 114.768 115.700 0.040 0.000 2.470 128 S HA -0.036 4.455 4.470 0.034 0.000 0.222 128 S C 0.183 174.831 174.600 0.081 0.000 1.024 128 S CA 0.078 58.303 58.200 0.042 0.000 0.931 128 S CB 1.874 65.086 63.200 0.020 0.000 0.791 128 S HN 0.118 8.511 8.310 0.030 -0.065 0.513 129 G N 0.920 109.786 108.800 0.109 0.000 1.745 129 G HA2 -0.127 3.993 3.960 0.267 0.000 0.063 129 G HA3 -0.127 3.956 3.960 0.206 0.000 0.063 129 G C -2.192 172.861 174.900 0.256 0.000 1.838 129 G CA -0.188 45.041 45.100 0.215 0.000 1.210 129 G HN -0.221 8.115 8.290 0.075 0.000 0.375 130 E N 0.975 121.320 120.200 0.242 0.000 2.355 130 E HA 0.129 4.528 4.350 0.081 0.000 0.261 130 E C -2.300 174.296 176.600 -0.007 0.000 0.943 130 E CA -2.053 54.441 56.400 0.156 0.000 0.806 130 E CB 2.565 32.420 29.700 0.259 0.000 1.286 130 E HN -0.285 8.212 8.360 0.228 0.000 0.424 131 A N -2.045 120.567 122.820 -0.347 0.000 2.306 131 A HA 0.243 4.577 4.320 -0.097 -0.072 0.330 131 A C -2.173 175.203 177.584 -0.346 0.000 1.146 131 A CA -1.408 50.377 52.037 -0.421 0.000 0.827 131 A CB 2.652 21.104 19.000 -0.912 0.000 1.178 131 A HN 0.309 8.133 8.150 -0.544 0.000 0.490 132 Y N -0.840 119.353 120.300 -0.178 0.000 2.406 132 Y HA 0.363 5.042 4.550 -0.018 -0.139 0.340 132 Y C -1.139 174.758 175.900 -0.005 0.000 0.975 132 Y CA -0.574 57.497 58.100 -0.048 0.000 1.056 132 Y CB 3.897 42.344 38.460 -0.022 0.000 1.210 132 Y HN 0.981 9.198 8.280 0.111 0.129 0.448 133 E N 2.197 122.461 120.200 0.108 0.000 2.299 133 E HA 0.440 4.791 4.350 0.001 0.000 0.260 133 E C -2.151 174.411 176.600 -0.063 0.000 0.944 133 E CA -2.302 54.093 56.400 -0.009 0.000 0.815 133 E CB 4.685 34.342 29.700 -0.073 0.000 1.252 133 E HN 0.935 9.207 8.360 0.049 0.117 0.418 134 I N -0.196 120.233 120.570 -0.235 0.000 2.731 134 I HA 0.273 4.514 4.170 -0.131 -0.150 0.289 134 I C -2.754 173.171 176.117 -0.319 0.000 1.399 134 I CA -0.321 60.876 61.300 -0.172 0.000 1.048 134 I CB 3.372 41.390 38.000 0.029 0.000 1.345 134 I HN 0.109 8.115 8.210 -0.340 0.000 0.425 135 Y N 6.478 126.731 120.300 -0.079 0.000 2.417 135 Y HA 0.144 4.705 4.550 0.018 0.000 0.336 135 Y C -0.778 175.085 175.900 -0.061 0.000 0.961 135 Y CA -1.365 56.689 58.100 -0.078 0.000 1.215 135 Y CB 0.767 39.099 38.460 -0.213 0.000 1.120 135 Y HN 0.297 8.536 8.280 -0.067 0.000 0.499 136 L N 5.574 126.870 121.223 0.121 0.000 2.255 136 L HA 0.111 4.489 4.340 0.063 0.000 0.289 136 L C -0.401 176.520 176.870 0.085 0.000 1.046 136 L CA -0.349 54.538 54.840 0.078 0.000 0.816 136 L CB -0.349 41.739 42.059 0.050 0.000 1.197 136 L HN 0.085 8.390 8.230 0.125 0.000 0.427 137 D N 0.730 121.168 120.400 0.063 0.000 5.703 137 D HA -0.405 4.261 4.640 0.042 0.000 0.317 137 D C -1.349 174.986 176.300 0.059 0.000 2.508 137 D CA 1.242 55.275 54.000 0.054 0.000 1.333 137 D CB 0.306 41.136 40.800 0.050 0.000 1.145 137 D HN 0.129 8.531 8.370 0.053 0.000 1.293 138 N N 1.020 119.749 118.700 0.048 0.000 2.456 138 N HA 0.454 5.211 4.740 0.028 0.000 0.288 138 N C -2.384 173.165 175.510 0.065 0.000 1.059 138 N CA -2.122 50.953 53.050 0.043 0.000 0.946 138 N CB 0.748 39.254 38.487 0.032 0.000 1.150 138 N HN 0.209 8.616 8.380 0.044 0.000 0.479 139 P HA 0.052 4.550 4.420 0.130 0.000 0.272 139 P C -0.215 177.129 177.300 0.073 0.000 1.230 139 P CA 0.308 63.473 63.100 0.109 0.000 0.788 139 P CB 0.641 32.425 31.700 0.140 0.000 0.949 140 A N 1.445 124.309 122.820 0.074 0.000 3.261 140 A HA -0.295 4.056 4.320 0.053 0.000 0.240 140 A C 1.700 179.308 177.584 0.040 0.000 0.644 140 A CA 2.524 54.593 52.037 0.053 0.000 1.228 140 A CB -1.676 17.352 19.000 0.048 0.000 1.281 140 A HN 0.555 8.758 8.150 0.087 0.000 0.685 141 E N -0.734 119.489 120.200 0.039 0.000 2.371 141 E HA -0.100 4.266 4.350 0.027 0.000 0.194 141 E C 0.954 177.571 176.600 0.028 0.000 1.012 141 E CA 1.761 58.179 56.400 0.031 0.000 0.860 141 E CB 0.384 30.102 29.700 0.030 0.000 0.811 141 E HN 0.092 8.354 8.360 0.044 0.125 0.502 142 T N -2.041 112.532 114.554 0.032 0.000 3.296 142 T HA 0.059 4.422 4.350 0.021 0.000 0.285 142 T C -1.324 173.389 174.700 0.022 0.000 1.014 142 T CA -0.838 61.277 62.100 0.026 0.000 0.920 142 T CB -0.037 68.848 68.868 0.028 0.000 1.143 142 T HN -0.439 7.789 8.240 0.039 0.036 0.522 143 A N 0.675 123.510 122.820 0.024 0.000 2.435 143 A HA -0.247 4.086 4.320 0.021 0.000 0.686 143 A C -2.097 175.501 177.584 0.024 0.000 0.138 143 A CA 0.161 52.209 52.037 0.019 0.000 0.024 143 A CB -1.813 17.192 19.000 0.008 0.000 3.974 143 A HN -0.563 7.529 8.150 0.027 0.074 0.548 144 P HA -0.160 4.297 4.420 0.061 0.000 0.219 144 P C -0.021 177.269 177.300 -0.017 0.000 1.150 144 P CA 1.558 64.675 63.100 0.028 0.000 0.814 144 P CB -0.118 31.601 31.700 0.031 0.000 0.787 145 D N -5.920 114.462 120.400 -0.030 0.000 2.352 145 D HA -0.146 4.437 4.640 -0.095 0.000 0.232 145 D C 0.160 176.428 176.300 -0.054 0.000 1.055 145 D CA 1.245 55.209 54.000 -0.060 0.000 0.891 145 D CB -1.651 39.119 40.800 -0.051 0.000 0.897 145 D HN 0.479 8.815 8.370 -0.016 0.024 0.529 146 Q N -2.982 116.801 119.800 -0.029 0.000 2.171 146 Q HA 0.194 4.515 4.340 -0.032 0.000 0.218 146 Q C -1.140 174.858 176.000 -0.003 0.000 0.822 146 Q CA -1.006 54.786 55.803 -0.019 0.000 0.987 146 Q CB 1.452 30.188 28.738 -0.004 0.000 1.144 146 Q HN -0.629 7.429 8.270 -0.014 0.204 0.494 147 L N 2.331 123.553 121.223 -0.001 0.000 2.315 147 L HA 0.090 4.474 4.340 0.075 0.000 0.283 147 L C -1.175 175.685 176.870 -0.016 0.000 1.089 147 L CA -0.259 54.605 54.840 0.039 0.000 0.833 147 L CB -0.763 41.361 42.059 0.110 0.000 1.170 147 L HN -0.371 7.676 8.230 -0.018 0.172 0.442 148 R N 2.931 123.443 120.500 0.018 0.000 2.534 148 R HA 0.597 5.092 4.340 -0.052 -0.186 0.301 148 R C -1.289 175.021 176.300 0.017 0.000 0.961 148 R CA -1.811 54.282 56.100 -0.012 0.000 0.871 148 R CB 2.657 32.944 30.300 -0.023 0.000 1.170 148 R HN 0.206 8.508 8.270 0.054 0.000 0.446 149 T N 6.325 120.885 114.554 0.011 0.000 3.008 149 T HA 0.460 4.911 4.350 -0.037 -0.124 0.328 149 T C -0.742 173.947 174.700 -0.019 0.000 1.020 149 T CA -0.676 61.418 62.100 -0.010 0.000 1.043 149 T CB 2.373 71.244 68.868 0.004 0.000 1.010 149 T HN 0.077 8.211 8.240 0.007 0.111 0.466 150 R N 7.448 127.927 120.500 -0.035 0.000 2.387 150 R HA 0.010 4.480 4.340 -0.042 -0.156 0.321 150 R C -0.936 175.348 176.300 -0.025 0.000 1.174 150 R CA -0.140 55.936 56.100 -0.040 0.000 1.002 150 R CB -0.958 29.307 30.300 -0.058 0.000 1.028 150 R HN 0.450 8.697 8.270 -0.038 0.000 0.482 151 V N 6.709 126.604 119.914 -0.032 0.000 2.408 151 V HA 0.363 4.707 4.120 0.027 -0.208 0.267 151 V C -1.556 174.558 176.094 0.033 0.000 1.047 151 V CA -1.293 61.001 62.300 -0.010 0.000 0.937 151 V CB 1.115 32.875 31.823 -0.105 0.000 0.999 151 V HN 0.605 8.768 8.190 -0.046 0.000 0.472 152 S N 9.414 125.167 115.700 0.088 0.000 2.501 152 S HA 1.060 5.823 4.470 0.089 -0.240 0.301 152 S C -1.267 173.404 174.600 0.119 0.000 1.096 152 S CA -2.300 55.956 58.200 0.094 0.000 1.063 152 S CB 1.857 65.083 63.200 0.044 0.000 1.042 152 S HN 0.667 8.939 8.310 0.121 0.111 0.494 153 L N 2.531 123.824 121.223 0.117 0.000 2.322 153 L HA 0.601 4.934 4.340 -0.011 0.000 0.252 153 L C -1.338 175.554 176.870 0.037 0.000 1.055 153 L CA -2.185 52.696 54.840 0.068 0.000 0.849 153 L CB 2.516 44.660 42.059 0.143 0.000 1.446 153 L HN 0.212 8.521 8.230 0.132 0.000 0.416 154 M N -0.797 118.795 119.600 -0.014 0.000 2.243 154 M HA -0.075 4.408 4.480 0.004 0.000 0.341 154 M C 0.483 176.787 176.300 0.006 0.000 1.130 154 M CA 0.710 56.003 55.300 -0.012 0.000 1.162 154 M CB 0.755 33.324 32.600 -0.052 0.000 1.497 154 M HN -0.155 8.101 8.290 -0.057 0.000 0.456 155 L N 1.593 122.822 121.223 0.010 0.000 2.282 155 L HA 0.103 4.437 4.340 -0.010 0.000 0.287 155 L C -0.765 176.159 176.870 0.090 0.000 1.075 155 L CA -0.925 53.922 54.840 0.012 0.000 0.839 155 L CB -1.014 41.031 42.059 -0.022 0.000 1.219 155 L HN 0.202 8.526 8.230 0.013 -0.086 0.434 156 H N 1.906 120.945 119.070 -0.052 0.000 3.006 156 H HA -0.411 4.123 4.556 -0.036 0.000 0.340 156 H C -1.578 173.730 175.328 -0.033 0.000 1.118 156 H CA 0.895 56.917 56.048 -0.043 0.000 1.110 156 H CB -0.414 29.318 29.762 -0.052 0.000 1.608 156 H HN 0.294 8.615 8.280 0.067 0.000 0.395 157 E N 1.756 121.838 120.200 -0.196 0.000 3.155 157 E HA 0.131 4.341 4.350 -0.233 0.000 0.208 157 E C -0.807 175.679 176.600 -0.191 0.000 1.060 157 E CA 0.556 56.840 56.400 -0.193 0.000 1.522 157 E CB 1.110 30.745 29.700 -0.108 0.000 1.433 157 E HN 0.212 8.489 8.360 -0.138 0.000 0.709 158 S N -3.211 112.403 115.700 -0.142 0.000 6.368 158 S HA -0.066 4.338 4.470 -0.109 0.000 0.099 158 S C -1.348 173.200 174.600 -0.086 0.000 1.212 158 S CA 0.127 58.262 58.200 -0.108 0.000 1.376 158 S CB 0.867 64.010 63.200 -0.095 0.000 1.894 158 S HN -0.579 7.658 8.310 -0.123 0.000 0.547 159 L N 1.620 122.776 121.223 -0.111 0.000 3.742 159 L HA -0.314 3.912 4.340 -0.190 0.000 0.431 159 L C -1.808 174.969 176.870 -0.156 0.000 1.220 159 L CA 0.853 55.602 54.840 -0.150 0.000 0.863 159 L CB -1.795 40.188 42.059 -0.127 0.000 1.751 159 L HN -0.180 8.189 8.230 -0.118 -0.210 0.922 160 E N -0.390 119.741 120.200 -0.115 0.000 1.858 160 E HA -0.159 4.108 4.350 -0.138 0.000 0.267 160 E C -1.459 175.071 176.600 -0.118 0.000 1.215 160 E CA 0.231 56.571 56.400 -0.099 0.000 0.952 160 E CB -0.687 29.009 29.700 -0.006 0.000 1.058 160 E HN -0.791 7.500 8.360 -0.097 0.010 0.407 161 H N 8.608 127.426 119.070 -0.421 0.000 2.823 161 H HA 0.318 4.768 4.556 -0.178 0.000 0.332 161 H C -2.181 172.896 175.328 -0.417 0.000 0.980 161 H CA -0.214 55.638 56.048 -0.326 0.000 1.286 161 H CB 1.557 31.115 29.762 -0.340 0.000 1.541 161 H HN -0.509 7.472 8.280 -0.455 0.026 0.521 162 H N 4.412 123.310 119.070 -0.287 0.000 2.947 162 H HA 0.239 4.698 4.556 -0.162 0.000 0.354 162 H C -1.584 173.687 175.328 -0.094 0.000 1.085 162 H CA -0.494 55.459 56.048 -0.160 0.000 1.253 162 H CB 2.516 32.272 29.762 -0.010 0.000 1.757 162 H HN 0.074 8.241 8.280 -0.188 0.000 0.523 163 H N 5.044 124.131 119.070 0.029 0.000 2.306 163 H HA -0.157 4.435 4.556 0.060 0.000 0.307 163 H C -0.249 175.215 175.328 0.226 0.000 1.061 163 H CA 1.121 57.225 56.048 0.093 0.000 1.359 163 H CB 1.402 31.217 29.762 0.088 0.000 1.407 163 H HN 0.506 9.036 8.280 0.208 -0.125 0.517 164 H N -2.249 116.879 119.070 0.097 0.000 3.905 164 H HA -0.221 4.385 4.556 0.084 0.000 0.316 164 H C -1.601 173.714 175.328 -0.022 0.000 0.831 164 H CA 0.344 56.403 56.048 0.018 0.000 0.929 164 H CB -0.943 28.786 29.762 -0.055 0.000 1.374 164 H HN 0.022 8.594 8.280 0.392 -0.057 0.337 165 H N 5.342 124.262 119.070 -0.250 0.000 2.556 165 H HA 0.279 4.746 4.556 -0.148 0.000 0.240 165 H C -1.584 173.627 175.328 -0.195 0.000 1.543 165 H CA -1.241 54.725 56.048 -0.136 0.000 1.287 165 H CB -1.061 28.763 29.762 0.103 0.000 1.529 165 H HN 0.323 8.517 8.280 -0.160 -0.011 0.553 166 H N 0.000 118.762 119.070 -0.513 0.000 2.539 166 H HA 0.000 4.444 4.556 -0.187 0.000 0.296 166 H CA 0.000 55.839 56.048 -0.349 0.000 1.023 166 H CB 0.000 29.478 29.762 -0.474 0.000 1.292 166 H HN 0.000 8.071 8.280 -0.348 0.000 0.496