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 1wjs_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPYN KNGFKVGMKL EGVDPEHQSV YCVLTVAEVC GYRIKLHFDG DATA SEQUENCE YSDCYDFWVN ADALDIHPVG WCEKTGHKLH PPKGYKEEEF NWQTYLKTCK DATA SEQUENCE AQAAPKSLFE NQNITVIPSG FSGPSSG 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 3.979 3.960 0.032 0.000 0.244 1 G C 0.000 174.914 174.900 0.023 0.000 0.946 1 G CA 0.000 45.120 45.100 0.034 0.000 0.502 2 S N 1.092 116.802 115.700 0.016 0.000 2.365 2 S HA -0.195 4.280 4.470 0.008 0.000 0.225 2 S C 0.474 175.080 174.600 0.011 0.000 1.039 2 S CA 1.148 59.355 58.200 0.011 0.000 1.033 2 S CB 0.405 63.610 63.200 0.007 0.000 0.887 2 S HN 0.087 8.407 8.310 0.017 0.000 0.447 3 S N 0.716 116.423 115.700 0.012 0.000 2.545 3 S HA 0.072 4.547 4.470 0.009 0.000 0.275 3 S C -0.938 173.669 174.600 0.012 0.000 1.299 3 S CA -0.272 57.934 58.200 0.010 0.000 1.048 3 S CB 0.155 63.361 63.200 0.009 0.000 0.938 3 S HN -0.455 7.863 8.310 0.013 0.000 0.496 4 G N 2.113 110.920 108.800 0.011 0.000 2.466 4 G HA2 -0.212 3.754 3.960 0.010 0.000 0.316 4 G HA3 -0.212 3.756 3.960 0.014 0.000 0.316 4 G C -1.977 172.931 174.900 0.013 0.000 1.270 4 G CA -0.839 44.268 45.100 0.012 0.000 0.982 4 G HN -0.161 8.135 8.290 0.009 0.000 0.506 5 S N 0.594 116.302 115.700 0.014 0.000 2.611 5 S HA -0.055 4.423 4.470 0.012 0.000 0.317 5 S C 0.204 174.814 174.600 0.018 0.000 1.208 5 S CA 0.315 58.524 58.200 0.015 0.000 1.217 5 S CB -0.040 63.169 63.200 0.016 0.000 1.085 5 S HN -0.134 8.184 8.310 0.014 0.000 0.529 6 S N 6.515 122.223 115.700 0.015 0.000 2.558 6 S HA -0.188 4.292 4.470 0.015 0.000 0.293 6 S C 0.341 174.952 174.600 0.019 0.000 1.292 6 S CA 0.976 59.184 58.200 0.015 0.000 1.063 6 S CB 0.509 63.715 63.200 0.009 0.000 0.831 6 S HN -0.001 8.316 8.310 0.012 0.000 0.499 7 G N 2.860 111.673 108.800 0.022 0.000 2.315 7 G HA2 -0.072 3.900 3.960 0.021 0.000 0.197 7 G HA3 -0.072 3.907 3.960 0.032 0.000 0.197 7 G C -2.060 172.866 174.900 0.043 0.000 2.750 7 G CA -0.656 44.461 45.100 0.028 0.000 0.960 7 G HN 0.223 8.524 8.290 0.019 0.000 0.557 8 P HA 0.148 4.593 4.420 0.042 0.000 0.274 8 P C -1.359 175.974 177.300 0.056 0.000 1.260 8 P CA -0.979 62.128 63.100 0.011 0.000 0.793 8 P CB 0.722 32.383 31.700 -0.065 0.000 1.048 9 Y N -3.492 116.823 120.300 0.024 0.000 2.496 9 Y HA 0.264 4.829 4.550 0.025 0.000 0.331 9 Y C -1.093 174.832 175.900 0.042 0.000 1.140 9 Y CA -0.804 57.313 58.100 0.027 0.000 1.166 9 Y CB 1.348 39.820 38.460 0.019 0.000 1.249 9 Y HN -0.108 8.079 8.280 -0.155 0.000 0.479 10 N N 0.294 119.139 118.700 0.243 0.000 2.612 10 N HA -0.070 4.691 4.740 0.036 0.000 0.224 10 N C -0.628 175.050 175.510 0.279 0.000 1.051 10 N CA 0.116 53.265 53.050 0.164 0.000 0.889 10 N CB 0.803 39.360 38.487 0.117 0.000 1.449 10 N HN 0.107 8.670 8.380 0.306 0.000 0.442 11 K N 0.701 121.259 120.400 0.263 0.000 2.580 11 K HA -0.208 4.343 4.320 0.103 -0.169 0.278 11 K C 0.845 177.521 176.600 0.127 0.000 0.960 11 K CA 0.872 57.249 56.287 0.151 0.000 0.988 11 K CB 0.195 32.752 32.500 0.095 0.000 0.887 11 K HN -0.330 8.068 8.250 0.247 0.000 0.509 12 N N 0.566 119.257 118.700 -0.015 0.000 2.290 12 N HA -0.144 4.539 4.740 -0.094 0.000 0.179 12 N C -0.037 175.430 175.510 -0.071 0.000 1.016 12 N CA 1.305 54.299 53.050 -0.093 0.000 0.871 12 N CB 0.754 39.132 38.487 -0.182 0.000 0.987 12 N HN 0.620 8.996 8.380 -0.006 0.000 0.431 13 G N -3.459 105.311 108.800 -0.050 0.000 2.902 13 G HA2 -0.190 3.666 3.960 -0.173 0.000 0.215 13 G HA3 -0.190 3.634 3.960 -0.226 0.000 0.215 13 G C -0.844 173.959 174.900 -0.163 0.000 0.976 13 G CA -0.402 44.603 45.100 -0.158 0.000 0.794 13 G HN 0.113 8.425 8.290 0.036 0.000 0.557 14 F N 0.581 120.433 119.950 -0.163 0.000 2.532 14 F HA -0.090 4.347 4.527 -0.149 0.000 0.323 14 F C 0.053 175.792 175.800 -0.102 0.000 1.234 14 F CA 0.874 58.788 58.000 -0.143 0.000 1.323 14 F CB 1.253 40.162 39.000 -0.152 0.000 1.183 14 F HN -0.419 8.046 8.300 0.275 0.000 0.589 15 K N -1.635 118.836 120.400 0.119 0.000 2.533 15 K HA 0.228 4.570 4.320 0.037 0.000 0.272 15 K C -1.519 175.109 176.600 0.046 0.000 0.985 15 K CA -1.606 54.708 56.287 0.045 0.000 0.876 15 K CB 3.584 36.081 32.500 -0.005 0.000 1.452 15 K HN -0.479 7.878 8.250 0.179 0.000 0.439 16 V N 1.118 121.041 119.914 0.014 0.000 2.389 16 V HA -0.049 4.069 4.120 -0.004 0.000 0.264 16 V C 0.923 177.021 176.094 0.007 0.000 1.049 16 V CA 0.691 62.992 62.300 0.001 0.000 0.932 16 V CB -0.922 30.892 31.823 -0.014 0.000 1.011 16 V HN 0.319 8.514 8.190 0.008 0.000 0.475 17 G N 6.135 114.947 108.800 0.019 0.000 2.551 17 G HA2 -0.170 3.803 3.960 0.021 0.000 0.186 17 G HA3 -0.170 3.796 3.960 0.010 0.000 0.186 17 G C -1.501 173.422 174.900 0.038 0.000 1.002 17 G CA -0.093 45.020 45.100 0.021 0.000 0.723 17 G HN 0.247 8.553 8.290 0.026 0.000 0.481 18 M N 0.834 120.468 119.600 0.058 0.000 2.146 18 M HA 0.247 4.761 4.480 0.057 0.000 0.357 18 M C -0.970 175.415 176.300 0.142 0.000 1.261 18 M CA 0.159 55.507 55.300 0.080 0.000 1.106 18 M CB 0.933 33.574 32.600 0.068 0.000 1.612 18 M HN -0.904 7.420 8.290 0.057 0.000 0.470 19 K N 2.780 123.285 120.400 0.175 0.000 2.107 19 K HA 0.454 5.048 4.320 0.281 -0.106 0.251 19 K C -0.107 176.658 176.600 0.276 0.000 1.012 19 K CA 0.078 56.545 56.287 0.301 0.000 0.920 19 K CB 1.341 34.163 32.500 0.537 0.000 1.033 19 K HN 0.400 8.732 8.250 0.136 0.000 0.478 20 L N -6.212 115.223 121.223 0.354 0.000 3.079 20 L HA 0.428 4.832 4.340 0.106 0.000 0.278 20 L C -2.763 174.285 176.870 0.296 0.000 1.026 20 L CA -0.261 54.728 54.840 0.248 0.000 0.963 20 L CB 3.200 45.444 42.059 0.309 0.000 1.526 20 L HN 0.277 8.773 8.230 0.442 0.000 0.397 21 E N -2.052 118.251 120.200 0.171 0.000 2.199 21 E HA 0.705 5.351 4.350 0.287 -0.124 0.269 21 E C -0.286 176.384 176.600 0.117 0.000 0.899 21 E CA -1.411 55.111 56.400 0.202 0.000 0.772 21 E CB 3.308 33.134 29.700 0.211 0.000 1.155 21 E HN 0.511 8.893 8.360 0.038 0.000 0.408 22 G N 0.241 109.154 108.800 0.189 0.000 3.022 22 G HA2 0.772 4.811 3.960 0.133 0.000 0.284 22 G HA3 0.772 4.831 3.960 0.166 0.000 0.284 22 G C -2.897 172.172 174.900 0.283 0.000 1.375 22 G CA -1.205 44.009 45.100 0.190 0.000 0.902 22 G HN 0.669 9.094 8.290 0.224 0.000 0.538 23 V N -0.458 119.557 119.914 0.167 0.000 2.667 23 V HA 0.622 4.891 4.120 -0.023 -0.163 0.308 23 V C -0.473 175.636 176.094 0.025 0.000 1.048 23 V CA -2.283 60.033 62.300 0.026 0.000 0.928 23 V CB 3.054 34.831 31.823 -0.076 0.000 1.004 23 V HN 0.026 8.290 8.190 0.124 0.000 0.444 24 D N 6.021 126.418 120.400 -0.004 0.000 2.255 24 D HA 0.311 5.080 4.640 0.215 0.000 0.249 24 D C -0.336 175.907 176.300 -0.095 0.000 1.078 24 D CA -2.538 51.484 54.000 0.037 0.000 0.896 24 D CB -0.252 40.544 40.800 -0.005 0.000 1.194 24 D HN -0.089 8.229 8.370 -0.087 0.000 0.429 25 P HA -0.034 4.271 4.420 -0.193 0.000 0.230 25 P C -0.473 176.725 177.300 -0.169 0.000 1.158 25 P CA 1.398 64.396 63.100 -0.170 0.000 0.769 25 P CB 0.074 31.678 31.700 -0.160 0.000 0.807 26 E N -4.325 115.752 120.200 -0.205 0.000 2.474 26 E HA -0.055 4.103 4.350 -0.320 0.000 0.194 26 E C -0.771 175.484 176.600 -0.576 0.000 1.041 26 E CA 0.212 56.397 56.400 -0.359 0.000 0.874 26 E CB 0.445 29.924 29.700 -0.368 0.000 0.914 26 E HN 0.504 8.701 8.360 -0.168 0.062 0.498 27 H N -2.247 116.745 119.070 -0.129 0.000 3.140 27 H HA 0.153 4.639 4.556 -0.116 0.000 0.336 27 H C -1.797 173.422 175.328 -0.181 0.000 1.142 27 H CA -0.211 55.751 56.048 -0.143 0.000 1.308 27 H CB 1.983 31.651 29.762 -0.156 0.000 1.970 27 H HN -0.597 7.430 8.280 -0.127 0.177 0.521 28 Q N 0.399 120.188 119.800 -0.019 0.000 2.247 28 Q HA 0.105 4.357 4.340 -0.147 0.000 0.205 28 Q C 0.098 175.967 176.000 -0.219 0.000 0.896 28 Q CA 0.348 56.083 55.803 -0.114 0.000 0.950 28 Q CB 0.395 29.098 28.738 -0.057 0.000 1.054 28 Q HN 0.315 8.612 8.270 0.046 0.000 0.482 29 S N -3.533 112.009 115.700 -0.263 0.000 2.593 29 S HA 0.087 4.339 4.470 -0.363 0.000 0.235 29 S C -0.827 173.476 174.600 -0.496 0.000 1.059 29 S CA 0.307 58.300 58.200 -0.344 0.000 0.953 29 S CB 1.742 64.816 63.200 -0.211 0.000 0.897 29 S HN 0.071 8.176 8.310 -0.175 0.100 0.507 30 V N 3.809 123.458 119.914 -0.442 0.000 2.461 30 V HA -0.131 3.672 4.120 -0.529 0.000 0.275 30 V C -2.065 173.754 176.094 -0.460 0.000 1.047 30 V CA 0.155 62.167 62.300 -0.481 0.000 0.955 30 V CB 0.379 31.973 31.823 -0.382 0.000 0.988 30 V HN -0.704 7.362 8.190 -0.304 -0.058 0.471 31 Y N 6.307 126.569 120.300 -0.063 0.000 2.328 31 Y HA 0.529 5.311 4.550 0.080 -0.183 0.337 31 Y C -0.725 175.261 175.900 0.142 0.000 0.966 31 Y CA -1.194 56.963 58.100 0.094 0.000 1.136 31 Y CB 1.091 39.676 38.460 0.208 0.000 1.170 31 Y HN 0.319 8.567 8.280 -0.055 0.000 0.470 32 C N 2.320 121.799 119.300 0.300 0.000 2.529 32 C HA 0.611 5.210 4.460 0.233 0.000 0.329 32 C C -1.688 173.444 174.990 0.238 0.000 1.194 32 C CA -3.276 55.900 59.018 0.264 0.000 1.779 32 C CB 3.433 31.373 27.740 0.334 0.000 2.322 32 C HN 0.266 8.674 8.230 0.296 0.000 0.500 33 V N 4.722 124.725 119.914 0.149 0.000 2.649 33 V HA 0.326 4.754 4.120 0.309 -0.123 0.292 33 V C -2.096 174.038 176.094 0.066 0.000 1.055 33 V CA 0.315 62.709 62.300 0.157 0.000 1.023 33 V CB 0.938 32.746 31.823 -0.026 0.000 0.992 33 V HN 0.385 8.611 8.190 0.060 0.000 0.480 34 L N 6.999 128.274 121.223 0.087 0.000 2.376 34 L HA 0.838 5.246 4.340 -0.137 -0.150 0.258 34 L C -1.407 175.510 176.870 0.079 0.000 1.013 34 L CA -1.437 53.364 54.840 -0.065 0.000 0.822 34 L CB 4.530 46.422 42.059 -0.278 0.000 1.388 34 L HN 0.873 9.233 8.230 0.216 0.000 0.413 35 T N 1.537 116.124 114.554 0.056 0.000 2.848 35 T HA 0.283 4.719 4.350 0.144 0.000 0.285 35 T C -0.408 174.300 174.700 0.013 0.000 0.995 35 T CA -0.772 61.394 62.100 0.110 0.000 0.970 35 T CB 2.330 71.307 68.868 0.182 0.000 0.976 35 T HN -0.083 8.157 8.240 0.001 0.000 0.441 36 V N 6.273 126.190 119.914 0.005 0.000 2.539 36 V HA -0.355 3.864 4.120 -0.163 -0.197 0.300 36 V C -0.182 175.849 176.094 -0.105 0.000 1.019 36 V CA 1.188 63.443 62.300 -0.075 0.000 1.160 36 V CB -1.543 30.275 31.823 -0.008 0.000 0.901 36 V HN -0.028 8.200 8.190 0.064 0.000 0.481 37 A N 7.860 130.563 122.820 -0.194 0.000 2.229 37 A HA 0.265 4.502 4.320 -0.138 0.000 0.211 37 A C -0.965 176.510 177.584 -0.182 0.000 1.193 37 A CA -0.030 51.898 52.037 -0.181 0.000 0.879 37 A CB 1.808 20.693 19.000 -0.192 0.000 0.911 37 A HN 0.105 8.083 8.150 -0.286 0.000 0.492 38 E N -3.398 116.640 120.200 -0.271 0.000 2.392 38 E HA 0.158 4.456 4.350 -0.087 0.000 0.281 38 E C -2.702 173.739 176.600 -0.265 0.000 1.088 38 E CA -0.329 55.950 56.400 -0.201 0.000 0.850 38 E CB 3.506 33.141 29.700 -0.109 0.000 1.267 38 E HN -0.634 7.515 8.360 -0.353 0.000 0.438 39 V N 2.446 122.339 119.914 -0.034 0.000 2.760 39 V HA 0.356 4.455 4.120 -0.035 0.000 0.309 39 V C -1.339 174.884 176.094 0.215 0.000 1.077 39 V CA -1.516 60.811 62.300 0.044 0.000 0.910 39 V CB 2.063 33.907 31.823 0.035 0.000 1.008 39 V HN 0.178 8.390 8.190 0.038 0.000 0.424 40 C N 3.971 123.464 119.300 0.321 0.000 3.275 40 C HA 0.065 4.629 4.460 0.173 0.000 0.345 40 C C -0.667 174.451 174.990 0.213 0.000 1.257 40 C CA -0.390 58.781 59.018 0.256 0.000 1.203 40 C CB 2.954 30.843 27.740 0.248 0.000 1.492 40 C HN 0.076 8.510 8.230 0.340 0.000 0.484 41 G N 2.195 111.074 108.800 0.132 0.000 2.564 41 G HA2 -0.336 3.696 3.960 0.121 0.000 0.309 41 G HA3 -0.336 3.682 3.960 0.097 0.000 0.309 41 G C -1.471 173.533 174.900 0.173 0.000 1.320 41 G CA 0.981 46.158 45.100 0.130 0.000 0.941 41 G HN 0.183 8.539 8.290 0.110 0.000 0.543 42 Y N 3.128 123.471 120.300 0.071 0.000 2.740 42 Y HA 0.008 4.616 4.550 0.096 0.000 0.356 42 Y C -1.193 174.758 175.900 0.085 0.000 1.101 42 Y CA 0.616 58.762 58.100 0.076 0.000 1.477 42 Y CB -0.622 37.866 38.460 0.046 0.000 1.296 42 Y HN 0.140 8.577 8.280 0.263 0.000 0.507 43 R N -2.293 118.310 120.500 0.171 0.000 2.795 43 R HA 0.661 5.151 4.340 0.096 -0.092 0.268 43 R C -2.299 174.115 176.300 0.190 0.000 1.041 43 R CA -1.650 54.574 56.100 0.207 0.000 0.927 43 R CB 5.545 36.059 30.300 0.356 0.000 1.235 43 R HN -0.284 7.979 8.270 0.184 0.118 0.463 44 I N -6.304 114.274 120.570 0.013 0.000 2.769 44 I HA 0.491 4.472 4.170 -0.314 0.000 0.298 44 I C -2.433 173.221 176.117 -0.771 0.000 1.128 44 I CA -1.752 59.316 61.300 -0.386 0.000 1.031 44 I CB 3.900 41.480 38.000 -0.700 0.000 1.235 44 I HN -0.026 8.208 8.210 0.040 0.000 0.423 45 K N 3.002 122.621 120.400 -1.301 0.000 2.297 45 K HA 0.071 3.223 4.320 -1.947 0.000 0.286 45 K C -1.260 174.893 176.600 -0.746 0.000 1.053 45 K CA -0.379 55.023 56.287 -1.475 0.000 0.940 45 K CB 1.148 32.816 32.500 -1.387 0.000 1.019 45 K HN 0.495 7.997 8.250 -1.083 0.098 0.475 46 L N 5.796 126.613 121.223 -0.676 0.000 2.305 46 L HA 0.258 4.331 4.340 -0.446 0.000 0.284 46 L C -1.987 174.471 176.870 -0.687 0.000 1.013 46 L CA -1.326 53.140 54.840 -0.624 0.000 0.819 46 L CB 0.830 42.474 42.059 -0.692 0.000 1.227 46 L HN 0.312 8.106 8.230 -0.727 0.000 0.417 47 H N 4.650 123.400 119.070 -0.533 0.000 2.533 47 H HA 0.321 4.960 4.556 -0.388 -0.316 0.343 47 H C -1.775 173.324 175.328 -0.382 0.000 1.160 47 H CA -2.265 53.554 56.048 -0.381 0.000 1.218 47 H CB 3.648 33.307 29.762 -0.173 0.000 1.566 47 H HN -0.012 8.116 8.280 -0.253 0.000 0.522 48 F N 3.339 122.708 119.950 -0.968 0.000 2.350 48 F HA 0.129 4.442 4.527 -0.356 0.000 0.365 48 F C -0.270 175.213 175.800 -0.528 0.000 1.122 48 F CA -1.235 56.419 58.000 -0.578 0.000 1.139 48 F CB 0.431 39.176 39.000 -0.425 0.000 1.220 48 F HN -0.202 7.668 8.300 -0.950 -0.141 0.499 49 D N 4.586 124.965 120.400 -0.035 0.000 2.554 49 D HA -0.331 4.428 4.640 0.200 0.000 0.251 49 D C 0.569 176.924 176.300 0.091 0.000 1.213 49 D CA 1.954 55.992 54.000 0.063 0.000 0.900 49 D CB 0.366 41.130 40.800 -0.061 0.000 1.135 49 D HN -0.337 8.017 8.370 -0.027 0.000 0.522 50 G N 4.513 113.393 108.800 0.134 0.000 2.345 50 G HA2 -0.428 3.563 3.960 0.051 0.000 0.218 50 G HA3 -0.428 3.504 3.960 -0.048 0.000 0.218 50 G C -0.255 174.649 174.900 0.006 0.000 1.058 50 G CA 0.066 45.188 45.100 0.036 0.000 0.632 50 G HN 0.179 8.623 8.290 0.257 0.000 0.508 51 Y N 0.842 121.174 120.300 0.055 0.000 2.230 51 Y HA 0.015 4.631 4.550 0.109 0.000 0.354 51 Y C -0.711 175.330 175.900 0.237 0.000 1.343 51 Y CA -0.077 58.090 58.100 0.110 0.000 1.693 51 Y CB 0.700 39.196 38.460 0.060 0.000 1.553 51 Y HN -0.123 8.188 8.280 0.360 0.186 0.599 52 S N -2.176 113.832 115.700 0.512 0.000 2.610 52 S HA -0.042 4.595 4.470 0.279 0.000 0.273 52 S C 1.435 176.217 174.600 0.302 0.000 1.274 52 S CA -0.907 57.478 58.200 0.309 0.000 1.023 52 S CB 1.219 64.464 63.200 0.076 0.000 0.962 52 S HN 0.031 8.785 8.310 0.740 0.000 0.523 53 D N 4.811 125.341 120.400 0.217 0.000 2.097 53 D HA -0.209 4.965 4.640 0.452 -0.263 0.195 53 D C 1.611 177.953 176.300 0.070 0.000 0.989 53 D CA 3.367 57.486 54.000 0.197 0.000 0.827 53 D CB -0.156 40.672 40.800 0.047 0.000 0.966 53 D HN 0.437 8.893 8.370 0.143 0.000 0.456 54 C N -2.588 116.652 119.300 -0.100 0.000 2.397 54 C HA -0.383 4.038 4.460 -0.067 0.000 0.282 54 C C 0.304 175.220 174.990 -0.123 0.000 1.252 54 C CA 1.792 60.696 59.018 -0.189 0.000 1.811 54 C CB -0.780 26.726 27.740 -0.390 0.000 2.027 54 C HN -0.332 7.826 8.230 -0.121 0.000 0.503 55 Y N 0.012 120.398 120.300 0.142 0.000 2.775 55 Y HA -0.005 4.631 4.550 0.142 0.000 0.349 55 Y C -0.938 175.057 175.900 0.159 0.000 1.094 55 Y CA -0.340 57.849 58.100 0.149 0.000 1.467 55 Y CB -1.142 37.384 38.460 0.111 0.000 1.272 55 Y HN -0.780 7.265 8.280 -0.130 0.157 0.515 56 D N -0.053 120.455 120.400 0.180 0.000 2.163 56 D HA 0.252 4.822 4.640 -0.268 -0.092 0.248 56 D C -0.776 175.554 176.300 0.050 0.000 1.035 56 D CA -0.482 53.493 54.000 -0.042 0.000 0.872 56 D CB 2.123 42.898 40.800 -0.042 0.000 1.183 56 D HN -0.540 7.814 8.370 0.160 0.112 0.445 57 F N -0.352 119.628 119.950 0.051 0.000 2.588 57 F HA 0.475 5.165 4.527 0.271 0.000 0.314 57 F C -1.603 174.224 175.800 0.044 0.000 1.069 57 F CA -2.196 55.883 58.000 0.131 0.000 0.931 57 F CB 2.033 41.096 39.000 0.105 0.000 1.260 57 F HN -0.284 7.397 8.300 -1.033 0.000 0.465 58 W N 0.896 122.358 121.300 0.270 0.000 2.361 58 W HA 0.610 5.527 4.660 0.068 -0.216 0.309 58 W C 0.056 176.661 176.519 0.143 0.000 1.122 58 W CA -0.863 56.563 57.345 0.134 0.000 1.208 58 W CB 1.106 30.597 29.460 0.051 0.000 1.246 58 W HN -0.038 8.599 8.180 0.761 0.000 0.490 59 V N -1.159 118.895 119.914 0.232 0.000 3.193 59 V HA 0.348 4.540 4.120 0.121 0.000 0.320 59 V C -1.641 174.493 176.094 0.066 0.000 1.112 59 V CA -3.672 58.701 62.300 0.120 0.000 1.026 59 V CB 2.518 34.384 31.823 0.071 0.000 1.128 59 V HN 0.019 8.267 8.190 0.096 0.000 0.452 60 N N 0.214 118.943 118.700 0.049 0.000 2.442 60 N HA -0.109 4.708 4.740 0.128 0.000 0.265 60 N C 1.184 176.700 175.510 0.010 0.000 1.138 60 N CA 0.879 53.976 53.050 0.078 0.000 0.956 60 N CB -0.082 38.462 38.487 0.096 0.000 1.067 60 N HN 0.121 8.524 8.380 0.040 0.000 0.474 61 A N 3.873 126.680 122.820 -0.022 0.000 2.042 61 A HA -0.387 3.750 4.320 -0.305 0.000 0.222 61 A C -0.734 176.857 177.584 0.011 0.000 1.167 61 A CA 2.823 54.781 52.037 -0.132 0.000 0.649 61 A CB -0.140 18.665 19.000 -0.325 0.000 0.809 61 A HN -0.122 8.060 8.150 0.054 0.000 0.457 62 D N -6.213 114.240 120.400 0.089 0.000 2.892 62 D HA 0.033 4.712 4.640 0.065 0.000 0.291 62 D C -1.313 175.041 176.300 0.091 0.000 1.341 62 D CA -2.321 51.744 54.000 0.108 0.000 0.844 62 D CB -0.303 40.610 40.800 0.188 0.000 1.093 62 D HN -0.353 8.068 8.370 0.155 0.042 0.480 63 A N -0.151 122.705 122.820 0.060 0.000 2.313 63 A HA -0.025 4.322 4.320 0.046 0.000 0.261 63 A C -1.064 176.522 177.584 0.004 0.000 1.090 63 A CA 0.396 52.454 52.037 0.035 0.000 0.807 63 A CB 1.462 20.471 19.000 0.015 0.000 1.055 63 A HN -0.124 7.935 8.150 0.045 0.117 0.492 64 L N -1.717 119.498 121.223 -0.014 0.000 2.316 64 L HA 0.350 4.882 4.340 -0.071 -0.234 0.207 64 L C 0.448 177.210 176.870 -0.179 0.000 1.070 64 L CA 0.807 55.619 54.840 -0.047 0.000 0.820 64 L CB 0.318 42.417 42.059 0.066 0.000 0.992 64 L HN 0.135 8.371 8.230 0.009 0.000 0.466 65 D N -2.129 118.232 120.400 -0.064 0.000 2.123 65 D HA -0.268 4.462 4.640 0.149 0.000 0.196 65 D C 0.280 176.467 176.300 -0.187 0.000 0.992 65 D CA 1.913 55.917 54.000 0.007 0.000 0.833 65 D CB -0.668 40.170 40.800 0.063 0.000 0.954 65 D HN -0.447 7.912 8.370 -0.018 0.000 0.455 66 I N -3.911 116.522 120.570 -0.229 0.000 2.692 66 I HA 0.024 4.345 4.170 -0.113 -0.218 0.284 66 I C -1.739 173.957 176.117 -0.702 0.000 1.159 66 I CA 0.079 61.256 61.300 -0.205 0.000 1.423 66 I CB 0.769 38.826 38.000 0.095 0.000 1.380 66 I HN -0.813 7.317 8.210 -0.133 0.000 0.580 67 H N 3.661 122.387 119.070 -0.572 0.000 3.012 67 H HA 0.523 4.196 4.556 -1.472 0.000 0.367 67 H C -2.435 172.276 175.328 -1.029 0.000 1.211 67 H CA -1.760 53.590 56.048 -1.164 0.000 1.139 67 H CB 3.694 32.378 29.762 -1.797 0.000 1.838 67 H HN 0.831 8.810 8.280 -0.322 0.107 0.550 68 P HA -0.004 4.170 4.420 -0.409 0.000 0.272 68 P C -1.529 175.582 177.300 -0.316 0.000 1.230 68 P CA -0.004 62.748 63.100 -0.580 0.000 0.788 68 P CB 0.841 32.280 31.700 -0.434 0.000 0.949 69 V N -1.482 118.193 119.914 -0.398 0.000 2.953 69 V HA -0.464 3.497 4.120 -0.917 -0.391 0.304 69 V C 1.403 177.202 176.094 -0.490 0.000 1.138 69 V CA 1.995 63.839 62.300 -0.760 0.000 1.266 69 V CB -0.193 30.967 31.823 -1.104 0.000 0.923 69 V HN 0.218 8.212 8.190 -0.327 0.000 0.505 70 G N 3.353 111.838 108.800 -0.524 0.000 2.249 70 G HA2 -0.295 3.559 3.960 -0.176 0.000 0.273 70 G HA3 -0.295 3.524 3.960 -0.236 0.000 0.273 70 G C -0.626 174.219 174.900 -0.091 0.000 1.036 70 G CA 0.866 45.823 45.100 -0.238 0.000 0.824 70 G HN -0.002 7.838 8.290 -0.828 -0.047 0.504 71 W N -0.738 120.425 121.300 -0.228 0.000 2.633 71 W HA -0.077 4.446 4.660 -0.227 0.000 0.295 71 W C 0.306 176.710 176.519 -0.191 0.000 1.133 71 W CA 3.514 60.719 57.345 -0.232 0.000 1.490 71 W CB 1.359 30.649 29.460 -0.283 0.000 1.127 71 W HN -0.658 7.772 8.180 0.093 -0.194 0.538 72 C N -0.848 118.500 119.300 0.081 0.000 2.349 72 C HA -0.497 3.694 4.460 -0.448 0.000 0.274 72 C C 2.519 177.338 174.990 -0.285 0.000 1.178 72 C CA 4.237 63.180 59.018 -0.125 0.000 1.769 72 C CB -1.319 26.554 27.740 0.221 0.000 2.047 72 C HN 0.210 8.693 8.230 0.422 0.000 0.448 73 E N -2.261 117.859 120.200 -0.133 0.000 2.085 73 E HA -0.370 3.917 4.350 -0.105 0.000 0.194 73 E C 1.761 178.214 176.600 -0.245 0.000 0.994 73 E CA 3.551 59.870 56.400 -0.135 0.000 0.801 73 E CB -0.461 29.206 29.700 -0.055 0.000 0.743 73 E HN 0.269 8.611 8.360 -0.030 0.000 0.453 74 K N -1.536 118.672 120.400 -0.320 0.000 2.015 74 K HA -0.259 3.919 4.320 -0.237 0.000 0.216 74 K C 1.846 178.192 176.600 -0.423 0.000 1.052 74 K CA 2.619 58.697 56.287 -0.348 0.000 0.937 74 K CB -0.220 32.047 32.500 -0.388 0.000 0.719 74 K HN -0.476 7.512 8.250 -0.298 0.083 0.446 75 T N -4.881 109.264 114.554 -0.681 0.000 2.668 75 T HA -0.164 3.911 4.350 -0.458 0.000 0.262 75 T C 1.536 175.957 174.700 -0.466 0.000 1.045 75 T CA 1.718 63.450 62.100 -0.614 0.000 1.152 75 T CB 1.717 70.055 68.868 -0.883 0.000 0.864 75 T HN -0.402 7.254 8.240 -0.973 0.000 0.419 76 G N 2.078 110.587 108.800 -0.484 0.000 2.370 76 G HA2 -0.155 3.654 3.960 -0.253 0.000 0.225 76 G HA3 -0.155 3.588 3.960 -0.361 0.000 0.225 76 G C -1.475 173.180 174.900 -0.409 0.000 1.109 76 G CA -0.176 44.702 45.100 -0.372 0.000 0.871 76 G HN 0.006 7.970 8.290 -0.543 0.000 0.498 77 H N -0.407 118.580 119.070 -0.139 0.000 2.797 77 H HA 0.273 4.849 4.556 0.033 0.000 0.362 77 H C -1.590 173.776 175.328 0.064 0.000 1.183 77 H CA -1.251 54.797 56.048 0.000 0.000 1.197 77 H CB 4.117 33.916 29.762 0.062 0.000 1.835 77 H HN 0.039 8.080 8.280 -0.207 0.115 0.567 78 K N 1.404 121.991 120.400 0.312 0.000 2.316 78 K HA 0.051 4.479 4.320 0.180 0.000 0.267 78 K C -1.216 175.574 176.600 0.317 0.000 1.025 78 K CA -0.817 55.605 56.287 0.225 0.000 0.896 78 K CB -0.274 32.304 32.500 0.130 0.000 1.124 78 K HN 0.136 8.621 8.250 0.392 0.000 0.451 79 L N 6.942 128.359 121.223 0.323 0.000 2.426 79 L HA -0.115 4.547 4.340 0.536 0.000 0.271 79 L C -0.649 176.410 176.870 0.315 0.000 1.169 79 L CA 0.107 55.199 54.840 0.419 0.000 0.836 79 L CB 0.994 43.326 42.059 0.456 0.000 1.112 79 L HN 0.310 8.707 8.230 0.277 0.000 0.465 80 H N 5.340 124.524 119.070 0.190 0.000 2.489 80 H HA 0.403 5.017 4.556 0.097 0.000 0.322 80 H C -1.494 173.815 175.328 -0.032 0.000 1.091 80 H CA -2.091 54.014 56.048 0.095 0.000 1.291 80 H CB 0.944 30.762 29.762 0.094 0.000 1.436 80 H HN 0.064 8.688 8.280 0.573 0.000 0.480 81 P HA 0.094 4.057 4.420 -0.762 0.000 0.272 81 P C -1.926 175.265 177.300 -0.182 0.000 1.240 81 P CA -1.312 61.618 63.100 -0.282 0.000 0.791 81 P CB -0.835 30.827 31.700 -0.063 0.000 0.978 82 P HA -0.041 4.395 4.420 0.026 0.000 0.296 82 P C -0.802 176.538 177.300 0.068 0.000 1.295 82 P CA -0.982 62.055 63.100 -0.106 0.000 0.754 82 P CB 1.289 32.800 31.700 -0.315 0.000 1.311 83 K N 0.063 120.483 120.400 0.034 0.000 2.402 83 K HA -0.238 4.022 4.320 -0.101 0.000 0.285 83 K C 1.091 177.681 176.600 -0.015 0.000 1.054 83 K CA 0.769 56.957 56.287 -0.166 0.000 1.001 83 K CB -1.184 30.858 32.500 -0.764 0.000 0.946 83 K HN -0.513 7.762 8.250 0.043 0.000 0.473 84 G N 3.736 112.516 108.800 -0.034 0.000 2.256 84 G HA2 -0.333 3.566 3.960 -0.102 0.000 0.272 84 G HA3 -0.333 3.542 3.960 -0.142 0.000 0.272 84 G C -1.122 173.667 174.900 -0.185 0.000 1.076 84 G CA 0.117 45.158 45.100 -0.099 0.000 0.882 84 G HN 0.415 8.683 8.290 -0.037 0.000 0.497 85 Y N -1.556 118.699 120.300 -0.074 0.000 2.504 85 Y HA 0.048 4.581 4.550 -0.029 0.000 0.344 85 Y C -1.808 174.074 175.900 -0.030 0.000 1.023 85 Y CA -0.810 57.258 58.100 -0.054 0.000 1.020 85 Y CB 3.149 41.547 38.460 -0.103 0.000 1.282 85 Y HN -0.734 7.604 8.280 0.098 0.000 0.454 86 K N 1.821 122.313 120.400 0.153 0.000 2.095 86 K HA 0.184 4.545 4.320 0.069 0.000 0.252 86 K C 0.941 177.637 176.600 0.159 0.000 0.977 86 K CA -1.201 55.150 56.287 0.106 0.000 0.900 86 K CB 2.103 34.640 32.500 0.062 0.000 1.060 86 K HN 0.137 8.481 8.250 0.157 0.000 0.449 87 E N 5.188 125.450 120.200 0.104 0.000 2.106 87 E HA -0.390 4.075 4.350 0.192 0.000 0.192 87 E C 0.217 176.910 176.600 0.156 0.000 0.984 87 E CA 3.040 59.520 56.400 0.133 0.000 0.806 87 E CB -0.761 28.969 29.700 0.050 0.000 0.750 87 E HN 0.514 8.908 8.360 0.057 0.000 0.458 88 E N -2.232 118.031 120.200 0.105 0.000 2.152 88 E HA -0.241 4.160 4.350 0.085 0.000 0.192 88 E C 1.128 177.787 176.600 0.098 0.000 0.983 88 E CA 1.533 57.985 56.400 0.087 0.000 0.818 88 E CB -0.403 29.330 29.700 0.055 0.000 0.758 88 E HN 0.017 8.426 8.360 0.081 0.000 0.467 89 E N -0.946 119.330 120.200 0.125 0.000 2.042 89 E HA -0.150 4.255 4.350 0.090 0.000 0.189 89 E C 0.169 176.879 176.600 0.184 0.000 0.974 89 E CA 0.697 57.178 56.400 0.134 0.000 0.806 89 E CB 0.163 29.940 29.700 0.129 0.000 0.769 89 E HN -0.293 8.038 8.360 0.130 0.107 0.451 90 F N 3.071 123.080 119.950 0.097 0.000 2.514 90 F HA -0.226 4.320 4.527 0.032 0.000 0.399 90 F C -1.241 174.561 175.800 0.004 0.000 1.011 90 F CA 1.058 59.071 58.000 0.021 0.000 1.109 90 F CB 0.071 39.034 39.000 -0.061 0.000 0.980 90 F HN -0.268 8.148 8.300 0.380 0.112 0.538 91 N N 8.701 127.093 118.700 -0.512 0.000 2.626 91 N HA 0.224 4.796 4.740 -0.281 0.000 0.249 91 N C -0.302 174.927 175.510 -0.467 0.000 1.021 91 N CA -0.797 52.029 53.050 -0.373 0.000 0.886 91 N CB 0.236 38.659 38.487 -0.108 0.000 1.149 91 N HN 0.119 8.263 8.380 -0.393 0.000 0.517 92 W N 4.317 125.242 121.300 -0.625 0.000 2.287 92 W HA -0.671 3.745 4.660 -0.406 0.000 0.341 92 W C 0.922 177.345 176.519 -0.159 0.000 1.361 92 W CA 5.079 62.212 57.345 -0.353 0.000 1.241 92 W CB -0.259 29.109 29.460 -0.152 0.000 1.120 92 W HN 0.510 8.410 8.180 -0.467 0.000 0.468 93 Q N -3.711 116.191 119.800 0.170 0.000 2.103 93 Q HA -0.551 3.840 4.340 0.085 0.000 0.213 93 Q C 1.725 177.755 176.000 0.049 0.000 1.008 93 Q CA 3.171 59.024 55.803 0.083 0.000 0.879 93 Q CB -1.575 27.192 28.738 0.048 0.000 0.946 93 Q HN 0.271 8.660 8.270 0.198 0.000 0.413 94 T N 1.761 116.330 114.554 0.025 0.000 2.759 94 T HA -0.381 3.991 4.350 0.037 0.000 0.269 94 T C 1.915 176.668 174.700 0.088 0.000 1.042 94 T CA 4.134 66.255 62.100 0.035 0.000 1.140 94 T CB -0.379 68.498 68.868 0.014 0.000 0.864 94 T HN -0.570 7.606 8.240 0.002 0.066 0.455 95 Y N 2.205 122.454 120.300 -0.085 0.000 2.475 95 Y HA -0.145 4.387 4.550 -0.030 0.000 0.289 95 Y C 0.342 176.258 175.900 0.027 0.000 1.121 95 Y CA 1.146 59.211 58.100 -0.059 0.000 1.257 95 Y CB -0.199 38.157 38.460 -0.172 0.000 1.026 95 Y HN -0.149 8.044 8.280 0.058 0.121 0.555 96 L N -3.360 117.815 121.223 -0.080 0.000 2.446 96 L HA -0.285 3.875 4.340 -0.301 0.000 0.219 96 L C 1.684 178.513 176.870 -0.067 0.000 1.116 96 L CA 1.592 56.354 54.840 -0.129 0.000 0.844 96 L CB -0.595 41.467 42.059 0.005 0.000 0.970 96 L HN 0.436 8.436 8.230 0.039 0.254 0.457 97 K N -1.375 119.016 120.400 -0.015 0.000 2.242 97 K HA -0.055 4.260 4.320 -0.008 0.000 0.200 97 K C 2.468 179.075 176.600 0.012 0.000 1.050 97 K CA 2.361 58.649 56.287 0.001 0.000 0.981 97 K CB -0.795 31.715 32.500 0.016 0.000 0.795 97 K HN -0.112 7.991 8.250 0.008 0.151 0.477 98 T N 1.783 116.360 114.554 0.037 0.000 2.857 98 T HA -0.145 4.236 4.350 0.051 0.000 0.266 98 T C 0.856 175.585 174.700 0.048 0.000 1.048 98 T CA 2.959 65.097 62.100 0.063 0.000 1.139 98 T CB 0.262 69.203 68.868 0.122 0.000 0.874 98 T HN -0.477 7.793 8.240 0.050 0.000 0.455 99 C N 0.616 119.920 119.300 0.007 0.000 2.525 99 C HA 0.205 4.683 4.460 0.029 0.000 0.313 99 C C -1.937 173.025 174.990 -0.047 0.000 1.311 99 C CA -0.452 58.556 59.018 -0.017 0.000 1.725 99 C CB 1.277 28.974 27.740 -0.070 0.000 1.926 99 C HN -0.514 7.697 8.230 -0.032 0.000 0.595 100 K N -4.007 116.373 120.400 -0.034 0.000 3.034 100 K HA -0.451 3.910 4.320 -0.026 -0.057 0.255 100 K C -1.439 175.135 176.600 -0.043 0.000 0.903 100 K CA 1.053 57.322 56.287 -0.030 0.000 0.667 100 K CB -3.545 28.947 32.500 -0.013 0.000 1.335 100 K HN -0.704 7.340 8.250 -0.020 0.194 0.479 101 A N -0.817 121.957 122.820 -0.078 0.000 2.295 101 A HA 0.158 4.450 4.320 -0.046 0.000 0.318 101 A C -1.133 176.420 177.584 -0.052 0.000 1.134 101 A CA -0.635 51.359 52.037 -0.073 0.000 0.827 101 A CB 1.853 20.780 19.000 -0.122 0.000 1.136 101 A HN -0.628 7.432 8.150 -0.111 0.023 0.493 102 Q N 0.558 120.340 119.800 -0.031 0.000 2.341 102 Q HA 0.096 4.418 4.340 -0.029 0.000 0.268 102 Q C -0.519 175.469 176.000 -0.019 0.000 1.013 102 Q CA -1.823 53.964 55.803 -0.026 0.000 0.798 102 Q CB 2.359 31.081 28.738 -0.027 0.000 1.253 102 Q HN 0.287 8.542 8.270 -0.025 0.000 0.457 103 A N 4.541 127.341 122.820 -0.034 0.000 2.609 103 A HA -0.274 4.031 4.320 -0.025 0.000 0.232 103 A C -0.283 177.283 177.584 -0.031 0.000 1.041 103 A CA 0.371 52.372 52.037 -0.060 0.000 0.753 103 A CB 0.355 19.251 19.000 -0.174 0.000 0.966 103 A HN 0.551 8.677 8.150 -0.040 0.000 0.510 104 A N 5.371 128.199 122.820 0.015 0.000 2.555 104 A HA -0.021 4.302 4.320 0.005 0.000 0.233 104 A C -1.353 176.259 177.584 0.047 0.000 1.060 104 A CA -0.905 51.161 52.037 0.049 0.000 0.759 104 A CB -0.636 18.467 19.000 0.172 0.000 0.995 104 A HN -0.198 7.971 8.150 0.031 0.000 0.506 105 P HA 0.151 4.569 4.420 -0.003 0.000 0.272 105 P C 0.258 177.621 177.300 0.104 0.000 1.230 105 P CA -0.734 62.367 63.100 0.002 0.000 0.788 105 P CB 0.847 32.508 31.700 -0.065 0.000 0.949 106 K N -0.007 120.450 120.400 0.094 0.000 2.432 106 K HA -0.210 4.305 4.320 0.325 0.000 0.196 106 K C 1.367 178.054 176.600 0.144 0.000 1.038 106 K CA 2.404 58.797 56.287 0.178 0.000 0.986 106 K CB -0.577 31.979 32.500 0.093 0.000 0.782 106 K HN 0.333 8.607 8.250 0.040 0.000 0.485 107 S N -0.690 115.023 115.700 0.021 0.000 2.447 107 S HA -0.162 4.304 4.470 -0.007 0.000 0.233 107 S C 1.185 175.702 174.600 -0.140 0.000 1.006 107 S CA 2.563 60.736 58.200 -0.045 0.000 0.957 107 S CB -0.270 62.883 63.200 -0.077 0.000 0.773 107 S HN 0.136 8.389 8.310 0.000 0.056 0.507 108 L N 0.128 121.177 121.223 -0.289 0.000 2.291 108 L HA -0.130 3.874 4.340 -0.561 0.000 0.214 108 L C -0.725 175.707 176.870 -0.729 0.000 1.120 108 L CA 1.556 55.973 54.840 -0.704 0.000 0.799 108 L CB 0.375 41.628 42.059 -1.343 0.000 0.925 108 L HN -0.930 7.149 8.230 -0.194 0.033 0.446 109 F N -7.407 112.491 119.950 -0.087 0.000 2.855 109 F HA 0.239 4.760 4.527 -0.009 0.000 0.317 109 F C -0.356 175.453 175.800 0.015 0.000 1.169 109 F CA -2.118 55.870 58.000 -0.021 0.000 1.299 109 F CB -0.414 38.577 39.000 -0.015 0.000 0.962 109 F HN -0.799 7.405 8.300 0.116 0.165 0.506 110 E N 0.280 120.542 120.200 0.104 0.000 2.296 110 E HA -0.037 4.386 4.350 0.121 0.000 0.196 110 E C -0.527 176.124 176.600 0.084 0.000 1.143 110 E CA 0.309 56.764 56.400 0.091 0.000 1.145 110 E CB -0.788 28.939 29.700 0.045 0.000 1.215 110 E HN -0.687 7.610 8.360 0.014 0.071 0.447 111 N N -2.009 116.754 118.700 0.105 0.000 2.428 111 N HA -0.071 4.717 4.740 0.081 0.000 0.181 111 N C -0.251 175.324 175.510 0.107 0.000 1.028 111 N CA 1.762 54.870 53.050 0.096 0.000 0.877 111 N CB 0.756 39.299 38.487 0.094 0.000 1.064 111 N HN 0.116 8.453 8.380 0.135 0.125 0.434 112 Q N 1.712 121.595 119.800 0.137 0.000 2.278 112 Q HA 0.157 4.569 4.340 0.121 0.000 0.257 112 Q C -1.038 175.054 176.000 0.153 0.000 0.928 112 Q CA -0.300 55.591 55.803 0.147 0.000 0.932 112 Q CB 0.711 29.558 28.738 0.182 0.000 1.221 112 Q HN -0.141 8.224 8.270 0.158 0.000 0.434 113 N N 2.412 121.185 118.700 0.121 0.000 3.039 113 N HA 0.203 5.015 4.740 0.120 0.000 0.257 113 N C -1.308 174.252 175.510 0.083 0.000 1.497 113 N CA -0.362 52.750 53.050 0.104 0.000 0.861 113 N CB 2.057 40.595 38.487 0.085 0.000 1.479 113 N HN 0.167 8.611 8.380 0.108 0.000 0.547 114 I N 0.904 121.513 120.570 0.065 0.000 2.437 114 I HA 0.190 4.393 4.170 0.055 0.000 0.298 114 I C 0.278 176.420 176.117 0.042 0.000 0.984 114 I CA -0.807 60.523 61.300 0.051 0.000 1.214 114 I CB 0.376 38.399 38.000 0.038 0.000 1.365 114 I HN 0.145 8.393 8.210 0.063 0.000 0.469 115 T N 6.434 121.011 114.554 0.038 0.000 2.910 115 T HA 0.055 4.426 4.350 0.034 0.000 0.293 115 T C -0.191 174.527 174.700 0.028 0.000 1.015 115 T CA -0.433 61.687 62.100 0.033 0.000 1.094 115 T CB 0.648 69.535 68.868 0.032 0.000 0.968 115 T HN 0.048 8.311 8.240 0.039 0.000 0.521 116 V N 3.213 123.143 119.914 0.026 0.000 2.872 116 V HA -0.122 4.012 4.120 0.022 0.000 0.307 116 V C 0.782 176.891 176.094 0.025 0.000 1.072 116 V CA 0.021 62.335 62.300 0.024 0.000 1.148 116 V CB 0.738 32.574 31.823 0.021 0.000 0.954 116 V HN 0.080 8.286 8.190 0.027 0.000 0.490 117 I N 3.163 123.748 120.570 0.026 0.000 2.836 117 I HA 0.206 4.396 4.170 0.033 0.000 0.285 117 I C -0.702 175.435 176.117 0.034 0.000 1.174 117 I CA -1.560 59.760 61.300 0.033 0.000 1.405 117 I CB -0.264 37.758 38.000 0.037 0.000 1.385 117 I HN -0.005 8.219 8.210 0.024 0.000 0.594 118 P HA -0.089 4.351 4.420 0.033 0.000 0.239 118 P C -1.047 176.277 177.300 0.041 0.000 1.184 118 P CA 0.537 63.662 63.100 0.041 0.000 0.760 118 P CB 0.006 31.736 31.700 0.050 0.000 0.884 119 S N -4.380 111.344 115.700 0.040 0.000 3.858 119 S HA -0.314 4.172 4.470 0.026 0.000 0.356 119 S C 0.010 174.629 174.600 0.031 0.000 1.013 119 S CA 0.625 58.842 58.200 0.029 0.000 1.083 119 S CB -0.501 62.709 63.200 0.017 0.000 0.883 119 S HN -0.048 8.175 8.310 0.042 0.112 0.475 120 G N 0.382 109.220 108.800 0.064 0.000 2.478 120 G HA2 0.035 4.005 3.960 0.015 0.000 0.211 120 G HA3 0.035 4.090 3.960 0.158 0.000 0.211 120 G C -0.694 174.225 174.900 0.033 0.000 1.726 120 G CA 0.059 45.204 45.100 0.075 0.000 0.725 120 G HN -0.195 8.145 8.290 0.084 0.000 0.654 121 F N 0.787 120.737 119.950 0.000 0.000 2.370 121 F HA 0.205 4.731 4.527 -0.001 0.000 0.324 121 F C -0.247 175.552 175.800 -0.002 0.000 1.116 121 F CA -0.035 57.965 58.000 -0.001 0.000 1.123 121 F CB 1.393 40.392 39.000 -0.001 0.000 1.238 121 F HN -0.236 8.308 8.300 0.407 0.000 0.536 122 S N 1.673 117.463 115.700 0.149 0.000 2.736 122 S HA 0.161 4.684 4.470 0.089 0.000 0.285 122 S C -0.758 173.894 174.600 0.087 0.000 1.163 122 S CA -0.147 58.103 58.200 0.084 0.000 1.025 122 S CB 1.401 64.614 63.200 0.022 0.000 1.030 122 S HN 0.201 8.589 8.310 0.131 0.000 0.486 123 G N 3.908 112.753 108.800 0.075 0.000 2.389 123 G HA2 0.421 4.423 3.960 0.069 0.000 0.317 123 G HA3 0.421 4.411 3.960 0.050 0.000 0.317 123 G C -1.729 173.188 174.900 0.029 0.000 1.137 123 G CA -1.660 43.474 45.100 0.056 0.000 0.870 123 G HN 0.194 8.525 8.290 0.069 0.000 0.496 124 P HA 0.129 4.553 4.420 0.007 0.000 0.274 124 P C -0.781 176.520 177.300 0.002 0.000 1.260 124 P CA -0.760 62.346 63.100 0.009 0.000 0.793 124 P CB 0.942 32.647 31.700 0.009 0.000 1.048 125 S N 0.692 116.389 115.700 -0.004 0.000 2.532 125 S HA 0.194 4.657 4.470 -0.012 0.000 0.318 125 S C -0.260 174.333 174.600 -0.012 0.000 1.083 125 S CA -0.413 57.781 58.200 -0.011 0.000 1.131 125 S CB 0.577 63.769 63.200 -0.013 0.000 0.973 125 S HN -0.035 8.273 8.310 -0.003 0.000 0.468 126 S N 4.910 120.601 115.700 -0.014 0.000 2.564 126 S HA 0.103 4.566 4.470 -0.011 0.000 0.278 126 S C 0.362 174.951 174.600 -0.019 0.000 1.333 126 S CA 0.646 58.838 58.200 -0.015 0.000 1.048 126 S CB 0.713 63.904 63.200 -0.015 0.000 0.900 126 S HN 0.405 8.706 8.310 -0.015 0.000 0.505 127 G N 0.000 108.790 108.800 -0.016 0.000 5.446 127 G HA2 0.000 nan 3.960 nan 0.000 0.244 127 G HA3 0.000 3.949 3.960 -0.018 0.000 0.244 127 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 127 G HN 0.000 8.282 8.290 -0.013 0.000 0.925