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 2zoi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEHVAFGSED IENTLAKMDD GQLDGLAFGA IQLDGDGNIL QYNAAEGDIT DATA SEQUENCE GRDPKQVIGK NFFKDVAPCT DSPEFYGKFK EGVASGNLNT MFEYTFDYQM DATA SEQUENCE TPTKVKVHMK KALSGDSYWV FVKRV 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 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.113 176.300 -0.312 0.000 1.140 1 M CA 0.000 55.181 55.300 -0.198 0.000 0.988 1 M CB 0.000 32.507 32.600 -0.155 0.000 1.302 2 E N 2.677 122.739 120.200 -0.230 0.000 2.081 2 E HA 0.281 4.498 4.350 -0.221 0.000 0.281 2 E C -0.249 176.276 176.600 -0.126 0.000 0.986 2 E CA -0.407 55.875 56.400 -0.196 0.000 0.796 2 E CB 0.639 30.256 29.700 -0.139 0.000 1.085 2 E HN 0.038 nan 8.360 nan 0.000 0.398 3 H N 4.363 123.411 119.070 -0.037 0.000 2.705 3 H HA 0.227 4.772 4.556 -0.018 0.000 0.291 3 H C -0.096 175.226 175.328 -0.010 0.000 1.085 3 H CA -0.696 55.340 56.048 -0.019 0.000 1.357 3 H CB 0.203 29.960 29.762 -0.009 0.000 1.419 3 H HN 0.193 nan 8.280 nan 0.000 0.462 4 V N 5.995 125.999 119.914 0.151 0.000 2.711 4 V HA 0.170 4.334 4.120 0.073 0.000 0.304 4 V C -2.237 173.988 176.094 0.217 0.000 1.097 4 V CA -0.342 62.030 62.300 0.120 0.000 0.906 4 V CB 2.165 34.033 31.823 0.075 0.000 1.015 4 V HN -0.161 nan 8.190 nan 0.000 0.427 5 A N 4.682 127.565 122.820 0.105 0.000 2.309 5 A HA 0.318 4.745 4.320 0.179 0.000 0.298 5 A C -1.323 176.215 177.584 -0.077 0.000 1.165 5 A CA -1.132 50.956 52.037 0.084 0.000 0.821 5 A CB 1.700 20.707 19.000 0.012 0.000 1.102 5 A HN 0.372 8.546 8.150 0.039 0.000 0.500 6 F N 3.789 123.525 119.950 -0.356 0.000 2.608 6 F HA -0.317 3.360 4.527 -1.417 0.000 0.380 6 F C 1.079 176.620 175.800 -0.432 0.000 1.083 6 F CA 2.085 59.624 58.000 -0.769 0.000 1.266 6 F CB 0.575 39.213 39.000 -0.603 0.000 1.076 6 F HN 0.256 8.633 8.300 0.128 0.000 0.574 7 G N 5.022 113.310 108.800 -0.853 0.000 2.176 7 G HA2 -0.444 3.048 3.960 -0.780 0.000 0.253 7 G HA3 -0.444 3.283 3.960 -0.388 0.000 0.253 7 G C -0.815 173.902 174.900 -0.304 0.000 0.979 7 G CA -0.201 44.561 45.100 -0.564 0.000 0.641 7 G HN 0.366 7.936 8.290 -1.201 0.000 0.530 8 S N 0.425 115.966 115.700 -0.264 0.000 2.568 8 S HA -0.038 4.362 4.470 -0.118 0.000 0.282 8 S C 0.635 175.173 174.600 -0.104 0.000 1.338 8 S CA 0.412 58.522 58.200 -0.151 0.000 1.045 8 S CB 0.837 63.955 63.200 -0.136 0.000 0.873 8 S HN -0.506 7.541 8.310 -0.346 0.056 0.516 9 E N 2.084 122.245 120.200 -0.065 0.000 2.150 9 E HA -0.286 4.054 4.350 -0.017 0.000 0.193 9 E C -0.250 176.341 176.600 -0.015 0.000 0.985 9 E CA 2.785 59.167 56.400 -0.029 0.000 0.814 9 E CB 0.259 29.945 29.700 -0.023 0.000 0.752 9 E HN 0.571 8.893 8.360 -0.062 0.000 0.466 10 D N -5.786 114.596 120.400 -0.030 0.000 2.643 10 D HA 0.084 4.724 4.640 -0.000 0.000 0.244 10 D C -0.124 176.152 176.300 -0.040 0.000 1.257 10 D CA -1.293 52.696 54.000 -0.019 0.000 0.831 10 D CB -1.873 38.919 40.800 -0.012 0.000 1.043 10 D HN -0.133 8.197 8.370 -0.043 0.014 0.488 11 I N 0.374 120.896 120.570 -0.080 0.000 2.335 11 I HA -0.467 3.609 4.170 -0.158 0.000 0.251 11 I C 0.365 176.402 176.117 -0.133 0.000 1.129 11 I CA 3.481 64.682 61.300 -0.165 0.000 1.402 11 I CB 0.463 38.263 38.000 -0.334 0.000 1.069 11 I HN -0.771 7.319 8.210 -0.069 0.078 0.424 12 E N -1.183 119.000 120.200 -0.028 0.000 2.204 12 E HA -0.330 4.031 4.350 0.018 0.000 0.194 12 E C 1.369 178.016 176.600 0.077 0.000 0.989 12 E CA 2.799 59.241 56.400 0.070 0.000 0.824 12 E CB -1.215 28.596 29.700 0.185 0.000 0.756 12 E HN 0.488 8.831 8.360 0.001 0.017 0.477 13 N N 0.621 119.343 118.700 0.036 0.000 2.171 13 N HA -0.162 4.612 4.740 0.056 0.000 0.184 13 N C 2.000 177.520 175.510 0.018 0.000 1.021 13 N CA 2.657 55.727 53.050 0.034 0.000 0.854 13 N CB -0.087 38.411 38.487 0.020 0.000 0.994 13 N HN -0.252 8.015 8.380 0.016 0.123 0.426 14 T N 0.956 115.500 114.554 -0.018 0.000 2.777 14 T HA -0.201 4.142 4.350 -0.013 0.000 0.266 14 T C 1.092 175.773 174.700 -0.032 0.000 1.040 14 T CA 3.537 65.619 62.100 -0.030 0.000 1.141 14 T CB 0.141 68.977 68.868 -0.055 0.000 0.868 14 T HN -0.395 7.826 8.240 -0.032 0.000 0.444 15 L N -0.763 120.419 121.223 -0.068 0.000 2.492 15 L HA 0.019 4.315 4.340 -0.073 0.000 0.223 15 L C 0.673 177.609 176.870 0.110 0.000 1.132 15 L CA 0.583 55.379 54.840 -0.073 0.000 0.850 15 L CB -0.344 41.485 42.059 -0.384 0.000 0.966 15 L HN -0.040 8.129 8.230 -0.102 0.000 0.454 16 A N -0.335 122.568 122.820 0.137 0.000 2.070 16 A HA -0.288 4.185 4.320 0.254 0.000 0.220 16 A C 1.231 178.882 177.584 0.113 0.000 1.159 16 A CA 2.004 54.142 52.037 0.169 0.000 0.656 16 A CB -0.297 18.777 19.000 0.124 0.000 0.800 16 A HN -0.182 7.886 8.150 0.096 0.139 0.453 17 K N -1.793 118.651 120.400 0.072 0.000 2.426 17 K HA 0.110 4.461 4.320 0.050 0.000 0.193 17 K C 0.397 177.027 176.600 0.050 0.000 1.028 17 K CA -0.182 56.135 56.287 0.050 0.000 1.047 17 K CB 0.097 32.614 32.500 0.028 0.000 0.821 17 K HN 0.048 nan 8.250 nan 0.000 0.513 18 M N 3.106 122.746 119.600 0.067 0.000 2.188 18 M HA 0.051 4.550 4.480 0.033 0.000 0.357 18 M C -0.285 176.063 176.300 0.081 0.000 1.204 18 M CA -0.883 54.451 55.300 0.057 0.000 1.095 18 M CB 0.580 33.206 32.600 0.043 0.000 1.604 18 M HN -0.422 nan 8.290 nan 0.000 0.464 19 D N 3.756 124.189 120.400 0.054 0.000 2.478 19 D HA 0.059 4.742 4.640 0.070 0.000 0.269 19 D C 1.193 177.530 176.300 0.063 0.000 1.232 19 D CA -0.994 53.041 54.000 0.058 0.000 1.059 19 D CB 0.526 41.348 40.800 0.037 0.000 1.104 19 D HN 0.025 nan 8.370 nan 0.000 0.566 20 D N 0.465 120.900 120.400 0.060 0.000 2.178 20 D HA -0.189 4.503 4.640 0.088 0.000 0.201 20 D C 2.869 179.196 176.300 0.044 0.000 0.980 20 D CA 0.955 54.994 54.000 0.065 0.000 0.842 20 D CB -0.480 40.355 40.800 0.059 0.000 0.948 20 D HN 0.337 nan 8.370 nan 0.000 0.472 21 G N 0.433 109.250 108.800 0.028 0.000 2.402 21 G HA2 -0.240 3.728 3.960 0.014 0.000 0.216 21 G HA3 -0.240 3.725 3.960 0.009 0.000 0.216 21 G C 1.271 176.170 174.900 -0.002 0.000 1.162 21 G CA 0.235 45.343 45.100 0.013 0.000 0.777 21 G HN 0.157 nan 8.290 nan 0.000 0.539 22 Q N 1.359 121.158 119.800 -0.001 0.000 2.123 22 Q HA -0.235 4.083 4.340 -0.036 0.000 0.199 22 Q C 2.854 178.831 176.000 -0.038 0.000 0.966 22 Q CA 1.847 57.636 55.803 -0.023 0.000 0.845 22 Q CB 0.289 29.017 28.738 -0.017 0.000 0.907 22 Q HN -0.421 8.139 8.270 0.011 -0.283 0.439 23 L N 0.103 121.322 121.223 -0.006 0.000 2.127 23 L HA -0.288 4.015 4.340 -0.062 0.000 0.211 23 L C 2.026 178.867 176.870 -0.048 0.000 1.089 23 L CA 2.803 57.633 54.840 -0.016 0.000 0.757 23 L CB -0.336 41.766 42.059 0.072 0.000 0.899 23 L HN 0.164 8.408 8.230 0.023 0.000 0.434 24 D N -2.809 117.577 120.400 -0.022 0.000 2.350 24 D HA -0.119 4.508 4.640 -0.022 0.000 0.216 24 D C 1.138 177.402 176.300 -0.061 0.000 0.968 24 D CA 1.745 55.729 54.000 -0.027 0.000 0.894 24 D CB -0.487 40.313 40.800 0.000 0.000 0.909 24 D HN -0.469 7.786 8.370 -0.003 0.114 0.520 25 G N -2.995 105.754 108.800 -0.084 0.000 3.042 25 G HA2 0.035 3.946 3.960 -0.082 0.000 0.212 25 G HA3 0.035 3.935 3.960 -0.100 0.000 0.212 25 G C -0.109 174.698 174.900 -0.155 0.000 1.166 25 G CA -0.512 44.526 45.100 -0.103 0.000 0.767 25 G HN -0.387 7.667 8.290 -0.079 0.188 0.546 26 L N -0.804 120.278 121.223 -0.235 0.000 2.464 26 L HA -0.115 4.014 4.340 -0.351 0.000 0.264 26 L C -0.159 176.501 176.870 -0.351 0.000 1.199 26 L CA -0.300 54.289 54.840 -0.418 0.000 0.818 26 L CB 0.643 42.235 42.059 -0.779 0.000 1.102 26 L HN -0.872 7.173 8.230 -0.211 0.059 0.473 27 A N -0.537 122.083 122.820 -0.333 0.000 2.208 27 A HA -0.025 4.267 4.320 -0.045 0.000 0.209 27 A C -1.208 176.390 177.584 0.023 0.000 1.161 27 A CA 0.920 52.915 52.037 -0.070 0.000 0.782 27 A CB 0.962 20.021 19.000 0.098 0.000 0.816 27 A HN 0.576 8.503 8.150 -0.371 0.000 0.477 28 F N -6.587 113.397 119.950 0.057 0.000 2.629 28 F HA 0.202 4.763 4.527 0.056 0.000 0.316 28 F C -1.224 174.645 175.800 0.115 0.000 1.081 28 F CA -3.354 54.704 58.000 0.096 0.000 0.954 28 F CB 1.903 41.028 39.000 0.207 0.000 1.337 28 F HN -1.015 6.674 8.300 -0.898 0.072 0.474 29 G N -1.817 107.206 108.800 0.372 0.000 2.442 29 G HA2 -0.019 4.235 3.960 0.089 0.000 0.249 29 G HA3 -0.019 4.290 3.960 0.207 -0.225 0.249 29 G C -2.085 173.063 174.900 0.413 0.000 1.263 29 G CA -0.650 44.596 45.100 0.243 0.000 0.846 29 G HN 0.317 8.837 8.290 0.382 0.000 0.555 30 A N 4.779 127.731 122.820 0.220 0.000 2.408 30 A HA 0.868 5.646 4.320 0.484 -0.167 0.295 30 A C -2.163 175.502 177.584 0.134 0.000 1.040 30 A CA -1.110 51.133 52.037 0.344 0.000 0.707 30 A CB 3.317 22.560 19.000 0.405 0.000 1.235 30 A HN 0.342 8.846 8.150 0.049 -0.325 0.418 31 I N 2.515 123.144 120.570 0.098 0.000 2.465 31 I HA 0.427 4.771 4.170 0.012 -0.167 0.291 31 I C -1.847 174.267 176.117 -0.004 0.000 1.014 31 I CA -1.297 59.992 61.300 -0.018 0.000 1.093 31 I CB 3.939 41.813 38.000 -0.211 0.000 1.267 31 I HN 0.824 9.091 8.210 0.095 0.000 0.431 32 Q N 6.863 126.598 119.800 -0.109 0.000 2.293 32 Q HA 0.713 4.881 4.340 -0.547 -0.156 0.261 32 Q C -1.602 174.248 176.000 -0.251 0.000 0.960 32 Q CA -1.554 53.994 55.803 -0.425 0.000 0.882 32 Q CB 3.066 31.364 28.738 -0.733 0.000 1.275 32 Q HN 0.470 8.611 8.270 -0.028 0.112 0.445 33 L N 5.550 126.656 121.223 -0.195 0.000 2.342 33 L HA 0.973 5.494 4.340 -0.068 -0.222 0.271 33 L C -0.583 176.353 176.870 0.109 0.000 1.008 33 L CA -2.193 52.626 54.840 -0.035 0.000 0.818 33 L CB 3.061 45.121 42.059 0.002 0.000 1.296 33 L HN 0.951 9.048 8.230 -0.220 0.000 0.427 34 D N 0.651 121.139 120.400 0.146 0.000 2.447 34 D HA 0.392 5.292 4.640 0.167 -0.160 0.265 34 D C 2.047 178.625 176.300 0.464 0.000 1.250 34 D CA -1.777 52.356 54.000 0.222 0.000 1.046 34 D CB 0.626 41.496 40.800 0.117 0.000 1.095 34 D HN 0.104 8.533 8.370 0.098 0.000 0.555 35 G N -4.088 104.966 108.800 0.423 0.000 2.598 35 G HA2 -0.189 3.918 3.960 0.245 0.000 0.215 35 G HA3 -0.189 4.135 3.960 0.278 -0.197 0.215 35 G C -0.067 175.020 174.900 0.313 0.000 1.131 35 G CA 1.218 46.528 45.100 0.350 0.000 0.785 35 G HN 0.140 8.871 8.290 0.307 -0.256 0.539 36 D N -0.792 119.796 120.400 0.315 0.000 2.349 36 D HA 0.009 4.832 4.640 0.306 0.000 0.214 36 D C 0.056 176.573 176.300 0.361 0.000 1.063 36 D CA -0.246 53.934 54.000 0.300 0.000 0.847 36 D CB 0.983 41.891 40.800 0.180 0.000 0.933 36 D HN -0.608 8.078 8.370 0.264 -0.158 0.513 37 G N -1.461 107.576 108.800 0.395 0.000 2.157 37 G HA2 -0.422 3.540 3.960 0.004 0.000 0.239 37 G HA3 -0.422 3.709 3.960 0.286 0.000 0.239 37 G C -0.961 173.964 174.900 0.042 0.000 0.982 37 G CA 0.036 45.243 45.100 0.177 0.000 0.650 37 G HN -0.009 8.472 8.290 0.465 0.088 0.527 38 N N 0.680 119.424 118.700 0.074 0.000 2.530 38 N HA 0.180 5.081 4.740 -0.000 -0.161 0.273 38 N C -0.477 175.027 175.510 -0.011 0.000 1.173 38 N CA 0.272 53.334 53.050 0.020 0.000 0.967 38 N CB 1.287 39.794 38.487 0.033 0.000 1.109 38 N HN -0.229 8.533 8.380 0.129 -0.304 0.453 39 I N 1.521 122.077 120.570 -0.023 0.000 2.396 39 I HA -0.078 4.189 4.170 -0.052 -0.128 0.289 39 I C 0.329 176.437 176.117 -0.015 0.000 1.056 39 I CA 1.231 62.518 61.300 -0.022 0.000 1.365 39 I CB -0.514 37.493 38.000 0.011 0.000 1.407 39 I HN 0.581 8.779 8.210 -0.021 0.000 0.509 40 L N 8.054 129.258 121.223 -0.032 0.000 2.316 40 L HA 0.079 4.406 4.340 -0.021 0.000 0.207 40 L C 0.118 176.986 176.870 -0.005 0.000 1.070 40 L CA 1.160 55.980 54.840 -0.035 0.000 0.820 40 L CB 0.542 42.551 42.059 -0.084 0.000 0.992 40 L HN 1.040 9.129 8.230 -0.061 0.105 0.466 41 Q N -4.599 115.210 119.800 0.016 0.000 2.416 41 Q HA 0.271 4.671 4.340 0.100 0.000 0.281 41 Q C -2.165 173.950 176.000 0.192 0.000 1.067 41 Q CA -1.080 54.778 55.803 0.093 0.000 0.809 41 Q CB 4.756 33.555 28.738 0.102 0.000 1.418 41 Q HN -0.762 7.500 8.270 -0.015 0.000 0.411 42 Y N 2.198 122.533 120.300 0.058 0.000 2.313 42 Y HA 0.242 5.000 4.550 0.083 -0.158 0.320 42 Y C -2.099 173.848 175.900 0.077 0.000 1.171 42 Y CA -0.516 57.623 58.100 0.065 0.000 1.093 42 Y CB 2.817 41.299 38.460 0.037 0.000 1.224 42 Y HN 0.320 8.738 8.280 0.229 0.000 0.421 43 N N 5.677 124.388 118.700 0.019 0.000 2.447 43 N HA 0.220 5.139 4.740 0.109 -0.113 0.271 43 N C -0.330 175.217 175.510 0.061 0.000 1.226 43 N CA -1.843 51.241 53.050 0.056 0.000 0.980 43 N CB 2.427 40.924 38.487 0.017 0.000 1.206 43 N HN -0.148 8.139 8.380 -0.154 0.000 0.558 44 A N -0.838 122.015 122.820 0.056 0.000 1.933 44 A HA -0.302 4.082 4.320 0.106 0.000 0.218 44 A C 1.089 178.701 177.584 0.048 0.000 1.175 44 A CA 3.621 55.697 52.037 0.065 0.000 0.628 44 A CB -0.516 18.506 19.000 0.037 0.000 0.814 44 A HN 0.313 8.781 8.150 0.041 -0.294 0.444 45 A N -1.847 120.979 122.820 0.010 0.000 1.933 45 A HA -0.280 4.058 4.320 0.029 0.000 0.218 45 A C 1.805 179.414 177.584 0.042 0.000 1.175 45 A CA 2.558 54.606 52.037 0.019 0.000 0.628 45 A CB -0.961 18.034 19.000 -0.008 0.000 0.814 45 A HN 0.088 8.230 8.150 -0.014 0.000 0.444 46 E N -0.205 119.988 120.200 -0.012 0.000 2.047 46 E HA -0.325 4.052 4.350 0.045 0.000 0.191 46 E C 2.247 178.897 176.600 0.084 0.000 0.987 46 E CA 2.554 58.921 56.400 -0.056 0.000 0.799 46 E CB -0.503 28.924 29.700 -0.455 0.000 0.752 46 E HN -0.327 8.239 8.360 -0.048 -0.235 0.449 47 G N -1.788 107.120 108.800 0.181 0.000 2.450 47 G HA2 -0.342 3.910 3.960 0.387 0.000 0.220 47 G HA3 -0.342 3.801 3.960 0.266 -0.023 0.220 47 G C 1.478 176.474 174.900 0.159 0.000 1.130 47 G CA 2.146 47.410 45.100 0.273 0.000 0.760 47 G HN -0.292 8.079 8.290 0.135 0.000 0.557 48 D N 1.859 122.328 120.400 0.115 0.000 2.144 48 D HA -0.130 4.559 4.640 0.081 0.000 0.200 48 D C 1.636 177.995 176.300 0.099 0.000 0.978 48 D CA 2.546 56.599 54.000 0.089 0.000 0.833 48 D CB -0.338 40.500 40.800 0.065 0.000 0.961 48 D HN -0.320 8.020 8.370 0.103 0.092 0.470 49 I N -2.177 118.466 120.570 0.121 0.000 2.286 49 I HA -0.269 3.970 4.170 0.115 0.000 0.245 49 I C 1.655 177.876 176.117 0.173 0.000 1.104 49 I CA 2.779 64.165 61.300 0.144 0.000 1.397 49 I CB 0.585 38.689 38.000 0.173 0.000 1.072 49 I HN -0.418 7.754 8.210 0.122 0.111 0.417 50 T N -5.973 108.697 114.554 0.193 0.000 3.001 50 T HA 0.167 4.643 4.350 0.210 0.000 0.251 50 T C 1.194 175.974 174.700 0.133 0.000 1.040 50 T CA -0.268 61.949 62.100 0.195 0.000 0.985 50 T CB 1.735 70.737 68.868 0.223 0.000 1.011 50 T HN -0.293 8.065 8.240 0.197 0.000 0.509 51 G N 0.849 109.722 108.800 0.121 0.000 2.199 51 G HA2 -0.448 3.573 3.960 0.072 0.000 0.254 51 G HA3 -0.448 3.545 3.960 0.056 0.000 0.254 51 G C -0.261 174.680 174.900 0.067 0.000 0.982 51 G CA -0.126 45.021 45.100 0.078 0.000 0.632 51 G HN -0.045 8.326 8.290 0.134 0.000 0.529 52 R N 0.166 120.722 120.500 0.095 0.000 2.641 52 R HA -0.028 4.303 4.340 -0.015 0.000 0.269 52 R C -1.420 174.896 176.300 0.026 0.000 1.074 52 R CA -0.662 55.452 56.100 0.023 0.000 1.133 52 R CB 0.624 30.905 30.300 -0.032 0.000 1.029 52 R HN -0.539 7.755 8.270 0.154 0.069 0.488 53 D N 1.759 122.133 120.400 -0.043 0.000 2.316 53 D HA 0.183 4.837 4.640 0.024 0.000 0.245 53 D C -0.331 175.922 176.300 -0.077 0.000 1.171 53 D CA -2.795 51.191 54.000 -0.025 0.000 0.856 53 D CB 1.760 42.540 40.800 -0.033 0.000 1.090 53 D HN -0.132 8.190 8.370 -0.081 0.000 0.476 54 P HA -0.263 4.099 4.420 -0.097 0.000 0.216 54 P C 0.344 177.619 177.300 -0.042 0.000 1.150 54 P CA 1.748 64.873 63.100 0.040 0.000 0.843 54 P CB 0.539 32.380 31.700 0.234 0.000 0.787 55 K N -6.329 114.059 120.400 -0.019 0.000 2.217 55 K HA -0.209 4.107 4.320 -0.006 0.000 0.202 55 K C 2.380 178.945 176.600 -0.058 0.000 1.051 55 K CA 2.019 58.292 56.287 -0.023 0.000 0.952 55 K CB -1.146 31.349 32.500 -0.008 0.000 0.736 55 K HN -0.220 8.239 8.250 -0.004 -0.211 0.453 56 Q N -1.779 117.969 119.800 -0.086 0.000 2.389 56 Q HA -0.097 4.203 4.340 -0.066 0.000 0.204 56 Q C 1.444 177.366 176.000 -0.130 0.000 0.944 56 Q CA 2.065 57.813 55.803 -0.091 0.000 0.908 56 Q CB 0.487 29.176 28.738 -0.082 0.000 1.002 56 Q HN -0.508 7.757 8.270 -0.085 -0.046 0.493 57 V N -6.069 113.716 119.914 -0.215 0.000 3.506 57 V HA 0.016 4.022 4.120 -0.190 0.000 0.263 57 V C -0.773 175.216 176.094 -0.175 0.000 1.203 57 V CA -0.699 61.448 62.300 -0.256 0.000 1.133 57 V CB 0.317 31.839 31.823 -0.501 0.000 0.802 57 V HN -0.669 7.332 8.190 -0.247 0.041 0.459 58 I N 0.057 120.555 120.570 -0.121 0.000 2.683 58 I HA -0.605 3.639 4.170 -0.040 -0.098 0.286 58 I C 0.605 176.694 176.117 -0.047 0.000 1.175 58 I CA 1.818 63.086 61.300 -0.054 0.000 1.429 58 I CB -0.637 37.352 38.000 -0.018 0.000 1.371 58 I HN -0.956 7.136 8.210 -0.121 0.045 0.569 59 G N 5.766 114.546 108.800 -0.033 0.000 2.234 59 G HA2 -0.361 3.589 3.960 -0.017 0.000 0.235 59 G HA3 -0.361 3.583 3.960 -0.026 0.000 0.235 59 G C -0.782 174.099 174.900 -0.032 0.000 0.997 59 G CA -0.309 44.775 45.100 -0.027 0.000 0.623 59 G HN 0.569 8.843 8.290 -0.026 0.000 0.514 60 K N 0.405 120.775 120.400 -0.050 0.000 2.126 60 K HA -0.032 4.258 4.320 -0.049 0.000 0.257 60 K C -1.521 175.047 176.600 -0.052 0.000 1.007 60 K CA -0.554 55.698 56.287 -0.058 0.000 0.928 60 K CB 1.437 33.886 32.500 -0.085 0.000 1.013 60 K HN -0.352 7.781 8.250 -0.062 0.080 0.473 61 N N 0.832 119.496 118.700 -0.061 0.000 2.422 61 N HA 0.021 4.871 4.740 -0.037 -0.132 0.264 61 N C 0.855 176.279 175.510 -0.144 0.000 1.063 61 N CA 0.248 53.259 53.050 -0.065 0.000 0.959 61 N CB 1.488 39.950 38.487 -0.041 0.000 1.087 61 N HN -0.054 8.623 8.380 -0.065 -0.336 0.483 62 F N 8.188 127.895 119.950 -0.406 0.000 2.102 62 F HA -0.294 3.954 4.527 -0.466 0.000 0.298 62 F C 0.635 175.982 175.800 -0.755 0.000 1.105 62 F CA 4.320 61.934 58.000 -0.644 0.000 1.239 62 F CB 0.499 38.936 39.000 -0.939 0.000 0.991 62 F HN 0.801 9.049 8.300 -0.087 0.000 0.474 63 F N -4.038 115.668 119.950 -0.407 0.000 2.416 63 F HA -0.061 4.026 4.527 -0.734 0.000 0.296 63 F C 1.953 177.453 175.800 -0.501 0.000 1.099 63 F CA 2.323 59.942 58.000 -0.635 0.000 1.427 63 F CB -0.019 38.353 39.000 -1.046 0.000 1.079 63 F HN -0.562 7.642 8.300 -0.417 -0.153 0.536 64 K N -1.401 118.873 120.400 -0.210 0.000 2.128 64 K HA -0.125 4.102 4.320 -0.155 0.000 0.202 64 K C 0.669 177.144 176.600 -0.207 0.000 1.050 64 K CA 2.370 58.558 56.287 -0.165 0.000 0.966 64 K CB 0.409 32.858 32.500 -0.086 0.000 0.759 64 K HN -0.357 8.112 8.250 -0.171 -0.322 0.454 65 D N -2.620 117.644 120.400 -0.226 0.000 2.725 65 D HA 0.097 4.644 4.640 -0.155 0.000 0.269 65 D C 1.896 178.054 176.300 -0.235 0.000 1.018 65 D CA 2.258 56.146 54.000 -0.187 0.000 0.956 65 D CB 1.927 42.651 40.800 -0.128 0.000 1.141 65 D HN -0.258 7.969 8.370 -0.238 0.000 0.478 66 V N -0.894 118.830 119.914 -0.316 0.000 2.446 66 V HA -0.103 3.911 4.120 -0.176 0.000 0.244 66 V C 0.146 175.969 176.094 -0.453 0.000 1.039 66 V CA 2.358 64.468 62.300 -0.317 0.000 1.045 66 V CB 1.129 32.776 31.823 -0.294 0.000 0.681 66 V HN -0.464 7.517 8.190 -0.349 0.000 0.459 67 A N -1.816 120.536 122.820 -0.780 0.000 3.297 67 A HA 0.529 4.482 4.320 -0.611 0.000 0.304 67 A C -2.577 174.573 177.584 -0.724 0.000 0.963 67 A CA -2.158 49.334 52.037 -0.909 0.000 0.935 67 A CB -0.212 17.740 19.000 -1.747 0.000 1.093 67 A HN -0.152 7.512 8.150 -0.810 0.000 0.480 68 P HA 0.009 4.355 4.420 -0.385 -0.157 0.222 68 P C 0.900 178.029 177.300 -0.284 0.000 1.147 68 P CA 2.123 64.940 63.100 -0.472 0.000 0.790 68 P CB -0.171 31.153 31.700 -0.625 0.000 0.780 69 C N -6.495 112.670 119.300 -0.226 0.000 2.449 69 C HA -0.096 4.383 4.460 0.032 0.000 0.283 69 C C 1.190 176.275 174.990 0.159 0.000 1.453 69 C CA 0.214 59.246 59.018 0.022 0.000 1.779 69 C CB -1.760 26.065 27.740 0.143 0.000 1.779 69 C HN 0.113 8.124 8.230 -0.313 0.031 0.546 70 T N -4.575 109.923 114.554 -0.093 0.000 3.107 70 T HA -0.100 4.262 4.350 0.019 0.000 0.249 70 T C -0.365 174.375 174.700 0.068 0.000 1.096 70 T CA 0.136 62.125 62.100 -0.186 0.000 1.012 70 T CB 0.935 69.243 68.868 -0.933 0.000 0.977 70 T HN -0.366 7.524 8.240 -0.292 0.174 0.527 71 D N 3.182 123.618 120.400 0.060 0.000 2.470 71 D HA 0.007 4.783 4.640 0.226 0.000 0.226 71 D C -1.542 174.875 176.300 0.196 0.000 1.196 71 D CA -0.168 53.918 54.000 0.144 0.000 0.979 71 D CB -0.805 40.012 40.800 0.028 0.000 1.059 71 D HN -0.537 7.637 8.370 -0.027 0.181 0.515 72 S N 3.722 119.574 115.700 0.253 0.000 2.567 72 S HA 0.384 4.947 4.470 0.154 0.000 0.270 72 S C -1.928 172.776 174.600 0.173 0.000 1.152 72 S CA -1.078 57.248 58.200 0.211 0.000 0.835 72 S CB 0.523 63.895 63.200 0.287 0.000 1.115 72 S HN -0.611 7.861 8.310 0.313 0.026 0.459 73 P HA -0.103 4.315 4.420 -0.004 0.000 0.220 73 P C 0.774 178.101 177.300 0.045 0.000 1.148 73 P CA 2.445 65.569 63.100 0.040 0.000 0.803 73 P CB 0.175 31.884 31.700 0.016 0.000 0.782 74 E N -4.200 116.063 120.200 0.106 0.000 2.358 74 E HA -0.177 4.127 4.350 -0.077 0.000 0.195 74 E C -0.257 176.302 176.600 -0.070 0.000 1.010 74 E CA 2.519 58.939 56.400 0.033 0.000 0.856 74 E CB -0.344 29.466 29.700 0.183 0.000 0.795 74 E HN -0.248 8.171 8.360 0.168 0.042 0.504 75 F N -1.066 118.866 119.950 -0.029 0.000 1.941 75 F HA 0.079 4.557 4.527 -0.082 0.000 0.230 75 F C -0.002 175.907 175.800 0.182 0.000 1.181 75 F CA 0.443 58.463 58.000 0.033 0.000 1.294 75 F CB 1.451 40.420 39.000 -0.052 0.000 1.748 75 F HN -0.488 7.939 8.300 0.290 0.047 0.419 76 Y N 1.962 122.453 120.300 0.318 0.000 2.207 76 Y HA -0.393 3.893 4.550 -0.440 0.000 0.287 76 Y C 2.197 178.059 175.900 -0.063 0.000 1.156 76 Y CA 1.635 59.625 58.100 -0.183 0.000 1.182 76 Y CB -0.183 38.012 38.460 -0.442 0.000 0.979 76 Y HN 0.182 8.788 8.280 0.543 0.000 0.521 77 G N -3.358 105.434 108.800 -0.012 0.000 2.442 77 G HA2 -0.432 3.349 3.960 -0.298 0.000 0.219 77 G HA3 -0.432 3.583 3.960 -0.093 -0.110 0.219 77 G C 1.096 175.949 174.900 -0.079 0.000 1.141 77 G CA 2.264 47.282 45.100 -0.137 0.000 0.763 77 G HN 0.277 8.621 8.290 0.090 0.000 0.554 78 K N 2.266 122.668 120.400 0.003 0.000 2.057 78 K HA -0.245 4.051 4.320 -0.040 0.000 0.206 78 K C 2.001 178.632 176.600 0.052 0.000 1.050 78 K CA 2.667 58.957 56.287 0.004 0.000 0.935 78 K CB -0.228 32.259 32.500 -0.021 0.000 0.715 78 K HN -0.884 7.385 8.250 0.033 0.000 0.439 79 F N 1.668 121.623 119.950 0.009 0.000 2.095 79 F HA -0.444 4.085 4.527 0.003 0.000 0.298 79 F C 0.707 176.421 175.800 -0.144 0.000 1.104 79 F CA 3.879 61.876 58.000 -0.006 0.000 1.232 79 F CB 0.177 39.267 39.000 0.150 0.000 0.987 79 F HN -0.187 8.324 8.300 0.351 0.000 0.475 80 K N -1.871 118.409 120.400 -0.200 0.000 2.155 80 K HA -0.349 3.611 4.320 -0.601 0.000 0.203 80 K C 2.308 178.708 176.600 -0.333 0.000 1.052 80 K CA 3.057 59.114 56.287 -0.384 0.000 0.948 80 K CB -0.695 31.589 32.500 -0.360 0.000 0.728 80 K HN 0.163 8.383 8.250 -0.050 0.000 0.448 81 E N -0.155 119.907 120.200 -0.230 0.000 2.110 81 E HA -0.278 3.976 4.350 -0.160 0.000 0.193 81 E C 2.606 179.097 176.600 -0.182 0.000 0.988 81 E CA 2.649 58.947 56.400 -0.171 0.000 0.804 81 E CB -0.609 29.022 29.700 -0.114 0.000 0.745 81 E HN -0.393 7.852 8.360 -0.192 0.000 0.458 82 G N -0.530 108.137 108.800 -0.222 0.000 2.402 82 G HA2 -0.227 3.816 3.960 -0.105 0.000 0.216 82 G HA3 -0.227 3.616 3.960 -0.195 0.000 0.216 82 G C 1.103 175.829 174.900 -0.290 0.000 1.162 82 G CA 1.779 46.757 45.100 -0.204 0.000 0.777 82 G HN -0.186 7.898 8.290 -0.219 0.075 0.539 83 V N 1.842 121.407 119.914 -0.582 0.000 2.343 83 V HA -0.306 3.508 4.120 -0.508 0.000 0.247 83 V C 1.835 177.791 176.094 -0.230 0.000 1.051 83 V CA 2.562 64.524 62.300 -0.563 0.000 1.036 83 V CB -0.413 30.887 31.823 -0.872 0.000 0.654 83 V HN -0.263 7.425 8.190 -0.670 0.100 0.451 84 A N -1.253 121.439 122.820 -0.213 0.000 1.930 84 A HA -0.182 4.077 4.320 -0.101 0.000 0.217 84 A C 1.845 179.383 177.584 -0.075 0.000 1.175 84 A CA 2.606 54.570 52.037 -0.123 0.000 0.627 84 A CB -0.045 18.882 19.000 -0.122 0.000 0.815 84 A HN -0.303 7.686 8.150 -0.268 0.000 0.443 85 S N -2.381 113.273 115.700 -0.076 0.000 2.501 85 S HA -0.001 4.449 4.470 -0.033 0.000 0.220 85 S C 1.629 176.223 174.600 -0.010 0.000 0.997 85 S CA -0.075 58.102 58.200 -0.038 0.000 0.919 85 S CB 0.085 63.264 63.200 -0.035 0.000 0.778 85 S HN 0.044 8.289 8.310 -0.109 0.000 0.523 86 G N 1.257 110.059 108.800 0.005 0.000 2.143 86 G HA2 -0.262 3.760 3.960 0.103 0.000 0.249 86 G HA3 -0.262 3.720 3.960 0.036 0.000 0.249 86 G C -0.430 174.510 174.900 0.068 0.000 0.981 86 G CA 0.184 45.316 45.100 0.054 0.000 0.665 86 G HN 0.601 nan 8.290 nan 0.000 0.528 87 N N 0.061 118.794 118.700 0.056 0.000 2.367 87 N HA 0.081 4.874 4.740 0.089 0.000 0.278 87 N C -2.413 173.135 175.510 0.064 0.000 1.117 87 N CA -0.597 52.493 53.050 0.066 0.000 0.867 87 N CB 0.662 39.176 38.487 0.044 0.000 1.649 87 N HN -0.488 nan 8.380 nan 0.000 0.479 88 L N 1.935 123.216 121.223 0.096 0.000 2.588 88 L HA 0.320 4.703 4.340 0.072 0.000 0.263 88 L C -2.315 174.629 176.870 0.123 0.000 0.935 88 L CA 1.187 56.086 54.840 0.099 0.000 0.891 88 L CB 2.785 44.910 42.059 0.110 0.000 1.318 88 L HN 0.016 nan 8.230 nan 0.000 0.409 89 N N 4.057 122.835 118.700 0.130 0.000 2.747 89 N HA 0.405 5.449 4.740 0.192 -0.189 0.262 89 N C -1.677 173.954 175.510 0.200 0.000 1.261 89 N CA 0.332 53.489 53.050 0.180 0.000 0.809 89 N CB 0.996 39.580 38.487 0.162 0.000 1.450 89 N HN 0.074 8.521 8.380 0.112 0.000 0.560 90 T N 5.213 119.928 114.554 0.268 0.000 2.933 90 T HA 0.389 4.857 4.350 0.198 0.000 0.305 90 T C -2.492 172.404 174.700 0.326 0.000 1.092 90 T CA -1.231 61.029 62.100 0.267 0.000 1.008 90 T CB 2.841 71.863 68.868 0.256 0.000 1.102 90 T HN 0.592 9.001 8.240 0.282 0.000 0.469 91 M N 6.759 126.500 119.600 0.235 0.000 2.327 91 M HA 0.950 5.672 4.480 0.012 -0.236 0.298 91 M C -2.045 174.380 176.300 0.209 0.000 1.065 91 M CA -1.285 54.075 55.300 0.100 0.000 0.916 91 M CB 3.288 35.853 32.600 -0.058 0.000 1.630 91 M HN 0.233 8.649 8.290 0.209 0.000 0.442 92 F N 1.159 121.151 119.950 0.070 0.000 2.713 92 F HA 0.490 5.054 4.527 0.062 0.000 0.311 92 F C -2.635 173.222 175.800 0.095 0.000 1.141 92 F CA -1.454 56.589 58.000 0.071 0.000 0.939 92 F CB 1.855 40.897 39.000 0.069 0.000 1.325 92 F HN 0.841 8.871 8.300 -0.449 0.000 0.453 93 E N 0.408 120.767 120.200 0.266 0.000 2.319 93 E HA 0.452 5.004 4.350 0.055 -0.169 0.268 93 E C -1.373 175.470 176.600 0.405 0.000 1.050 93 E CA -0.466 56.045 56.400 0.184 0.000 0.878 93 E CB 1.744 31.508 29.700 0.108 0.000 1.066 93 E HN 0.170 8.708 8.360 0.297 0.000 0.406 94 Y N 2.159 122.515 120.300 0.093 0.000 2.656 94 Y HA 0.159 4.859 4.550 0.250 0.000 0.334 94 Y C -2.504 173.399 175.900 0.005 0.000 1.179 94 Y CA -0.193 58.014 58.100 0.180 0.000 1.050 94 Y CB 4.951 43.657 38.460 0.408 0.000 1.308 94 Y HN 0.809 9.165 8.280 0.127 0.000 0.456 95 T N 4.617 119.103 114.554 -0.114 0.000 2.770 95 T HA 0.429 4.931 4.350 -0.040 -0.176 0.283 95 T C -1.245 173.621 174.700 0.277 0.000 0.988 95 T CA -0.215 61.880 62.100 -0.008 0.000 0.957 95 T CB 1.124 69.963 68.868 -0.048 0.000 0.930 95 T HN 0.165 8.054 8.240 -0.585 0.000 0.443 96 F N 7.033 127.117 119.950 0.224 0.000 2.405 96 F HA 0.125 4.812 4.527 0.266 0.000 0.355 96 F C -0.461 175.422 175.800 0.139 0.000 1.121 96 F CA -3.443 54.689 58.000 0.220 0.000 1.112 96 F CB 0.447 39.576 39.000 0.215 0.000 1.126 96 F HN 0.598 8.993 8.300 0.158 0.000 0.481 97 D N 0.505 121.093 120.400 0.312 0.000 2.602 97 D HA 0.046 4.789 4.640 0.172 0.000 0.265 97 D C -1.674 174.738 176.300 0.187 0.000 1.454 97 D CA -1.151 52.967 54.000 0.197 0.000 0.795 97 D CB 0.580 41.466 40.800 0.144 0.000 1.140 97 D HN -0.058 8.507 8.370 0.326 0.000 0.486 98 Y N 1.684 122.007 120.300 0.037 0.000 2.383 98 Y HA -0.042 4.506 4.550 -0.003 0.000 0.344 98 Y C -0.297 175.594 175.900 -0.015 0.000 0.986 98 Y CA 0.769 58.861 58.100 -0.012 0.000 1.175 98 Y CB 0.522 38.941 38.460 -0.069 0.000 1.152 98 Y HN -0.610 7.828 8.280 0.263 0.000 0.511 99 Q N 4.107 123.650 119.800 -0.427 0.000 2.475 99 Q HA -0.351 3.803 4.340 -0.311 0.000 0.280 99 Q C -1.710 174.186 176.000 -0.174 0.000 1.234 99 Q CA 1.046 56.607 55.803 -0.404 0.000 0.873 99 Q CB -2.636 25.722 28.738 -0.634 0.000 1.256 99 Q HN 0.709 8.800 8.270 -0.298 0.000 0.475 100 M N -7.824 111.734 119.600 -0.070 0.000 2.682 100 M HA 0.282 4.753 4.480 -0.015 0.000 0.272 100 M C -1.740 174.577 176.300 0.028 0.000 1.232 100 M CA -0.487 54.811 55.300 -0.003 0.000 0.849 100 M CB 2.530 35.157 32.600 0.045 0.000 1.695 100 M HN -0.889 7.355 8.290 -0.055 0.013 0.481 101 T N 2.254 116.830 114.554 0.037 0.000 2.902 101 T HA 0.145 4.514 4.350 0.032 0.000 0.301 101 T C -1.528 173.214 174.700 0.070 0.000 1.012 101 T CA -0.669 61.457 62.100 0.043 0.000 1.151 101 T CB -0.374 68.516 68.868 0.037 0.000 0.946 101 T HN 0.248 8.508 8.240 0.033 0.000 0.542 102 P HA 0.041 4.753 4.420 0.121 -0.220 0.263 102 P C -0.869 176.477 177.300 0.078 0.000 1.195 102 P CA 0.360 63.511 63.100 0.085 0.000 0.762 102 P CB 0.481 32.215 31.700 0.058 0.000 0.799 103 T N 6.825 121.442 114.554 0.104 0.000 2.881 103 T HA 0.225 4.603 4.350 0.046 0.000 0.291 103 T C -1.227 173.476 174.700 0.006 0.000 0.990 103 T CA -0.302 61.840 62.100 0.070 0.000 0.976 103 T CB 3.325 72.264 68.868 0.119 0.000 0.970 103 T HN 0.674 9.007 8.240 0.154 0.000 0.438 104 K N 9.064 129.449 120.400 -0.025 0.000 2.276 104 K HA 0.399 4.838 4.320 -0.081 -0.167 0.283 104 K C -0.772 175.760 176.600 -0.112 0.000 1.044 104 K CA -0.043 56.205 56.287 -0.065 0.000 0.944 104 K CB 1.160 33.638 32.500 -0.037 0.000 1.012 104 K HN 0.558 8.803 8.250 -0.008 0.000 0.472 105 V N -1.193 118.613 119.914 -0.181 0.000 3.130 105 V HA 0.807 4.931 4.120 -0.155 -0.097 0.310 105 V C -2.541 173.461 176.094 -0.153 0.000 1.158 105 V CA -3.302 58.875 62.300 -0.205 0.000 1.029 105 V CB 4.216 35.821 31.823 -0.364 0.000 1.057 105 V HN 0.824 8.904 8.190 -0.183 0.000 0.436 106 K N 1.212 121.514 120.400 -0.163 0.000 2.185 106 K HA 0.387 4.767 4.320 -0.100 -0.120 0.269 106 K C -1.509 175.058 176.600 -0.055 0.000 0.987 106 K CA -1.043 55.168 56.287 -0.128 0.000 0.865 106 K CB 2.438 34.828 32.500 -0.184 0.000 1.090 106 K HN 0.612 8.743 8.250 -0.198 0.000 0.450 107 V N 5.642 125.453 119.914 -0.171 0.000 2.555 107 V HA 0.755 5.139 4.120 0.087 -0.212 0.302 107 V C -1.876 174.117 176.094 -0.167 0.000 1.038 107 V CA -1.627 60.545 62.300 -0.213 0.000 0.887 107 V CB 2.889 34.271 31.823 -0.735 0.000 0.991 107 V HN 0.888 8.783 8.190 -0.312 0.107 0.434 108 H N 7.888 126.924 119.070 -0.058 0.000 2.646 108 H HA 0.640 5.294 4.556 -0.128 -0.175 0.328 108 H C -1.534 173.776 175.328 -0.029 0.000 0.998 108 H CA -2.907 53.088 56.048 -0.089 0.000 1.225 108 H CB 3.082 32.697 29.762 -0.244 0.000 1.457 108 H HN 0.916 9.246 8.280 0.259 0.106 0.505 109 M N 8.173 127.783 119.600 0.016 0.000 2.268 109 M HA 0.856 5.487 4.480 -0.126 -0.227 0.344 109 M C -1.701 174.564 176.300 -0.058 0.000 1.106 109 M CA -0.790 54.491 55.300 -0.031 0.000 1.010 109 M CB 3.005 35.688 32.600 0.138 0.000 1.649 109 M HN 0.798 9.194 8.290 0.177 0.000 0.443 110 K N 2.019 122.380 120.400 -0.066 0.000 2.525 110 K HA 0.692 5.301 4.320 0.076 -0.243 0.254 110 K C -1.795 174.913 176.600 0.180 0.000 0.934 110 K CA -1.549 54.757 56.287 0.031 0.000 0.802 110 K CB 4.911 37.368 32.500 -0.071 0.000 1.295 110 K HN 0.683 8.893 8.250 -0.067 0.000 0.433 111 K N 6.021 126.536 120.400 0.192 0.000 2.448 111 K HA -0.211 4.199 4.320 0.149 0.000 0.278 111 K C -0.500 176.163 176.600 0.105 0.000 1.009 111 K CA 1.138 57.507 56.287 0.136 0.000 0.995 111 K CB 0.754 33.321 32.500 0.112 0.000 0.917 111 K HN -0.181 8.168 8.250 0.165 0.000 0.481 112 A N 4.426 127.205 122.820 -0.068 0.000 2.280 112 A HA 0.111 4.688 4.320 0.427 0.000 0.268 112 A C 0.129 177.728 177.584 0.026 0.000 1.111 112 A CA -0.331 51.742 52.037 0.060 0.000 0.814 112 A CB 0.972 19.803 19.000 -0.282 0.000 1.093 112 A HN 0.246 8.090 8.150 -0.348 0.097 0.498 113 L N -0.831 120.453 121.223 0.102 0.000 2.156 113 L HA -0.175 4.185 4.340 0.033 0.000 0.208 113 L C 0.953 177.813 176.870 -0.017 0.000 1.095 113 L CA 1.008 55.875 54.840 0.045 0.000 0.770 113 L CB -0.457 41.651 42.059 0.081 0.000 0.914 113 L HN 0.440 8.802 8.230 0.220 0.000 0.439 114 S N 1.266 116.938 115.700 -0.048 0.000 2.481 114 S HA 0.166 4.607 4.470 -0.049 0.000 0.276 114 S C 1.861 176.374 174.600 -0.145 0.000 1.247 114 S CA -0.721 57.430 58.200 -0.082 0.000 1.053 114 S CB 0.703 63.850 63.200 -0.088 0.000 0.925 114 S HN -0.161 nan 8.310 nan 0.000 0.491 115 G N 3.738 112.473 108.800 -0.108 0.000 2.649 115 G HA2 -0.247 3.650 3.960 -0.105 0.000 0.220 115 G HA3 -0.247 3.669 3.960 -0.074 0.000 0.220 115 G C 0.974 175.765 174.900 -0.182 0.000 1.189 115 G CA 1.344 46.375 45.100 -0.115 0.000 0.777 115 G HN 0.438 nan 8.290 nan 0.000 0.602 116 D N 3.563 123.863 120.400 -0.167 0.000 3.018 116 D HA 0.129 4.636 4.640 -0.222 0.000 0.331 116 D C -1.785 174.337 176.300 -0.297 0.000 1.334 116 D CA -0.497 53.403 54.000 -0.167 0.000 0.900 116 D CB 0.838 41.645 40.800 0.011 0.000 1.059 116 D HN 0.108 nan 8.370 nan 0.000 0.498 117 S N -1.225 114.067 115.700 -0.680 0.000 2.549 117 S HA 0.874 5.311 4.470 -0.343 -0.173 0.280 117 S C -1.684 172.271 174.600 -1.075 0.000 1.109 117 S CA -0.938 56.868 58.200 -0.657 0.000 0.905 117 S CB 2.568 65.501 63.200 -0.445 0.000 1.081 117 S HN -0.635 7.184 8.310 -0.704 0.069 0.477 118 Y N -1.629 118.522 120.300 -0.248 0.000 2.457 118 Y HA 0.318 4.791 4.550 -0.128 0.000 0.343 118 Y C -1.613 174.084 175.900 -0.338 0.000 0.994 118 Y CA -0.851 57.153 58.100 -0.160 0.000 1.031 118 Y CB 3.991 42.522 38.460 0.119 0.000 1.246 118 Y HN 0.611 8.742 8.280 -0.248 0.000 0.449 119 W N -0.070 121.160 121.300 -0.117 0.000 2.438 119 W HA 0.570 5.183 4.660 -0.379 -0.181 0.324 119 W C -0.336 175.847 176.519 -0.559 0.000 1.119 119 W CA -1.442 55.617 57.345 -0.477 0.000 1.221 119 W CB 2.599 31.505 29.460 -0.923 0.000 1.253 119 W HN 0.994 9.226 8.180 0.085 0.000 0.555 120 V N 1.210 120.933 119.914 -0.319 0.000 2.407 120 V HA 0.427 4.550 4.120 -0.233 -0.143 0.291 120 V C -1.378 174.554 176.094 -0.270 0.000 1.018 120 V CA -0.902 61.242 62.300 -0.260 0.000 0.842 120 V CB 1.695 33.430 31.823 -0.145 0.000 0.996 120 V HN 1.000 9.060 8.190 -0.218 0.000 0.426 121 F N 6.988 127.014 119.950 0.127 0.000 2.480 121 F HA 0.810 5.719 4.527 0.294 -0.205 0.329 121 F C -0.595 175.427 175.800 0.369 0.000 1.091 121 F CA -2.599 55.526 58.000 0.209 0.000 0.972 121 F CB 3.107 42.054 39.000 -0.088 0.000 1.150 121 F HN 0.993 9.116 8.300 -0.112 0.110 0.467 122 V N 1.000 121.303 119.914 0.648 0.000 2.686 122 V HA 0.826 5.371 4.120 0.351 -0.214 0.306 122 V C -1.897 174.345 176.094 0.246 0.000 1.065 122 V CA -1.391 61.155 62.300 0.411 0.000 0.894 122 V CB 3.719 35.764 31.823 0.370 0.000 1.004 122 V HN 0.842 9.333 8.190 0.692 0.113 0.424 123 K N 4.549 124.895 120.400 -0.091 0.000 2.477 123 K HA 0.455 4.752 4.320 -0.040 0.000 0.255 123 K C -1.823 174.665 176.600 -0.186 0.000 0.952 123 K CA -2.716 53.436 56.287 -0.226 0.000 0.826 123 K CB 4.376 36.424 32.500 -0.753 0.000 1.331 123 K HN 0.560 8.714 8.250 -0.159 0.000 0.437 124 R N 4.418 124.851 120.500 -0.112 0.000 2.594 124 R HA 0.064 4.355 4.340 -0.082 0.000 0.272 124 R C -0.595 175.632 176.300 -0.121 0.000 1.074 124 R CA 1.102 57.148 56.100 -0.089 0.000 1.105 124 R CB 0.744 31.020 30.300 -0.040 0.000 1.008 124 R HN 0.460 8.683 8.270 -0.078 0.000 0.472 125 V N 0.000 119.857 119.914 -0.096 0.000 2.409 125 V HA 0.000 4.062 4.120 -0.096 0.000 0.244 125 V CA 0.000 62.249 62.300 -0.085 0.000 1.235 125 V CB 0.000 31.771 31.823 -0.086 0.000 1.184 125 V HN 0.000 8.141 8.190 -0.081 0.000 0.556