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 1dy5_1_B DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKDGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 4.326 4.320 0.010 0.000 0.191 1 K C 0.000 176.607 176.600 0.012 0.000 0.988 1 K CA 0.000 56.293 56.287 0.010 0.000 0.838 1 K CB 0.000 32.506 32.500 0.010 0.000 1.064 2 E N 1.413 121.621 120.200 0.014 0.000 2.260 2 E HA 0.309 4.669 4.350 0.017 0.000 0.266 2 E C -0.727 175.884 176.600 0.018 0.000 0.887 2 E CA -0.156 56.254 56.400 0.016 0.000 0.777 2 E CB 1.695 31.405 29.700 0.017 0.000 1.205 2 E HN 0.224 8.592 8.360 0.013 0.000 0.414 3 T N 2.356 116.921 114.554 0.018 0.000 2.828 3 T HA 0.053 4.411 4.350 0.013 0.000 0.290 3 T C 0.977 175.688 174.700 0.018 0.000 1.019 3 T CA -0.960 61.149 62.100 0.015 0.000 1.031 3 T CB 1.430 70.304 68.868 0.010 0.000 1.001 3 T HN -0.063 8.188 8.240 0.018 0.000 0.531 4 A N 1.917 124.740 122.820 0.005 0.000 1.933 4 A HA -0.278 4.052 4.320 0.018 0.000 0.218 4 A C 1.969 179.561 177.584 0.013 0.000 1.175 4 A CA 2.840 54.875 52.037 -0.004 0.000 0.628 4 A CB -0.832 18.135 19.000 -0.056 0.000 0.814 4 A HN 0.434 8.583 8.150 -0.001 0.000 0.444 5 A N -1.123 121.696 122.820 -0.001 0.000 1.902 5 A HA -0.098 4.396 4.320 0.003 -0.173 0.217 5 A C 2.336 179.980 177.584 0.102 0.000 1.181 5 A CA 2.711 54.761 52.037 0.021 0.000 0.623 5 A CB -0.637 18.352 19.000 -0.018 0.000 0.818 5 A HN 0.170 8.312 8.150 -0.015 0.000 0.443 6 A N -1.580 121.281 122.820 0.068 0.000 1.930 6 A HA -0.210 4.321 4.320 0.081 -0.162 0.217 6 A C 1.580 179.209 177.584 0.075 0.000 1.175 6 A CA 2.580 54.659 52.037 0.070 0.000 0.627 6 A CB -0.523 18.502 19.000 0.041 0.000 0.815 6 A HN -0.351 7.825 8.150 0.044 0.000 0.443 7 K N -0.111 120.332 120.400 0.072 0.000 2.097 7 K HA -0.290 4.196 4.320 0.022 -0.153 0.206 7 K C 1.802 178.446 176.600 0.075 0.000 1.049 7 K CA 2.883 59.203 56.287 0.055 0.000 0.933 7 K CB -0.142 32.394 32.500 0.059 0.000 0.717 7 K HN -0.247 8.043 8.250 0.065 0.000 0.442 8 F N 0.846 120.813 119.950 0.028 0.000 2.134 8 F HA -0.369 4.281 4.527 0.205 0.000 0.299 8 F C 1.502 177.357 175.800 0.091 0.000 1.097 8 F CA 3.553 61.618 58.000 0.109 0.000 1.264 8 F CB 0.175 39.219 39.000 0.073 0.000 1.001 8 F HN -0.344 8.119 8.300 0.272 0.000 0.479 9 E N -0.681 119.622 120.200 0.172 0.000 2.058 9 E HA -0.490 3.905 4.350 0.076 0.000 0.194 9 E C 2.437 179.015 176.600 -0.037 0.000 0.997 9 E CA 3.326 59.772 56.400 0.076 0.000 0.801 9 E CB -0.185 29.592 29.700 0.128 0.000 0.746 9 E HN -0.546 7.978 8.360 0.272 0.000 0.450 10 R N -0.852 119.625 120.500 -0.038 0.000 2.075 10 R HA -0.341 3.993 4.340 -0.010 0.000 0.232 10 R C 2.841 179.068 176.300 -0.122 0.000 1.126 10 R CA 3.335 59.406 56.100 -0.048 0.000 0.963 10 R CB -0.091 30.188 30.300 -0.036 0.000 0.858 10 R HN -0.250 8.015 8.270 -0.008 0.000 0.435 11 Q N -4.260 115.347 119.800 -0.321 0.000 2.245 11 Q HA -0.157 3.906 4.340 -0.461 0.000 0.201 11 Q C 1.202 176.577 176.000 -1.042 0.000 0.955 11 Q CA 2.719 58.124 55.803 -0.663 0.000 0.870 11 Q CB 0.779 28.958 28.738 -0.932 0.000 0.945 11 Q HN -0.088 8.010 8.270 -0.287 0.000 0.461 12 H N -7.585 111.162 119.070 -0.538 0.000 3.360 12 H HA 0.444 4.648 4.556 -0.857 -0.162 0.262 12 H C -1.165 173.953 175.328 -0.351 0.000 1.149 12 H CA -0.829 54.802 56.048 -0.694 0.000 1.181 12 H CB 2.848 31.997 29.762 -1.021 0.000 1.564 12 H HN -0.387 7.556 8.280 -0.563 0.000 0.565 13 M N -0.046 119.512 119.600 -0.069 0.000 2.268 13 M HA 0.370 4.880 4.480 0.050 0.000 0.344 13 M C -1.883 174.512 176.300 0.157 0.000 1.106 13 M CA -1.754 53.581 55.300 0.059 0.000 1.010 13 M CB 0.722 33.368 32.600 0.076 0.000 1.649 13 M HN -0.563 7.661 8.290 -0.110 0.000 0.443 14 D N 3.606 124.097 120.400 0.152 0.000 2.429 14 D HA 0.261 4.983 4.640 0.136 0.000 0.255 14 D C -0.850 175.585 176.300 0.224 0.000 1.257 14 D CA -0.269 53.841 54.000 0.183 0.000 0.890 14 D CB 1.653 42.590 40.800 0.227 0.000 1.267 14 D HN 0.452 8.881 8.370 0.098 0.000 0.521 15 S N 2.669 118.454 115.700 0.142 0.000 2.603 15 S HA -0.070 4.487 4.470 0.145 0.000 0.229 15 S C 0.702 175.359 174.600 0.095 0.000 0.972 15 S CA 1.876 60.149 58.200 0.122 0.000 0.935 15 S CB -0.449 62.803 63.200 0.087 0.000 0.769 15 S HN 0.508 8.888 8.310 0.117 0.000 0.536 16 S N -0.075 115.678 115.700 0.089 0.000 2.593 16 S HA 0.036 4.528 4.470 0.036 0.000 0.217 16 S C -0.088 174.522 174.600 0.017 0.000 0.966 16 S CA 1.307 59.534 58.200 0.046 0.000 0.914 16 S CB 1.029 64.251 63.200 0.037 0.000 0.776 16 S HN -0.404 8.141 8.310 0.113 -0.167 0.523 17 T N 1.508 116.061 114.554 -0.001 0.000 2.900 17 T HA 0.206 4.504 4.350 -0.088 0.000 0.303 17 T C -1.112 173.484 174.700 -0.174 0.000 1.142 17 T CA -1.491 60.538 62.100 -0.117 0.000 1.007 17 T CB 1.956 70.701 68.868 -0.206 0.000 1.156 17 T HN -0.893 7.319 8.240 0.055 0.061 0.490 18 S N 1.948 117.541 115.700 -0.179 0.000 2.527 18 S HA -0.074 4.366 4.470 -0.049 0.000 0.222 18 S C -0.816 173.650 174.600 -0.223 0.000 0.985 18 S CA 0.734 58.858 58.200 -0.127 0.000 0.921 18 S CB 0.490 63.642 63.200 -0.079 0.000 0.772 18 S HN 0.261 8.471 8.310 -0.167 0.000 0.529 19 A N -1.100 121.415 122.820 -0.508 0.000 2.540 19 A HA 0.313 4.281 4.320 -0.587 0.000 0.291 19 A C -2.261 174.787 177.584 -0.893 0.000 1.083 19 A CA -0.274 51.405 52.037 -0.596 0.000 0.650 19 A CB 2.031 20.882 19.000 -0.248 0.000 1.292 19 A HN -0.913 6.858 8.150 -0.537 0.057 0.435 20 A N -1.142 121.226 122.820 -0.754 0.000 2.567 20 A HA -0.033 3.310 4.320 -1.630 0.000 0.240 20 A C 0.280 177.575 177.584 -0.482 0.000 1.053 20 A CA 0.554 52.060 52.037 -0.886 0.000 0.755 20 A CB 0.281 19.000 19.000 -0.467 0.000 0.978 20 A HN 0.331 8.185 8.150 -0.494 0.000 0.507 21 S N 0.177 115.661 115.700 -0.359 0.000 2.428 21 S HA -0.203 4.163 4.470 -0.172 0.000 0.230 21 S C -0.272 174.295 174.600 -0.054 0.000 1.014 21 S CA 1.986 60.108 58.200 -0.130 0.000 0.957 21 S CB 0.231 63.434 63.200 0.004 0.000 0.784 21 S HN 0.410 8.461 8.310 -0.431 0.000 0.499 22 S N -3.621 112.077 115.700 -0.004 0.000 2.683 22 S HA 0.107 4.572 4.470 -0.009 0.000 0.269 22 S C -0.531 174.100 174.600 0.052 0.000 1.165 22 S CA -0.837 57.371 58.200 0.014 0.000 0.840 22 S CB 1.036 64.249 63.200 0.023 0.000 1.169 22 S HN -0.990 7.313 8.310 0.027 0.023 0.490 23 S N -0.418 115.308 115.700 0.044 0.000 2.507 23 S HA -0.160 4.350 4.470 0.068 0.000 0.235 23 S C 0.361 175.011 174.600 0.082 0.000 0.988 23 S CA 2.247 60.483 58.200 0.061 0.000 0.944 23 S CB -0.216 63.010 63.200 0.042 0.000 0.762 23 S HN 0.316 8.643 8.310 0.029 0.000 0.526 24 N N -0.557 118.188 118.700 0.076 0.000 2.398 24 N HA -0.059 4.721 4.740 0.066 0.000 0.188 24 N C 0.397 175.950 175.510 0.072 0.000 1.122 24 N CA 0.128 53.217 53.050 0.064 0.000 0.866 24 N CB -0.281 38.225 38.487 0.032 0.000 0.970 24 N HN -0.533 7.835 8.380 0.066 0.051 0.462 25 Y N 2.907 123.191 120.300 -0.027 0.000 2.097 25 Y HA -0.416 4.081 4.550 -0.088 0.000 0.282 25 Y C 1.292 177.143 175.900 -0.080 0.000 1.152 25 Y CA 5.178 63.236 58.100 -0.071 0.000 1.136 25 Y CB 0.166 38.577 38.460 -0.081 0.000 0.975 25 Y HN -0.513 7.827 8.280 0.219 0.071 0.498 26 c N -2.618 116.023 118.600 0.068 0.000 2.425 26 c HA -0.314 4.144 4.570 -0.187 0.000 0.277 26 c C 2.203 176.238 174.090 -0.092 0.000 1.280 26 c CA 3.234 59.532 56.329 -0.051 0.000 1.744 26 c CB -2.010 40.565 42.510 0.109 0.000 1.989 26 c HN -0.152 8.215 8.230 0.228 0.000 0.491 27 N N -0.668 118.068 118.700 0.059 0.000 2.094 27 N HA -0.317 4.578 4.740 0.258 0.000 0.191 27 N C 2.374 177.875 175.510 -0.014 0.000 1.023 27 N CA 3.233 56.347 53.050 0.108 0.000 0.857 27 N CB -0.642 37.904 38.487 0.099 0.000 1.013 27 N HN 0.200 8.634 8.380 0.090 0.000 0.426 28 Q N -0.625 119.105 119.800 -0.117 0.000 2.123 28 Q HA -0.146 4.132 4.340 -0.102 0.000 0.196 28 Q C 2.102 177.947 176.000 -0.257 0.000 0.958 28 Q CA 2.743 58.448 55.803 -0.164 0.000 0.841 28 Q CB 0.517 29.151 28.738 -0.174 0.000 0.915 28 Q HN -0.348 7.837 8.270 -0.128 0.009 0.455 29 M N 1.378 120.698 119.600 -0.467 0.000 2.288 29 M HA -0.023 4.167 4.480 -0.483 0.000 0.266 29 M C 1.876 178.003 176.300 -0.288 0.000 1.072 29 M CA 1.423 56.379 55.300 -0.573 0.000 1.132 29 M CB 0.155 31.992 32.600 -1.270 0.000 1.386 29 M HN 0.261 8.222 8.290 -0.548 0.000 0.432 30 M N -1.813 117.651 119.600 -0.227 0.000 2.149 30 M HA -0.470 3.977 4.480 -0.056 0.000 0.261 30 M C 1.728 177.988 176.300 -0.068 0.000 1.064 30 M CA 2.652 57.861 55.300 -0.152 0.000 1.102 30 M CB -1.514 30.816 32.600 -0.450 0.000 1.369 30 M HN -0.044 8.072 8.290 -0.290 0.000 0.408 31 K N 0.172 120.537 120.400 -0.059 0.000 2.001 31 K HA -0.221 4.105 4.320 0.010 0.000 0.208 31 K C 3.323 179.897 176.600 -0.043 0.000 1.048 31 K CA 3.229 59.502 56.287 -0.023 0.000 0.932 31 K CB -0.337 32.152 32.500 -0.018 0.000 0.715 31 K HN -0.288 7.906 8.250 -0.083 0.006 0.437 32 S N -1.361 114.289 115.700 -0.084 0.000 2.419 32 S HA -0.212 4.223 4.470 -0.058 0.000 0.233 32 S C 1.503 176.069 174.600 -0.056 0.000 1.016 32 S CA 2.446 60.599 58.200 -0.078 0.000 0.974 32 S CB -0.152 62.971 63.200 -0.127 0.000 0.786 32 S HN -0.274 7.965 8.310 -0.118 0.000 0.492 33 R N -2.632 117.840 120.500 -0.047 0.000 2.335 33 R HA 0.161 4.489 4.340 -0.019 0.000 0.223 33 R C -0.676 175.613 176.300 -0.017 0.000 0.940 33 R CA -1.901 54.190 56.100 -0.015 0.000 1.086 33 R CB -1.309 29.021 30.300 0.050 0.000 1.073 33 R HN -0.453 7.754 8.270 -0.061 0.026 0.504 34 N N -2.630 116.063 118.700 -0.013 0.000 2.815 34 N HA -0.340 4.407 4.740 0.011 0.000 0.249 34 N C -0.909 174.603 175.510 0.004 0.000 1.114 34 N CA 1.242 54.293 53.050 0.000 0.000 0.717 34 N CB -1.358 37.128 38.487 -0.003 0.000 1.074 34 N HN -0.220 7.965 8.380 -0.016 0.186 0.555 35 L N -6.221 115.003 121.223 0.001 0.000 2.667 35 L HA 0.219 4.558 4.340 -0.001 0.000 0.232 35 L C -0.276 176.638 176.870 0.073 0.000 1.138 35 L CA -0.052 54.790 54.840 0.003 0.000 0.921 35 L CB -0.247 41.778 42.059 -0.058 0.000 1.180 35 L HN -0.093 8.111 8.230 -0.003 0.025 0.487 36 T N -6.465 108.151 114.554 0.104 0.000 3.111 36 T HA 0.373 5.048 4.350 0.229 -0.187 0.284 36 T C -0.095 174.745 174.700 0.232 0.000 0.983 36 T CA -1.437 60.775 62.100 0.187 0.000 0.900 36 T CB 0.478 69.455 68.868 0.181 0.000 1.132 36 T HN -0.458 7.767 8.240 0.074 0.060 0.531 37 K N 0.993 121.489 120.400 0.161 0.000 1.984 37 K HA -0.202 4.209 4.320 0.151 0.000 0.209 37 K C 0.951 177.692 176.600 0.234 0.000 1.046 37 K CA 2.895 59.278 56.287 0.159 0.000 0.934 37 K CB -0.488 32.060 32.500 0.080 0.000 0.717 37 K HN -0.108 8.209 8.250 0.113 0.000 0.438 38 D N -5.448 115.022 120.400 0.116 0.000 2.407 38 D HA -0.033 4.638 4.640 0.051 0.000 0.208 38 D C -0.564 175.549 176.300 -0.312 0.000 1.083 38 D CA -0.600 53.389 54.000 -0.018 0.000 0.844 38 D CB 1.701 42.481 40.800 -0.033 0.000 0.967 38 D HN 0.249 8.668 8.370 0.081 0.000 0.506 39 R N -4.169 116.220 120.500 -0.185 0.000 2.728 39 R HA 0.013 3.901 4.340 -0.753 0.000 0.274 39 R C -2.297 174.054 176.300 0.084 0.000 1.032 39 R CA -1.250 54.674 56.100 -0.295 0.000 0.866 39 R CB 1.505 31.691 30.300 -0.191 0.000 1.263 39 R HN -0.725 7.513 8.270 0.029 0.049 0.475 40 c N 0.978 119.668 118.600 0.149 0.000 2.373 40 c HA 0.025 4.759 4.570 0.274 0.000 0.354 40 c C 0.490 174.675 174.090 0.158 0.000 1.249 40 c CA -0.847 55.609 56.329 0.212 0.000 1.784 40 c CB -2.427 40.181 42.510 0.163 0.000 2.408 40 c HN 0.337 8.619 8.230 0.087 0.000 0.542 41 K N 7.437 127.949 120.400 0.187 0.000 2.383 41 K HA 0.196 4.567 4.320 0.086 0.000 0.286 41 K C -0.203 176.528 176.600 0.219 0.000 1.051 41 K CA -1.508 54.859 56.287 0.134 0.000 0.974 41 K CB 1.324 33.861 32.500 0.062 0.000 0.968 41 K HN 0.016 8.391 8.250 0.208 0.000 0.475 42 P HA -0.003 4.683 4.420 0.155 -0.172 0.218 42 P C -1.482 175.943 177.300 0.209 0.000 1.152 42 P CA 1.934 65.129 63.100 0.158 0.000 0.826 42 P CB 0.363 32.109 31.700 0.076 0.000 0.790 43 V N -8.076 111.919 119.914 0.135 0.000 2.808 43 V HA 0.752 5.148 4.120 0.127 -0.200 0.308 43 V C -1.882 174.222 176.094 0.017 0.000 1.099 43 V CA -2.701 59.655 62.300 0.094 0.000 0.920 43 V CB 3.250 35.118 31.823 0.076 0.000 1.014 43 V HN -0.724 7.529 8.190 0.105 0.000 0.425 44 N N 3.533 122.196 118.700 -0.062 0.000 2.554 44 N HA 0.166 4.836 4.740 -0.116 0.000 0.271 44 N C -1.987 173.321 175.510 -0.338 0.000 1.081 44 N CA 0.600 53.529 53.050 -0.202 0.000 0.994 44 N CB 3.082 41.368 38.487 -0.335 0.000 1.641 44 N HN 0.334 8.692 8.380 -0.036 0.000 0.511 45 T N 6.005 120.284 114.554 -0.458 0.000 2.837 45 T HA 0.612 4.923 4.350 -0.372 -0.184 0.285 45 T C -0.976 173.287 174.700 -0.728 0.000 0.984 45 T CA 0.064 61.796 62.100 -0.614 0.000 1.049 45 T CB 0.958 69.164 68.868 -1.104 0.000 0.947 45 T HN -0.068 7.937 8.240 -0.392 0.000 0.472 46 F N 5.158 124.929 119.950 -0.297 0.000 2.450 46 F HA 0.275 4.806 4.527 -0.272 -0.167 0.332 46 F C -0.991 174.504 175.800 -0.509 0.000 1.093 46 F CA -0.985 56.826 58.000 -0.315 0.000 1.003 46 F CB 2.848 41.769 39.000 -0.132 0.000 1.151 46 F HN 0.519 8.764 8.300 -0.091 0.000 0.474 47 V N 0.948 120.711 119.914 -0.252 0.000 2.384 47 V HA 0.227 4.186 4.120 -0.269 0.000 0.287 47 V C -0.874 175.045 176.094 -0.292 0.000 1.020 47 V CA -0.964 61.196 62.300 -0.234 0.000 0.850 47 V CB 1.099 32.937 31.823 0.025 0.000 0.987 47 V HN 0.746 8.867 8.190 -0.115 0.000 0.436 48 H N 7.846 126.955 119.070 0.064 0.000 2.508 48 H HA 0.464 5.269 4.556 0.039 -0.225 0.224 48 H C -0.859 174.490 175.328 0.037 0.000 1.723 48 H CA -2.108 53.958 56.048 0.030 0.000 1.251 48 H CB -1.554 28.192 29.762 -0.027 0.000 1.627 48 H HN 0.460 8.594 8.280 -0.243 0.000 0.543 49 E N -1.025 119.244 120.200 0.114 0.000 2.433 49 E HA 0.325 4.728 4.350 0.090 0.000 0.278 49 E C -1.076 175.578 176.600 0.090 0.000 0.976 49 E CA -1.907 54.549 56.400 0.094 0.000 0.793 49 E CB 4.506 34.257 29.700 0.085 0.000 1.311 49 E HN -0.830 7.529 8.360 0.097 0.060 0.460 50 S N 0.287 116.032 115.700 0.075 0.000 2.563 50 S HA -0.126 4.386 4.470 0.069 0.000 0.284 50 S C 1.323 175.971 174.600 0.080 0.000 1.331 50 S CA 0.359 58.601 58.200 0.069 0.000 1.047 50 S CB 0.721 63.953 63.200 0.053 0.000 0.859 50 S HN 0.761 9.112 8.310 0.068 0.000 0.514 51 L N 6.032 127.305 121.223 0.083 0.000 2.079 51 L HA -0.215 4.201 4.340 0.128 0.000 0.210 51 L C 1.197 178.105 176.870 0.064 0.000 1.081 51 L CA 3.068 57.965 54.840 0.095 0.000 0.752 51 L CB -0.325 41.788 42.059 0.090 0.000 0.896 51 L HN 0.646 8.922 8.230 0.077 0.000 0.433 52 A N -1.522 121.325 122.820 0.046 0.000 1.933 52 A HA -0.266 4.065 4.320 0.019 0.000 0.218 52 A C 1.964 179.561 177.584 0.023 0.000 1.175 52 A CA 2.822 54.876 52.037 0.027 0.000 0.628 52 A CB -0.883 18.131 19.000 0.025 0.000 0.814 52 A HN -0.423 7.740 8.150 0.048 0.015 0.444 53 D N -1.069 119.353 120.400 0.036 0.000 2.144 53 D HA -0.200 4.455 4.640 0.026 0.000 0.200 53 D C 2.361 178.678 176.300 0.029 0.000 0.978 53 D CA 3.381 57.401 54.000 0.034 0.000 0.833 53 D CB -0.136 40.693 40.800 0.048 0.000 0.961 53 D HN -0.438 7.959 8.370 0.044 0.000 0.470 54 V N -0.855 119.090 119.914 0.052 0.000 2.379 54 V HA -0.355 3.796 4.120 0.052 0.000 0.245 54 V C 2.648 178.726 176.094 -0.027 0.000 1.044 54 V CA 3.247 65.581 62.300 0.056 0.000 1.036 54 V CB -0.535 31.385 31.823 0.162 0.000 0.664 54 V HN -0.512 7.718 8.190 0.067 0.000 0.453 55 Q N -0.099 119.681 119.800 -0.033 0.000 2.135 55 Q HA -0.338 3.912 4.340 -0.149 0.000 0.204 55 Q C 2.453 178.387 176.000 -0.110 0.000 0.981 55 Q CA 3.232 58.979 55.803 -0.093 0.000 0.856 55 Q CB -0.280 28.424 28.738 -0.058 0.000 0.902 55 Q HN 0.167 8.438 8.270 0.002 0.000 0.425 56 A N -1.602 121.174 122.820 -0.073 0.000 2.121 56 A HA -0.189 4.078 4.320 -0.088 0.000 0.218 56 A C 1.319 178.820 177.584 -0.139 0.000 1.154 56 A CA 2.476 54.462 52.037 -0.085 0.000 0.679 56 A CB -0.707 18.268 19.000 -0.041 0.000 0.795 56 A HN -0.550 7.560 8.150 -0.045 0.014 0.458 57 V N -1.544 118.288 119.914 -0.137 0.000 2.568 57 V HA -0.418 3.744 4.120 -0.199 -0.160 0.253 57 V C 1.279 177.229 176.094 -0.241 0.000 1.072 57 V CA 3.072 65.271 62.300 -0.168 0.000 1.084 57 V CB -1.138 30.625 31.823 -0.101 0.000 0.676 57 V HN -0.435 7.543 8.190 -0.104 0.149 0.469 58 c N -2.273 116.132 118.600 -0.324 0.000 2.443 58 c HA -0.134 3.928 4.570 -0.847 0.000 0.290 58 c C 1.303 174.929 174.090 -0.773 0.000 1.476 58 c CA 1.419 57.371 56.329 -0.627 0.000 1.772 58 c CB -2.164 40.083 42.510 -0.439 0.000 1.714 58 c HN -0.406 7.638 8.230 -0.263 0.028 0.562 59 S N -2.039 113.418 115.700 -0.405 0.000 2.593 59 S HA 0.193 4.482 4.470 -0.303 0.000 0.236 59 S C -1.081 173.411 174.600 -0.180 0.000 0.991 59 S CA 0.835 58.879 58.200 -0.260 0.000 0.963 59 S CB 0.413 63.531 63.200 -0.137 0.000 0.865 59 S HN -0.291 7.650 8.310 -0.315 0.180 0.488 60 Q N 0.150 119.798 119.800 -0.253 0.000 3.065 60 Q HA 0.063 4.077 4.340 -0.543 0.000 0.207 60 Q C -0.446 175.490 176.000 -0.107 0.000 1.165 60 Q CA -0.709 54.782 55.803 -0.519 0.000 0.371 60 Q CB 1.535 29.648 28.738 -1.043 0.000 5.665 60 Q HN -0.438 7.526 8.270 -0.261 0.148 0.313 61 K N 1.437 121.777 120.400 -0.101 0.000 2.316 61 K HA -0.064 4.364 4.320 0.180 0.000 0.289 61 K C -0.826 175.819 176.600 0.075 0.000 1.070 61 K CA -0.370 55.983 56.287 0.110 0.000 0.928 61 K CB 0.387 32.966 32.500 0.133 0.000 1.039 61 K HN -0.453 7.626 8.250 -0.285 0.000 0.480 62 N N 7.714 126.445 118.700 0.052 0.000 2.497 62 N HA 0.130 4.749 4.740 -0.478 -0.165 0.271 62 N C -0.782 174.617 175.510 -0.185 0.000 1.142 62 N CA 0.270 53.202 53.050 -0.197 0.000 0.965 62 N CB 0.930 39.343 38.487 -0.124 0.000 1.077 62 N HN 0.347 8.785 8.380 0.097 0.000 0.462 63 V N 1.546 121.298 119.914 -0.270 0.000 3.130 63 V HA 0.438 4.482 4.120 -0.128 0.000 0.310 63 V C -2.117 173.864 176.094 -0.188 0.000 1.158 63 V CA -2.694 59.502 62.300 -0.172 0.000 1.029 63 V CB 3.794 35.541 31.823 -0.126 0.000 1.057 63 V HN 0.396 8.336 8.190 -0.417 0.000 0.436 64 A N -0.093 122.652 122.820 -0.124 0.000 2.462 64 A HA -0.019 4.233 4.320 -0.113 0.000 0.243 64 A C 0.255 177.776 177.584 -0.104 0.000 1.076 64 A CA 0.217 52.191 52.037 -0.105 0.000 0.773 64 A CB 0.268 19.225 19.000 -0.070 0.000 1.010 64 A HN 0.042 8.131 8.150 -0.101 0.000 0.493 65 c N 2.682 121.225 118.600 -0.096 0.000 2.605 65 c HA -0.132 4.515 4.570 -0.094 -0.134 0.404 65 c C 1.153 175.206 174.090 -0.062 0.000 1.284 65 c CA 0.131 56.410 56.329 -0.082 0.000 2.199 65 c CB -0.119 42.352 42.510 -0.066 0.000 2.647 65 c HN -0.050 8.124 8.230 -0.093 0.000 0.604 66 K N 3.565 123.929 120.400 -0.059 0.000 2.211 66 K HA -0.093 4.203 4.320 -0.040 0.000 0.201 66 K C 0.835 177.408 176.600 -0.045 0.000 1.052 66 K CA 1.219 57.479 56.287 -0.044 0.000 0.973 66 K CB 0.397 32.876 32.500 -0.035 0.000 0.766 66 K HN 0.411 9.119 8.250 -0.067 -0.499 0.466 67 D N -1.760 118.603 120.400 -0.060 0.000 3.771 67 D HA -0.319 4.252 4.640 -0.115 0.000 0.145 67 D C 0.636 176.898 176.300 -0.064 0.000 0.892 67 D CA 2.031 55.982 54.000 -0.081 0.000 1.080 67 D CB -0.897 39.857 40.800 -0.076 0.000 0.498 67 D HN -0.148 8.446 8.370 -0.064 -0.262 0.499 68 G N -0.419 108.356 108.800 -0.042 0.000 2.340 68 G HA2 -0.118 3.833 3.960 -0.016 0.000 0.282 68 G HA3 -0.118 3.837 3.960 -0.009 0.000 0.282 68 G C -2.004 172.883 174.900 -0.021 0.000 1.312 68 G CA -0.760 44.327 45.100 -0.021 0.000 0.942 68 G HN 0.084 8.350 8.290 -0.039 0.000 0.495 69 Q N -0.901 118.890 119.800 -0.015 0.000 3.072 69 Q HA 0.303 4.630 4.340 -0.022 0.000 0.231 69 Q C -0.206 175.766 176.000 -0.047 0.000 1.167 69 Q CA 0.267 56.057 55.803 -0.021 0.000 0.318 69 Q CB 0.936 29.671 28.738 -0.004 0.000 5.789 69 Q HN 0.086 8.501 8.270 -0.004 -0.147 0.322 70 T N -7.006 107.515 114.554 -0.055 0.000 3.296 70 T HA 0.155 4.430 4.350 -0.125 0.000 0.285 70 T C -0.882 173.723 174.700 -0.158 0.000 1.014 70 T CA -1.121 60.915 62.100 -0.107 0.000 0.920 70 T CB -0.140 68.673 68.868 -0.092 0.000 1.143 70 T HN -0.024 8.195 8.240 -0.035 0.000 0.522 71 N N -1.227 117.418 118.700 -0.092 0.000 2.484 71 N HA -0.036 4.673 4.740 -0.050 0.000 0.245 71 N C -2.059 173.358 175.510 -0.156 0.000 1.184 71 N CA -0.944 52.083 53.050 -0.040 0.000 0.884 71 N CB -1.367 37.200 38.487 0.133 0.000 1.182 71 N HN -0.277 8.073 8.380 -0.050 0.000 0.493 72 c N -1.819 116.538 118.600 -0.406 0.000 2.454 72 c HA 0.916 5.588 4.570 -0.156 -0.195 0.336 72 c C -1.320 172.335 174.090 -0.725 0.000 1.189 72 c CA -0.176 55.938 56.329 -0.357 0.000 1.877 72 c CB 3.086 45.472 42.510 -0.208 0.000 2.348 72 c HN -0.706 7.169 8.230 -0.414 0.106 0.508 73 Y N -1.522 118.712 120.300 -0.109 0.000 2.479 73 Y HA 0.512 5.232 4.550 -0.087 -0.222 0.338 73 Y C -1.918 173.900 175.900 -0.136 0.000 1.055 73 Y CA -1.298 56.736 58.100 -0.111 0.000 1.023 73 Y CB 4.218 42.609 38.460 -0.115 0.000 1.287 73 Y HN 0.637 8.894 8.280 -0.038 0.000 0.447 74 Q N 3.474 123.276 119.800 0.004 0.000 2.271 74 Q HA 0.781 5.310 4.340 -0.030 -0.207 0.258 74 Q C -0.143 175.835 176.000 -0.038 0.000 0.936 74 Q CA -2.407 53.384 55.803 -0.021 0.000 0.909 74 Q CB 3.789 32.513 28.738 -0.024 0.000 1.253 74 Q HN 0.798 8.968 8.270 0.009 0.105 0.440 75 S N 6.122 121.833 115.700 0.018 0.000 2.562 75 S HA 0.163 4.752 4.470 -0.110 -0.185 0.281 75 S C 1.178 175.890 174.600 0.187 0.000 1.333 75 S CA -0.366 57.850 58.200 0.028 0.000 1.052 75 S CB 0.771 64.024 63.200 0.089 0.000 0.884 75 S HN 0.436 8.773 8.310 0.045 0.000 0.506 76 Y N 3.268 123.649 120.300 0.134 0.000 2.242 76 Y HA -0.218 4.391 4.550 0.099 0.000 0.291 76 Y C 0.565 176.605 175.900 0.234 0.000 1.137 76 Y CA 1.923 60.105 58.100 0.135 0.000 1.181 76 Y CB -0.481 38.027 38.460 0.080 0.000 0.989 76 Y HN 0.292 8.854 8.280 -0.099 -0.341 0.527 77 S N -2.421 113.470 115.700 0.319 0.000 2.632 77 S HA 0.003 4.580 4.470 0.179 0.000 0.271 77 S C -0.397 174.207 174.600 0.007 0.000 1.260 77 S CA -0.585 57.718 58.200 0.171 0.000 1.010 77 S CB 1.945 65.208 63.200 0.105 0.000 0.965 77 S HN -0.252 8.217 8.310 0.265 0.000 0.534 78 T N 2.893 117.343 114.554 -0.173 0.000 2.856 78 T HA -0.121 4.011 4.350 -0.558 -0.117 0.292 78 T C -0.721 173.916 174.700 -0.104 0.000 0.980 78 T CA 0.978 62.880 62.100 -0.329 0.000 1.091 78 T CB 0.546 69.239 68.868 -0.292 0.000 0.936 78 T HN 0.171 8.362 8.240 -0.082 0.000 0.503 79 M N 5.338 124.897 119.600 -0.068 0.000 2.602 79 M HA 0.345 4.979 4.480 0.016 -0.144 0.312 79 M C -1.280 175.036 176.300 0.026 0.000 1.181 79 M CA -3.170 52.136 55.300 0.010 0.000 0.910 79 M CB 4.037 36.668 32.600 0.051 0.000 1.723 79 M HN 0.512 8.632 8.290 -0.102 0.110 0.459 80 S N 2.320 118.053 115.700 0.055 0.000 2.481 80 S HA 0.336 4.997 4.470 0.069 -0.150 0.276 80 S C -0.454 174.210 174.600 0.106 0.000 1.247 80 S CA -0.390 57.864 58.200 0.090 0.000 1.053 80 S CB 0.228 63.498 63.200 0.116 0.000 0.925 80 S HN 0.240 8.926 8.310 0.058 -0.341 0.491 81 I N 1.677 122.305 120.570 0.095 0.000 3.042 81 I HA 1.032 5.263 4.170 -0.128 -0.137 0.310 81 I C -1.975 174.192 176.117 0.083 0.000 1.117 81 I CA -2.574 58.731 61.300 0.010 0.000 1.003 81 I CB 4.713 42.712 38.000 -0.002 0.000 1.228 81 I HN 0.486 8.751 8.210 0.092 0.000 0.443 82 T N 3.474 118.055 114.554 0.045 0.000 2.812 82 T HA 0.615 5.207 4.350 0.107 -0.177 0.282 82 T C -1.750 173.000 174.700 0.083 0.000 0.990 82 T CA -0.228 61.952 62.100 0.133 0.000 0.960 82 T CB 2.350 71.379 68.868 0.268 0.000 0.948 82 T HN 0.525 8.723 8.240 -0.070 0.000 0.438 83 D N 6.956 127.399 120.400 0.072 0.000 2.277 83 D HA 0.259 4.897 4.640 -0.003 0.000 0.249 83 D C -1.551 174.815 176.300 0.111 0.000 1.134 83 D CA -0.391 53.640 54.000 0.052 0.000 0.863 83 D CB 2.117 42.950 40.800 0.055 0.000 1.143 83 D HN 0.105 8.521 8.370 0.075 0.000 0.458 84 c N 4.829 123.485 118.600 0.094 0.000 2.301 84 c HA 0.728 5.584 4.570 0.184 -0.176 0.323 84 c C -1.517 172.685 174.090 0.187 0.000 1.265 84 c CA -1.733 54.676 56.329 0.133 0.000 1.503 84 c CB 0.792 43.311 42.510 0.016 0.000 2.195 84 c HN -0.002 8.248 8.230 0.034 0.000 0.477 85 R N 1.930 122.609 120.500 0.298 0.000 2.574 85 R HA 0.810 5.471 4.340 0.257 -0.167 0.288 85 R C -1.240 175.207 176.300 0.244 0.000 1.004 85 R CA -2.158 54.096 56.100 0.257 0.000 0.895 85 R CB 3.093 33.474 30.300 0.135 0.000 1.191 85 R HN 0.125 8.577 8.270 0.304 0.000 0.444 86 E N 6.550 126.825 120.200 0.126 0.000 2.442 86 E HA -0.054 4.224 4.350 -0.470 -0.211 0.262 86 E C 0.506 177.057 176.600 -0.082 0.000 1.004 86 E CA 1.054 57.351 56.400 -0.172 0.000 0.928 86 E CB 0.932 30.530 29.700 -0.170 0.000 0.937 86 E HN 0.023 8.487 8.360 0.175 0.000 0.446 87 T N 1.697 116.175 114.554 -0.126 0.000 2.847 87 T HA 0.122 4.454 4.350 -0.029 0.000 0.279 87 T C 0.826 175.490 174.700 -0.061 0.000 0.984 87 T CA -1.022 61.041 62.100 -0.062 0.000 0.988 87 T CB 1.124 69.963 68.868 -0.049 0.000 1.040 87 T HN 0.160 8.272 8.240 -0.213 0.000 0.528 88 G N -0.810 107.970 108.800 -0.034 0.000 2.432 88 G HA2 -0.130 3.820 3.960 -0.018 0.000 0.219 88 G HA3 -0.130 3.815 3.960 -0.025 0.000 0.219 88 G C 0.229 175.109 174.900 -0.033 0.000 1.135 88 G CA 0.931 46.015 45.100 -0.027 0.000 0.767 88 G HN 0.220 8.495 8.290 -0.024 0.000 0.550 89 S N -1.453 114.223 115.700 -0.039 0.000 2.593 89 S HA 0.071 4.524 4.470 -0.029 0.000 0.217 89 S C 1.232 175.799 174.600 -0.054 0.000 0.966 89 S CA -0.024 58.153 58.200 -0.037 0.000 0.914 89 S CB 0.124 63.306 63.200 -0.030 0.000 0.776 89 S HN -0.146 8.110 8.310 -0.040 0.031 0.523 90 S N 3.510 119.160 115.700 -0.083 0.000 2.549 90 S HA -0.031 4.439 4.470 0.000 0.000 0.286 90 S C -1.918 172.643 174.600 -0.065 0.000 1.314 90 S CA 0.543 58.674 58.200 -0.115 0.000 1.062 90 S CB 0.416 63.487 63.200 -0.215 0.000 0.865 90 S HN -0.516 nan 8.310 nan 0.000 0.498 91 K N 7.373 127.748 120.400 -0.041 0.000 2.587 91 K HA 0.155 4.492 4.320 0.028 0.000 0.256 91 K C -1.747 174.880 176.600 0.045 0.000 0.974 91 K CA 0.126 56.420 56.287 0.012 0.000 0.855 91 K CB 2.636 35.141 32.500 0.009 0.000 1.292 91 K HN -0.075 8.142 8.250 -0.056 0.000 0.444 92 Y N 7.962 128.246 120.300 -0.027 0.000 2.811 92 Y HA -0.124 4.421 4.550 -0.009 0.000 0.334 92 Y C -0.994 174.900 175.900 -0.010 0.000 1.247 92 Y CA -0.263 57.830 58.100 -0.012 0.000 1.526 92 Y CB 0.399 38.858 38.460 -0.003 0.000 1.284 92 Y HN 0.508 8.919 8.280 0.218 0.000 0.586 93 P HA 0.073 3.531 4.420 -1.604 0.000 0.255 93 P C -1.481 175.616 177.300 -0.340 0.000 1.248 93 P CA 0.376 62.910 63.100 -0.943 0.000 0.807 93 P CB 1.107 32.282 31.700 -0.875 0.000 1.150 94 N N 2.217 120.806 118.700 -0.185 0.000 3.229 94 N HA 0.145 4.827 4.740 -0.097 0.000 0.275 94 N C -1.267 174.199 175.510 -0.073 0.000 1.225 94 N CA -0.736 52.252 53.050 -0.103 0.000 1.119 94 N CB -0.802 37.636 38.487 -0.082 0.000 1.392 94 N HN -0.122 8.075 8.380 -0.172 0.081 0.520 95 c N 1.242 119.815 118.600 -0.044 0.000 2.585 95 c HA 0.254 4.745 4.570 -0.132 0.000 0.406 95 c C 0.005 174.007 174.090 -0.147 0.000 1.312 95 c CA -0.492 55.792 56.329 -0.075 0.000 1.924 95 c CB -1.837 40.742 42.510 0.116 0.000 2.578 95 c HN -0.471 7.693 8.230 -0.032 0.047 0.580 96 A N 6.009 128.596 122.820 -0.388 0.000 2.398 96 A HA 0.547 4.985 4.320 -0.087 -0.170 0.301 96 A C -2.311 174.963 177.584 -0.516 0.000 1.041 96 A CA -1.156 50.718 52.037 -0.272 0.000 0.711 96 A CB 3.385 22.305 19.000 -0.134 0.000 1.240 96 A HN 0.553 8.399 8.150 -0.506 0.000 0.420 97 Y N 0.767 121.085 120.300 0.030 0.000 2.477 97 Y HA 0.326 5.059 4.550 0.041 -0.158 0.347 97 Y C -0.611 175.317 175.900 0.047 0.000 0.981 97 Y CA -0.790 57.336 58.100 0.043 0.000 1.033 97 Y CB 4.629 43.123 38.460 0.057 0.000 1.245 97 Y HN 0.351 8.994 8.280 0.113 -0.295 0.455 98 K N 3.072 123.583 120.400 0.186 0.000 2.297 98 K HA 0.209 4.599 4.320 0.117 0.000 0.286 98 K C -0.425 176.277 176.600 0.171 0.000 1.053 98 K CA -1.078 55.293 56.287 0.140 0.000 0.940 98 K CB 0.951 33.508 32.500 0.096 0.000 1.019 98 K HN 0.556 8.907 8.250 0.168 0.000 0.475 99 T N 10.372 125.015 114.554 0.148 0.000 2.744 99 T HA 0.409 5.012 4.350 0.178 -0.146 0.291 99 T C -0.464 174.296 174.700 0.100 0.000 0.957 99 T CA 0.671 62.861 62.100 0.150 0.000 1.002 99 T CB 0.926 69.891 68.868 0.161 0.000 0.919 99 T HN 0.361 8.679 8.240 0.130 0.000 0.468 100 T N 9.455 124.064 114.554 0.093 0.000 2.841 100 T HA 0.315 4.696 4.350 0.051 0.000 0.285 100 T C -1.645 173.085 174.700 0.051 0.000 0.991 100 T CA -0.646 61.491 62.100 0.062 0.000 0.966 100 T CB 2.008 70.912 68.868 0.060 0.000 0.962 100 T HN 0.449 8.755 8.240 0.111 0.000 0.438 101 Q N 6.781 126.597 119.800 0.026 0.000 2.293 101 Q HA 0.156 4.628 4.340 0.024 -0.117 0.251 101 Q C -0.957 175.059 176.000 0.028 0.000 0.930 101 Q CA 0.499 56.311 55.803 0.015 0.000 0.893 101 Q CB 1.098 29.825 28.738 -0.018 0.000 1.215 101 Q HN 0.417 8.699 8.270 0.020 0.000 0.425 102 A N 3.816 126.659 122.820 0.038 0.000 2.602 102 A HA 0.351 4.689 4.320 0.029 0.000 0.290 102 A C -2.910 174.696 177.584 0.036 0.000 1.114 102 A CA -0.643 51.416 52.037 0.037 0.000 0.683 102 A CB 3.507 22.534 19.000 0.045 0.000 1.281 102 A HN 0.711 8.891 8.150 0.049 0.000 0.416 103 N N -0.200 118.514 118.700 0.025 0.000 2.540 103 N HA 0.838 5.813 4.740 0.013 -0.227 0.275 103 N C -1.208 174.295 175.510 -0.012 0.000 1.053 103 N CA -0.303 52.751 53.050 0.006 0.000 0.876 103 N CB 2.562 41.045 38.487 -0.006 0.000 1.284 103 N HN 0.231 8.626 8.380 0.025 0.000 0.518 104 K N 1.081 121.469 120.400 -0.019 0.000 2.509 104 K HA 0.439 4.746 4.320 -0.023 0.000 0.266 104 K C -1.886 174.663 176.600 -0.086 0.000 0.987 104 K CA -3.013 53.268 56.287 -0.011 0.000 0.868 104 K CB 4.917 37.468 32.500 0.085 0.000 1.421 104 K HN 0.202 8.447 8.250 -0.007 0.000 0.444 105 H N 0.375 119.488 119.070 0.072 0.000 2.683 105 H HA 0.328 5.065 4.556 0.068 -0.140 0.339 105 H C 0.612 175.974 175.328 0.057 0.000 1.081 105 H CA 1.109 57.194 56.048 0.063 0.000 1.432 105 H CB 0.493 30.286 29.762 0.053 0.000 1.462 105 H HN 0.263 8.611 8.280 0.113 0.000 0.557 106 I N -2.406 118.247 120.570 0.139 0.000 2.577 106 I HA 0.549 4.747 4.170 0.047 0.000 0.305 106 I C -1.757 174.300 176.117 -0.100 0.000 0.986 106 I CA -1.424 59.895 61.300 0.033 0.000 1.189 106 I CB 2.286 40.355 38.000 0.116 0.000 1.355 106 I HN 0.093 8.386 8.210 0.138 0.000 0.476 107 I N 2.958 123.333 120.570 -0.325 0.000 2.447 107 I HA 0.771 5.080 4.170 -0.174 -0.244 0.287 107 I C -1.173 174.677 176.117 -0.446 0.000 1.023 107 I CA -1.595 59.533 61.300 -0.286 0.000 1.083 107 I CB 2.093 39.966 38.000 -0.212 0.000 1.245 107 I HN 0.211 8.106 8.210 -0.524 0.000 0.434 108 V N 2.857 122.615 119.914 -0.260 0.000 2.769 108 V HA 0.854 4.923 4.120 -0.288 -0.121 0.312 108 V C -2.081 173.941 176.094 -0.120 0.000 1.061 108 V CA -3.791 58.368 62.300 -0.234 0.000 0.931 108 V CB 3.524 35.198 31.823 -0.248 0.000 1.010 108 V HN 0.430 8.523 8.190 -0.162 0.000 0.433 109 A N 2.211 124.974 122.820 -0.095 0.000 2.331 109 A HA 0.470 4.959 4.320 -0.023 -0.183 0.283 109 A C -1.017 176.460 177.584 -0.179 0.000 1.142 109 A CA -1.654 50.354 52.037 -0.049 0.000 0.812 109 A CB 1.466 20.520 19.000 0.089 0.000 1.074 109 A HN 0.047 8.153 8.150 -0.074 0.000 0.497 110 c N 2.684 121.169 118.600 -0.190 0.000 2.561 110 c HA 0.881 5.309 4.570 -0.533 -0.178 0.319 110 c C -1.220 172.495 174.090 -0.626 0.000 1.198 110 c CA -0.958 55.044 56.329 -0.545 0.000 1.665 110 c CB 2.990 44.977 42.510 -0.872 0.000 2.258 110 c HN 0.322 8.530 8.230 -0.038 0.000 0.493 111 E N 0.518 120.331 120.200 -0.645 0.000 2.407 111 E HA 0.106 4.401 4.350 -0.092 0.000 0.279 111 E C -1.504 175.006 176.600 -0.149 0.000 1.012 111 E CA -0.439 55.805 56.400 -0.260 0.000 0.800 111 E CB 4.327 33.962 29.700 -0.109 0.000 1.276 111 E HN 0.297 8.267 8.360 -0.650 0.000 0.452 112 G N 0.675 109.531 108.800 0.094 0.000 2.592 112 G HA2 -0.315 3.654 3.960 0.015 0.000 0.684 112 G HA3 -0.315 3.685 3.960 0.066 0.000 0.684 112 G C -2.568 172.416 174.900 0.139 0.000 1.291 112 G CA -0.493 44.653 45.100 0.077 0.000 0.891 112 G HN 0.006 8.409 8.290 0.187 0.000 0.544 113 N N -0.401 118.342 118.700 0.070 0.000 2.576 113 N HA 0.289 5.075 4.740 0.077 0.000 0.269 113 N C -1.641 173.886 175.510 0.030 0.000 1.058 113 N CA -2.160 50.924 53.050 0.056 0.000 0.860 113 N CB 0.364 38.872 38.487 0.036 0.000 1.249 113 N HN -0.070 8.338 8.380 0.046 0.000 0.525 114 P HA 0.057 4.506 4.420 0.049 0.000 0.274 114 P C -2.307 175.033 177.300 0.067 0.000 1.237 114 P CA -0.344 62.780 63.100 0.041 0.000 0.793 114 P CB 1.611 33.319 31.700 0.013 0.000 0.977 115 Y N 2.212 122.466 120.300 -0.077 0.000 2.556 115 Y HA -0.128 4.614 4.550 -0.086 -0.244 0.352 115 Y C -1.112 174.705 175.900 -0.138 0.000 1.006 115 Y CA -0.176 57.864 58.100 -0.100 0.000 1.277 115 Y CB -0.472 37.923 38.460 -0.109 0.000 1.136 115 Y HN -0.001 8.379 8.280 0.167 0.000 0.523 116 V N 1.357 121.068 119.914 -0.338 0.000 3.160 116 V HA 0.662 4.601 4.120 -0.302 0.000 0.310 116 V C -2.831 172.982 176.094 -0.468 0.000 1.181 116 V CA -4.882 57.222 62.300 -0.326 0.000 1.047 116 V CB 1.676 33.385 31.823 -0.191 0.000 1.068 116 V HN -0.182 7.788 8.190 -0.368 0.000 0.441 117 P HA 0.223 4.408 4.420 -0.677 -0.172 0.271 117 P C -0.241 176.617 177.300 -0.737 0.000 1.216 117 P CA 0.222 62.824 63.100 -0.829 0.000 0.771 117 P CB 0.060 30.891 31.700 -1.448 0.000 0.864 118 V N -6.163 113.417 119.914 -0.557 0.000 3.485 118 V HA 0.333 4.320 4.120 -0.221 0.000 0.280 118 V C -1.089 174.769 176.094 -0.393 0.000 1.495 118 V CA -0.555 61.505 62.300 -0.400 0.000 1.018 118 V CB 2.428 33.979 31.823 -0.453 0.000 0.818 118 V HN 0.539 8.413 8.190 -0.527 0.000 0.436 119 H N -1.990 117.138 119.070 0.097 0.000 2.996 119 H HA 0.346 5.139 4.556 0.395 0.000 0.368 119 H C -2.001 173.460 175.328 0.220 0.000 1.185 119 H CA -1.210 54.980 56.048 0.238 0.000 1.160 119 H CB 3.700 33.518 29.762 0.092 0.000 1.820 119 H HN -0.830 7.338 8.280 -0.188 0.000 0.547 120 F N 2.779 122.798 119.950 0.115 0.000 2.390 120 F HA -0.050 4.501 4.527 0.040 0.000 0.361 120 F C -1.186 174.571 175.800 -0.073 0.000 1.124 120 F CA -0.118 57.793 58.000 -0.147 0.000 1.149 120 F CB 0.695 39.155 39.000 -0.900 0.000 1.160 120 F HN 0.388 8.867 8.300 0.297 0.000 0.501 121 D N 8.181 128.344 120.400 -0.396 0.000 2.259 121 D HA 0.080 4.682 4.640 -0.063 0.000 0.216 121 D C -0.888 175.317 176.300 -0.158 0.000 0.961 121 D CA 1.346 55.231 54.000 -0.191 0.000 0.878 121 D CB 2.408 43.107 40.800 -0.169 0.000 1.009 121 D HN 0.445 8.433 8.370 -0.636 0.000 0.490 122 A N -5.413 117.200 122.820 -0.344 0.000 2.515 122 A HA 0.227 4.596 4.320 0.082 0.000 0.292 122 A C -2.810 174.724 177.584 -0.083 0.000 1.065 122 A CA -0.409 51.578 52.037 -0.083 0.000 0.641 122 A CB 1.629 20.593 19.000 -0.060 0.000 1.306 122 A HN -0.549 7.155 8.150 -0.743 0.000 0.441 123 S N -1.671 114.088 115.700 0.098 0.000 2.595 123 S HA 0.997 5.654 4.470 0.086 -0.135 0.281 123 S C -1.124 173.535 174.600 0.099 0.000 1.117 123 S CA -1.203 57.075 58.200 0.130 0.000 0.873 123 S CB 3.852 67.195 63.200 0.238 0.000 1.108 123 S HN 0.031 8.409 8.310 0.114 0.000 0.477 124 V N 0.000 119.987 119.914 0.121 0.000 2.409 124 V HA 0.000 4.177 4.120 0.094 0.000 0.244 124 V CA 0.000 62.370 62.300 0.116 0.000 1.235 124 V CB 0.000 31.862 31.823 0.064 0.000 1.184 124 V HN 0.000 8.281 8.190 0.151 0.000 0.556