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 2wyt_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGVTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 4.351 4.320 0.052 0.000 0.244 1 A C 0.000 177.622 177.584 0.064 0.000 1.274 1 A CA 0.000 52.072 52.037 0.058 0.000 0.836 1 A CB 0.000 19.044 19.000 0.073 0.000 0.831 2 T N 2.243 116.836 114.554 0.066 0.000 2.897 2 T HA 0.178 4.563 4.350 0.059 0.000 0.294 2 T C -0.961 173.796 174.700 0.095 0.000 1.004 2 T CA -0.372 61.767 62.100 0.065 0.000 1.106 2 T CB 0.821 69.715 68.868 0.043 0.000 0.949 2 T HN 0.104 8.383 8.240 0.064 0.000 0.520 3 K N 4.647 125.099 120.400 0.086 0.000 2.435 3 K HA 0.866 5.454 4.320 0.159 -0.172 0.251 3 K C -1.367 175.279 176.600 0.078 0.000 0.954 3 K CA -1.609 54.747 56.287 0.115 0.000 0.820 3 K CB 4.504 37.075 32.500 0.118 0.000 1.292 3 K HN 0.382 8.671 8.250 0.064 0.000 0.436 4 A N 1.270 124.158 122.820 0.113 0.000 2.569 4 A HA 0.983 5.522 4.320 0.025 -0.204 0.290 4 A C -2.860 174.824 177.584 0.167 0.000 1.136 4 A CA -1.693 50.385 52.037 0.067 0.000 0.710 4 A CB 4.343 23.281 19.000 -0.103 0.000 1.303 4 A HN 0.583 8.839 8.150 0.178 0.000 0.413 5 V N -1.783 118.201 119.914 0.117 0.000 3.120 5 V HA 0.941 5.320 4.120 0.144 -0.172 0.303 5 V C -2.407 173.750 176.094 0.105 0.000 1.238 5 V CA -2.219 60.145 62.300 0.107 0.000 1.008 5 V CB 4.743 36.569 31.823 0.005 0.000 1.064 5 V HN 0.227 8.446 8.190 0.047 0.000 0.434 6 C N 5.432 124.794 119.300 0.104 0.000 2.642 6 C HA 0.365 4.851 4.460 0.042 0.000 0.344 6 C C -2.329 172.676 174.990 0.026 0.000 1.110 6 C CA -1.883 57.181 59.018 0.077 0.000 1.298 6 C CB 2.760 30.600 27.740 0.167 0.000 1.827 6 C HN 0.438 8.709 8.230 0.068 0.000 0.467 7 V N 8.576 128.494 119.914 0.006 0.000 2.350 7 V HA 0.405 4.667 4.120 -0.011 -0.149 0.276 7 V C -0.967 175.124 176.094 -0.004 0.000 1.028 7 V CA -0.188 62.109 62.300 -0.006 0.000 0.860 7 V CB 0.618 32.434 31.823 -0.012 0.000 0.990 7 V HN 0.687 8.879 8.190 0.003 0.000 0.453 8 L N 8.733 129.955 121.223 -0.002 0.000 2.289 8 L HA 0.414 4.847 4.340 -0.010 -0.099 0.285 8 L C -0.511 176.349 176.870 -0.017 0.000 1.049 8 L CA -0.434 54.402 54.840 -0.006 0.000 0.804 8 L CB 0.767 42.833 42.059 0.011 0.000 1.195 8 L HN 0.435 8.664 8.230 -0.003 0.000 0.428 9 K N 0.072 120.458 120.400 -0.023 0.000 2.536 9 K HA 0.745 5.191 4.320 -0.025 -0.141 0.269 9 K C -0.981 175.601 176.600 -0.030 0.000 0.965 9 K CA -1.345 54.927 56.287 -0.025 0.000 0.860 9 K CB 5.143 37.630 32.500 -0.021 0.000 1.423 9 K HN 0.150 8.385 8.250 -0.025 0.000 0.438 10 G N 0.355 109.138 108.800 -0.028 0.000 2.753 10 G HA2 0.272 4.414 3.960 -0.034 0.000 0.303 10 G HA3 0.272 4.213 3.960 -0.031 0.000 0.303 10 G C -1.584 173.303 174.900 -0.022 0.000 1.242 10 G CA 0.048 45.131 45.100 -0.030 0.000 0.810 10 G HN 0.256 8.531 8.290 -0.026 0.000 0.515 11 D N 0.072 120.460 120.400 -0.019 0.000 2.347 11 D HA 0.008 4.641 4.640 -0.012 0.000 0.213 11 D C 0.199 176.493 176.300 -0.010 0.000 0.985 11 D CA 1.133 55.126 54.000 -0.012 0.000 0.879 11 D CB 0.259 41.053 40.800 -0.009 0.000 0.919 11 D HN 0.134 8.492 8.370 -0.020 0.000 0.526 12 G N 0.354 109.147 108.800 -0.012 0.000 3.135 12 G HA2 0.416 4.372 3.960 -0.008 0.000 0.159 12 G HA3 0.416 4.372 3.960 -0.007 0.000 0.159 12 G C -2.155 172.737 174.900 -0.014 0.000 1.244 12 G CA -0.515 44.579 45.100 -0.010 0.000 0.965 12 G HN -0.285 7.954 8.290 -0.015 0.041 0.599 13 P HA 0.104 4.514 4.420 -0.016 0.000 0.255 13 P C -0.992 176.291 177.300 -0.027 0.000 1.248 13 P CA -0.199 62.890 63.100 -0.018 0.000 0.807 13 P CB 0.193 31.884 31.700 -0.015 0.000 1.150 14 V N 1.619 121.513 119.914 -0.034 0.000 2.488 14 V HA 0.230 4.534 4.120 -0.054 -0.217 0.277 14 V C -1.393 174.677 176.094 -0.040 0.000 1.046 14 V CA 0.010 62.282 62.300 -0.048 0.000 0.986 14 V CB -0.223 31.563 31.823 -0.061 0.000 0.989 14 V HN -0.311 7.803 8.190 -0.031 0.057 0.475 15 Q N 4.800 124.576 119.800 -0.040 0.000 2.435 15 Q HA 0.790 5.305 4.340 -0.028 -0.192 0.282 15 Q C -1.808 174.172 176.000 -0.033 0.000 1.020 15 Q CA -1.939 53.845 55.803 -0.032 0.000 0.820 15 Q CB 4.851 33.573 28.738 -0.026 0.000 1.436 15 Q HN 0.031 8.274 8.270 -0.045 0.000 0.395 16 G N -1.643 107.141 108.800 -0.026 0.000 2.559 16 G HA2 0.759 4.790 3.960 -0.030 0.000 0.291 16 G HA3 0.759 4.708 3.960 -0.035 -0.010 0.291 16 G C -3.194 171.689 174.900 -0.029 0.000 1.424 16 G CA 0.201 45.283 45.100 -0.030 0.000 0.786 16 G HN -0.132 8.145 8.290 -0.021 0.000 0.485 17 I N -0.587 119.954 120.570 -0.048 0.000 2.499 17 I HA 0.684 5.002 4.170 -0.051 -0.179 0.288 17 I C -1.809 174.232 176.117 -0.125 0.000 1.048 17 I CA -0.937 60.321 61.300 -0.070 0.000 1.062 17 I CB 3.629 41.585 38.000 -0.073 0.000 1.238 17 I HN -0.330 7.847 8.210 -0.055 0.000 0.426 18 I N 6.185 126.671 120.570 -0.139 0.000 2.465 18 I HA 0.436 4.532 4.170 -0.347 -0.134 0.291 18 I C -1.772 174.087 176.117 -0.430 0.000 1.014 18 I CA -2.783 58.349 61.300 -0.280 0.000 1.093 18 I CB 1.627 39.538 38.000 -0.148 0.000 1.267 18 I HN 0.492 8.652 8.210 -0.084 0.000 0.431 19 N N 5.063 123.264 118.700 -0.832 0.000 2.430 19 N HA 0.526 5.118 4.740 -0.461 -0.128 0.298 19 N C -1.429 173.455 175.510 -1.042 0.000 1.130 19 N CA -1.067 51.423 53.050 -0.932 0.000 0.894 19 N CB 4.510 42.171 38.487 -1.376 0.000 1.209 19 N HN 0.586 8.371 8.380 -0.991 0.000 0.503 20 F N -1.520 118.219 119.950 -0.352 0.000 2.565 20 F HA 0.854 5.661 4.527 0.072 -0.237 0.313 20 F C -1.017 174.863 175.800 0.133 0.000 1.091 20 F CA -1.680 56.304 58.000 -0.027 0.000 0.915 20 F CB 4.527 43.525 39.000 -0.004 0.000 1.208 20 F HN 0.446 8.742 8.300 -0.007 0.000 0.453 21 E N 1.493 121.974 120.200 0.468 0.000 2.290 21 E HA 0.576 5.278 4.350 0.290 -0.178 0.274 21 E C -2.567 174.182 176.600 0.248 0.000 0.889 21 E CA -1.207 55.408 56.400 0.357 0.000 0.760 21 E CB 4.499 34.447 29.700 0.413 0.000 1.206 21 E HN 0.458 9.113 8.360 0.490 0.000 0.419 22 Q N 7.667 127.570 119.800 0.171 0.000 2.464 22 Q HA 0.527 5.104 4.340 0.120 -0.165 0.256 22 Q C -0.209 175.843 176.000 0.086 0.000 1.020 22 Q CA -1.366 54.509 55.803 0.120 0.000 0.716 22 Q CB 2.573 31.374 28.738 0.104 0.000 1.230 22 Q HN 0.590 8.955 8.270 0.158 0.000 0.494 23 K N 5.369 125.811 120.400 0.070 0.000 2.211 23 K HA -0.145 4.207 4.320 0.053 0.000 0.203 23 K C 0.203 176.825 176.600 0.037 0.000 1.050 23 K CA 2.905 59.221 56.287 0.049 0.000 0.945 23 K CB 0.473 32.993 32.500 0.035 0.000 0.732 23 K HN 0.663 8.956 8.250 0.071 0.000 0.451 24 E N -2.669 117.552 120.200 0.035 0.000 2.317 24 E HA 0.255 4.619 4.350 0.023 0.000 0.270 24 E C -1.237 175.377 176.600 0.024 0.000 0.885 24 E CA -1.843 54.572 56.400 0.025 0.000 0.760 24 E CB 3.247 32.957 29.700 0.018 0.000 1.227 24 E HN -0.248 8.111 8.360 0.040 0.026 0.434 25 S N 3.698 119.408 115.700 0.017 0.000 2.546 25 S HA -0.197 4.283 4.470 0.016 0.000 0.290 25 S C 0.041 174.644 174.600 0.005 0.000 1.290 25 S CA 1.951 60.158 58.200 0.012 0.000 1.069 25 S CB 0.014 63.219 63.200 0.009 0.000 0.846 25 S HN 0.445 8.765 8.310 0.016 0.000 0.495 26 N N 0.310 119.010 118.700 -0.000 0.000 2.713 26 N HA -0.328 4.397 4.740 -0.025 0.000 0.251 26 N C -0.129 175.377 175.510 -0.006 0.000 1.117 26 N CA 1.671 54.711 53.050 -0.017 0.000 0.770 26 N CB -1.011 37.456 38.487 -0.034 0.000 1.137 26 N HN 0.535 8.917 8.380 0.003 0.000 0.566 27 G N -0.572 108.235 108.800 0.012 0.000 2.543 27 G HA2 0.283 4.257 3.960 0.024 0.000 0.290 27 G HA3 0.283 4.251 3.960 0.013 0.000 0.290 27 G C -2.663 172.259 174.900 0.037 0.000 1.310 27 G CA -1.221 43.892 45.100 0.020 0.000 1.025 27 G HN -0.303 7.845 8.290 0.018 0.152 0.502 28 P HA -0.127 4.436 4.420 0.063 -0.105 0.269 28 P C -1.181 176.174 177.300 0.091 0.000 1.209 28 P CA -0.203 62.934 63.100 0.061 0.000 0.776 28 P CB 0.401 32.131 31.700 0.050 0.000 0.876 29 V N 2.584 122.573 119.914 0.125 0.000 2.347 29 V HA 0.341 4.757 4.120 0.185 -0.186 0.280 29 V C -0.263 175.954 176.094 0.204 0.000 1.021 29 V CA -1.125 61.286 62.300 0.185 0.000 0.847 29 V CB 0.637 32.598 31.823 0.230 0.000 0.990 29 V HN 0.487 8.751 8.190 0.122 0.000 0.444 30 K N 7.721 128.259 120.400 0.228 0.000 2.205 30 K HA 0.419 5.009 4.320 0.190 -0.156 0.279 30 K C -1.111 175.720 176.600 0.386 0.000 1.027 30 K CA -0.407 56.029 56.287 0.249 0.000 0.932 30 K CB 1.289 33.877 32.500 0.146 0.000 1.032 30 K HN 0.350 8.738 8.250 0.231 0.000 0.466 31 V N 2.698 122.787 119.914 0.290 0.000 2.483 31 V HA 0.805 5.015 4.120 -0.210 -0.217 0.297 31 V C -1.655 174.564 176.094 0.209 0.000 1.027 31 V CA -1.084 61.240 62.300 0.040 0.000 0.855 31 V CB 2.011 33.812 31.823 -0.036 0.000 0.995 31 V HN 0.355 8.695 8.190 0.250 0.000 0.424 32 W N 3.172 124.352 121.300 -0.199 0.000 3.248 32 W HA 0.749 5.536 4.660 -0.111 -0.194 0.311 32 W C -2.602 173.846 176.519 -0.119 0.000 1.258 32 W CA -1.401 55.870 57.345 -0.123 0.000 1.191 32 W CB 3.257 32.670 29.460 -0.078 0.000 1.389 32 W HN 0.607 8.563 8.180 -0.374 0.000 0.561 33 G N -0.542 108.234 108.800 -0.040 0.000 2.398 33 G HA2 0.080 4.097 3.960 -0.223 0.000 0.251 33 G HA3 0.080 3.989 3.960 -0.086 0.000 0.251 33 G C -3.068 171.801 174.900 -0.051 0.000 1.277 33 G CA 0.543 45.569 45.100 -0.123 0.000 0.927 33 G HN -0.207 8.133 8.290 0.083 0.000 0.477 34 S N -0.405 115.255 115.700 -0.068 0.000 2.541 34 S HA 1.032 5.678 4.470 -0.062 -0.213 0.271 34 S C -1.903 172.658 174.600 -0.065 0.000 1.133 34 S CA -1.778 56.388 58.200 -0.056 0.000 0.876 34 S CB 2.460 65.641 63.200 -0.031 0.000 1.105 34 S HN -0.199 8.062 8.310 -0.082 0.000 0.470 35 I N 2.653 123.178 120.570 -0.076 0.000 2.533 35 I HA 0.561 4.855 4.170 -0.061 -0.161 0.290 35 I C -2.222 173.849 176.117 -0.077 0.000 1.056 35 I CA -1.012 60.242 61.300 -0.077 0.000 1.057 35 I CB 4.107 42.045 38.000 -0.104 0.000 1.240 35 I HN 0.197 8.358 8.210 -0.081 0.000 0.423 36 K N 3.427 123.788 120.400 -0.065 0.000 2.350 36 K HA 0.778 5.231 4.320 -0.060 -0.170 0.241 36 K C 0.191 176.753 176.600 -0.064 0.000 0.994 36 K CA -2.528 53.725 56.287 -0.057 0.000 0.839 36 K CB 3.362 35.839 32.500 -0.038 0.000 1.244 36 K HN 0.647 8.862 8.250 -0.058 0.000 0.443 37 G N -0.905 107.862 108.800 -0.055 0.000 2.132 37 G HA2 -0.331 3.758 3.960 -0.046 0.000 0.234 37 G HA3 -0.331 3.609 3.960 -0.034 0.000 0.234 37 G C -0.766 174.095 174.900 -0.066 0.000 0.989 37 G CA 0.402 45.473 45.100 -0.049 0.000 0.676 37 G HN 0.098 8.360 8.290 -0.047 0.000 0.522 38 V N -5.483 114.369 119.914 -0.103 0.000 2.881 38 V HA 0.454 4.503 4.120 -0.118 0.000 0.316 38 V C -0.774 175.306 176.094 -0.022 0.000 1.070 38 V CA -3.412 58.792 62.300 -0.160 0.000 0.976 38 V CB 1.867 33.383 31.823 -0.513 0.000 1.038 38 V HN -0.734 7.396 8.190 -0.101 0.000 0.446 39 T N -1.945 112.680 114.554 0.118 0.000 2.898 39 T HA -0.032 4.377 4.350 0.098 0.000 0.301 39 T C 0.092 174.933 174.700 0.235 0.000 1.049 39 T CA -0.547 61.657 62.100 0.172 0.000 1.095 39 T CB 0.612 69.584 68.868 0.174 0.000 0.976 39 T HN 0.101 8.440 8.240 0.165 0.000 0.539 40 E N 5.176 125.446 120.200 0.116 0.000 2.502 40 E HA -0.588 4.064 4.350 0.083 -0.253 0.261 40 E C 0.351 177.000 176.600 0.081 0.000 0.974 40 E CA 1.509 57.960 56.400 0.086 0.000 0.936 40 E CB 0.331 30.057 29.700 0.044 0.000 0.926 40 E HN 0.427 8.836 8.360 0.082 0.000 0.459 41 G N 4.105 112.946 108.800 0.069 0.000 2.409 41 G HA2 -0.302 3.641 3.960 -0.028 0.000 0.421 41 G HA3 -0.302 3.663 3.960 0.008 0.000 0.421 41 G C -2.532 172.372 174.900 0.007 0.000 1.259 41 G CA -0.770 44.336 45.100 0.010 0.000 1.011 41 G HN 0.079 8.415 8.290 0.076 0.000 0.497 42 L N 0.688 121.860 121.223 -0.085 0.000 2.350 42 L HA 0.518 5.066 4.340 0.015 -0.199 0.275 42 L C -0.655 176.064 176.870 -0.252 0.000 1.099 42 L CA -0.137 54.661 54.840 -0.069 0.000 0.808 42 L CB 1.252 43.288 42.059 -0.038 0.000 1.149 42 L HN 0.053 8.225 8.230 -0.097 0.000 0.442 43 H N 0.618 119.701 119.070 0.021 0.000 2.667 43 H HA 0.301 5.206 4.556 0.080 -0.301 0.353 43 H C 0.004 175.382 175.328 0.083 0.000 1.072 43 H CA -1.487 54.597 56.048 0.059 0.000 1.214 43 H CB 4.071 33.862 29.762 0.047 0.000 1.600 43 H HN 0.380 8.740 8.280 0.134 0.000 0.527 44 G N 1.077 110.005 108.800 0.213 0.000 2.491 44 G HA2 0.012 4.023 3.960 0.084 0.000 0.238 44 G HA3 0.012 4.302 3.960 0.098 -0.271 0.238 44 G C -2.712 172.263 174.900 0.124 0.000 1.277 44 G CA 0.511 45.682 45.100 0.118 0.000 0.851 44 G HN 0.543 8.963 8.290 0.216 0.000 0.573 45 F N 5.134 124.822 119.950 -0.435 0.000 2.831 45 F HA 0.801 5.432 4.527 -0.151 -0.194 0.346 45 F C -2.412 173.150 175.800 -0.396 0.000 1.224 45 F CA -1.364 56.472 58.000 -0.274 0.000 1.048 45 F CB 2.882 41.840 39.000 -0.070 0.000 1.339 45 F HN -0.225 7.859 8.300 -0.361 0.000 0.514 46 H N 4.531 123.603 119.070 0.003 0.000 2.980 46 H HA 0.679 5.320 4.556 -0.102 -0.146 0.367 46 H C -1.229 174.069 175.328 -0.051 0.000 1.206 46 H CA -2.087 53.913 56.048 -0.080 0.000 1.126 46 H CB 4.400 33.996 29.762 -0.277 0.000 1.838 46 H HN 0.248 8.395 8.280 -0.221 0.000 0.552 47 V N 1.045 121.016 119.914 0.096 0.000 2.406 47 V HA 0.218 4.567 4.120 0.078 -0.182 0.272 47 V C -0.278 175.903 176.094 0.145 0.000 1.043 47 V CA -0.032 62.328 62.300 0.101 0.000 0.915 47 V CB 0.086 31.948 31.823 0.065 0.000 0.988 47 V HN 0.111 8.255 8.190 0.093 0.102 0.466 48 H N 8.010 127.094 119.070 0.023 0.000 2.496 48 H HA 0.394 5.180 4.556 0.105 -0.167 0.342 48 H C 0.545 175.822 175.328 -0.086 0.000 1.170 48 H CA -0.373 55.703 56.048 0.047 0.000 1.274 48 H CB 2.609 32.426 29.762 0.091 0.000 1.538 48 H HN 0.654 9.127 8.280 0.321 0.000 0.542 49 E N 1.807 121.964 120.200 -0.072 0.000 2.051 49 E HA -0.252 3.900 4.350 -0.330 0.000 0.192 49 E C 0.048 176.293 176.600 -0.593 0.000 0.991 49 E CA 3.379 59.511 56.400 -0.447 0.000 0.799 49 E CB 0.893 30.106 29.700 -0.811 0.000 0.748 49 E HN -0.009 8.339 8.360 -0.021 0.000 0.449 50 F N -3.656 116.301 119.950 0.011 0.000 2.443 50 F HA 0.214 4.709 4.527 -0.052 0.000 0.335 50 F C 0.191 175.966 175.800 -0.041 0.000 1.104 50 F CA -0.897 57.088 58.000 -0.025 0.000 1.013 50 F CB 1.380 40.379 39.000 -0.002 0.000 1.136 50 F HN -0.461 7.825 8.300 -0.024 0.000 0.470 51 G N 1.005 109.875 108.800 0.116 0.000 3.574 51 G HA2 -0.170 3.960 3.960 0.002 0.000 0.262 51 G HA3 -0.170 3.796 3.960 0.009 0.000 0.262 51 G C -1.635 173.292 174.900 0.044 0.000 1.231 51 G CA -0.460 44.661 45.100 0.034 0.000 1.608 51 G HN 0.372 8.737 8.290 0.124 0.000 0.628 52 D N 0.701 121.145 120.400 0.073 0.000 2.440 52 D HA 0.100 4.748 4.640 0.013 0.000 0.239 52 D C -1.039 175.272 176.300 0.018 0.000 1.084 52 D CA -1.113 52.907 54.000 0.033 0.000 0.843 52 D CB 1.585 42.397 40.800 0.021 0.000 1.097 52 D HN -0.797 7.566 8.370 0.111 0.073 0.531 53 N N 5.997 124.696 118.700 -0.002 0.000 2.416 53 N HA 0.351 5.247 4.740 -0.009 -0.162 0.267 53 N C 1.107 176.609 175.510 -0.014 0.000 1.294 53 N CA -0.754 52.289 53.050 -0.010 0.000 0.891 53 N CB 0.644 39.120 38.487 -0.018 0.000 1.238 53 N HN 0.394 8.771 8.380 -0.005 0.000 0.508 54 T N 0.697 115.242 114.554 -0.015 0.000 2.788 54 T HA -0.257 4.083 4.350 -0.017 0.000 0.268 54 T C 0.690 175.380 174.700 -0.016 0.000 1.044 54 T CA 3.429 65.518 62.100 -0.018 0.000 1.139 54 T CB -0.031 68.823 68.868 -0.023 0.000 0.867 54 T HN 0.247 8.768 8.240 -0.015 -0.290 0.454 55 A N 0.272 123.084 122.820 -0.014 0.000 2.793 55 A HA 0.241 4.554 4.320 -0.012 0.000 0.301 55 A C -1.146 176.431 177.584 -0.012 0.000 1.172 55 A CA -1.029 51.001 52.037 -0.012 0.000 0.973 55 A CB 0.013 19.007 19.000 -0.010 0.000 1.164 55 A HN -0.489 7.653 8.150 -0.013 0.000 0.542 56 G N -0.699 108.091 108.800 -0.015 0.000 2.642 56 G HA2 -0.343 3.605 3.960 -0.021 0.000 0.231 56 G HA3 -0.343 3.603 3.960 -0.024 0.000 0.231 56 G C 0.326 175.210 174.900 -0.027 0.000 1.338 56 G CA -0.061 45.026 45.100 -0.021 0.000 0.883 56 G HN -0.542 7.600 8.290 -0.016 0.138 0.570 57 c N 2.273 120.847 118.600 -0.043 0.000 2.419 57 c HA -0.113 4.412 4.570 -0.076 0.000 0.283 57 c C 2.240 176.298 174.090 -0.054 0.000 1.373 57 c CA 1.335 57.621 56.329 -0.072 0.000 1.781 57 c CB -1.457 40.986 42.510 -0.113 0.000 1.886 57 c HN 0.398 8.602 8.230 -0.043 0.000 0.520 58 T N 1.624 116.167 114.554 -0.019 0.000 2.833 58 T HA -0.319 4.044 4.350 0.023 0.000 0.269 58 T C 1.534 176.256 174.700 0.036 0.000 1.054 58 T CA 3.672 65.781 62.100 0.015 0.000 1.135 58 T CB -0.688 68.192 68.868 0.020 0.000 0.869 58 T HN 0.264 8.472 8.240 -0.017 0.022 0.466 59 S N 0.532 116.246 115.700 0.022 0.000 2.507 59 S HA -0.176 4.311 4.470 0.028 0.000 0.235 59 S C 0.494 175.150 174.600 0.093 0.000 0.988 59 S CA 2.463 60.683 58.200 0.033 0.000 0.944 59 S CB -0.051 63.152 63.200 0.005 0.000 0.762 59 S HN -0.499 7.794 8.310 0.007 0.021 0.526 60 A N -1.719 121.161 122.820 0.099 0.000 2.168 60 A HA -0.052 4.533 4.320 0.211 -0.139 0.215 60 A C -0.355 177.421 177.584 0.320 0.000 1.152 60 A CA 0.790 52.931 52.037 0.173 0.000 0.716 60 A CB 0.513 19.539 19.000 0.044 0.000 0.794 60 A HN -0.837 7.293 8.150 0.048 0.049 0.465 61 G N -2.633 106.347 108.800 0.301 0.000 2.598 61 G HA2 -0.335 3.911 3.960 0.477 0.000 0.244 61 G HA3 -0.335 3.790 3.960 0.275 0.000 0.244 61 G C -2.837 172.279 174.900 0.361 0.000 1.302 61 G CA -0.404 44.906 45.100 0.350 0.000 0.903 61 G HN -0.584 7.804 8.290 0.217 0.033 0.575 62 P HA 0.200 4.676 4.420 0.093 0.000 0.282 62 P C -0.803 176.471 177.300 -0.043 0.000 1.287 62 P CA -0.966 62.173 63.100 0.066 0.000 0.792 62 P CB 0.856 32.531 31.700 -0.043 0.000 1.163 63 H N -3.142 115.677 119.070 -0.419 0.000 2.871 63 H HA -0.285 3.870 4.556 -0.668 0.000 0.355 63 H C -0.136 175.016 175.328 -0.293 0.000 1.092 63 H CA 0.031 55.780 56.048 -0.498 0.000 1.420 63 H CB 0.654 30.164 29.762 -0.421 0.000 1.400 63 H HN 0.137 8.215 8.280 -0.336 0.000 0.604 64 F N 3.493 123.323 119.950 -0.200 0.000 2.533 64 F HA -0.067 4.308 4.527 -0.254 0.000 0.378 64 F C -1.457 174.223 175.800 -0.200 0.000 1.070 64 F CA -0.281 57.595 58.000 -0.207 0.000 1.172 64 F CB 0.029 38.938 39.000 -0.153 0.000 1.085 64 F HN 0.120 8.487 8.300 0.112 0.000 0.552 65 N N 7.987 126.423 118.700 -0.440 0.000 2.687 65 N HA 0.339 4.809 4.740 -0.450 0.000 0.275 65 N C -1.617 173.656 175.510 -0.394 0.000 1.789 65 N CA -2.345 50.434 53.050 -0.451 0.000 0.806 65 N CB 0.420 38.621 38.487 -0.477 0.000 1.256 65 N HN 0.253 8.462 8.380 -0.286 0.000 0.500 66 P HA 0.063 4.342 4.420 -0.235 0.000 0.223 66 P C -0.196 176.957 177.300 -0.245 0.000 1.151 66 P CA 1.662 64.545 63.100 -0.362 0.000 0.787 66 P CB 0.254 31.684 31.700 -0.451 0.000 0.788 67 L N -3.687 117.383 121.223 -0.257 0.000 2.628 67 L HA 0.145 4.412 4.340 -0.122 0.000 0.229 67 L C -0.940 175.878 176.870 -0.085 0.000 1.137 67 L CA -0.644 54.108 54.840 -0.146 0.000 0.909 67 L CB 0.063 42.040 42.059 -0.138 0.000 1.137 67 L HN -0.472 7.540 8.230 -0.314 0.030 0.470 68 S N -1.611 114.038 115.700 -0.084 0.000 3.706 68 S HA -0.399 4.045 4.470 -0.043 0.000 0.363 68 S C -0.768 173.832 174.600 0.001 0.000 0.999 68 S CA 0.739 58.916 58.200 -0.039 0.000 1.143 68 S CB -1.570 61.609 63.200 -0.035 0.000 0.902 68 S HN -0.551 7.702 8.310 -0.120 -0.015 0.476 69 R N -1.584 118.941 120.500 0.041 0.000 2.691 69 R HA 0.369 4.717 4.340 0.014 0.000 0.259 69 R C -0.414 175.945 176.300 0.098 0.000 1.048 69 R CA -2.874 53.255 56.100 0.048 0.000 1.086 69 R CB 1.582 31.892 30.300 0.016 0.000 1.166 69 R HN -0.608 7.974 8.270 0.055 -0.280 0.526 70 K N -1.041 119.350 120.400 -0.016 0.000 2.168 70 K HA -0.030 4.299 4.320 0.014 0.000 0.258 70 K C -0.279 176.069 176.600 -0.421 0.000 1.010 70 K CA -0.012 56.225 56.287 -0.084 0.000 0.929 70 K CB 0.970 33.433 32.500 -0.062 0.000 0.998 70 K HN -0.167 8.390 8.250 -0.034 -0.327 0.479 71 H N 1.125 119.804 119.070 -0.652 0.000 2.815 71 H HA -0.144 3.726 4.556 -1.404 -0.157 0.350 71 H C 0.125 175.249 175.328 -0.341 0.000 1.080 71 H CA 1.791 57.364 56.048 -0.792 0.000 1.433 71 H CB 1.185 30.728 29.762 -0.365 0.000 1.432 71 H HN -0.193 7.870 8.280 -0.192 0.101 0.592 72 G N 4.368 112.635 108.800 -0.887 0.000 2.782 72 G HA2 0.312 4.252 3.960 -0.337 0.000 0.304 72 G HA3 0.312 4.227 3.960 -0.373 -0.178 0.304 72 G C -1.842 172.770 174.900 -0.480 0.000 1.315 72 G CA -0.562 44.230 45.100 -0.513 0.000 0.791 72 G HN -0.176 7.764 8.290 -1.073 -0.294 0.519 73 G N -2.212 106.466 108.800 -0.204 0.000 2.488 73 G HA2 0.483 4.416 3.960 -0.046 0.000 0.318 73 G HA3 0.483 4.398 3.960 -0.076 0.000 0.318 73 G C -0.814 174.052 174.900 -0.056 0.000 1.188 73 G CA -2.583 42.462 45.100 -0.091 0.000 0.944 73 G HN -0.260 8.256 8.290 -0.154 -0.318 0.495 74 P HA -0.024 4.496 4.420 0.022 -0.087 0.223 74 P C 0.648 177.958 177.300 0.017 0.000 1.151 74 P CA 1.338 64.454 63.100 0.027 0.000 0.787 74 P CB 0.607 32.349 31.700 0.070 0.000 0.788 75 K N -3.690 116.715 120.400 0.008 0.000 2.487 75 K HA -0.071 4.256 4.320 0.012 0.000 0.192 75 K C -0.255 176.340 176.600 -0.008 0.000 1.027 75 K CA 0.029 56.319 56.287 0.005 0.000 1.054 75 K CB -0.173 32.331 32.500 0.007 0.000 0.824 75 K HN -0.109 8.123 8.250 0.007 0.022 0.510 76 D N 1.359 121.744 120.400 -0.024 0.000 2.225 76 D HA 0.139 4.762 4.640 -0.027 0.000 0.249 76 D C -0.446 175.834 176.300 -0.033 0.000 1.052 76 D CA -0.293 53.686 54.000 -0.035 0.000 0.909 76 D CB 1.099 41.862 40.800 -0.063 0.000 1.186 76 D HN -0.663 7.526 8.370 -0.031 0.162 0.431 77 E N 1.495 121.679 120.200 -0.028 0.000 2.051 77 E HA -0.348 3.993 4.350 -0.015 0.000 0.192 77 E C 0.252 176.830 176.600 -0.037 0.000 0.991 77 E CA 2.441 58.828 56.400 -0.023 0.000 0.799 77 E CB 0.417 30.106 29.700 -0.017 0.000 0.748 77 E HN 0.311 8.656 8.360 -0.025 0.000 0.449 78 E N -0.289 119.879 120.200 -0.053 0.000 1.996 78 E HA -0.007 4.306 4.350 -0.062 0.000 0.280 78 E C -1.796 174.728 176.600 -0.128 0.000 1.092 78 E CA -0.588 55.767 56.400 -0.074 0.000 0.862 78 E CB -0.405 29.255 29.700 -0.067 0.000 1.066 78 E HN -0.088 8.242 8.360 -0.051 0.000 0.396 79 R N 0.891 121.309 120.500 -0.137 0.000 2.712 79 R HA 0.403 4.714 4.340 -0.353 -0.183 0.272 79 R C -1.400 174.823 176.300 -0.129 0.000 1.032 79 R CA -1.565 54.404 56.100 -0.217 0.000 0.874 79 R CB 2.689 32.898 30.300 -0.152 0.000 1.256 79 R HN -0.492 7.720 8.270 -0.097 0.000 0.468 80 H N -1.436 117.582 119.070 -0.087 0.000 2.615 80 H HA 0.049 4.527 4.556 -0.130 0.000 0.363 80 H C 1.839 177.097 175.328 -0.117 0.000 1.148 80 H CA -0.792 55.200 56.048 -0.094 0.000 1.401 80 H CB 0.882 30.642 29.762 -0.004 0.000 1.461 80 H HN 0.050 8.475 8.280 -0.306 -0.328 0.588 81 V N 3.869 123.720 119.914 -0.105 0.000 2.392 81 V HA -0.392 3.698 4.120 -0.049 0.000 0.249 81 V C 1.575 177.695 176.094 0.042 0.000 1.059 81 V CA 3.710 65.930 62.300 -0.132 0.000 1.051 81 V CB -0.107 31.435 31.823 -0.468 0.000 0.658 81 V HN 0.707 8.761 8.190 -0.227 0.000 0.455 82 G N -3.534 105.317 108.800 0.085 0.000 2.848 82 G HA2 -0.177 4.077 3.960 0.169 0.000 0.208 82 G HA3 -0.177 3.909 3.960 0.210 0.000 0.208 82 G C -1.275 173.706 174.900 0.134 0.000 1.152 82 G CA 0.010 45.209 45.100 0.165 0.000 0.789 82 G HN -0.365 7.933 8.290 0.027 0.008 0.531 83 D N 2.492 122.972 120.400 0.134 0.000 2.402 83 D HA 0.129 4.926 4.640 0.262 0.000 0.235 83 D C -1.530 174.866 176.300 0.159 0.000 1.226 83 D CA 0.331 54.423 54.000 0.155 0.000 0.918 83 D CB -1.110 39.681 40.800 -0.015 0.000 1.043 83 D HN -0.562 7.812 8.370 0.116 0.066 0.506 84 L N 0.936 122.290 121.223 0.219 0.000 2.700 84 L HA 0.146 4.598 4.340 0.187 0.000 0.234 84 L C -0.038 176.982 176.870 0.249 0.000 1.156 84 L CA -0.981 53.992 54.840 0.222 0.000 0.946 84 L CB -0.293 41.911 42.059 0.242 0.000 1.216 84 L HN -0.558 7.829 8.230 0.262 0.000 0.493 85 G N -1.077 107.859 108.800 0.227 0.000 2.514 85 G HA2 -0.437 3.609 3.960 0.143 0.000 0.265 85 G HA3 -0.437 3.631 3.960 0.179 0.000 0.265 85 G C -2.068 172.937 174.900 0.175 0.000 1.150 85 G CA 0.309 45.518 45.100 0.181 0.000 0.959 85 G HN -0.110 8.288 8.290 0.264 0.050 0.556 86 N N 1.938 120.710 118.700 0.120 0.000 2.292 86 N HA 0.709 5.699 4.740 0.103 -0.189 0.303 86 N C -0.247 175.258 175.510 -0.009 0.000 1.140 86 N CA -0.921 52.175 53.050 0.077 0.000 0.788 86 N CB 4.240 42.760 38.487 0.056 0.000 1.361 86 N HN -0.118 8.321 8.380 0.099 0.000 0.489 87 V N -3.988 115.877 119.914 -0.081 0.000 2.769 87 V HA 0.443 4.463 4.120 -0.167 0.000 0.312 87 V C -1.979 174.094 176.094 -0.036 0.000 1.058 87 V CA -2.794 59.401 62.300 -0.175 0.000 0.952 87 V CB 2.311 33.859 31.823 -0.457 0.000 1.019 87 V HN 0.528 8.699 8.190 -0.031 0.000 0.445 88 T N 5.469 119.999 114.554 -0.039 0.000 2.786 88 T HA 0.396 4.955 4.350 0.053 -0.178 0.283 88 T C -0.814 173.894 174.700 0.014 0.000 0.992 88 T CA -0.163 61.946 62.100 0.014 0.000 0.954 88 T CB 1.315 70.183 68.868 -0.001 0.000 0.934 88 T HN 0.376 8.573 8.240 -0.072 0.000 0.440 89 A N 7.668 130.528 122.820 0.066 0.000 2.306 89 A HA 0.374 4.780 4.320 -0.000 -0.086 0.314 89 A C -1.049 176.554 177.584 0.032 0.000 1.164 89 A CA -2.340 49.718 52.037 0.035 0.000 0.822 89 A CB 2.277 21.308 19.000 0.051 0.000 1.130 89 A HN 0.610 8.838 8.150 0.129 0.000 0.496 90 D N 1.896 122.303 120.400 0.012 0.000 2.447 90 D HA 0.044 4.691 4.640 0.012 0.000 0.265 90 D C 1.222 177.530 176.300 0.014 0.000 1.250 90 D CA -0.676 53.330 54.000 0.010 0.000 1.046 90 D CB 0.808 41.609 40.800 0.001 0.000 1.095 90 D HN -0.006 8.365 8.370 0.001 0.000 0.555 91 K N -1.349 119.058 120.400 0.011 0.000 2.209 91 K HA -0.217 4.113 4.320 0.016 0.000 0.204 91 K C 0.399 177.005 176.600 0.009 0.000 1.048 91 K CA 2.148 58.442 56.287 0.012 0.000 0.940 91 K CB -0.403 32.102 32.500 0.008 0.000 0.729 91 K HN 0.436 8.691 8.250 0.008 0.000 0.451 92 D N -4.001 116.401 120.400 0.004 0.000 2.371 92 D HA -0.026 4.615 4.640 0.001 0.000 0.221 92 D C 0.680 176.978 176.300 -0.003 0.000 0.986 92 D CA 0.469 54.469 54.000 0.000 0.000 0.899 92 D CB 0.377 41.175 40.800 -0.003 0.000 0.902 92 D HN -0.789 7.692 8.370 0.003 -0.110 0.530 93 G N -1.849 106.951 108.800 -0.000 0.000 2.137 93 G HA2 -0.411 3.549 3.960 -0.012 0.000 0.237 93 G HA3 -0.411 3.678 3.960 0.002 -0.128 0.237 93 G C -1.248 173.633 174.900 -0.031 0.000 1.002 93 G CA 0.259 45.353 45.100 -0.009 0.000 0.702 93 G HN -0.191 7.978 8.290 0.006 0.125 0.515 94 V N 1.063 120.961 119.914 -0.026 0.000 2.417 94 V HA 0.630 4.913 4.120 -0.049 -0.192 0.291 94 V C -1.657 174.413 176.094 -0.040 0.000 1.024 94 V CA -1.333 60.945 62.300 -0.037 0.000 0.861 94 V CB 1.502 33.310 31.823 -0.025 0.000 0.985 94 V HN -0.675 7.783 8.190 -0.016 -0.277 0.436 95 A N 8.001 130.783 122.820 -0.064 0.000 2.271 95 A HA 0.546 4.991 4.320 -0.054 -0.158 0.317 95 A C -1.735 175.801 177.584 -0.079 0.000 1.245 95 A CA -2.133 49.859 52.037 -0.075 0.000 0.857 95 A CB 2.410 21.340 19.000 -0.115 0.000 1.175 95 A HN 0.661 8.764 8.150 -0.078 0.000 0.512 96 D N 5.209 125.574 120.400 -0.057 0.000 2.295 96 D HA 0.215 4.965 4.640 -0.036 -0.132 0.248 96 D C -0.603 175.659 176.300 -0.063 0.000 1.154 96 D CA -0.027 53.948 54.000 -0.041 0.000 0.857 96 D CB 0.850 41.641 40.800 -0.014 0.000 1.117 96 D HN 0.203 8.545 8.370 -0.046 0.000 0.468 97 V N 5.874 125.746 119.914 -0.070 0.000 2.427 97 V HA 0.220 4.251 4.120 -0.147 0.000 0.286 97 V C -1.302 174.800 176.094 0.012 0.000 1.034 97 V CA -1.159 61.077 62.300 -0.106 0.000 0.893 97 V CB 1.787 33.486 31.823 -0.207 0.000 0.982 97 V HN 0.383 8.543 8.190 -0.051 0.000 0.452 98 S N 6.300 122.009 115.700 0.014 0.000 2.609 98 S HA 0.357 5.045 4.470 0.132 -0.139 0.250 98 S C -1.275 173.359 174.600 0.056 0.000 1.112 98 S CA -0.485 57.756 58.200 0.068 0.000 1.102 98 S CB 0.791 64.013 63.200 0.036 0.000 1.124 98 S HN 0.148 8.446 8.310 -0.021 0.000 0.460 99 I N 6.722 127.348 120.570 0.093 0.000 2.647 99 I HA 0.298 4.515 4.170 0.079 0.000 0.295 99 I C -1.498 174.685 176.117 0.110 0.000 1.078 99 I CA -1.021 60.339 61.300 0.101 0.000 1.048 99 I CB 5.234 43.320 38.000 0.143 0.000 1.239 99 I HN 0.635 8.921 8.210 0.126 0.000 0.421 100 E N 4.698 124.953 120.200 0.091 0.000 2.199 100 E HA 0.653 5.248 4.350 0.111 -0.179 0.265 100 E C -1.467 175.191 176.600 0.097 0.000 0.882 100 E CA -1.337 55.118 56.400 0.092 0.000 0.759 100 E CB 2.478 32.213 29.700 0.058 0.000 1.148 100 E HN 0.155 8.561 8.360 0.077 0.000 0.412 101 D N 4.435 124.905 120.400 0.116 0.000 2.934 101 D HA 0.274 4.970 4.640 0.092 0.000 0.230 101 D C -1.353 175.008 176.300 0.101 0.000 1.204 101 D CA -0.323 53.743 54.000 0.111 0.000 0.873 101 D CB 3.597 44.482 40.800 0.142 0.000 1.645 101 D HN 0.214 8.662 8.370 0.130 0.000 0.502 102 S N 4.331 120.077 115.700 0.077 0.000 2.578 102 S HA 0.307 4.815 4.470 0.062 0.000 0.231 102 S C -0.798 173.835 174.600 0.054 0.000 0.994 102 S CA 0.618 58.853 58.200 0.058 0.000 0.956 102 S CB 0.434 63.655 63.200 0.034 0.000 0.870 102 S HN 0.499 8.851 8.310 0.070 0.000 0.494 103 V N 1.918 121.885 119.914 0.088 0.000 2.492 103 V HA -0.064 4.123 4.120 0.111 0.000 0.241 103 V C 0.686 176.903 176.094 0.204 0.000 1.041 103 V CA 1.583 63.962 62.300 0.131 0.000 1.057 103 V CB 0.677 32.571 31.823 0.119 0.000 0.711 103 V HN -0.654 7.818 8.190 0.095 -0.225 0.468 104 I N -5.652 115.026 120.570 0.181 0.000 3.112 104 I HA -0.064 4.259 4.170 0.255 0.000 0.284 104 I C -1.397 174.819 176.117 0.165 0.000 1.227 104 I CA 0.490 61.913 61.300 0.205 0.000 1.369 104 I CB 0.633 38.748 38.000 0.192 0.000 1.376 104 I HN -0.470 8.124 8.210 0.162 -0.287 0.608 105 S N -1.227 114.570 115.700 0.161 0.000 2.607 105 S HA 0.239 4.763 4.470 0.090 0.000 0.273 105 S C -1.008 173.627 174.600 0.058 0.000 1.148 105 S CA -1.999 56.263 58.200 0.103 0.000 0.833 105 S CB 2.643 65.898 63.200 0.091 0.000 1.130 105 S HN -0.572 7.848 8.310 0.183 0.000 0.470 106 L N 1.338 122.583 121.223 0.037 0.000 2.700 106 L HA 0.281 4.595 4.340 -0.043 0.000 0.234 106 L C -1.037 175.836 176.870 0.005 0.000 1.156 106 L CA -0.632 54.206 54.840 -0.003 0.000 0.946 106 L CB -0.226 41.838 42.059 0.007 0.000 1.216 106 L HN 0.063 8.640 8.230 0.048 -0.318 0.493 107 S N -4.074 111.642 115.700 0.027 0.000 2.615 107 S HA 0.067 4.548 4.470 0.018 0.000 0.269 107 S C -1.165 173.468 174.600 0.055 0.000 1.161 107 S CA -0.722 57.495 58.200 0.028 0.000 0.817 107 S CB 2.075 65.288 63.200 0.021 0.000 1.131 107 S HN -0.787 7.495 8.310 0.041 0.053 0.467 108 G N 0.356 109.189 108.800 0.055 0.000 2.693 108 G HA2 -0.304 3.703 3.960 0.080 0.000 0.226 108 G HA3 -0.304 3.695 3.960 0.065 0.000 0.226 108 G C 0.179 175.157 174.900 0.131 0.000 1.354 108 G CA -0.063 45.086 45.100 0.080 0.000 0.873 108 G HN -0.015 8.300 8.290 0.041 0.000 0.562 109 D N -1.277 119.230 120.400 0.178 0.000 2.348 109 D HA -0.173 4.557 4.640 0.151 0.000 0.216 109 D C -0.149 176.304 176.300 0.255 0.000 0.970 109 D CA 2.014 56.129 54.000 0.191 0.000 0.889 109 D CB -0.475 40.406 40.800 0.136 0.000 0.912 109 D HN 0.395 8.870 8.370 0.175 0.000 0.524 110 H N -1.903 117.244 119.070 0.128 0.000 2.526 110 H HA 0.176 4.852 4.556 0.199 0.000 0.274 110 H C -0.303 175.184 175.328 0.265 0.000 0.999 110 H CA -0.801 55.358 56.048 0.185 0.000 1.157 110 H CB -0.661 29.151 29.762 0.083 0.000 1.407 110 H HN -0.014 8.514 8.280 0.464 0.030 0.568 111 C N 0.697 120.148 119.300 0.251 0.000 2.648 111 C HA -0.161 4.569 4.460 0.076 -0.225 0.419 111 C C 0.641 175.586 174.990 -0.075 0.000 1.352 111 C CA 0.245 59.310 59.018 0.078 0.000 1.816 111 C CB 1.237 28.987 27.740 0.017 0.000 2.598 111 C HN -0.563 7.645 8.230 0.227 0.158 0.598 112 I N 4.323 124.809 120.570 -0.142 0.000 3.860 112 I HA 0.310 4.186 4.170 -0.490 0.000 0.319 112 I C -1.049 174.865 176.117 -0.338 0.000 1.279 112 I CA -0.913 60.197 61.300 -0.317 0.000 1.220 112 I CB 0.110 37.962 38.000 -0.247 0.000 1.027 112 I HN 0.031 8.179 8.210 -0.102 0.000 0.428 113 I N 1.454 121.870 120.570 -0.257 0.000 2.752 113 I HA -0.543 3.484 4.170 -0.238 0.000 0.289 113 I C 1.027 177.028 176.117 -0.194 0.000 1.197 113 I CA 1.024 62.197 61.300 -0.212 0.000 1.432 113 I CB -2.161 35.757 38.000 -0.136 0.000 1.359 113 I HN -0.798 7.288 8.210 -0.208 0.000 0.571 114 G N 6.841 115.541 108.800 -0.166 0.000 2.179 114 G HA2 -0.426 3.466 3.960 -0.112 0.000 0.260 114 G HA3 -0.426 3.475 3.960 -0.098 0.000 0.260 114 G C -1.006 173.806 174.900 -0.146 0.000 0.977 114 G CA 0.255 45.279 45.100 -0.127 0.000 0.641 114 G HN 0.810 9.002 8.290 -0.162 0.000 0.533 115 R N -0.780 119.590 120.500 -0.216 0.000 2.719 115 R HA 0.237 4.472 4.340 -0.175 0.000 0.233 115 R C -1.617 174.597 176.300 -0.142 0.000 1.257 115 R CA -1.757 54.210 56.100 -0.222 0.000 1.109 115 R CB 2.085 32.135 30.300 -0.417 0.000 1.447 115 R HN -0.517 7.549 8.270 -0.250 0.054 0.537 116 T N 1.142 115.645 114.554 -0.086 0.000 2.797 116 T HA 0.612 5.118 4.350 -0.058 -0.192 0.279 116 T C -1.397 173.284 174.700 -0.031 0.000 0.991 116 T CA 0.185 62.258 62.100 -0.046 0.000 0.979 116 T CB 1.481 70.336 68.868 -0.021 0.000 0.943 116 T HN -0.220 7.976 8.240 -0.073 0.000 0.444 117 L N 8.566 129.758 121.223 -0.051 0.000 2.292 117 L HA 0.532 4.983 4.340 -0.083 -0.161 0.284 117 L C -2.291 174.525 176.870 -0.089 0.000 1.065 117 L CA -0.864 53.929 54.840 -0.077 0.000 0.806 117 L CB 2.026 44.052 42.059 -0.054 0.000 1.175 117 L HN 0.114 8.314 8.230 -0.049 0.000 0.431 118 V N 6.475 126.328 119.914 -0.101 0.000 2.588 118 V HA 0.522 4.716 4.120 -0.154 -0.166 0.304 118 V C -2.036 174.029 176.094 -0.048 0.000 1.042 118 V CA -1.593 60.620 62.300 -0.145 0.000 0.877 118 V CB 3.415 35.039 31.823 -0.330 0.000 0.996 118 V HN 0.467 8.602 8.190 -0.092 0.000 0.425 119 V N 5.570 125.473 119.914 -0.018 0.000 2.435 119 V HA 0.733 5.195 4.120 0.255 -0.189 0.290 119 V C -1.660 174.411 176.094 -0.038 0.000 1.030 119 V CA -3.249 59.117 62.300 0.110 0.000 0.881 119 V CB 2.669 34.582 31.823 0.149 0.000 0.983 119 V HN 0.039 8.194 8.190 -0.057 0.000 0.445 120 H N 8.135 127.303 119.070 0.162 0.000 2.544 120 H HA 0.633 5.429 4.556 0.150 -0.151 0.342 120 H C 0.855 176.341 175.328 0.264 0.000 1.185 120 H CA -0.680 55.478 56.048 0.184 0.000 1.264 120 H CB 3.546 33.431 29.762 0.205 0.000 1.607 120 H HN 0.460 8.966 8.280 0.376 0.000 0.550 121 E N 1.697 122.099 120.200 0.337 0.000 2.051 121 E HA -0.361 4.165 4.350 0.293 0.000 0.192 121 E C -0.244 176.478 176.600 0.203 0.000 0.991 121 E CA 3.183 59.746 56.400 0.273 0.000 0.799 121 E CB 0.552 30.357 29.700 0.176 0.000 0.748 121 E HN 0.101 8.652 8.360 0.318 0.000 0.449 122 K N -3.936 116.552 120.400 0.147 0.000 2.185 122 K HA 0.322 4.610 4.320 -0.054 0.000 0.240 122 K C -1.421 175.177 176.600 -0.003 0.000 0.983 122 K CA -1.805 54.493 56.287 0.019 0.000 0.873 122 K CB 2.018 34.542 32.500 0.040 0.000 1.118 122 K HN -0.484 7.890 8.250 0.207 0.000 0.441 123 A N 0.533 123.317 122.820 -0.059 0.000 2.445 123 A HA -0.098 4.341 4.320 -0.012 -0.126 0.242 123 A C 0.156 177.768 177.584 0.048 0.000 1.075 123 A CA 0.163 52.192 52.037 -0.015 0.000 0.777 123 A CB 0.413 19.395 19.000 -0.029 0.000 1.013 123 A HN 0.341 8.442 8.150 -0.081 0.000 0.493 124 D N 2.208 122.668 120.400 0.099 0.000 2.348 124 D HA -0.066 4.807 4.640 0.143 -0.147 0.253 124 D C 0.503 176.883 176.300 0.134 0.000 1.161 124 D CA -0.674 53.424 54.000 0.164 0.000 0.876 124 D CB 0.810 41.794 40.800 0.307 0.000 1.160 124 D HN -0.265 8.515 8.370 0.105 -0.347 0.459 125 D N 6.312 126.783 120.400 0.119 0.000 2.340 125 D HA -0.079 4.602 4.640 0.067 0.000 0.220 125 D C 1.172 177.536 176.300 0.105 0.000 1.039 125 D CA -0.137 53.915 54.000 0.087 0.000 0.866 125 D CB -0.233 40.600 40.800 0.054 0.000 0.913 125 D HN 0.023 8.459 8.370 0.111 0.000 0.523 126 L N -4.844 116.484 121.223 0.176 0.000 4.232 126 L HA -0.523 3.918 4.340 0.085 -0.050 0.415 126 L C 0.379 177.282 176.870 0.055 0.000 1.168 126 L CA 0.951 55.849 54.840 0.096 0.000 0.966 126 L CB -2.905 39.176 42.059 0.038 0.000 2.052 126 L HN 0.349 9.063 8.230 0.262 -0.326 0.887 127 G N -4.057 104.839 108.800 0.160 0.000 2.159 127 G HA2 -0.379 3.607 3.960 0.044 0.000 0.256 127 G HA3 -0.379 3.743 3.960 0.131 -0.083 0.256 127 G C 0.048 174.971 174.900 0.038 0.000 0.977 127 G CA 0.765 45.922 45.100 0.094 0.000 0.652 127 G HN 0.156 8.790 8.290 0.231 -0.205 0.531 128 K N -0.760 119.662 120.400 0.037 0.000 2.372 128 K HA 0.170 4.498 4.320 0.012 0.000 0.200 128 K C 0.307 176.918 176.600 0.019 0.000 1.022 128 K CA -0.564 55.735 56.287 0.020 0.000 1.125 128 K CB 0.512 33.022 32.500 0.017 0.000 0.855 128 K HN -0.348 7.793 8.250 0.050 0.139 0.524 129 G N -0.637 108.177 108.800 0.023 0.000 2.621 129 G HA2 0.104 4.220 3.960 0.016 0.000 0.271 129 G HA3 0.104 4.072 3.960 0.014 0.000 0.271 129 G C -0.417 174.489 174.900 0.009 0.000 1.236 129 G CA -0.677 44.432 45.100 0.015 0.000 0.958 129 G HN -0.520 7.736 8.290 0.032 0.053 0.512 130 G N -2.873 105.931 108.800 0.006 0.000 3.502 130 G HA2 0.036 3.998 3.960 0.003 0.000 0.267 130 G HA3 0.036 3.998 3.960 0.003 0.000 0.267 130 G C -0.285 174.616 174.900 0.001 0.000 1.090 130 G CA -0.197 44.905 45.100 0.003 0.000 0.795 130 G HN 0.216 8.509 8.290 0.006 0.000 0.535 131 N N -0.378 118.322 118.700 -0.000 0.000 2.531 131 N HA 0.122 4.860 4.740 -0.003 0.000 0.290 131 N C 0.398 175.905 175.510 -0.006 0.000 1.257 131 N CA -1.465 51.583 53.050 -0.004 0.000 0.863 131 N CB 1.437 39.922 38.487 -0.005 0.000 1.320 131 N HN -0.324 nan 8.380 nan 0.000 0.538 132 E N -1.846 118.349 120.200 -0.009 0.000 2.150 132 E HA -0.320 4.025 4.350 -0.009 0.000 0.193 132 E C 0.996 177.583 176.600 -0.021 0.000 0.985 132 E CA 2.268 58.661 56.400 -0.011 0.000 0.814 132 E CB -0.069 29.625 29.700 -0.010 0.000 0.752 132 E HN 0.492 8.848 8.360 -0.008 0.000 0.466 133 E N -0.679 119.504 120.200 -0.027 0.000 2.347 133 E HA -0.194 4.122 4.350 -0.057 0.000 0.196 133 E C 1.722 178.283 176.600 -0.065 0.000 1.008 133 E CA 1.669 58.039 56.400 -0.051 0.000 0.852 133 E CB -1.378 28.290 29.700 -0.053 0.000 0.783 133 E HN -0.074 8.273 8.360 -0.022 0.000 0.505 134 S N -0.741 114.940 115.700 -0.032 0.000 2.370 134 S HA -0.257 4.198 4.470 -0.025 0.000 0.226 134 S C 0.972 175.584 174.600 0.020 0.000 1.033 134 S CA 3.678 61.872 58.200 -0.010 0.000 1.011 134 S CB -0.152 63.057 63.200 0.015 0.000 0.852 134 S HN -0.338 8.287 8.310 -0.020 -0.327 0.457 135 T N -4.006 110.556 114.554 0.013 0.000 3.235 135 T HA 0.225 4.628 4.350 0.087 0.000 0.251 135 T C 0.380 175.098 174.700 0.030 0.000 1.060 135 T CA 0.540 62.662 62.100 0.037 0.000 0.949 135 T CB -0.701 68.172 68.868 0.009 0.000 1.020 135 T HN -0.539 7.700 8.240 -0.001 0.000 0.564 136 K N 1.348 121.721 120.400 -0.044 0.000 2.353 136 K HA 0.245 4.586 4.320 0.036 0.000 0.206 136 K C 0.737 177.113 176.600 -0.373 0.000 1.191 136 K CA 2.189 58.422 56.287 -0.090 0.000 0.897 136 K CB 2.138 34.575 32.500 -0.105 0.000 1.283 136 K HN -0.141 7.869 8.250 -0.086 0.189 0.477 137 T N -7.125 107.133 114.554 -0.492 0.000 2.975 137 T HA 0.189 3.953 4.350 -0.977 0.000 0.257 137 T C 0.740 175.026 174.700 -0.690 0.000 1.003 137 T CA -0.305 61.398 62.100 -0.661 0.000 0.932 137 T CB 2.403 71.079 68.868 -0.319 0.000 1.087 137 T HN -0.104 7.932 8.240 -0.340 0.000 0.512 138 G N 2.454 110.900 108.800 -0.591 0.000 2.166 138 G HA2 -0.470 3.596 3.960 -0.143 0.000 0.260 138 G HA3 -0.470 3.761 3.960 -0.030 -0.288 0.260 138 G C -0.486 174.373 174.900 -0.068 0.000 0.986 138 G CA 0.933 45.911 45.100 -0.203 0.000 0.683 138 G HN -0.508 7.498 8.290 -0.474 0.000 0.527 139 N N -4.250 114.392 118.700 -0.095 0.000 2.725 139 N HA -0.513 4.204 4.740 -0.038 0.000 0.249 139 N C -1.286 174.217 175.510 -0.012 0.000 1.103 139 N CA 1.597 54.625 53.050 -0.036 0.000 0.707 139 N CB -1.581 36.899 38.487 -0.012 0.000 1.043 139 N HN -0.085 8.163 8.380 -0.140 0.048 0.553 140 A N -4.498 118.297 122.820 -0.042 0.000 2.206 140 A HA 0.045 4.553 4.320 0.027 -0.172 0.211 140 A C -0.354 177.278 177.584 0.081 0.000 1.158 140 A CA 0.745 52.768 52.037 -0.023 0.000 0.761 140 A CB 0.751 19.648 19.000 -0.171 0.000 0.801 140 A HN -0.814 7.271 8.150 -0.090 0.012 0.473 141 G N -3.088 105.770 108.800 0.097 0.000 2.562 141 G HA2 -0.487 3.559 3.960 0.143 0.000 0.250 141 G HA3 -0.487 3.547 3.960 0.123 0.000 0.250 141 G C 0.535 175.620 174.900 0.308 0.000 1.269 141 G CA -0.589 44.609 45.100 0.164 0.000 0.919 141 G HN -0.729 7.554 8.290 0.051 0.037 0.574 142 S N 1.487 117.318 115.700 0.219 0.000 2.589 142 S HA -0.026 4.544 4.470 0.166 0.000 0.265 142 S C -0.049 174.648 174.600 0.161 0.000 1.342 142 S CA 0.836 59.141 58.200 0.174 0.000 1.005 142 S CB 0.625 63.885 63.200 0.099 0.000 0.909 142 S HN -0.201 8.493 8.310 0.170 -0.282 0.555 143 R N 1.295 121.806 120.500 0.019 0.000 2.204 143 R HA 0.032 4.157 4.340 -0.358 0.000 0.341 143 R C 0.127 176.371 176.300 -0.095 0.000 1.035 143 R CA -0.487 55.513 56.100 -0.168 0.000 0.887 143 R CB -0.140 30.041 30.300 -0.199 0.000 1.114 143 R HN 0.426 8.714 8.270 0.029 0.000 0.473 144 L N 2.931 124.105 121.223 -0.082 0.000 2.072 144 L HA -0.139 4.189 4.340 -0.020 0.000 0.205 144 L C -0.495 176.342 176.870 -0.056 0.000 1.079 144 L CA 2.046 56.862 54.840 -0.041 0.000 0.752 144 L CB 0.544 42.587 42.059 -0.027 0.000 0.906 144 L HN 0.240 8.411 8.230 -0.099 0.000 0.436 145 A N -8.437 114.336 122.820 -0.078 0.000 2.608 145 A HA 0.363 4.777 4.320 -0.059 -0.129 0.292 145 A C -2.757 174.781 177.584 -0.077 0.000 1.066 145 A CA -0.680 51.319 52.037 -0.063 0.000 0.676 145 A CB 2.455 21.429 19.000 -0.043 0.000 1.277 145 A HN -0.694 7.394 8.150 -0.102 0.000 0.413 146 c N -5.102 113.460 118.600 -0.063 0.000 3.321 146 c HA 1.130 5.847 4.570 -0.064 -0.186 0.329 146 c C -1.472 172.593 174.090 -0.041 0.000 1.394 146 c CA -2.597 53.691 56.329 -0.068 0.000 1.291 146 c CB 3.815 46.260 42.510 -0.108 0.000 1.606 146 c HN 0.347 8.547 8.230 -0.051 0.000 0.463 147 G N -1.617 107.161 108.800 -0.036 0.000 2.601 147 G HA2 0.195 4.346 3.960 -0.016 0.000 0.291 147 G HA3 0.195 4.139 3.960 -0.028 0.000 0.291 147 G C -3.181 171.701 174.900 -0.031 0.000 1.456 147 G CA 0.033 45.118 45.100 -0.026 0.000 0.804 147 G HN -0.306 7.959 8.290 -0.042 0.000 0.499 148 V N 0.587 120.482 119.914 -0.032 0.000 2.583 148 V HA 0.212 4.467 4.120 -0.056 -0.169 0.287 148 V C 0.298 176.358 176.094 -0.057 0.000 1.051 148 V CA 0.063 62.335 62.300 -0.047 0.000 1.010 148 V CB 0.785 32.584 31.823 -0.040 0.000 0.988 148 V HN 0.234 8.407 8.190 -0.028 0.000 0.478 149 I N 6.711 127.220 120.570 -0.102 0.000 2.379 149 I HA 0.043 4.295 4.170 -0.092 -0.138 0.290 149 I C -0.478 175.559 176.117 -0.133 0.000 1.063 149 I CA 0.176 61.388 61.300 -0.147 0.000 1.351 149 I CB -0.118 37.692 38.000 -0.317 0.000 1.410 149 I HN 0.375 8.512 8.210 -0.122 0.000 0.505 150 G N 6.903 115.652 108.800 -0.086 0.000 2.454 150 G HA2 0.493 4.427 3.960 -0.043 0.000 0.329 150 G HA3 0.493 4.411 3.960 -0.070 0.000 0.329 150 G C -1.917 172.950 174.900 -0.055 0.000 1.177 150 G CA -2.165 42.898 45.100 -0.063 0.000 0.951 150 G HN 0.387 8.641 8.290 -0.059 0.000 0.485 151 I N 1.076 121.620 120.570 -0.043 0.000 2.618 151 I HA -0.205 3.948 4.170 -0.029 0.000 0.284 151 I C 0.204 176.317 176.117 -0.006 0.000 1.146 151 I CA 1.310 62.595 61.300 -0.025 0.000 1.425 151 I CB -0.009 37.979 38.000 -0.020 0.000 1.383 151 I HN 0.282 8.466 8.210 -0.043 0.000 0.562 152 A N 8.170 130.996 122.820 0.010 0.000 2.354 152 A HA 0.346 4.674 4.320 0.013 0.000 0.321 152 A C -2.155 175.446 177.584 0.028 0.000 1.125 152 A CA -1.316 50.733 52.037 0.020 0.000 0.799 152 A CB 2.071 21.089 19.000 0.030 0.000 1.293 152 A HN 0.033 8.192 8.150 0.015 0.000 0.452 153 Q N 0.000 119.817 119.800 0.029 0.000 2.315 153 Q HA 0.000 4.355 4.340 0.026 0.000 0.214 153 Q CA 0.000 55.821 55.803 0.031 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 153 Q HN 0.000 8.285 8.270 0.026 0.000 0.481