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 2bl5_1_A DATA FIRST_RESID 1 DATA SEQUENCE QLQEKLYVPV KEYPDFNFVG RILGPRGLTA KQLEAETGCK IMVRGKGSMR DATA SEQUENCE DKKKEEQNRG KPNWEHLNED LHVLITVEDA QNRAELKLKR AVEEVKKLLV DATA SEQUENCE PAAEGEDSLK KMKLMELAIL NGTYRDANLK SPALH 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 Q HA 0.000 4.343 4.340 0.004 0.000 0.214 1 Q C 0.000 176.004 176.000 0.007 0.000 1.003 1 Q CA 0.000 55.807 55.803 0.006 0.000 1.022 1 Q CB 0.000 28.742 28.738 0.006 0.000 1.108 2 L N 0.522 121.748 121.223 0.005 0.000 2.341 2 L HA 0.492 4.835 4.340 0.006 0.000 0.278 2 L C -2.103 174.770 176.870 0.005 0.000 1.005 2 L CA -0.450 54.393 54.840 0.005 0.000 0.818 2 L CB 2.651 44.712 42.059 0.002 0.000 1.259 2 L HN 0.359 8.591 8.230 0.003 0.000 0.418 3 Q N 4.143 123.947 119.800 0.008 0.000 2.323 3 Q HA 0.556 5.104 4.340 0.003 -0.206 0.271 3 Q C -1.168 174.837 176.000 0.008 0.000 1.048 3 Q CA -1.623 54.184 55.803 0.008 0.000 0.792 3 Q CB 3.278 32.027 28.738 0.017 0.000 1.280 3 Q HN 0.385 8.661 8.270 0.009 0.000 0.441 4 E N 4.006 124.208 120.200 0.003 0.000 2.155 4 E HA 0.285 4.638 4.350 0.006 0.000 0.264 4 E C -1.562 175.040 176.600 0.003 0.000 0.886 4 E CA -1.246 55.156 56.400 0.003 0.000 0.752 4 E CB 2.346 32.045 29.700 -0.002 0.000 1.133 4 E HN 0.172 8.531 8.360 -0.001 0.000 0.414 5 K N 4.764 125.166 120.400 0.003 0.000 2.263 5 K HA 0.272 4.735 4.320 0.032 -0.124 0.272 5 K C -0.389 176.202 176.600 -0.016 0.000 1.033 5 K CA -1.048 55.234 56.287 -0.009 0.000 0.884 5 K CB 0.390 32.810 32.500 -0.134 0.000 1.107 5 K HN 0.436 8.689 8.250 0.006 0.000 0.460 6 L N 6.032 127.243 121.223 -0.021 0.000 2.288 6 L HA 0.198 4.548 4.340 0.017 0.000 0.283 6 L C -0.918 175.930 176.870 -0.036 0.000 1.072 6 L CA -0.950 53.880 54.840 -0.016 0.000 0.862 6 L CB -0.384 41.655 42.059 -0.035 0.000 1.245 6 L HN 1.045 9.153 8.230 -0.014 0.113 0.432 7 Y N 4.947 125.201 120.300 -0.076 0.000 2.442 7 Y HA -0.189 4.384 4.550 0.038 0.000 0.330 7 Y C 0.244 176.064 175.900 -0.133 0.000 1.129 7 Y CA 1.387 59.446 58.100 -0.068 0.000 1.365 7 Y CB 1.038 39.434 38.460 -0.105 0.000 1.233 7 Y HN 0.038 8.432 8.280 0.190 0.000 0.529 8 V N 2.404 122.270 119.914 -0.080 0.000 2.409 8 V HA 0.484 4.474 4.120 -0.215 0.000 0.290 8 V C -2.579 173.496 176.094 -0.033 0.000 1.017 8 V CA -4.375 57.721 62.300 -0.339 0.000 0.841 8 V CB 2.038 33.090 31.823 -1.284 0.000 1.003 8 V HN 0.052 8.192 8.190 -0.084 0.000 0.426 9 P HA 0.116 4.927 4.420 0.293 -0.216 0.267 9 P C 0.116 177.720 177.300 0.506 0.000 1.328 9 P CA -0.683 62.612 63.100 0.326 0.000 0.990 9 P CB -0.469 31.383 31.700 0.254 0.000 1.168 10 V N 5.816 125.997 119.914 0.444 0.000 2.759 10 V HA -0.365 4.213 4.120 0.764 0.000 0.256 10 V C 0.195 176.487 176.094 0.330 0.000 1.080 10 V CA 1.665 64.262 62.300 0.496 0.000 1.101 10 V CB 0.291 32.331 31.823 0.360 0.000 0.698 10 V HN -0.109 8.558 8.190 0.341 -0.273 0.477 11 K N -2.190 118.355 120.400 0.241 0.000 2.211 11 K HA -0.259 4.138 4.320 0.129 0.000 0.203 11 K C 1.392 178.049 176.600 0.094 0.000 1.050 11 K CA 2.467 58.840 56.287 0.144 0.000 0.945 11 K CB -0.466 32.098 32.500 0.107 0.000 0.732 11 K HN -0.165 8.201 8.250 0.248 0.034 0.451 12 E N -2.793 117.468 120.200 0.101 0.000 2.158 12 E HA -0.137 4.126 4.350 -0.145 0.000 0.191 12 E C 0.584 177.000 176.600 -0.308 0.000 0.982 12 E CA 1.343 57.653 56.400 -0.150 0.000 0.823 12 E CB 1.014 30.556 29.700 -0.263 0.000 0.766 12 E HN -0.442 7.882 8.360 0.220 0.168 0.468 13 Y N -2.306 118.112 120.300 0.197 0.000 2.837 13 Y HA 0.322 4.932 4.550 0.101 0.000 0.356 13 Y C -1.521 174.434 175.900 0.093 0.000 1.035 13 Y CA -2.656 55.531 58.100 0.145 0.000 1.165 13 Y CB -0.534 38.023 38.460 0.161 0.000 1.147 13 Y HN -0.709 7.734 8.280 0.455 0.110 0.628 14 P HA -0.070 4.415 4.420 0.109 0.000 0.221 14 P C -0.293 177.051 177.300 0.072 0.000 1.150 14 P CA 1.170 64.330 63.100 0.101 0.000 0.800 14 P CB 0.473 32.212 31.700 0.065 0.000 0.787 15 D N -2.934 117.522 120.400 0.093 0.000 2.354 15 D HA -0.021 4.640 4.640 0.035 0.000 0.209 15 D C -1.624 174.724 176.300 0.079 0.000 1.015 15 D CA 1.163 55.206 54.000 0.072 0.000 0.867 15 D CB 0.499 41.348 40.800 0.081 0.000 0.933 15 D HN 0.151 8.557 8.370 0.123 0.038 0.520 16 F N 0.593 120.482 119.950 -0.102 0.000 2.347 16 F HA 0.128 4.520 4.527 -0.225 0.000 0.366 16 F C -2.165 173.350 175.800 -0.474 0.000 1.107 16 F CA -1.397 56.423 58.000 -0.300 0.000 1.058 16 F CB 1.382 40.126 39.000 -0.426 0.000 1.236 16 F HN -0.654 7.594 8.300 0.192 0.167 0.456 17 N N 7.807 126.079 118.700 -0.713 0.000 2.448 17 N HA 0.002 4.567 4.740 -0.293 0.000 0.250 17 N C -0.387 174.746 175.510 -0.628 0.000 1.136 17 N CA -0.499 52.249 53.050 -0.503 0.000 0.953 17 N CB -0.337 37.962 38.487 -0.313 0.000 1.251 17 N HN 0.360 8.316 8.380 -0.708 0.000 0.502 18 F N 1.918 121.768 119.950 -0.166 0.000 2.216 18 F HA -0.335 4.136 4.527 -0.094 0.000 0.300 18 F C 1.729 177.464 175.800 -0.109 0.000 1.085 18 F CA 4.024 61.975 58.000 -0.082 0.000 1.326 18 F CB -0.343 38.679 39.000 0.037 0.000 1.027 18 F HN -0.542 7.578 8.300 -0.302 0.000 0.497 19 V N 0.095 120.040 119.914 0.050 0.000 2.261 19 V HA -0.400 3.722 4.120 0.004 0.000 0.246 19 V C 1.986 178.044 176.094 -0.061 0.000 1.047 19 V CA 4.988 67.283 62.300 -0.008 0.000 1.015 19 V CB -0.649 31.168 31.823 -0.010 0.000 0.642 19 V HN -0.310 7.906 8.190 0.064 0.011 0.446 20 G N -4.095 104.633 108.800 -0.120 0.000 2.471 20 G HA2 -0.153 3.705 3.960 -0.169 0.000 0.219 20 G HA3 -0.153 3.750 3.960 -0.094 0.000 0.219 20 G C 1.573 176.376 174.900 -0.162 0.000 1.125 20 G CA 1.822 46.838 45.100 -0.140 0.000 0.775 20 G HN 0.118 8.325 8.290 -0.138 0.000 0.548 21 R N 1.277 121.651 120.500 -0.210 0.000 2.080 21 R HA 0.003 4.249 4.340 -0.157 0.000 0.222 21 R C 1.078 177.363 176.300 -0.024 0.000 1.107 21 R CA 1.775 57.781 56.100 -0.156 0.000 0.980 21 R CB -0.139 30.017 30.300 -0.239 0.000 0.879 21 R HN -0.217 7.764 8.270 -0.239 0.146 0.439 22 I N -3.012 117.561 120.570 0.004 0.000 2.364 22 I HA -0.031 4.159 4.170 0.033 0.000 0.241 22 I C 0.987 177.098 176.117 -0.010 0.000 1.082 22 I CA 0.973 62.285 61.300 0.020 0.000 1.401 22 I CB 0.979 38.999 38.000 0.033 0.000 1.126 22 I HN 0.099 8.111 8.210 -0.003 0.196 0.429 23 L N -6.230 114.979 121.223 -0.023 0.000 2.640 23 L HA 0.456 4.839 4.340 -0.026 -0.059 0.230 23 L C 1.815 178.665 176.870 -0.033 0.000 1.123 23 L CA -0.386 54.436 54.840 -0.030 0.000 0.900 23 L CB -0.623 41.413 42.059 -0.039 0.000 1.146 23 L HN -0.340 7.875 8.230 -0.024 0.000 0.484 24 G N 2.213 110.989 108.800 -0.040 0.000 2.771 24 G HA2 -0.176 3.945 3.960 -0.058 0.000 0.214 24 G HA3 -0.176 3.759 3.960 -0.041 0.000 0.214 24 G C -0.780 174.099 174.900 -0.034 0.000 1.331 24 G CA 2.197 47.270 45.100 -0.044 0.000 0.812 24 G HN 0.068 8.281 8.290 -0.044 0.051 0.628 25 P HA 0.005 4.412 4.420 -0.022 0.000 0.239 25 P C 0.039 177.329 177.300 -0.018 0.000 1.188 25 P CA 0.759 63.845 63.100 -0.023 0.000 0.794 25 P CB 0.233 31.919 31.700 -0.023 0.000 0.937 26 R N -2.090 118.399 120.500 -0.018 0.000 2.507 26 R HA 0.271 4.605 4.340 -0.011 0.000 0.298 26 R C 1.468 177.758 176.300 -0.016 0.000 0.999 26 R CA -0.524 55.569 56.100 -0.013 0.000 1.082 26 R CB -0.788 29.508 30.300 -0.007 0.000 1.246 26 R HN 0.136 8.346 8.270 -0.022 0.046 0.553 27 G N 0.909 109.697 108.800 -0.020 0.000 2.485 27 G HA2 -0.292 3.701 3.960 -0.025 0.000 0.221 27 G HA3 -0.292 3.652 3.960 -0.026 0.000 0.221 27 G C 0.439 175.327 174.900 -0.020 0.000 1.115 27 G CA 1.964 47.050 45.100 -0.023 0.000 0.751 27 G HN -0.236 7.946 8.290 -0.021 0.095 0.567 28 L N -0.147 121.067 121.223 -0.016 0.000 2.043 28 L HA -0.413 3.918 4.340 -0.015 0.000 0.212 28 L C 1.965 178.826 176.870 -0.014 0.000 1.075 28 L CA 2.708 57.539 54.840 -0.014 0.000 0.752 28 L CB -0.436 41.616 42.059 -0.011 0.000 0.891 28 L HN -0.317 7.876 8.230 -0.016 0.027 0.432 29 T N -1.213 113.333 114.554 -0.013 0.000 2.821 29 T HA -0.394 3.949 4.350 -0.011 0.000 0.267 29 T C 1.231 175.921 174.700 -0.016 0.000 1.046 29 T CA 4.088 66.181 62.100 -0.012 0.000 1.139 29 T CB -0.186 68.677 68.868 -0.009 0.000 0.871 29 T HN 0.031 8.133 8.240 -0.013 0.130 0.454 30 A N 0.871 123.679 122.820 -0.021 0.000 1.933 30 A HA -0.346 3.958 4.320 -0.027 0.000 0.218 30 A C 1.939 179.509 177.584 -0.025 0.000 1.175 30 A CA 3.442 55.462 52.037 -0.027 0.000 0.628 30 A CB -0.940 18.039 19.000 -0.035 0.000 0.814 30 A HN -0.499 7.545 8.150 -0.021 0.093 0.444 31 K N -1.492 118.895 120.400 -0.022 0.000 2.057 31 K HA -0.148 4.344 4.320 -0.021 -0.185 0.206 31 K C 2.578 179.168 176.600 -0.015 0.000 1.050 31 K CA 2.256 58.532 56.287 -0.019 0.000 0.935 31 K CB -0.351 32.138 32.500 -0.017 0.000 0.715 31 K HN -0.544 7.600 8.250 -0.021 0.093 0.439 32 Q N -0.522 119.269 119.800 -0.014 0.000 2.119 32 Q HA -0.253 4.081 4.340 -0.010 0.000 0.201 32 Q C 2.725 178.718 176.000 -0.012 0.000 0.972 32 Q CA 2.366 58.162 55.803 -0.011 0.000 0.847 32 Q CB -0.516 28.216 28.738 -0.010 0.000 0.903 32 Q HN -0.123 8.049 8.270 -0.014 0.090 0.433 33 L N -1.273 119.942 121.223 -0.014 0.000 2.046 33 L HA -0.383 3.950 4.340 -0.012 0.000 0.208 33 L C 2.252 179.114 176.870 -0.014 0.000 1.077 33 L CA 3.693 58.525 54.840 -0.014 0.000 0.747 33 L CB -0.749 41.300 42.059 -0.017 0.000 0.896 33 L HN 0.627 8.848 8.230 -0.015 0.000 0.432 34 E N -0.590 119.601 120.200 -0.016 0.000 2.107 34 E HA -0.251 4.296 4.350 -0.015 -0.206 0.191 34 E C 1.957 178.550 176.600 -0.012 0.000 0.982 34 E CA 2.472 58.863 56.400 -0.015 0.000 0.809 34 E CB -0.543 29.147 29.700 -0.018 0.000 0.756 34 E HN -0.455 7.894 8.360 -0.018 0.000 0.459 35 A N -0.672 122.142 122.820 -0.011 0.000 1.898 35 A HA -0.209 4.105 4.320 -0.009 0.000 0.216 35 A C 1.945 179.524 177.584 -0.008 0.000 1.181 35 A CA 2.552 54.583 52.037 -0.009 0.000 0.620 35 A CB -0.589 18.406 19.000 -0.009 0.000 0.819 35 A HN -0.217 7.925 8.150 -0.013 0.000 0.442 36 E N -3.831 116.364 120.200 -0.008 0.000 2.099 36 E HA 0.022 4.368 4.350 -0.006 0.000 0.191 36 E C 2.280 178.876 176.600 -0.007 0.000 0.962 36 E CA 1.991 58.387 56.400 -0.007 0.000 0.826 36 E CB 1.042 30.738 29.700 -0.007 0.000 0.788 36 E HN -0.015 8.238 8.360 -0.009 0.102 0.461 37 T N -5.033 109.516 114.554 -0.008 0.000 3.043 37 T HA -0.143 4.203 4.350 -0.006 0.000 0.263 37 T C 0.762 175.458 174.700 -0.007 0.000 1.094 37 T CA 1.495 63.590 62.100 -0.008 0.000 1.127 37 T CB 0.657 69.520 68.868 -0.009 0.000 0.905 37 T HN 0.183 8.303 8.240 -0.009 0.115 0.490 38 G N 1.624 110.419 108.800 -0.008 0.000 2.159 38 G HA2 -0.407 3.549 3.960 -0.006 0.000 0.256 38 G HA3 -0.407 3.624 3.960 -0.007 -0.076 0.256 38 G C -1.947 172.948 174.900 -0.008 0.000 0.977 38 G CA 0.404 45.499 45.100 -0.007 0.000 0.652 38 G HN -0.511 7.732 8.290 -0.008 0.043 0.531 39 C N 0.855 120.149 119.300 -0.010 0.000 2.319 39 C HA 0.363 4.934 4.460 -0.011 -0.117 0.323 39 C C -1.245 173.735 174.990 -0.017 0.000 1.277 39 C CA -2.614 56.397 59.018 -0.012 0.000 1.517 39 C CB 2.446 30.178 27.740 -0.013 0.000 2.206 39 C HN -0.525 7.636 8.230 -0.011 0.063 0.486 40 K N 9.423 129.812 120.400 -0.018 0.000 2.231 40 K HA 0.271 4.577 4.320 -0.023 0.000 0.275 40 K C -1.506 175.074 176.600 -0.032 0.000 1.105 40 K CA -1.473 54.800 56.287 -0.023 0.000 0.931 40 K CB -0.691 31.797 32.500 -0.019 0.000 1.296 40 K HN 1.077 9.238 8.250 -0.015 0.080 0.446 41 I N 8.124 128.672 120.570 -0.038 0.000 2.406 41 I HA 0.285 4.639 4.170 -0.053 -0.215 0.293 41 I C -1.025 175.048 176.117 -0.074 0.000 1.101 41 I CA -0.529 60.739 61.300 -0.052 0.000 1.334 41 I CB 0.286 38.258 38.000 -0.046 0.000 1.421 41 I HN -0.260 7.930 8.210 -0.032 0.000 0.513 42 M N 8.800 128.339 119.600 -0.103 0.000 2.268 42 M HA 0.462 4.874 4.480 -0.113 0.000 0.344 42 M C -1.475 174.671 176.300 -0.256 0.000 1.106 42 M CA -1.269 53.944 55.300 -0.145 0.000 1.010 42 M CB 2.156 34.687 32.600 -0.115 0.000 1.649 42 M HN 0.790 9.021 8.290 -0.099 0.000 0.443 43 V N 4.540 124.296 119.914 -0.263 0.000 2.405 43 V HA 0.108 4.142 4.120 -0.348 -0.123 0.264 43 V C -0.218 175.523 176.094 -0.587 0.000 1.048 43 V CA -0.257 61.839 62.300 -0.340 0.000 0.966 43 V CB -1.005 30.697 31.823 -0.202 0.000 1.015 43 V HN 0.581 8.658 8.190 -0.189 0.000 0.477 44 R N 4.665 124.635 120.500 -0.883 0.000 2.608 44 R HA 0.273 3.603 4.340 -1.683 0.000 0.255 44 R C 0.477 176.330 176.300 -0.746 0.000 1.086 44 R CA -1.591 53.786 56.100 -1.205 0.000 1.125 44 R CB 2.401 31.894 30.300 -1.344 0.000 1.193 44 R HN 0.773 8.433 8.270 -0.865 0.091 0.553 45 G N -0.968 107.618 108.800 -0.358 0.000 2.627 45 G HA2 -0.374 3.625 3.960 -0.097 0.000 0.214 45 G HA3 -0.374 3.733 3.960 0.049 -0.118 0.214 45 G C -1.798 173.128 174.900 0.044 0.000 1.331 45 G CA -0.581 44.478 45.100 -0.069 0.000 0.891 45 G HN -0.024 8.112 8.290 -0.257 0.000 0.539 46 K N 2.808 123.259 120.400 0.085 0.000 2.316 46 K HA -0.117 4.290 4.320 0.145 0.000 0.289 46 K C -0.246 176.404 176.600 0.084 0.000 1.070 46 K CA 0.118 56.474 56.287 0.115 0.000 0.928 46 K CB -0.492 32.087 32.500 0.131 0.000 1.039 46 K HN 0.079 8.385 8.250 0.094 0.000 0.480 47 G N 5.132 113.975 108.800 0.072 0.000 2.151 47 G HA2 -0.147 3.839 3.960 0.042 0.000 0.140 47 G HA3 -0.147 3.855 3.960 0.070 0.000 0.140 47 G C -0.094 174.792 174.900 -0.022 0.000 1.020 47 G CA -0.189 44.935 45.100 0.040 0.000 0.688 47 G HN 0.241 8.580 8.290 0.081 0.000 0.500 48 S N 1.769 117.437 115.700 -0.053 0.000 2.335 48 S HA -0.172 4.249 4.470 -0.081 0.000 0.216 48 S C 0.902 175.425 174.600 -0.129 0.000 1.032 48 S CA 2.432 60.589 58.200 -0.073 0.000 1.000 48 S CB 0.742 63.996 63.200 0.091 0.000 0.928 48 S HN -0.192 8.101 8.310 -0.028 0.000 0.434 49 M N -0.548 118.887 119.600 -0.274 0.000 2.876 49 M HA 0.176 4.561 4.480 -0.158 0.000 0.367 49 M C -0.167 175.975 176.300 -0.263 0.000 1.242 49 M CA -0.793 54.331 55.300 -0.293 0.000 0.889 49 M CB 0.454 32.817 32.600 -0.396 0.000 1.353 49 M HN -0.154 7.895 8.290 -0.402 0.000 0.511 50 R N 1.423 121.869 120.500 -0.090 0.000 2.416 50 R HA -0.246 4.380 4.340 0.478 0.000 0.207 50 R C -0.669 175.786 176.300 0.258 0.000 1.220 50 R CA 0.241 56.464 56.100 0.206 0.000 1.194 50 R CB -1.855 28.538 30.300 0.154 0.000 0.892 50 R HN -0.082 8.060 8.270 -0.088 0.075 0.481 51 D N 0.821 121.342 120.400 0.202 0.000 2.414 51 D HA -0.014 4.693 4.640 0.111 0.000 0.242 51 D C 1.045 177.473 176.300 0.214 0.000 1.129 51 D CA 1.023 55.120 54.000 0.162 0.000 0.885 51 D CB 0.976 41.838 40.800 0.104 0.000 1.198 51 D HN 0.008 8.279 8.370 0.120 0.171 0.437 52 K N 3.950 124.422 120.400 0.120 0.000 2.097 52 K HA -0.335 4.024 4.320 0.065 0.000 0.206 52 K C 1.786 178.428 176.600 0.069 0.000 1.049 52 K CA 3.335 59.666 56.287 0.075 0.000 0.933 52 K CB -0.335 32.187 32.500 0.037 0.000 0.717 52 K HN 0.568 8.872 8.250 0.090 0.000 0.442 53 K N -2.482 117.963 120.400 0.076 0.000 2.147 53 K HA -0.257 4.295 4.320 0.043 -0.206 0.205 53 K C 2.250 178.916 176.600 0.110 0.000 1.049 53 K CA 2.801 59.128 56.287 0.068 0.000 0.936 53 K CB -0.513 32.020 32.500 0.054 0.000 0.722 53 K HN 0.002 8.296 8.250 0.073 0.000 0.446 54 K N -0.440 120.077 120.400 0.196 0.000 2.062 54 K HA -0.287 4.171 4.320 0.231 0.000 0.205 54 K C 2.493 179.366 176.600 0.455 0.000 1.051 54 K CA 3.353 59.842 56.287 0.335 0.000 0.941 54 K CB -0.340 32.376 32.500 0.360 0.000 0.719 54 K HN 0.030 8.261 8.250 0.193 0.135 0.440 55 E N -1.499 118.866 120.200 0.275 0.000 2.268 55 E HA -0.274 3.545 4.350 -0.885 0.000 0.195 55 E C 1.670 178.131 176.600 -0.232 0.000 0.995 55 E CA 2.773 58.935 56.400 -0.396 0.000 0.836 55 E CB -0.776 28.524 29.700 -0.666 0.000 0.763 55 E HN -0.149 8.392 8.360 0.302 0.000 0.491 56 E N 0.007 120.169 120.200 -0.063 0.000 2.021 56 E HA -0.195 4.102 4.350 -0.089 0.000 0.189 56 E C 2.119 178.710 176.600 -0.016 0.000 0.980 56 E CA 2.651 59.021 56.400 -0.050 0.000 0.803 56 E CB 0.329 30.017 29.700 -0.019 0.000 0.766 56 E HN -0.488 7.733 8.360 0.008 0.144 0.449 57 Q N -3.488 116.333 119.800 0.034 0.000 2.442 57 Q HA -0.013 4.340 4.340 0.022 0.000 0.228 57 Q C 1.367 177.417 176.000 0.083 0.000 0.902 57 Q CA 1.479 57.308 55.803 0.043 0.000 0.933 57 Q CB 1.053 29.814 28.738 0.038 0.000 1.071 57 Q HN -0.078 8.227 8.270 0.058 0.000 0.562 58 N N 1.223 120.014 118.700 0.151 0.000 2.383 58 N HA -0.045 4.774 4.740 0.131 0.000 0.192 58 N C -0.382 175.366 175.510 0.396 0.000 1.141 58 N CA -0.122 53.052 53.050 0.207 0.000 0.851 58 N CB 0.187 38.785 38.487 0.184 0.000 0.976 58 N HN -0.667 7.733 8.380 0.161 0.078 0.465 59 R N -2.805 117.868 120.500 0.288 0.000 2.756 59 R HA -0.168 4.186 4.340 0.023 0.000 0.264 59 R C 0.600 177.035 176.300 0.224 0.000 1.026 59 R CA 0.874 57.047 56.100 0.122 0.000 1.121 59 R CB 0.033 30.217 30.300 -0.193 0.000 0.999 59 R HN -0.799 7.448 8.270 0.154 0.115 0.449 60 G N -1.468 107.497 108.800 0.275 0.000 2.212 60 G HA2 -0.383 3.639 3.960 0.104 0.000 0.266 60 G HA3 -0.383 3.670 3.960 0.155 0.000 0.266 60 G C -0.815 174.209 174.900 0.206 0.000 0.978 60 G CA 0.112 45.328 45.100 0.195 0.000 0.632 60 G HN 0.505 8.893 8.290 0.163 0.000 0.537 61 K N 0.706 121.268 120.400 0.270 0.000 2.109 61 K HA 0.460 4.800 4.320 0.033 0.000 0.243 61 K C -0.931 175.597 176.600 -0.121 0.000 1.006 61 K CA -3.605 52.711 56.287 0.048 0.000 0.917 61 K CB -1.329 31.178 32.500 0.012 0.000 1.081 61 K HN -0.891 7.571 8.250 0.514 0.096 0.468 62 P HA -0.303 4.207 4.420 -0.260 -0.247 0.224 62 P C 0.912 177.710 177.300 -0.836 0.000 1.154 62 P CA 3.129 66.020 63.100 -0.348 0.000 0.868 62 P CB 0.058 31.626 31.700 -0.220 0.000 0.782 63 N N -5.613 112.606 118.700 -0.801 0.000 2.142 63 N HA -0.303 3.827 4.740 -1.016 0.000 0.186 63 N C 0.321 175.253 175.510 -0.963 0.000 1.023 63 N CA 2.065 54.486 53.050 -1.048 0.000 0.852 63 N CB -0.755 37.029 38.487 -1.172 0.000 0.998 63 N HN 0.126 8.084 8.380 -0.599 0.063 0.424 64 W N -2.903 118.268 121.300 -0.216 0.000 2.812 64 W HA -0.041 4.576 4.660 -0.072 0.000 0.263 64 W C 1.434 177.885 176.519 -0.114 0.000 1.284 64 W CA 0.032 57.309 57.345 -0.114 0.000 1.430 64 W CB 0.300 29.721 29.460 -0.065 0.000 1.088 64 W HN -0.149 7.466 8.180 -0.786 0.093 0.623 65 E N 0.913 121.080 120.200 -0.055 0.000 2.070 65 E HA -0.401 3.976 4.350 0.046 0.000 0.197 65 E C 1.251 177.854 176.600 0.006 0.000 1.004 65 E CA 2.970 59.348 56.400 -0.038 0.000 0.805 65 E CB 0.004 29.647 29.700 -0.095 0.000 0.744 65 E HN -0.146 7.929 8.360 -0.166 0.186 0.451 66 H N -5.977 113.095 119.070 0.004 0.000 2.551 66 H HA 0.219 4.799 4.556 0.041 0.000 0.271 66 H C 1.669 176.999 175.328 0.004 0.000 0.984 66 H CA -0.652 55.394 56.048 -0.003 0.000 1.164 66 H CB 0.131 29.853 29.762 -0.066 0.000 1.437 66 H HN -0.086 7.830 8.280 -0.607 0.000 0.550 67 L N 2.581 123.905 121.223 0.169 0.000 2.265 67 L HA -0.181 4.459 4.340 0.201 -0.179 0.215 67 L C -0.324 176.656 176.870 0.183 0.000 1.117 67 L CA 2.265 57.226 54.840 0.202 0.000 0.782 67 L CB 0.147 42.386 42.059 0.301 0.000 0.914 67 L HN 0.098 8.213 8.230 0.039 0.138 0.441 68 N N -5.143 113.658 118.700 0.168 0.000 2.398 68 N HA -0.067 4.756 4.740 0.137 0.000 0.188 68 N C 0.438 176.040 175.510 0.153 0.000 1.122 68 N CA 0.506 53.643 53.050 0.144 0.000 0.866 68 N CB -0.083 38.476 38.487 0.121 0.000 0.970 68 N HN -0.276 8.151 8.380 0.164 0.052 0.462 69 E N -0.015 120.293 120.200 0.180 0.000 2.322 69 E HA -0.010 4.474 4.350 0.222 0.000 0.257 69 E C -2.079 174.656 176.600 0.224 0.000 1.155 69 E CA -0.523 56.012 56.400 0.225 0.000 0.936 69 E CB 1.403 31.273 29.700 0.284 0.000 1.130 69 E HN -0.546 7.731 8.360 0.184 0.193 0.465 70 D N -1.151 119.444 120.400 0.326 0.000 2.255 70 D HA 0.087 4.861 4.640 0.224 0.000 0.249 70 D C -0.236 176.213 176.300 0.248 0.000 1.078 70 D CA -0.071 54.117 54.000 0.313 0.000 0.896 70 D CB 1.701 42.734 40.800 0.389 0.000 1.194 70 D HN 0.219 8.845 8.370 0.427 0.000 0.429 71 L N 4.965 126.271 121.223 0.138 0.000 2.660 71 L HA 0.008 4.437 4.340 -0.126 -0.166 0.272 71 L C -1.433 175.379 176.870 -0.096 0.000 1.194 71 L CA 1.093 55.930 54.840 -0.006 0.000 0.945 71 L CB -0.189 41.933 42.059 0.105 0.000 1.212 71 L HN 0.428 8.765 8.230 0.178 0.000 0.490 72 H N 4.831 123.690 119.070 -0.352 0.000 3.016 72 H HA 0.385 4.706 4.556 -0.392 0.000 0.362 72 H C -2.283 172.829 175.328 -0.360 0.000 1.233 72 H CA -2.049 53.712 56.048 -0.480 0.000 1.124 72 H CB 3.568 32.715 29.762 -1.025 0.000 1.850 72 H HN 1.046 8.802 8.280 -0.654 0.131 0.549 73 V N -3.276 116.533 119.914 -0.175 0.000 2.370 73 V HA 0.255 4.236 4.120 -0.231 0.000 0.279 73 V C -2.297 173.744 176.094 -0.088 0.000 1.029 73 V CA -1.902 60.302 62.300 -0.161 0.000 0.870 73 V CB 0.280 32.035 31.823 -0.113 0.000 0.984 73 V HN 0.735 8.750 8.190 -0.126 0.099 0.451 74 L N 8.311 129.467 121.223 -0.111 0.000 2.343 74 L HA 0.814 5.356 4.340 -0.012 -0.210 0.278 74 L C -1.864 174.972 176.870 -0.057 0.000 0.996 74 L CA -1.798 53.013 54.840 -0.048 0.000 0.831 74 L CB 3.417 45.460 42.059 -0.028 0.000 1.232 74 L HN 0.400 8.521 8.230 -0.181 0.000 0.413 75 I N 2.548 123.098 120.570 -0.034 0.000 2.347 75 I HA 0.348 4.496 4.170 -0.036 0.000 0.294 75 I C -0.989 175.117 176.117 -0.019 0.000 1.090 75 I CA -0.619 60.664 61.300 -0.028 0.000 1.314 75 I CB -0.877 37.110 38.000 -0.021 0.000 1.423 75 I HN 0.143 8.338 8.210 -0.025 0.000 0.503 76 T N 9.416 123.957 114.554 -0.021 0.000 2.781 76 T HA 0.348 4.833 4.350 -0.006 -0.139 0.305 76 T C -1.378 173.317 174.700 -0.009 0.000 1.001 76 T CA -0.487 61.606 62.100 -0.012 0.000 0.950 76 T CB 0.261 69.122 68.868 -0.011 0.000 0.955 76 T HN 0.277 8.395 8.240 -0.029 0.105 0.471 77 V N 7.365 127.275 119.914 -0.006 0.000 2.378 77 V HA 0.393 4.509 4.120 -0.007 0.000 0.288 77 V C -2.453 173.640 176.094 -0.002 0.000 1.016 77 V CA -2.233 60.064 62.300 -0.005 0.000 0.840 77 V CB 2.989 34.809 31.823 -0.005 0.000 0.994 77 V HN 0.865 9.053 8.190 -0.004 0.000 0.431 78 E N 9.690 129.889 120.200 -0.002 0.000 1.936 78 E HA 0.136 4.486 4.350 0.001 0.000 0.267 78 E C -1.400 175.199 176.600 -0.001 0.000 1.076 78 E CA -0.168 56.232 56.400 -0.000 0.000 0.870 78 E CB -0.154 29.546 29.700 -0.000 0.000 1.093 78 E HN 0.541 8.899 8.360 -0.004 0.000 0.411 79 D N 2.692 123.092 120.400 -0.000 0.000 2.993 79 D HA -0.027 4.613 4.640 0.000 0.000 0.284 79 D C -1.455 174.845 176.300 -0.000 0.000 1.172 79 D CA 0.429 54.428 54.000 -0.000 0.000 0.729 79 D CB 1.382 42.181 40.800 -0.001 0.000 1.270 79 D HN -0.551 7.819 8.370 0.000 0.000 0.436 80 A N 0.201 123.021 122.820 0.000 0.000 2.308 80 A HA 0.057 4.377 4.320 0.000 0.000 0.217 80 A C 0.012 177.596 177.584 -0.000 0.000 1.216 80 A CA 0.284 52.321 52.037 0.000 0.000 0.864 80 A CB 0.658 19.659 19.000 0.001 0.000 0.902 80 A HN 0.200 8.350 8.150 -0.000 0.000 0.499 81 Q N 0.110 119.909 119.800 -0.001 0.000 2.271 81 Q HA -0.188 4.152 4.340 -0.001 0.000 0.273 81 Q C 0.743 176.742 176.000 -0.002 0.000 1.051 81 Q CA 0.266 56.069 55.803 -0.001 0.000 0.901 81 Q CB 0.060 28.797 28.738 -0.002 0.000 1.174 81 Q HN -0.613 7.800 8.270 -0.001 -0.144 0.385 82 N N 6.025 124.725 118.700 -0.001 0.000 2.244 82 N HA -0.354 4.572 4.740 -0.002 -0.187 0.183 82 N C 1.686 177.195 175.510 -0.002 0.000 1.016 82 N CA 3.138 56.187 53.050 -0.002 0.000 0.866 82 N CB 0.109 38.596 38.487 -0.001 0.000 0.980 82 N HN 0.663 9.042 8.380 -0.001 0.000 0.430 83 R N -1.833 118.666 120.500 -0.002 0.000 2.096 83 R HA -0.287 4.052 4.340 -0.002 0.000 0.235 83 R C 1.205 177.504 176.300 -0.003 0.000 1.127 83 R CA 2.931 59.030 56.100 -0.002 0.000 0.968 83 R CB -0.858 29.441 30.300 -0.002 0.000 0.861 83 R HN 0.145 8.403 8.270 -0.002 0.011 0.440 84 A N 0.367 123.185 122.820 -0.003 0.000 1.841 84 A HA -0.286 4.032 4.320 -0.004 0.000 0.216 84 A C 1.828 179.409 177.584 -0.004 0.000 1.199 84 A CA 2.580 54.615 52.037 -0.004 0.000 0.621 84 A CB -0.397 18.601 19.000 -0.003 0.000 0.835 84 A HN -0.105 7.930 8.150 -0.002 0.113 0.445 85 E N -1.497 118.700 120.200 -0.004 0.000 2.160 85 E HA -0.363 3.983 4.350 -0.005 0.000 0.195 85 E C 2.319 178.916 176.600 -0.005 0.000 0.991 85 E CA 2.521 58.918 56.400 -0.004 0.000 0.810 85 E CB -0.466 29.232 29.700 -0.003 0.000 0.742 85 E HN -0.669 7.689 8.360 -0.003 0.000 0.466 86 L N -0.532 120.689 121.223 -0.004 0.000 2.083 86 L HA -0.304 4.034 4.340 -0.004 0.000 0.209 86 L C 1.639 178.506 176.870 -0.005 0.000 1.083 86 L CA 2.469 57.307 54.840 -0.004 0.000 0.752 86 L CB -0.667 41.391 42.059 -0.003 0.000 0.899 86 L HN 0.039 8.250 8.230 -0.004 0.017 0.433 87 K N -0.827 119.570 120.400 -0.005 0.000 2.062 87 K HA -0.239 4.078 4.320 -0.005 0.000 0.205 87 K C 2.360 178.956 176.600 -0.007 0.000 1.051 87 K CA 3.414 59.697 56.287 -0.005 0.000 0.941 87 K CB -0.019 32.478 32.500 -0.005 0.000 0.719 87 K HN -0.320 7.799 8.250 -0.005 0.129 0.440 88 L N -4.739 116.479 121.223 -0.008 0.000 2.156 88 L HA -0.117 4.217 4.340 -0.011 0.000 0.208 88 L C 1.673 178.536 176.870 -0.010 0.000 1.095 88 L CA 3.627 58.461 54.840 -0.010 0.000 0.770 88 L CB -0.765 41.288 42.059 -0.011 0.000 0.914 88 L HN -0.393 7.833 8.230 -0.007 0.000 0.439 89 K N -0.805 119.590 120.400 -0.009 0.000 2.097 89 K HA -0.262 4.051 4.320 -0.011 0.000 0.205 89 K C 2.167 178.762 176.600 -0.008 0.000 1.050 89 K CA 2.728 59.010 56.287 -0.009 0.000 0.938 89 K CB -0.818 31.678 32.500 -0.007 0.000 0.718 89 K HN 0.307 8.553 8.250 -0.008 0.000 0.442 90 R N -1.465 119.031 120.500 -0.007 0.000 2.075 90 R HA -0.194 4.143 4.340 -0.006 0.000 0.232 90 R C 2.043 178.339 176.300 -0.007 0.000 1.126 90 R CA 2.712 58.808 56.100 -0.006 0.000 0.963 90 R CB -0.638 29.659 30.300 -0.005 0.000 0.858 90 R HN -0.544 7.723 8.270 -0.007 0.000 0.435 91 A N 0.152 122.967 122.820 -0.008 0.000 1.877 91 A HA -0.184 4.132 4.320 -0.007 0.000 0.216 91 A C 2.063 179.641 177.584 -0.010 0.000 1.186 91 A CA 2.607 54.639 52.037 -0.008 0.000 0.620 91 A CB -0.420 18.575 19.000 -0.010 0.000 0.822 91 A HN -0.565 7.580 8.150 -0.008 0.000 0.443 92 V N -1.468 118.438 119.914 -0.013 0.000 2.626 92 V HA -0.415 3.694 4.120 -0.018 0.000 0.252 92 V C 1.634 177.720 176.094 -0.014 0.000 1.067 92 V CA 3.288 65.578 62.300 -0.016 0.000 1.081 92 V CB 0.031 31.842 31.823 -0.020 0.000 0.686 92 V HN 0.460 8.528 8.190 -0.013 0.114 0.468 93 E N -0.300 119.894 120.200 -0.011 0.000 2.150 93 E HA -0.388 3.955 4.350 -0.012 0.000 0.193 93 E C 2.409 179.005 176.600 -0.007 0.000 0.985 93 E CA 3.562 59.956 56.400 -0.010 0.000 0.814 93 E CB -0.393 29.302 29.700 -0.008 0.000 0.752 93 E HN -0.027 8.120 8.360 -0.010 0.208 0.466 94 E N -0.956 119.241 120.200 -0.004 0.000 2.150 94 E HA -0.273 4.078 4.350 0.001 0.000 0.193 94 E C 2.687 179.289 176.600 0.003 0.000 0.985 94 E CA 2.685 59.084 56.400 -0.000 0.000 0.814 94 E CB -0.128 29.572 29.700 0.000 0.000 0.752 94 E HN -0.663 7.607 8.360 -0.005 0.087 0.466 95 V N 0.287 120.200 119.914 -0.001 0.000 2.407 95 V HA -0.438 3.690 4.120 0.013 0.000 0.248 95 V C 1.290 177.386 176.094 0.003 0.000 1.055 95 V CA 3.966 66.268 62.300 0.003 0.000 1.049 95 V CB -0.524 31.293 31.823 -0.009 0.000 0.662 95 V HN -0.481 7.620 8.190 -0.005 0.086 0.455 96 K N 0.149 120.544 120.400 -0.009 0.000 2.211 96 K HA -0.357 3.947 4.320 -0.027 0.000 0.204 96 K C 1.755 178.351 176.600 -0.007 0.000 1.047 96 K CA 3.271 59.549 56.287 -0.016 0.000 0.935 96 K CB -0.458 32.031 32.500 -0.018 0.000 0.728 96 K HN 0.163 8.200 8.250 -0.011 0.206 0.452 97 K N -3.544 116.858 120.400 0.002 0.000 2.296 97 K HA -0.161 4.159 4.320 -0.001 0.000 0.200 97 K C 0.995 177.612 176.600 0.028 0.000 1.048 97 K CA 2.047 58.338 56.287 0.008 0.000 0.966 97 K CB 0.049 32.553 32.500 0.007 0.000 0.754 97 K HN -0.589 7.534 8.250 0.002 0.129 0.466 98 L N -3.377 117.872 121.223 0.044 0.000 2.202 98 L HA -0.128 4.269 4.340 0.095 0.000 0.205 98 L C 1.208 178.176 176.870 0.164 0.000 1.083 98 L CA 1.572 56.465 54.840 0.090 0.000 0.790 98 L CB 0.451 42.554 42.059 0.072 0.000 0.942 98 L HN -0.866 7.203 8.230 0.030 0.179 0.452 99 L N -7.385 113.910 121.223 0.121 0.000 2.711 99 L HA 0.046 4.657 4.340 0.452 0.000 0.242 99 L C -0.551 176.413 176.870 0.157 0.000 1.153 99 L CA 0.172 55.127 54.840 0.192 0.000 0.898 99 L CB -0.847 41.181 42.059 -0.053 0.000 1.044 99 L HN 0.054 8.208 8.230 0.055 0.109 0.437 100 V N 1.961 121.908 119.914 0.054 0.000 2.614 100 V HA 0.164 4.207 4.120 -0.129 0.000 0.291 100 V C -0.061 175.771 176.094 -0.436 0.000 1.049 100 V CA -1.874 60.360 62.300 -0.110 0.000 1.038 100 V CB 0.272 32.046 31.823 -0.080 0.000 0.980 100 V HN -0.789 7.323 8.190 0.069 0.120 0.481 101 P HA -0.133 1.855 4.420 -4.054 0.000 0.251 101 P C -1.088 175.622 177.300 -0.983 0.000 1.251 101 P CA -0.242 61.844 63.100 -1.690 0.000 0.763 101 P CB -0.373 30.860 31.700 -0.779 0.000 1.067 102 A N -1.146 121.382 122.820 -0.486 0.000 2.520 102 A HA -0.125 4.119 4.320 -0.128 0.000 0.235 102 A C 0.321 177.905 177.584 -0.001 0.000 1.065 102 A CA -0.042 51.899 52.037 -0.160 0.000 0.764 102 A CB 0.873 19.832 19.000 -0.068 0.000 1.002 102 A HN -0.624 7.120 8.150 -0.431 0.148 0.502 103 A N -0.328 122.518 122.820 0.043 0.000 2.015 103 A HA -0.145 4.277 4.320 0.170 0.000 0.219 103 A C -0.229 177.420 177.584 0.107 0.000 1.163 103 A CA 1.968 54.067 52.037 0.104 0.000 0.646 103 A CB 0.142 19.178 19.000 0.060 0.000 0.806 103 A HN 0.282 8.438 8.150 0.010 0.000 0.448 104 E N -4.479 115.768 120.200 0.078 0.000 2.433 104 E HA 0.059 4.451 4.350 0.071 0.000 0.273 104 E C -0.986 175.652 176.600 0.064 0.000 0.950 104 E CA -1.662 54.776 56.400 0.064 0.000 0.796 104 E CB 1.543 31.266 29.700 0.038 0.000 1.330 104 E HN -0.692 7.663 8.360 0.056 0.038 0.455 105 G N -2.353 106.479 108.800 0.053 0.000 3.949 105 G HA2 0.067 4.056 3.960 0.048 0.000 0.295 105 G HA3 0.067 4.061 3.960 0.055 0.000 0.295 105 G C -1.305 173.612 174.900 0.029 0.000 1.286 105 G CA -0.409 44.719 45.100 0.047 0.000 1.171 105 G HN 0.185 8.502 8.290 0.045 0.000 0.586 106 E N -2.646 117.568 120.200 0.023 0.000 2.368 106 E HA 0.153 4.511 4.350 0.014 0.000 0.257 106 E C -1.136 175.471 176.600 0.011 0.000 1.022 106 E CA -0.884 55.525 56.400 0.015 0.000 0.886 106 E CB 1.332 31.040 29.700 0.014 0.000 1.740 106 E HN -0.746 7.545 8.360 0.026 0.085 0.456 107 D N -1.362 119.043 120.400 0.009 0.000 3.958 107 D HA -0.400 4.244 4.640 0.006 0.000 0.210 107 D C 1.089 177.391 176.300 0.003 0.000 1.329 107 D CA 2.543 56.547 54.000 0.006 0.000 2.355 107 D CB -1.089 39.715 40.800 0.006 0.000 1.233 107 D HN 0.297 8.673 8.370 0.009 0.000 0.407 108 S N -0.847 114.854 115.700 0.002 0.000 2.400 108 S HA -0.187 4.280 4.470 -0.005 0.000 0.232 108 S C 1.903 176.503 174.600 -0.000 0.000 1.025 108 S CA 3.111 61.309 58.200 -0.002 0.000 0.993 108 S CB -0.120 63.077 63.200 -0.005 0.000 0.808 108 S HN -0.214 8.007 8.310 0.004 0.091 0.478 109 L N -2.069 119.156 121.223 0.003 0.000 2.079 109 L HA -0.342 3.999 4.340 0.003 0.000 0.210 109 L C 1.774 178.645 176.870 0.003 0.000 1.081 109 L CA 2.870 57.712 54.840 0.004 0.000 0.752 109 L CB -0.706 41.357 42.059 0.006 0.000 0.896 109 L HN -0.005 8.204 8.230 0.005 0.023 0.433 110 K N -1.138 119.264 120.400 0.004 0.000 2.128 110 K HA -0.200 4.123 4.320 0.005 0.000 0.202 110 K C 2.291 178.893 176.600 0.004 0.000 1.050 110 K CA 2.661 58.951 56.287 0.005 0.000 0.966 110 K CB 0.006 32.510 32.500 0.006 0.000 0.759 110 K HN -0.463 7.666 8.250 0.004 0.123 0.454 111 K N -0.524 119.878 120.400 0.002 0.000 2.097 111 K HA -0.243 4.079 4.320 0.003 0.000 0.205 111 K C 2.668 179.267 176.600 -0.003 0.000 1.050 111 K CA 2.404 58.691 56.287 0.000 0.000 0.938 111 K CB -0.256 32.242 32.500 -0.004 0.000 0.718 111 K HN 0.154 8.298 8.250 0.002 0.107 0.442 112 M N -1.920 117.678 119.600 -0.004 0.000 2.349 112 M HA -0.239 4.234 4.480 -0.011 0.000 0.266 112 M C 0.715 177.014 176.300 -0.002 0.000 1.076 112 M CA 3.345 58.641 55.300 -0.007 0.000 1.126 112 M CB 0.013 32.608 32.600 -0.007 0.000 1.392 112 M HN 0.262 8.436 8.290 -0.003 0.114 0.440 113 K N -2.252 118.149 120.400 0.002 0.000 2.103 113 K HA -0.167 4.156 4.320 0.004 0.000 0.204 113 K C 1.643 178.248 176.600 0.008 0.000 1.052 113 K CA 2.197 58.487 56.287 0.004 0.000 0.945 113 K CB 0.343 32.846 32.500 0.005 0.000 0.722 113 K HN -0.763 7.384 8.250 0.002 0.104 0.443 114 L N -1.528 119.700 121.223 0.010 0.000 2.056 114 L HA -0.077 4.274 4.340 0.018 0.000 0.202 114 L C 1.313 178.196 176.870 0.022 0.000 1.086 114 L CA 2.306 57.156 54.840 0.016 0.000 0.758 114 L CB 0.377 42.446 42.059 0.017 0.000 0.912 114 L HN -0.366 7.780 8.230 0.007 0.088 0.446 115 M N -3.149 116.459 119.600 0.015 0.000 2.557 115 M HA -0.091 4.413 4.480 0.039 0.000 0.262 115 M C 1.893 178.186 176.300 -0.012 0.000 1.168 115 M CA 2.715 58.022 55.300 0.012 0.000 1.194 115 M CB 1.520 34.119 32.600 -0.001 0.000 1.311 115 M HN -0.080 8.215 8.290 0.008 0.000 0.489 116 E N -1.236 118.952 120.200 -0.021 0.000 2.409 116 E HA -0.258 4.064 4.350 -0.047 0.000 0.198 116 E C 2.574 179.165 176.600 -0.016 0.000 1.024 116 E CA 1.993 58.376 56.400 -0.028 0.000 0.861 116 E CB -1.075 28.610 29.700 -0.026 0.000 0.788 116 E HN -0.266 8.085 8.360 -0.015 0.000 0.521 117 L N -2.314 118.907 121.223 -0.003 0.000 2.083 117 L HA -0.197 4.143 4.340 0.000 0.000 0.209 117 L C 0.460 177.334 176.870 0.007 0.000 1.083 117 L CA 1.853 56.695 54.840 0.003 0.000 0.752 117 L CB -0.151 41.914 42.059 0.010 0.000 0.899 117 L HN -0.100 8.065 8.230 -0.000 0.065 0.433 118 A N -2.463 120.365 122.820 0.013 0.000 2.984 118 A HA 0.254 4.582 4.320 0.014 0.000 0.320 118 A C -1.144 176.451 177.584 0.018 0.000 1.142 118 A CA -0.882 51.169 52.037 0.023 0.000 0.772 118 A CB -0.172 18.855 19.000 0.044 0.000 1.195 118 A HN -0.519 7.534 8.150 0.014 0.105 0.459 119 I N 0.714 121.266 120.570 -0.030 0.000 2.130 119 I HA -0.254 3.813 4.170 -0.170 0.000 0.232 119 I C -0.072 175.981 176.117 -0.106 0.000 1.064 119 I CA 1.478 62.710 61.300 -0.114 0.000 1.338 119 I CB 0.662 38.593 38.000 -0.115 0.000 1.084 119 I HN 0.037 8.233 8.210 -0.025 0.000 0.404 120 L N -1.770 119.428 121.223 -0.042 0.000 2.313 120 L HA 0.017 4.378 4.340 0.036 0.000 0.282 120 L C -1.514 175.400 176.870 0.072 0.000 1.092 120 L CA -0.256 54.595 54.840 0.019 0.000 0.831 120 L CB -1.402 40.660 42.059 0.005 0.000 1.159 120 L HN -0.377 7.828 8.230 -0.042 0.000 0.442 121 N N 1.540 120.324 118.700 0.140 0.000 3.179 121 N HA 0.001 4.784 4.740 0.072 0.000 0.250 121 N C 0.527 176.100 175.510 0.105 0.000 1.507 121 N CA -0.227 52.890 53.050 0.112 0.000 0.883 121 N CB 1.772 40.329 38.487 0.117 0.000 1.435 121 N HN -0.618 7.885 8.380 0.206 0.000 0.532 122 G N -2.164 106.668 108.800 0.053 0.000 2.503 122 G HA2 -0.252 3.713 3.960 0.007 0.000 0.221 122 G HA3 -0.252 3.722 3.960 0.023 0.000 0.221 122 G C 0.818 175.710 174.900 -0.014 0.000 1.131 122 G CA 2.032 47.144 45.100 0.020 0.000 0.756 122 G HN 0.349 8.667 8.290 0.046 0.000 0.572 123 T N 1.004 115.529 114.554 -0.048 0.000 2.881 123 T HA -0.218 4.018 4.350 -0.189 0.000 0.270 123 T C 0.152 174.634 174.700 -0.364 0.000 1.068 123 T CA 2.752 64.715 62.100 -0.230 0.000 1.131 123 T CB 0.230 68.896 68.868 -0.337 0.000 0.871 123 T HN -0.077 8.502 8.240 0.002 -0.338 0.479 124 Y N -2.157 118.143 120.300 0.000 0.000 2.576 124 Y HA 0.161 4.711 4.550 0.000 0.000 0.282 124 Y C 0.819 176.719 175.900 -0.000 0.000 1.139 124 Y CA 1.249 59.349 58.100 0.000 0.000 1.265 124 Y CB 1.692 40.152 38.460 0.000 0.000 1.376 124 Y HN -0.230 7.978 8.280 0.137 0.154 0.511 125 R N -1.624 118.978 120.500 0.170 0.000 1.200 125 R HA -0.557 3.829 4.340 0.076 0.000 0.019 125 R C 1.666 178.013 176.300 0.079 0.000 0.961 125 R CA 2.661 58.815 56.100 0.090 0.000 1.980 125 R CB -1.982 28.349 30.300 0.052 0.000 0.141 125 R HN 0.631 8.926 8.270 0.204 0.097 0.730 126 D N 0.012 120.461 120.400 0.081 0.000 2.312 126 D HA -0.107 4.556 4.640 0.039 0.000 0.211 126 D C 1.067 177.395 176.300 0.047 0.000 0.964 126 D CA 2.672 56.705 54.000 0.055 0.000 0.877 126 D CB -0.372 40.458 40.800 0.051 0.000 0.924 126 D HN 0.206 8.567 8.370 0.094 0.066 0.515 127 A N -1.743 121.116 122.820 0.065 0.000 2.178 127 A HA -0.318 3.994 4.320 -0.014 0.000 0.218 127 A C 0.775 178.348 177.584 -0.018 0.000 1.157 127 A CA 2.092 54.126 52.037 -0.004 0.000 0.689 127 A CB -0.780 18.163 19.000 -0.096 0.000 0.787 127 A HN 0.306 8.486 8.150 0.125 0.044 0.465 128 N N -1.514 117.192 118.700 0.009 0.000 2.309 128 N HA -0.219 4.517 4.740 -0.007 0.000 0.182 128 N C 1.371 176.879 175.510 -0.003 0.000 1.018 128 N CA 2.118 55.169 53.050 0.002 0.000 0.876 128 N CB 0.161 38.657 38.487 0.015 0.000 0.972 128 N HN -0.403 7.817 8.380 0.031 0.179 0.434 129 L N -3.463 117.761 121.223 0.001 0.000 2.492 129 L HA -0.035 4.305 4.340 -0.001 0.000 0.223 129 L C 0.351 177.217 176.870 -0.007 0.000 1.132 129 L CA 0.729 55.568 54.840 -0.001 0.000 0.850 129 L CB 0.411 42.472 42.059 0.004 0.000 0.966 129 L HN -0.498 7.587 8.230 0.007 0.149 0.454 130 K N -0.445 119.947 120.400 -0.014 0.000 2.834 130 K HA 0.130 4.439 4.320 -0.018 0.000 0.259 130 K C -1.798 174.778 176.600 -0.038 0.000 1.158 130 K CA -0.115 56.159 56.287 -0.021 0.000 1.068 130 K CB 1.229 33.720 32.500 -0.015 0.000 1.324 130 K HN -0.715 7.345 8.250 -0.016 0.181 0.552 131 S N 5.253 120.929 115.700 -0.041 0.000 2.565 131 S HA 0.363 4.782 4.470 -0.085 0.000 0.290 131 S C -0.883 173.688 174.600 -0.048 0.000 1.150 131 S CA -2.815 55.349 58.200 -0.060 0.000 1.058 131 S CB 0.250 63.416 63.200 -0.057 0.000 1.032 131 S HN 0.180 8.471 8.310 -0.031 0.000 0.510 132 P HA -0.103 4.299 4.420 -0.032 0.000 0.217 132 P C -0.535 176.747 177.300 -0.030 0.000 1.150 132 P CA 1.435 64.511 63.100 -0.040 0.000 0.832 132 P CB 0.379 32.050 31.700 -0.048 0.000 0.787 133 A N -1.872 120.927 122.820 -0.035 0.000 3.245 133 A HA 0.160 4.469 4.320 -0.019 0.000 0.282 133 A C -0.422 177.149 177.584 -0.022 0.000 1.417 133 A CA -0.532 51.489 52.037 -0.025 0.000 1.149 133 A CB -1.649 17.335 19.000 -0.027 0.000 1.155 133 A HN 0.134 8.256 8.150 -0.046 0.000 0.602 134 L N 0.792 122.005 121.223 -0.017 0.000 2.004 134 L HA -0.076 4.254 4.340 -0.016 0.000 0.205 134 L C 0.811 177.676 176.870 -0.009 0.000 1.089 134 L CA 1.366 56.198 54.840 -0.014 0.000 0.756 134 L CB 0.159 42.211 42.059 -0.012 0.000 0.900 134 L HN 0.365 8.517 8.230 -0.016 0.068 0.440 135 H N 0.000 119.068 119.070 -0.004 0.000 2.539 135 H HA 0.000 4.524 4.556 -0.054 0.000 0.296 135 H CA 0.000 nan 56.048 nan 0.000 1.023 135 H CB 0.000 nan 29.762 nan 0.000 1.292 135 H HN 0.000 nan 8.280 nan 0.000 0.496