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 2kp2_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPLGSPLIGE IGPETYSDYM SAGIPLAYIF AETAEERKEL SDKLKPIAEA DATA SEQUENCE QRGVINFGTI DAKAFGAHAG NLNLKTDKFP AFAIQEVAKN QKFPFDQEKE DATA SEQUENCE ITFEAIKAFV DDFVAGKIEP SIKSEPIPEK QEG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.952 3.960 -0.014 0.000 0.244 1 G C 0.000 174.890 174.900 -0.016 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 2 P HA 0.162 4.568 4.420 -0.025 0.000 0.258 2 P C -1.200 176.078 177.300 -0.037 0.000 1.416 2 P CA -0.235 62.848 63.100 -0.029 0.000 0.927 2 P CB 0.329 32.010 31.700 -0.033 0.000 1.444 3 L N -0.424 120.781 121.223 -0.031 0.000 2.399 3 L HA 0.092 4.405 4.340 -0.046 0.000 0.266 3 L C 1.181 178.036 176.870 -0.026 0.000 1.114 3 L CA 0.012 54.832 54.840 -0.033 0.000 0.804 3 L CB 0.345 42.388 42.059 -0.026 0.000 1.146 3 L HN -0.695 7.418 8.230 -0.024 0.102 0.451 4 G N 1.550 110.334 108.800 -0.026 0.000 2.545 4 G HA2 -0.357 3.600 3.960 -0.004 0.000 0.279 4 G HA3 -0.357 3.600 3.960 -0.005 0.000 0.279 4 G C -0.420 174.474 174.900 -0.010 0.000 1.131 4 G CA -0.382 44.712 45.100 -0.011 0.000 1.100 4 G HN 0.464 8.734 8.290 -0.035 0.000 0.525 5 S N 2.200 117.885 115.700 -0.026 0.000 2.579 5 S HA 0.061 4.512 4.470 -0.032 0.000 0.275 5 S C -1.213 173.412 174.600 0.042 0.000 1.345 5 S CA -1.015 57.169 58.200 -0.027 0.000 1.031 5 S CB 0.304 63.431 63.200 -0.121 0.000 0.892 5 S HN -0.151 8.133 8.310 -0.043 0.000 0.529 6 P HA 0.017 4.479 4.420 0.070 0.000 0.265 6 P C -0.666 176.745 177.300 0.184 0.000 1.222 6 P CA -0.292 62.863 63.100 0.091 0.000 0.767 6 P CB 0.486 32.230 31.700 0.073 0.000 0.801 7 L N 3.957 125.278 121.223 0.163 0.000 2.313 7 L HA -0.059 4.539 4.340 0.430 0.000 0.214 7 L C -0.694 176.235 176.870 0.098 0.000 1.119 7 L CA 1.349 56.314 54.840 0.208 0.000 0.809 7 L CB 0.421 42.564 42.059 0.140 0.000 0.933 7 L HN 0.355 8.650 8.230 0.108 0.000 0.449 8 I N -2.604 118.017 120.570 0.085 0.000 2.359 8 I HA 0.760 5.198 4.170 0.071 -0.225 0.284 8 I C -0.139 176.017 176.117 0.066 0.000 1.018 8 I CA -1.031 60.309 61.300 0.067 0.000 1.173 8 I CB 0.684 38.703 38.000 0.031 0.000 1.326 8 I HN -0.698 7.547 8.210 0.082 0.014 0.462 9 G N 6.669 115.507 108.800 0.064 0.000 2.635 9 G HA2 0.261 4.252 3.960 0.050 0.000 0.194 9 G HA3 0.261 4.279 3.960 0.097 0.000 0.194 9 G C -2.728 172.200 174.900 0.046 0.000 1.198 9 G CA 0.159 45.299 45.100 0.068 0.000 0.972 9 G HN 0.552 8.858 8.290 0.027 0.000 0.520 10 E N 0.222 120.456 120.200 0.056 0.000 2.179 10 E HA 0.663 5.249 4.350 -0.013 -0.244 0.275 10 E C -0.503 176.119 176.600 0.038 0.000 0.945 10 E CA -1.708 54.704 56.400 0.020 0.000 0.792 10 E CB 2.793 32.502 29.700 0.014 0.000 1.125 10 E HN 0.061 8.464 8.360 0.071 0.000 0.397 11 I N 3.515 124.061 120.570 -0.039 0.000 2.371 11 I HA 0.534 4.788 4.170 0.140 0.000 0.290 11 I C -0.295 175.718 176.117 -0.173 0.000 1.028 11 I CA -0.294 60.977 61.300 -0.047 0.000 1.345 11 I CB 0.406 38.280 38.000 -0.210 0.000 1.407 11 I HN 0.541 8.577 8.210 -0.096 0.117 0.501 12 G N 3.972 112.685 108.800 -0.145 0.000 2.788 12 G HA2 0.531 4.136 3.960 -0.591 0.000 0.293 12 G HA3 0.531 4.399 3.960 -0.152 0.000 0.293 12 G C -2.551 172.269 174.900 -0.132 0.000 1.392 12 G CA -0.569 44.368 45.100 -0.273 0.000 0.810 12 G HN 0.588 8.859 8.290 -0.031 0.000 0.508 13 P HA -0.113 4.451 4.420 0.240 0.000 0.225 13 P C -0.294 177.120 177.300 0.191 0.000 1.148 13 P CA 1.795 64.975 63.100 0.133 0.000 0.779 13 P CB 0.492 32.243 31.700 0.084 0.000 0.780 14 E N -3.845 116.382 120.200 0.044 0.000 2.127 14 E HA -0.042 4.271 4.350 -0.061 0.000 0.191 14 E C 1.043 177.549 176.600 -0.156 0.000 0.964 14 E CA 1.802 58.170 56.400 -0.054 0.000 0.832 14 E CB 0.396 30.064 29.700 -0.054 0.000 0.790 14 E HN 0.196 8.511 8.360 0.015 0.053 0.465 15 T N -2.716 111.750 114.554 -0.147 0.000 3.035 15 T HA -0.024 4.057 4.350 -0.449 0.000 0.259 15 T C 1.594 176.018 174.700 -0.460 0.000 1.078 15 T CA 2.654 64.533 62.100 -0.368 0.000 1.132 15 T CB 0.752 69.449 68.868 -0.285 0.000 0.900 15 T HN -0.725 7.387 8.240 -0.057 0.094 0.480 16 Y N 1.018 121.191 120.300 -0.211 0.000 2.224 16 Y HA -0.362 4.261 4.550 0.122 0.000 0.289 16 Y C 1.437 177.310 175.900 -0.045 0.000 1.146 16 Y CA 2.358 60.431 58.100 -0.045 0.000 1.182 16 Y CB -1.138 37.320 38.460 -0.003 0.000 0.983 16 Y HN 0.091 8.477 8.280 0.178 0.000 0.524 17 S N -0.637 114.578 115.700 -0.809 0.000 2.423 17 S HA -0.349 3.769 4.470 -0.587 0.000 0.231 17 S C 1.633 176.036 174.600 -0.328 0.000 1.014 17 S CA 3.599 61.418 58.200 -0.634 0.000 0.965 17 S CB -0.847 61.962 63.200 -0.651 0.000 0.785 17 S HN -0.009 7.723 8.310 -0.948 0.010 0.495 18 D N 1.829 122.005 120.400 -0.373 0.000 2.194 18 D HA -0.156 4.354 4.640 -0.216 0.000 0.204 18 D C 1.844 178.021 176.300 -0.204 0.000 0.964 18 D CA 2.706 56.517 54.000 -0.316 0.000 0.846 18 D CB 0.052 40.603 40.800 -0.415 0.000 0.962 18 D HN -0.416 7.501 8.370 -0.468 0.172 0.490 19 Y N -2.594 117.660 120.300 -0.077 0.000 2.373 19 Y HA -0.156 4.486 4.550 -0.038 -0.115 0.293 19 Y C 2.070 177.955 175.900 -0.025 0.000 1.129 19 Y CA 1.424 59.492 58.100 -0.052 0.000 1.226 19 Y CB -0.514 37.894 38.460 -0.088 0.000 1.000 19 Y HN -0.546 7.422 8.280 -0.365 0.093 0.549 20 M N -2.645 117.015 119.600 0.100 0.000 2.419 20 M HA -0.110 4.441 4.480 0.118 0.000 0.264 20 M C 0.977 177.295 176.300 0.030 0.000 1.082 20 M CA 0.346 55.691 55.300 0.076 0.000 1.119 20 M CB -0.089 32.543 32.600 0.055 0.000 1.398 20 M HN -0.541 7.655 8.290 0.032 0.113 0.453 21 S N -1.738 113.957 115.700 -0.009 0.000 2.535 21 S HA 0.009 4.476 4.470 -0.006 0.000 0.214 21 S C 0.715 175.320 174.600 0.009 0.000 0.980 21 S CA 0.357 58.547 58.200 -0.016 0.000 0.907 21 S CB -0.110 63.056 63.200 -0.057 0.000 0.790 21 S HN -0.453 7.677 8.310 -0.039 0.156 0.510 22 A N 0.408 123.251 122.820 0.039 0.000 1.968 22 A HA -0.104 4.238 4.320 0.037 0.000 0.217 22 A C 0.438 178.056 177.584 0.057 0.000 1.169 22 A CA 1.294 53.365 52.037 0.056 0.000 0.638 22 A CB 0.292 19.355 19.000 0.103 0.000 0.812 22 A HN -0.389 7.606 8.150 0.055 0.188 0.446 23 G N -3.303 105.536 108.800 0.066 0.000 2.213 23 G HA2 -0.371 3.626 3.960 0.062 0.000 0.236 23 G HA3 -0.371 3.620 3.960 0.052 0.000 0.236 23 G C -0.498 174.450 174.900 0.081 0.000 0.991 23 G CA 0.080 45.219 45.100 0.064 0.000 0.629 23 G HN -0.240 8.094 8.290 0.073 0.000 0.517 24 I N -3.627 116.998 120.570 0.092 0.000 2.566 24 I HA 0.442 4.676 4.170 0.106 0.000 0.303 24 I C -2.794 173.401 176.117 0.130 0.000 0.983 24 I CA -3.621 57.743 61.300 0.108 0.000 1.235 24 I CB 0.391 38.452 38.000 0.101 0.000 1.386 24 I HN -0.703 7.467 8.210 0.091 0.095 0.494 25 P HA -0.065 4.635 4.420 0.181 -0.171 0.267 25 P C -1.747 175.598 177.300 0.074 0.000 1.200 25 P CA -0.262 62.953 63.100 0.192 0.000 0.772 25 P CB 0.707 32.647 31.700 0.399 0.000 0.855 26 L N 2.360 123.585 121.223 0.004 0.000 2.313 26 L HA 0.436 4.762 4.340 -0.236 -0.128 0.283 26 L C -2.154 174.556 176.870 -0.267 0.000 1.013 26 L CA -1.813 52.926 54.840 -0.168 0.000 0.816 26 L CB 3.551 45.524 42.059 -0.144 0.000 1.236 26 L HN 0.891 9.049 8.230 0.059 0.107 0.419 27 A N 6.059 128.574 122.820 -0.507 0.000 2.294 27 A HA 0.339 4.426 4.320 -0.574 -0.111 0.316 27 A C -1.694 175.555 177.584 -0.558 0.000 1.359 27 A CA -2.029 49.603 52.037 -0.675 0.000 0.956 27 A CB 0.930 19.211 19.000 -1.198 0.000 1.155 27 A HN 1.155 8.854 8.150 -0.565 0.113 0.544 28 Y N 4.908 124.969 120.300 -0.399 0.000 2.425 28 Y HA 0.174 4.678 4.550 -0.274 -0.119 0.347 28 Y C -1.008 174.859 175.900 -0.056 0.000 0.976 28 Y CA -0.260 57.712 58.100 -0.215 0.000 1.190 28 Y CB 0.794 39.264 38.460 0.018 0.000 1.136 28 Y HN 0.895 8.978 8.280 -0.150 0.107 0.517 29 I N 4.898 125.513 120.570 0.075 0.000 2.313 29 I HA 0.077 4.514 4.170 0.445 0.000 0.286 29 I C -0.963 175.230 176.117 0.126 0.000 1.091 29 I CA -0.672 60.770 61.300 0.237 0.000 1.216 29 I CB -0.565 37.558 38.000 0.204 0.000 1.434 29 I HN 0.900 9.051 8.210 -0.097 0.000 0.487 30 F N 8.314 128.356 119.950 0.153 0.000 2.467 30 F HA 0.415 5.254 4.527 0.126 -0.236 0.362 30 F C -0.423 175.446 175.800 0.115 0.000 1.090 30 F CA -0.195 57.880 58.000 0.125 0.000 1.202 30 F CB 0.970 40.031 39.000 0.102 0.000 1.113 30 F HN 0.268 8.950 8.300 0.637 0.000 0.541 31 A N 4.934 127.890 122.820 0.227 0.000 2.414 31 A HA 0.405 4.849 4.320 0.205 0.000 0.286 31 A C -0.883 176.788 177.584 0.145 0.000 1.073 31 A CA -0.339 51.805 52.037 0.178 0.000 0.727 31 A CB 1.673 20.751 19.000 0.130 0.000 1.215 31 A HN 0.647 8.896 8.150 0.164 0.000 0.430 32 E N 3.836 124.117 120.200 0.134 0.000 2.502 32 E HA -0.135 4.266 4.350 0.085 0.000 0.194 32 E C -0.968 175.681 176.600 0.081 0.000 1.062 32 E CA 1.297 57.749 56.400 0.087 0.000 0.867 32 E CB 0.223 29.949 29.700 0.043 0.000 0.888 32 E HN 0.309 8.758 8.360 0.148 0.000 0.510 33 T N -4.961 109.658 114.554 0.109 0.000 2.743 33 T HA 0.017 4.429 4.350 0.102 0.000 0.293 33 T C -0.825 173.922 174.700 0.079 0.000 0.945 33 T CA -0.906 61.259 62.100 0.109 0.000 1.030 33 T CB 0.136 69.093 68.868 0.148 0.000 0.912 33 T HN -0.655 7.569 8.240 0.126 0.091 0.483 34 A N 5.449 128.308 122.820 0.064 0.000 2.095 34 A HA -0.015 4.334 4.320 0.049 0.000 0.212 34 A C 1.146 178.757 177.584 0.044 0.000 1.162 34 A CA 1.122 53.188 52.037 0.049 0.000 0.753 34 A CB 0.011 19.035 19.000 0.039 0.000 0.840 34 A HN 0.530 8.719 8.150 0.064 0.000 0.468 35 E N -1.457 118.772 120.200 0.049 0.000 2.035 35 E HA -0.125 4.245 4.350 0.033 0.000 0.191 35 E C 1.742 178.365 176.600 0.038 0.000 0.966 35 E CA 1.889 58.313 56.400 0.040 0.000 0.823 35 E CB -0.130 29.595 29.700 0.042 0.000 0.791 35 E HN 0.144 8.497 8.360 0.060 0.043 0.459 36 E N -0.392 119.835 120.200 0.045 0.000 2.516 36 E HA -0.151 4.214 4.350 0.026 0.000 0.199 36 E C 1.482 178.105 176.600 0.038 0.000 1.069 36 E CA 1.406 57.827 56.400 0.036 0.000 0.876 36 E CB -0.833 28.887 29.700 0.034 0.000 0.843 36 E HN 0.187 8.581 8.360 0.057 0.000 0.530 37 R N 0.940 121.467 120.500 0.046 0.000 2.103 37 R HA -0.355 4.017 4.340 0.053 0.000 0.242 37 R C 1.823 178.142 176.300 0.031 0.000 1.142 37 R CA 3.979 60.106 56.100 0.045 0.000 0.960 37 R CB -0.318 30.009 30.300 0.046 0.000 0.858 37 R HN 0.262 8.533 8.270 0.049 0.028 0.439 38 K N -1.853 118.562 120.400 0.027 0.000 2.026 38 K HA -0.334 3.997 4.320 0.020 0.000 0.208 38 K C 2.618 179.227 176.600 0.015 0.000 1.048 38 K CA 3.353 59.652 56.287 0.020 0.000 0.929 38 K CB -0.393 32.117 32.500 0.018 0.000 0.713 38 K HN -0.684 7.572 8.250 0.029 0.011 0.439 39 E N -1.120 119.089 120.200 0.015 0.000 2.077 39 E HA -0.300 4.057 4.350 0.011 0.000 0.193 39 E C 2.369 178.973 176.600 0.006 0.000 0.989 39 E CA 2.392 58.798 56.400 0.011 0.000 0.800 39 E CB -0.497 29.208 29.700 0.008 0.000 0.746 39 E HN -0.362 7.935 8.360 0.017 0.074 0.452 40 L N -0.031 121.195 121.223 0.005 0.000 1.990 40 L HA -0.292 4.032 4.340 -0.026 0.000 0.213 40 L C 2.354 179.211 176.870 -0.021 0.000 1.072 40 L CA 3.375 58.210 54.840 -0.009 0.000 0.755 40 L CB -0.594 41.474 42.059 0.015 0.000 0.889 40 L HN 0.616 8.741 8.230 0.014 0.113 0.432 41 S N -2.358 113.342 115.700 0.000 0.000 2.489 41 S HA -0.234 4.238 4.470 0.002 0.000 0.228 41 S C 1.773 176.365 174.600 -0.013 0.000 0.995 41 S CA 3.725 61.926 58.200 0.001 0.000 0.934 41 S CB -0.320 62.892 63.200 0.019 0.000 0.771 41 S HN 0.038 8.354 8.310 0.011 0.000 0.522 42 D N 0.909 121.309 120.400 -0.001 0.000 2.183 42 D HA -0.159 4.484 4.640 0.005 0.000 0.203 42 D C 1.334 177.655 176.300 0.036 0.000 0.969 42 D CA 2.687 56.694 54.000 0.012 0.000 0.842 42 D CB 0.230 41.041 40.800 0.019 0.000 0.957 42 D HN -0.488 7.706 8.370 0.003 0.178 0.484 43 K N -2.465 117.957 120.400 0.036 0.000 2.228 43 K HA -0.054 4.480 4.320 0.355 0.000 0.202 43 K C 2.100 178.612 176.600 -0.147 0.000 1.051 43 K CA 1.094 57.448 56.287 0.112 0.000 0.960 43 K CB -0.125 32.439 32.500 0.106 0.000 0.743 43 K HN -0.469 7.787 8.250 0.010 0.000 0.458 44 L N -1.602 119.520 121.223 -0.169 0.000 2.217 44 L HA -0.273 3.829 4.340 -0.396 0.000 0.211 44 L C 1.829 178.497 176.870 -0.337 0.000 1.107 44 L CA 2.715 57.391 54.840 -0.274 0.000 0.783 44 L CB -0.804 41.193 42.059 -0.104 0.000 0.919 44 L HN -0.487 7.570 8.230 -0.097 0.115 0.442 45 K N -0.797 119.493 120.400 -0.183 0.000 2.002 45 K HA -0.213 4.004 4.320 -0.171 0.000 0.209 45 K C -0.644 175.844 176.600 -0.187 0.000 1.048 45 K CA 5.180 61.376 56.287 -0.152 0.000 0.930 45 K CB -2.341 30.125 32.500 -0.056 0.000 0.714 45 K HN -0.459 7.571 8.250 -0.108 0.156 0.438 46 P HA -0.116 4.279 4.420 -0.042 0.000 0.216 46 P C 1.348 178.481 177.300 -0.278 0.000 1.153 46 P CA 2.663 65.712 63.100 -0.085 0.000 0.844 46 P CB -0.257 31.577 31.700 0.223 0.000 0.787 47 I N -5.633 114.591 120.570 -0.576 0.000 2.567 47 I HA -0.220 3.651 4.170 -0.497 0.000 0.257 47 I C 0.580 176.383 176.117 -0.523 0.000 1.184 47 I CA 2.530 63.460 61.300 -0.618 0.000 1.451 47 I CB -0.826 36.705 38.000 -0.781 0.000 1.089 47 I HN -0.613 7.200 8.210 -0.661 0.000 0.441 48 A N -1.736 120.689 122.820 -0.658 0.000 2.115 48 A HA 0.080 3.953 4.320 -0.746 0.000 0.211 48 A C 1.788 179.161 177.584 -0.352 0.000 1.169 48 A CA 1.126 52.697 52.037 -0.777 0.000 0.787 48 A CB 0.106 18.303 19.000 -1.338 0.000 0.858 48 A HN -0.295 7.356 8.150 -0.598 0.140 0.474 49 E N 0.667 120.716 120.200 -0.252 0.000 2.204 49 E HA -0.260 4.028 4.350 -0.105 0.000 0.194 49 E C 1.765 178.309 176.600 -0.094 0.000 0.989 49 E CA 2.455 58.777 56.400 -0.131 0.000 0.824 49 E CB -0.138 29.506 29.700 -0.094 0.000 0.756 49 E HN 0.012 8.100 8.360 -0.277 0.106 0.477 50 A N -1.978 120.771 122.820 -0.118 0.000 2.167 50 A HA -0.067 4.226 4.320 -0.045 0.000 0.214 50 A C -0.074 177.483 177.584 -0.046 0.000 1.151 50 A CA 1.615 53.609 52.037 -0.071 0.000 0.735 50 A CB -0.024 18.926 19.000 -0.083 0.000 0.802 50 A HN -0.488 7.411 8.150 -0.181 0.142 0.467 51 Q N -4.758 115.010 119.800 -0.054 0.000 2.063 51 Q HA 0.290 4.642 4.340 0.020 0.000 0.258 51 Q C -0.453 175.566 176.000 0.031 0.000 0.855 51 Q CA -1.199 54.609 55.803 0.008 0.000 1.057 51 Q CB 0.059 28.829 28.738 0.053 0.000 1.267 51 Q HN -0.353 7.636 8.270 -0.104 0.219 0.419 52 R N 0.063 120.562 120.500 -0.002 0.000 2.316 52 R HA -0.055 4.319 4.340 0.019 -0.022 0.202 52 R C 0.082 176.407 176.300 0.041 0.000 1.029 52 R CA 1.914 58.022 56.100 0.012 0.000 1.018 52 R CB -0.202 30.091 30.300 -0.012 0.000 0.888 52 R HN -0.828 7.430 8.270 -0.020 0.000 0.471 53 G N -2.351 106.474 108.800 0.042 0.000 3.228 53 G HA2 0.127 4.118 3.960 0.052 0.000 0.245 53 G HA3 0.127 4.107 3.960 0.035 0.000 0.245 53 G C -0.985 173.951 174.900 0.059 0.000 1.051 53 G CA -0.299 44.829 45.100 0.047 0.000 0.809 53 G HN -0.154 8.086 8.290 0.034 0.069 0.531 54 V N 0.275 120.234 119.914 0.076 0.000 3.371 54 V HA 0.235 4.400 4.120 0.074 0.000 0.246 54 V C -1.080 175.096 176.094 0.136 0.000 1.303 54 V CA -0.218 62.135 62.300 0.088 0.000 1.156 54 V CB 2.624 34.486 31.823 0.066 0.000 0.929 54 V HN -0.504 7.555 8.190 0.080 0.179 0.459 55 I N -0.424 120.252 120.570 0.177 0.000 2.569 55 I HA 0.157 4.590 4.170 0.178 -0.157 0.296 55 I C -1.722 174.503 176.117 0.180 0.000 1.028 55 I CA -1.780 59.653 61.300 0.222 0.000 1.082 55 I CB 3.331 41.559 38.000 0.380 0.000 1.264 55 I HN -0.033 8.171 8.210 0.167 0.106 0.429 56 N N 4.509 123.218 118.700 0.015 0.000 2.408 56 N HA 0.114 4.802 4.740 -0.087 0.000 0.257 56 N C -1.533 173.785 175.510 -0.320 0.000 1.064 56 N CA -0.026 52.908 53.050 -0.194 0.000 0.952 56 N CB 0.896 39.134 38.487 -0.414 0.000 1.093 56 N HN 0.632 9.007 8.380 -0.007 0.000 0.490 57 F N 5.662 125.416 119.950 -0.327 0.000 2.313 57 F HA 0.215 4.755 4.527 -0.203 -0.135 0.369 57 F C -1.054 174.548 175.800 -0.330 0.000 1.109 57 F CA -0.809 57.044 58.000 -0.244 0.000 1.132 57 F CB 1.394 40.329 39.000 -0.109 0.000 1.291 57 F HN 0.579 8.891 8.300 0.020 0.000 0.496 58 G N 3.933 112.494 108.800 -0.398 0.000 2.544 58 G HA2 0.721 4.794 3.960 -0.193 0.000 0.313 58 G HA3 0.721 4.368 3.960 -0.521 0.000 0.313 58 G C -2.386 172.381 174.900 -0.222 0.000 1.316 58 G CA -1.109 43.789 45.100 -0.337 0.000 0.944 58 G HN 0.549 8.505 8.290 -0.556 0.000 0.489 59 T N 4.015 118.508 114.554 -0.102 0.000 2.771 59 T HA 0.409 4.861 4.350 -0.063 -0.139 0.291 59 T C -1.005 173.621 174.700 -0.123 0.000 0.954 59 T CA -1.459 60.599 62.100 -0.070 0.000 1.045 59 T CB 1.064 69.933 68.868 0.001 0.000 0.917 59 T HN 0.911 9.003 8.240 -0.062 0.110 0.484 60 I N 4.380 124.832 120.570 -0.197 0.000 2.569 60 I HA 0.415 4.488 4.170 -0.162 0.000 0.296 60 I C -2.310 173.723 176.117 -0.139 0.000 1.028 60 I CA -2.413 58.732 61.300 -0.258 0.000 1.082 60 I CB 4.340 42.006 38.000 -0.556 0.000 1.264 60 I HN 0.903 8.870 8.210 -0.194 0.126 0.429 61 D N 7.543 127.950 120.400 0.012 0.000 2.383 61 D HA -0.044 4.777 4.640 0.078 -0.134 0.252 61 D C 0.131 176.525 176.300 0.157 0.000 1.166 61 D CA 0.867 54.925 54.000 0.097 0.000 0.879 61 D CB 0.742 41.624 40.800 0.136 0.000 1.164 61 D HN 0.403 8.806 8.370 0.054 0.000 0.462 62 A N 5.752 128.690 122.820 0.196 0.000 2.307 62 A HA 0.092 4.771 4.320 0.506 -0.056 0.218 62 A C 0.536 178.224 177.584 0.174 0.000 1.228 62 A CA 0.871 53.097 52.037 0.315 0.000 0.857 62 A CB 0.139 19.347 19.000 0.347 0.000 0.897 62 A HN 0.672 8.796 8.150 0.154 0.117 0.495 63 K N 0.046 120.505 120.400 0.100 0.000 2.287 63 K HA 0.030 4.370 4.320 0.032 0.000 0.199 63 K C 0.787 177.373 176.600 -0.024 0.000 1.061 63 K CA 1.639 57.945 56.287 0.033 0.000 0.976 63 K CB 1.059 33.568 32.500 0.015 0.000 0.898 63 K HN 0.117 8.648 8.250 0.098 -0.222 0.492 64 A N -1.225 121.552 122.820 -0.071 0.000 1.924 64 A HA 0.038 4.203 4.320 -0.259 0.000 0.211 64 A C 0.831 178.154 177.584 -0.436 0.000 1.198 64 A CA 2.119 53.977 52.037 -0.298 0.000 0.657 64 A CB 1.099 19.854 19.000 -0.407 0.000 0.852 64 A HN 0.280 8.871 8.150 -0.010 -0.448 0.454 65 F N -2.404 117.568 119.950 0.037 0.000 2.791 65 F HA 0.212 4.790 4.527 0.085 0.000 0.308 65 F C 0.979 176.939 175.800 0.267 0.000 1.138 65 F CA -1.374 56.650 58.000 0.040 0.000 1.294 65 F CB 0.661 39.528 39.000 -0.221 0.000 0.975 65 F HN -0.449 7.936 8.300 0.143 0.000 0.512 66 G N 0.866 109.893 108.800 0.377 0.000 2.484 66 G HA2 -0.292 4.156 3.960 0.813 0.000 0.218 66 G HA3 -0.292 4.029 3.960 0.270 -0.199 0.218 66 G C 0.833 175.872 174.900 0.232 0.000 1.130 66 G CA 1.033 46.385 45.100 0.420 0.000 0.784 66 G HN 0.284 8.636 8.290 0.212 0.065 0.543 67 A N 1.712 124.663 122.820 0.217 0.000 2.032 67 A HA -0.293 4.028 4.320 0.001 0.000 0.221 67 A C 1.518 179.130 177.584 0.046 0.000 1.165 67 A CA 2.481 54.571 52.037 0.088 0.000 0.645 67 A CB -0.823 18.224 19.000 0.078 0.000 0.807 67 A HN 0.016 8.282 8.150 0.241 0.029 0.453 68 H N -2.695 116.423 119.070 0.081 0.000 2.489 68 H HA -0.292 4.249 4.556 -0.025 0.000 0.293 68 H C 1.833 176.988 175.328 -0.287 0.000 1.066 68 H CA 2.418 58.492 56.048 0.042 0.000 1.305 68 H CB 0.113 30.037 29.762 0.270 0.000 1.386 68 H HN -0.524 8.107 8.280 0.656 0.043 0.551 69 A N -1.752 120.620 122.820 -0.747 0.000 1.933 69 A HA -0.223 3.200 4.320 -1.494 0.000 0.218 69 A C 0.852 178.116 177.584 -0.533 0.000 1.175 69 A CA 2.495 53.797 52.037 -1.226 0.000 0.628 69 A CB -0.393 17.764 19.000 -1.404 0.000 0.814 69 A HN 0.187 7.851 8.150 -0.535 0.165 0.444 70 G N -5.896 102.695 108.800 -0.348 0.000 3.277 70 G HA2 0.093 3.953 3.960 -0.240 0.000 0.243 70 G HA3 0.093 4.237 3.960 -0.187 -0.296 0.243 70 G C 0.085 174.875 174.900 -0.184 0.000 1.107 70 G CA -0.670 44.293 45.100 -0.228 0.000 0.771 70 G HN -0.582 7.495 8.290 -0.334 0.013 0.544 71 N N 0.012 118.594 118.700 -0.196 0.000 2.459 71 N HA -0.151 4.500 4.740 -0.149 0.000 0.181 71 N C 0.822 176.235 175.510 -0.162 0.000 1.046 71 N CA 2.082 55.028 53.050 -0.173 0.000 0.904 71 N CB 0.506 38.865 38.487 -0.213 0.000 0.964 71 N HN -0.525 7.541 8.380 -0.219 0.183 0.444 72 L N -8.263 112.844 121.223 -0.194 0.000 2.388 72 L HA 0.170 4.420 4.340 -0.151 0.000 0.209 72 L C -0.763 176.006 176.870 -0.168 0.000 1.061 72 L CA 1.031 55.761 54.840 -0.183 0.000 0.834 72 L CB 1.080 43.003 42.059 -0.226 0.000 1.029 72 L HN -0.774 7.273 8.230 -0.232 0.043 0.473 73 N N -4.452 114.140 118.700 -0.180 0.000 2.493 73 N HA -0.070 4.597 4.740 -0.122 0.000 0.313 73 N C -0.424 175.004 175.510 -0.138 0.000 0.648 73 N CA 0.291 53.255 53.050 -0.143 0.000 0.686 73 N CB 2.349 40.755 38.487 -0.134 0.000 2.364 73 N HN -0.473 7.703 8.380 -0.215 0.075 1.326 74 L N 1.879 122.998 121.223 -0.173 0.000 2.473 74 L HA -0.016 4.259 4.340 -0.107 0.000 0.268 74 L C 0.465 177.253 176.870 -0.138 0.000 1.215 74 L CA 0.188 54.938 54.840 -0.150 0.000 0.823 74 L CB -0.302 41.649 42.059 -0.179 0.000 1.099 74 L HN 0.066 8.163 8.230 -0.222 0.000 0.483 75 K N -0.540 119.799 120.400 -0.101 0.000 2.487 75 K HA -0.123 4.144 4.320 -0.088 0.000 0.192 75 K C -0.491 176.055 176.600 -0.091 0.000 1.027 75 K CA 1.199 57.435 56.287 -0.086 0.000 1.054 75 K CB -0.462 32.001 32.500 -0.060 0.000 0.824 75 K HN 0.610 8.810 8.250 -0.084 0.000 0.510 76 T N -5.928 108.558 114.554 -0.113 0.000 5.060 76 T HA -0.283 4.093 4.350 -0.121 -0.098 0.309 76 T C -0.301 174.354 174.700 -0.074 0.000 1.248 76 T CA 1.544 63.581 62.100 -0.105 0.000 2.322 76 T CB -1.328 67.478 68.868 -0.103 0.000 1.982 76 T HN -0.605 7.547 8.240 -0.133 0.009 0.955 77 D N -4.225 116.133 120.400 -0.070 0.000 2.354 77 D HA -0.007 4.588 4.640 -0.075 0.000 0.209 77 D C -0.680 175.560 176.300 -0.099 0.000 1.015 77 D CA 0.147 54.103 54.000 -0.073 0.000 0.867 77 D CB 0.133 40.899 40.800 -0.056 0.000 0.933 77 D HN 0.106 8.385 8.370 -0.066 0.052 0.520 78 K N -1.446 118.905 120.400 -0.082 0.000 2.208 78 K HA 0.283 4.465 4.320 -0.230 0.000 0.240 78 K C -0.615 175.912 176.600 -0.122 0.000 1.088 78 K CA -1.349 54.871 56.287 -0.112 0.000 0.902 78 K CB 2.630 35.151 32.500 0.035 0.000 1.355 78 K HN -0.947 7.378 8.250 -0.054 -0.107 0.526 79 F N 0.013 119.990 119.950 0.045 0.000 2.527 79 F HA -0.070 4.490 4.527 0.056 0.000 0.316 79 F C -1.452 174.399 175.800 0.085 0.000 1.258 79 F CA -0.100 57.936 58.000 0.060 0.000 1.314 79 F CB -0.889 38.146 39.000 0.058 0.000 1.200 79 F HN -0.412 8.021 8.300 0.222 0.000 0.577 80 P HA -0.266 4.377 4.420 0.234 -0.082 0.261 80 P C -1.794 175.653 177.300 0.245 0.000 1.165 80 P CA 0.455 63.697 63.100 0.237 0.000 0.759 80 P CB -0.459 31.359 31.700 0.197 0.000 0.772 81 A N 3.882 126.857 122.820 0.259 0.000 2.256 81 A HA 0.347 4.802 4.320 0.226 0.000 0.317 81 A C -2.010 175.765 177.584 0.318 0.000 1.318 81 A CA -1.841 50.330 52.037 0.222 0.000 0.894 81 A CB 2.038 21.067 19.000 0.050 0.000 1.165 81 A HN 0.183 8.414 8.150 0.307 0.103 0.525 82 F N 8.200 128.217 119.950 0.111 0.000 2.413 82 F HA 0.502 5.262 4.527 0.109 -0.169 0.359 82 F C -2.223 173.618 175.800 0.067 0.000 1.122 82 F CA -2.187 55.843 58.000 0.050 0.000 1.160 82 F CB 1.613 40.521 39.000 -0.153 0.000 1.146 82 F HN 0.324 8.854 8.300 0.383 0.000 0.514 83 A N 9.231 131.861 122.820 -0.317 0.000 2.319 83 A HA 0.655 4.827 4.320 -0.246 0.000 0.310 83 A C -2.168 175.169 177.584 -0.412 0.000 1.152 83 A CA -2.128 49.739 52.037 -0.285 0.000 0.783 83 A CB 2.161 21.103 19.000 -0.096 0.000 1.184 83 A HN 1.312 9.300 8.150 -0.091 0.107 0.474 84 I N 5.753 126.073 120.570 -0.417 0.000 2.301 84 I HA 0.238 4.307 4.170 -0.428 -0.156 0.292 84 I C -1.143 174.887 176.117 -0.144 0.000 1.046 84 I CA -0.573 60.496 61.300 -0.386 0.000 1.282 84 I CB 0.490 38.135 38.000 -0.593 0.000 1.409 84 I HN 0.552 8.476 8.210 -0.279 0.119 0.484 85 Q N 8.771 128.564 119.800 -0.012 0.000 2.256 85 Q HA 0.413 4.902 4.340 -0.009 -0.154 0.254 85 Q C -0.805 175.258 176.000 0.106 0.000 0.916 85 Q CA -1.463 54.379 55.803 0.064 0.000 0.932 85 Q CB 2.744 31.605 28.738 0.204 0.000 1.207 85 Q HN 1.157 9.345 8.270 0.033 0.101 0.426 86 E N 6.109 126.391 120.200 0.136 0.000 2.229 86 E HA 0.179 4.691 4.350 0.270 0.000 0.283 86 E C -0.335 176.361 176.600 0.160 0.000 1.030 86 E CA -0.558 55.974 56.400 0.220 0.000 0.836 86 E CB 1.514 31.397 29.700 0.305 0.000 1.068 86 E HN 1.018 9.308 8.360 0.066 0.110 0.401 87 V N 4.933 124.943 119.914 0.161 0.000 3.647 87 V HA -0.071 4.122 4.120 0.121 0.000 0.279 87 V C -0.101 176.060 176.094 0.112 0.000 1.314 87 V CA 1.440 63.817 62.300 0.129 0.000 1.125 87 V CB -0.068 31.829 31.823 0.123 0.000 0.907 87 V HN 0.818 9.118 8.190 0.182 0.000 0.434 88 A N -0.812 122.086 122.820 0.130 0.000 1.999 88 A HA 0.144 4.515 4.320 0.085 0.000 0.200 88 A C 0.317 177.964 177.584 0.105 0.000 1.363 88 A CA 1.744 53.844 52.037 0.106 0.000 0.844 88 A CB 0.736 19.799 19.000 0.105 0.000 0.954 88 A HN 0.226 8.709 8.150 0.166 -0.233 0.481 89 K N -2.213 118.272 120.400 0.142 0.000 2.361 89 K HA -0.016 4.363 4.320 0.099 0.000 0.194 89 K C 0.323 176.975 176.600 0.087 0.000 1.032 89 K CA -0.094 56.270 56.287 0.129 0.000 1.048 89 K CB 0.818 33.440 32.500 0.203 0.000 0.842 89 K HN -0.496 8.145 8.250 0.185 -0.280 0.526 90 N N -2.757 115.993 118.700 0.084 0.000 2.828 90 N HA -0.475 4.515 4.740 0.058 -0.215 0.248 90 N C -1.618 173.883 175.510 -0.016 0.000 1.044 90 N CA 1.196 54.270 53.050 0.041 0.000 0.851 90 N CB -0.964 37.540 38.487 0.028 0.000 1.136 90 N HN 0.366 8.685 8.380 0.113 0.129 0.572 91 Q N -1.764 118.015 119.800 -0.034 0.000 2.316 91 Q HA -0.088 4.111 4.340 -0.235 0.000 0.215 91 Q C -1.372 174.439 176.000 -0.315 0.000 1.020 91 Q CA 0.096 55.756 55.803 -0.239 0.000 0.970 91 Q CB 1.194 29.687 28.738 -0.408 0.000 1.187 91 Q HN -0.172 8.048 8.270 0.057 0.084 0.546 92 K N 0.038 120.118 120.400 -0.534 0.000 2.640 92 K HA 0.598 4.979 4.320 -0.245 -0.209 0.245 92 K C -1.033 175.262 176.600 -0.508 0.000 0.962 92 K CA -1.104 54.955 56.287 -0.381 0.000 0.896 92 K CB 0.744 33.101 32.500 -0.238 0.000 1.147 92 K HN 0.059 7.906 8.250 -0.673 0.000 0.445 93 F N 3.009 122.920 119.950 -0.064 0.000 2.329 93 F HA 0.451 5.016 4.527 0.064 0.000 0.362 93 F C -1.969 173.912 175.800 0.135 0.000 1.113 93 F CA -2.567 55.440 58.000 0.011 0.000 1.212 93 F CB -0.010 38.940 39.000 -0.083 0.000 1.509 93 F HN 0.884 9.023 8.300 -0.119 0.089 0.546 94 P HA 0.633 5.198 4.420 0.010 -0.139 0.292 94 P C -1.871 175.575 177.300 0.243 0.000 1.300 94 P CA -1.716 61.471 63.100 0.146 0.000 0.900 94 P CB 1.905 33.600 31.700 -0.008 0.000 1.139 95 F N 3.125 122.948 119.950 -0.211 0.000 2.380 95 F HA 0.115 4.404 4.527 -0.397 0.000 0.321 95 F C -1.144 174.599 175.800 -0.095 0.000 1.103 95 F CA -0.897 56.878 58.000 -0.375 0.000 1.067 95 F CB 2.624 41.289 39.000 -0.559 0.000 1.265 95 F HN 0.720 8.933 8.300 0.051 0.118 0.517 96 D N 1.930 122.070 120.400 -0.433 0.000 2.382 96 D HA -0.063 4.514 4.640 -0.104 0.000 0.240 96 D C -0.416 175.931 176.300 0.077 0.000 1.146 96 D CA 1.568 55.453 54.000 -0.192 0.000 0.897 96 D CB 1.101 41.712 40.800 -0.314 0.000 1.197 96 D HN 0.056 7.683 8.370 -1.240 0.000 0.432 97 Q N -2.142 117.707 119.800 0.081 0.000 2.282 97 Q HA -0.038 4.586 4.340 0.219 -0.153 0.206 97 Q C -0.564 175.553 176.000 0.195 0.000 0.878 97 Q CA 0.710 56.607 55.803 0.156 0.000 0.944 97 Q CB 1.041 29.835 28.738 0.094 0.000 1.100 97 Q HN 0.326 8.612 8.270 0.027 0.000 0.509 98 E N -5.340 114.937 120.200 0.130 0.000 2.968 98 E HA 0.160 4.641 4.350 0.219 0.000 0.202 98 E C -0.739 175.904 176.600 0.071 0.000 0.979 98 E CA -0.582 55.897 56.400 0.132 0.000 1.192 98 E CB -0.412 29.343 29.700 0.090 0.000 1.059 98 E HN -0.028 8.275 8.360 0.068 0.098 0.470 99 K N 0.543 120.992 120.400 0.082 0.000 2.758 99 K HA 0.020 4.352 4.320 0.020 0.000 0.247 99 K C -1.115 175.559 176.600 0.123 0.000 1.155 99 K CA 0.024 56.347 56.287 0.059 0.000 1.011 99 K CB 1.690 34.144 32.500 -0.078 0.000 1.633 99 K HN -0.346 7.935 8.250 0.145 0.056 0.438 100 E N -2.282 118.079 120.200 0.269 0.000 3.127 100 E HA 0.018 4.417 4.350 0.082 0.000 0.338 100 E C -2.431 174.269 176.600 0.167 0.000 1.049 100 E CA 0.224 56.725 56.400 0.167 0.000 0.864 100 E CB 1.057 30.818 29.700 0.101 0.000 1.247 100 E HN 0.052 8.728 8.360 0.526 0.000 0.452 101 I N 7.529 128.106 120.570 0.011 0.000 2.306 101 I HA 0.236 4.182 4.170 -0.373 0.000 0.288 101 I C -0.679 175.366 176.117 -0.120 0.000 1.036 101 I CA -0.739 60.455 61.300 -0.178 0.000 1.221 101 I CB -0.413 37.468 38.000 -0.199 0.000 1.385 101 I HN 0.340 8.561 8.210 0.019 0.000 0.472 102 T N 6.091 120.575 114.554 -0.117 0.000 2.718 102 T HA 0.238 4.575 4.350 -0.021 0.000 0.267 102 T C -0.007 174.682 174.700 -0.019 0.000 0.957 102 T CA -2.107 59.975 62.100 -0.030 0.000 1.025 102 T CB 2.186 71.070 68.868 0.026 0.000 1.355 102 T HN -0.427 7.715 8.240 -0.165 0.000 0.572 103 F N 2.019 121.909 119.950 -0.099 0.000 2.118 103 F HA -0.220 4.227 4.527 -0.133 0.000 0.293 103 F C 0.950 176.699 175.800 -0.084 0.000 1.102 103 F CA 4.117 62.056 58.000 -0.102 0.000 1.247 103 F CB 0.423 39.379 39.000 -0.073 0.000 1.017 103 F HN 0.339 8.762 8.300 0.206 0.000 0.475 104 E N -1.873 118.527 120.200 0.333 0.000 2.051 104 E HA -0.349 4.184 4.350 0.304 0.000 0.192 104 E C 2.485 179.150 176.600 0.108 0.000 0.991 104 E CA 3.716 60.255 56.400 0.231 0.000 0.799 104 E CB -1.078 28.732 29.700 0.182 0.000 0.748 104 E HN 0.530 9.095 8.360 0.342 0.000 0.449 105 A N -0.542 122.320 122.820 0.070 0.000 1.883 105 A HA -0.230 4.204 4.320 0.190 0.000 0.217 105 A C 2.442 180.026 177.584 -0.000 0.000 1.186 105 A CA 3.069 55.159 52.037 0.088 0.000 0.624 105 A CB -0.797 18.251 19.000 0.079 0.000 0.822 105 A HN -0.467 7.723 8.150 0.066 0.000 0.444 106 I N -2.127 118.299 120.570 -0.239 0.000 2.286 106 I HA -0.407 3.518 4.170 -0.408 0.000 0.245 106 I C 1.723 177.807 176.117 -0.056 0.000 1.104 106 I CA 1.543 62.636 61.300 -0.345 0.000 1.397 106 I CB -1.415 36.198 38.000 -0.645 0.000 1.072 106 I HN -0.698 7.362 8.210 -0.249 0.000 0.417 107 K N 1.259 121.591 120.400 -0.114 0.000 2.020 107 K HA -0.501 3.756 4.320 -0.105 0.000 0.212 107 K C 2.319 178.970 176.600 0.084 0.000 1.050 107 K CA 3.969 60.216 56.287 -0.067 0.000 0.929 107 K CB -0.109 32.324 32.500 -0.112 0.000 0.714 107 K HN 0.090 8.225 8.250 -0.192 0.000 0.443 108 A N -1.960 120.937 122.820 0.129 0.000 1.908 108 A HA -0.256 4.138 4.320 0.122 0.000 0.218 108 A C 2.048 179.775 177.584 0.238 0.000 1.181 108 A CA 2.918 55.056 52.037 0.169 0.000 0.627 108 A CB -0.937 18.172 19.000 0.181 0.000 0.818 108 A HN 0.095 8.201 8.150 0.104 0.107 0.445 109 F N 0.318 120.378 119.950 0.183 0.000 2.051 109 F HA -0.085 4.883 4.527 0.272 -0.278 0.296 109 F C 2.151 178.132 175.800 0.301 0.000 1.122 109 F CA 3.395 61.563 58.000 0.280 0.000 1.201 109 F CB 0.798 40.043 39.000 0.408 0.000 0.978 109 F HN -0.580 7.896 8.300 0.428 0.082 0.472 110 V N -4.349 115.899 119.914 0.555 0.000 2.469 110 V HA -0.641 3.868 4.120 0.648 0.000 0.251 110 V C 1.412 177.715 176.094 0.347 0.000 1.064 110 V CA 3.997 66.623 62.300 0.544 0.000 1.066 110 V CB -0.527 31.628 31.823 0.552 0.000 0.667 110 V HN 0.547 9.074 8.190 0.562 0.000 0.461 111 D N -0.026 120.489 120.400 0.191 0.000 2.097 111 D HA -0.336 4.336 4.640 0.053 0.000 0.197 111 D C 1.557 177.859 176.300 0.003 0.000 0.984 111 D CA 4.040 58.085 54.000 0.074 0.000 0.826 111 D CB 0.094 40.931 40.800 0.063 0.000 0.973 111 D HN -0.121 8.349 8.370 0.208 0.024 0.460 112 D N -0.868 119.538 120.400 0.009 0.000 2.269 112 D HA -0.298 4.301 4.640 -0.068 0.000 0.208 112 D C 1.665 177.881 176.300 -0.141 0.000 0.963 112 D CA 2.649 56.611 54.000 -0.063 0.000 0.864 112 D CB -0.025 40.749 40.800 -0.044 0.000 0.936 112 D HN -0.032 8.197 8.370 0.064 0.179 0.505 113 F N 1.880 121.661 119.950 -0.281 0.000 2.053 113 F HA -0.216 3.972 4.527 -0.565 0.000 0.292 113 F C 1.068 176.669 175.800 -0.332 0.000 1.125 113 F CA 2.894 60.642 58.000 -0.421 0.000 1.193 113 F CB 0.135 38.907 39.000 -0.379 0.000 0.996 113 F HN 0.064 8.273 8.300 0.034 0.112 0.470 114 V N -1.773 117.567 119.914 -0.957 0.000 2.594 114 V HA -0.496 2.722 4.120 -1.503 0.000 0.253 114 V C 1.043 176.844 176.094 -0.488 0.000 1.069 114 V CA 2.156 63.894 62.300 -0.937 0.000 1.082 114 V CB 0.261 31.822 31.823 -0.436 0.000 0.680 114 V HN -0.034 7.836 8.190 -0.355 0.107 0.469 115 A N -2.406 120.220 122.820 -0.324 0.000 1.970 115 A HA -0.006 4.207 4.320 -0.180 0.000 0.216 115 A C -0.101 177.356 177.584 -0.212 0.000 1.170 115 A CA 1.360 53.273 52.037 -0.206 0.000 0.645 115 A CB 0.845 19.769 19.000 -0.128 0.000 0.816 115 A HN -0.286 7.657 8.150 -0.292 0.032 0.447 116 G N -4.250 104.390 108.800 -0.267 0.000 2.157 116 G HA2 -0.220 3.613 3.960 -0.292 0.000 0.118 116 G HA3 -0.220 3.640 3.960 -0.167 0.000 0.118 116 G C -0.114 174.696 174.900 -0.150 0.000 1.032 116 G CA -0.243 44.724 45.100 -0.223 0.000 0.697 116 G HN -0.832 7.174 8.290 -0.317 0.094 0.495 117 K N -0.215 120.093 120.400 -0.153 0.000 2.313 117 K HA 0.119 4.402 4.320 -0.062 0.000 0.197 117 K C 0.299 176.852 176.600 -0.079 0.000 1.061 117 K CA -0.117 56.116 56.287 -0.091 0.000 0.980 117 K CB 1.515 33.972 32.500 -0.072 0.000 0.888 117 K HN 0.325 8.359 8.250 -0.193 0.101 0.502 118 I N 0.443 120.926 120.570 -0.145 0.000 2.634 118 I HA -0.234 3.919 4.170 -0.028 0.000 0.284 118 I C -1.300 174.883 176.117 0.110 0.000 1.124 118 I CA 0.697 61.951 61.300 -0.078 0.000 1.417 118 I CB 0.572 38.445 38.000 -0.212 0.000 1.396 118 I HN -0.618 7.371 8.210 -0.215 0.093 0.571 119 E N 4.158 124.528 120.200 0.284 0.000 2.339 119 E HA 0.397 5.028 4.350 0.469 0.000 0.262 119 E C -2.634 174.163 176.600 0.327 0.000 0.934 119 E CA -3.898 52.714 56.400 0.354 0.000 0.802 119 E CB 1.065 30.860 29.700 0.159 0.000 1.275 119 E HN -0.058 8.433 8.360 0.218 0.000 0.427 120 P HA 0.098 4.378 4.420 -0.233 0.000 0.269 120 P C -0.505 176.793 177.300 -0.004 0.000 1.252 120 P CA -0.076 62.984 63.100 -0.065 0.000 0.780 120 P CB 0.257 31.906 31.700 -0.086 0.000 0.829 121 S N 5.345 121.045 115.700 0.001 0.000 2.383 121 S HA -0.268 4.230 4.470 0.047 0.000 0.229 121 S C -0.151 174.446 174.600 -0.006 0.000 1.030 121 S CA 2.894 61.107 58.200 0.022 0.000 1.002 121 S CB 0.022 63.243 63.200 0.035 0.000 0.829 121 S HN 0.524 8.823 8.310 -0.019 0.000 0.467 122 I N -5.010 115.540 120.570 -0.033 0.000 1.951 122 I HA 0.249 4.406 4.170 -0.022 0.000 0.281 122 I C -1.154 174.934 176.117 -0.048 0.000 0.388 122 I CA -0.943 60.336 61.300 -0.035 0.000 3.305 122 I CB 0.808 38.786 38.000 -0.036 0.000 1.543 122 I HN -0.925 7.236 8.210 -0.055 0.016 0.547 123 K N 1.507 121.872 120.400 -0.058 0.000 6.692 123 K HA -0.153 4.129 4.320 -0.064 0.000 0.775 123 K C -1.485 175.089 176.600 -0.044 0.000 2.128 123 K CA -0.069 56.181 56.287 -0.061 0.000 1.684 123 K CB -0.097 32.354 32.500 -0.082 0.000 1.997 123 K HN 0.164 8.379 8.250 -0.058 0.000 0.306 124 S N 4.757 120.433 115.700 -0.040 0.000 2.507 124 S HA -0.120 4.334 4.470 -0.026 0.000 0.299 124 S C -0.382 174.203 174.600 -0.026 0.000 1.214 124 S CA 1.630 59.812 58.200 -0.030 0.000 1.137 124 S CB 0.258 63.441 63.200 -0.029 0.000 1.009 124 S HN 0.228 8.512 8.310 -0.044 0.000 0.512 125 E N 6.451 126.639 120.200 -0.021 0.000 2.460 125 E HA 0.283 4.624 4.350 -0.016 0.000 0.249 125 E C -2.411 174.182 176.600 -0.011 0.000 0.962 125 E CA -2.680 53.711 56.400 -0.016 0.000 0.787 125 E CB 1.643 31.334 29.700 -0.015 0.000 1.341 125 E HN -0.040 8.308 8.360 -0.019 0.000 0.407 126 P HA 0.176 4.591 4.420 -0.008 0.000 0.277 126 P C -0.789 176.508 177.300 -0.005 0.000 1.240 126 P CA -0.566 62.529 63.100 -0.008 0.000 0.798 126 P CB 1.025 32.720 31.700 -0.009 0.000 0.979 127 I N 1.400 121.968 120.570 -0.004 0.000 2.361 127 I HA 0.269 4.438 4.170 -0.002 0.000 0.282 127 I C -1.072 175.044 176.117 -0.002 0.000 1.075 127 I CA -1.868 59.431 61.300 -0.002 0.000 1.205 127 I CB 0.118 38.117 38.000 -0.001 0.000 1.406 127 I HN 0.082 8.289 8.210 -0.005 0.000 0.481 128 P HA 0.286 4.704 4.420 -0.003 0.000 0.281 128 P C -1.233 176.066 177.300 -0.001 0.000 1.264 128 P CA -1.058 62.040 63.100 -0.002 0.000 0.824 128 P CB 0.984 32.683 31.700 -0.003 0.000 1.092 129 E N 0.405 120.604 120.200 -0.001 0.000 2.328 129 E HA -0.091 4.259 4.350 -0.001 0.000 0.265 129 E C -0.775 175.825 176.600 -0.001 0.000 1.057 129 E CA 0.222 56.621 56.400 -0.001 0.000 0.916 129 E CB 0.230 29.930 29.700 -0.001 0.000 0.993 129 E HN 0.190 8.549 8.360 -0.002 0.000 0.446 130 K N 5.116 125.516 120.400 -0.000 0.000 2.210 130 K HA 0.251 4.571 4.320 -0.000 0.000 0.236 130 K C -0.856 175.744 176.600 0.000 0.000 1.016 130 K CA -0.540 55.747 56.287 0.000 0.000 0.913 130 K CB 1.415 33.915 32.500 0.001 0.000 1.141 130 K HN 0.255 8.505 8.250 0.000 0.000 0.462 131 Q N 0.356 120.156 119.800 0.000 0.000 2.286 131 Q HA 0.218 4.559 4.340 0.000 0.000 0.250 131 Q C 0.141 176.141 176.000 0.001 0.000 1.021 131 Q CA -0.961 54.842 55.803 0.000 0.000 0.930 131 Q CB 1.323 30.061 28.738 0.000 0.000 1.266 131 Q HN -0.048 8.222 8.270 0.001 0.000 0.491 132 E N -0.842 119.358 120.200 0.001 0.000 2.150 132 E HA -0.068 4.282 4.350 0.001 0.000 0.193 132 E C 0.422 177.022 176.600 0.001 0.000 0.985 132 E CA 0.606 57.006 56.400 0.001 0.000 0.814 132 E CB 0.313 30.014 29.700 0.001 0.000 0.752 132 E HN 0.586 8.946 8.360 0.001 0.000 0.466 133 G N 0.000 108.801 108.800 0.001 0.000 5.446 133 G HA2 0.000 nan 3.960 nan 0.000 0.244 133 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 133 G CA 0.000 45.101 45.100 0.001 0.000 0.502 133 G HN 0.000 8.277 8.290 0.001 0.013 0.925