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 1cnp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASPLDQAIG LLIGIFHKYS GKEGDKHTLS KKELKELIQK ELTIGSKLQD DATA SEQUENCE AEIVKLMDDL DRNKDQEVNF QEYITFLGAL AMIYNEALKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.483 4.480 0.006 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 A N -0.140 122.685 122.820 0.009 0.000 2.930 2 A HA -0.371 3.957 4.320 0.014 0.000 0.273 2 A C -1.257 176.334 177.584 0.012 0.000 1.435 2 A CA 0.840 52.884 52.037 0.012 0.000 0.780 2 A CB -1.842 17.164 19.000 0.011 0.000 1.034 2 A HN 0.730 9.227 8.150 0.010 -0.342 0.562 3 S N 0.736 116.443 115.700 0.011 0.000 2.634 3 S HA 0.242 4.718 4.470 0.010 0.000 0.261 3 S C -0.708 173.901 174.600 0.014 0.000 1.271 3 S CA -1.151 57.055 58.200 0.011 0.000 0.985 3 S CB -0.427 62.779 63.200 0.009 0.000 0.968 3 S HN -0.195 8.723 8.310 0.011 -0.601 0.568 4 P HA -0.283 4.148 4.420 0.018 0.000 0.216 4 P C 1.410 178.723 177.300 0.021 0.000 1.167 4 P CA 3.402 66.512 63.100 0.017 0.000 0.914 4 P CB -0.158 31.551 31.700 0.015 0.000 0.793 5 L N -2.320 118.914 121.223 0.019 0.000 1.976 5 L HA -0.199 4.156 4.340 0.026 0.000 0.209 5 L C 1.197 178.082 176.870 0.025 0.000 1.071 5 L CA 3.252 58.105 54.840 0.022 0.000 0.746 5 L CB -1.696 40.373 42.059 0.018 0.000 0.890 5 L HN -0.146 8.094 8.230 0.016 0.000 0.432 6 D N -3.296 117.116 120.400 0.020 0.000 2.104 6 D HA -0.420 4.231 4.640 0.020 0.000 0.194 6 D C 2.560 178.875 176.300 0.025 0.000 0.994 6 D CA 3.723 57.735 54.000 0.020 0.000 0.830 6 D CB -1.399 39.409 40.800 0.014 0.000 0.959 6 D HN 0.152 8.532 8.370 0.017 0.000 0.452 7 Q N 0.582 120.397 119.800 0.025 0.000 2.030 7 Q HA -0.412 3.944 4.340 0.027 0.000 0.204 7 Q C 2.272 178.295 176.000 0.040 0.000 0.986 7 Q CA 3.024 58.844 55.803 0.028 0.000 0.843 7 Q CB 0.054 28.806 28.738 0.023 0.000 0.904 7 Q HN 0.333 8.513 8.270 0.021 0.103 0.420 8 A N -0.086 122.759 122.820 0.042 0.000 1.883 8 A HA -0.313 4.042 4.320 0.058 0.000 0.217 8 A C 2.076 179.705 177.584 0.075 0.000 1.186 8 A CA 3.154 55.224 52.037 0.056 0.000 0.624 8 A CB -0.886 18.144 19.000 0.050 0.000 0.822 8 A HN 0.118 8.182 8.150 0.035 0.106 0.444 9 I N -1.891 118.718 120.570 0.066 0.000 2.118 9 I HA -0.645 3.589 4.170 0.106 0.000 0.241 9 I C 1.916 178.079 176.117 0.076 0.000 1.070 9 I CA 4.084 65.429 61.300 0.074 0.000 1.327 9 I CB -0.436 37.590 38.000 0.042 0.000 1.034 9 I HN 0.446 8.686 8.210 0.050 0.000 0.405 10 G N -0.683 108.150 108.800 0.055 0.000 2.513 10 G HA2 -0.398 3.589 3.960 0.045 0.000 0.219 10 G HA3 -0.398 3.587 3.960 0.042 0.000 0.219 10 G C 1.137 176.084 174.900 0.079 0.000 1.160 10 G CA 2.264 47.396 45.100 0.054 0.000 0.767 10 G HN 0.300 8.507 8.290 0.045 0.110 0.571 11 L N 1.888 123.162 121.223 0.085 0.000 2.017 11 L HA -0.237 4.154 4.340 0.085 0.000 0.208 11 L C 1.784 178.753 176.870 0.165 0.000 1.073 11 L CA 2.795 57.696 54.840 0.101 0.000 0.745 11 L CB -0.125 41.983 42.059 0.083 0.000 0.894 11 L HN 0.178 8.263 8.230 0.073 0.189 0.432 12 L N -0.817 120.528 121.223 0.204 0.000 1.990 12 L HA -0.377 4.177 4.340 0.356 0.000 0.213 12 L C 2.891 180.018 176.870 0.428 0.000 1.072 12 L CA 4.160 59.205 54.840 0.341 0.000 0.755 12 L CB -0.505 41.770 42.059 0.359 0.000 0.889 12 L HN 0.232 8.559 8.230 0.162 0.000 0.432 13 I N -1.651 119.083 120.570 0.274 0.000 2.179 13 I HA -0.557 3.750 4.170 0.228 0.000 0.242 13 I C 1.868 178.118 176.117 0.222 0.000 1.088 13 I CA 4.391 65.814 61.300 0.205 0.000 1.357 13 I CB -0.650 37.383 38.000 0.056 0.000 1.051 13 I HN 0.421 8.748 8.210 0.195 0.000 0.409 14 G N 0.239 109.130 108.800 0.152 0.000 2.446 14 G HA2 -0.295 3.708 3.960 0.072 0.000 0.217 14 G HA3 -0.295 3.741 3.960 0.069 -0.034 0.217 14 G C 1.133 176.069 174.900 0.059 0.000 1.168 14 G CA 2.260 47.414 45.100 0.089 0.000 0.771 14 G HN 0.189 8.390 8.290 0.139 0.173 0.551 15 I N 1.616 122.270 120.570 0.139 0.000 2.163 15 I HA -0.274 3.899 4.170 0.004 0.000 0.240 15 I C 2.174 178.395 176.117 0.174 0.000 1.081 15 I CA 2.060 63.459 61.300 0.166 0.000 1.353 15 I CB -0.803 37.393 38.000 0.326 0.000 1.054 15 I HN 0.113 8.334 8.210 0.196 0.107 0.407 16 F N 3.239 123.138 119.950 -0.086 0.000 2.032 16 F HA -0.536 3.458 4.527 -0.888 0.000 0.297 16 F C 1.762 177.391 175.800 -0.285 0.000 1.125 16 F CA 3.694 61.347 58.000 -0.579 0.000 1.202 16 F CB -0.096 38.453 39.000 -0.753 0.000 0.958 16 F HN -0.144 8.367 8.300 0.351 0.000 0.491 17 H N -3.531 115.386 119.070 -0.254 0.000 2.567 17 H HA 0.225 4.466 4.556 -0.525 0.000 0.294 17 H C 0.986 176.131 175.328 -0.305 0.000 1.050 17 H CA -0.913 54.901 56.048 -0.390 0.000 1.168 17 H CB -1.296 28.271 29.762 -0.324 0.000 1.422 17 H HN 0.080 8.351 8.280 -0.014 0.000 0.562 18 K N 0.385 120.585 120.400 -0.332 0.000 2.025 18 K HA -0.201 3.946 4.320 -0.289 0.000 0.207 18 K C 1.648 177.942 176.600 -0.509 0.000 1.049 18 K CA 2.028 58.008 56.287 -0.511 0.000 0.933 18 K CB 0.101 32.087 32.500 -0.857 0.000 0.714 18 K HN -0.041 7.785 8.250 -0.358 0.210 0.438 19 Y N -2.486 117.810 120.300 -0.006 0.000 2.971 19 Y HA 0.063 4.690 4.550 -0.005 -0.081 0.384 19 Y C -1.145 174.729 175.900 -0.044 0.000 1.166 19 Y CA -0.836 57.256 58.100 -0.013 0.000 1.973 19 Y CB -2.658 35.807 38.460 0.009 0.000 2.082 19 Y HN -0.554 7.106 8.280 -1.033 0.000 0.420 20 S N -1.299 114.373 115.700 -0.048 0.000 2.924 20 S HA 0.181 4.607 4.470 -0.073 0.000 0.244 20 S C -0.431 174.104 174.600 -0.108 0.000 0.842 20 S CA -0.217 57.926 58.200 -0.096 0.000 1.086 20 S CB 1.532 64.616 63.200 -0.192 0.000 1.295 20 S HN -0.157 8.005 8.310 -0.101 0.088 0.500 21 G N -0.308 108.452 108.800 -0.068 0.000 3.899 21 G HA2 0.151 4.069 3.960 -0.071 0.000 0.293 21 G HA3 0.151 4.079 3.960 -0.054 0.000 0.293 21 G C -1.199 173.680 174.900 -0.036 0.000 1.054 21 G CA 0.161 45.226 45.100 -0.058 0.000 0.846 21 G HN -0.404 7.861 8.290 -0.042 0.000 0.525 22 K N -0.747 119.634 120.400 -0.032 0.000 2.089 22 K HA 0.140 4.449 4.320 -0.018 0.000 0.312 22 K C 0.424 177.006 176.600 -0.031 0.000 0.959 22 K CA -0.711 55.565 56.287 -0.019 0.000 0.693 22 K CB 0.901 33.403 32.500 0.003 0.000 3.498 22 K HN -0.564 7.580 8.250 -0.044 0.079 1.230 23 E N 0.340 120.526 120.200 -0.023 0.000 2.013 23 E HA -0.076 4.248 4.350 -0.043 0.000 0.196 23 E C 1.607 178.173 176.600 -0.057 0.000 0.964 23 E CA 0.629 57.008 56.400 -0.035 0.000 0.854 23 E CB 0.055 29.742 29.700 -0.021 0.000 0.816 23 E HN 0.227 8.581 8.360 -0.009 0.000 0.489 24 G N 0.155 108.931 108.800 -0.041 0.000 3.078 24 G HA2 -0.563 3.393 3.960 -0.007 0.000 0.227 24 G HA3 -0.563 3.367 3.960 -0.050 0.000 0.227 24 G C -1.109 173.730 174.900 -0.101 0.000 1.306 24 G CA -0.055 45.018 45.100 -0.046 0.000 0.841 24 G HN 0.159 8.438 8.290 -0.019 0.000 0.530 25 D N 0.342 120.642 120.400 -0.168 0.000 10.806 25 D HA -0.304 4.179 4.640 -0.262 0.000 0.351 25 D C -0.689 175.401 176.300 -0.351 0.000 3.130 25 D CA 1.059 54.892 54.000 -0.279 0.000 2.646 25 D CB 0.395 40.969 40.800 -0.376 0.000 1.204 25 D HN -0.000 8.182 8.370 -0.150 0.098 0.941 26 K N 1.028 121.185 120.400 -0.406 0.000 2.287 26 K HA -0.054 3.648 4.320 -1.031 0.000 0.199 26 K C 0.121 176.718 176.600 -0.005 0.000 1.061 26 K CA 1.534 57.564 56.287 -0.430 0.000 0.976 26 K CB 0.327 32.636 32.500 -0.318 0.000 0.898 26 K HN 0.236 8.228 8.250 -0.430 0.000 0.492 27 H N -2.088 117.048 119.070 0.109 0.000 2.307 27 H HA -0.079 4.604 4.556 0.212 0.000 0.303 27 H C 0.614 176.111 175.328 0.281 0.000 1.073 27 H CA 2.216 58.374 56.048 0.182 0.000 1.338 27 H CB 0.244 30.071 29.762 0.109 0.000 1.389 27 H HN 0.030 8.421 8.280 -0.634 -0.491 0.503 28 T N -2.460 112.218 114.554 0.207 0.000 2.819 28 T HA 0.137 4.762 4.350 0.414 -0.027 0.271 28 T C -1.009 173.765 174.700 0.124 0.000 0.986 28 T CA -1.710 60.556 62.100 0.277 0.000 0.989 28 T CB 2.693 71.741 68.868 0.299 0.000 1.396 28 T HN -0.286 8.213 8.240 -0.333 -0.459 0.597 29 L N 1.919 123.218 121.223 0.126 0.000 2.441 29 L HA 0.380 4.862 4.340 -0.029 -0.159 0.270 29 L C -1.702 175.207 176.870 0.066 0.000 0.973 29 L CA -1.462 53.400 54.840 0.037 0.000 0.842 29 L CB 3.159 45.230 42.059 0.020 0.000 1.239 29 L HN 0.572 8.919 8.230 0.195 0.000 0.406 30 S N 6.007 121.726 115.700 0.032 0.000 2.573 30 S HA -0.019 4.597 4.470 0.042 -0.121 0.277 30 S C 1.101 175.727 174.600 0.043 0.000 1.346 30 S CA 0.224 58.445 58.200 0.035 0.000 1.034 30 S CB 1.481 64.690 63.200 0.016 0.000 0.879 30 S HN 0.756 8.950 8.310 0.004 0.118 0.528 31 K N 4.704 125.126 120.400 0.036 0.000 2.015 31 K HA -0.396 3.940 4.320 0.027 0.000 0.216 31 K C 2.361 178.970 176.600 0.015 0.000 1.052 31 K CA 3.915 60.217 56.287 0.024 0.000 0.937 31 K CB -0.207 32.303 32.500 0.016 0.000 0.719 31 K HN 0.755 9.632 8.250 0.036 -0.605 0.446 32 K N -3.370 117.039 120.400 0.016 0.000 2.147 32 K HA -0.229 4.095 4.320 0.007 0.000 0.205 32 K C 1.928 178.539 176.600 0.020 0.000 1.049 32 K CA 2.572 58.868 56.287 0.014 0.000 0.936 32 K CB -0.784 31.724 32.500 0.014 0.000 0.722 32 K HN -0.009 8.252 8.250 0.018 0.000 0.446 33 E N -1.019 119.201 120.200 0.034 0.000 2.047 33 E HA -0.190 4.211 4.350 0.086 0.000 0.191 33 E C 2.189 178.783 176.600 -0.011 0.000 0.987 33 E CA 1.743 58.185 56.400 0.069 0.000 0.799 33 E CB 0.105 29.875 29.700 0.116 0.000 0.752 33 E HN -0.642 7.724 8.360 0.033 0.014 0.449 34 L N 1.701 122.905 121.223 -0.033 0.000 2.079 34 L HA -0.403 3.774 4.340 -0.272 0.000 0.210 34 L C 1.062 177.848 176.870 -0.141 0.000 1.081 34 L CA 3.455 58.227 54.840 -0.113 0.000 0.752 34 L CB -0.077 41.995 42.059 0.022 0.000 0.896 34 L HN 0.592 8.656 8.230 0.016 0.175 0.433 35 K N -3.636 116.726 120.400 -0.063 0.000 2.519 35 K HA -0.280 4.019 4.320 -0.036 0.000 0.196 35 K C 2.546 179.114 176.600 -0.053 0.000 1.041 35 K CA 1.125 57.386 56.287 -0.043 0.000 0.954 35 K CB -1.622 30.868 32.500 -0.016 0.000 0.774 35 K HN 0.239 8.466 8.250 -0.032 0.004 0.480 36 E N 0.504 120.651 120.200 -0.088 0.000 2.051 36 E HA -0.207 4.150 4.350 0.011 0.000 0.189 36 E C 1.335 177.862 176.600 -0.123 0.000 0.979 36 E CA 2.625 59.002 56.400 -0.039 0.000 0.803 36 E CB 0.105 29.867 29.700 0.103 0.000 0.761 36 E HN -0.152 7.954 8.360 -0.121 0.182 0.451 37 L N 0.534 121.442 121.223 -0.526 0.000 1.963 37 L HA -0.394 3.736 4.340 -0.351 0.000 0.220 37 L C 1.685 178.486 176.870 -0.114 0.000 1.076 37 L CA 2.834 57.349 54.840 -0.541 0.000 0.772 37 L CB -0.156 41.394 42.059 -0.848 0.000 0.892 37 L HN -0.758 6.943 8.230 -0.758 0.074 0.435 38 I N -3.179 117.361 120.570 -0.050 0.000 2.163 38 I HA -0.645 3.597 4.170 0.121 0.000 0.243 38 I C 1.279 177.420 176.117 0.040 0.000 1.085 38 I CA 3.448 64.786 61.300 0.063 0.000 1.347 38 I CB 0.179 38.233 38.000 0.090 0.000 1.044 38 I HN -0.356 7.793 8.210 -0.101 0.000 0.408 39 Q N -0.978 118.832 119.800 0.017 0.000 1.990 39 Q HA -0.315 4.221 4.340 0.027 -0.180 0.200 39 Q C 2.281 178.299 176.000 0.031 0.000 0.980 39 Q CA 2.445 58.263 55.803 0.024 0.000 0.832 39 Q CB -0.138 28.611 28.738 0.019 0.000 0.897 39 Q HN -0.526 7.742 8.270 -0.004 0.000 0.427 40 K N -2.161 118.263 120.400 0.041 0.000 2.157 40 K HA 0.083 4.425 4.320 0.037 0.000 0.207 40 K C 2.019 178.653 176.600 0.058 0.000 1.030 40 K CA 0.898 57.215 56.287 0.050 0.000 0.965 40 K CB 0.442 32.979 32.500 0.061 0.000 0.877 40 K HN -0.287 7.988 8.250 0.040 0.000 0.460 41 E N -1.225 119.034 120.200 0.099 0.000 2.485 41 E HA -0.048 4.353 4.350 0.085 0.000 0.194 41 E C 1.719 178.369 176.600 0.084 0.000 1.098 41 E CA 0.147 56.622 56.400 0.125 0.000 0.878 41 E CB -0.654 29.205 29.700 0.265 0.000 0.939 41 E HN -0.204 8.230 8.360 0.124 0.000 0.503 42 L N 0.678 121.924 121.223 0.038 0.000 2.885 42 L HA -0.264 4.066 4.340 -0.017 0.000 0.258 42 L C -0.320 176.529 176.870 -0.035 0.000 1.146 42 L CA 0.890 55.731 54.840 0.002 0.000 0.922 42 L CB -1.548 40.527 42.059 0.028 0.000 1.138 42 L HN -0.231 7.949 8.230 0.041 0.074 0.431 43 T N -1.433 113.075 114.554 -0.076 0.000 13.302 43 T HA -0.556 3.687 4.350 -0.178 0.000 0.419 43 T C 0.489 175.025 174.700 -0.273 0.000 1.442 43 T CA 4.023 65.984 62.100 -0.230 0.000 2.360 43 T CB -1.953 66.652 68.868 -0.437 0.000 2.805 43 T HN 0.499 8.600 8.240 -0.025 0.123 0.605 44 I N 1.861 122.274 120.570 -0.262 0.000 2.130 44 I HA -0.280 3.732 4.170 -0.263 0.000 0.234 44 I C 1.225 177.299 176.117 -0.072 0.000 1.067 44 I CA 2.970 64.165 61.300 -0.175 0.000 1.339 44 I CB -0.323 37.666 38.000 -0.019 0.000 1.073 44 I HN 0.187 8.220 8.210 -0.189 0.063 0.405 45 G N -1.495 107.293 108.800 -0.021 0.000 2.830 45 G HA2 -0.564 3.404 3.960 0.014 0.000 0.230 45 G HA3 -0.564 3.553 3.960 0.011 -0.150 0.230 45 G C 1.398 176.293 174.900 -0.008 0.000 1.172 45 G CA 2.787 47.888 45.100 0.001 0.000 0.764 45 G HN 0.492 8.780 8.290 -0.003 0.000 0.640 46 S N 1.345 117.036 115.700 -0.015 0.000 2.500 46 S HA -0.227 4.241 4.470 -0.003 0.000 0.239 46 S C 1.294 175.884 174.600 -0.017 0.000 0.989 46 S CA 1.561 59.754 58.200 -0.011 0.000 0.951 46 S CB -0.481 62.713 63.200 -0.010 0.000 0.759 46 S HN 0.148 8.447 8.310 -0.018 0.000 0.523 47 K N -0.387 119.996 120.400 -0.028 0.000 2.305 47 K HA -0.006 4.300 4.320 -0.023 0.000 0.199 47 K C 0.087 176.679 176.600 -0.015 0.000 1.047 47 K CA 0.959 57.230 56.287 -0.027 0.000 0.976 47 K CB 0.299 32.773 32.500 -0.043 0.000 0.765 47 K HN -0.114 7.933 8.250 -0.035 0.182 0.474 48 L N 0.279 121.497 121.223 -0.009 0.000 2.543 48 L HA 0.133 4.473 4.340 -0.001 0.000 0.181 48 L C 0.538 177.408 176.870 0.000 0.000 1.437 48 L CA 1.002 55.841 54.840 -0.001 0.000 3.059 48 L CB -0.010 42.052 42.059 0.005 0.000 2.916 48 L HN -0.211 7.854 8.230 -0.010 0.159 1.037 49 Q N -2.235 117.568 119.800 0.004 0.000 2.139 49 Q HA 0.276 4.618 4.340 0.004 0.000 0.301 49 Q C -0.573 175.432 176.000 0.009 0.000 0.874 49 Q CA -0.478 55.329 55.803 0.005 0.000 1.116 49 Q CB 0.600 29.341 28.738 0.005 0.000 1.278 49 Q HN -0.057 8.217 8.270 0.007 0.000 0.426 50 D N 0.485 120.891 120.400 0.010 0.000 4.241 50 D HA -0.492 4.144 4.640 0.016 0.013 0.223 50 D C -0.511 175.801 176.300 0.020 0.000 1.238 50 D CA 3.357 57.366 54.000 0.015 0.000 2.331 50 D CB -0.255 40.554 40.800 0.016 0.000 1.209 50 D HN 0.608 8.902 8.370 0.006 0.080 0.407 51 A N -1.493 121.337 122.820 0.016 0.000 2.734 51 A HA -0.392 3.936 4.320 0.013 0.000 0.296 51 A C 0.820 178.415 177.584 0.019 0.000 1.474 51 A CA 0.497 52.543 52.037 0.016 0.000 0.735 51 A CB -1.450 17.560 19.000 0.017 0.000 1.062 51 A HN 0.189 8.275 8.150 0.013 0.071 0.463 52 E N -0.555 119.656 120.200 0.017 0.000 2.136 52 E HA -0.475 3.889 4.350 0.024 0.000 0.202 52 E C 1.412 178.019 176.600 0.013 0.000 1.019 52 E CA 3.236 59.646 56.400 0.018 0.000 0.819 52 E CB -0.717 28.991 29.700 0.014 0.000 0.739 52 E HN 0.473 8.843 8.360 0.016 0.000 0.458 53 I N -5.864 114.712 120.570 0.009 0.000 2.248 53 I HA -0.255 3.916 4.170 0.003 0.000 0.248 53 I C 1.220 177.340 176.117 0.005 0.000 1.107 53 I CA 3.006 64.309 61.300 0.005 0.000 1.373 53 I CB -0.475 37.528 38.000 0.004 0.000 1.055 53 I HN -0.467 7.741 8.210 0.010 0.008 0.418 54 V N -0.349 119.571 119.914 0.010 0.000 2.488 54 V HA -0.300 3.824 4.120 0.006 0.000 0.246 54 V C 2.097 178.199 176.094 0.014 0.000 1.046 54 V CA 3.536 65.843 62.300 0.011 0.000 1.053 54 V CB -0.203 31.630 31.823 0.017 0.000 0.679 54 V HN -0.008 8.047 8.190 0.013 0.143 0.458 55 K N 1.028 121.442 120.400 0.024 0.000 2.103 55 K HA -0.370 3.979 4.320 0.048 0.000 0.207 55 K C 2.251 178.851 176.600 0.000 0.000 1.048 55 K CA 3.284 59.591 56.287 0.032 0.000 0.930 55 K CB -0.452 32.078 32.500 0.050 0.000 0.716 55 K HN -0.690 7.483 8.250 0.024 0.091 0.444 56 L N -2.513 118.706 121.223 -0.007 0.000 2.197 56 L HA -0.459 3.863 4.340 -0.029 0.000 0.215 56 L C 1.906 178.754 176.870 -0.036 0.000 1.095 56 L CA 2.866 57.692 54.840 -0.022 0.000 0.764 56 L CB -0.701 41.349 42.059 -0.015 0.000 0.897 56 L HN 0.243 8.471 8.230 0.002 0.003 0.436 57 M N 0.140 119.722 119.600 -0.029 0.000 2.073 57 M HA -0.326 4.129 4.480 -0.041 0.000 0.259 57 M C 1.352 177.612 176.300 -0.066 0.000 1.079 57 M CA 2.459 57.736 55.300 -0.038 0.000 1.131 57 M CB -0.228 32.359 32.600 -0.021 0.000 1.316 57 M HN 0.096 8.216 8.290 -0.016 0.161 0.415 58 D N -2.955 117.412 120.400 -0.055 0.000 2.371 58 D HA -0.177 4.389 4.640 -0.123 0.000 0.234 58 D C 2.381 178.520 176.300 -0.267 0.000 1.049 58 D CA 1.102 55.048 54.000 -0.090 0.000 0.907 58 D CB -0.119 40.703 40.800 0.037 0.000 0.891 58 D HN -0.710 7.647 8.370 -0.021 0.000 0.531 59 D N 0.924 121.192 120.400 -0.220 0.000 2.403 59 D HA -0.117 4.376 4.640 -0.350 -0.063 0.260 59 D C 0.679 176.781 176.300 -0.330 0.000 1.243 59 D CA -0.088 53.749 54.000 -0.272 0.000 0.918 59 D CB -0.938 39.785 40.800 -0.129 0.000 0.939 59 D HN 0.334 8.559 8.370 -0.121 0.072 0.507 60 L N -1.209 119.763 121.223 -0.419 0.000 2.549 60 L HA -0.343 3.876 4.340 -0.202 0.000 0.230 60 L C 1.163 177.842 176.870 -0.319 0.000 1.162 60 L CA 1.623 56.274 54.840 -0.315 0.000 0.834 60 L CB -0.671 41.226 42.059 -0.270 0.000 0.947 60 L HN -0.094 7.667 8.230 -0.552 0.138 0.452 61 D N -0.420 119.711 120.400 -0.448 0.000 2.271 61 D HA -0.345 4.199 4.640 -0.159 0.000 0.207 61 D C 1.871 178.103 176.300 -0.113 0.000 0.983 61 D CA 2.587 56.447 54.000 -0.233 0.000 0.878 61 D CB -0.899 39.786 40.800 -0.193 0.000 0.920 61 D HN 0.347 8.238 8.370 -0.664 0.081 0.479 62 R N -0.870 119.555 120.500 -0.125 0.000 2.261 62 R HA -0.450 3.861 4.340 -0.050 0.000 0.236 62 R C 1.032 177.303 176.300 -0.049 0.000 1.141 62 R CA 2.352 58.409 56.100 -0.072 0.000 1.001 62 R CB -0.496 29.760 30.300 -0.074 0.000 0.866 62 R HN -0.109 7.889 8.270 -0.182 0.162 0.468 63 N N -1.639 117.026 118.700 -0.057 0.000 2.139 63 N HA -0.306 4.408 4.740 -0.043 0.000 0.193 63 N C 0.634 176.135 175.510 -0.015 0.000 0.975 63 N CA 2.806 55.834 53.050 -0.036 0.000 0.893 63 N CB 0.319 38.788 38.487 -0.029 0.000 1.073 63 N HN 0.168 8.309 8.380 -0.089 0.185 0.661 64 K N -5.092 115.309 120.400 0.001 0.000 3.080 64 K HA 0.119 4.442 4.320 0.005 0.000 0.200 64 K C 0.037 176.650 176.600 0.021 0.000 1.741 64 K CA 0.382 56.675 56.287 0.010 0.000 1.386 64 K CB 0.520 33.027 32.500 0.013 0.000 2.059 64 K HN 0.089 8.342 8.250 0.006 0.000 0.612 65 D N 0.141 120.563 120.400 0.035 0.000 2.269 65 D HA -0.046 4.623 4.640 0.047 0.000 0.208 65 D C 1.107 177.438 176.300 0.051 0.000 0.963 65 D CA 1.602 55.633 54.000 0.052 0.000 0.864 65 D CB 0.242 41.088 40.800 0.077 0.000 0.936 65 D HN 0.186 8.579 8.370 0.038 0.000 0.505 66 Q N -5.619 114.204 119.800 0.039 0.000 2.070 66 Q HA -0.568 3.784 4.340 0.020 0.000 0.177 66 Q C -0.514 175.518 176.000 0.053 0.000 2.921 66 Q CA 2.814 58.638 55.803 0.034 0.000 0.206 66 Q CB -1.532 27.223 28.738 0.029 0.000 0.258 66 Q HN 0.445 8.683 8.270 0.031 0.051 0.373 67 E N 1.041 121.283 120.200 0.070 0.000 1.852 67 E HA 0.037 4.522 4.350 0.079 -0.088 0.276 67 E C 0.372 177.048 176.600 0.127 0.000 1.163 67 E CA -0.927 55.526 56.400 0.090 0.000 1.117 67 E CB -1.466 28.288 29.700 0.090 0.000 1.124 67 E HN -0.331 8.017 8.360 0.067 0.052 0.458 68 V N -0.446 119.548 119.914 0.134 0.000 3.367 68 V HA -0.233 3.971 4.120 0.140 0.000 0.304 68 V C -0.311 175.928 176.094 0.243 0.000 1.131 68 V CA -0.201 62.200 62.300 0.169 0.000 1.233 68 V CB 0.280 32.210 31.823 0.178 0.000 1.021 68 V HN -0.039 8.181 8.190 0.110 0.036 0.497 69 N N 1.441 120.287 118.700 0.244 0.000 2.491 69 N HA 0.195 5.153 4.740 0.364 0.000 0.279 69 N C 1.063 176.759 175.510 0.309 0.000 1.236 69 N CA -0.966 52.258 53.050 0.292 0.000 0.982 69 N CB 1.472 40.083 38.487 0.206 0.000 1.194 69 N HN 0.405 9.330 8.380 0.195 -0.429 0.582 70 F N 1.560 121.472 119.950 -0.063 0.000 2.202 70 F HA -0.444 3.689 4.527 -0.656 0.000 0.301 70 F C 1.063 176.857 175.800 -0.010 0.000 1.082 70 F CA 4.214 61.963 58.000 -0.418 0.000 1.313 70 F CB 0.604 39.124 39.000 -0.800 0.000 1.024 70 F HN 0.674 9.116 8.300 0.238 0.000 0.495 71 Q N 0.090 119.945 119.800 0.091 0.000 1.985 71 Q HA -0.511 3.821 4.340 -0.013 0.000 0.207 71 Q C 1.972 177.980 176.000 0.013 0.000 0.996 71 Q CA 4.455 60.277 55.803 0.032 0.000 0.851 71 Q CB -0.763 28.019 28.738 0.074 0.000 0.921 71 Q HN 0.406 8.760 8.270 0.169 0.017 0.418 72 E N -2.207 118.048 120.200 0.091 0.000 2.077 72 E HA -0.267 4.124 4.350 0.068 0.000 0.193 72 E C 1.814 178.534 176.600 0.201 0.000 0.989 72 E CA 2.940 59.407 56.400 0.111 0.000 0.800 72 E CB -1.008 28.757 29.700 0.108 0.000 0.746 72 E HN 0.306 8.738 8.360 0.120 0.000 0.452 73 Y N 1.184 121.545 120.300 0.100 0.000 1.977 73 Y HA -0.472 4.290 4.550 0.355 0.000 0.264 73 Y C 1.631 177.450 175.900 -0.134 0.000 1.167 73 Y CA 3.359 61.514 58.100 0.092 0.000 1.102 73 Y CB 0.055 38.536 38.460 0.036 0.000 0.948 73 Y HN -0.841 7.637 8.280 0.329 0.000 0.489 74 I N -3.076 117.204 120.570 -0.484 0.000 2.546 74 I HA -0.379 3.224 4.170 -0.945 0.000 0.255 74 I C 1.856 177.755 176.117 -0.364 0.000 1.163 74 I CA 1.497 62.398 61.300 -0.666 0.000 1.457 74 I CB -0.218 37.294 38.000 -0.813 0.000 1.092 74 I HN 0.430 8.361 8.210 -0.285 0.108 0.434 75 T N 3.800 118.244 114.554 -0.183 0.000 2.622 75 T HA -0.432 3.857 4.350 -0.101 0.000 0.266 75 T C 1.613 176.295 174.700 -0.031 0.000 1.047 75 T CA 5.633 67.686 62.100 -0.080 0.000 1.159 75 T CB -0.452 68.408 68.868 -0.014 0.000 0.863 75 T HN 0.420 8.370 8.240 -0.142 0.204 0.422 76 F N 2.550 122.391 119.950 -0.181 0.000 2.146 76 F HA -0.262 4.187 4.527 -0.130 0.000 0.298 76 F C 0.932 176.611 175.800 -0.203 0.000 1.096 76 F CA 3.196 61.101 58.000 -0.157 0.000 1.275 76 F CB -0.661 38.272 39.000 -0.111 0.000 1.008 76 F HN 0.116 8.550 8.300 0.223 0.000 0.480 77 L N -0.984 119.824 121.223 -0.691 0.000 2.079 77 L HA -0.463 3.446 4.340 -0.718 0.000 0.210 77 L C 2.595 179.193 176.870 -0.453 0.000 1.081 77 L CA 2.643 57.058 54.840 -0.709 0.000 0.752 77 L CB -0.866 40.689 42.059 -0.841 0.000 0.896 77 L HN 0.463 8.256 8.230 -0.729 0.000 0.433 78 G N -1.496 107.094 108.800 -0.350 0.000 2.446 78 G HA2 -0.424 3.369 3.960 -0.278 0.000 0.217 78 G HA3 -0.424 3.455 3.960 -0.210 -0.045 0.217 78 G C 0.595 175.347 174.900 -0.246 0.000 1.168 78 G CA 2.073 47.013 45.100 -0.267 0.000 0.771 78 G HN 0.297 8.176 8.290 -0.347 0.202 0.551 79 A N 2.774 125.491 122.820 -0.173 0.000 1.873 79 A HA -0.403 3.847 4.320 -0.117 0.000 0.218 79 A C 2.189 179.655 177.584 -0.197 0.000 1.193 79 A CA 2.867 54.827 52.037 -0.129 0.000 0.629 79 A CB -0.494 18.482 19.000 -0.041 0.000 0.826 79 A HN -0.005 8.063 8.150 -0.136 0.000 0.447 80 L N -2.871 118.204 121.223 -0.248 0.000 2.042 80 L HA -0.452 3.776 4.340 -0.186 0.000 0.210 80 L C 2.266 178.648 176.870 -0.814 0.000 1.076 80 L CA 2.642 57.276 54.840 -0.345 0.000 0.749 80 L CB -0.536 41.392 42.059 -0.219 0.000 0.893 80 L HN -0.025 8.081 8.230 -0.207 0.000 0.432 81 A N -0.492 121.707 122.820 -1.035 0.000 1.933 81 A HA -0.379 2.553 4.320 -2.313 0.000 0.218 81 A C 2.193 179.460 177.584 -0.529 0.000 1.175 81 A CA 3.003 54.345 52.037 -1.158 0.000 0.628 81 A CB -0.932 17.693 19.000 -0.625 0.000 0.814 81 A HN 0.516 8.042 8.150 -0.730 0.187 0.444 82 M N -2.392 117.007 119.600 -0.335 0.000 2.260 82 M HA -0.409 3.983 4.480 -0.147 0.000 0.261 82 M C 0.937 177.151 176.300 -0.143 0.000 1.066 82 M CA 3.659 58.848 55.300 -0.184 0.000 1.082 82 M CB 0.027 32.546 32.600 -0.135 0.000 1.388 82 M HN 0.129 8.215 8.290 -0.340 0.000 0.419 83 I N -1.442 119.024 120.570 -0.174 0.000 2.405 83 I HA -0.230 3.916 4.170 -0.040 0.000 0.236 83 I C 2.552 178.673 176.117 0.007 0.000 1.071 83 I CA 0.978 62.236 61.300 -0.069 0.000 1.398 83 I CB -1.195 36.782 38.000 -0.038 0.000 1.162 83 I HN -0.100 7.766 8.210 -0.284 0.174 0.432 84 Y N -0.953 119.329 120.300 -0.029 0.000 2.333 84 Y HA -0.355 4.183 4.550 -0.021 0.000 0.290 84 Y C 1.232 177.117 175.900 -0.025 0.000 1.144 84 Y CA 1.186 59.270 58.100 -0.027 0.000 1.228 84 Y CB -1.282 37.158 38.460 -0.033 0.000 0.985 84 Y HN 0.139 8.208 8.280 -0.180 0.103 0.542 85 N N -0.814 118.011 118.700 0.208 0.000 2.322 85 N HA -0.049 4.793 4.740 0.170 0.000 0.216 85 N C -1.185 174.354 175.510 0.047 0.000 1.144 85 N CA -0.234 52.896 53.050 0.134 0.000 0.830 85 N CB 0.135 38.675 38.487 0.090 0.000 1.034 85 N HN -0.264 7.968 8.380 -0.021 0.135 0.484 86 E N 0.250 120.473 120.200 0.039 0.000 2.918 86 E HA -0.276 4.071 4.350 -0.004 0.000 0.232 86 E C -0.881 175.727 176.600 0.012 0.000 1.073 86 E CA 1.166 57.574 56.400 0.014 0.000 0.949 86 E CB -0.584 29.126 29.700 0.017 0.000 0.937 86 E HN -0.643 7.658 8.360 0.061 0.095 0.536 87 A N 6.277 129.099 122.820 0.002 0.000 2.816 87 A HA 0.181 4.502 4.320 0.003 0.000 0.208 87 A C -1.109 176.472 177.584 -0.005 0.000 0.896 87 A CA 0.226 52.264 52.037 0.001 0.000 1.183 87 A CB 0.108 19.112 19.000 0.006 0.000 1.249 87 A HN 0.062 8.208 8.150 -0.006 0.000 0.484 88 L N -8.240 112.977 121.223 -0.011 0.000 3.617 88 L HA 0.403 4.735 4.340 -0.012 0.000 0.336 88 L C -0.355 176.505 176.870 -0.016 0.000 1.141 88 L CA 0.911 55.742 54.840 -0.016 0.000 1.225 88 L CB 1.420 43.465 42.059 -0.024 0.000 1.725 88 L HN 0.423 9.072 8.230 -0.011 -0.425 0.621 89 K N -0.356 120.035 120.400 -0.015 0.000 2.387 89 K HA 0.151 4.463 4.320 -0.013 0.000 0.197 89 K C 0.923 177.518 176.600 -0.008 0.000 1.127 89 K CA 0.054 56.333 56.287 -0.013 0.000 0.950 89 K CB 1.809 34.300 32.500 -0.015 0.000 1.017 89 K HN 0.465 9.194 8.250 -0.014 -0.487 0.519 90 G N 0.000 108.797 108.800 -0.005 0.000 5.446 90 G HA2 0.000 nan 3.960 nan 0.000 0.244 90 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 90 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 90 G HN 0.000 8.823 8.290 -0.006 -0.537 0.925