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 2edp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGGSF QYVPVQLQGG APWGFTLKGG LEHCEPLTVS KIEDGGKAAL DATA SEQUENCE SQKMRTGDEL VNINGTPLYG SRQEALILIK GSFRILKLIV RRRNSGPSSG 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N 1.411 117.112 115.700 0.003 0.000 2.542 2 S HA 0.050 4.521 4.470 0.003 0.000 0.276 2 S C -0.520 174.082 174.600 0.004 0.000 1.148 2 S CA -0.629 57.573 58.200 0.003 0.000 0.886 2 S CB 2.147 65.349 63.200 0.004 0.000 1.109 2 S HN 0.016 8.328 8.310 0.003 0.000 0.458 3 S N 1.906 117.608 115.700 0.004 0.000 2.575 3 S HA -0.025 4.447 4.470 0.004 0.000 0.295 3 S C -0.227 174.376 174.600 0.005 0.000 1.267 3 S CA 0.149 58.351 58.200 0.004 0.000 1.074 3 S CB 0.403 63.605 63.200 0.004 0.000 0.829 3 S HN -0.035 8.277 8.310 0.003 0.000 0.497 4 G N 2.123 110.926 108.800 0.006 0.000 2.287 4 G HA2 -0.099 3.866 3.960 0.008 0.000 0.303 4 G HA3 -0.099 3.865 3.960 0.007 0.000 0.303 4 G C -1.382 173.523 174.900 0.008 0.000 2.212 4 G CA -0.227 44.877 45.100 0.007 0.000 0.928 4 G HN -0.080 8.213 8.290 0.005 0.000 0.440 5 S N 2.508 118.213 115.700 0.009 0.000 2.521 5 S HA 0.281 4.756 4.470 0.009 0.000 0.295 5 S C -0.167 174.440 174.600 0.013 0.000 1.098 5 S CA -0.514 57.692 58.200 0.009 0.000 0.999 5 S CB 1.840 65.043 63.200 0.006 0.000 1.034 5 S HN -0.172 8.144 8.310 0.009 0.000 0.483 6 S N 5.143 120.852 115.700 0.015 0.000 2.499 6 S HA 0.184 4.669 4.470 0.026 0.000 0.279 6 S C -0.324 174.289 174.600 0.021 0.000 1.219 6 S CA 0.265 58.478 58.200 0.022 0.000 1.062 6 S CB 0.747 63.963 63.200 0.026 0.000 0.978 6 S HN 0.346 8.664 8.310 0.013 0.000 0.489 7 G N 3.477 112.293 108.800 0.027 0.000 4.973 7 G HA2 0.005 3.972 3.960 0.012 0.000 0.211 7 G HA3 0.005 4.109 3.960 0.002 -0.143 0.211 7 G C -0.867 174.048 174.900 0.025 0.000 0.784 7 G CA 0.585 45.694 45.100 0.015 0.000 0.657 7 G HN 0.374 8.686 8.290 0.036 0.000 0.480 8 G N 0.436 109.279 108.800 0.073 0.000 3.102 8 G HA2 0.242 4.279 3.960 0.129 0.000 0.345 8 G HA3 0.242 4.333 3.960 0.219 0.000 0.345 8 G C -1.035 173.992 174.900 0.211 0.000 1.200 8 G CA -0.345 44.853 45.100 0.164 0.000 1.163 8 G HN -0.159 8.174 8.290 0.071 0.000 0.465 9 S N 2.778 118.497 115.700 0.032 0.000 2.549 9 S HA 0.285 4.864 4.470 0.181 0.000 0.297 9 S C -1.175 173.312 174.600 -0.188 0.000 1.115 9 S CA -0.255 57.965 58.200 0.033 0.000 1.059 9 S CB 1.251 64.423 63.200 -0.046 0.000 1.046 9 S HN 0.006 8.249 8.310 -0.111 0.000 0.506 10 F N -0.218 119.692 119.950 -0.066 0.000 2.631 10 F HA 0.230 4.665 4.527 -0.154 0.000 0.308 10 F C -1.222 174.460 175.800 -0.198 0.000 1.097 10 F CA -0.265 57.634 58.000 -0.169 0.000 0.952 10 F CB 3.882 42.726 39.000 -0.260 0.000 1.307 10 F HN 0.227 8.667 8.300 0.233 0.000 0.450 11 Q N 2.310 122.047 119.800 -0.106 0.000 2.330 11 Q HA 0.397 4.751 4.340 0.024 0.000 0.269 11 Q C -2.031 173.856 176.000 -0.187 0.000 1.022 11 Q CA -1.091 54.662 55.803 -0.082 0.000 0.796 11 Q CB 3.466 32.178 28.738 -0.043 0.000 1.271 11 Q HN 0.325 8.522 8.270 -0.121 0.000 0.450 12 Y N 4.631 124.957 120.300 0.044 0.000 2.404 12 Y HA 0.322 5.071 4.550 0.023 -0.185 0.344 12 Y C -0.047 175.850 175.900 -0.005 0.000 0.970 12 Y CA -1.115 56.995 58.100 0.018 0.000 1.180 12 Y CB 0.776 39.240 38.460 0.007 0.000 1.138 12 Y HN 0.320 8.768 8.280 0.279 0.000 0.510 13 V N 6.288 126.253 119.914 0.086 0.000 2.288 13 V HA 0.341 4.484 4.120 0.039 0.000 0.266 13 V C -1.653 174.448 176.094 0.011 0.000 1.048 13 V CA -3.318 59.002 62.300 0.032 0.000 0.842 13 V CB 0.975 32.794 31.823 -0.007 0.000 1.064 13 V HN 0.872 9.094 8.190 0.052 0.000 0.472 14 P HA 0.224 4.839 4.420 -0.031 -0.213 0.268 14 P C -0.671 176.594 177.300 -0.058 0.000 1.282 14 P CA -0.894 62.191 63.100 -0.025 0.000 0.880 14 P CB -0.788 30.901 31.700 -0.018 0.000 0.971 15 V N 6.917 126.771 119.914 -0.100 0.000 2.352 15 V HA -0.113 3.949 4.120 -0.098 0.000 0.253 15 V C -1.046 174.952 176.094 -0.161 0.000 1.083 15 V CA 0.028 62.248 62.300 -0.134 0.000 0.993 15 V CB -0.439 31.269 31.823 -0.191 0.000 1.111 15 V HN 0.787 8.819 8.190 -0.110 0.092 0.490 16 Q N 8.288 128.020 119.800 -0.113 0.000 2.349 16 Q HA 0.366 4.821 4.340 -0.144 -0.201 0.254 16 Q C -0.438 175.499 176.000 -0.104 0.000 0.980 16 Q CA -1.148 54.589 55.803 -0.109 0.000 0.924 16 Q CB 1.074 29.778 28.738 -0.057 0.000 1.209 16 Q HN 0.054 8.275 8.270 -0.081 0.000 0.445 17 L N 6.604 127.713 121.223 -0.190 0.000 2.469 17 L HA 0.212 4.540 4.340 -0.021 0.000 0.253 17 L C -1.019 175.900 176.870 0.082 0.000 1.143 17 L CA -0.214 54.553 54.840 -0.121 0.000 0.804 17 L CB 1.397 43.116 42.059 -0.566 0.000 1.214 17 L HN 0.514 8.462 8.230 -0.289 0.109 0.476 18 Q N -3.363 116.614 119.800 0.294 0.000 2.364 18 Q HA 0.259 4.908 4.340 0.296 -0.132 0.257 18 Q C -0.626 175.551 176.000 0.295 0.000 0.956 18 Q CA -0.489 55.481 55.803 0.278 0.000 0.924 18 Q CB 3.511 32.336 28.738 0.144 0.000 1.413 18 Q HN -0.018 8.485 8.270 0.387 0.000 0.418 19 G N 2.589 111.534 108.800 0.242 0.000 2.905 19 G HA2 -0.187 3.815 3.960 0.069 0.000 0.196 19 G HA3 -0.187 3.818 3.960 0.074 0.000 0.196 19 G C -1.686 173.189 174.900 -0.041 0.000 1.044 19 G CA 0.261 45.416 45.100 0.090 0.000 0.778 19 G HN 0.850 9.303 8.290 0.272 0.000 0.474 20 G N -0.666 108.020 108.800 -0.191 0.000 2.650 20 G HA2 -0.299 3.648 3.960 -0.315 0.000 0.686 20 G HA3 -0.299 3.509 3.960 -0.253 0.000 0.686 20 G C -1.449 172.747 174.900 -1.174 0.000 1.205 20 G CA -0.578 44.214 45.100 -0.513 0.000 0.781 20 G HN -0.786 7.524 8.290 0.034 0.000 0.648 21 A N 0.943 122.967 122.820 -1.327 0.000 2.475 21 A HA 0.106 3.371 4.320 -1.886 -0.076 0.239 21 A C -0.636 176.590 177.584 -0.598 0.000 1.087 21 A CA -0.839 50.443 52.037 -1.257 0.000 0.779 21 A CB -0.448 18.085 19.000 -0.777 0.000 1.036 21 A HN 0.185 7.816 8.150 -0.865 0.000 0.506 22 P HA 0.082 4.246 4.420 -0.426 0.000 0.272 22 P C -0.809 176.247 177.300 -0.407 0.000 1.223 22 P CA -0.520 62.343 63.100 -0.394 0.000 0.784 22 P CB 1.040 32.629 31.700 -0.186 0.000 0.923 23 W N 0.866 122.180 121.300 0.025 0.000 2.601 23 W HA 0.026 4.746 4.660 0.100 0.000 0.292 23 W C 0.052 176.638 176.519 0.112 0.000 1.153 23 W CA 0.658 58.072 57.345 0.115 0.000 1.448 23 W CB 0.772 30.405 29.460 0.288 0.000 1.113 23 W HN 0.039 8.184 8.180 -0.060 0.000 0.548 24 G N -3.749 105.221 108.800 0.283 0.000 2.618 24 G HA2 -0.314 3.693 3.960 0.078 0.000 0.180 24 G HA3 -0.314 3.750 3.960 0.173 0.000 0.180 24 G C -2.018 173.035 174.900 0.255 0.000 1.092 24 G CA -0.315 44.892 45.100 0.178 0.000 0.856 24 G HN -0.068 8.350 8.290 0.212 0.000 0.496 25 F N -4.270 115.747 119.950 0.113 0.000 2.628 25 F HA 0.803 5.532 4.527 0.052 -0.170 0.309 25 F C -2.592 173.240 175.800 0.054 0.000 1.108 25 F CA -2.765 55.276 58.000 0.069 0.000 0.971 25 F CB 2.994 42.026 39.000 0.054 0.000 1.279 25 F HN -0.880 7.353 8.300 -0.112 0.000 0.441 26 T N -0.987 113.655 114.554 0.145 0.000 2.831 26 T HA 0.444 4.719 4.350 -0.125 0.000 0.287 26 T C -1.557 173.240 174.700 0.161 0.000 1.070 26 T CA -2.173 59.949 62.100 0.037 0.000 1.010 26 T CB 3.091 71.953 68.868 -0.009 0.000 1.264 26 T HN 0.757 9.140 8.240 0.238 0.000 0.532 27 L N -2.102 119.174 121.223 0.088 0.000 2.341 27 L HA 0.355 4.823 4.340 0.100 -0.068 0.254 27 L C -1.021 175.874 176.870 0.041 0.000 1.040 27 L CA -0.954 53.938 54.840 0.085 0.000 0.837 27 L CB 4.067 46.183 42.059 0.096 0.000 1.425 27 L HN 0.083 8.335 8.230 0.035 0.000 0.414 28 K N -3.218 117.203 120.400 0.036 0.000 2.533 28 K HA 0.252 4.575 4.320 0.006 0.000 0.272 28 K C -0.777 175.836 176.600 0.021 0.000 0.985 28 K CA -1.099 55.202 56.287 0.022 0.000 0.876 28 K CB 3.373 35.892 32.500 0.031 0.000 1.452 28 K HN -0.028 8.249 8.250 0.044 0.000 0.439 29 G N -0.136 108.672 108.800 0.012 0.000 2.514 29 G HA2 -0.428 3.565 3.960 0.055 0.000 0.265 29 G HA3 -0.428 3.561 3.960 0.048 0.000 0.265 29 G C -1.133 173.766 174.900 -0.002 0.000 1.150 29 G CA -0.402 44.715 45.100 0.028 0.000 0.959 29 G HN 0.213 8.504 8.290 0.001 0.000 0.556 30 G N -1.738 107.077 108.800 0.026 0.000 2.570 30 G HA2 -0.245 3.817 3.960 0.026 0.000 0.686 30 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.686 30 G C 0.906 175.829 174.900 0.039 0.000 1.257 30 G CA -0.849 44.263 45.100 0.020 0.000 0.846 30 G HN -0.587 7.603 8.290 0.043 0.125 0.627 31 L N -0.496 120.752 121.223 0.042 0.000 2.151 31 L HA -0.313 4.060 4.340 0.055 0.000 0.215 31 L C 1.515 178.422 176.870 0.061 0.000 1.084 31 L CA 3.104 57.976 54.840 0.053 0.000 0.764 31 L CB -0.296 41.797 42.059 0.055 0.000 0.891 31 L HN -0.085 8.053 8.230 0.039 0.116 0.435 32 E N 0.258 120.483 120.200 0.042 0.000 2.065 32 E HA -0.315 4.069 4.350 0.056 0.000 0.201 32 E C 1.073 177.774 176.600 0.169 0.000 1.016 32 E CA 2.614 59.043 56.400 0.048 0.000 0.818 32 E CB -0.328 29.337 29.700 -0.057 0.000 0.749 32 E HN 0.318 8.657 8.360 0.020 0.033 0.453 33 H N -3.971 115.110 119.070 0.018 0.000 2.505 33 H HA 0.173 4.738 4.556 0.014 0.000 0.289 33 H C -0.536 174.802 175.328 0.016 0.000 1.052 33 H CA -1.015 55.043 56.048 0.016 0.000 1.156 33 H CB 0.373 30.143 29.762 0.015 0.000 1.507 33 H HN -0.370 7.977 8.280 0.111 0.000 0.548 34 C N -2.691 116.687 119.300 0.130 0.000 4.432 34 C HA -0.407 4.092 4.460 0.065 0.000 0.294 34 C C -0.602 174.431 174.990 0.071 0.000 1.398 34 C CA 1.435 60.499 59.018 0.077 0.000 1.988 34 C CB -1.796 25.976 27.740 0.054 0.000 1.251 34 C HN 0.051 8.118 8.230 0.124 0.237 0.791 35 E N -0.234 120.016 120.200 0.083 0.000 2.212 35 E HA 0.327 4.711 4.350 0.058 0.000 0.268 35 E C -1.967 174.664 176.600 0.051 0.000 0.902 35 E CA -2.967 53.474 56.400 0.068 0.000 0.779 35 E CB 1.829 31.580 29.700 0.084 0.000 1.172 35 E HN -0.401 7.900 8.360 0.096 0.116 0.409 36 P HA -0.070 4.371 4.420 0.035 0.000 0.266 36 P C -1.018 176.303 177.300 0.035 0.000 1.419 36 P CA -0.476 62.647 63.100 0.037 0.000 1.112 36 P CB -0.617 31.106 31.700 0.038 0.000 1.438 37 L N 7.434 128.676 121.223 0.032 0.000 2.919 37 L HA -0.179 4.420 4.340 0.030 -0.241 0.289 37 L C -0.399 176.489 176.870 0.030 0.000 1.050 37 L CA 0.930 55.787 54.840 0.029 0.000 1.071 37 L CB -0.765 41.309 42.059 0.024 0.000 1.499 37 L HN -0.158 8.091 8.230 0.032 0.000 0.443 38 T N 3.718 118.292 114.554 0.035 0.000 2.900 38 T HA 0.468 4.938 4.350 0.026 -0.105 0.295 38 T C -0.166 174.560 174.700 0.045 0.000 1.044 38 T CA -2.902 59.217 62.100 0.033 0.000 0.995 38 T CB 2.983 71.868 68.868 0.028 0.000 1.072 38 T HN -0.426 7.836 8.240 0.037 0.000 0.473 39 V N 5.145 125.086 119.914 0.046 0.000 2.742 39 V HA -0.397 4.004 4.120 0.115 -0.211 0.302 39 V C 0.133 176.265 176.094 0.064 0.000 1.133 39 V CA 2.304 64.647 62.300 0.073 0.000 1.284 39 V CB -0.385 31.471 31.823 0.055 0.000 0.850 39 V HN 0.008 8.215 8.190 0.028 0.000 0.494 40 S N 5.643 121.388 115.700 0.074 0.000 2.545 40 S HA -0.054 4.443 4.470 0.045 0.000 0.232 40 S C -0.238 174.394 174.600 0.053 0.000 1.070 40 S CA 0.774 59.007 58.200 0.054 0.000 0.923 40 S CB 1.587 64.814 63.200 0.045 0.000 0.806 40 S HN 0.100 8.355 8.310 0.098 0.114 0.506 41 K N -0.283 120.159 120.400 0.070 0.000 2.557 41 K HA 0.129 4.483 4.320 0.056 0.000 0.261 41 K C -2.678 173.981 176.600 0.099 0.000 0.932 41 K CA 0.033 56.359 56.287 0.065 0.000 0.829 41 K CB 2.667 35.193 32.500 0.043 0.000 1.358 41 K HN -0.945 7.360 8.250 0.091 0.000 0.430 42 I N 4.413 125.038 120.570 0.093 0.000 2.531 42 I HA 0.294 4.706 4.170 0.168 -0.141 0.283 42 I C -0.953 175.220 176.117 0.093 0.000 1.083 42 I CA -1.459 59.916 61.300 0.125 0.000 1.071 42 I CB 1.678 39.755 38.000 0.128 0.000 1.210 42 I HN 0.360 8.612 8.210 0.070 0.000 0.450 43 E N 5.440 125.694 120.200 0.089 0.000 2.820 43 E HA -0.253 4.125 4.350 0.048 0.000 0.251 43 E C -0.663 175.977 176.600 0.066 0.000 0.944 43 E CA 0.954 57.392 56.400 0.065 0.000 0.955 43 E CB 0.456 30.191 29.700 0.059 0.000 0.904 43 E HN 0.118 8.453 8.360 0.100 0.085 0.513 44 D N 5.171 125.600 120.400 0.048 0.000 2.435 44 D HA -0.115 4.554 4.640 0.049 0.000 0.230 44 D C -0.053 176.270 176.300 0.039 0.000 1.215 44 D CA 0.958 54.983 54.000 0.043 0.000 0.947 44 D CB -0.964 39.855 40.800 0.032 0.000 1.048 44 D HN 0.342 8.736 8.370 0.040 0.000 0.512 45 G N 4.102 112.930 108.800 0.047 0.000 2.977 45 G HA2 -0.136 3.846 3.960 0.037 0.000 0.211 45 G HA3 -0.136 3.843 3.960 0.032 0.000 0.211 45 G C -0.436 174.493 174.900 0.049 0.000 0.994 45 G CA -0.298 44.826 45.100 0.040 0.000 0.795 45 G HN -0.148 8.177 8.290 0.058 0.000 0.518 46 G N 0.845 109.685 108.800 0.067 0.000 2.803 46 G HA2 0.076 4.068 3.960 0.054 0.000 0.177 46 G HA3 0.076 4.209 3.960 0.097 -0.115 0.177 46 G C 0.374 175.344 174.900 0.118 0.000 1.629 46 G CA -0.073 45.076 45.100 0.082 0.000 1.077 46 G HN -0.743 7.590 8.290 0.071 0.000 0.556 47 K N -0.410 120.105 120.400 0.191 0.000 2.121 47 K HA 0.040 4.475 4.320 0.192 0.000 0.203 47 K C 2.233 178.977 176.600 0.241 0.000 1.041 47 K CA 1.490 57.935 56.287 0.263 0.000 0.969 47 K CB 0.276 33.068 32.500 0.487 0.000 0.799 47 K HN 0.316 8.590 8.250 0.213 0.104 0.456 48 A N -0.476 122.517 122.820 0.289 0.000 1.884 48 A HA -0.308 4.070 4.320 0.097 0.000 0.219 48 A C 1.878 179.522 177.584 0.100 0.000 1.197 48 A CA 3.156 55.300 52.037 0.178 0.000 0.637 48 A CB -0.890 18.272 19.000 0.270 0.000 0.827 48 A HN -0.324 7.942 8.150 0.388 0.117 0.450 49 A N -2.954 119.933 122.820 0.111 0.000 1.877 49 A HA -0.291 4.063 4.320 0.056 0.000 0.216 49 A C 2.411 180.030 177.584 0.058 0.000 1.186 49 A CA 2.401 54.481 52.037 0.072 0.000 0.620 49 A CB -0.658 18.384 19.000 0.070 0.000 0.822 49 A HN 0.080 8.315 8.150 0.142 0.000 0.443 50 L N -1.869 119.397 121.223 0.072 0.000 2.129 50 L HA -0.402 3.966 4.340 0.048 0.000 0.212 50 L C 1.958 178.857 176.870 0.048 0.000 1.087 50 L CA 2.428 57.304 54.840 0.060 0.000 0.757 50 L CB -0.306 41.797 42.059 0.073 0.000 0.896 50 L HN -0.394 7.891 8.230 0.091 0.000 0.434 51 S N -2.789 112.941 115.700 0.050 0.000 2.399 51 S HA -0.251 4.236 4.470 0.028 0.000 0.231 51 S C -0.083 174.522 174.600 0.009 0.000 1.022 51 S CA 2.348 60.562 58.200 0.024 0.000 0.983 51 S CB 0.606 63.807 63.200 0.002 0.000 0.803 51 S HN -0.287 7.946 8.310 0.067 0.118 0.480 52 Q N -4.272 115.534 119.800 0.010 0.000 2.481 52 Q HA -0.314 4.029 4.340 0.006 0.000 0.272 52 Q C -0.478 175.516 176.000 -0.010 0.000 1.157 52 Q CA 1.464 57.270 55.803 0.003 0.000 0.935 52 Q CB -1.952 26.790 28.738 0.007 0.000 1.338 52 Q HN -0.236 7.911 8.270 0.020 0.136 0.494 53 K N -5.474 114.911 120.400 -0.024 0.000 2.350 53 K HA 0.057 4.361 4.320 -0.027 0.000 0.196 53 K C -0.729 175.843 176.600 -0.047 0.000 1.084 53 K CA 0.596 56.861 56.287 -0.036 0.000 0.967 53 K CB 1.654 34.123 32.500 -0.051 0.000 0.950 53 K HN 0.039 8.249 8.250 -0.026 0.025 0.512 54 M N -3.037 116.529 119.600 -0.056 0.000 2.761 54 M HA 0.446 4.893 4.480 -0.054 0.000 0.305 54 M C -1.469 174.811 176.300 -0.033 0.000 1.235 54 M CA -0.811 54.452 55.300 -0.062 0.000 0.850 54 M CB 3.481 36.011 32.600 -0.116 0.000 1.744 54 M HN -0.471 7.787 8.290 -0.053 0.000 0.480 55 R N -2.556 117.931 120.500 -0.023 0.000 2.664 55 R HA 0.237 4.583 4.340 0.011 0.000 0.266 55 R C -1.496 174.808 176.300 0.007 0.000 1.046 55 R CA -0.663 55.437 56.100 -0.001 0.000 0.885 55 R CB 4.306 34.606 30.300 -0.000 0.000 1.254 55 R HN 0.303 8.554 8.270 -0.032 0.000 0.465 56 T N 1.053 115.620 114.554 0.022 0.000 2.642 56 T HA -0.227 4.258 4.350 0.036 -0.114 0.258 56 T C 0.402 175.111 174.700 0.016 0.000 1.022 56 T CA 2.269 64.385 62.100 0.027 0.000 1.266 56 T CB -0.445 68.442 68.868 0.032 0.000 0.987 56 T HN 0.342 8.598 8.240 0.027 0.000 0.518 57 G N 5.646 114.455 108.800 0.015 0.000 2.902 57 G HA2 -0.198 3.770 3.960 0.014 0.000 0.215 57 G HA3 -0.198 3.765 3.960 0.005 0.000 0.215 57 G C -1.615 173.287 174.900 0.004 0.000 0.976 57 G CA -0.250 44.855 45.100 0.009 0.000 0.794 57 G HN 0.162 8.463 8.290 0.018 0.000 0.557 58 D N 0.369 120.767 120.400 -0.002 0.000 2.312 58 D HA 0.023 4.657 4.640 -0.009 0.000 0.248 58 D C -1.747 174.551 176.300 -0.002 0.000 1.086 58 D CA -1.375 52.619 54.000 -0.010 0.000 0.948 58 D CB 1.910 42.692 40.800 -0.030 0.000 1.162 58 D HN -0.685 7.685 8.370 -0.001 0.000 0.446 59 E N 0.562 120.761 120.200 -0.001 0.000 2.092 59 E HA 0.289 4.803 4.350 0.012 -0.157 0.271 59 E C -1.517 175.082 176.600 -0.003 0.000 0.919 59 E CA -1.502 54.902 56.400 0.007 0.000 0.760 59 E CB 2.288 31.999 29.700 0.018 0.000 1.106 59 E HN -0.135 8.222 8.360 -0.005 0.000 0.408 60 L N 7.623 128.841 121.223 -0.007 0.000 2.260 60 L HA 0.048 4.371 4.340 -0.028 0.000 0.289 60 L C -0.932 175.932 176.870 -0.009 0.000 1.057 60 L CA -0.178 54.649 54.840 -0.022 0.000 0.811 60 L CB 0.729 42.763 42.059 -0.042 0.000 1.184 60 L HN -0.110 8.121 8.230 0.002 0.000 0.429 61 V N -2.585 117.327 119.914 -0.004 0.000 3.477 61 V HA 0.332 4.438 4.120 -0.024 0.000 0.297 61 V C -1.582 174.487 176.094 -0.042 0.000 1.433 61 V CA -1.102 61.190 62.300 -0.013 0.000 1.052 61 V CB 1.773 33.607 31.823 0.018 0.000 0.895 61 V HN -0.380 7.815 8.190 0.008 0.000 0.438 62 N N 0.757 119.432 118.700 -0.040 0.000 2.480 62 N HA 0.373 5.261 4.740 -0.075 -0.194 0.289 62 N C -2.318 173.154 175.510 -0.065 0.000 1.073 62 N CA -0.204 52.811 53.050 -0.058 0.000 0.885 62 N CB 3.349 41.806 38.487 -0.049 0.000 1.421 62 N HN -0.786 7.575 8.380 -0.031 0.000 0.503 63 I N 4.220 124.755 120.570 -0.059 0.000 2.389 63 I HA 0.254 4.381 4.170 -0.071 0.000 0.288 63 I C 0.021 176.122 176.117 -0.027 0.000 0.999 63 I CA -0.795 60.478 61.300 -0.044 0.000 1.129 63 I CB 2.493 40.491 38.000 -0.004 0.000 1.288 63 I HN 0.454 8.624 8.210 -0.066 0.000 0.444 64 N N 6.115 124.796 118.700 -0.031 0.000 2.714 64 N HA -0.352 4.411 4.740 0.003 -0.021 0.250 64 N C 0.055 175.573 175.510 0.014 0.000 1.117 64 N CA 1.726 54.784 53.050 0.013 0.000 0.719 64 N CB -0.963 37.567 38.487 0.071 0.000 1.081 64 N HN 1.211 9.465 8.380 -0.070 0.084 0.557 65 G N -5.963 102.826 108.800 -0.019 0.000 2.157 65 G HA2 -0.363 3.721 3.960 -0.035 0.000 0.248 65 G HA3 -0.363 3.592 3.960 -0.010 0.000 0.248 65 G C -0.635 174.249 174.900 -0.026 0.000 0.979 65 G CA 0.322 45.409 45.100 -0.022 0.000 0.650 65 G HN -0.305 7.979 8.290 -0.038 -0.017 0.529 66 T N 4.435 118.969 114.554 -0.034 0.000 2.753 66 T HA 0.354 4.678 4.350 -0.044 0.000 0.297 66 T C -2.227 172.409 174.700 -0.107 0.000 0.981 66 T CA -2.276 59.791 62.100 -0.056 0.000 0.956 66 T CB 0.562 69.403 68.868 -0.046 0.000 0.936 66 T HN -0.219 7.799 8.240 -0.031 0.204 0.463 67 P HA 0.131 4.625 4.420 -0.126 -0.150 0.269 67 P C -0.915 176.150 177.300 -0.390 0.000 1.263 67 P CA -0.525 62.475 63.100 -0.166 0.000 0.813 67 P CB -0.043 31.606 31.700 -0.085 0.000 0.868 68 L N 4.553 125.568 121.223 -0.347 0.000 2.475 68 L HA 0.041 3.926 4.340 -0.760 0.000 0.253 68 L C 1.230 177.811 176.870 -0.481 0.000 1.198 68 L CA -1.122 53.420 54.840 -0.498 0.000 0.814 68 L CB 0.790 42.718 42.059 -0.218 0.000 1.134 68 L HN 0.229 8.234 8.230 -0.206 0.102 0.478 69 Y N 0.288 120.592 120.300 0.006 0.000 2.734 69 Y HA 0.132 4.683 4.550 0.001 0.000 0.278 69 Y C 0.772 176.675 175.900 0.005 0.000 1.108 69 Y CA -0.972 57.130 58.100 0.004 0.000 1.211 69 Y CB -1.066 37.395 38.460 0.003 0.000 1.182 69 Y HN 0.295 8.357 8.280 -0.363 0.000 0.547 70 G N -0.003 108.839 108.800 0.070 0.000 2.284 70 G HA2 -0.406 3.575 3.960 0.035 0.000 0.230 70 G HA3 -0.406 3.596 3.960 0.070 0.000 0.230 70 G C 0.755 175.681 174.900 0.043 0.000 1.021 70 G CA -0.328 44.805 45.100 0.055 0.000 0.619 70 G HN -0.181 8.038 8.290 0.005 0.074 0.510 71 S N -1.155 114.580 115.700 0.059 0.000 2.563 71 S HA -0.059 4.435 4.470 0.039 0.000 0.269 71 S C 0.130 174.737 174.600 0.012 0.000 1.364 71 S CA -0.013 58.212 58.200 0.041 0.000 1.010 71 S CB 0.682 63.920 63.200 0.064 0.000 0.877 71 S HN -0.296 7.973 8.310 0.098 0.100 0.549 72 R N 2.604 123.104 120.500 0.001 0.000 2.076 72 R HA -0.031 4.309 4.340 -0.000 0.000 0.203 72 R C 1.566 177.862 176.300 -0.008 0.000 1.229 72 R CA 1.906 58.001 56.100 -0.007 0.000 1.094 72 R CB 0.068 30.352 30.300 -0.027 0.000 0.991 72 R HN 0.284 8.554 8.270 0.001 0.000 0.471 73 Q N -0.967 118.826 119.800 -0.012 0.000 1.954 73 Q HA -0.462 3.869 4.340 -0.016 0.000 0.215 73 Q C 1.999 177.996 176.000 -0.005 0.000 1.026 73 Q CA 3.221 59.018 55.803 -0.010 0.000 0.881 73 Q CB -0.998 27.737 28.738 -0.006 0.000 0.977 73 Q HN 0.338 8.599 8.270 -0.016 0.000 0.416 74 E N -0.583 119.618 120.200 0.001 0.000 2.197 74 E HA -0.462 3.889 4.350 0.001 0.000 0.205 74 E C 1.846 178.440 176.600 -0.011 0.000 1.029 74 E CA 2.771 59.170 56.400 -0.002 0.000 0.828 74 E CB -0.304 29.395 29.700 -0.001 0.000 0.737 74 E HN 0.234 8.599 8.360 0.008 0.000 0.464 75 A N -0.599 122.215 122.820 -0.010 0.000 1.824 75 A HA -0.347 3.970 4.320 -0.004 0.000 0.215 75 A C 1.831 179.427 177.584 0.020 0.000 1.209 75 A CA 2.976 55.015 52.037 0.005 0.000 0.614 75 A CB -0.609 18.399 19.000 0.015 0.000 0.852 75 A HN -0.267 7.760 8.150 -0.009 0.118 0.447 76 L N -2.242 118.987 121.223 0.011 0.000 2.089 76 L HA -0.503 3.827 4.340 -0.016 0.000 0.213 76 L C 2.821 179.678 176.870 -0.021 0.000 1.079 76 L CA 3.037 57.869 54.840 -0.014 0.000 0.758 76 L CB -0.433 41.607 42.059 -0.031 0.000 0.891 76 L HN -0.581 7.654 8.230 0.008 0.000 0.433 77 I N -1.682 118.879 120.570 -0.015 0.000 2.252 77 I HA -0.512 3.643 4.170 -0.026 0.000 0.245 77 I C 1.884 177.992 176.117 -0.014 0.000 1.102 77 I CA 3.970 65.259 61.300 -0.018 0.000 1.385 77 I CB -0.117 37.875 38.000 -0.012 0.000 1.064 77 I HN 0.284 8.469 8.210 -0.011 0.019 0.414 78 L N -2.071 119.150 121.223 -0.003 0.000 2.189 78 L HA -0.392 3.943 4.340 -0.008 0.000 0.214 78 L C 0.866 177.743 176.870 0.011 0.000 1.097 78 L CA 2.957 57.798 54.840 0.002 0.000 0.764 78 L CB -0.050 42.014 42.059 0.009 0.000 0.900 78 L HN -0.286 7.752 8.230 -0.000 0.192 0.436 79 I N -3.947 116.642 120.570 0.031 0.000 2.296 79 I HA -0.546 3.700 4.170 0.127 0.000 0.242 79 I C 1.314 177.448 176.117 0.029 0.000 1.087 79 I CA 3.172 64.517 61.300 0.074 0.000 1.393 79 I CB -0.110 37.924 38.000 0.057 0.000 1.093 79 I HN -0.989 7.081 8.210 0.021 0.153 0.421 80 K N 1.320 121.707 120.400 -0.022 0.000 2.184 80 K HA -0.360 3.928 4.320 -0.053 0.000 0.210 80 K C 1.318 177.874 176.600 -0.073 0.000 1.048 80 K CA 2.693 58.951 56.287 -0.048 0.000 0.931 80 K CB -0.493 31.977 32.500 -0.050 0.000 0.718 80 K HN -0.576 7.658 8.250 -0.027 0.000 0.465 81 G N -0.332 108.408 108.800 -0.100 0.000 4.486 81 G HA2 0.178 4.025 3.960 -0.188 0.000 0.306 81 G HA3 0.178 4.020 3.960 -0.196 0.000 0.306 81 G C -0.577 174.100 174.900 -0.373 0.000 1.331 81 G CA -0.855 44.124 45.100 -0.202 0.000 1.113 81 G HN -0.605 7.619 8.290 -0.077 0.020 0.594 82 S N 0.635 116.217 115.700 -0.196 0.000 2.633 82 S HA -0.129 4.236 4.470 -0.175 0.000 0.257 82 S C -1.097 173.284 174.600 -0.365 0.000 1.265 82 S CA 0.279 58.408 58.200 -0.118 0.000 0.980 82 S CB 1.569 65.021 63.200 0.419 0.000 1.017 82 S HN -0.159 8.041 8.310 -0.071 0.067 0.577 83 F N -1.583 118.525 119.950 0.265 0.000 2.679 83 F HA 0.332 4.936 4.527 0.129 0.000 0.341 83 F C 0.953 176.910 175.800 0.261 0.000 1.095 83 F CA -1.930 56.184 58.000 0.190 0.000 1.004 83 F CB 1.640 40.718 39.000 0.129 0.000 1.388 83 F HN -0.110 8.414 8.300 0.373 0.000 0.505 84 R N -0.904 119.837 120.500 0.402 0.000 2.226 84 R HA -0.274 4.184 4.340 0.198 0.000 0.246 84 R C -1.062 175.469 176.300 0.386 0.000 1.161 84 R CA 2.375 58.642 56.100 0.278 0.000 0.997 84 R CB -0.437 29.969 30.300 0.177 0.000 0.870 84 R HN 0.299 8.822 8.270 0.421 0.000 0.465 85 I N -4.987 115.829 120.570 0.410 0.000 2.619 85 I HA 0.072 4.568 4.170 0.391 -0.091 0.292 85 I C -1.668 174.571 176.117 0.202 0.000 1.100 85 I CA -1.375 60.113 61.300 0.312 0.000 1.043 85 I CB 2.570 40.664 38.000 0.156 0.000 1.239 85 I HN -0.661 7.737 8.210 0.421 0.065 0.420 86 L N 6.100 127.245 121.223 -0.129 0.000 2.346 86 L HA 0.504 4.978 4.340 -0.096 -0.191 0.276 86 L C -1.719 174.991 176.870 -0.266 0.000 1.006 86 L CA -1.082 53.559 54.840 -0.331 0.000 0.817 86 L CB 4.036 45.470 42.059 -1.042 0.000 1.272 86 L HN 0.348 8.449 8.230 -0.215 0.000 0.421 87 K N 5.597 125.897 120.400 -0.166 0.000 2.450 87 K HA 0.353 4.696 4.320 -0.154 -0.115 0.257 87 K C -1.693 174.818 176.600 -0.148 0.000 0.953 87 K CA -0.716 55.490 56.287 -0.135 0.000 0.844 87 K CB 1.216 33.676 32.500 -0.067 0.000 1.103 87 K HN -0.164 8.211 8.250 -0.114 -0.194 0.429 88 L N 2.390 123.505 121.223 -0.180 0.000 2.388 88 L HA 0.924 5.414 4.340 -0.134 -0.230 0.264 88 L C -1.332 175.468 176.870 -0.117 0.000 0.998 88 L CA -1.722 53.014 54.840 -0.173 0.000 0.817 88 L CB 4.117 46.001 42.059 -0.291 0.000 1.338 88 L HN 0.076 8.192 8.230 -0.189 0.000 0.414 89 I N 1.472 122.001 120.570 -0.069 0.000 2.448 89 I HA 0.225 4.538 4.170 -0.002 -0.144 0.281 89 I C -1.596 174.543 176.117 0.036 0.000 1.027 89 I CA -0.901 60.401 61.300 0.004 0.000 1.111 89 I CB 2.135 40.158 38.000 0.039 0.000 1.236 89 I HN 0.072 8.239 8.210 -0.071 0.000 0.452 90 V N 4.481 124.402 119.914 0.011 0.000 2.472 90 V HA 0.864 5.202 4.120 0.001 -0.217 0.290 90 V C -1.308 174.779 176.094 -0.010 0.000 1.037 90 V CA -2.763 59.533 62.300 -0.006 0.000 0.908 90 V CB 2.255 34.049 31.823 -0.050 0.000 0.985 90 V HN -0.059 8.126 8.190 -0.008 0.000 0.454 91 R N 3.017 123.486 120.500 -0.052 0.000 2.338 91 R HA 0.927 5.347 4.340 -0.280 -0.247 0.317 91 R C -0.495 175.777 176.300 -0.047 0.000 0.968 91 R CA -2.116 53.877 56.100 -0.178 0.000 0.849 91 R CB 1.679 31.781 30.300 -0.331 0.000 1.128 91 R HN 0.276 8.534 8.270 -0.020 0.000 0.448 92 R N 2.926 123.390 120.500 -0.060 0.000 2.393 92 R HA 0.482 4.812 4.340 -0.017 0.000 0.315 92 R C -0.556 175.667 176.300 -0.130 0.000 0.952 92 R CA -2.118 53.951 56.100 -0.051 0.000 0.842 92 R CB 2.316 32.577 30.300 -0.066 0.000 1.163 92 R HN 0.086 8.287 8.270 -0.114 0.000 0.450 93 R N 4.781 125.175 120.500 -0.177 0.000 3.688 93 R HA -0.019 3.702 4.340 -1.032 0.000 0.194 93 R C -0.716 175.370 176.300 -0.357 0.000 1.677 93 R CA -0.791 54.984 56.100 -0.542 0.000 1.351 93 R CB -1.679 28.348 30.300 -0.454 0.000 1.338 93 R HN 0.409 8.645 8.270 -0.056 0.000 0.731 94 N N 4.217 122.741 118.700 -0.293 0.000 2.292 94 N HA -0.230 4.425 4.740 -0.142 0.000 0.258 94 N C -1.364 174.034 175.510 -0.187 0.000 1.261 94 N CA 1.490 54.427 53.050 -0.188 0.000 0.845 94 N CB 0.310 38.709 38.487 -0.147 0.000 1.064 94 N HN -0.069 8.081 8.380 -0.305 0.047 0.471 95 S N 1.052 116.675 115.700 -0.128 0.000 2.565 95 S HA 0.146 4.551 4.470 -0.108 0.000 0.269 95 S C -0.961 173.597 174.600 -0.071 0.000 1.153 95 S CA -0.145 57.992 58.200 -0.105 0.000 0.835 95 S CB 1.543 64.677 63.200 -0.109 0.000 1.122 95 S HN -0.173 8.074 8.310 -0.106 0.000 0.462 96 G N 3.514 112.280 108.800 -0.057 0.000 3.145 96 G HA2 -0.108 3.830 3.960 -0.037 0.000 0.195 96 G HA3 -0.108 3.828 3.960 -0.040 0.000 0.195 96 G C -2.029 172.849 174.900 -0.035 0.000 2.278 96 G CA 0.857 45.932 45.100 -0.042 0.000 1.441 96 G HN 0.399 8.654 8.290 -0.059 0.000 0.452 97 P HA 0.169 4.575 4.420 -0.024 0.000 0.226 97 P C -0.831 176.452 177.300 -0.029 0.000 1.153 97 P CA 0.125 63.208 63.100 -0.029 0.000 0.777 97 P CB 0.173 31.856 31.700 -0.028 0.000 0.794 98 S N -0.243 115.435 115.700 -0.036 0.000 2.523 98 S HA 0.070 4.522 4.470 -0.029 0.000 0.275 98 S C 1.186 175.768 174.600 -0.029 0.000 1.281 98 S CA -0.209 57.970 58.200 -0.035 0.000 1.050 98 S CB 0.665 63.838 63.200 -0.046 0.000 0.937 98 S HN -0.470 7.759 8.310 -0.043 0.055 0.492 99 S N 6.581 122.268 115.700 -0.022 0.000 2.343 99 S HA -0.110 4.349 4.470 -0.017 0.000 0.219 99 S C 0.567 175.156 174.600 -0.018 0.000 1.033 99 S CA 1.538 59.727 58.200 -0.018 0.000 1.014 99 S CB 0.194 63.386 63.200 -0.013 0.000 0.915 99 S HN 0.443 8.741 8.310 -0.020 0.000 0.435 100 G N 0.000 108.790 108.800 -0.017 0.000 5.446 100 G HA2 0.000 nan 3.960 nan 0.000 0.244 100 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 100 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 100 G HN 0.000 8.280 8.290 -0.017 0.000 0.925