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 2d8s_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTSI TPSSQDICRI CHCEGDDESP LITPCHCTGS LHFVHQACLQ DATA SEQUENCE QWIKSSDTRC CELCKYEFIM ETKLSGPSSG 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 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 S N 5.954 121.655 115.700 0.001 0.000 2.930 2 S HA 0.015 4.486 4.470 0.002 0.000 0.257 2 S C -1.060 173.541 174.600 0.002 0.000 1.208 2 S CA 0.110 58.311 58.200 0.001 0.000 1.233 2 S CB 0.224 63.425 63.200 0.002 0.000 0.900 2 S HN 0.182 8.493 8.310 0.001 0.000 0.472 3 S N 1.518 117.219 115.700 0.001 0.000 2.575 3 S HA 0.158 4.629 4.470 0.002 0.000 0.278 3 S C -0.309 174.292 174.600 0.001 0.000 1.139 3 S CA 0.118 58.319 58.200 0.001 0.000 0.954 3 S CB 1.678 64.879 63.200 0.001 0.000 1.054 3 S HN -0.460 7.729 8.310 0.001 0.122 0.483 4 G N 2.376 111.177 108.800 0.001 0.000 2.535 4 G HA2 0.123 4.084 3.960 0.001 0.000 0.303 4 G HA3 0.123 4.084 3.960 0.002 0.000 0.303 4 G C -0.889 174.012 174.900 0.001 0.000 1.237 4 G CA -0.671 44.429 45.100 0.001 0.000 0.986 4 G HN -0.029 8.262 8.290 0.002 0.000 0.494 5 S N -0.348 115.352 115.700 -0.000 0.000 2.462 5 S HA 0.176 4.645 4.470 -0.001 0.000 0.294 5 S C -0.618 173.981 174.600 -0.002 0.000 1.144 5 S CA -0.138 58.062 58.200 -0.001 0.000 1.088 5 S CB -0.071 63.128 63.200 -0.002 0.000 1.009 5 S HN -0.090 8.220 8.310 0.000 0.000 0.484 6 S N 3.506 119.205 115.700 -0.002 0.000 2.578 6 S HA 0.202 4.669 4.470 -0.005 0.000 0.285 6 S C -1.131 173.467 174.600 -0.003 0.000 1.126 6 S CA 0.813 59.011 58.200 -0.003 0.000 0.878 6 S CB 0.509 63.709 63.200 -0.001 0.000 1.091 6 S HN 0.139 8.448 8.310 -0.002 0.000 0.450 7 G N 1.677 110.474 108.800 -0.005 0.000 2.871 7 G HA2 0.188 4.147 3.960 -0.003 0.000 0.282 7 G HA3 0.188 4.145 3.960 -0.005 0.000 0.282 7 G C -1.852 173.044 174.900 -0.006 0.000 1.212 7 G CA 0.274 45.371 45.100 -0.005 0.000 0.812 7 G HN 0.072 8.357 8.290 -0.007 0.000 0.547 8 T N -0.368 114.183 114.554 -0.006 0.000 2.738 8 T HA 0.266 4.612 4.350 -0.008 0.000 0.298 8 T C -0.562 174.130 174.700 -0.012 0.000 0.962 8 T CA -0.032 62.064 62.100 -0.008 0.000 0.972 8 T CB -0.098 68.767 68.868 -0.004 0.000 0.928 8 T HN -0.062 8.175 8.240 -0.005 0.000 0.474 9 S N 4.969 120.658 115.700 -0.019 0.000 2.625 9 S HA 0.268 4.726 4.470 -0.020 0.000 0.271 9 S C -1.558 173.020 174.600 -0.038 0.000 1.161 9 S CA -0.272 57.913 58.200 -0.025 0.000 0.820 9 S CB 1.741 64.926 63.200 -0.026 0.000 1.137 9 S HN 0.206 8.503 8.310 -0.020 0.000 0.470 10 I N 1.733 122.278 120.570 -0.041 0.000 2.607 10 I HA 0.156 4.277 4.170 -0.081 0.000 0.290 10 I C -0.752 175.331 176.117 -0.056 0.000 1.129 10 I CA 0.098 61.364 61.300 -0.056 0.000 1.042 10 I CB 2.149 40.126 38.000 -0.038 0.000 1.242 10 I HN 0.056 8.246 8.210 -0.032 0.000 0.421 11 T N 8.141 122.646 114.554 -0.083 0.000 2.902 11 T HA 0.159 4.478 4.350 -0.052 0.000 0.301 11 T C -1.314 173.367 174.700 -0.031 0.000 1.012 11 T CA -0.753 61.310 62.100 -0.062 0.000 1.151 11 T CB -0.068 68.749 68.868 -0.084 0.000 0.946 11 T HN 0.046 8.211 8.240 -0.124 0.000 0.542 12 P HA 0.118 4.535 4.420 -0.004 0.000 0.275 12 P C -0.182 177.124 177.300 0.010 0.000 1.270 12 P CA -0.713 62.385 63.100 -0.004 0.000 0.791 12 P CB 0.637 32.335 31.700 -0.003 0.000 1.089 13 S N -0.461 115.250 115.700 0.019 0.000 2.994 13 S HA 0.064 4.565 4.470 0.053 0.000 0.247 13 S C -0.073 174.544 174.600 0.030 0.000 1.323 13 S CA 0.223 58.445 58.200 0.037 0.000 1.246 13 S CB -1.741 61.483 63.200 0.041 0.000 0.994 13 S HN 0.187 8.505 8.310 0.014 0.000 0.484 14 S N 1.363 117.075 115.700 0.021 0.000 2.388 14 S HA -0.114 4.363 4.470 0.010 0.000 0.223 14 S C -0.195 174.413 174.600 0.014 0.000 1.034 14 S CA 1.305 59.513 58.200 0.013 0.000 0.963 14 S CB 0.620 63.824 63.200 0.007 0.000 0.827 14 S HN -0.248 7.969 8.310 0.019 0.105 0.481 15 Q N 1.156 120.970 119.800 0.022 0.000 2.345 15 Q HA 0.186 4.529 4.340 0.005 0.000 0.275 15 Q C -1.524 174.502 176.000 0.043 0.000 1.063 15 Q CA -0.704 55.110 55.803 0.019 0.000 0.819 15 Q CB 2.341 31.087 28.738 0.014 0.000 1.356 15 Q HN -0.462 7.825 8.270 0.027 0.000 0.418 16 D N 3.552 123.964 120.400 0.019 0.000 2.325 16 D HA 0.194 4.943 4.640 0.182 0.000 0.251 16 D C -0.841 175.500 176.300 0.069 0.000 1.196 16 D CA 0.286 54.316 54.000 0.049 0.000 0.866 16 D CB 0.390 41.066 40.800 -0.208 0.000 1.101 16 D HN 0.113 8.471 8.370 -0.021 0.000 0.476 17 I N -3.033 117.623 120.570 0.143 0.000 3.095 17 I HA 0.230 4.454 4.170 0.091 0.000 0.310 17 I C -1.070 175.086 176.117 0.066 0.000 1.196 17 I CA -2.556 58.803 61.300 0.099 0.000 0.985 17 I CB 2.736 40.785 38.000 0.081 0.000 1.250 17 I HN -0.461 7.869 8.210 0.200 0.000 0.446 18 C N 2.255 121.489 119.300 -0.111 0.000 2.624 18 C HA -0.093 4.421 4.460 -0.311 -0.241 0.396 18 C C 2.046 176.934 174.990 -0.169 0.000 1.305 18 C CA 1.020 59.841 59.018 -0.327 0.000 1.728 18 C CB 1.200 28.478 27.740 -0.769 0.000 2.628 18 C HN 0.003 8.165 8.230 -0.114 0.000 0.622 19 R N 5.645 125.990 120.500 -0.260 0.000 2.335 19 R HA 0.154 4.502 4.340 0.014 0.000 0.210 19 R C -0.487 175.530 176.300 -0.471 0.000 0.892 19 R CA 1.611 57.578 56.100 -0.222 0.000 1.048 19 R CB 0.401 30.564 30.300 -0.228 0.000 1.067 19 R HN 0.472 8.551 8.270 -0.318 0.000 0.524 20 I N -1.525 118.753 120.570 -0.488 0.000 2.685 20 I HA -0.030 3.942 4.170 -0.329 0.000 0.251 20 I C 0.616 176.436 176.117 -0.494 0.000 1.102 20 I CA 2.169 63.229 61.300 -0.400 0.000 1.442 20 I CB 1.512 39.387 38.000 -0.210 0.000 1.194 20 I HN -0.560 7.390 8.210 -0.433 0.000 0.448 21 C N -2.705 116.342 119.300 -0.421 0.000 2.674 21 C HA -0.083 4.268 4.460 -0.183 0.000 0.276 21 C C -0.386 174.494 174.990 -0.182 0.000 1.300 21 C CA -1.447 57.425 59.018 -0.244 0.000 1.732 21 C CB 0.607 28.293 27.740 -0.089 0.000 2.076 21 C HN -0.708 7.279 8.230 -0.406 0.000 0.548 22 H N -2.732 116.283 119.070 -0.092 0.000 2.819 22 H HA -0.329 4.411 4.556 -0.079 -0.231 0.323 22 H C -1.294 174.020 175.328 -0.024 0.000 1.243 22 H CA 0.510 56.522 56.048 -0.060 0.000 1.163 22 H CB -2.577 27.166 29.762 -0.032 0.000 1.493 22 H HN 0.013 8.029 8.280 -0.440 0.000 0.434 23 C N -1.819 117.514 119.300 0.056 0.000 2.971 23 C HA 0.233 4.755 4.460 0.105 0.000 0.310 23 C C -0.563 174.525 174.990 0.163 0.000 1.285 23 C CA -2.211 56.878 59.018 0.120 0.000 1.593 23 C CB 3.414 31.251 27.740 0.163 0.000 2.076 23 C HN -0.092 8.097 8.230 -0.067 0.000 0.472 24 E N -0.380 119.906 120.200 0.143 0.000 2.413 24 E HA -0.193 4.226 4.350 0.114 0.000 0.263 24 E C 0.258 176.971 176.600 0.187 0.000 1.015 24 E CA 0.729 57.205 56.400 0.128 0.000 0.916 24 E CB 0.648 30.388 29.700 0.066 0.000 0.947 24 E HN 0.086 8.512 8.360 0.111 0.000 0.440 25 G N 2.731 111.634 108.800 0.172 0.000 2.334 25 G HA2 -0.183 4.017 3.960 0.207 0.000 0.261 25 G HA3 -0.183 3.840 3.960 0.105 0.000 0.261 25 G C -1.202 173.670 174.900 -0.046 0.000 1.257 25 G CA -0.271 44.898 45.100 0.114 0.000 0.935 25 G HN 0.332 8.698 8.290 0.127 0.000 0.480 26 D N 7.134 127.421 120.400 -0.188 0.000 2.332 26 D HA 0.118 4.709 4.640 -0.081 0.000 0.252 26 D C 0.199 176.432 176.300 -0.111 0.000 1.050 26 D CA -1.121 52.796 54.000 -0.138 0.000 0.970 26 D CB 2.866 43.565 40.800 -0.168 0.000 1.141 26 D HN -0.594 7.456 8.370 -0.409 0.075 0.485 27 D N -0.331 120.026 120.400 -0.072 0.000 2.149 27 D HA -0.257 4.356 4.640 -0.044 0.000 0.198 27 D C 0.002 176.267 176.300 -0.057 0.000 0.990 27 D CA 2.684 56.653 54.000 -0.052 0.000 0.839 27 D CB 0.031 40.809 40.800 -0.037 0.000 0.948 27 D HN 0.203 8.536 8.370 -0.063 0.000 0.460 28 E N -2.646 117.511 120.200 -0.072 0.000 2.190 28 E HA -0.016 4.308 4.350 -0.044 0.000 0.191 28 E C -0.601 175.944 176.600 -0.093 0.000 0.978 28 E CA 1.244 57.605 56.400 -0.064 0.000 0.839 28 E CB 0.574 30.242 29.700 -0.053 0.000 0.787 28 E HN 0.142 8.442 8.360 -0.080 0.013 0.473 29 S N -3.352 112.242 115.700 -0.177 0.000 2.383 29 S HA 0.430 4.808 4.470 -0.155 0.000 0.227 29 S C -1.904 172.463 174.600 -0.388 0.000 1.261 29 S CA -3.363 54.659 58.200 -0.298 0.000 1.262 29 S CB 0.434 63.353 63.200 -0.469 0.000 0.992 29 S HN -0.336 7.781 8.310 -0.187 0.080 0.491 30 P HA 0.016 4.414 4.420 -0.049 -0.008 0.271 30 P C -1.115 176.240 177.300 0.093 0.000 1.218 30 P CA -0.564 62.514 63.100 -0.036 0.000 0.780 30 P CB 1.197 32.882 31.700 -0.025 0.000 0.901 31 L N 0.437 121.745 121.223 0.141 0.000 2.600 31 L HA -0.175 4.312 4.340 0.245 0.000 0.278 31 L C 0.315 177.238 176.870 0.088 0.000 1.139 31 L CA 0.189 55.124 54.840 0.158 0.000 0.933 31 L CB -1.551 40.566 42.059 0.096 0.000 1.266 31 L HN -0.045 8.245 8.230 0.100 0.000 0.471 32 I N 0.585 121.219 120.570 0.107 0.000 2.693 32 I HA 0.439 4.649 4.170 0.068 0.000 0.303 32 I C -0.966 175.224 176.117 0.121 0.000 1.025 32 I CA -2.095 59.257 61.300 0.087 0.000 1.086 32 I CB 3.187 41.226 38.000 0.064 0.000 1.268 32 I HN -0.244 8.038 8.210 0.121 0.000 0.440 33 T N 0.117 114.753 114.554 0.137 0.000 2.727 33 T HA 0.456 4.928 4.350 0.204 0.000 0.295 33 T C -0.059 174.721 174.700 0.132 0.000 0.915 33 T CA -3.535 58.663 62.100 0.163 0.000 1.066 33 T CB 0.210 69.171 68.868 0.155 0.000 0.891 33 T HN 0.129 8.435 8.240 0.110 0.000 0.516 34 P HA 0.066 4.571 4.420 0.142 0.000 0.230 34 P C -1.197 176.376 177.300 0.456 0.000 1.158 34 P CA 0.784 63.954 63.100 0.116 0.000 0.769 34 P CB 0.549 31.999 31.700 -0.417 0.000 0.807 35 C N -6.241 113.256 119.300 0.328 0.000 3.293 35 C HA 0.290 4.878 4.460 0.213 0.000 0.362 35 C C -0.820 174.155 174.990 -0.025 0.000 1.539 35 C CA -2.346 56.823 59.018 0.252 0.000 1.201 35 C CB 2.075 30.103 27.740 0.479 0.000 1.770 35 C HN -0.771 7.535 8.230 0.221 0.057 0.440 36 H N -0.357 118.568 119.070 -0.243 0.000 2.321 36 H HA -0.206 4.244 4.556 -0.175 0.000 0.300 36 H C 0.354 175.579 175.328 -0.172 0.000 1.087 36 H CA 1.809 57.734 56.048 -0.204 0.000 1.319 36 H CB -0.223 29.406 29.762 -0.222 0.000 1.379 36 H HN 0.189 8.439 8.280 -0.051 0.000 0.501 37 C N 2.634 121.178 119.300 -1.260 0.000 2.067 37 C HA -0.232 3.504 4.460 -1.207 0.000 0.397 37 C C -0.096 174.533 174.990 -0.602 0.000 1.545 37 C CA 1.268 59.620 59.018 -1.109 0.000 1.460 37 C CB -1.334 25.661 27.740 -1.242 0.000 2.591 37 C HN 0.328 7.877 8.230 -1.135 0.000 0.585 38 T N 3.013 117.345 114.554 -0.371 0.000 2.838 38 T HA 0.078 4.404 4.350 -0.041 0.000 0.292 38 T C 0.244 174.907 174.700 -0.061 0.000 1.113 38 T CA -0.908 61.128 62.100 -0.107 0.000 1.008 38 T CB 1.688 70.555 68.868 -0.002 0.000 1.259 38 T HN -0.261 7.746 8.240 -0.388 0.000 0.520 39 G N 4.156 113.024 108.800 0.112 0.000 5.064 39 G HA2 -0.311 3.749 3.960 0.168 0.000 0.277 39 G HA3 -0.311 3.663 3.960 0.024 0.000 0.277 39 G C -0.070 174.868 174.900 0.063 0.000 1.580 39 G CA 0.019 45.182 45.100 0.105 0.000 1.109 39 G HN 0.420 8.897 8.290 0.312 0.000 0.695 40 S N 1.988 117.632 115.700 -0.094 0.000 2.680 40 S HA -0.076 4.359 4.470 -0.058 0.000 0.249 40 S C 0.899 175.251 174.600 -0.413 0.000 1.358 40 S CA 0.109 58.221 58.200 -0.147 0.000 0.963 40 S CB 0.299 63.428 63.200 -0.118 0.000 0.984 40 S HN -0.263 7.988 8.310 -0.099 0.000 0.584 41 L N -0.252 120.778 121.223 -0.322 0.000 2.912 41 L HA -0.073 3.981 4.340 -0.478 0.000 0.246 41 L C -0.581 175.907 176.870 -0.637 0.000 1.371 41 L CA -0.760 53.824 54.840 -0.426 0.000 1.196 41 L CB -3.518 38.459 42.059 -0.136 0.000 1.596 41 L HN 0.162 8.286 8.230 -0.178 0.000 0.429 42 H N 0.468 118.878 119.070 -1.098 0.000 2.645 42 H HA 0.005 4.244 4.556 -0.528 0.000 0.300 42 H C -1.001 173.918 175.328 -0.681 0.000 1.065 42 H CA 0.504 56.097 56.048 -0.759 0.000 1.173 42 H CB 0.007 29.432 29.762 -0.562 0.000 1.383 42 H HN -0.285 7.118 8.280 -1.272 0.115 0.566 43 F N -0.769 119.121 119.950 -0.099 0.000 2.293 43 F HA 0.267 4.874 4.527 -0.080 -0.129 0.370 43 F C -1.585 174.108 175.800 -0.179 0.000 1.090 43 F CA -2.760 55.180 58.000 -0.101 0.000 1.133 43 F CB -0.750 38.221 39.000 -0.047 0.000 1.360 43 F HN -0.388 7.284 8.300 -0.844 0.122 0.489 44 V N -3.537 116.304 119.914 -0.122 0.000 2.966 44 V HA 0.498 4.455 4.120 -0.272 0.000 0.317 44 V C -1.082 174.983 176.094 -0.049 0.000 1.070 44 V CA -2.921 59.253 62.300 -0.209 0.000 1.008 44 V CB 2.880 34.491 31.823 -0.354 0.000 1.070 44 V HN -0.363 7.742 8.190 -0.141 0.000 0.457 45 H N 1.455 120.478 119.070 -0.078 0.000 2.683 45 H HA 0.053 4.593 4.556 -0.027 0.000 0.339 45 H C 1.014 176.314 175.328 -0.047 0.000 1.081 45 H CA -0.112 55.909 56.048 -0.045 0.000 1.432 45 H CB 1.174 30.916 29.762 -0.034 0.000 1.462 45 H HN -0.079 8.088 8.280 -0.189 0.000 0.557 46 Q N 7.041 126.899 119.800 0.097 0.000 2.118 46 Q HA -0.506 3.854 4.340 0.034 0.000 0.211 46 Q C 0.653 176.682 176.000 0.047 0.000 0.998 46 Q CA 3.864 59.695 55.803 0.047 0.000 0.872 46 Q CB -0.145 28.610 28.738 0.029 0.000 0.925 46 Q HN 0.374 8.701 8.270 0.095 0.000 0.414 47 A N -1.782 121.071 122.820 0.055 0.000 1.832 47 A HA -0.177 4.170 4.320 0.045 0.000 0.214 47 A C 2.238 179.861 177.584 0.064 0.000 1.204 47 A CA 2.603 54.672 52.037 0.052 0.000 0.606 47 A CB -1.238 17.785 19.000 0.038 0.000 0.849 47 A HN 0.001 8.179 8.150 0.054 0.005 0.445 48 C N -0.641 118.709 119.300 0.084 0.000 2.369 48 C HA -0.429 4.068 4.460 0.062 0.000 0.273 48 C C 1.978 176.999 174.990 0.051 0.000 1.172 48 C CA 3.892 62.945 59.018 0.058 0.000 1.791 48 C CB -2.473 25.280 27.740 0.022 0.000 2.086 48 C HN 0.148 8.453 8.230 0.126 0.000 0.459 49 L N -1.078 120.147 121.223 0.003 0.000 2.085 49 L HA -0.567 3.693 4.340 -0.134 0.000 0.218 49 L C 1.517 178.471 176.870 0.141 0.000 1.080 49 L CA 3.362 58.187 54.840 -0.025 0.000 0.776 49 L CB -0.427 41.582 42.059 -0.083 0.000 0.891 49 L HN 0.301 8.530 8.230 -0.001 0.001 0.437 50 Q N -2.415 117.458 119.800 0.122 0.000 1.948 50 Q HA -0.487 3.953 4.340 0.167 0.000 0.205 50 Q C 2.248 178.338 176.000 0.150 0.000 0.992 50 Q CA 3.430 59.316 55.803 0.138 0.000 0.849 50 Q CB -0.735 28.056 28.738 0.089 0.000 0.918 50 Q HN 0.221 8.424 8.270 0.084 0.117 0.421 51 Q N -0.585 119.282 119.800 0.111 0.000 2.165 51 Q HA -0.419 3.954 4.340 0.055 0.000 0.215 51 Q C 2.034 178.102 176.000 0.114 0.000 1.010 51 Q CA 3.202 59.058 55.803 0.088 0.000 0.896 51 Q CB -0.399 28.382 28.738 0.072 0.000 0.956 51 Q HN -0.345 7.981 8.270 0.092 0.000 0.413 52 W N -0.697 120.591 121.300 -0.020 0.000 2.355 52 W HA -0.297 4.350 4.660 -0.023 0.000 0.309 52 W C 1.817 178.348 176.519 0.020 0.000 1.206 52 W CA 3.737 61.071 57.345 -0.019 0.000 1.284 52 W CB -0.056 29.370 29.460 -0.056 0.000 1.145 52 W HN -0.416 7.938 8.180 0.302 0.008 0.502 53 I N -0.023 120.777 120.570 0.384 0.000 2.264 53 I HA -0.639 3.774 4.170 0.147 -0.155 0.248 53 I C 2.098 178.177 176.117 -0.064 0.000 1.111 53 I CA 3.206 64.630 61.300 0.207 0.000 1.382 53 I CB -0.385 37.816 38.000 0.335 0.000 1.060 53 I HN -0.201 8.232 8.210 0.509 0.082 0.418 54 K N -1.987 118.393 120.400 -0.032 0.000 2.001 54 K HA -0.319 3.974 4.320 -0.046 0.000 0.208 54 K C 2.414 178.932 176.600 -0.136 0.000 1.048 54 K CA 2.685 58.935 56.287 -0.061 0.000 0.932 54 K CB -0.519 31.969 32.500 -0.021 0.000 0.715 54 K HN -0.291 7.881 8.250 0.034 0.099 0.437 55 S N -1.197 114.395 115.700 -0.181 0.000 2.349 55 S HA -0.203 4.179 4.470 -0.148 0.000 0.216 55 S C 1.788 176.191 174.600 -0.329 0.000 1.033 55 S CA 2.871 60.941 58.200 -0.217 0.000 1.021 55 S CB 0.059 63.139 63.200 -0.199 0.000 0.968 55 S HN -0.379 7.842 8.310 -0.149 0.000 0.426 56 S N 0.036 115.365 115.700 -0.617 0.000 2.440 56 S HA -0.163 4.015 4.470 -0.487 0.000 0.238 56 S C -0.660 173.663 174.600 -0.462 0.000 1.010 56 S CA 1.910 59.676 58.200 -0.723 0.000 0.972 56 S CB 0.226 62.449 63.200 -1.627 0.000 0.774 56 S HN -0.315 7.523 8.310 -0.786 0.000 0.501 57 D N -4.320 115.862 120.400 -0.363 0.000 2.945 57 D HA -0.344 4.286 4.640 -0.144 -0.077 0.225 57 D C -1.575 174.634 176.300 -0.151 0.000 1.158 57 D CA 1.714 55.598 54.000 -0.193 0.000 0.805 57 D CB -2.489 38.229 40.800 -0.137 0.000 1.098 57 D HN -0.318 7.664 8.370 -0.389 0.155 0.426 58 T N -0.897 113.538 114.554 -0.197 0.000 2.841 58 T HA 0.209 4.556 4.350 -0.006 0.000 0.283 58 T C -0.543 174.278 174.700 0.201 0.000 1.000 58 T CA -1.137 60.962 62.100 -0.002 0.000 0.977 58 T CB 2.516 71.438 68.868 0.091 0.000 0.979 58 T HN -0.674 7.299 8.240 -0.397 0.029 0.446 59 R N 2.627 123.184 120.500 0.095 0.000 2.142 59 R HA -0.001 4.483 4.340 0.240 0.000 0.204 59 R C -0.089 176.018 176.300 -0.321 0.000 1.059 59 R CA 2.494 58.628 56.100 0.057 0.000 1.055 59 R CB 1.279 31.570 30.300 -0.014 0.000 0.976 59 R HN 0.385 8.668 8.270 0.021 0.000 0.483 60 C N -3.317 115.743 119.300 -0.400 0.000 2.365 60 C HA 0.283 4.162 4.460 -1.128 -0.096 0.374 60 C C 0.512 175.071 174.990 -0.717 0.000 1.318 60 C CA -0.845 57.740 59.018 -0.721 0.000 2.239 60 C CB 1.409 28.951 27.740 -0.331 0.000 2.144 60 C HN -0.470 7.649 8.230 -0.186 0.000 0.581 61 C N 1.540 120.561 119.300 -0.464 0.000 2.705 61 C HA -0.062 4.627 4.460 0.383 0.000 0.365 61 C C 1.108 176.188 174.990 0.151 0.000 1.353 61 C CA 0.737 59.809 59.018 0.089 0.000 2.339 61 C CB 0.994 28.902 27.740 0.281 0.000 2.576 61 C HN 0.254 8.243 8.230 -0.383 0.011 0.716 62 E N 2.202 122.546 120.200 0.239 0.000 2.190 62 E HA -0.116 4.334 4.350 0.168 0.000 0.191 62 E C 0.532 177.212 176.600 0.135 0.000 0.978 62 E CA 2.861 59.374 56.400 0.189 0.000 0.839 62 E CB 0.077 29.907 29.700 0.217 0.000 0.787 62 E HN 0.494 9.035 8.360 0.303 0.000 0.473 63 L N -3.175 118.135 121.223 0.144 0.000 2.416 63 L HA 0.258 4.653 4.340 0.091 0.000 0.188 63 L C 1.355 178.292 176.870 0.112 0.000 1.145 63 L CA 1.914 56.822 54.840 0.113 0.000 0.826 63 L CB 0.336 42.459 42.059 0.107 0.000 1.064 63 L HN -0.684 7.654 8.230 0.180 0.000 0.490 64 C N -2.841 116.554 119.300 0.159 0.000 2.449 64 C HA -0.066 4.442 4.460 0.080 0.000 0.283 64 C C 0.049 175.111 174.990 0.121 0.000 1.453 64 C CA -0.184 58.921 59.018 0.145 0.000 1.779 64 C CB -0.432 27.468 27.740 0.267 0.000 1.779 64 C HN -0.044 8.300 8.230 0.190 0.000 0.546 65 K N -2.503 117.964 120.400 0.111 0.000 3.156 65 K HA -0.469 4.037 4.320 0.018 -0.175 0.266 65 K C -1.589 175.040 176.600 0.047 0.000 0.966 65 K CA 0.709 57.025 56.287 0.048 0.000 0.719 65 K CB -2.685 29.832 32.500 0.028 0.000 1.333 65 K HN -0.156 8.103 8.250 0.128 0.068 0.468 66 Y N -0.740 119.521 120.300 -0.066 0.000 2.330 66 Y HA 0.001 4.516 4.550 -0.057 0.000 0.336 66 Y C -0.724 175.044 175.900 -0.221 0.000 1.036 66 Y CA -1.422 56.637 58.100 -0.068 0.000 1.125 66 Y CB 2.287 40.778 38.460 0.051 0.000 1.194 66 Y HN -0.856 7.561 8.280 0.180 -0.029 0.469 67 E N 8.019 127.701 120.200 -0.862 0.000 2.417 67 E HA -0.197 3.798 4.350 -0.592 0.000 0.261 67 E C -0.825 175.425 176.600 -0.583 0.000 1.000 67 E CA 0.282 56.263 56.400 -0.699 0.000 0.919 67 E CB 0.297 29.698 29.700 -0.499 0.000 0.955 67 E HN 0.352 8.180 8.360 -0.886 0.000 0.455 68 F N 4.553 124.436 119.950 -0.112 0.000 2.435 68 F HA -0.004 4.814 4.527 0.111 -0.224 0.316 68 F C 1.233 177.036 175.800 0.005 0.000 1.220 68 F CA -0.714 57.296 58.000 0.017 0.000 1.241 68 F CB 0.745 39.776 39.000 0.051 0.000 1.234 68 F HN -0.501 7.480 8.300 -0.532 0.000 0.569 69 I N 1.894 122.634 120.570 0.284 0.000 2.297 69 I HA 0.071 4.315 4.170 0.124 0.000 0.291 69 I C -1.067 175.130 176.117 0.132 0.000 1.033 69 I CA -0.454 60.945 61.300 0.166 0.000 1.253 69 I CB 0.311 38.405 38.000 0.157 0.000 1.396 69 I HN 0.133 8.541 8.210 0.330 0.000 0.476 70 M N 8.197 127.859 119.600 0.104 0.000 2.067 70 M HA 0.258 4.788 4.480 0.083 0.000 0.286 70 M C -1.266 175.070 176.300 0.061 0.000 0.922 70 M CA -0.929 54.423 55.300 0.087 0.000 0.937 70 M CB 1.726 34.386 32.600 0.101 0.000 1.550 70 M HN 0.153 8.497 8.290 0.090 0.000 0.433 71 E N 5.852 126.082 120.200 0.051 0.000 2.757 71 E HA -0.247 4.125 4.350 0.038 0.000 0.238 71 E C -0.795 175.825 176.600 0.034 0.000 1.057 71 E CA 1.174 57.597 56.400 0.039 0.000 0.952 71 E CB -0.001 29.719 29.700 0.032 0.000 0.934 71 E HN 0.148 8.540 8.360 0.053 0.000 0.518 72 T N 2.407 116.979 114.554 0.030 0.000 2.823 72 T HA 0.122 4.488 4.350 0.026 0.000 0.279 72 T C -0.030 174.682 174.700 0.019 0.000 0.998 72 T CA -0.574 61.541 62.100 0.025 0.000 0.994 72 T CB 0.792 69.674 68.868 0.023 0.000 0.960 72 T HN -0.176 8.082 8.240 0.031 0.000 0.448 73 K N 6.007 126.417 120.400 0.017 0.000 2.485 73 K HA 0.171 4.499 4.320 0.013 0.000 0.200 73 K C -1.136 175.470 176.600 0.011 0.000 1.352 73 K CA 0.358 56.653 56.287 0.013 0.000 0.953 73 K CB 0.442 32.949 32.500 0.013 0.000 1.387 73 K HN 0.303 8.564 8.250 0.017 0.000 0.512 74 L N -0.807 120.423 121.223 0.011 0.000 2.381 74 L HA 0.188 4.532 4.340 0.008 0.000 0.268 74 L C 1.033 177.908 176.870 0.009 0.000 0.997 74 L CA -0.643 54.203 54.840 0.009 0.000 0.818 74 L CB 2.540 44.604 42.059 0.008 0.000 1.310 74 L HN -0.650 7.587 8.230 0.013 0.000 0.416 75 S N 4.444 120.148 115.700 0.007 0.000 2.380 75 S HA -0.274 4.199 4.470 0.006 0.000 0.229 75 S C 0.707 175.311 174.600 0.007 0.000 1.043 75 S CA 1.626 59.830 58.200 0.006 0.000 1.038 75 S CB 0.025 63.227 63.200 0.004 0.000 0.872 75 S HN 0.264 8.578 8.310 0.006 0.000 0.456 76 G N 2.692 111.496 108.800 0.006 0.000 2.641 76 G HA2 -0.265 3.699 3.960 0.006 0.000 0.254 76 G HA3 -0.265 3.700 3.960 0.008 0.000 0.254 76 G C -2.324 172.579 174.900 0.004 0.000 1.315 76 G CA -0.591 44.513 45.100 0.006 0.000 0.907 76 G HN -0.346 7.942 8.290 0.006 0.006 0.572 77 P HA 0.152 4.573 4.420 0.001 0.000 0.272 77 P C -1.302 175.999 177.300 0.001 0.000 1.230 77 P CA -0.016 63.085 63.100 0.002 0.000 0.788 77 P CB 0.518 32.219 31.700 0.002 0.000 0.949 78 S N -0.862 114.838 115.700 -0.001 0.000 2.625 78 S HA 0.170 4.638 4.470 -0.002 0.000 0.271 78 S C -1.532 173.065 174.600 -0.005 0.000 1.161 78 S CA -0.688 57.510 58.200 -0.003 0.000 0.820 78 S CB 1.796 64.995 63.200 -0.003 0.000 1.137 78 S HN -0.308 8.001 8.310 -0.002 0.000 0.470 79 S N 2.007 117.703 115.700 -0.007 0.000 2.474 79 S HA 0.333 4.797 4.470 -0.009 0.000 0.276 79 S C 0.105 174.700 174.600 -0.008 0.000 1.227 79 S CA 0.018 58.213 58.200 -0.009 0.000 1.050 79 S CB -0.355 62.837 63.200 -0.012 0.000 0.939 79 S HN 0.219 8.525 8.310 -0.007 0.000 0.490 80 G N 0.000 108.795 108.800 -0.008 0.000 5.446 80 G HA2 0.000 nan 3.960 nan 0.000 0.244 80 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 80 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 80 G HN 0.000 8.285 8.290 -0.008 0.000 0.925