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 3ik8_1_B DATA FIRST_RESID 54 DATA SEQUENCE RVRCSHLLVK HSQSRRPSSW RQEQITRTQE EALELINGYI QKIKSGEEDF DATA SEQUENCE ESLASQFSDC SSAKARGDLG AFSRGQMQKP FEDASFALRT GEMSGPVFTD DATA SEQUENCE SGIHIILRTE 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 54 R HA 0.000 nan 4.340 nan 0.000 0.208 54 R C 0.000 176.085 176.300 -0.359 0.000 0.893 54 R CA 0.000 56.035 56.100 -0.109 0.000 0.921 54 R CB 0.000 30.231 30.300 -0.115 0.000 0.687 55 V N -5.662 113.830 119.914 -0.703 0.000 2.841 55 V HA 0.641 nan 4.120 nan 0.000 0.310 55 V C -2.386 173.230 176.094 -0.797 0.000 1.090 55 V CA -2.297 59.511 62.300 -0.820 0.000 0.930 55 V CB 3.407 34.523 31.823 -1.178 0.000 1.014 55 V HN 0.446 8.150 8.190 -0.811 0.000 0.425 56 R N 2.100 122.319 120.500 -0.469 0.000 2.532 56 R HA 0.826 nan 4.340 nan 0.000 0.295 56 R C -1.078 175.120 176.300 -0.170 0.000 0.968 56 R CA -1.225 54.710 56.100 -0.275 0.000 0.916 56 R CB 3.113 33.323 30.300 -0.149 0.000 1.124 56 R HN 0.215 8.143 8.270 -0.391 0.107 0.463 57 C N 4.958 124.272 119.300 0.023 0.000 3.086 57 C HA 0.703 nan 4.460 nan 0.000 0.311 57 C C -1.648 173.454 174.990 0.188 0.000 1.260 57 C CA -0.859 58.221 59.018 0.104 0.000 1.426 57 C CB 3.988 31.871 27.740 0.239 0.000 1.826 57 C HN 0.121 8.413 8.230 0.103 0.000 0.474 58 S N 1.362 117.154 115.700 0.153 0.000 2.621 58 S HA 0.860 nan 4.470 nan 0.000 0.302 58 S C -2.057 172.857 174.600 0.524 0.000 1.093 58 S CA -0.752 57.629 58.200 0.301 0.000 1.017 58 S CB 2.069 65.432 63.200 0.271 0.000 1.077 58 S HN 0.777 9.107 8.310 0.034 0.000 0.517 59 H N -1.553 117.847 119.070 0.550 0.000 3.014 59 H HA 0.675 nan 4.556 nan 0.000 0.337 59 H C -2.433 173.157 175.328 0.436 0.000 1.320 59 H CA -1.362 55.073 56.048 0.644 0.000 1.128 59 H CB 3.210 33.321 29.762 0.582 0.000 1.862 59 H HN 0.501 9.114 8.280 0.774 0.131 0.536 60 L N 0.951 122.256 121.223 0.137 0.000 2.377 60 L HA 0.400 nan 4.340 nan 0.000 0.270 60 L C -2.545 174.222 176.870 -0.172 0.000 0.991 60 L CA -1.460 53.270 54.840 -0.183 0.000 0.851 60 L CB 2.989 44.917 42.059 -0.217 0.000 1.218 60 L HN 0.410 8.893 8.230 0.421 0.000 0.420 61 L N 7.624 128.623 121.223 -0.374 0.000 2.295 61 L HA 0.735 nan 4.340 nan 0.000 0.285 61 L C -2.249 174.523 176.870 -0.163 0.000 1.035 61 L CA -0.729 53.906 54.840 -0.342 0.000 0.806 61 L CB 2.469 44.250 42.059 -0.463 0.000 1.214 61 L HN -0.182 7.808 8.230 -0.400 0.000 0.426 62 V N 7.924 127.782 119.914 -0.093 0.000 2.350 62 V HA 0.350 nan 4.120 nan 0.000 0.285 62 V C -1.012 175.072 176.094 -0.017 0.000 1.014 62 V CA -1.525 60.768 62.300 -0.011 0.000 0.831 62 V CB 0.768 32.637 31.823 0.076 0.000 1.000 62 V HN 1.062 9.199 8.190 -0.088 0.000 0.433 63 K N 7.662 128.018 120.400 -0.073 0.000 2.132 63 K HA 0.358 nan 4.320 nan 0.000 0.240 63 K C -0.929 175.631 176.600 -0.067 0.000 1.036 63 K CA 0.273 56.473 56.287 -0.146 0.000 0.888 63 K CB 1.037 33.445 32.500 -0.154 0.000 1.071 63 K HN 0.186 8.691 8.250 -0.080 -0.303 0.502 64 H N -5.334 113.732 119.070 -0.008 0.000 2.948 64 H HA 0.418 nan 4.556 nan 0.000 0.315 64 H C 1.397 176.727 175.328 0.004 0.000 1.360 64 H CA -1.258 54.790 56.048 0.001 0.000 1.125 64 H CB 2.275 32.050 29.762 0.022 0.000 1.844 64 H HN 0.394 8.390 8.280 -0.472 0.000 0.529 65 S N -0.225 115.570 115.700 0.159 0.000 2.440 65 S HA -0.347 nan 4.470 nan 0.000 0.240 65 S C 1.326 175.989 174.600 0.104 0.000 1.014 65 S CA 3.322 61.575 58.200 0.090 0.000 0.980 65 S CB -0.111 63.136 63.200 0.078 0.000 0.775 65 S HN 0.706 9.113 8.310 0.161 0.000 0.499 66 Q N -1.004 118.948 119.800 0.255 0.000 2.360 66 Q HA 0.123 nan 4.340 nan 0.000 0.202 66 Q C -0.109 175.911 176.000 0.033 0.000 0.915 66 Q CA -0.877 55.043 55.803 0.195 0.000 0.943 66 Q CB 0.397 29.320 28.738 0.308 0.000 1.064 66 Q HN -0.385 8.162 8.270 0.484 0.013 0.511 67 S N 1.126 116.696 115.700 -0.217 0.000 2.563 67 S HA -0.151 nan 4.470 nan 0.000 0.284 67 S C -0.095 174.452 174.600 -0.088 0.000 1.331 67 S CA 1.395 59.437 58.200 -0.264 0.000 1.047 67 S CB 0.827 63.836 63.200 -0.318 0.000 0.859 67 S HN -0.347 7.655 8.310 -0.212 0.181 0.514 68 R N 5.031 125.502 120.500 -0.047 0.000 2.083 68 R HA -0.288 nan 4.340 nan 0.000 0.237 68 R C -0.544 175.742 176.300 -0.024 0.000 1.137 68 R CA 2.073 58.163 56.100 -0.016 0.000 0.951 68 R CB 0.433 30.731 30.300 -0.003 0.000 0.851 68 R HN -0.031 8.209 8.270 -0.050 0.000 0.434 69 R N -1.464 119.014 120.500 -0.037 0.000 2.402 69 R HA 0.483 nan 4.340 nan 0.000 0.290 69 R C -2.177 174.092 176.300 -0.051 0.000 1.321 69 R CA -3.377 52.704 56.100 -0.032 0.000 1.283 69 R CB -0.393 29.895 30.300 -0.020 0.000 1.111 69 R HN 0.243 8.479 8.270 -0.048 0.006 0.578 70 P HA 0.187 nan 4.420 nan 0.000 0.225 70 P C -1.976 175.292 177.300 -0.053 0.000 1.768 70 P CA -0.055 63.005 63.100 -0.066 0.000 0.943 70 P CB -1.599 30.072 31.700 -0.049 0.000 1.936 71 S N 0.398 116.066 115.700 -0.054 0.000 2.579 71 S HA 0.745 nan 4.470 nan 0.000 0.272 71 S C -2.557 172.011 174.600 -0.052 0.000 1.141 71 S CA -1.131 57.041 58.200 -0.047 0.000 0.843 71 S CB 1.786 64.972 63.200 -0.023 0.000 1.122 71 S HN 0.096 8.286 8.310 -0.056 0.086 0.468 72 S N 1.569 117.231 115.700 -0.064 0.000 2.636 72 S HA 0.416 nan 4.470 nan 0.000 0.266 72 S C 0.234 174.807 174.600 -0.045 0.000 1.147 72 S CA -0.874 57.288 58.200 -0.063 0.000 0.815 72 S CB 1.417 64.489 63.200 -0.214 0.000 1.119 72 S HN 0.716 8.885 8.310 -0.069 0.100 0.470 73 W N -1.579 119.709 121.300 -0.019 0.000 2.364 73 W HA -0.110 nan 4.660 nan 0.000 0.281 73 W C -0.175 176.337 176.519 -0.012 0.000 1.219 73 W CA 1.609 58.943 57.345 -0.017 0.000 1.220 73 W CB -0.883 28.563 29.460 -0.023 0.000 1.127 73 W HN 0.488 8.848 8.180 0.300 0.000 0.556 74 R N -1.362 118.682 120.500 -0.760 0.000 2.093 74 R HA -0.087 nan 4.340 nan 0.000 0.224 74 R C 0.500 176.622 176.300 -0.295 0.000 1.101 74 R CA 1.239 56.922 56.100 -0.695 0.000 0.979 74 R CB 0.675 30.436 30.300 -0.898 0.000 0.877 74 R HN -0.428 7.185 8.270 -1.002 0.055 0.441 75 Q N -2.394 117.270 119.800 -0.228 0.000 2.281 75 Q HA 0.229 nan 4.340 nan 0.000 0.263 75 Q C -0.764 175.188 176.000 -0.080 0.000 0.989 75 Q CA -0.881 54.849 55.803 -0.122 0.000 0.852 75 Q CB 3.012 31.682 28.738 -0.114 0.000 1.337 75 Q HN -0.680 7.334 8.270 -0.276 0.091 0.418 76 E N 2.472 122.644 120.200 -0.045 0.000 2.265 76 E HA -0.350 nan 4.350 nan 0.000 0.196 76 E C -0.963 175.619 176.600 -0.029 0.000 0.996 76 E CA 2.575 58.959 56.400 -0.027 0.000 0.832 76 E CB 0.206 29.898 29.700 -0.013 0.000 0.756 76 E HN 0.422 8.759 8.360 -0.039 0.000 0.491 77 Q N -2.944 116.834 119.800 -0.036 0.000 2.337 77 Q HA 0.149 nan 4.340 nan 0.000 0.260 77 Q C -1.209 174.768 176.000 -0.039 0.000 0.982 77 Q CA -0.824 54.960 55.803 -0.031 0.000 0.734 77 Q CB 1.013 29.739 28.738 -0.021 0.000 1.272 77 Q HN -0.635 7.558 8.270 -0.043 0.051 0.461 78 I N 8.169 128.713 120.570 -0.044 0.000 2.311 78 I HA -0.012 nan 4.170 nan 0.000 0.297 78 I C -0.031 176.076 176.117 -0.018 0.000 1.131 78 I CA -0.664 60.610 61.300 -0.044 0.000 1.289 78 I CB -1.761 36.203 38.000 -0.061 0.000 1.446 78 I HN 0.735 8.812 8.210 -0.044 0.106 0.524 79 T N 0.788 115.334 114.554 -0.014 0.000 3.067 79 T HA 0.056 nan 4.350 nan 0.000 0.257 79 T C 0.342 175.050 174.700 0.013 0.000 1.105 79 T CA 0.051 62.151 62.100 0.000 0.000 1.104 79 T CB 0.342 69.206 68.868 -0.007 0.000 0.925 79 T HN -0.390 7.835 8.240 -0.024 0.000 0.498 80 R N 0.829 121.338 120.500 0.014 0.000 2.756 80 R HA -0.040 nan 4.340 nan 0.000 0.264 80 R C 0.228 176.564 176.300 0.060 0.000 1.026 80 R CA -0.088 56.026 56.100 0.024 0.000 1.121 80 R CB 0.161 30.471 30.300 0.017 0.000 0.999 80 R HN -0.453 7.782 8.270 0.001 0.036 0.449 81 T N -2.558 112.018 114.554 0.037 0.000 2.882 81 T HA 0.158 nan 4.350 nan 0.000 0.287 81 T C 0.874 175.572 174.700 -0.005 0.000 1.014 81 T CA -1.250 60.867 62.100 0.030 0.000 1.049 81 T CB 2.067 70.934 68.868 -0.001 0.000 1.001 81 T HN 0.053 8.623 8.240 0.015 -0.321 0.525 82 Q N 3.473 123.192 119.800 -0.135 0.000 2.096 82 Q HA -0.468 nan 4.340 nan 0.000 0.204 82 Q C 0.969 176.883 176.000 -0.143 0.000 0.982 82 Q CA 4.571 60.130 55.803 -0.407 0.000 0.850 82 Q CB -0.412 27.980 28.738 -0.575 0.000 0.901 82 Q HN 0.698 8.910 8.270 -0.098 0.000 0.422 83 E N -0.655 119.502 120.200 -0.072 0.000 2.085 83 E HA -0.337 nan 4.350 nan 0.000 0.194 83 E C 2.373 178.958 176.600 -0.025 0.000 0.994 83 E CA 3.127 59.511 56.400 -0.025 0.000 0.801 83 E CB -0.902 28.784 29.700 -0.023 0.000 0.743 83 E HN 0.158 8.472 8.360 -0.077 0.000 0.453 84 E N -0.235 119.947 120.200 -0.029 0.000 2.077 84 E HA -0.353 nan 4.350 nan 0.000 0.193 84 E C 2.353 178.931 176.600 -0.037 0.000 0.989 84 E CA 2.720 59.100 56.400 -0.034 0.000 0.800 84 E CB -0.240 29.445 29.700 -0.025 0.000 0.746 84 E HN -0.654 7.616 8.360 -0.029 0.073 0.452 85 A N 0.073 122.889 122.820 -0.007 0.000 1.877 85 A HA -0.207 nan 4.320 nan 0.000 0.216 85 A C 1.950 179.526 177.584 -0.014 0.000 1.186 85 A CA 3.116 55.166 52.037 0.021 0.000 0.620 85 A CB -0.577 18.501 19.000 0.130 0.000 0.822 85 A HN 0.117 8.189 8.150 -0.003 0.076 0.443 86 L N -1.179 120.038 121.223 -0.009 0.000 2.079 86 L HA -0.390 nan 4.340 nan 0.000 0.210 86 L C 1.492 178.335 176.870 -0.045 0.000 1.081 86 L CA 2.989 57.822 54.840 -0.012 0.000 0.752 86 L CB -0.519 41.587 42.059 0.078 0.000 0.896 86 L HN 0.045 8.275 8.230 -0.001 0.000 0.433 87 E N -0.408 119.757 120.200 -0.059 0.000 2.051 87 E HA -0.368 nan 4.350 nan 0.000 0.192 87 E C 2.392 178.879 176.600 -0.188 0.000 0.991 87 E CA 3.388 59.731 56.400 -0.096 0.000 0.799 87 E CB -0.059 29.591 29.700 -0.084 0.000 0.748 87 E HN -0.355 7.981 8.360 -0.040 0.000 0.449 88 L N -0.345 120.740 121.223 -0.230 0.000 2.042 88 L HA -0.400 nan 4.340 nan 0.000 0.210 88 L C 2.467 178.984 176.870 -0.588 0.000 1.076 88 L CA 3.212 57.770 54.840 -0.469 0.000 0.749 88 L CB -0.185 41.669 42.059 -0.341 0.000 0.893 88 L HN -0.130 8.004 8.230 -0.159 0.000 0.432 89 I N -0.385 120.055 120.570 -0.217 0.000 2.099 89 I HA -0.604 nan 4.170 nan 0.000 0.239 89 I C 1.967 178.043 176.117 -0.068 0.000 1.066 89 I CA 3.704 64.979 61.300 -0.041 0.000 1.324 89 I CB -1.293 36.702 38.000 -0.009 0.000 1.037 89 I HN 0.413 8.537 8.210 -0.144 0.000 0.401 90 N N -0.402 118.247 118.700 -0.084 0.000 2.205 90 N HA -0.284 nan 4.740 nan 0.000 0.186 90 N C 2.769 178.225 175.510 -0.090 0.000 1.015 90 N CA 3.413 56.431 53.050 -0.054 0.000 0.862 90 N CB -0.487 37.975 38.487 -0.040 0.000 0.986 90 N HN 0.365 8.698 8.380 -0.078 0.000 0.429 91 G N 0.149 108.823 108.800 -0.210 0.000 2.402 91 G HA2 -0.237 nan 3.960 nan 0.000 0.216 91 G HA3 -0.237 nan 3.960 nan 0.000 0.216 91 G C 1.353 176.158 174.900 -0.159 0.000 1.162 91 G CA 2.049 47.009 45.100 -0.234 0.000 0.777 91 G HN 0.368 8.386 8.290 -0.274 0.107 0.539 92 Y N 1.887 122.175 120.300 -0.020 0.000 2.200 92 Y HA -0.235 nan 4.550 nan 0.000 0.290 92 Y C 2.367 178.293 175.900 0.042 0.000 1.137 92 Y CA 1.497 59.603 58.100 0.010 0.000 1.163 92 Y CB -0.608 37.859 38.460 0.011 0.000 0.988 92 Y HN -0.143 7.814 8.280 -0.538 0.000 0.518 93 I N -1.014 119.660 120.570 0.173 0.000 2.194 93 I HA -0.698 nan 4.170 nan 0.000 0.246 93 I C 1.804 177.984 176.117 0.105 0.000 1.093 93 I CA 4.261 65.645 61.300 0.141 0.000 1.355 93 I CB -0.526 37.532 38.000 0.096 0.000 1.046 93 I HN 0.531 8.828 8.210 0.146 0.000 0.413 94 Q N -0.913 118.927 119.800 0.067 0.000 2.061 94 Q HA -0.359 nan 4.340 nan 0.000 0.204 94 Q C 2.563 178.603 176.000 0.067 0.000 0.984 94 Q CA 3.084 58.916 55.803 0.049 0.000 0.846 94 Q CB -1.065 27.683 28.738 0.016 0.000 0.902 94 Q HN -0.225 8.063 8.270 0.045 0.009 0.421 95 K N -0.306 120.147 120.400 0.089 0.000 2.057 95 K HA -0.212 nan 4.320 nan 0.000 0.207 95 K C 2.765 179.430 176.600 0.107 0.000 1.049 95 K CA 2.818 59.166 56.287 0.102 0.000 0.931 95 K CB -0.660 31.926 32.500 0.144 0.000 0.714 95 K HN -0.440 7.865 8.250 0.092 0.000 0.440 96 I N 0.351 121.000 120.570 0.132 0.000 2.142 96 I HA -0.545 nan 4.170 nan 0.000 0.240 96 I C 2.241 178.420 176.117 0.104 0.000 1.078 96 I CA 3.745 65.126 61.300 0.136 0.000 1.343 96 I CB -0.202 37.916 38.000 0.196 0.000 1.046 96 I HN 0.003 8.306 8.210 0.155 0.000 0.405 97 K N -0.374 120.081 120.400 0.092 0.000 2.063 97 K HA -0.331 nan 4.320 nan 0.000 0.208 97 K C 2.174 178.806 176.600 0.053 0.000 1.048 97 K CA 2.989 59.315 56.287 0.066 0.000 0.928 97 K CB -0.113 32.421 32.500 0.057 0.000 0.713 97 K HN -0.015 8.297 8.250 0.103 0.000 0.442 98 S N -3.545 112.186 115.700 0.053 0.000 2.447 98 S HA -0.125 nan 4.470 nan 0.000 0.233 98 S C 1.247 175.873 174.600 0.044 0.000 1.006 98 S CA 1.434 59.659 58.200 0.043 0.000 0.957 98 S CB 0.981 64.205 63.200 0.040 0.000 0.773 98 S HN -0.277 8.068 8.310 0.058 0.000 0.507 99 G N 1.340 110.172 108.800 0.054 0.000 2.176 99 G HA2 -0.318 nan 3.960 nan 0.000 0.232 99 G HA3 -0.318 nan 3.960 nan 0.000 0.232 99 G C -0.125 174.806 174.900 0.052 0.000 0.986 99 G CA 0.182 45.313 45.100 0.051 0.000 0.643 99 G HN -0.347 7.848 8.290 0.064 0.134 0.522 100 E N -0.580 119.653 120.200 0.055 0.000 2.097 100 E HA -0.263 nan 4.350 nan 0.000 0.196 100 E C 0.386 177.023 176.600 0.062 0.000 1.000 100 E CA 2.063 58.496 56.400 0.055 0.000 0.804 100 E CB 0.334 30.070 29.700 0.060 0.000 0.740 100 E HN -0.375 7.948 8.360 0.056 0.070 0.454 101 E N -2.574 117.672 120.200 0.075 0.000 2.275 101 E HA 0.217 nan 4.350 nan 0.000 0.270 101 E C -2.082 174.565 176.600 0.077 0.000 0.882 101 E CA -1.164 55.282 56.400 0.075 0.000 0.758 101 E CB 2.851 32.611 29.700 0.101 0.000 1.195 101 E HN -0.706 7.684 8.360 0.081 0.019 0.419 102 D N 0.516 120.954 120.400 0.063 0.000 2.329 102 D HA 0.044 nan 4.640 nan 0.000 0.246 102 D C 0.737 177.099 176.300 0.104 0.000 1.111 102 D CA -0.843 53.215 54.000 0.095 0.000 0.941 102 D CB 1.208 42.059 40.800 0.084 0.000 1.169 102 D HN -0.188 8.209 8.370 0.045 0.000 0.441 103 F N 2.089 122.058 119.950 0.030 0.000 2.087 103 F HA -0.556 nan 4.527 nan 0.000 0.299 103 F C 1.150 176.954 175.800 0.007 0.000 1.100 103 F CA 3.957 61.974 58.000 0.030 0.000 1.226 103 F CB 0.216 39.240 39.000 0.039 0.000 0.983 103 F HN 0.487 8.971 8.300 0.307 0.000 0.479 104 E N -1.977 118.323 120.200 0.166 0.000 2.085 104 E HA -0.385 nan 4.350 nan 0.000 0.194 104 E C 2.706 179.240 176.600 -0.109 0.000 0.994 104 E CA 3.868 60.300 56.400 0.053 0.000 0.801 104 E CB -0.859 28.908 29.700 0.111 0.000 0.743 104 E HN 0.279 8.846 8.360 0.345 0.000 0.453 105 S N -0.183 115.462 115.700 -0.093 0.000 2.368 105 S HA -0.209 nan 4.470 nan 0.000 0.224 105 S C 1.954 176.409 174.600 -0.242 0.000 1.029 105 S CA 3.323 61.442 58.200 -0.135 0.000 0.988 105 S CB -0.227 62.928 63.200 -0.075 0.000 0.838 105 S HN -0.433 8.102 8.310 -0.037 -0.247 0.462 106 L N 0.783 121.853 121.223 -0.255 0.000 2.027 106 L HA -0.341 nan 4.340 nan 0.000 0.206 106 L C 1.704 178.305 176.870 -0.449 0.000 1.074 106 L CA 3.143 57.784 54.840 -0.331 0.000 0.745 106 L CB -0.400 41.502 42.059 -0.262 0.000 0.898 106 L HN -0.402 7.718 8.230 -0.184 0.000 0.433 107 A N -1.991 120.523 122.820 -0.511 0.000 1.940 107 A HA -0.370 nan 4.320 nan 0.000 0.219 107 A C 2.390 179.830 177.584 -0.239 0.000 1.176 107 A CA 3.352 55.141 52.037 -0.412 0.000 0.631 107 A CB -0.906 17.800 19.000 -0.490 0.000 0.814 107 A HN 0.323 8.093 8.150 -0.633 0.000 0.446 108 S N -1.380 114.174 115.700 -0.243 0.000 2.368 108 S HA -0.301 nan 4.470 nan 0.000 0.224 108 S C 1.924 176.404 174.600 -0.200 0.000 1.029 108 S CA 2.862 60.940 58.200 -0.204 0.000 0.988 108 S CB -0.051 63.033 63.200 -0.193 0.000 0.838 108 S HN -0.302 7.841 8.310 -0.264 0.009 0.462 109 Q N -0.068 119.489 119.800 -0.405 0.000 2.049 109 Q HA -0.185 nan 4.340 nan 0.000 0.198 109 Q C 1.366 176.991 176.000 -0.625 0.000 0.971 109 Q CA 2.668 58.069 55.803 -0.670 0.000 0.833 109 Q CB 0.835 28.715 28.738 -1.432 0.000 0.896 109 Q HN -0.609 7.388 8.270 -0.455 0.000 0.434 110 F N -7.353 112.537 119.950 -0.101 0.000 2.724 110 F HA 0.204 nan 4.527 nan 0.000 0.306 110 F C -0.473 175.239 175.800 -0.146 0.000 1.100 110 F CA -1.213 56.679 58.000 -0.180 0.000 1.255 110 F CB 1.219 39.947 39.000 -0.454 0.000 1.072 110 F HN -0.064 7.882 8.300 -0.590 0.000 0.589 111 S N 1.400 117.131 115.700 0.053 0.000 2.516 111 S HA -0.211 nan 4.470 nan 0.000 0.282 111 S C 0.914 175.592 174.600 0.130 0.000 1.286 111 S CA 0.604 58.818 58.200 0.023 0.000 1.066 111 S CB 0.588 63.758 63.200 -0.051 0.000 0.884 111 S HN -0.783 7.552 8.310 0.041 0.000 0.491 112 D N 7.638 128.027 120.400 -0.019 0.000 2.378 112 D HA -0.057 nan 4.640 nan 0.000 0.227 112 D C -0.562 175.803 176.300 0.109 0.000 1.012 112 D CA 1.591 55.549 54.000 -0.070 0.000 0.905 112 D CB -0.192 40.528 40.800 -0.133 0.000 0.895 112 D HN 0.397 8.636 8.370 -0.063 0.092 0.532 113 C N 0.734 120.120 119.300 0.143 0.000 2.388 113 C HA 0.256 nan 4.460 nan 0.000 0.362 113 C C 1.520 176.657 174.990 0.245 0.000 1.266 113 C CA -1.695 57.422 59.018 0.165 0.000 2.028 113 C CB 1.428 29.247 27.740 0.132 0.000 2.440 113 C HN -0.506 7.670 8.230 0.118 0.124 0.547 114 S N 7.453 123.260 115.700 0.178 0.000 2.407 114 S HA -0.466 nan 4.470 nan 0.000 0.235 114 S C 1.513 176.080 174.600 -0.054 0.000 1.036 114 S CA 3.234 61.452 58.200 0.031 0.000 1.013 114 S CB -0.429 62.784 63.200 0.023 0.000 0.820 114 S HN 0.725 9.131 8.310 0.160 0.000 0.476 115 S N 2.094 117.825 115.700 0.051 0.000 2.528 115 S HA -0.234 nan 4.470 nan 0.000 0.244 115 S C 1.527 176.129 174.600 0.004 0.000 0.982 115 S CA 2.057 60.291 58.200 0.057 0.000 0.953 115 S CB -0.524 62.787 63.200 0.185 0.000 0.754 115 S HN -0.567 7.800 8.310 0.112 0.010 0.529 116 A N 2.385 125.176 122.820 -0.048 0.000 1.978 116 A HA -0.298 nan 4.320 nan 0.000 0.220 116 A C 1.707 179.157 177.584 -0.224 0.000 1.170 116 A CA 2.747 54.719 52.037 -0.109 0.000 0.636 116 A CB -0.672 18.292 19.000 -0.061 0.000 0.810 116 A HN 0.280 8.202 8.150 -0.036 0.206 0.448 117 K N -1.827 118.390 120.400 -0.305 0.000 2.283 117 K HA -0.203 nan 4.320 nan 0.000 0.202 117 K C 0.397 176.906 176.600 -0.152 0.000 1.048 117 K CA 2.105 58.223 56.287 -0.282 0.000 0.948 117 K CB 0.056 32.375 32.500 -0.302 0.000 0.742 117 K HN -0.206 7.822 8.250 -0.326 0.026 0.458 118 A N -1.187 121.578 122.820 -0.091 0.000 2.793 118 A HA 0.325 nan 4.320 nan 0.000 0.301 118 A C -1.338 176.249 177.584 0.006 0.000 1.172 118 A CA -1.363 50.654 52.037 -0.034 0.000 0.973 118 A CB 0.359 19.354 19.000 -0.008 0.000 1.164 118 A HN -0.091 7.806 8.150 -0.090 0.199 0.542 119 R N -4.092 116.396 120.500 -0.020 0.000 3.741 119 R HA -0.508 nan 4.340 nan 0.000 0.292 119 R C 0.160 176.519 176.300 0.100 0.000 1.176 119 R CA 1.045 57.151 56.100 0.010 0.000 0.794 119 R CB -2.832 27.491 30.300 0.037 0.000 1.213 119 R HN -0.066 8.086 8.270 -0.068 0.077 0.494 120 G N -4.630 104.237 108.800 0.112 0.000 2.217 120 G HA2 -0.494 nan 3.960 nan 0.000 0.246 120 G HA3 -0.494 nan 3.960 nan 0.000 0.246 120 G C -0.888 174.215 174.900 0.338 0.000 0.990 120 G CA -0.112 45.147 45.100 0.265 0.000 0.627 120 G HN 0.173 8.458 8.290 0.053 0.037 0.522 121 D N 1.628 122.158 120.400 0.217 0.000 2.434 121 D HA -0.009 nan 4.640 nan 0.000 0.252 121 D C 0.697 177.088 176.300 0.152 0.000 1.185 121 D CA 1.182 55.287 54.000 0.175 0.000 0.886 121 D CB 0.083 40.948 40.800 0.107 0.000 1.148 121 D HN -0.348 8.048 8.370 0.166 0.074 0.483 122 L N 4.957 126.274 121.223 0.158 0.000 2.529 122 L HA 0.050 nan 4.340 nan 0.000 0.223 122 L C 0.523 177.464 176.870 0.119 0.000 1.113 122 L CA 0.380 55.277 54.840 0.095 0.000 0.861 122 L CB 0.505 42.579 42.059 0.025 0.000 1.012 122 L HN 0.519 8.867 8.230 0.196 0.000 0.461 123 G N -2.371 106.509 108.800 0.133 0.000 2.660 123 G HA2 -0.305 nan 3.960 nan 0.000 0.247 123 G HA3 -0.305 nan 3.960 nan 0.000 0.247 123 G C -2.371 172.622 174.900 0.155 0.000 1.328 123 G CA -0.967 44.201 45.100 0.113 0.000 0.884 123 G HN -0.747 7.768 8.290 0.134 -0.145 0.531 124 A N -0.533 122.342 122.820 0.093 0.000 2.282 124 A HA 1.058 nan 4.320 nan 0.000 0.319 124 A C -1.474 176.203 177.584 0.156 0.000 1.121 124 A CA -0.906 51.131 52.037 -0.000 0.000 0.836 124 A CB 1.398 20.351 19.000 -0.079 0.000 1.146 124 A HN -0.054 8.141 8.150 0.076 0.000 0.494 125 F N -4.866 115.109 119.950 0.041 0.000 2.678 125 F HA 0.336 nan 4.527 nan 0.000 0.308 125 F C -2.776 173.130 175.800 0.177 0.000 1.118 125 F CA -1.188 56.870 58.000 0.096 0.000 0.959 125 F CB 2.186 41.261 39.000 0.125 0.000 1.305 125 F HN 0.472 8.392 8.300 -0.633 0.000 0.443 126 S N -0.911 115.023 115.700 0.389 0.000 2.768 126 S HA 0.389 nan 4.470 nan 0.000 0.300 126 S C -0.317 174.549 174.600 0.443 0.000 1.122 126 S CA -1.430 57.011 58.200 0.402 0.000 0.995 126 S CB 2.169 65.496 63.200 0.211 0.000 1.195 126 S HN 0.184 8.903 8.310 0.370 -0.187 0.547 127 R N -0.938 119.676 120.500 0.190 0.000 2.861 127 R HA -0.324 nan 4.340 nan 0.000 0.268 127 R C 1.202 177.528 176.300 0.042 0.000 1.027 127 R CA 1.534 57.604 56.100 -0.051 0.000 1.163 127 R CB -0.561 29.612 30.300 -0.211 0.000 1.060 127 R HN 0.379 8.744 8.270 0.158 0.000 0.483 128 G N 0.882 109.687 108.800 0.007 0.000 2.196 128 G HA2 -0.400 nan 3.960 nan 0.000 0.268 128 G HA3 -0.400 nan 3.960 nan 0.000 0.268 128 G C 0.149 175.077 174.900 0.046 0.000 0.975 128 G CA 0.992 46.105 45.100 0.022 0.000 0.648 128 G HN 0.179 8.613 8.290 -0.041 -0.169 0.538 129 Q N -0.919 118.935 119.800 0.090 0.000 2.274 129 Q HA -0.023 nan 4.340 nan 0.000 0.198 129 Q C 0.487 176.461 176.000 -0.042 0.000 0.955 129 Q CA 0.430 56.264 55.803 0.052 0.000 0.859 129 Q CB 0.962 29.776 28.738 0.128 0.000 0.956 129 Q HN -0.524 7.760 8.270 0.152 0.077 0.516 130 M N -1.138 118.397 119.600 -0.109 0.000 2.163 130 M HA 0.068 nan 4.480 nan 0.000 0.305 130 M C 0.023 176.287 176.300 -0.060 0.000 1.166 130 M CA -0.559 54.617 55.300 -0.206 0.000 1.132 130 M CB 0.258 32.675 32.600 -0.306 0.000 1.413 130 M HN -0.121 8.154 8.290 -0.025 0.000 0.478 131 Q N 0.955 120.720 119.800 -0.058 0.000 2.386 131 Q HA -0.097 nan 4.340 nan 0.000 0.282 131 Q C 0.794 176.837 176.000 0.071 0.000 1.050 131 Q CA 0.380 56.193 55.803 0.016 0.000 0.918 131 Q CB 0.784 29.541 28.738 0.032 0.000 1.266 131 Q HN 0.046 8.230 8.270 -0.144 0.000 0.423 132 K N 4.277 124.711 120.400 0.056 0.000 2.015 132 K HA -0.312 nan 4.320 nan 0.000 0.216 132 K C 0.012 176.660 176.600 0.081 0.000 1.052 132 K CA 5.081 61.404 56.287 0.059 0.000 0.937 132 K CB -1.648 30.874 32.500 0.038 0.000 0.719 132 K HN 0.610 8.884 8.250 0.040 0.000 0.446 133 P HA -0.256 nan 4.420 nan 0.000 0.216 133 P C 1.433 178.781 177.300 0.079 0.000 1.153 133 P CA 2.683 65.838 63.100 0.090 0.000 0.858 133 P CB -0.446 31.323 31.700 0.116 0.000 0.789 134 F N -0.316 119.600 119.950 -0.057 0.000 2.134 134 F HA -0.392 nan 4.527 nan 0.000 0.299 134 F C 1.387 177.205 175.800 0.029 0.000 1.097 134 F CA 3.525 61.462 58.000 -0.105 0.000 1.264 134 F CB 0.309 39.191 39.000 -0.196 0.000 1.001 134 F HN -0.636 7.769 8.300 0.211 0.022 0.479 135 E N -0.229 120.120 120.200 0.248 0.000 2.031 135 E HA -0.508 nan 4.350 nan 0.000 0.193 135 E C 2.015 178.762 176.600 0.244 0.000 0.994 135 E CA 3.705 60.296 56.400 0.318 0.000 0.800 135 E CB -0.203 29.618 29.700 0.202 0.000 0.752 135 E HN -0.171 8.339 8.360 0.250 0.000 0.447 136 D N -0.512 119.954 120.400 0.111 0.000 2.106 136 D HA -0.353 nan 4.640 nan 0.000 0.191 136 D C 2.387 178.733 176.300 0.078 0.000 0.997 136 D CA 3.213 57.260 54.000 0.080 0.000 0.834 136 D CB -0.546 40.282 40.800 0.047 0.000 0.956 136 D HN -0.122 8.303 8.370 0.091 0.000 0.448 137 A N -0.757 122.068 122.820 0.008 0.000 1.883 137 A HA -0.331 nan 4.320 nan 0.000 0.217 137 A C 2.324 179.873 177.584 -0.058 0.000 1.186 137 A CA 2.929 54.938 52.037 -0.047 0.000 0.624 137 A CB -0.472 18.446 19.000 -0.136 0.000 0.822 137 A HN -0.227 7.920 8.150 -0.005 0.000 0.444 138 S N -0.323 115.323 115.700 -0.089 0.000 2.351 138 S HA -0.292 nan 4.470 nan 0.000 0.220 138 S C 2.441 177.040 174.600 -0.002 0.000 1.035 138 S CA 3.906 62.073 58.200 -0.056 0.000 1.031 138 S CB 0.062 63.333 63.200 0.118 0.000 0.928 138 S HN -0.345 7.866 8.310 -0.164 0.000 0.433 139 F N 0.060 120.003 119.950 -0.011 0.000 2.365 139 F HA -0.249 nan 4.527 nan 0.000 0.300 139 F C 0.377 176.158 175.800 -0.031 0.000 1.090 139 F CA 2.466 60.452 58.000 -0.023 0.000 1.408 139 F CB -0.094 38.912 39.000 0.010 0.000 1.060 139 F HN -0.161 8.467 8.300 0.547 0.000 0.534 140 A N -3.112 119.791 122.820 0.138 0.000 2.167 140 A HA -0.090 nan 4.320 nan 0.000 0.214 140 A C -0.183 177.409 177.584 0.013 0.000 1.151 140 A CA 0.420 52.495 52.037 0.063 0.000 0.735 140 A CB 0.180 19.209 19.000 0.047 0.000 0.802 140 A HN -0.508 7.717 8.150 0.153 0.016 0.467 141 L N -1.693 119.517 121.223 -0.021 0.000 2.371 141 L HA 0.104 nan 4.340 nan 0.000 0.272 141 L C -0.431 176.399 176.870 -0.068 0.000 1.124 141 L CA -0.753 54.055 54.840 -0.054 0.000 0.816 141 L CB 0.669 42.675 42.059 -0.090 0.000 1.129 141 L HN -0.835 7.207 8.230 -0.019 0.176 0.448 142 R N 1.339 121.803 120.500 -0.061 0.000 2.553 142 R HA 0.207 nan 4.340 nan 0.000 0.263 142 R C -0.571 175.677 176.300 -0.085 0.000 1.066 142 R CA -0.898 55.164 56.100 -0.064 0.000 1.135 142 R CB 1.120 31.394 30.300 -0.044 0.000 1.148 142 R HN 0.001 8.478 8.270 -0.056 -0.240 0.558 143 T N -2.809 111.693 114.554 -0.087 0.000 2.867 143 T HA -0.096 nan 4.350 nan 0.000 0.297 143 T C 0.960 175.611 174.700 -0.082 0.000 0.989 143 T CA 0.637 62.679 62.100 -0.096 0.000 1.159 143 T CB -0.831 67.985 68.868 -0.088 0.000 0.928 143 T HN -0.035 8.161 8.240 -0.073 0.000 0.538 144 G N 6.946 115.689 108.800 -0.095 0.000 2.195 144 G HA2 -0.495 nan 3.960 nan 0.000 0.246 144 G HA3 -0.495 nan 3.960 nan 0.000 0.246 144 G C -1.066 173.780 174.900 -0.090 0.000 0.984 144 G CA -0.259 44.789 45.100 -0.087 0.000 0.633 144 G HN 0.840 8.962 8.290 -0.111 0.101 0.525 145 E N 1.038 121.185 120.200 -0.089 0.000 2.331 145 E HA 0.082 nan 4.350 nan 0.000 0.272 145 E C -1.462 175.078 176.600 -0.101 0.000 1.036 145 E CA -0.554 55.800 56.400 -0.076 0.000 0.864 145 E CB 1.527 31.192 29.700 -0.060 0.000 1.035 145 E HN -0.457 7.758 8.360 -0.091 0.090 0.408 146 M N 4.096 123.649 119.600 -0.078 0.000 2.364 146 M HA 0.244 nan 4.480 nan 0.000 0.334 146 M C -0.958 175.325 176.300 -0.029 0.000 1.107 146 M CA -1.658 53.594 55.300 -0.080 0.000 0.988 146 M CB 2.782 35.351 32.600 -0.052 0.000 1.673 146 M HN 0.005 8.265 8.290 -0.050 0.000 0.441 147 S N 6.300 121.987 115.700 -0.023 0.000 2.634 147 S HA 0.165 nan 4.470 nan 0.000 0.261 147 S C -0.240 174.380 174.600 0.032 0.000 1.271 147 S CA -0.057 58.141 58.200 -0.003 0.000 0.985 147 S CB 1.945 65.132 63.200 -0.022 0.000 0.968 147 S HN 0.567 8.852 8.310 -0.041 0.000 0.568 148 G N -1.286 107.532 108.800 0.030 0.000 2.543 148 G HA2 0.277 nan 3.960 nan 0.000 0.267 148 G HA3 0.277 nan 3.960 nan 0.000 0.267 148 G C -2.451 172.460 174.900 0.019 0.000 1.406 148 G CA -1.870 43.254 45.100 0.039 0.000 1.048 148 G HN -0.145 8.159 8.290 0.023 0.000 0.548 149 P HA -0.109 nan 4.420 nan 0.000 0.261 149 P C -1.458 175.715 177.300 -0.212 0.000 1.183 149 P CA 0.685 63.683 63.100 -0.169 0.000 0.761 149 P CB 0.126 31.660 31.700 -0.276 0.000 0.785 150 V N 5.911 125.705 119.914 -0.200 0.000 2.407 150 V HA 0.294 nan 4.120 nan 0.000 0.291 150 V C -1.029 175.015 176.094 -0.082 0.000 1.018 150 V CA -0.790 61.456 62.300 -0.089 0.000 0.842 150 V CB 2.057 33.834 31.823 -0.076 0.000 0.996 150 V HN 0.538 8.669 8.190 -0.098 0.000 0.426 151 F N 8.143 128.177 119.950 0.140 0.000 2.424 151 F HA 0.523 nan 4.527 nan 0.000 0.356 151 F C -0.161 175.749 175.800 0.184 0.000 1.110 151 F CA -0.130 57.982 58.000 0.186 0.000 1.161 151 F CB 0.491 39.564 39.000 0.122 0.000 1.115 151 F HN 0.300 8.844 8.300 0.407 0.000 0.507 152 T N 1.071 115.878 114.554 0.420 0.000 2.778 152 T HA 0.283 nan 4.350 nan 0.000 0.293 152 T C -0.818 174.055 174.700 0.287 0.000 1.144 152 T CA -1.693 60.599 62.100 0.321 0.000 1.010 152 T CB 3.215 72.266 68.868 0.305 0.000 1.325 152 T HN 0.255 8.786 8.240 0.484 0.000 0.515 153 D N -0.556 119.962 120.400 0.196 0.000 2.178 153 D HA -0.130 nan 4.640 nan 0.000 0.201 153 D C 1.393 177.751 176.300 0.096 0.000 0.980 153 D CA 2.871 56.951 54.000 0.133 0.000 0.842 153 D CB -0.074 40.780 40.800 0.090 0.000 0.948 153 D HN 0.346 8.819 8.370 0.172 0.000 0.472 154 S N -1.985 113.789 115.700 0.124 0.000 2.406 154 S HA -0.096 nan 4.470 nan 0.000 0.228 154 S C 0.511 175.070 174.600 -0.068 0.000 1.020 154 S CA 2.416 60.636 58.200 0.033 0.000 0.965 154 S CB 1.220 64.453 63.200 0.055 0.000 0.798 154 S HN -0.398 8.013 8.310 0.194 0.016 0.488 155 G N -1.686 107.137 108.800 0.038 0.000 2.398 155 G HA2 0.073 nan 3.960 nan 0.000 0.251 155 G HA3 0.073 nan 3.960 nan 0.000 0.251 155 G C -3.087 171.970 174.900 0.262 0.000 1.277 155 G CA 0.020 45.123 45.100 0.004 0.000 0.927 155 G HN -0.839 7.591 8.290 0.233 0.000 0.477 156 I N 1.470 122.156 120.570 0.194 0.000 2.437 156 I HA 0.635 nan 4.170 nan 0.000 0.298 156 I C -1.090 175.096 176.117 0.114 0.000 0.984 156 I CA -0.796 60.597 61.300 0.155 0.000 1.214 156 I CB 1.920 39.910 38.000 -0.017 0.000 1.365 156 I HN 0.187 8.493 8.210 0.161 0.000 0.469 157 H N 2.670 121.755 119.070 0.025 0.000 2.928 157 H HA 0.822 nan 4.556 nan 0.000 0.371 157 H C -1.091 174.302 175.328 0.108 0.000 1.186 157 H CA -2.888 53.235 56.048 0.126 0.000 1.134 157 H CB 3.910 33.873 29.762 0.334 0.000 1.824 157 H HN 0.667 9.102 8.280 0.258 0.000 0.554 158 I N 0.622 121.397 120.570 0.343 0.000 2.389 158 I HA 0.466 nan 4.170 nan 0.000 0.288 158 I C -1.490 174.874 176.117 0.412 0.000 0.999 158 I CA -0.887 60.603 61.300 0.316 0.000 1.129 158 I CB 1.823 40.044 38.000 0.368 0.000 1.288 158 I HN 0.525 8.925 8.210 0.317 0.000 0.444 159 I N 6.847 127.546 120.570 0.215 0.000 2.377 159 I HA 0.548 nan 4.170 nan 0.000 0.293 159 I C -1.926 174.128 176.117 -0.104 0.000 0.987 159 I CA -1.283 60.081 61.300 0.107 0.000 1.185 159 I CB 2.448 40.387 38.000 -0.102 0.000 1.341 159 I HN 0.637 8.923 8.210 0.127 0.000 0.455 160 L N 7.417 128.470 121.223 -0.284 0.000 2.318 160 L HA 0.542 nan 4.340 nan 0.000 0.277 160 L C -2.319 174.399 176.870 -0.253 0.000 1.008 160 L CA -1.496 53.067 54.840 -0.461 0.000 0.846 160 L CB 2.602 44.013 42.059 -1.080 0.000 1.220 160 L HN 0.563 8.703 8.230 -0.149 0.000 0.423 161 R N 7.231 127.617 120.500 -0.191 0.000 2.291 161 R HA 0.122 nan 4.340 nan 0.000 0.333 161 R C 0.196 176.403 176.300 -0.155 0.000 1.082 161 R CA 0.571 56.571 56.100 -0.167 0.000 0.948 161 R CB 0.507 30.702 30.300 -0.174 0.000 1.009 161 R HN 0.131 8.290 8.270 -0.185 0.000 0.460 162 T N 4.421 118.894 114.554 -0.134 0.000 3.035 162 T HA 0.037 nan 4.350 nan 0.000 0.259 162 T C 0.554 175.192 174.700 -0.104 0.000 1.078 162 T CA 0.853 62.889 62.100 -0.107 0.000 1.132 162 T CB 0.095 68.920 68.868 -0.071 0.000 0.900 162 T HN 0.360 8.527 8.240 -0.122 0.000 0.480 163 E N 0.000 120.120 120.200 -0.134 0.000 2.725 163 E HA 0.000 nan 4.350 nan 0.000 0.291 163 E CA 0.000 56.319 56.400 -0.135 0.000 0.976 163 E CB 0.000 29.624 29.700 -0.126 0.000 0.812 163 E HN 0.000 8.268 8.360 -0.153 0.000 0.440