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 3ikd_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 0.000 176.126 176.300 -0.289 0.000 0.893 54 R CA 0.000 56.051 56.100 -0.082 0.000 0.921 54 R CB 0.000 30.258 30.300 -0.070 0.000 0.687 55 V N -2.878 116.644 119.914 -0.653 0.000 2.994 55 V HA 0.769 nan 4.120 nan 0.000 0.318 55 V C -2.204 173.461 176.094 -0.714 0.000 1.085 55 V CA -3.253 58.608 62.300 -0.732 0.000 0.998 55 V CB 3.119 34.313 31.823 -1.047 0.000 1.063 55 V HN 0.618 8.309 8.190 -0.831 0.000 0.447 56 R N 0.379 120.617 120.500 -0.436 0.000 2.494 56 R HA 0.782 nan 4.340 nan 0.000 0.305 56 R C -1.290 174.928 176.300 -0.138 0.000 0.959 56 R CA -1.130 54.824 56.100 -0.244 0.000 0.864 56 R CB 3.135 33.357 30.300 -0.130 0.000 1.159 56 R HN 0.250 8.190 8.270 -0.376 0.104 0.446 57 C N 5.065 124.413 119.300 0.081 0.000 2.898 57 C HA 0.766 nan 4.460 nan 0.000 0.304 57 C C -1.519 173.592 174.990 0.202 0.000 1.237 57 C CA -1.198 57.909 59.018 0.149 0.000 1.529 57 C CB 3.908 31.829 27.740 0.302 0.000 2.021 57 C HN 0.193 8.545 8.230 0.204 0.000 0.474 58 S N 1.367 117.154 115.700 0.145 0.000 2.578 58 S HA 0.849 nan 4.470 nan 0.000 0.301 58 S C -2.205 172.682 174.600 0.479 0.000 1.091 58 S CA -0.802 57.553 58.200 0.258 0.000 1.032 58 S CB 1.963 65.255 63.200 0.153 0.000 1.064 58 S HN 0.781 9.113 8.310 0.037 0.000 0.508 59 H N -0.747 118.632 119.070 0.514 0.000 3.042 59 H HA 0.646 nan 4.556 nan 0.000 0.346 59 H C -2.720 172.833 175.328 0.375 0.000 1.294 59 H CA -1.563 54.863 56.048 0.630 0.000 1.141 59 H CB 3.366 33.463 29.762 0.558 0.000 1.872 59 H HN 0.571 9.174 8.280 0.757 0.131 0.541 60 L N 1.034 122.329 121.223 0.120 0.000 2.316 60 L HA 0.405 nan 4.340 nan 0.000 0.280 60 L C -2.543 174.183 176.870 -0.240 0.000 1.006 60 L CA -1.844 52.831 54.840 -0.274 0.000 0.836 60 L CB 2.676 44.489 42.059 -0.410 0.000 1.221 60 L HN 0.224 8.719 8.230 0.441 0.000 0.418 61 L N 7.380 128.339 121.223 -0.440 0.000 2.325 61 L HA 0.767 nan 4.340 nan 0.000 0.278 61 L C -2.123 174.613 176.870 -0.223 0.000 1.023 61 L CA -0.963 53.627 54.840 -0.417 0.000 0.811 61 L CB 2.954 44.656 42.059 -0.595 0.000 1.249 61 L HN -0.301 7.659 8.230 -0.449 0.000 0.431 62 V N 6.812 126.638 119.914 -0.146 0.000 2.419 62 V HA 0.321 nan 4.120 nan 0.000 0.287 62 V C -1.257 174.797 176.094 -0.066 0.000 1.017 62 V CA -1.224 61.041 62.300 -0.059 0.000 0.844 62 V CB 1.425 33.273 31.823 0.041 0.000 1.011 62 V HN 0.871 8.972 8.190 -0.149 0.000 0.429 63 K N 7.266 127.594 120.400 -0.121 0.000 2.136 63 K HA 0.398 nan 4.320 nan 0.000 0.237 63 K C -0.777 175.757 176.600 -0.109 0.000 1.048 63 K CA 0.222 56.390 56.287 -0.199 0.000 0.880 63 K CB 0.948 33.334 32.500 -0.190 0.000 1.105 63 K HN -0.066 8.340 8.250 -0.129 -0.234 0.507 64 H N -5.390 113.676 119.070 -0.007 0.000 2.918 64 H HA 0.414 nan 4.556 nan 0.000 0.303 64 H C 1.218 176.548 175.328 0.003 0.000 1.380 64 H CA -1.202 54.846 56.048 0.000 0.000 1.134 64 H CB 1.856 31.633 29.762 0.023 0.000 1.842 64 H HN 0.323 8.274 8.280 -0.549 0.000 0.533 65 S N -0.347 115.485 115.700 0.219 0.000 2.419 65 S HA -0.322 nan 4.470 nan 0.000 0.235 65 S C 1.352 176.051 174.600 0.165 0.000 1.019 65 S CA 3.265 61.543 58.200 0.130 0.000 0.982 65 S CB -0.153 63.099 63.200 0.087 0.000 0.789 65 S HN 0.596 9.032 8.310 0.210 0.000 0.490 66 Q N -0.724 119.307 119.800 0.385 0.000 2.403 66 Q HA 0.087 nan 4.340 nan 0.000 0.203 66 Q C 0.116 176.206 176.000 0.150 0.000 0.932 66 Q CA -0.646 55.323 55.803 0.278 0.000 0.945 66 Q CB 0.298 29.212 28.738 0.294 0.000 1.045 66 Q HN -0.411 8.194 8.270 0.552 -0.003 0.511 67 S N 0.751 116.384 115.700 -0.113 0.000 2.563 67 S HA -0.108 nan 4.470 nan 0.000 0.284 67 S C 0.140 174.705 174.600 -0.059 0.000 1.331 67 S CA 1.363 59.434 58.200 -0.214 0.000 1.047 67 S CB 0.629 63.643 63.200 -0.310 0.000 0.859 67 S HN -0.189 7.871 8.310 -0.135 0.169 0.514 68 R N 4.646 125.129 120.500 -0.028 0.000 2.117 68 R HA -0.289 nan 4.340 nan 0.000 0.243 68 R C -0.075 176.215 176.300 -0.016 0.000 1.143 68 R CA 2.348 58.445 56.100 -0.006 0.000 0.968 68 R CB 0.487 30.788 30.300 0.003 0.000 0.863 68 R HN 0.444 8.699 8.270 -0.026 0.000 0.444 69 R N -2.537 117.942 120.500 -0.035 0.000 2.607 69 R HA 0.401 nan 4.340 nan 0.000 0.278 69 R C -2.279 173.992 176.300 -0.048 0.000 1.637 69 R CA -3.292 52.790 56.100 -0.030 0.000 1.325 69 R CB 1.047 31.334 30.300 -0.022 0.000 1.211 69 R HN -0.110 8.106 8.270 -0.052 0.023 0.565 70 P HA 0.166 nan 4.420 nan 0.000 0.226 70 P C -1.795 175.475 177.300 -0.051 0.000 1.783 70 P CA -0.177 62.890 63.100 -0.055 0.000 0.980 70 P CB -1.577 30.106 31.700 -0.028 0.000 1.967 71 S N 0.827 116.492 115.700 -0.059 0.000 2.547 71 S HA 0.688 nan 4.470 nan 0.000 0.270 71 S C -2.564 171.996 174.600 -0.066 0.000 1.150 71 S CA -0.654 57.514 58.200 -0.055 0.000 0.850 71 S CB 1.831 65.013 63.200 -0.029 0.000 1.118 71 S HN 0.296 8.511 8.310 -0.066 0.056 0.461 72 S N 2.876 118.528 115.700 -0.081 0.000 2.636 72 S HA 0.478 nan 4.470 nan 0.000 0.266 72 S C 0.840 175.399 174.600 -0.069 0.000 1.147 72 S CA -0.515 57.633 58.200 -0.086 0.000 0.815 72 S CB 1.564 64.627 63.200 -0.229 0.000 1.119 72 S HN 0.779 9.039 8.310 -0.083 0.000 0.470 73 W N -1.221 120.061 121.300 -0.031 0.000 2.387 73 W HA -0.129 nan 4.660 nan 0.000 0.272 73 W C -0.209 176.297 176.519 -0.022 0.000 1.224 73 W CA 1.930 59.259 57.345 -0.027 0.000 1.210 73 W CB -0.686 28.754 29.460 -0.034 0.000 1.125 73 W HN 0.519 8.851 8.180 0.254 0.000 0.572 74 R N -1.971 118.027 120.500 -0.837 0.000 2.093 74 R HA -0.121 nan 4.340 nan 0.000 0.224 74 R C 0.167 176.286 176.300 -0.302 0.000 1.101 74 R CA 1.385 57.039 56.100 -0.743 0.000 0.979 74 R CB 0.672 30.426 30.300 -0.909 0.000 0.877 74 R HN -0.503 7.109 8.270 -1.019 0.047 0.441 75 Q N -3.251 116.409 119.800 -0.232 0.000 2.320 75 Q HA 0.176 nan 4.340 nan 0.000 0.272 75 Q C -0.914 175.036 176.000 -0.083 0.000 1.023 75 Q CA -0.937 54.792 55.803 -0.124 0.000 0.855 75 Q CB 3.188 31.857 28.738 -0.115 0.000 1.367 75 Q HN -0.793 7.311 8.270 -0.276 0.000 0.406 76 E N 3.743 123.915 120.200 -0.046 0.000 2.153 76 E HA -0.360 nan 4.350 nan 0.000 0.194 76 E C -0.162 176.418 176.600 -0.032 0.000 0.988 76 E CA 3.086 59.469 56.400 -0.029 0.000 0.811 76 E CB 0.678 30.370 29.700 -0.014 0.000 0.746 76 E HN 0.655 8.992 8.360 -0.039 0.000 0.466 77 Q N -2.433 117.345 119.800 -0.037 0.000 2.275 77 Q HA 0.265 nan 4.340 nan 0.000 0.266 77 Q C -1.336 174.640 176.000 -0.039 0.000 1.002 77 Q CA -1.346 54.438 55.803 -0.032 0.000 0.761 77 Q CB 1.202 29.928 28.738 -0.019 0.000 1.255 77 Q HN -0.391 7.849 8.270 -0.038 0.007 0.446 78 I N 8.316 128.860 120.570 -0.043 0.000 2.308 78 I HA 0.049 nan 4.170 nan 0.000 0.293 78 I C 0.006 176.115 176.117 -0.014 0.000 1.078 78 I CA -1.416 59.858 61.300 -0.043 0.000 1.292 78 I CB -1.500 36.463 38.000 -0.062 0.000 1.423 78 I HN 0.710 8.769 8.210 -0.044 0.124 0.493 79 T N 1.047 115.595 114.554 -0.010 0.000 3.051 79 T HA 0.093 nan 4.350 nan 0.000 0.255 79 T C 0.300 175.009 174.700 0.015 0.000 1.085 79 T CA 0.217 62.319 62.100 0.003 0.000 1.109 79 T CB 0.711 69.575 68.868 -0.006 0.000 0.921 79 T HN -0.269 7.958 8.240 -0.022 0.000 0.488 80 R N 1.390 121.898 120.500 0.014 0.000 2.638 80 R HA -0.104 nan 4.340 nan 0.000 0.268 80 R C 0.400 176.734 176.300 0.056 0.000 1.006 80 R CA 0.054 56.168 56.100 0.023 0.000 1.088 80 R CB -0.084 30.224 30.300 0.014 0.000 0.950 80 R HN -0.408 7.862 8.270 -0.001 0.000 0.419 81 T N -1.205 113.366 114.554 0.027 0.000 2.828 81 T HA 0.068 nan 4.350 nan 0.000 0.290 81 T C 0.905 175.588 174.700 -0.029 0.000 1.019 81 T CA -0.875 61.230 62.100 0.007 0.000 1.031 81 T CB 1.771 70.629 68.868 -0.018 0.000 1.001 81 T HN 0.067 8.604 8.240 0.009 -0.292 0.531 82 Q N 1.918 121.600 119.800 -0.196 0.000 2.061 82 Q HA -0.473 nan 4.340 nan 0.000 0.204 82 Q C 1.993 177.930 176.000 -0.103 0.000 0.984 82 Q CA 4.766 60.328 55.803 -0.403 0.000 0.846 82 Q CB -0.220 28.163 28.738 -0.593 0.000 0.902 82 Q HN 0.715 8.872 8.270 -0.189 0.000 0.421 83 E N -1.197 118.966 120.200 -0.060 0.000 2.118 83 E HA -0.286 nan 4.350 nan 0.000 0.195 83 E C 2.238 178.832 176.600 -0.009 0.000 0.992 83 E CA 2.946 59.340 56.400 -0.010 0.000 0.804 83 E CB -0.744 28.946 29.700 -0.017 0.000 0.741 83 E HN 0.407 8.718 8.360 -0.083 0.000 0.458 84 E N -0.187 120.003 120.200 -0.018 0.000 2.110 84 E HA -0.331 nan 4.350 nan 0.000 0.193 84 E C 2.322 178.909 176.600 -0.021 0.000 0.988 84 E CA 2.674 59.060 56.400 -0.024 0.000 0.804 84 E CB -0.241 29.447 29.700 -0.021 0.000 0.745 84 E HN -0.587 7.650 8.360 -0.022 0.110 0.458 85 A N 0.248 123.078 122.820 0.017 0.000 1.877 85 A HA -0.208 nan 4.320 nan 0.000 0.216 85 A C 1.917 179.512 177.584 0.017 0.000 1.186 85 A CA 3.131 55.196 52.037 0.046 0.000 0.620 85 A CB -0.561 18.536 19.000 0.161 0.000 0.822 85 A HN 0.146 8.310 8.150 0.024 0.000 0.443 86 L N -1.251 119.988 121.223 0.028 0.000 2.079 86 L HA -0.382 nan 4.340 nan 0.000 0.210 86 L C 1.602 178.462 176.870 -0.016 0.000 1.081 86 L CA 3.034 57.886 54.840 0.021 0.000 0.752 86 L CB -0.423 41.699 42.059 0.106 0.000 0.896 86 L HN 0.205 8.458 8.230 0.039 0.000 0.433 87 E N -0.316 119.863 120.200 -0.035 0.000 2.051 87 E HA -0.353 nan 4.350 nan 0.000 0.192 87 E C 2.393 178.900 176.600 -0.155 0.000 0.991 87 E CA 3.379 59.733 56.400 -0.076 0.000 0.799 87 E CB -0.075 29.583 29.700 -0.071 0.000 0.748 87 E HN -0.377 7.970 8.360 -0.019 0.001 0.449 88 L N -0.223 120.890 121.223 -0.184 0.000 2.017 88 L HA -0.379 nan 4.340 nan 0.000 0.208 88 L C 2.375 178.992 176.870 -0.422 0.000 1.073 88 L CA 3.218 57.830 54.840 -0.379 0.000 0.745 88 L CB -0.097 41.815 42.059 -0.244 0.000 0.894 88 L HN -0.076 8.013 8.230 -0.121 0.068 0.432 89 I N -0.665 119.847 120.570 -0.096 0.000 2.127 89 I HA -0.613 nan 4.170 nan 0.000 0.241 89 I C 2.032 178.149 176.117 -0.000 0.000 1.075 89 I CA 3.628 64.960 61.300 0.053 0.000 1.334 89 I CB -1.344 36.675 38.000 0.031 0.000 1.040 89 I HN 0.416 8.591 8.210 -0.060 0.000 0.405 90 N N -0.331 118.340 118.700 -0.048 0.000 2.104 90 N HA -0.291 nan 4.740 nan 0.000 0.190 90 N C 2.610 178.078 175.510 -0.069 0.000 1.024 90 N CA 3.731 56.762 53.050 -0.033 0.000 0.853 90 N CB -0.269 38.200 38.487 -0.030 0.000 1.008 90 N HN 0.261 8.606 8.380 -0.058 0.000 0.424 91 G N -0.199 108.492 108.800 -0.182 0.000 2.421 91 G HA2 -0.273 nan 3.960 nan 0.000 0.216 91 G HA3 -0.273 nan 3.960 nan 0.000 0.216 91 G C 1.490 176.285 174.900 -0.176 0.000 1.171 91 G CA 2.180 47.142 45.100 -0.230 0.000 0.775 91 G HN 0.165 8.322 8.290 -0.222 0.000 0.543 92 Y N 1.864 122.133 120.300 -0.051 0.000 2.114 92 Y HA -0.305 nan 4.550 nan 0.000 0.284 92 Y C 2.384 178.288 175.900 0.006 0.000 1.143 92 Y CA 2.115 60.195 58.100 -0.034 0.000 1.135 92 Y CB -0.546 37.884 38.460 -0.051 0.000 0.980 92 Y HN -0.219 7.786 8.280 -0.459 0.000 0.499 93 I N -1.077 119.599 120.570 0.176 0.000 2.145 93 I HA -0.730 nan 4.170 nan 0.000 0.244 93 I C 1.940 178.118 176.117 0.103 0.000 1.075 93 I CA 4.136 65.520 61.300 0.139 0.000 1.332 93 I CB -0.601 37.462 38.000 0.106 0.000 1.033 93 I HN 0.306 8.620 8.210 0.174 0.000 0.410 94 Q N -1.386 118.452 119.800 0.063 0.000 2.096 94 Q HA -0.376 nan 4.340 nan 0.000 0.204 94 Q C 2.552 178.588 176.000 0.060 0.000 0.982 94 Q CA 3.127 58.957 55.803 0.045 0.000 0.850 94 Q CB -1.040 27.705 28.738 0.012 0.000 0.901 94 Q HN -0.094 8.202 8.270 0.043 0.000 0.422 95 K N -0.281 120.165 120.400 0.077 0.000 2.097 95 K HA -0.209 nan 4.320 nan 0.000 0.206 95 K C 2.728 179.388 176.600 0.100 0.000 1.049 95 K CA 2.852 59.194 56.287 0.090 0.000 0.933 95 K CB -0.721 31.856 32.500 0.129 0.000 0.717 95 K HN -0.365 7.859 8.250 0.077 0.072 0.442 96 I N 0.155 120.798 120.570 0.122 0.000 2.163 96 I HA -0.473 nan 4.170 nan 0.000 0.240 96 I C 2.129 178.309 176.117 0.105 0.000 1.081 96 I CA 3.678 65.057 61.300 0.131 0.000 1.353 96 I CB -0.237 37.875 38.000 0.187 0.000 1.054 96 I HN 0.052 8.228 8.210 0.133 0.114 0.407 97 K N -1.061 119.396 120.400 0.094 0.000 2.103 97 K HA -0.274 nan 4.320 nan 0.000 0.207 97 K C 2.056 178.688 176.600 0.055 0.000 1.048 97 K CA 2.761 59.090 56.287 0.069 0.000 0.930 97 K CB 0.070 32.606 32.500 0.060 0.000 0.716 97 K HN 0.117 8.430 8.250 0.105 0.000 0.444 98 S N -3.073 112.659 115.700 0.053 0.000 2.489 98 S HA -0.069 nan 4.470 nan 0.000 0.228 98 S C 1.128 175.755 174.600 0.045 0.000 0.995 98 S CA 1.277 59.502 58.200 0.043 0.000 0.934 98 S CB 1.039 64.262 63.200 0.038 0.000 0.771 98 S HN -0.086 8.259 8.310 0.058 0.000 0.522 99 G N 1.151 109.985 108.800 0.055 0.000 2.176 99 G HA2 -0.335 nan 3.960 nan 0.000 0.253 99 G HA3 -0.335 nan 3.960 nan 0.000 0.253 99 G C 0.233 175.166 174.900 0.054 0.000 0.979 99 G CA 0.413 45.545 45.100 0.054 0.000 0.641 99 G HN -0.573 7.615 8.290 0.064 0.141 0.530 100 E N 0.089 120.322 120.200 0.055 0.000 2.118 100 E HA -0.287 nan 4.350 nan 0.000 0.195 100 E C 0.421 177.059 176.600 0.063 0.000 0.992 100 E CA 1.873 58.306 56.400 0.054 0.000 0.804 100 E CB 0.388 30.121 29.700 0.055 0.000 0.741 100 E HN -0.377 7.945 8.360 0.054 0.070 0.458 101 E N -2.673 117.573 120.200 0.077 0.000 2.343 101 E HA 0.183 nan 4.350 nan 0.000 0.270 101 E C -1.991 174.661 176.600 0.087 0.000 0.895 101 E CA -1.460 54.989 56.400 0.082 0.000 0.767 101 E CB 3.058 32.823 29.700 0.108 0.000 1.248 101 E HN -0.648 7.734 8.360 0.081 0.026 0.440 102 D N -0.548 119.900 120.400 0.079 0.000 2.268 102 D HA 0.147 nan 4.640 nan 0.000 0.249 102 D C 0.841 177.222 176.300 0.134 0.000 1.008 102 D CA -1.006 53.062 54.000 0.113 0.000 0.939 102 D CB 1.036 41.896 40.800 0.099 0.000 1.170 102 D HN 0.006 8.414 8.370 0.063 0.000 0.468 103 F N 1.904 121.875 119.950 0.036 0.000 2.063 103 F HA -0.574 nan 4.527 nan 0.000 0.298 103 F C 1.054 176.862 175.800 0.013 0.000 1.109 103 F CA 4.204 62.224 58.000 0.033 0.000 1.212 103 F CB 0.238 39.263 39.000 0.041 0.000 0.973 103 F HN 0.503 9.005 8.300 0.337 0.000 0.480 104 E N -2.106 118.264 120.200 0.282 0.000 2.085 104 E HA -0.387 nan 4.350 nan 0.000 0.194 104 E C 2.763 179.352 176.600 -0.018 0.000 0.994 104 E CA 3.734 60.226 56.400 0.153 0.000 0.801 104 E CB -0.862 28.925 29.700 0.144 0.000 0.743 104 E HN 0.299 8.897 8.360 0.396 0.000 0.453 105 S N -0.071 115.612 115.700 -0.029 0.000 2.355 105 S HA -0.227 nan 4.470 nan 0.000 0.222 105 S C 2.100 176.605 174.600 -0.158 0.000 1.031 105 S CA 3.503 61.655 58.200 -0.079 0.000 0.993 105 S CB -0.191 62.988 63.200 -0.035 0.000 0.859 105 S HN -0.368 8.218 8.310 0.017 -0.265 0.453 106 L N 1.049 122.179 121.223 -0.154 0.000 2.017 106 L HA -0.376 nan 4.340 nan 0.000 0.208 106 L C 1.793 178.468 176.870 -0.323 0.000 1.073 106 L CA 3.090 57.814 54.840 -0.193 0.000 0.745 106 L CB -0.350 41.585 42.059 -0.208 0.000 0.894 106 L HN -0.438 7.729 8.230 -0.104 0.000 0.432 107 A N -1.699 120.882 122.820 -0.399 0.000 1.908 107 A HA -0.390 nan 4.320 nan 0.000 0.218 107 A C 2.387 179.863 177.584 -0.179 0.000 1.181 107 A CA 3.488 55.322 52.037 -0.338 0.000 0.627 107 A CB -0.861 17.936 19.000 -0.338 0.000 0.818 107 A HN 0.429 8.293 8.150 -0.478 0.000 0.445 108 S N -1.471 114.127 115.700 -0.170 0.000 2.382 108 S HA -0.307 nan 4.470 nan 0.000 0.228 108 S C 1.988 176.489 174.600 -0.165 0.000 1.027 108 S CA 2.938 61.041 58.200 -0.161 0.000 0.991 108 S CB -0.183 62.918 63.200 -0.164 0.000 0.823 108 S HN -0.246 7.960 8.310 -0.173 0.000 0.469 109 Q N 0.105 119.707 119.800 -0.330 0.000 2.049 109 Q HA -0.195 nan 4.340 nan 0.000 0.198 109 Q C 1.270 176.924 176.000 -0.576 0.000 0.971 109 Q CA 2.930 58.347 55.803 -0.643 0.000 0.833 109 Q CB 0.913 28.830 28.738 -1.368 0.000 0.896 109 Q HN -0.530 7.535 8.270 -0.341 0.000 0.434 110 F N -7.307 112.600 119.950 -0.073 0.000 2.706 110 F HA 0.202 nan 4.527 nan 0.000 0.308 110 F C -0.540 175.155 175.800 -0.174 0.000 1.095 110 F CA -1.101 56.800 58.000 -0.166 0.000 1.244 110 F CB 1.368 40.124 39.000 -0.406 0.000 1.063 110 F HN -0.021 7.981 8.300 -0.331 0.099 0.582 111 S N 0.939 116.666 115.700 0.046 0.000 2.549 111 S HA -0.158 nan 4.470 nan 0.000 0.279 111 S C 0.829 175.469 174.600 0.067 0.000 1.321 111 S CA 0.159 58.344 58.200 -0.025 0.000 1.054 111 S CB 0.842 63.979 63.200 -0.106 0.000 0.899 111 S HN -0.538 7.817 8.310 0.075 0.000 0.497 112 D N 6.557 126.898 120.400 -0.097 0.000 2.363 112 D HA -0.029 nan 4.640 nan 0.000 0.226 112 D C -0.575 175.734 176.300 0.015 0.000 1.020 112 D CA 1.448 55.347 54.000 -0.168 0.000 0.892 112 D CB -0.100 40.581 40.800 -0.198 0.000 0.900 112 D HN 0.181 8.373 8.370 -0.140 0.094 0.531 113 C N 0.893 120.244 119.300 0.085 0.000 2.388 113 C HA 0.259 nan 4.460 nan 0.000 0.362 113 C C 1.531 176.657 174.990 0.226 0.000 1.266 113 C CA -1.609 57.476 59.018 0.111 0.000 2.028 113 C CB 1.008 28.765 27.740 0.029 0.000 2.440 113 C HN -0.565 7.576 8.230 0.047 0.117 0.547 114 S N 7.899 123.700 115.700 0.169 0.000 2.420 114 S HA -0.430 nan 4.470 nan 0.000 0.237 114 S C 1.273 175.848 174.600 -0.041 0.000 1.023 114 S CA 3.196 61.422 58.200 0.044 0.000 0.991 114 S CB -0.435 62.781 63.200 0.026 0.000 0.792 114 S HN 0.765 9.160 8.310 0.143 0.000 0.488 115 S N 2.057 117.782 115.700 0.042 0.000 2.584 115 S HA -0.240 nan 4.470 nan 0.000 0.240 115 S C 1.354 175.951 174.600 -0.006 0.000 0.975 115 S CA 1.919 60.145 58.200 0.043 0.000 0.949 115 S CB -0.767 62.528 63.200 0.159 0.000 0.761 115 S HN -0.592 7.761 8.310 0.094 0.014 0.536 116 A N 2.251 125.038 122.820 -0.054 0.000 1.940 116 A HA -0.308 nan 4.320 nan 0.000 0.219 116 A C 1.727 179.178 177.584 -0.223 0.000 1.176 116 A CA 2.804 54.777 52.037 -0.107 0.000 0.631 116 A CB -0.624 18.346 19.000 -0.051 0.000 0.814 116 A HN 0.324 8.312 8.150 0.003 0.164 0.446 117 K N -1.798 118.413 120.400 -0.315 0.000 2.152 117 K HA -0.255 nan 4.320 nan 0.000 0.206 117 K C 0.641 177.151 176.600 -0.150 0.000 1.048 117 K CA 2.340 58.457 56.287 -0.283 0.000 0.933 117 K CB -0.130 32.199 32.500 -0.285 0.000 0.721 117 K HN -0.259 7.765 8.250 -0.355 0.013 0.447 118 A N -1.479 121.288 122.820 -0.089 0.000 2.640 118 A HA 0.204 nan 4.320 nan 0.000 0.282 118 A C -1.105 176.483 177.584 0.006 0.000 1.357 118 A CA -1.312 50.706 52.037 -0.031 0.000 0.946 118 A CB 0.117 19.114 19.000 -0.004 0.000 1.065 118 A HN -0.477 7.439 8.150 -0.089 0.181 0.541 119 R N -3.890 116.598 120.500 -0.019 0.000 3.405 119 R HA -0.527 nan 4.340 nan 0.000 0.258 119 R C -0.095 176.273 176.300 0.113 0.000 1.030 119 R CA 0.869 56.980 56.100 0.019 0.000 0.691 119 R CB -2.851 27.470 30.300 0.036 0.000 1.093 119 R HN -0.044 8.088 8.270 -0.067 0.098 0.448 120 G N -5.108 103.762 108.800 0.116 0.000 2.205 120 G HA2 -0.524 nan 3.960 nan 0.000 0.261 120 G HA3 -0.524 nan 3.960 nan 0.000 0.261 120 G C -0.798 174.294 174.900 0.321 0.000 0.980 120 G CA -0.106 45.148 45.100 0.257 0.000 0.632 120 G HN 0.157 8.447 8.290 0.051 0.031 0.533 121 D N 1.572 122.093 120.400 0.202 0.000 2.434 121 D HA 0.014 nan 4.640 nan 0.000 0.252 121 D C 0.698 177.087 176.300 0.147 0.000 1.185 121 D CA 0.999 55.097 54.000 0.162 0.000 0.886 121 D CB 0.234 41.092 40.800 0.097 0.000 1.148 121 D HN -0.493 7.896 8.370 0.152 0.072 0.483 122 L N 5.060 126.377 121.223 0.157 0.000 2.416 122 L HA 0.079 nan 4.340 nan 0.000 0.216 122 L C 0.650 177.596 176.870 0.126 0.000 1.098 122 L CA 0.155 55.055 54.840 0.101 0.000 0.840 122 L CB -0.168 41.915 42.059 0.040 0.000 0.981 122 L HN 0.570 8.811 8.230 0.193 0.105 0.462 123 G N -1.828 107.063 108.800 0.151 0.000 2.610 123 G HA2 -0.273 nan 3.960 nan 0.000 0.304 123 G HA3 -0.273 nan 3.960 nan 0.000 0.304 123 G C -2.352 172.657 174.900 0.181 0.000 1.309 123 G CA -0.664 44.514 45.100 0.129 0.000 0.906 123 G HN -0.782 7.735 8.290 0.146 -0.139 0.521 124 A N 0.739 123.626 122.820 0.111 0.000 2.302 124 A HA 0.888 nan 4.320 nan 0.000 0.285 124 A C -1.025 176.656 177.584 0.162 0.000 1.105 124 A CA -1.067 50.989 52.037 0.032 0.000 0.816 124 A CB 1.387 20.366 19.000 -0.035 0.000 1.067 124 A HN 0.028 8.231 8.150 0.089 0.000 0.489 125 F N -3.572 116.399 119.950 0.035 0.000 2.650 125 F HA 0.402 nan 4.527 nan 0.000 0.310 125 F C -2.415 173.481 175.800 0.159 0.000 1.112 125 F CA -1.141 56.913 58.000 0.089 0.000 0.986 125 F CB 2.172 41.243 39.000 0.119 0.000 1.285 125 F HN 0.622 8.580 8.300 -0.570 0.000 0.440 126 S N -0.125 115.762 115.700 0.311 0.000 2.707 126 S HA 0.253 nan 4.470 nan 0.000 0.276 126 S C -0.601 174.232 174.600 0.389 0.000 1.179 126 S CA -1.817 56.566 58.200 0.305 0.000 0.992 126 S CB 1.728 65.032 63.200 0.173 0.000 1.030 126 S HN 0.325 9.164 8.310 0.322 -0.336 0.554 127 R N -0.935 119.679 120.500 0.189 0.000 2.784 127 R HA -0.244 nan 4.340 nan 0.000 0.266 127 R C 1.536 177.885 176.300 0.082 0.000 1.044 127 R CA 1.578 57.687 56.100 0.016 0.000 1.151 127 R CB -0.163 30.012 30.300 -0.209 0.000 1.037 127 R HN 0.378 8.726 8.270 0.131 0.000 0.478 128 G N 4.465 113.305 108.800 0.067 0.000 3.206 128 G HA2 -0.444 nan 3.960 nan 0.000 0.217 128 G HA3 -0.444 nan 3.960 nan 0.000 0.217 128 G C 0.653 175.604 174.900 0.085 0.000 1.350 128 G CA 0.877 46.014 45.100 0.061 0.000 0.836 128 G HN 0.477 9.036 8.290 0.032 -0.250 0.548 129 Q N 2.058 121.931 119.800 0.122 0.000 2.047 129 Q HA -0.335 nan 4.340 nan 0.000 0.211 129 Q C 0.587 176.595 176.000 0.014 0.000 1.005 129 Q CA 2.163 58.017 55.803 0.086 0.000 0.866 129 Q CB 0.224 29.047 28.738 0.142 0.000 0.938 129 Q HN -0.059 8.243 8.270 0.160 0.063 0.414 130 M N -2.279 117.322 119.600 0.001 0.000 2.255 130 M HA 0.077 nan 4.480 nan 0.000 0.336 130 M C -0.080 176.226 176.300 0.011 0.000 1.135 130 M CA -0.345 54.895 55.300 -0.099 0.000 1.145 130 M CB 0.458 32.934 32.600 -0.205 0.000 1.473 130 M HN -0.042 8.314 8.290 0.110 0.000 0.462 131 Q N 1.031 120.817 119.800 -0.022 0.000 2.354 131 Q HA -0.132 nan 4.340 nan 0.000 0.310 131 Q C 0.791 176.857 176.000 0.110 0.000 1.104 131 Q CA 0.664 56.493 55.803 0.044 0.000 0.968 131 Q CB 0.499 29.265 28.738 0.046 0.000 1.251 131 Q HN 0.191 8.387 8.270 -0.123 0.000 0.411 132 K N 3.674 124.126 120.400 0.086 0.000 2.009 132 K HA -0.230 nan 4.320 nan 0.000 0.210 132 K C 0.131 176.790 176.600 0.100 0.000 1.049 132 K CA 5.021 61.359 56.287 0.085 0.000 0.929 132 K CB -1.768 30.765 32.500 0.055 0.000 0.714 132 K HN 0.643 8.932 8.250 0.064 0.000 0.440 133 P HA -0.232 nan 4.420 nan 0.000 0.217 133 P C 1.467 178.814 177.300 0.079 0.000 1.148 133 P CA 2.636 65.792 63.100 0.094 0.000 0.828 133 P CB -0.479 31.290 31.700 0.114 0.000 0.783 134 F N -0.245 119.679 119.950 -0.043 0.000 2.128 134 F HA -0.293 nan 4.527 nan 0.000 0.295 134 F C 1.219 177.052 175.800 0.055 0.000 1.100 134 F CA 3.365 61.313 58.000 -0.087 0.000 1.260 134 F CB 0.537 39.427 39.000 -0.184 0.000 1.009 134 F HN -0.701 7.707 8.300 0.230 0.030 0.476 135 E N 0.060 120.404 120.200 0.239 0.000 2.058 135 E HA -0.516 nan 4.350 nan 0.000 0.194 135 E C 2.055 178.810 176.600 0.258 0.000 0.997 135 E CA 3.735 60.347 56.400 0.353 0.000 0.801 135 E CB -0.221 29.654 29.700 0.292 0.000 0.746 135 E HN -0.132 8.411 8.360 0.304 0.000 0.450 136 D N -0.637 119.834 120.400 0.118 0.000 2.106 136 D HA -0.339 nan 4.640 nan 0.000 0.191 136 D C 2.374 178.714 176.300 0.066 0.000 0.997 136 D CA 3.236 57.284 54.000 0.080 0.000 0.834 136 D CB -0.491 40.337 40.800 0.046 0.000 0.956 136 D HN 0.007 8.437 8.370 0.099 0.000 0.448 137 A N -0.983 121.828 122.820 -0.015 0.000 1.883 137 A HA -0.290 nan 4.320 nan 0.000 0.217 137 A C 1.584 179.111 177.584 -0.096 0.000 1.186 137 A CA 2.794 54.789 52.037 -0.069 0.000 0.624 137 A CB -0.405 18.505 19.000 -0.150 0.000 0.822 137 A HN -0.366 7.770 8.150 -0.023 0.000 0.444 138 S N -1.017 114.584 115.700 -0.165 0.000 2.351 138 S HA -0.280 nan 4.470 nan 0.000 0.220 138 S C 2.512 177.047 174.600 -0.109 0.000 1.035 138 S CA 3.742 61.846 58.200 -0.160 0.000 1.031 138 S CB 0.209 63.369 63.200 -0.067 0.000 0.928 138 S HN -0.411 7.731 8.310 -0.280 0.000 0.433 139 F N 0.262 120.178 119.950 -0.056 0.000 2.365 139 F HA -0.270 nan 4.527 nan 0.000 0.300 139 F C 0.357 176.128 175.800 -0.049 0.000 1.090 139 F CA 2.600 60.568 58.000 -0.053 0.000 1.408 139 F CB -0.075 38.910 39.000 -0.025 0.000 1.060 139 F HN -0.230 8.359 8.300 0.481 0.000 0.534 140 A N -3.224 119.674 122.820 0.131 0.000 2.209 140 A HA -0.107 nan 4.320 nan 0.000 0.212 140 A C -0.253 177.338 177.584 0.011 0.000 1.158 140 A CA 0.459 52.532 52.037 0.060 0.000 0.742 140 A CB 0.152 19.177 19.000 0.041 0.000 0.790 140 A HN -0.527 7.688 8.150 0.141 0.019 0.472 141 L N -1.513 119.695 121.223 -0.026 0.000 2.334 141 L HA 0.074 nan 4.340 nan 0.000 0.277 141 L C -0.558 176.274 176.870 -0.064 0.000 1.075 141 L CA -1.108 53.700 54.840 -0.052 0.000 0.804 141 L CB 0.955 42.964 42.059 -0.084 0.000 1.174 141 L HN -0.707 7.319 8.230 -0.039 0.181 0.438 142 R N 1.617 122.086 120.500 -0.051 0.000 2.615 142 R HA 0.067 nan 4.340 nan 0.000 0.270 142 R C -0.327 175.927 176.300 -0.077 0.000 1.081 142 R CA -0.211 55.857 56.100 -0.054 0.000 1.154 142 R CB 0.433 30.711 30.300 -0.037 0.000 1.063 142 R HN -0.007 8.551 8.270 -0.039 -0.312 0.519 143 T N -3.236 111.269 114.554 -0.082 0.000 2.946 143 T HA -0.142 nan 4.350 nan 0.000 0.311 143 T C 1.051 175.702 174.700 -0.082 0.000 1.063 143 T CA 0.690 62.734 62.100 -0.095 0.000 1.139 143 T CB -0.552 68.264 68.868 -0.087 0.000 0.994 143 T HN -0.062 8.136 8.240 -0.069 0.000 0.547 144 G N 6.281 115.024 108.800 -0.095 0.000 2.234 144 G HA2 -0.519 nan 3.960 nan 0.000 0.260 144 G HA3 -0.519 nan 3.960 nan 0.000 0.260 144 G C -0.567 174.281 174.900 -0.086 0.000 0.987 144 G CA -0.102 44.946 45.100 -0.087 0.000 0.625 144 G HN 0.789 8.905 8.290 -0.114 0.106 0.532 145 E N 1.179 121.329 120.200 -0.084 0.000 2.354 145 E HA 0.020 nan 4.350 nan 0.000 0.269 145 E C -1.396 175.154 176.600 -0.083 0.000 1.036 145 E CA -0.214 56.146 56.400 -0.068 0.000 0.876 145 E CB 1.163 30.831 29.700 -0.053 0.000 1.009 145 E HN -0.209 7.996 8.360 -0.085 0.103 0.416 146 M N 2.924 122.494 119.600 -0.051 0.000 2.336 146 M HA 0.188 nan 4.480 nan 0.000 0.342 146 M C -1.057 175.249 176.300 0.009 0.000 1.128 146 M CA -1.499 53.780 55.300 -0.034 0.000 1.016 146 M CB 2.341 34.948 32.600 0.011 0.000 1.665 146 M HN -0.022 8.250 8.290 -0.029 0.000 0.445 147 S N 5.466 121.180 115.700 0.024 0.000 2.645 147 S HA 0.176 nan 4.470 nan 0.000 0.266 147 S C -0.048 174.592 174.600 0.067 0.000 1.258 147 S CA -0.257 57.963 58.200 0.033 0.000 0.990 147 S CB 1.516 64.724 63.200 0.014 0.000 0.967 147 S HN 0.661 8.869 8.310 0.024 0.116 0.556 148 G N -0.338 108.495 108.800 0.056 0.000 2.509 148 G HA2 0.309 nan 3.960 nan 0.000 0.269 148 G HA3 0.309 nan 3.960 nan 0.000 0.269 148 G C -2.642 172.288 174.900 0.050 0.000 1.416 148 G CA -1.946 43.192 45.100 0.063 0.000 1.052 148 G HN -0.057 8.260 8.290 0.045 0.000 0.542 149 P HA -0.117 nan 4.420 nan 0.000 0.261 149 P C -1.477 175.740 177.300 -0.139 0.000 1.183 149 P CA 0.722 63.762 63.100 -0.101 0.000 0.761 149 P CB 0.153 31.749 31.700 -0.173 0.000 0.785 150 V N 5.826 125.643 119.914 -0.162 0.000 2.350 150 V HA 0.287 nan 4.120 nan 0.000 0.285 150 V C -0.828 175.184 176.094 -0.136 0.000 1.014 150 V CA -0.810 61.438 62.300 -0.086 0.000 0.831 150 V CB 1.655 33.446 31.823 -0.053 0.000 1.000 150 V HN 0.620 8.660 8.190 -0.071 0.107 0.433 151 F N 8.291 128.313 119.950 0.120 0.000 2.420 151 F HA 0.433 nan 4.527 nan 0.000 0.352 151 F C 0.057 175.939 175.800 0.137 0.000 1.108 151 F CA 0.101 58.194 58.000 0.155 0.000 1.162 151 F CB 0.380 39.450 39.000 0.116 0.000 1.118 151 F HN 0.290 8.816 8.300 0.377 0.000 0.510 152 T N 0.137 114.900 114.554 0.349 0.000 2.812 152 T HA 0.397 nan 4.350 nan 0.000 0.294 152 T C 0.557 175.405 174.700 0.247 0.000 1.159 152 T CA -1.612 60.644 62.100 0.260 0.000 1.008 152 T CB 3.097 72.108 68.868 0.238 0.000 1.289 152 T HN 0.210 8.690 8.240 0.400 0.000 0.514 153 D N 1.123 121.626 120.400 0.171 0.000 2.133 153 D HA -0.304 nan 4.640 nan 0.000 0.195 153 D C 1.578 177.931 176.300 0.088 0.000 0.997 153 D CA 3.433 57.507 54.000 0.123 0.000 0.840 153 D CB -0.072 40.777 40.800 0.082 0.000 0.947 153 D HN 0.379 8.902 8.370 0.150 -0.063 0.452 154 S N -2.432 113.328 115.700 0.100 0.000 2.453 154 S HA -0.108 nan 4.470 nan 0.000 0.231 154 S C 0.424 174.996 174.600 -0.047 0.000 1.005 154 S CA 1.785 60.005 58.200 0.033 0.000 0.949 154 S CB 0.740 63.983 63.200 0.072 0.000 0.774 154 S HN -0.227 8.333 8.310 0.143 -0.164 0.510 155 G N -1.193 107.645 108.800 0.062 0.000 2.340 155 G HA2 -0.054 nan 3.960 nan 0.000 0.282 155 G HA3 -0.054 nan 3.960 nan 0.000 0.282 155 G C -2.825 172.231 174.900 0.260 0.000 1.312 155 G CA -0.302 44.794 45.100 -0.007 0.000 0.942 155 G HN -0.644 7.566 8.290 0.172 0.182 0.495 156 I N 1.383 122.062 120.570 0.181 0.000 2.359 156 I HA 0.453 nan 4.170 nan 0.000 0.294 156 I C -0.776 175.430 176.117 0.148 0.000 0.987 156 I CA -0.483 60.880 61.300 0.106 0.000 1.225 156 I CB 0.762 38.712 38.000 -0.084 0.000 1.366 156 I HN 0.267 8.552 8.210 0.124 0.000 0.466 157 H N 5.570 124.641 119.070 0.002 0.000 2.771 157 H HA 0.820 nan 4.556 nan 0.000 0.367 157 H C -1.031 174.370 175.328 0.122 0.000 1.172 157 H CA -3.068 53.054 56.048 0.124 0.000 1.186 157 H CB 3.836 33.798 29.762 0.333 0.000 1.790 157 H HN 0.747 9.059 8.280 0.243 0.115 0.556 158 I N 0.615 121.404 120.570 0.364 0.000 2.410 158 I HA 0.395 nan 4.170 nan 0.000 0.286 158 I C -1.412 174.994 176.117 0.482 0.000 1.009 158 I CA -0.836 60.670 61.300 0.342 0.000 1.111 158 I CB 1.484 39.693 38.000 0.348 0.000 1.262 158 I HN 0.461 8.898 8.210 0.377 0.000 0.443 159 I N 7.017 127.765 120.570 0.297 0.000 2.392 159 I HA 0.576 nan 4.170 nan 0.000 0.295 159 I C -1.790 174.323 176.117 -0.007 0.000 0.985 159 I CA -1.181 60.236 61.300 0.196 0.000 1.221 159 I CB 1.977 39.962 38.000 -0.025 0.000 1.366 159 I HN 0.908 9.237 8.210 0.198 0.000 0.467 160 L N 7.654 128.763 121.223 -0.189 0.000 2.345 160 L HA 0.547 nan 4.340 nan 0.000 0.274 160 L C -2.406 174.327 176.870 -0.228 0.000 0.999 160 L CA -1.457 53.142 54.840 -0.401 0.000 0.849 160 L CB 2.797 44.236 42.059 -1.032 0.000 1.220 160 L HN 0.821 9.010 8.230 -0.068 0.000 0.422 161 R N 7.204 127.598 120.500 -0.177 0.000 2.345 161 R HA 0.091 nan 4.340 nan 0.000 0.331 161 R C 0.259 176.464 176.300 -0.157 0.000 1.067 161 R CA 0.642 56.643 56.100 -0.164 0.000 0.962 161 R CB 0.482 30.675 30.300 -0.178 0.000 0.987 161 R HN 0.010 8.180 8.270 -0.166 0.000 0.451 162 T N 4.245 118.717 114.554 -0.137 0.000 3.009 162 T HA 0.111 nan 4.350 nan 0.000 0.258 162 T C 0.269 174.905 174.700 -0.107 0.000 1.063 162 T CA 0.915 62.947 62.100 -0.113 0.000 1.139 162 T CB 0.300 69.118 68.868 -0.082 0.000 0.890 162 T HN 0.468 8.635 8.240 -0.121 0.000 0.471 163 E N 0.000 120.120 120.200 -0.133 0.000 2.725 163 E HA 0.000 nan 4.350 nan 0.000 0.291 163 E CA 0.000 56.320 56.400 -0.134 0.000 0.976 163 E CB 0.000 29.628 29.700 -0.121 0.000 0.812 163 E HN 0.000 8.270 8.360 -0.150 0.000 0.440