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 3q2s_1_C DATA FIRST_RESID 81 DATA SEQUENCE IALYIGNLTW WTTDEDLTEA VHSLGVNDIL EIKFFENRAN GQSKGFALVG DATA SEQUENCE VGSEASSKKL MDLLPKRELH GQNPVVTPVN KQFLSQFEMQ SRK 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 81 I HA 0.000 nan 4.170 nan 0.000 0.288 81 I C 0.000 176.123 176.117 0.010 0.000 1.063 81 I CA 0.000 61.304 61.300 0.007 0.000 1.566 81 I CB 0.000 38.007 38.000 0.012 0.000 1.214 82 A N 0.944 123.767 122.820 0.006 0.000 2.527 82 A HA 0.982 5.302 4.320 0.000 0.000 0.293 82 A C -1.293 176.287 177.584 -0.008 0.000 1.117 82 A CA -0.448 51.600 52.037 0.019 0.000 0.723 82 A CB 2.113 21.144 19.000 0.051 0.000 1.313 82 A HN -0.025 nan 8.150 nan 0.000 0.411 83 L N -0.766 120.471 121.223 0.024 0.000 2.194 83 L HA 0.565 4.906 4.340 0.000 0.000 0.248 83 L C -0.847 176.134 176.870 0.184 0.000 1.071 83 L CA -0.446 54.392 54.840 -0.003 0.000 0.901 83 L CB 0.596 42.653 42.059 -0.003 0.000 1.497 83 L HN 0.822 nan 8.230 nan 0.000 0.442 84 Y N 0.565 120.879 120.300 0.022 0.000 2.429 84 Y HA 0.602 5.152 4.550 0.000 0.000 0.342 84 Y C -0.134 175.754 175.900 -0.020 0.000 1.004 84 Y CA -0.925 57.218 58.100 0.071 0.000 1.075 84 Y CB 2.706 41.308 38.460 0.235 0.000 1.214 84 Y HN 0.251 nan 8.280 nan 0.000 0.455 85 I N 2.833 123.420 120.570 0.028 0.000 2.439 85 I HA 0.483 4.653 4.170 0.000 0.000 0.285 85 I C 0.059 175.963 176.117 -0.355 0.000 1.021 85 I CA -0.268 60.956 61.300 -0.126 0.000 1.091 85 I CB 1.633 39.562 38.000 -0.118 0.000 1.242 85 I HN 0.720 nan 8.210 nan 0.000 0.439 86 G N 3.211 111.740 108.800 -0.452 0.000 3.211 86 G HA2 0.245 4.205 3.960 0.000 0.000 0.262 86 G HA3 0.245 4.205 3.960 0.000 0.000 0.262 86 G C 0.099 174.860 174.900 -0.232 0.000 1.352 86 G CA -0.660 44.044 45.100 -0.660 0.000 1.004 86 G HN 0.759 nan 8.290 nan 0.000 0.559 87 N N -1.061 117.554 118.700 -0.142 0.000 2.721 87 N HA -0.157 4.583 4.740 0.000 0.000 0.249 87 N C -0.455 174.999 175.510 -0.094 0.000 1.072 87 N CA 0.093 53.112 53.050 -0.052 0.000 0.710 87 N CB -0.752 37.735 38.487 0.000 0.000 0.993 87 N HN 0.353 nan 8.380 nan 0.000 0.547 88 L N 1.165 122.316 121.223 -0.121 0.000 2.343 88 L HA 0.339 4.679 4.340 0.000 0.000 0.275 88 L C 1.445 178.181 176.870 -0.222 0.000 1.056 88 L CA -0.669 54.089 54.840 -0.137 0.000 0.804 88 L CB 1.491 43.502 42.059 -0.080 0.000 1.203 88 L HN 0.150 nan 8.230 nan 0.000 0.440 89 T N -2.422 111.865 114.554 -0.444 0.000 2.795 89 T HA -0.026 4.325 4.350 0.000 0.000 0.314 89 T C 1.101 175.403 174.700 -0.663 0.000 1.069 89 T CA -0.470 61.059 62.100 -0.952 0.000 1.071 89 T CB 0.568 68.197 68.868 -2.065 0.000 0.988 89 T HN 0.794 nan 8.240 nan 0.000 0.543 90 W N 0.352 121.323 121.300 -0.547 0.000 3.077 90 W HA 0.191 4.851 4.660 0.000 0.000 0.245 90 W C 0.331 176.828 176.519 -0.037 0.000 1.316 90 W CA -0.686 56.558 57.345 -0.168 0.000 1.537 90 W CB -0.968 28.479 29.460 -0.022 0.000 1.131 90 W HN 0.913 nan 8.180 nan 0.000 0.695 91 W N 1.012 122.187 121.300 -0.209 0.000 3.008 91 W HA 0.430 5.090 4.660 0.000 0.000 0.355 91 W C -0.246 176.203 176.519 -0.118 0.000 1.095 91 W CA -0.917 56.303 57.345 -0.207 0.000 1.738 91 W CB -1.013 28.117 29.460 -0.551 0.000 1.091 91 W HN -0.423 nan 8.180 nan 0.000 0.574 92 T N 2.769 117.279 114.554 -0.073 0.000 2.799 92 T HA 0.254 4.604 4.350 0.000 0.000 0.296 92 T C 0.480 175.274 174.700 0.157 0.000 0.947 92 T CA 0.501 62.697 62.100 0.159 0.000 1.141 92 T CB 0.751 69.702 68.868 0.138 0.000 0.891 92 T HN 0.193 nan 8.240 nan 0.000 0.533 93 T N 0.538 115.186 114.554 0.157 0.000 2.867 93 T HA 0.219 4.569 4.350 0.000 0.000 0.282 93 T C 1.415 176.205 174.700 0.149 0.000 1.000 93 T CA -0.994 61.123 62.100 0.029 0.000 1.042 93 T CB 1.037 69.926 68.868 0.034 0.000 0.973 93 T HN 0.614 nan 8.240 nan 0.000 0.465 94 D N 2.543 123.034 120.400 0.151 0.000 2.248 94 D HA -0.318 4.322 4.640 0.000 0.000 0.191 94 D C 1.267 177.654 176.300 0.145 0.000 1.013 94 D CA 1.815 56.009 54.000 0.324 0.000 0.883 94 D CB -0.138 40.805 40.800 0.239 0.000 0.915 94 D HN 0.748 nan 8.370 nan 0.000 0.448 95 E N 1.167 121.419 120.200 0.085 0.000 2.031 95 E HA -0.179 4.171 4.350 0.000 0.000 0.193 95 E C 1.728 178.357 176.600 0.048 0.000 0.994 95 E CA 1.927 58.361 56.400 0.056 0.000 0.800 95 E CB -0.031 29.698 29.700 0.049 0.000 0.752 95 E HN 0.481 nan 8.360 nan 0.000 0.447 96 D N 0.004 120.444 120.400 0.067 0.000 2.224 96 D HA -0.166 4.474 4.640 0.000 0.000 0.205 96 D C 1.907 178.218 176.300 0.018 0.000 0.965 96 D CA 0.390 54.418 54.000 0.047 0.000 0.852 96 D CB -0.453 40.393 40.800 0.077 0.000 0.947 96 D HN 0.225 nan 8.370 nan 0.000 0.494 97 L N 0.656 121.911 121.223 0.053 0.000 2.131 97 L HA -0.062 4.278 4.340 0.000 0.000 0.210 97 L C 1.967 178.808 176.870 -0.047 0.000 1.092 97 L CA 1.719 56.570 54.840 0.018 0.000 0.759 97 L CB -0.988 41.117 42.059 0.077 0.000 0.903 97 L HN 0.041 nan 8.230 nan 0.000 0.435 98 T N -0.778 113.738 114.554 -0.063 0.000 2.857 98 T HA -0.110 4.240 4.350 0.000 0.000 0.266 98 T C 1.627 176.194 174.700 -0.222 0.000 1.048 98 T CA 1.286 63.267 62.100 -0.199 0.000 1.139 98 T CB -0.090 68.660 68.868 -0.196 0.000 0.874 98 T HN 0.463 nan 8.240 nan 0.000 0.455 99 E N 1.447 121.603 120.200 -0.074 0.000 2.058 99 E HA -0.146 4.204 4.350 0.000 0.000 0.194 99 E C 2.587 179.178 176.600 -0.015 0.000 0.997 99 E CA 1.140 57.538 56.400 -0.005 0.000 0.801 99 E CB -0.272 29.436 29.700 0.014 0.000 0.746 99 E HN 0.473 nan 8.360 nan 0.000 0.450 100 A N 1.122 123.916 122.820 -0.042 0.000 1.873 100 A HA -0.198 4.122 4.320 0.000 0.000 0.218 100 A C 2.560 180.124 177.584 -0.032 0.000 1.193 100 A CA 1.672 53.686 52.037 -0.039 0.000 0.629 100 A CB -0.925 18.042 19.000 -0.055 0.000 0.826 100 A HN 0.124 nan 8.150 nan 0.000 0.447 101 V N -0.366 119.505 119.914 -0.071 0.000 2.223 101 V HA -0.290 3.830 4.120 0.000 0.000 0.244 101 V C 2.448 178.548 176.094 0.009 0.000 1.045 101 V CA 2.300 64.562 62.300 -0.064 0.000 1.000 101 V CB -1.208 30.540 31.823 -0.126 0.000 0.635 101 V HN 0.681 nan 8.190 nan 0.000 0.445 102 H N 0.436 119.506 119.070 0.001 0.000 2.368 102 H HA -0.151 4.405 4.556 0.000 0.000 0.292 102 H C 2.152 177.479 175.328 -0.000 0.000 1.117 102 H CA 1.862 57.911 56.048 0.002 0.000 1.231 102 H CB -0.684 29.080 29.762 0.004 0.000 1.359 102 H HN 0.386 nan 8.280 nan 0.000 0.490 103 S N 0.460 116.236 115.700 0.127 0.000 2.967 103 S HA 0.139 4.610 4.470 0.000 0.000 0.254 103 S C 1.587 176.210 174.600 0.038 0.000 1.089 103 S CA 0.001 58.240 58.200 0.066 0.000 1.183 103 S CB -0.184 63.043 63.200 0.045 0.000 0.848 103 S HN 0.264 nan 8.310 nan 0.000 0.477 104 L N -0.908 120.341 121.223 0.043 0.000 2.902 104 L HA 0.358 4.698 4.340 0.000 0.000 0.254 104 L C 1.593 178.480 176.870 0.028 0.000 1.115 104 L CA 0.286 55.141 54.840 0.026 0.000 0.947 104 L CB 0.399 42.469 42.059 0.017 0.000 1.369 104 L HN 0.467 nan 8.230 nan 0.000 0.538 105 G N 0.372 109.197 108.800 0.042 0.000 2.205 105 G HA2 -0.195 3.766 3.960 0.000 0.000 0.180 105 G HA3 -0.195 3.766 3.960 0.000 0.000 0.180 105 G C 0.090 175.017 174.900 0.045 0.000 1.004 105 G CA -0.181 44.939 45.100 0.034 0.000 0.670 105 G HN -0.012 nan 8.290 nan 0.000 0.496 106 V N 2.140 122.092 119.914 0.064 0.000 2.389 106 V HA 0.403 4.523 4.120 0.000 0.000 0.264 106 V C 0.453 176.637 176.094 0.149 0.000 1.049 106 V CA -0.180 62.164 62.300 0.074 0.000 0.932 106 V CB 1.253 33.105 31.823 0.049 0.000 1.011 106 V HN 0.290 nan 8.190 nan 0.000 0.475 107 N N 2.838 121.609 118.700 0.119 0.000 2.200 107 N HA 0.085 4.826 4.740 0.000 0.000 0.224 107 N C 0.103 175.688 175.510 0.125 0.000 1.179 107 N CA -0.114 53.026 53.050 0.150 0.000 0.877 107 N CB 0.579 39.076 38.487 0.017 0.000 1.072 107 N HN 0.831 nan 8.380 nan 0.000 0.519 108 D N 0.489 120.946 120.400 0.095 0.000 2.590 108 D HA 0.138 4.779 4.640 0.000 0.000 0.280 108 D C -0.353 175.982 176.300 0.059 0.000 1.197 108 D CA -0.554 53.487 54.000 0.068 0.000 0.967 108 D CB -0.265 40.560 40.800 0.042 0.000 0.987 108 D HN -0.115 nan 8.370 nan 0.000 0.508 109 I N 1.246 121.860 120.570 0.073 0.000 2.311 109 I HA 0.117 4.287 4.170 0.000 0.000 0.297 109 I C 0.424 176.560 176.117 0.031 0.000 1.131 109 I CA -0.325 60.994 61.300 0.032 0.000 1.289 109 I CB 0.796 38.793 38.000 -0.005 0.000 1.446 109 I HN 0.296 nan 8.210 nan 0.000 0.524 110 L N 7.756 128.994 121.223 0.024 0.000 2.295 110 L HA 0.295 4.635 4.340 0.000 0.000 0.288 110 L C -0.035 176.846 176.870 0.019 0.000 1.079 110 L CA -0.324 54.530 54.840 0.023 0.000 0.830 110 L CB -0.236 41.837 42.059 0.023 0.000 1.200 110 L HN 0.825 nan 8.230 nan 0.000 0.438 111 E N 3.775 123.986 120.200 0.018 0.000 9.111 111 E HA -0.280 4.071 4.350 0.000 0.000 0.464 111 E C -0.622 175.982 176.600 0.008 0.000 1.355 111 E CA 0.401 56.809 56.400 0.014 0.000 2.352 111 E CB -0.262 29.444 29.700 0.010 0.000 1.027 111 E HN 0.401 nan 8.360 nan 0.000 0.396 112 I N 0.465 121.040 120.570 0.010 0.000 2.714 112 I HA 0.224 4.395 4.170 0.000 0.000 0.274 112 I C -1.221 174.899 176.117 0.005 0.000 1.261 112 I CA -0.759 60.542 61.300 0.001 0.000 1.008 112 I CB 1.035 39.062 38.000 0.044 0.000 1.289 112 I HN 0.521 nan 8.210 nan 0.000 0.529 113 K N 6.087 126.446 120.400 -0.069 0.000 2.263 113 K HA 0.380 4.700 4.320 0.000 0.000 0.282 113 K C -0.823 175.638 176.600 -0.232 0.000 1.089 113 K CA -0.331 55.881 56.287 -0.125 0.000 0.907 113 K CB 0.287 32.675 32.500 -0.187 0.000 1.148 113 K HN 0.241 nan 8.250 nan 0.000 0.470 114 F N 3.050 122.870 119.950 -0.215 0.000 2.389 114 F HA 0.287 4.814 4.527 0.000 0.000 0.337 114 F C 0.589 176.146 175.800 -0.405 0.000 1.112 114 F CA -0.148 57.722 58.000 -0.216 0.000 1.192 114 F CB 0.628 39.544 39.000 -0.139 0.000 1.185 114 F HN 0.357 nan 8.300 nan 0.000 0.552 115 F N 1.629 121.370 119.950 -0.347 0.000 2.421 115 F HA 0.444 4.971 4.527 0.000 0.000 0.337 115 F C -0.202 175.434 175.800 -0.273 0.000 1.105 115 F CA -0.465 57.253 58.000 -0.471 0.000 1.049 115 F CB 1.196 39.486 39.000 -1.183 0.000 1.139 115 F HN 0.425 nan 8.300 nan 0.000 0.479 116 E N 0.995 121.185 120.200 -0.016 0.000 2.392 116 E HA 0.358 4.708 4.350 0.000 0.000 0.279 116 E C -1.854 174.753 176.600 0.011 0.000 0.964 116 E CA -1.385 55.013 56.400 -0.003 0.000 0.777 116 E CB 1.132 30.818 29.700 -0.024 0.000 1.249 116 E HN 0.310 nan 8.360 nan 0.000 0.449 117 N N 1.571 120.275 118.700 0.007 0.000 2.420 117 N HA 0.128 4.869 4.740 0.000 0.000 0.262 117 N C 0.483 175.988 175.510 -0.008 0.000 1.144 117 N CA -0.210 52.844 53.050 0.007 0.000 0.952 117 N CB 0.829 39.314 38.487 -0.004 0.000 1.081 117 N HN 0.454 nan 8.380 nan 0.000 0.480 118 R N 1.824 122.323 120.500 -0.002 0.000 2.096 118 R HA -0.205 4.135 4.340 0.000 0.000 0.240 118 R C 1.756 178.047 176.300 -0.016 0.000 1.139 118 R CA 1.716 57.810 56.100 -0.010 0.000 0.952 118 R CB -0.351 29.947 30.300 -0.003 0.000 0.854 118 R HN 0.691 nan 8.270 nan 0.000 0.436 119 A N 2.072 124.884 122.820 -0.012 0.000 1.881 119 A HA -0.280 4.040 4.320 0.000 0.000 0.219 119 A C 1.518 179.084 177.584 -0.029 0.000 1.215 119 A CA 2.450 54.477 52.037 -0.018 0.000 0.648 119 A CB -0.558 18.432 19.000 -0.016 0.000 0.832 119 A HN 0.638 nan 8.150 nan 0.000 0.455 120 N N -3.287 115.389 118.700 -0.039 0.000 2.143 120 N HA 0.332 5.072 4.740 0.000 0.000 0.222 120 N C 0.806 176.279 175.510 -0.062 0.000 1.264 120 N CA 1.021 54.038 53.050 -0.055 0.000 0.897 120 N CB -0.187 38.256 38.487 -0.074 0.000 1.092 120 N HN 1.030 nan 8.380 nan 0.000 0.516 121 G N 0.357 109.127 108.800 -0.050 0.000 2.168 121 G HA2 -0.390 3.570 3.960 0.000 0.000 0.257 121 G HA3 -0.390 3.570 3.960 0.000 0.000 0.257 121 G C -0.251 174.614 174.900 -0.059 0.000 0.997 121 G CA 0.597 45.666 45.100 -0.051 0.000 0.708 121 G HN 0.751 nan 8.290 nan 0.000 0.520 122 Q N 0.542 120.301 119.800 -0.070 0.000 2.314 122 Q HA 0.514 4.854 4.340 0.000 0.000 0.258 122 Q C 0.680 176.672 176.000 -0.013 0.000 0.954 122 Q CA 0.061 55.817 55.803 -0.079 0.000 0.890 122 Q CB 0.711 29.347 28.738 -0.169 0.000 1.210 122 Q HN 0.297 nan 8.270 nan 0.000 0.410 123 S N 2.753 118.479 115.700 0.043 0.000 2.544 123 S HA -0.012 4.458 4.470 0.000 0.000 0.290 123 S C 0.708 175.377 174.600 0.114 0.000 1.276 123 S CA 0.188 58.446 58.200 0.097 0.000 1.075 123 S CB 0.382 63.669 63.200 0.144 0.000 0.849 123 S HN 0.700 nan 8.310 nan 0.000 0.494 124 K N 3.308 123.745 120.400 0.062 0.000 2.504 124 K HA 0.070 4.390 4.320 0.000 0.000 0.195 124 K C 1.501 178.191 176.600 0.149 0.000 1.036 124 K CA 0.639 56.972 56.287 0.077 0.000 0.984 124 K CB -0.148 32.353 32.500 0.002 0.000 0.788 124 K HN 0.975 nan 8.250 nan 0.000 0.488 125 G N 1.127 109.994 108.800 0.112 0.000 2.213 125 G HA2 -0.229 3.731 3.960 0.000 0.000 0.226 125 G HA3 -0.229 3.731 3.960 0.000 0.000 0.226 125 G C -0.078 174.840 174.900 0.030 0.000 0.992 125 G CA 0.045 45.204 45.100 0.099 0.000 0.632 125 G HN 0.331 nan 8.290 nan 0.000 0.511 126 F N -0.599 119.221 119.950 -0.217 0.000 2.591 126 F HA 0.887 5.414 4.527 0.000 0.000 0.309 126 F C -0.335 175.301 175.800 -0.274 0.000 1.098 126 F CA -1.201 56.511 58.000 -0.480 0.000 0.937 126 F CB 1.432 39.817 39.000 -1.025 0.000 1.250 126 F HN 0.665 nan 8.300 nan 0.000 0.447 127 A N 4.333 126.925 122.820 -0.380 0.000 2.342 127 A HA 0.686 5.006 4.320 0.000 0.000 0.323 127 A C -1.440 176.134 177.584 -0.016 0.000 1.125 127 A CA -0.916 50.886 52.037 -0.392 0.000 0.785 127 A CB 1.499 19.826 19.000 -1.123 0.000 1.221 127 A HN 1.082 nan 8.150 nan 0.000 0.463 128 L N 3.173 124.549 121.223 0.255 0.000 2.360 128 L HA 0.521 4.862 4.340 0.000 0.000 0.276 128 L C -0.497 176.447 176.870 0.124 0.000 1.121 128 L CA -0.266 54.791 54.840 0.361 0.000 0.845 128 L CB 0.989 43.345 42.059 0.496 0.000 1.143 128 L HN 0.560 nan 8.230 nan 0.000 0.452 129 V N 5.606 125.599 119.914 0.133 0.000 2.495 129 V HA 0.831 4.951 4.120 0.000 0.000 0.298 129 V C 0.181 176.308 176.094 0.055 0.000 1.031 129 V CA -0.025 62.299 62.300 0.041 0.000 0.871 129 V CB 1.670 33.490 31.823 -0.005 0.000 0.988 129 V HN 0.813 nan 8.190 nan 0.000 0.432 130 G N 3.787 112.607 108.800 0.033 0.000 2.417 130 G HA2 0.685 4.645 3.960 0.000 0.000 0.334 130 G HA3 0.685 4.645 3.960 0.000 0.000 0.334 130 G C -1.271 173.642 174.900 0.021 0.000 1.150 130 G CA -0.475 44.645 45.100 0.033 0.000 0.923 130 G HN 1.457 nan 8.290 nan 0.000 0.485 131 V N 1.000 120.927 119.914 0.021 0.000 2.789 131 V HA 0.593 4.713 4.120 0.000 0.000 0.300 131 V C 0.866 176.971 176.094 0.018 0.000 1.184 131 V CA 0.352 62.663 62.300 0.018 0.000 0.930 131 V CB 1.645 33.477 31.823 0.015 0.000 1.041 131 V HN 1.084 nan 8.190 nan 0.000 0.430 132 G N 3.655 112.466 108.800 0.019 0.000 2.403 132 G HA2 -0.059 3.902 3.960 0.000 0.000 0.216 132 G HA3 -0.059 3.902 3.960 0.000 0.000 0.216 132 G C 0.884 175.793 174.900 0.014 0.000 1.154 132 G CA 0.902 46.013 45.100 0.017 0.000 0.784 132 G HN 1.086 nan 8.290 nan 0.000 0.538 133 S N 0.436 116.145 115.700 0.015 0.000 2.455 133 S HA 0.216 4.686 4.470 0.000 0.000 0.278 133 S C 0.742 175.349 174.600 0.011 0.000 1.216 133 S CA -0.251 57.957 58.200 0.013 0.000 1.055 133 S CB 0.883 64.093 63.200 0.015 0.000 0.939 133 S HN 0.376 nan 8.310 nan 0.000 0.494 134 E N 3.646 123.851 120.200 0.008 0.000 2.465 134 E HA 0.229 4.579 4.350 0.000 0.000 0.191 134 E C 1.429 178.032 176.600 0.005 0.000 1.053 134 E CA 0.358 56.762 56.400 0.006 0.000 0.869 134 E CB 0.234 29.937 29.700 0.005 0.000 0.977 134 E HN 0.707 nan 8.360 nan 0.000 0.483 135 A N 0.514 123.338 122.820 0.006 0.000 1.909 135 A HA -0.060 4.260 4.320 0.000 0.000 0.209 135 A C 2.174 179.761 177.584 0.005 0.000 1.247 135 A CA 0.770 52.811 52.037 0.005 0.000 0.660 135 A CB -0.436 18.567 19.000 0.006 0.000 0.910 135 A HN 0.287 nan 8.150 nan 0.000 0.465 136 S N 1.067 116.772 115.700 0.008 0.000 2.420 136 S HA -0.224 4.246 4.470 0.000 0.000 0.237 136 S C 2.100 176.703 174.600 0.004 0.000 1.023 136 S CA 1.860 60.065 58.200 0.009 0.000 0.991 136 S CB -0.987 62.221 63.200 0.014 0.000 0.792 136 S HN 0.962 nan 8.310 nan 0.000 0.488 137 S N 2.262 117.964 115.700 0.003 0.000 2.402 137 S HA -0.215 4.255 4.470 0.000 0.000 0.233 137 S C 1.873 176.471 174.600 -0.004 0.000 1.030 137 S CA 1.498 59.697 58.200 -0.002 0.000 1.003 137 S CB -0.533 62.666 63.200 -0.002 0.000 0.813 137 S HN 0.687 nan 8.310 nan 0.000 0.477 138 K N 0.869 121.269 120.400 -0.002 0.000 2.103 138 K HA 0.049 4.369 4.320 0.000 0.000 0.204 138 K C 2.302 178.901 176.600 -0.002 0.000 1.052 138 K CA 1.029 57.315 56.287 -0.002 0.000 0.945 138 K CB -0.219 32.282 32.500 0.000 0.000 0.722 138 K HN 0.381 nan 8.250 nan 0.000 0.443 139 K N 0.532 120.932 120.400 0.000 0.000 2.442 139 K HA -0.073 4.247 4.320 0.000 0.000 0.198 139 K C 1.567 178.166 176.600 -0.002 0.000 1.044 139 K CA 0.719 57.007 56.287 0.001 0.000 0.948 139 K CB 0.156 32.659 32.500 0.005 0.000 0.762 139 K HN 0.185 nan 8.250 nan 0.000 0.472 140 L N -1.140 120.080 121.223 -0.005 0.000 2.347 140 L HA 0.024 4.364 4.340 0.000 0.000 0.196 140 L C 2.163 179.025 176.870 -0.013 0.000 1.072 140 L CA -0.175 54.659 54.840 -0.011 0.000 0.817 140 L CB -0.414 41.637 42.059 -0.014 0.000 1.029 140 L HN 0.066 nan 8.230 nan 0.000 0.478 141 M N 0.665 120.257 119.600 -0.014 0.000 2.146 141 M HA -0.239 4.241 4.480 0.000 0.000 0.256 141 M C 1.485 177.778 176.300 -0.011 0.000 1.075 141 M CA 1.867 57.158 55.300 -0.016 0.000 1.082 141 M CB -0.934 31.659 32.600 -0.013 0.000 1.355 141 M HN 0.335 nan 8.290 nan 0.000 0.402 142 D N -1.295 119.101 120.400 -0.007 0.000 2.323 142 D HA 0.033 4.674 4.640 0.000 0.000 0.218 142 D C 1.974 178.271 176.300 -0.005 0.000 0.973 142 D CA 0.472 54.469 54.000 -0.004 0.000 0.890 142 D CB -0.083 40.716 40.800 -0.002 0.000 1.011 142 D HN 0.248 nan 8.370 nan 0.000 0.499 143 L N 0.735 121.954 121.223 -0.006 0.000 2.354 143 L HA 0.144 4.484 4.340 0.000 0.000 0.212 143 L C 2.176 179.040 176.870 -0.010 0.000 1.091 143 L CA 0.504 55.340 54.840 -0.006 0.000 0.828 143 L CB -0.499 41.558 42.059 -0.004 0.000 0.973 143 L HN 0.011 nan 8.230 nan 0.000 0.461 144 L N -0.208 121.007 121.223 -0.014 0.000 2.005 144 L HA -0.003 4.337 4.340 0.000 0.000 0.207 144 L C -1.076 175.782 176.870 -0.021 0.000 1.072 144 L CA 0.815 55.642 54.840 -0.021 0.000 0.744 144 L CB -0.990 41.053 42.059 -0.027 0.000 0.895 144 L HN 0.166 nan 8.230 nan 0.000 0.433 145 P HA -0.029 nan 4.420 nan 0.000 0.270 145 P C 0.115 177.409 177.300 -0.011 0.000 1.227 145 P CA 0.353 63.445 63.100 -0.013 0.000 0.788 145 P CB 0.341 32.037 31.700 -0.007 0.000 0.926 146 K N -2.126 118.269 120.400 -0.009 0.000 3.547 146 K HA -0.150 4.170 4.320 0.000 0.000 0.309 146 K C -0.124 176.470 176.600 -0.010 0.000 1.324 146 K CA 1.100 57.383 56.287 -0.007 0.000 0.988 146 K CB -0.968 31.529 32.500 -0.004 0.000 1.261 146 K HN 0.547 nan 8.250 nan 0.000 0.444 147 R N 0.977 121.468 120.500 -0.016 0.000 2.664 147 R HA 0.393 4.733 4.340 0.000 0.000 0.286 147 R C -0.105 176.178 176.300 -0.028 0.000 0.967 147 R CA -0.495 55.592 56.100 -0.022 0.000 0.933 147 R CB 1.051 31.335 30.300 -0.027 0.000 1.146 147 R HN 0.101 nan 8.270 nan 0.000 0.468 148 E N 2.449 122.629 120.200 -0.033 0.000 2.145 148 E HA 0.305 4.655 4.350 0.000 0.000 0.262 148 E C -0.543 176.013 176.600 -0.074 0.000 0.883 148 E CA -0.412 55.965 56.400 -0.038 0.000 0.748 148 E CB 1.567 31.257 29.700 -0.016 0.000 1.140 148 E HN 0.222 nan 8.360 nan 0.000 0.417 149 L N 4.805 125.969 121.223 -0.098 0.000 2.261 149 L HA 0.243 4.584 4.340 0.000 0.000 0.289 149 L C -0.139 176.644 176.870 -0.145 0.000 1.059 149 L CA -0.627 54.092 54.840 -0.202 0.000 0.816 149 L CB 0.091 42.048 42.059 -0.170 0.000 1.191 149 L HN 0.640 nan 8.230 nan 0.000 0.431 150 H N 2.715 121.803 119.070 0.030 0.000 2.591 150 H HA -0.181 4.375 4.556 0.000 0.000 0.325 150 H C 1.401 176.756 175.328 0.046 0.000 1.096 150 H CA 0.738 56.834 56.048 0.080 0.000 1.108 150 H CB -1.189 28.679 29.762 0.177 0.000 1.590 150 H HN 1.072 nan 8.280 nan 0.000 0.399 151 G N 0.315 109.174 108.800 0.099 0.000 2.200 151 G HA2 -0.338 3.622 3.960 0.000 0.000 0.268 151 G HA3 -0.338 3.622 3.960 0.000 0.000 0.268 151 G C 0.227 175.148 174.900 0.036 0.000 0.986 151 G CA 0.947 46.087 45.100 0.066 0.000 0.677 151 G HN 0.601 nan 8.290 nan 0.000 0.532 152 Q N -0.145 119.663 119.800 0.013 0.000 2.342 152 Q HA 0.326 4.666 4.340 0.000 0.000 0.267 152 Q C -0.551 175.435 176.000 -0.023 0.000 1.038 152 Q CA -0.841 54.953 55.803 -0.015 0.000 0.832 152 Q CB 1.259 29.965 28.738 -0.053 0.000 1.323 152 Q HN 0.232 nan 8.270 nan 0.000 0.448 153 N N 2.981 121.671 118.700 -0.016 0.000 2.408 153 N HA 0.286 5.026 4.740 0.000 0.000 0.257 153 N C -2.383 173.114 175.510 -0.022 0.000 1.064 153 N CA -1.326 51.715 53.050 -0.016 0.000 0.952 153 N CB 0.806 39.290 38.487 -0.005 0.000 1.093 153 N HN 0.174 nan 8.380 nan 0.000 0.490 154 P HA 0.008 nan 4.420 nan 0.000 0.271 154 P C -0.283 177.005 177.300 -0.018 0.000 1.238 154 P CA -0.077 62.999 63.100 -0.040 0.000 0.794 154 P CB 0.748 32.421 31.700 -0.046 0.000 0.959 155 V N 0.937 120.842 119.914 -0.014 0.000 2.666 155 V HA 0.053 4.173 4.120 0.000 0.000 0.261 155 V C -0.390 175.720 176.094 0.027 0.000 0.892 155 V CA -0.565 61.753 62.300 0.030 0.000 0.937 155 V CB 1.047 32.941 31.823 0.118 0.000 1.063 155 V HN 0.236 nan 8.190 nan 0.000 0.494 156 V N 2.219 122.123 119.914 -0.018 0.000 2.493 156 V HA 0.451 4.571 4.120 0.000 0.000 0.292 156 V C 0.702 176.733 176.094 -0.104 0.000 1.016 156 V CA 0.516 62.795 62.300 -0.035 0.000 1.097 156 V CB 0.427 32.230 31.823 -0.034 0.000 0.947 156 V HN 0.886 nan 8.190 nan 0.000 0.479 157 T N 3.593 118.036 114.554 -0.186 0.000 2.971 157 T HA 0.568 4.918 4.350 0.000 0.000 0.304 157 T C -3.010 171.448 174.700 -0.403 0.000 1.038 157 T CA -2.227 59.579 62.100 -0.490 0.000 1.007 157 T CB 2.431 70.462 68.868 -1.394 0.000 1.055 157 T HN 0.395 nan 8.240 nan 0.000 0.451 158 P HA 0.127 nan 4.420 nan 0.000 0.267 158 P C -0.014 177.174 177.300 -0.187 0.000 1.201 158 P CA -0.415 62.622 63.100 -0.104 0.000 0.775 158 P CB 0.302 32.018 31.700 0.026 0.000 0.854 159 V N 2.880 122.601 119.914 -0.322 0.000 2.655 159 V HA 0.208 4.328 4.120 0.000 0.000 0.300 159 V C 0.654 176.612 176.094 -0.226 0.000 1.044 159 V CA 0.728 62.665 62.300 -0.605 0.000 1.095 159 V CB -0.401 31.161 31.823 -0.436 0.000 0.952 159 V HN 0.865 nan 8.190 nan 0.000 0.485 160 N N 2.543 121.145 118.700 -0.164 0.000 3.217 160 N HA 0.127 4.867 4.740 0.000 0.000 0.236 160 N C 0.026 175.572 175.510 0.060 0.000 1.136 160 N CA -0.667 52.377 53.050 -0.009 0.000 0.997 160 N CB 1.119 39.591 38.487 -0.024 0.000 1.658 160 N HN 0.397 nan 8.380 nan 0.000 0.527 161 K N 0.236 120.652 120.400 0.027 0.000 2.280 161 K HA -0.012 4.308 4.320 0.000 0.000 0.202 161 K C 0.418 177.010 176.600 -0.014 0.000 1.047 161 K CA 1.149 57.463 56.287 0.045 0.000 0.942 161 K CB 0.164 32.679 32.500 0.025 0.000 0.739 161 K HN 0.563 nan 8.250 nan 0.000 0.457 162 Q N -0.871 118.863 119.800 -0.110 0.000 2.392 162 Q HA 0.010 4.350 4.340 0.000 0.000 0.203 162 Q C 1.119 176.949 176.000 -0.284 0.000 0.917 162 Q CA 0.433 56.114 55.803 -0.204 0.000 0.939 162 Q CB 0.339 28.913 28.738 -0.274 0.000 1.063 162 Q HN 0.249 nan 8.270 nan 0.000 0.516 163 F N 0.003 119.858 119.950 -0.158 0.000 2.274 163 F HA -0.040 4.488 4.527 0.000 0.000 0.288 163 F C 2.034 177.673 175.800 -0.269 0.000 1.069 163 F CA -0.098 57.730 58.000 -0.288 0.000 1.343 163 F CB -0.578 38.308 39.000 -0.190 0.000 1.089 163 F HN 0.018 nan 8.300 nan 0.000 0.517 164 L N -0.091 121.278 121.223 0.243 0.000 1.976 164 L HA -0.307 4.033 4.340 0.000 0.000 0.223 164 L C 2.220 179.031 176.870 -0.098 0.000 1.081 164 L CA 2.172 57.067 54.840 0.092 0.000 0.784 164 L CB -1.313 40.865 42.059 0.197 0.000 0.896 164 L HN 0.104 nan 8.230 nan 0.000 0.438 165 S N -0.961 114.705 115.700 -0.058 0.000 2.469 165 S HA -0.216 4.254 4.470 0.000 0.000 0.238 165 S C 1.706 176.229 174.600 -0.128 0.000 0.998 165 S CA 1.289 59.444 58.200 -0.075 0.000 0.957 165 S CB -0.108 63.057 63.200 -0.059 0.000 0.764 165 S HN 0.542 nan 8.310 nan 0.000 0.514 166 Q N -0.173 119.503 119.800 -0.207 0.000 2.083 166 Q HA -0.055 4.285 4.340 0.000 0.000 0.198 166 Q C 1.367 177.195 176.000 -0.287 0.000 0.969 166 Q CA 1.309 56.955 55.803 -0.262 0.000 0.838 166 Q CB -0.127 28.423 28.738 -0.314 0.000 0.900 166 Q HN 0.470 nan 8.270 nan 0.000 0.436 167 F N 1.287 121.020 119.950 -0.362 0.000 2.187 167 F HA 0.003 4.530 4.527 0.000 0.000 0.295 167 F C 2.302 177.845 175.800 -0.427 0.000 1.091 167 F CA 0.792 58.418 58.000 -0.624 0.000 1.308 167 F CB -0.433 37.604 39.000 -1.606 0.000 1.030 167 F HN 0.092 nan 8.300 nan 0.000 0.487 168 E N -0.234 119.861 120.200 -0.175 0.000 2.130 168 E HA -0.248 4.102 4.350 0.000 0.000 0.196 168 E C 2.098 178.729 176.600 0.052 0.000 0.998 168 E CA 1.400 57.824 56.400 0.040 0.000 0.806 168 E CB -0.424 29.305 29.700 0.048 0.000 0.738 168 E HN 0.330 nan 8.360 nan 0.000 0.459 169 M N 0.380 119.984 119.600 0.006 0.000 2.254 169 M HA -0.080 4.400 4.480 0.000 0.000 0.265 169 M C 2.102 178.425 176.300 0.038 0.000 1.066 169 M CA 1.130 56.440 55.300 0.017 0.000 1.123 169 M CB -0.252 32.342 32.600 -0.010 0.000 1.388 169 M HN -0.019 nan 8.290 nan 0.000 0.425 170 Q N -0.434 119.396 119.800 0.050 0.000 2.230 170 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 170 Q C 1.647 177.706 176.000 0.098 0.000 0.963 170 Q CA 1.550 57.400 55.803 0.077 0.000 0.866 170 Q CB 0.005 28.811 28.738 0.114 0.000 0.931 170 Q HN 0.587 nan 8.270 nan 0.000 0.452 171 S N -0.378 115.397 115.700 0.125 0.000 2.660 171 S HA 0.017 4.488 4.470 0.000 0.000 0.228 171 S C 0.663 175.324 174.600 0.102 0.000 0.966 171 S CA -0.034 58.250 58.200 0.140 0.000 0.940 171 S CB -0.125 63.194 63.200 0.199 0.000 0.773 171 S HN 0.218 nan 8.310 nan 0.000 0.535 172 R N 1.237 121.786 120.500 0.080 0.000 3.760 172 R HA 0.431 4.771 4.340 0.000 0.000 0.310 172 R C 0.259 176.593 176.300 0.057 0.000 1.414 172 R CA -0.024 56.112 56.100 0.062 0.000 1.410 172 R CB 0.450 30.780 30.300 0.050 0.000 1.459 172 R HN 0.467 nan 8.270 nan 0.000 0.663 173 K N 0.000 120.440 120.400 0.067 0.000 2.780 173 K HA 0.000 4.320 4.320 0.000 0.000 0.191 173 K CA 0.000 56.327 56.287 0.067 0.000 0.838 173 K CB 0.000 32.545 32.500 0.075 0.000 1.064 173 K HN 0.000 nan 8.250 nan 0.000 0.543