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 3p6y_1_K DATA FIRST_RESID 81 DATA SEQUENCE IALYIGNLTW WTTDEDLTEA VHSLGVNDIL EIKFFENRAN GQSKGFALVG DATA SEQUENCE VGSEASSKKL MDLLPKRELH GQNPVVTPSN 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 0.000 176.120 176.117 0.005 0.000 1.063 81 I CA 0.000 61.306 61.300 0.010 0.000 1.566 81 I CB 0.000 38.006 38.000 0.010 0.000 1.214 82 A N 4.833 127.660 122.820 0.011 0.000 2.374 82 A HA 1.024 5.345 4.320 0.000 0.000 0.305 82 A C -1.414 176.180 177.584 0.017 0.000 1.053 82 A CA -0.541 51.493 52.037 -0.006 0.000 0.726 82 A CB 1.444 20.430 19.000 -0.023 0.000 1.229 82 A HN 1.809 nan 8.150 nan 0.000 0.431 83 L N 1.588 122.808 121.223 -0.006 0.000 2.362 83 L HA 0.487 4.827 4.340 0.000 0.000 0.271 83 L C -0.856 176.024 176.870 0.017 0.000 1.002 83 L CA -0.268 54.602 54.840 0.049 0.000 0.818 83 L CB 1.375 43.456 42.059 0.037 0.000 1.298 83 L HN 0.673 nan 8.230 nan 0.000 0.420 84 Y N 3.303 123.622 120.300 0.031 0.000 2.316 84 Y HA 0.472 5.022 4.550 0.000 0.000 0.331 84 Y C 0.171 176.092 175.900 0.034 0.000 1.083 84 Y CA 0.008 58.142 58.100 0.056 0.000 1.206 84 Y CB 0.882 39.352 38.460 0.017 0.000 1.195 84 Y HN 0.329 nan 8.280 nan 0.000 0.497 85 I N 4.026 124.698 120.570 0.169 0.000 2.390 85 I HA 0.393 4.563 4.170 0.000 0.000 0.283 85 I C 0.508 176.722 176.117 0.162 0.000 1.016 85 I CA -0.284 61.078 61.300 0.103 0.000 1.151 85 I CB 0.936 38.942 38.000 0.010 0.000 1.293 85 I HN 0.727 nan 8.210 nan 0.000 0.458 86 G N 2.981 111.865 108.800 0.139 0.000 2.642 86 G HA2 0.256 4.216 3.960 0.000 0.000 0.291 86 G HA3 0.256 4.216 3.960 0.000 0.000 0.291 86 G C 0.224 175.181 174.900 0.094 0.000 1.345 86 G CA -0.475 44.716 45.100 0.152 0.000 1.043 86 G HN 0.666 nan 8.290 nan 0.000 0.528 87 N N -1.975 116.777 118.700 0.087 0.000 2.735 87 N HA -0.151 4.589 4.740 0.000 0.000 0.248 87 N C -0.425 175.102 175.510 0.028 0.000 1.083 87 N CA 0.457 53.535 53.050 0.047 0.000 0.703 87 N CB -1.473 37.023 38.487 0.016 0.000 1.005 87 N HN 0.455 nan 8.380 nan 0.000 0.550 88 L N 0.282 121.542 121.223 0.061 0.000 2.309 88 L HA 0.439 4.779 4.340 0.000 0.000 0.282 88 L C 1.362 178.164 176.870 -0.113 0.000 1.036 88 L CA -0.776 54.064 54.840 -0.001 0.000 0.806 88 L CB 1.374 43.496 42.059 0.104 0.000 1.220 88 L HN 0.261 nan 8.230 nan 0.000 0.429 89 T N -1.840 112.476 114.554 -0.396 0.000 2.903 89 T HA -0.041 4.309 4.350 0.000 0.000 0.314 89 T C 1.228 175.564 174.700 -0.607 0.000 1.078 89 T CA -0.422 61.150 62.100 -0.880 0.000 1.114 89 T CB 0.557 68.150 68.868 -2.125 0.000 0.987 89 T HN 0.784 nan 8.240 nan 0.000 0.548 90 W N 1.304 122.421 121.300 -0.305 0.000 2.699 90 W HA 0.078 4.738 4.660 0.000 0.000 0.249 90 W C 0.835 177.355 176.519 0.002 0.000 1.280 90 W CA -0.173 57.143 57.345 -0.048 0.000 1.345 90 W CB -1.072 28.443 29.460 0.091 0.000 1.128 90 W HN 0.935 nan 8.180 nan 0.000 0.642 91 W N 1.810 122.887 121.300 -0.372 0.000 3.239 91 W HA 0.447 5.107 4.660 0.000 0.000 0.348 91 W C -0.234 176.121 176.519 -0.273 0.000 1.183 91 W CA -0.722 56.420 57.345 -0.339 0.000 1.819 91 W CB -0.990 28.095 29.460 -0.626 0.000 1.091 91 W HN -0.428 nan 8.180 nan 0.000 0.629 92 T N 2.747 117.060 114.554 -0.402 0.000 2.799 92 T HA 0.210 4.560 4.350 0.000 0.000 0.296 92 T C 0.874 175.569 174.700 -0.008 0.000 0.947 92 T CA 0.547 62.584 62.100 -0.104 0.000 1.141 92 T CB 0.759 69.620 68.868 -0.011 0.000 0.891 92 T HN 0.237 nan 8.240 nan 0.000 0.533 93 T N -0.319 114.279 114.554 0.074 0.000 2.849 93 T HA 0.491 4.841 4.350 0.000 0.000 0.276 93 T C 1.503 176.325 174.700 0.203 0.000 0.971 93 T CA -0.135 61.980 62.100 0.025 0.000 0.949 93 T CB 0.429 69.324 68.868 0.046 0.000 1.093 93 T HN 0.492 nan 8.240 nan 0.000 0.545 94 D N -0.413 120.108 120.400 0.202 0.000 2.144 94 D HA 0.032 4.672 4.640 0.000 0.000 0.200 94 D C 2.344 178.719 176.300 0.126 0.000 0.978 94 D CA 1.908 56.073 54.000 0.275 0.000 0.833 94 D CB -1.321 39.603 40.800 0.207 0.000 0.961 94 D HN 0.900 nan 8.370 nan 0.000 0.470 95 E N 1.203 121.456 120.200 0.088 0.000 2.047 95 E HA -0.180 4.171 4.350 0.000 0.000 0.191 95 E C 1.968 178.598 176.600 0.051 0.000 0.987 95 E CA 1.469 57.904 56.400 0.058 0.000 0.799 95 E CB -0.942 28.793 29.700 0.057 0.000 0.752 95 E HN 0.593 nan 8.360 nan 0.000 0.449 96 D N -0.060 120.388 120.400 0.081 0.000 2.133 96 D HA -0.127 4.513 4.640 0.000 0.000 0.195 96 D C 1.936 178.252 176.300 0.027 0.000 0.997 96 D CA 1.374 55.414 54.000 0.067 0.000 0.840 96 D CB -0.324 40.561 40.800 0.142 0.000 0.947 96 D HN 0.345 nan 8.370 nan 0.000 0.452 97 L N 0.511 121.765 121.223 0.052 0.000 2.131 97 L HA -0.051 4.289 4.340 0.000 0.000 0.206 97 L C 2.189 179.016 176.870 -0.072 0.000 1.087 97 L CA 1.486 56.328 54.840 0.004 0.000 0.767 97 L CB -0.700 41.375 42.059 0.028 0.000 0.917 97 L HN -0.048 nan 8.230 nan 0.000 0.441 98 T N -0.411 114.088 114.554 -0.092 0.000 2.777 98 T HA -0.153 4.197 4.350 0.000 0.000 0.266 98 T C 1.962 176.466 174.700 -0.326 0.000 1.040 98 T CA 1.583 63.534 62.100 -0.248 0.000 1.141 98 T CB -0.512 68.243 68.868 -0.189 0.000 0.868 98 T HN 0.579 nan 8.240 nan 0.000 0.444 99 E N 1.233 121.365 120.200 -0.113 0.000 2.153 99 E HA 0.116 4.466 4.350 0.000 0.000 0.194 99 E C 2.316 178.906 176.600 -0.016 0.000 0.988 99 E CA 1.372 57.764 56.400 -0.015 0.000 0.811 99 E CB -1.033 28.681 29.700 0.024 0.000 0.746 99 E HN 0.637 nan 8.360 nan 0.000 0.466 100 A N 0.312 123.104 122.820 -0.047 0.000 1.898 100 A HA 0.059 4.379 4.320 0.000 0.000 0.216 100 A C 2.712 180.277 177.584 -0.032 0.000 1.181 100 A CA 1.645 53.661 52.037 -0.036 0.000 0.620 100 A CB -0.444 18.529 19.000 -0.044 0.000 0.819 100 A HN 0.447 nan 8.150 nan 0.000 0.442 101 V N -0.253 119.616 119.914 -0.076 0.000 2.343 101 V HA -0.292 3.828 4.120 0.000 0.000 0.247 101 V C 2.264 178.368 176.094 0.017 0.000 1.051 101 V CA 2.273 64.535 62.300 -0.062 0.000 1.036 101 V CB -1.220 30.531 31.823 -0.121 0.000 0.654 101 V HN 0.735 nan 8.190 nan 0.000 0.451 102 H N 0.021 119.089 119.070 -0.003 0.000 2.387 102 H HA -0.111 4.445 4.556 0.000 0.000 0.299 102 H C 2.507 177.833 175.328 -0.003 0.000 1.090 102 H CA 1.097 57.144 56.048 -0.002 0.000 1.332 102 H CB -0.038 29.724 29.762 0.000 0.000 1.386 102 H HN 0.572 nan 8.280 nan 0.000 0.516 103 S N 0.973 116.742 115.700 0.114 0.000 2.419 103 S HA -0.026 4.444 4.470 0.000 0.000 0.233 103 S C 2.041 176.665 174.600 0.039 0.000 1.016 103 S CA 1.292 59.527 58.200 0.058 0.000 0.974 103 S CB -0.670 62.548 63.200 0.031 0.000 0.786 103 S HN 0.274 nan 8.310 nan 0.000 0.492 104 L N -0.159 121.087 121.223 0.039 0.000 2.629 104 L HA 0.625 4.965 4.340 0.000 0.000 0.230 104 L C 1.774 178.662 176.870 0.031 0.000 1.151 104 L CA 0.673 55.528 54.840 0.025 0.000 0.924 104 L CB -1.595 40.472 42.059 0.014 0.000 1.137 104 L HN 1.205 nan 8.230 nan 0.000 0.457 105 G N -1.922 106.905 108.800 0.045 0.000 2.143 105 G HA2 0.150 4.110 3.960 0.000 0.000 0.248 105 G HA3 0.150 4.110 3.960 0.000 0.000 0.248 105 G C 0.295 175.221 174.900 0.044 0.000 0.991 105 G CA 0.283 45.406 45.100 0.037 0.000 0.689 105 G HN 2.140 nan 8.290 nan 0.000 0.522 106 V N -0.222 119.733 119.914 0.068 0.000 2.318 106 V HA 0.666 4.786 4.120 0.000 0.000 0.271 106 V C 0.667 176.837 176.094 0.127 0.000 1.030 106 V CA -0.359 61.982 62.300 0.069 0.000 0.844 106 V CB 0.733 32.584 31.823 0.046 0.000 1.015 106 V HN 0.148 nan 8.190 nan 0.000 0.460 107 N N 3.677 122.429 118.700 0.086 0.000 2.251 107 N HA 0.212 4.952 4.740 0.000 0.000 0.217 107 N C 0.639 176.194 175.510 0.075 0.000 1.124 107 N CA 0.952 54.053 53.050 0.085 0.000 0.843 107 N CB 0.895 39.381 38.487 -0.002 0.000 1.024 107 N HN 0.893 nan 8.380 nan 0.000 0.501 108 D N 0.608 121.048 120.400 0.066 0.000 3.008 108 D HA 0.304 4.944 4.640 0.000 0.000 0.312 108 D C 0.246 176.568 176.300 0.036 0.000 1.361 108 D CA -0.410 53.616 54.000 0.042 0.000 0.858 108 D CB -0.465 40.349 40.800 0.025 0.000 1.098 108 D HN 0.104 nan 8.370 nan 0.000 0.482 109 I N 0.823 121.425 120.570 0.054 0.000 2.452 109 I HA 0.150 4.320 4.170 0.000 0.000 0.287 109 I C 0.998 177.121 176.117 0.011 0.000 1.079 109 I CA -0.381 60.931 61.300 0.019 0.000 1.387 109 I CB 1.725 39.727 38.000 0.002 0.000 1.404 109 I HN 0.217 nan 8.210 nan 0.000 0.522 110 L N 5.892 127.111 121.223 -0.007 0.000 2.116 110 L HA 0.227 4.567 4.340 0.000 0.000 0.200 110 L C 1.096 177.953 176.870 -0.021 0.000 1.084 110 L CA 1.398 56.231 54.840 -0.010 0.000 0.766 110 L CB -0.370 41.680 42.059 -0.014 0.000 0.930 110 L HN 0.757 nan 8.230 nan 0.000 0.453 111 E N -0.780 119.397 120.200 -0.039 0.000 2.375 111 E HA 0.626 4.976 4.350 0.000 0.000 0.280 111 E C -1.348 175.203 176.600 -0.082 0.000 0.972 111 E CA -0.501 55.868 56.400 -0.051 0.000 0.782 111 E CB 0.801 30.470 29.700 -0.052 0.000 1.229 111 E HN 0.103 nan 8.360 nan 0.000 0.439 112 I N 1.274 121.793 120.570 -0.086 0.000 2.411 112 I HA 0.463 4.633 4.170 0.000 0.000 0.284 112 I C -0.213 175.813 176.117 -0.150 0.000 1.012 112 I CA -1.084 60.133 61.300 -0.139 0.000 1.119 112 I CB 1.984 39.914 38.000 -0.118 0.000 1.261 112 I HN 0.267 nan 8.210 nan 0.000 0.448 113 K N 7.050 127.307 120.400 -0.237 0.000 2.389 113 K HA 0.471 4.791 4.320 0.000 0.000 0.261 113 K C -0.907 175.456 176.600 -0.395 0.000 1.014 113 K CA -0.514 55.606 56.287 -0.278 0.000 0.920 113 K CB 0.465 32.761 32.500 -0.341 0.000 1.149 113 K HN 0.318 nan 8.250 nan 0.000 0.444 114 F N 3.025 122.819 119.950 -0.260 0.000 2.484 114 F HA 0.389 4.916 4.527 0.000 0.000 0.360 114 F C 0.509 176.075 175.800 -0.390 0.000 1.101 114 F CA -0.340 57.523 58.000 -0.227 0.000 1.251 114 F CB 0.504 39.430 39.000 -0.123 0.000 1.132 114 F HN 0.513 nan 8.300 nan 0.000 0.570 115 F N 3.199 123.034 119.950 -0.191 0.000 2.404 115 F HA 0.282 4.809 4.527 0.000 0.000 0.358 115 F C 0.323 176.004 175.800 -0.199 0.000 1.120 115 F CA -0.466 57.343 58.000 -0.318 0.000 1.144 115 F CB 0.431 38.944 39.000 -0.812 0.000 1.133 115 F HN 0.416 nan 8.300 nan 0.000 0.495 116 E N 1.545 121.767 120.200 0.038 0.000 2.336 116 E HA 0.280 4.630 4.350 0.000 0.000 0.267 116 E C -1.197 175.427 176.600 0.041 0.000 0.906 116 E CA -1.299 55.121 56.400 0.033 0.000 0.781 116 E CB 1.637 31.340 29.700 0.004 0.000 1.261 116 E HN 0.269 nan 8.360 nan 0.000 0.436 117 N N 1.628 120.346 118.700 0.030 0.000 2.416 117 N HA -0.023 4.717 4.740 0.000 0.000 0.265 117 N C 0.698 176.213 175.510 0.008 0.000 1.195 117 N CA 0.096 53.160 53.050 0.024 0.000 0.943 117 N CB 0.860 39.351 38.487 0.007 0.000 1.115 117 N HN 0.657 nan 8.380 nan 0.000 0.481 118 R N 4.102 124.612 120.500 0.016 0.000 2.096 118 R HA -0.093 4.247 4.340 0.000 0.000 0.235 118 R C 1.612 177.910 176.300 -0.002 0.000 1.127 118 R CA 1.795 57.899 56.100 0.007 0.000 0.968 118 R CB -0.246 30.063 30.300 0.015 0.000 0.861 118 R HN 0.620 nan 8.270 nan 0.000 0.440 119 A N 1.073 123.892 122.820 -0.002 0.000 1.940 119 A HA -0.197 4.123 4.320 0.000 0.000 0.219 119 A C 1.418 178.990 177.584 -0.021 0.000 1.176 119 A CA 1.820 53.851 52.037 -0.009 0.000 0.631 119 A CB -0.417 18.578 19.000 -0.008 0.000 0.814 119 A HN 0.750 nan 8.150 nan 0.000 0.446 120 N N -3.949 114.733 118.700 -0.029 0.000 2.118 120 N HA 0.296 5.036 4.740 0.000 0.000 0.226 120 N C 0.802 176.282 175.510 -0.050 0.000 1.305 120 N CA 1.061 54.084 53.050 -0.044 0.000 0.890 120 N CB -0.033 38.416 38.487 -0.062 0.000 1.118 120 N HN 0.803 nan 8.380 nan 0.000 0.511 121 G N 0.178 108.955 108.800 -0.038 0.000 2.179 121 G HA2 -0.375 3.585 3.960 0.000 0.000 0.260 121 G HA3 -0.375 3.585 3.960 0.000 0.000 0.260 121 G C -0.196 174.679 174.900 -0.042 0.000 0.977 121 G CA 0.412 45.490 45.100 -0.037 0.000 0.641 121 G HN 0.705 nan 8.290 nan 0.000 0.533 122 Q N 1.069 120.836 119.800 -0.055 0.000 2.337 122 Q HA 0.463 4.803 4.340 0.000 0.000 0.270 122 Q C 0.724 176.726 176.000 0.003 0.000 1.002 122 Q CA 0.413 56.181 55.803 -0.058 0.000 0.888 122 Q CB 0.567 29.219 28.738 -0.143 0.000 1.222 122 Q HN 0.442 nan 8.270 nan 0.000 0.400 123 S N 3.019 118.750 115.700 0.051 0.000 2.533 123 S HA 0.055 4.525 4.470 0.000 0.000 0.282 123 S C 0.617 175.310 174.600 0.155 0.000 1.304 123 S CA -0.073 58.179 58.200 0.086 0.000 1.063 123 S CB 0.563 63.787 63.200 0.040 0.000 0.881 123 S HN 0.713 nan 8.310 nan 0.000 0.493 124 K N 3.363 123.838 120.400 0.126 0.000 2.439 124 K HA 0.105 4.425 4.320 0.000 0.000 0.197 124 K C 1.365 178.133 176.600 0.280 0.000 1.041 124 K CA 0.624 57.011 56.287 0.167 0.000 0.970 124 K CB -0.166 32.404 32.500 0.116 0.000 0.773 124 K HN 1.003 nan 8.250 nan 0.000 0.479 125 G N 1.274 110.236 108.800 0.270 0.000 2.144 125 G HA2 -0.224 3.736 3.960 0.000 0.000 0.218 125 G HA3 -0.224 3.736 3.960 0.000 0.000 0.218 125 G C -0.180 174.955 174.900 0.392 0.000 0.988 125 G CA 0.099 45.378 45.100 0.298 0.000 0.659 125 G HN 0.309 nan 8.290 nan 0.000 0.522 126 F N -1.341 118.732 119.950 0.204 0.000 2.645 126 F HA 0.935 5.462 4.527 0.000 0.000 0.310 126 F C -0.326 175.580 175.800 0.177 0.000 1.102 126 F CA -1.533 56.553 58.000 0.144 0.000 0.952 126 F CB 1.135 40.198 39.000 0.104 0.000 1.326 126 F HN 0.852 nan 8.300 nan 0.000 0.456 127 A N 1.885 124.769 122.820 0.105 0.000 2.566 127 A HA 0.796 5.116 4.320 0.000 0.000 0.292 127 A C -2.336 175.252 177.584 0.007 0.000 1.112 127 A CA -0.881 51.079 52.037 -0.128 0.000 0.707 127 A CB 1.803 20.325 19.000 -0.795 0.000 1.302 127 A HN 1.068 nan 8.150 nan 0.000 0.409 128 L N 1.532 122.714 121.223 -0.069 0.000 2.265 128 L HA 0.651 4.991 4.340 0.000 0.000 0.289 128 L C -1.077 175.682 176.870 -0.185 0.000 1.033 128 L CA -0.218 54.522 54.840 -0.166 0.000 0.814 128 L CB 1.378 43.358 42.059 -0.132 0.000 1.203 128 L HN 0.428 nan 8.230 nan 0.000 0.423 129 V N 4.517 124.339 119.914 -0.153 0.000 2.417 129 V HA 0.657 4.777 4.120 0.000 0.000 0.291 129 V C 0.566 176.610 176.094 -0.083 0.000 1.024 129 V CA -0.505 61.723 62.300 -0.119 0.000 0.861 129 V CB 1.541 33.301 31.823 -0.104 0.000 0.985 129 V HN 0.853 nan 8.190 nan 0.000 0.436 130 G N 3.765 112.522 108.800 -0.070 0.000 2.322 130 G HA2 0.606 4.566 3.960 0.000 0.000 0.309 130 G HA3 0.606 4.566 3.960 0.000 0.000 0.309 130 G C -0.586 174.297 174.900 -0.029 0.000 1.121 130 G CA -0.340 44.733 45.100 -0.044 0.000 0.886 130 G HN 0.888 nan 8.290 nan 0.000 0.447 131 V N 1.220 121.124 119.914 -0.017 0.000 2.769 131 V HA 0.853 4.973 4.120 0.000 0.000 0.312 131 V C 1.047 177.140 176.094 -0.000 0.000 1.061 131 V CA -0.112 62.184 62.300 -0.006 0.000 0.931 131 V CB 1.548 33.369 31.823 -0.003 0.000 1.010 131 V HN 0.688 nan 8.190 nan 0.000 0.433 132 G N 2.236 111.039 108.800 0.005 0.000 2.404 132 G HA2 0.046 4.006 3.960 0.000 0.000 0.214 132 G HA3 0.046 4.006 3.960 0.000 0.000 0.214 132 G C 0.648 175.552 174.900 0.006 0.000 1.189 132 G CA 0.823 45.927 45.100 0.006 0.000 0.789 132 G HN 0.776 nan 8.290 nan 0.000 0.533 133 S N -0.726 114.979 115.700 0.008 0.000 2.687 133 S HA 0.522 4.992 4.470 0.000 0.000 0.283 133 S C 1.333 175.938 174.600 0.007 0.000 1.170 133 S CA 0.182 58.387 58.200 0.008 0.000 1.008 133 S CB 1.631 64.836 63.200 0.008 0.000 1.026 133 S HN 0.499 nan 8.310 nan 0.000 0.541 134 E N 0.650 120.854 120.200 0.007 0.000 2.158 134 E HA 0.107 4.457 4.350 0.000 0.000 0.191 134 E C 2.057 178.662 176.600 0.007 0.000 0.982 134 E CA 1.166 57.571 56.400 0.007 0.000 0.823 134 E CB -0.941 28.763 29.700 0.007 0.000 0.766 134 E HN 0.742 nan 8.360 nan 0.000 0.468 135 A N 0.828 123.652 122.820 0.007 0.000 1.972 135 A HA 0.138 4.458 4.320 0.000 0.000 0.219 135 A C 2.879 180.468 177.584 0.009 0.000 1.169 135 A CA 2.458 54.499 52.037 0.007 0.000 0.635 135 A CB -0.832 18.172 19.000 0.007 0.000 0.810 135 A HN 0.800 nan 8.150 nan 0.000 0.446 136 S N -0.386 115.319 115.700 0.010 0.000 2.402 136 S HA 0.095 4.565 4.470 0.000 0.000 0.229 136 S C 2.252 176.857 174.600 0.008 0.000 1.021 136 S CA 2.046 60.252 58.200 0.011 0.000 0.974 136 S CB -0.709 62.498 63.200 0.012 0.000 0.800 136 S HN 0.853 nan 8.310 nan 0.000 0.484 137 S N 0.725 116.430 115.700 0.008 0.000 2.395 137 S HA 0.008 4.478 4.470 0.000 0.000 0.225 137 S C 2.065 176.671 174.600 0.009 0.000 1.027 137 S CA 1.806 60.011 58.200 0.009 0.000 0.965 137 S CB -0.367 62.840 63.200 0.012 0.000 0.812 137 S HN 0.433 nan 8.310 nan 0.000 0.482 138 K N 0.948 121.353 120.400 0.008 0.000 2.103 138 K HA 0.060 4.380 4.320 0.000 0.000 0.204 138 K C 2.122 178.726 176.600 0.006 0.000 1.052 138 K CA 1.224 57.514 56.287 0.006 0.000 0.945 138 K CB -0.426 32.078 32.500 0.006 0.000 0.722 138 K HN 0.630 nan 8.250 nan 0.000 0.443 139 K N -0.178 120.226 120.400 0.006 0.000 2.097 139 K HA -0.030 4.290 4.320 0.000 0.000 0.205 139 K C 2.135 178.738 176.600 0.005 0.000 1.050 139 K CA 1.396 57.687 56.287 0.006 0.000 0.938 139 K CB -0.244 32.261 32.500 0.009 0.000 0.718 139 K HN 0.115 nan 8.250 nan 0.000 0.442 140 L N 0.729 121.955 121.223 0.005 0.000 2.156 140 L HA -0.017 4.323 4.340 0.000 0.000 0.208 140 L C 2.145 179.017 176.870 0.004 0.000 1.095 140 L CA 1.296 56.138 54.840 0.003 0.000 0.770 140 L CB -0.095 41.965 42.059 0.001 0.000 0.914 140 L HN 0.164 nan 8.230 nan 0.000 0.439 141 M N -1.398 118.206 119.600 0.006 0.000 2.419 141 M HA -0.099 4.381 4.480 0.000 0.000 0.264 141 M C 0.899 177.200 176.300 0.002 0.000 1.082 141 M CA 0.997 56.301 55.300 0.006 0.000 1.119 141 M CB -0.119 32.485 32.600 0.007 0.000 1.398 141 M HN 0.200 nan 8.290 nan 0.000 0.453 142 D N -0.435 119.966 120.400 0.002 0.000 2.463 142 D HA 0.117 4.757 4.640 0.000 0.000 0.237 142 D C 1.826 178.126 176.300 -0.001 0.000 1.013 142 D CA 0.818 54.819 54.000 0.000 0.000 0.910 142 D CB 0.244 41.045 40.800 0.001 0.000 1.080 142 D HN 0.277 nan 8.370 nan 0.000 0.498 143 L N 0.009 121.232 121.223 -0.000 0.000 2.515 143 L HA 0.141 4.481 4.340 0.000 0.000 0.223 143 L C 1.896 178.764 176.870 -0.003 0.000 1.079 143 L CA 0.067 54.907 54.840 -0.001 0.000 0.857 143 L CB 0.285 42.344 42.059 0.001 0.000 1.050 143 L HN -0.027 nan 8.230 nan 0.000 0.476 144 L N 1.254 122.475 121.223 -0.004 0.000 2.056 144 L HA -0.008 4.332 4.340 0.000 0.000 0.207 144 L C -0.565 176.300 176.870 -0.007 0.000 1.078 144 L CA 1.946 56.781 54.840 -0.007 0.000 0.749 144 L CB -1.180 40.874 42.059 -0.008 0.000 0.901 144 L HN 0.052 nan 8.230 nan 0.000 0.433 145 P HA -0.144 nan 4.420 nan 0.000 0.222 145 P C 1.119 178.415 177.300 -0.006 0.000 1.147 145 P CA 1.352 64.449 63.100 -0.005 0.000 0.790 145 P CB -0.028 31.669 31.700 -0.004 0.000 0.780 146 K N -1.018 119.379 120.400 -0.006 0.000 2.228 146 K HA 0.036 4.356 4.320 0.000 0.000 0.202 146 K C 1.384 177.980 176.600 -0.007 0.000 1.051 146 K CA 0.510 56.794 56.287 -0.005 0.000 0.960 146 K CB -0.203 32.295 32.500 -0.004 0.000 0.743 146 K HN 0.049 nan 8.250 nan 0.000 0.458 147 R N 2.628 123.122 120.500 -0.010 0.000 2.540 147 R HA 0.126 4.466 4.340 0.000 0.000 0.287 147 R C -0.206 176.082 176.300 -0.020 0.000 0.980 147 R CA -0.687 55.405 56.100 -0.014 0.000 0.966 147 R CB 0.296 30.585 30.300 -0.017 0.000 1.106 147 R HN 0.144 nan 8.270 nan 0.000 0.480 148 E N 2.160 122.346 120.200 -0.023 0.000 2.331 148 E HA 0.236 4.586 4.350 0.000 0.000 0.272 148 E C -1.190 175.378 176.600 -0.054 0.000 1.036 148 E CA -0.281 56.103 56.400 -0.027 0.000 0.864 148 E CB 1.236 30.927 29.700 -0.015 0.000 1.035 148 E HN 0.531 nan 8.360 nan 0.000 0.408 149 L N 5.342 126.529 121.223 -0.060 0.000 2.454 149 L HA 0.220 4.560 4.340 0.000 0.000 0.258 149 L C -0.786 176.037 176.870 -0.078 0.000 1.025 149 L CA -0.527 54.244 54.840 -0.116 0.000 0.901 149 L CB 0.056 42.070 42.059 -0.076 0.000 1.210 149 L HN 0.884 nan 8.230 nan 0.000 0.457 150 H N 2.160 121.215 119.070 -0.025 0.000 2.819 150 H HA -0.179 4.377 4.556 0.000 0.000 0.315 150 H C 1.247 176.583 175.328 0.012 0.000 1.242 150 H CA 0.939 56.993 56.048 0.009 0.000 1.157 150 H CB -0.983 28.741 29.762 -0.063 0.000 1.451 150 H HN 1.011 nan 8.280 nan 0.000 0.430 151 G N -0.231 108.623 108.800 0.089 0.000 2.168 151 G HA2 -0.346 3.614 3.960 0.000 0.000 0.263 151 G HA3 -0.346 3.614 3.960 0.000 0.000 0.263 151 G C 0.070 174.990 174.900 0.034 0.000 0.977 151 G CA 0.573 45.713 45.100 0.068 0.000 0.659 151 G HN 0.594 nan 8.290 nan 0.000 0.533 152 Q N -0.082 119.723 119.800 0.008 0.000 2.292 152 Q HA 0.313 4.653 4.340 0.000 0.000 0.270 152 Q C -0.597 175.393 176.000 -0.016 0.000 1.024 152 Q CA -0.581 55.215 55.803 -0.012 0.000 0.768 152 Q CB 1.214 29.925 28.738 -0.045 0.000 1.250 152 Q HN 0.473 nan 8.270 nan 0.000 0.447 153 N N 3.791 122.486 118.700 -0.009 0.000 2.442 153 N HA 0.204 4.944 4.740 0.000 0.000 0.265 153 N C -2.480 173.026 175.510 -0.007 0.000 1.138 153 N CA -1.335 51.710 53.050 -0.009 0.000 0.956 153 N CB 0.671 39.154 38.487 -0.006 0.000 1.067 153 N HN 0.159 nan 8.380 nan 0.000 0.474 154 P HA 0.036 nan 4.420 nan 0.000 0.272 154 P C -0.778 176.524 177.300 0.004 0.000 1.223 154 P CA -0.178 62.924 63.100 0.003 0.000 0.784 154 P CB 0.795 32.495 31.700 0.001 0.000 0.923 155 V N 3.781 123.701 119.914 0.011 0.000 2.334 155 V HA 0.188 4.308 4.120 0.000 0.000 0.281 155 V C 0.005 176.109 176.094 0.016 0.000 1.016 155 V CA -0.544 61.758 62.300 0.003 0.000 0.832 155 V CB 1.659 33.474 31.823 -0.014 0.000 0.999 155 V HN 0.219 nan 8.190 nan 0.000 0.439 156 V N 4.729 124.651 119.914 0.014 0.000 2.394 156 V HA 0.591 4.711 4.120 0.000 0.000 0.282 156 V C 0.275 176.385 176.094 0.027 0.000 1.031 156 V CA -0.038 62.280 62.300 0.031 0.000 0.881 156 V CB 1.712 33.548 31.823 0.022 0.000 0.982 156 V HN 0.919 nan 8.190 nan 0.000 0.451 157 T N 6.821 121.409 114.554 0.057 0.000 2.952 157 T HA 0.460 4.810 4.350 0.000 0.000 0.305 157 T C -2.653 172.106 174.700 0.098 0.000 1.064 157 T CA -0.991 61.127 62.100 0.030 0.000 1.008 157 T CB 2.464 71.302 68.868 -0.050 0.000 1.078 157 T HN 0.355 nan 8.240 nan 0.000 0.459 158 P HA 0.144 nan 4.420 nan 0.000 0.278 158 P C -0.155 177.243 177.300 0.163 0.000 1.270 158 P CA -0.394 62.763 63.100 0.096 0.000 0.800 158 P CB 0.312 32.036 31.700 0.040 0.000 1.142 159 S N -0.846 114.954 115.700 0.166 0.000 2.645 159 S HA 0.278 4.748 4.470 0.000 0.000 0.266 159 S C 0.155 174.818 174.600 0.104 0.000 1.258 159 S CA -0.496 57.845 58.200 0.235 0.000 0.990 159 S CB 0.132 63.435 63.200 0.173 0.000 0.967 159 S HN 0.333 nan 8.310 nan 0.000 0.556 160 N N 0.000 118.765 118.700 0.109 0.000 1.763 160 N HA 0.000 4.740 4.740 0.000 0.000 0.220 160 N CA 0.000 53.165 53.050 0.191 0.000 0.885 160 N CB 0.000 38.552 38.487 0.108 0.000 1.341 160 N HN 0.000 nan 8.380 nan 0.000 0.667