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 3p5t_1_L DATA FIRST_RESID 83 DATA SEQUENCE LYIGNLTWWT TDEDLTEAVH SLGVNDILEI KFFENRANGQ SKGFALVGVX DATA SEQUENCE SEASSKKLMD LLPKRELHGQ NPVVTPS 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 83 L HA 0.000 nan 4.340 nan 0.000 0.000 83 L C 0.000 177.021 176.870 0.252 0.000 0.000 83 L CA 0.000 54.950 54.840 0.184 0.000 0.000 83 L CB 0.000 42.116 42.059 0.096 0.000 0.000 84 Y N 4.778 125.099 120.300 0.035 0.000 2.397 84 Y HA 0.566 5.116 4.550 -0.000 0.000 0.335 84 Y C 0.353 176.273 175.900 0.034 0.000 1.213 84 Y CA -0.298 57.833 58.100 0.050 0.000 1.391 84 Y CB 0.985 39.440 38.460 -0.008 0.000 1.293 84 Y HN 0.368 nan 8.280 nan 0.000 0.557 85 I N 2.927 123.584 120.570 0.146 0.000 2.468 85 I HA 0.383 4.553 4.170 -0.000 0.000 0.284 85 I C 0.200 176.406 176.117 0.148 0.000 1.038 85 I CA -0.355 61.008 61.300 0.104 0.000 1.083 85 I CB 1.469 39.494 38.000 0.042 0.000 1.223 85 I HN 0.660 nan 8.210 nan 0.000 0.443 86 G N 2.635 111.509 108.800 0.123 0.000 2.601 86 G HA2 0.376 4.336 3.960 -0.000 0.000 0.317 86 G HA3 0.376 4.336 3.960 -0.000 0.000 0.317 86 G C 0.185 175.143 174.900 0.097 0.000 1.246 86 G CA -0.454 44.728 45.100 0.136 0.000 1.012 86 G HN 0.716 nan 8.290 nan 0.000 0.494 87 N N -2.320 116.437 118.700 0.095 0.000 2.818 87 N HA -0.160 4.580 4.740 -0.000 0.000 0.250 87 N C -0.203 175.319 175.510 0.020 0.000 1.108 87 N CA 0.490 53.569 53.050 0.048 0.000 0.745 87 N CB -1.615 36.884 38.487 0.021 0.000 1.104 87 N HN 0.459 nan 8.380 nan 0.000 0.557 88 L N 0.571 121.824 121.223 0.050 0.000 2.375 88 L HA 0.375 4.715 4.340 -0.000 0.000 0.271 88 L C 1.356 178.141 176.870 -0.141 0.000 1.107 88 L CA -0.275 54.558 54.840 -0.012 0.000 0.806 88 L CB 1.033 43.149 42.059 0.095 0.000 1.146 88 L HN 0.284 nan 8.230 nan 0.000 0.447 89 T N -1.979 112.326 114.554 -0.415 0.000 2.910 89 T HA 0.060 4.410 4.350 -0.000 0.000 0.293 89 T C 1.121 175.393 174.700 -0.714 0.000 1.015 89 T CA -0.719 60.860 62.100 -0.868 0.000 1.094 89 T CB 0.773 68.448 68.868 -1.989 0.000 0.968 89 T HN 0.754 nan 8.240 nan 0.000 0.521 90 W N 1.458 122.530 121.300 -0.381 0.000 2.747 90 W HA 0.060 4.720 4.660 0.000 0.000 0.244 90 W C 0.313 176.812 176.519 -0.033 0.000 1.270 90 W CA -0.516 56.761 57.345 -0.114 0.000 1.333 90 W CB -1.143 28.338 29.460 0.036 0.000 1.139 90 W HN 0.932 nan 8.180 nan 0.000 0.662 91 W N 1.293 122.377 121.300 -0.359 0.000 3.123 91 W HA 0.444 5.103 4.660 -0.000 0.000 0.383 91 W C -0.388 175.917 176.519 -0.357 0.000 1.102 91 W CA -0.881 56.252 57.345 -0.353 0.000 1.865 91 W CB -0.954 28.152 29.460 -0.591 0.000 1.111 91 W HN -0.409 nan 8.180 nan 0.000 0.621 92 T N 2.641 116.980 114.554 -0.358 0.000 2.737 92 T HA 0.245 4.595 4.350 -0.000 0.000 0.296 92 T C 0.878 175.565 174.700 -0.022 0.000 0.922 92 T CA 0.226 62.281 62.100 -0.076 0.000 1.079 92 T CB 0.782 69.674 68.868 0.041 0.000 0.892 92 T HN 0.215 nan 8.240 nan 0.000 0.514 93 T N -0.158 114.434 114.554 0.064 0.000 2.810 93 T HA 0.466 4.816 4.350 -0.000 0.000 0.277 93 T C 1.554 176.383 174.700 0.214 0.000 0.973 93 T CA -0.160 61.942 62.100 0.004 0.000 0.949 93 T CB 0.201 69.094 68.868 0.041 0.000 1.075 93 T HN 0.501 nan 8.240 nan 0.000 0.537 94 D N -0.012 120.520 120.400 0.220 0.000 2.084 94 D HA -0.121 4.519 4.640 -0.000 0.000 0.194 94 D C 1.880 178.271 176.300 0.151 0.000 0.990 94 D CA 1.752 55.954 54.000 0.338 0.000 0.826 94 D CB -0.986 39.951 40.800 0.230 0.000 0.971 94 D HN 0.864 nan 8.370 nan 0.000 0.453 95 E N 0.374 120.628 120.200 0.090 0.000 2.058 95 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 95 E C 1.983 178.605 176.600 0.037 0.000 0.997 95 E CA 1.197 57.622 56.400 0.042 0.000 0.801 95 E CB -0.149 29.574 29.700 0.039 0.000 0.746 95 E HN 0.455 nan 8.360 nan 0.000 0.450 96 D N 0.661 121.111 120.400 0.083 0.000 2.116 96 D HA -0.163 4.477 4.640 -0.000 0.000 0.193 96 D C 1.918 178.242 176.300 0.040 0.000 0.998 96 D CA 0.810 54.856 54.000 0.078 0.000 0.836 96 D CB -0.227 40.673 40.800 0.166 0.000 0.951 96 D HN 0.044 nan 8.370 nan 0.000 0.449 97 L N 0.700 121.967 121.223 0.073 0.000 2.141 97 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 97 L C 2.301 179.139 176.870 -0.054 0.000 1.094 97 L CA 1.484 56.339 54.840 0.025 0.000 0.763 97 L CB -0.785 41.297 42.059 0.038 0.000 0.908 97 L HN -0.009 nan 8.230 nan 0.000 0.437 98 T N -0.602 113.896 114.554 -0.094 0.000 2.708 98 T HA -0.197 4.153 4.350 -0.000 0.000 0.266 98 T C 1.991 176.497 174.700 -0.323 0.000 1.037 98 T CA 1.659 63.596 62.100 -0.271 0.000 1.146 98 T CB -0.481 68.223 68.868 -0.272 0.000 0.865 98 T HN 0.577 nan 8.240 nan 0.000 0.435 99 E N 1.402 121.509 120.200 -0.155 0.000 2.058 99 E HA -0.046 4.304 4.350 -0.000 0.000 0.194 99 E C 2.380 178.960 176.600 -0.033 0.000 0.997 99 E CA 1.705 58.059 56.400 -0.076 0.000 0.801 99 E CB -1.210 28.471 29.700 -0.031 0.000 0.746 99 E HN 0.635 nan 8.360 nan 0.000 0.450 100 A N 0.052 122.851 122.820 -0.036 0.000 1.902 100 A HA 0.056 4.376 4.320 -0.000 0.000 0.217 100 A C 2.718 180.308 177.584 0.010 0.000 1.181 100 A CA 1.697 53.725 52.037 -0.014 0.000 0.623 100 A CB -0.476 18.512 19.000 -0.019 0.000 0.818 100 A HN 0.472 nan 8.150 nan 0.000 0.443 101 V N -0.475 119.439 119.914 0.000 0.000 2.515 101 V HA -0.228 3.892 4.120 -0.000 0.000 0.250 101 V C 2.150 178.345 176.094 0.168 0.000 1.058 101 V CA 2.020 64.353 62.300 0.055 0.000 1.064 101 V CB -0.945 30.899 31.823 0.036 0.000 0.675 101 V HN 0.733 nan 8.190 nan 0.000 0.461 102 H N -0.816 118.256 119.070 0.004 0.000 2.512 102 H HA 0.074 4.630 4.556 -0.000 0.000 0.279 102 H C 2.273 177.602 175.328 0.002 0.000 0.999 102 H CA 0.664 56.714 56.048 0.004 0.000 1.283 102 H CB 0.178 29.944 29.762 0.006 0.000 1.421 102 H HN 0.544 nan 8.280 nan 0.000 0.554 103 S N 0.795 116.568 115.700 0.123 0.000 2.607 103 S HA 0.206 4.675 4.470 -0.000 0.000 0.224 103 S C 1.544 176.170 174.600 0.044 0.000 0.969 103 S CA 0.914 59.153 58.200 0.064 0.000 0.927 103 S CB -0.335 62.886 63.200 0.036 0.000 0.772 103 S HN 0.259 nan 8.310 nan 0.000 0.533 104 L N -2.200 119.054 121.223 0.051 0.000 3.360 104 L HA 0.698 5.038 4.340 -0.000 0.000 0.303 104 L C 1.267 178.154 176.870 0.028 0.000 1.218 104 L CA 0.334 55.194 54.840 0.033 0.000 1.059 104 L CB -0.875 41.203 42.059 0.031 0.000 1.468 104 L HN 1.112 nan 8.230 nan 0.000 0.614 105 G N -0.968 107.849 108.800 0.028 0.000 2.226 105 G HA2 0.402 4.362 3.960 -0.000 0.000 0.176 105 G HA3 0.402 4.362 3.960 -0.000 0.000 0.176 105 G C -0.066 174.842 174.900 0.013 0.000 1.042 105 G CA 0.072 45.178 45.100 0.010 0.000 0.732 105 G HN 2.139 nan 8.290 nan 0.000 0.494 106 V N -2.117 117.816 119.914 0.030 0.000 2.564 106 V HA 0.775 4.895 4.120 -0.000 0.000 0.259 106 V C 0.428 176.540 176.094 0.030 0.000 0.936 106 V CA 0.788 63.111 62.300 0.038 0.000 0.867 106 V CB 0.296 32.157 31.823 0.062 0.000 1.076 106 V HN 1.139 nan 8.190 nan 0.000 0.476 107 N N 0.871 119.514 118.700 -0.094 0.000 2.313 107 N HA 0.442 5.182 4.740 -0.000 0.000 0.207 107 N C 0.356 175.821 175.510 -0.076 0.000 1.141 107 N CA 0.820 53.724 53.050 -0.244 0.000 0.830 107 N CB 0.215 38.521 38.487 -0.302 0.000 1.008 107 N HN 1.194 nan 8.380 nan 0.000 0.481 108 D N 1.048 121.445 120.400 -0.005 0.000 2.479 108 D HA 0.566 5.206 4.640 -0.000 0.000 0.247 108 D C -0.306 176.022 176.300 0.048 0.000 1.119 108 D CA -0.432 53.579 54.000 0.018 0.000 0.922 108 D CB -0.220 40.585 40.800 0.007 0.000 1.014 108 D HN 0.500 nan 8.370 nan 0.000 0.510 109 I N 1.209 121.822 120.570 0.070 0.000 2.362 109 I HA 0.582 4.752 4.170 -0.000 0.000 0.289 109 I C 1.710 177.851 176.117 0.040 0.000 0.994 109 I CA -0.813 60.525 61.300 0.064 0.000 1.158 109 I CB 1.045 39.100 38.000 0.091 0.000 1.315 109 I HN 0.407 nan 8.210 nan 0.000 0.451 110 L N 5.054 126.292 121.223 0.025 0.000 1.958 110 L HA 0.397 4.737 4.340 -0.000 0.000 0.215 110 L C 1.196 178.070 176.870 0.007 0.000 1.146 110 L CA 1.282 56.132 54.840 0.016 0.000 1.182 110 L CB -1.061 41.007 42.059 0.015 0.000 1.060 110 L HN 0.782 nan 8.230 nan 0.000 0.623 111 E N 0.518 120.715 120.200 -0.004 0.000 2.175 111 E HA 0.636 4.986 4.350 -0.000 0.000 0.278 111 E C -0.571 176.001 176.600 -0.046 0.000 0.969 111 E CA -0.189 56.198 56.400 -0.022 0.000 0.796 111 E CB 0.680 30.366 29.700 -0.023 0.000 1.104 111 E HN 1.042 nan 8.360 nan 0.000 0.395 112 I N -1.265 119.264 120.570 -0.068 0.000 2.441 112 I HA 0.802 4.972 4.170 -0.000 0.000 0.295 112 I C -0.271 175.741 176.117 -0.174 0.000 0.994 112 I CA -1.197 60.023 61.300 -0.134 0.000 1.144 112 I CB 2.111 40.005 38.000 -0.177 0.000 1.314 112 I HN 0.294 nan 8.210 nan 0.000 0.445 113 K N 6.014 126.255 120.400 -0.267 0.000 2.578 113 K HA 0.499 4.819 4.320 -0.000 0.000 0.250 113 K C -1.621 174.731 176.600 -0.414 0.000 0.955 113 K CA -0.533 55.578 56.287 -0.294 0.000 0.825 113 K CB 1.153 33.458 32.500 -0.326 0.000 1.151 113 K HN 0.501 nan 8.250 nan 0.000 0.432 114 F N 3.276 123.086 119.950 -0.233 0.000 2.443 114 F HA 0.469 4.996 4.527 -0.000 0.000 0.353 114 F C 0.547 176.128 175.800 -0.366 0.000 1.101 114 F CA -0.518 57.355 58.000 -0.212 0.000 1.226 114 F CB 0.569 39.492 39.000 -0.129 0.000 1.140 114 F HN 0.520 nan 8.300 nan 0.000 0.557 115 F N 2.858 122.683 119.950 -0.208 0.000 2.420 115 F HA 0.304 4.831 4.527 -0.000 0.000 0.352 115 F C 0.363 176.009 175.800 -0.257 0.000 1.108 115 F CA -0.363 57.440 58.000 -0.328 0.000 1.162 115 F CB 0.577 39.155 39.000 -0.703 0.000 1.118 115 F HN 0.442 nan 8.300 nan 0.000 0.510 116 E N 1.849 122.036 120.200 -0.022 0.000 2.367 116 E HA 0.254 4.604 4.350 -0.000 0.000 0.273 116 E C -1.327 175.266 176.600 -0.011 0.000 0.903 116 E CA -1.252 55.130 56.400 -0.029 0.000 0.764 116 E CB 1.615 31.290 29.700 -0.042 0.000 1.252 116 E HN 0.336 nan 8.360 nan 0.000 0.446 117 N N 1.702 120.390 118.700 -0.019 0.000 2.452 117 N HA -0.031 4.709 4.740 -0.000 0.000 0.266 117 N C 0.590 176.087 175.510 -0.022 0.000 1.209 117 N CA 0.217 53.258 53.050 -0.014 0.000 0.929 117 N CB 0.865 39.333 38.487 -0.032 0.000 1.063 117 N HN 0.566 nan 8.380 nan 0.000 0.472 118 R N 3.339 123.833 120.500 -0.010 0.000 2.148 118 R HA -0.015 4.325 4.340 -0.000 0.000 0.223 118 R C 1.357 177.644 176.300 -0.021 0.000 1.088 118 R CA 1.058 57.149 56.100 -0.014 0.000 0.985 118 R CB -0.035 30.262 30.300 -0.004 0.000 0.880 118 R HN 0.675 nan 8.270 nan 0.000 0.451 119 A N 1.469 124.277 122.820 -0.021 0.000 2.014 119 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 119 A C 1.256 178.818 177.584 -0.036 0.000 1.163 119 A CA 1.469 53.491 52.037 -0.024 0.000 0.652 119 A CB -0.107 18.880 19.000 -0.021 0.000 0.808 119 A HN 0.608 nan 8.150 nan 0.000 0.449 120 N N -3.588 115.083 118.700 -0.048 0.000 2.082 120 N HA 0.231 4.971 4.740 -0.000 0.000 0.228 120 N C 0.823 176.289 175.510 -0.073 0.000 1.341 120 N CA 1.016 54.027 53.050 -0.064 0.000 0.873 120 N CB -0.142 38.296 38.487 -0.082 0.000 1.137 120 N HN 0.748 nan 8.380 nan 0.000 0.505 121 G N 0.336 109.098 108.800 -0.063 0.000 2.179 121 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.260 121 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.260 121 G C -0.298 174.556 174.900 -0.077 0.000 0.977 121 G CA 0.307 45.369 45.100 -0.064 0.000 0.641 121 G HN 0.610 nan 8.290 nan 0.000 0.533 122 Q N 0.993 120.736 119.800 -0.094 0.000 2.313 122 Q HA 0.443 4.783 4.340 -0.000 0.000 0.266 122 Q C 0.781 176.746 176.000 -0.059 0.000 0.989 122 Q CA 0.348 56.084 55.803 -0.112 0.000 0.890 122 Q CB 0.621 29.250 28.738 -0.183 0.000 1.200 122 Q HN 0.385 nan 8.270 nan 0.000 0.396 123 S N 3.396 119.082 115.700 -0.024 0.000 2.546 123 S HA -0.018 4.452 4.470 -0.000 0.000 0.290 123 S C 0.726 175.352 174.600 0.043 0.000 1.262 123 S CA 0.230 58.430 58.200 -0.000 0.000 1.083 123 S CB 0.340 63.538 63.200 -0.003 0.000 0.859 123 S HN 0.634 nan 8.310 nan 0.000 0.495 124 K N 3.569 123.955 120.400 -0.024 0.000 2.525 124 K HA 0.078 4.398 4.320 -0.000 0.000 0.192 124 K C 1.462 178.101 176.600 0.064 0.000 1.029 124 K CA 0.573 56.844 56.287 -0.027 0.000 1.029 124 K CB -0.312 32.089 32.500 -0.166 0.000 0.814 124 K HN 1.020 nan 8.250 nan 0.000 0.503 125 G N 1.565 110.423 108.800 0.098 0.000 2.175 125 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.244 125 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.244 125 G C -0.139 174.936 174.900 0.291 0.000 0.982 125 G CA 0.233 45.448 45.100 0.192 0.000 0.641 125 G HN 0.354 nan 8.290 nan 0.000 0.527 126 F N -1.099 118.944 119.950 0.155 0.000 2.588 126 F HA 0.873 5.400 4.527 -0.000 0.000 0.318 126 F C -0.264 175.604 175.800 0.113 0.000 1.155 126 F CA -1.337 56.715 58.000 0.087 0.000 0.967 126 F CB 0.867 39.866 39.000 -0.002 0.000 1.236 126 F HN 0.615 nan 8.300 nan 0.000 0.455 127 A N 3.515 126.374 122.820 0.065 0.000 2.294 127 A HA 0.845 5.165 4.320 -0.000 0.000 0.330 127 A C -1.622 175.909 177.584 -0.089 0.000 1.133 127 A CA -0.820 51.102 52.037 -0.192 0.000 0.836 127 A CB 1.522 19.994 19.000 -0.879 0.000 1.190 127 A HN 1.119 nan 8.150 nan 0.000 0.492 128 L N 1.911 123.077 121.223 -0.095 0.000 2.313 128 L HA 0.740 5.080 4.340 -0.000 0.000 0.283 128 L C -0.960 175.860 176.870 -0.085 0.000 1.013 128 L CA -0.509 54.292 54.840 -0.065 0.000 0.816 128 L CB 1.123 43.223 42.059 0.067 0.000 1.236 128 L HN 0.398 nan 8.230 nan 0.000 0.419 129 V N 3.492 123.389 119.914 -0.028 0.000 2.769 129 V HA 0.893 5.013 4.120 -0.000 0.000 0.312 129 V C 0.415 176.516 176.094 0.012 0.000 1.061 129 V CA -0.359 61.918 62.300 -0.037 0.000 0.931 129 V CB 1.779 33.575 31.823 -0.045 0.000 1.010 129 V HN 0.974 nan 8.190 nan 0.000 0.433 130 G N 1.780 110.583 108.800 0.004 0.000 2.478 130 G HA2 0.659 4.619 3.960 -0.000 0.000 0.317 130 G HA3 0.659 4.619 3.960 -0.000 0.000 0.317 130 G C -0.886 174.026 174.900 0.021 0.000 1.259 130 G CA -0.418 44.694 45.100 0.020 0.000 0.933 130 G HN 0.604 nan 8.290 nan 0.000 0.478 134 E N 1.321 121.526 120.200 0.008 0.000 2.274 134 E HA 0.224 4.574 4.350 -0.000 0.000 0.194 134 E C 1.849 178.453 176.600 0.007 0.000 0.996 134 E CA 1.392 57.797 56.400 0.008 0.000 0.840 134 E CB -0.502 29.201 29.700 0.005 0.000 0.772 134 E HN 0.971 nan 8.360 nan 0.000 0.491 135 A N -0.092 122.731 122.820 0.005 0.000 2.168 135 A HA 0.311 4.631 4.320 -0.000 0.000 0.215 135 A C 2.617 180.205 177.584 0.006 0.000 1.152 135 A CA 2.105 54.144 52.037 0.004 0.000 0.716 135 A CB -0.383 18.618 19.000 0.002 0.000 0.794 135 A HN 0.718 nan 8.150 nan 0.000 0.465 136 S N -0.795 114.911 115.700 0.009 0.000 2.506 136 S HA 0.377 4.847 4.470 -0.000 0.000 0.230 136 S C 2.257 176.867 174.600 0.017 0.000 1.066 136 S CA 1.253 59.461 58.200 0.014 0.000 0.940 136 S CB -0.703 62.507 63.200 0.016 0.000 0.818 136 S HN 0.725 nan 8.310 nan 0.000 0.518 137 S N 1.610 117.320 115.700 0.016 0.000 2.365 137 S HA -0.077 4.393 4.470 -0.000 0.000 0.225 137 S C 2.271 176.880 174.600 0.014 0.000 1.039 137 S CA 3.059 61.270 58.200 0.018 0.000 1.033 137 S CB -1.071 62.139 63.200 0.016 0.000 0.887 137 S HN 0.856 nan 8.310 nan 0.000 0.447 138 K N 0.235 120.641 120.400 0.010 0.000 2.097 138 K HA 0.058 4.378 4.320 -0.000 0.000 0.206 138 K C 2.429 179.034 176.600 0.008 0.000 1.049 138 K CA 2.258 58.549 56.287 0.007 0.000 0.933 138 K CB -1.753 30.750 32.500 0.004 0.000 0.717 138 K HN 0.822 nan 8.250 nan 0.000 0.442 139 K N -0.012 120.394 120.400 0.010 0.000 2.365 139 K HA 0.455 4.775 4.320 -0.000 0.000 0.199 139 K C 2.500 179.107 176.600 0.012 0.000 1.045 139 K CA 1.594 57.887 56.287 0.010 0.000 0.962 139 K CB -1.129 31.378 32.500 0.011 0.000 0.759 139 K HN 0.867 nan 8.250 nan 0.000 0.469 140 L N -0.801 120.431 121.223 0.015 0.000 2.470 140 L HA 0.412 4.751 4.340 -0.000 0.000 0.219 140 L C 2.548 179.426 176.870 0.014 0.000 1.071 140 L CA 1.214 56.064 54.840 0.016 0.000 0.850 140 L CB -0.882 41.190 42.059 0.022 0.000 1.040 140 L HN 0.516 nan 8.230 nan 0.000 0.475 141 M N 0.428 120.035 119.600 0.012 0.000 2.492 141 M HA 0.130 4.610 4.480 -0.000 0.000 0.262 141 M C 1.919 178.221 176.300 0.004 0.000 1.090 141 M CA 1.553 56.858 55.300 0.008 0.000 1.110 141 M CB -0.734 31.869 32.600 0.005 0.000 1.407 141 M HN 0.553 nan 8.290 nan 0.000 0.470 142 D N 0.482 120.884 120.400 0.004 0.000 2.525 142 D HA 0.430 5.070 4.640 -0.000 0.000 0.248 142 D C 2.081 178.382 176.300 0.003 0.000 1.000 142 D CA 0.934 54.935 54.000 0.002 0.000 0.923 142 D CB -0.331 40.469 40.800 0.001 0.000 1.101 142 D HN 0.261 nan 8.370 nan 0.000 0.493 143 L N -0.584 120.642 121.223 0.005 0.000 2.477 143 L HA 0.579 4.919 4.340 -0.000 0.000 0.220 143 L C 2.487 179.360 176.870 0.005 0.000 1.106 143 L CA 0.920 55.763 54.840 0.005 0.000 0.851 143 L CB -0.859 41.204 42.059 0.007 0.000 0.994 143 L HN 0.372 nan 8.230 nan 0.000 0.462 144 L N 0.328 121.555 121.223 0.007 0.000 2.023 144 L HA 0.086 4.426 4.340 -0.000 0.000 0.205 144 L C -0.119 176.752 176.870 0.003 0.000 1.073 144 L CA 2.094 56.938 54.840 0.006 0.000 0.745 144 L CB -1.496 40.569 42.059 0.010 0.000 0.900 144 L HN 0.237 nan 8.230 nan 0.000 0.435 145 P HA -0.102 nan 4.420 nan 0.000 0.229 145 P C 1.313 178.612 177.300 -0.002 0.000 1.150 145 P CA 1.826 64.927 63.100 0.001 0.000 0.765 145 P CB -0.238 31.462 31.700 0.001 0.000 0.783 146 K N -0.201 120.198 120.400 -0.002 0.000 2.021 146 K HA 0.135 4.455 4.320 -0.000 0.000 0.205 146 K C 1.614 178.211 176.600 -0.005 0.000 1.047 146 K CA 1.391 57.676 56.287 -0.003 0.000 0.943 146 K CB -1.570 30.929 32.500 -0.001 0.000 0.725 146 K HN 0.248 nan 8.250 nan 0.000 0.439 147 R N 2.818 123.314 120.500 -0.007 0.000 2.347 147 R HA 0.346 4.686 4.340 -0.000 0.000 0.304 147 R C 0.133 176.421 176.300 -0.019 0.000 1.072 147 R CA 0.052 56.145 56.100 -0.013 0.000 0.980 147 R CB -0.954 29.338 30.300 -0.014 0.000 0.986 147 R HN 0.830 nan 8.270 nan 0.000 0.448 148 E N 2.929 123.115 120.200 -0.023 0.000 2.259 148 E HA 0.219 4.569 4.350 -0.000 0.000 0.281 148 E C 0.015 176.581 176.600 -0.057 0.000 1.027 148 E CA -0.620 55.763 56.400 -0.028 0.000 0.838 148 E CB 1.236 30.927 29.700 -0.016 0.000 1.066 148 E HN 0.533 nan 8.360 nan 0.000 0.401 149 L N 1.870 123.053 121.223 -0.067 0.000 2.013 149 L HA -0.039 4.301 4.340 -0.000 0.000 0.204 149 L C 1.276 177.986 176.870 -0.266 0.000 1.081 149 L CA 0.759 55.517 54.840 -0.137 0.000 0.751 149 L CB 0.024 42.039 42.059 -0.073 0.000 0.901 149 L HN 0.681 nan 8.230 nan 0.000 0.440 150 H N -0.689 118.333 119.070 -0.080 0.000 2.429 150 H HA 0.253 4.809 4.556 0.000 0.000 0.237 150 H C 0.617 175.943 175.328 -0.002 0.000 1.378 150 H CA 0.615 56.643 56.048 -0.033 0.000 1.170 150 H CB 0.573 30.248 29.762 -0.144 0.000 1.671 150 H HN 0.480 nan 8.280 nan 0.000 0.541 151 G N 1.545 110.382 108.800 0.062 0.000 2.179 151 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.260 151 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.260 151 G C 0.159 175.072 174.900 0.021 0.000 0.977 151 G CA -0.160 44.972 45.100 0.054 0.000 0.641 151 G HN 0.466 nan 8.290 nan 0.000 0.533 152 Q N -0.281 119.516 119.800 -0.005 0.000 2.356 152 Q HA 0.428 4.768 4.340 -0.000 0.000 0.270 152 Q C -0.675 175.314 176.000 -0.020 0.000 1.058 152 Q CA -0.720 55.071 55.803 -0.020 0.000 0.802 152 Q CB 1.326 30.034 28.738 -0.050 0.000 1.303 152 Q HN 0.405 nan 8.270 nan 0.000 0.444 153 N N 3.277 121.971 118.700 -0.011 0.000 2.430 153 N HA 0.208 4.948 4.740 -0.000 0.000 0.265 153 N C -2.538 172.970 175.510 -0.004 0.000 1.100 153 N CA -1.308 51.737 53.050 -0.008 0.000 0.961 153 N CB 0.578 39.063 38.487 -0.004 0.000 1.075 153 N HN 0.170 nan 8.380 nan 0.000 0.478 154 P HA -0.014 nan 4.420 nan 0.000 0.268 154 P C -0.789 176.518 177.300 0.011 0.000 1.208 154 P CA -0.048 63.058 63.100 0.010 0.000 0.777 154 P CB 0.697 32.404 31.700 0.011 0.000 0.875 155 V N 3.716 123.641 119.914 0.019 0.000 2.325 155 V HA 0.155 4.275 4.120 -0.000 0.000 0.280 155 V C -0.039 176.069 176.094 0.024 0.000 1.016 155 V CA -0.611 61.696 62.300 0.012 0.000 0.818 155 V CB 1.544 33.368 31.823 0.001 0.000 1.019 155 V HN 0.220 nan 8.190 nan 0.000 0.434 156 V N 4.127 124.054 119.914 0.022 0.000 2.465 156 V HA 0.831 4.951 4.120 -0.000 0.000 0.279 156 V C 0.745 176.851 176.094 0.020 0.000 1.045 156 V CA 0.358 62.680 62.300 0.036 0.000 0.938 156 V CB 0.880 32.720 31.823 0.029 0.000 0.986 156 V HN 0.986 nan 8.190 nan 0.000 0.467 157 T N 3.787 118.360 114.554 0.032 0.000 2.807 157 T HA 0.878 5.228 4.350 -0.000 0.000 0.277 157 T C -2.180 172.501 174.700 -0.031 0.000 1.006 157 T CA -1.451 60.632 62.100 -0.029 0.000 1.006 157 T CB 1.433 70.239 68.868 -0.105 0.000 1.274 157 T HN 0.682 nan 8.240 nan 0.000 0.569 158 P HA 0.724 nan 4.420 nan 0.000 0.293 158 P C 0.561 177.799 177.300 -0.104 0.000 1.313 158 P CA 0.618 63.678 63.100 -0.067 0.000 0.787 158 P CB -0.285 31.371 31.700 -0.073 0.000 0.910 159 S N 0.000 115.686 115.700 -0.024 0.000 0.000 159 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 159 S CA 0.000 58.206 58.200 0.010 0.000 0.000 159 S CB 0.000 63.232 63.200 0.054 0.000 0.000 159 S HN 0.000 nan 8.310 nan 0.000 0.000