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 1f3m_1_A DATA FIRST_RESID 78 DATA SEQUENCE PSDFEHTIHV GFDAVTGEFT GMPEQWARLL QTSNITKSEQ KKNPQAVLDV DATA SEQUENCE LEFYNSKKTS NSQKYMSFTD 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 78 P HA 0.000 nan 4.420 nan 0.000 0.000 78 P C 0.000 177.304 177.300 0.006 0.000 0.000 78 P CA 0.000 63.108 63.100 0.013 0.000 0.000 78 P CB 0.000 31.699 31.700 -0.001 0.000 0.000 79 S N 1.901 117.629 115.700 0.047 0.000 4.499 79 S HA -0.142 4.328 4.470 0.000 0.000 0.536 79 S C 0.739 175.322 174.600 -0.027 0.000 0.899 79 S CA 0.722 58.967 58.200 0.075 0.000 1.317 79 S CB -0.035 63.236 63.200 0.119 0.000 1.208 79 S HN 0.181 nan 8.310 nan 0.000 0.481 80 D N 1.274 121.541 120.400 -0.222 0.000 2.342 80 D HA 0.171 4.811 4.640 0.000 0.000 0.221 80 D C 0.246 176.266 176.300 -0.466 0.000 1.101 80 D CA 0.235 54.024 54.000 -0.352 0.000 0.837 80 D CB 0.058 40.578 40.800 -0.466 0.000 0.938 80 D HN 0.642 nan 8.370 nan 0.000 0.508 81 F N 1.142 121.116 119.950 0.039 0.000 2.791 81 F HA 0.190 4.717 4.527 0.000 0.000 0.308 81 F C 0.624 176.472 175.800 0.080 0.000 1.138 81 F CA -0.535 57.495 58.000 0.049 0.000 1.294 81 F CB 0.573 39.594 39.000 0.034 0.000 0.975 81 F HN -0.189 nan 8.300 nan 0.000 0.512 82 E N 0.152 120.471 120.200 0.198 0.000 2.383 82 E HA 0.430 4.780 4.350 0.000 0.000 0.275 82 E C -1.298 175.414 176.600 0.187 0.000 0.918 82 E CA -0.924 55.580 56.400 0.173 0.000 0.764 82 E CB 2.269 32.031 29.700 0.103 0.000 1.252 82 E HN 0.173 nan 8.360 nan 0.000 0.449 83 H N -0.093 118.989 119.070 0.020 0.000 3.012 83 H HA 0.388 4.945 4.556 0.000 0.000 0.367 83 H C -1.130 174.189 175.328 -0.015 0.000 1.211 83 H CA -0.900 55.148 56.048 0.000 0.000 1.139 83 H CB 1.359 31.118 29.762 -0.004 0.000 1.838 83 H HN 0.466 nan 8.280 nan 0.000 0.550 84 T N 3.322 117.876 114.554 0.000 0.000 2.884 84 T HA 0.441 4.791 4.350 0.000 0.000 0.298 84 T C 0.835 175.472 174.700 -0.104 0.000 0.998 84 T CA -0.199 61.849 62.100 -0.086 0.000 1.124 84 T CB -0.123 68.732 68.868 -0.022 0.000 0.931 84 T HN 0.508 nan 8.240 nan 0.000 0.531 85 I N -0.140 120.291 120.570 -0.231 0.000 2.969 85 I HA 0.691 4.861 4.170 0.000 0.000 0.307 85 I C -1.266 174.665 176.117 -0.311 0.000 1.149 85 I CA -1.388 59.809 61.300 -0.172 0.000 1.008 85 I CB 2.240 40.099 38.000 -0.235 0.000 1.232 85 I HN 0.482 nan 8.210 nan 0.000 0.435 86 H N 2.399 121.471 119.070 0.002 0.000 2.547 86 H HA 0.757 5.313 4.556 0.000 0.000 0.342 86 H C -1.037 174.322 175.328 0.052 0.000 1.048 86 H CA -0.567 55.504 56.048 0.037 0.000 1.204 86 H CB 2.207 31.993 29.762 0.041 0.000 1.493 86 H HN 0.448 nan 8.280 nan 0.000 0.511 87 V N 2.458 122.475 119.914 0.171 0.000 2.769 87 V HA 0.774 4.894 4.120 0.000 0.000 0.312 87 V C 0.543 176.788 176.094 0.251 0.000 1.061 87 V CA -0.647 61.773 62.300 0.200 0.000 0.931 87 V CB 2.139 34.092 31.823 0.217 0.000 1.010 87 V HN 0.925 nan 8.190 nan 0.000 0.433 88 G N 1.381 110.337 108.800 0.259 0.000 2.788 88 G HA2 0.773 4.733 3.960 0.000 0.000 0.293 88 G HA3 0.773 4.733 3.960 0.000 0.000 0.293 88 G C -2.004 173.072 174.900 0.293 0.000 1.305 88 G CA -0.545 44.698 45.100 0.239 0.000 1.005 88 G HN 0.480 nan 8.290 nan 0.000 0.496 89 F N 0.425 120.370 119.950 -0.007 0.000 2.569 89 F HA 0.493 5.020 4.527 0.001 0.000 0.312 89 F C -1.284 174.423 175.800 -0.154 0.000 1.109 89 F CA -1.290 56.578 58.000 -0.221 0.000 0.919 89 F CB 2.579 41.362 39.000 -0.361 0.000 1.211 89 F HN 0.349 nan 8.300 nan 0.000 0.446 90 D N 4.735 124.525 120.400 -1.016 0.000 2.454 90 D HA 0.357 4.997 4.640 0.000 0.000 0.225 90 D C 0.690 176.453 176.300 -0.895 0.000 1.081 90 D CA 0.142 53.736 54.000 -0.677 0.000 0.864 90 D CB 1.924 42.473 40.800 -0.417 0.000 1.040 90 D HN 0.777 nan 8.370 nan 0.000 0.517 91 A N 3.492 126.017 122.820 -0.492 0.000 1.978 91 A HA -0.136 4.184 4.320 0.000 0.000 0.220 91 A C 2.109 179.592 177.584 -0.168 0.000 1.170 91 A CA 1.244 53.154 52.037 -0.211 0.000 0.636 91 A CB -0.202 18.806 19.000 0.013 0.000 0.810 91 A HN 0.505 nan 8.150 nan 0.000 0.448 92 V N 0.222 120.033 119.914 -0.172 0.000 2.270 92 V HA -0.212 3.908 4.120 0.000 0.000 0.245 92 V C 2.892 178.913 176.094 -0.123 0.000 1.043 92 V CA 2.433 64.666 62.300 -0.113 0.000 1.014 92 V CB -1.332 30.435 31.823 -0.093 0.000 0.645 92 V HN 0.798 nan 8.190 nan 0.000 0.447 93 T N -2.131 112.316 114.554 -0.178 0.000 3.067 93 T HA 0.215 4.565 4.350 0.000 0.000 0.261 93 T C 1.454 176.052 174.700 -0.170 0.000 1.110 93 T CA 0.708 62.719 62.100 -0.147 0.000 1.113 93 T CB 0.073 68.855 68.868 -0.143 0.000 0.917 93 T HN 1.102 nan 8.240 nan 0.000 0.499 94 G N 1.594 110.205 108.800 -0.315 0.000 2.324 94 G HA2 -0.172 3.788 3.960 0.000 0.000 0.292 94 G HA3 -0.172 3.788 3.960 0.000 0.000 0.292 94 G C -0.485 174.271 174.900 -0.239 0.000 1.079 94 G CA -0.018 44.932 45.100 -0.249 0.000 1.026 94 G HN 0.688 nan 8.290 nan 0.000 0.506 95 E N -1.206 118.649 120.200 -0.574 0.000 2.356 95 E HA 0.562 4.912 4.350 0.000 0.000 0.275 95 E C -0.517 175.863 176.600 -0.367 0.000 0.904 95 E CA -1.059 55.196 56.400 -0.241 0.000 0.757 95 E CB 1.425 31.068 29.700 -0.095 0.000 1.232 95 E HN 0.087 nan 8.360 nan 0.000 0.442 96 F N 1.308 121.346 119.950 0.147 0.000 2.410 96 F HA 0.224 4.751 4.527 -0.000 0.000 0.334 96 F C 1.190 177.038 175.800 0.080 0.000 1.134 96 F CA -0.002 58.120 58.000 0.203 0.000 1.227 96 F CB 1.021 40.174 39.000 0.255 0.000 1.194 96 F HN 0.239 nan 8.300 nan 0.000 0.571 97 T N -1.403 113.289 114.554 0.230 0.000 2.824 97 T HA 0.559 4.909 4.350 0.000 0.000 0.282 97 T C 0.358 175.147 174.700 0.148 0.000 0.993 97 T CA -0.415 61.764 62.100 0.131 0.000 0.967 97 T CB 1.375 70.277 68.868 0.057 0.000 0.960 97 T HN 1.233 nan 8.240 nan 0.000 0.441 98 G N 2.229 111.092 108.800 0.104 0.000 2.160 98 G HA2 -0.241 3.719 3.960 0.000 0.000 0.244 98 G HA3 -0.241 3.719 3.960 0.000 0.000 0.244 98 G C -0.130 174.807 174.900 0.062 0.000 1.022 98 G CA 0.168 45.314 45.100 0.076 0.000 0.741 98 G HN 1.056 nan 8.290 nan 0.000 0.508 99 M N 1.238 120.893 119.600 0.093 0.000 2.188 99 M HA 0.551 5.031 4.480 0.000 0.000 0.354 99 M C -1.795 174.487 176.300 -0.030 0.000 1.342 99 M CA -1.798 53.544 55.300 0.070 0.000 1.117 99 M CB 0.357 33.050 32.600 0.155 0.000 1.670 99 M HN -0.006 nan 8.290 nan 0.000 0.466 100 P HA -0.008 nan 4.420 nan 0.000 0.266 100 P C -0.034 177.212 177.300 -0.090 0.000 1.195 100 P CA 0.113 63.048 63.100 -0.276 0.000 0.768 100 P CB 0.627 31.867 31.700 -0.766 0.000 0.838 101 E N 2.931 123.102 120.200 -0.047 0.000 2.097 101 E HA -0.298 4.052 4.350 0.000 0.000 0.196 101 E C 1.703 178.335 176.600 0.053 0.000 1.000 101 E CA 1.770 58.178 56.400 0.013 0.000 0.804 101 E CB -0.395 29.311 29.700 0.010 0.000 0.740 101 E HN 0.361 nan 8.360 nan 0.000 0.454 102 Q N -0.879 118.961 119.800 0.066 0.000 2.167 102 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 102 Q C 1.536 177.678 176.000 0.237 0.000 0.970 102 Q CA 1.757 57.643 55.803 0.137 0.000 0.855 102 Q CB -0.599 28.236 28.738 0.162 0.000 0.911 102 Q HN 0.396 nan 8.270 nan 0.000 0.438 103 W N 0.109 121.378 121.300 -0.051 0.000 2.388 103 W HA 0.110 4.770 4.660 0.000 0.000 0.294 103 W C 2.325 178.782 176.519 -0.103 0.000 1.212 103 W CA 1.025 58.310 57.345 -0.099 0.000 1.271 103 W CB -1.150 28.245 29.460 -0.108 0.000 1.126 103 W HN 0.312 nan 8.180 nan 0.000 0.535 104 A N 0.443 123.361 122.820 0.164 0.000 1.898 104 A HA -0.175 4.145 4.320 0.000 0.000 0.216 104 A C 2.109 179.729 177.584 0.060 0.000 1.181 104 A CA 1.662 53.757 52.037 0.096 0.000 0.620 104 A CB -0.679 18.375 19.000 0.091 0.000 0.819 104 A HN 0.276 nan 8.150 nan 0.000 0.442 105 R N -0.595 119.938 120.500 0.056 0.000 2.092 105 R HA 0.018 4.358 4.340 0.000 0.000 0.231 105 R C 2.030 178.328 176.300 -0.003 0.000 1.119 105 R CA 1.222 57.340 56.100 0.031 0.000 0.970 105 R CB -0.456 29.865 30.300 0.036 0.000 0.864 105 R HN 0.485 nan 8.270 nan 0.000 0.440 106 L N 0.287 121.493 121.223 -0.028 0.000 2.027 106 L HA -0.188 4.152 4.340 0.000 0.000 0.206 106 L C 2.365 179.157 176.870 -0.129 0.000 1.074 106 L CA 0.813 55.575 54.840 -0.130 0.000 0.745 106 L CB -0.360 41.539 42.059 -0.266 0.000 0.898 106 L HN 0.188 nan 8.230 nan 0.000 0.433 107 L N -0.212 120.954 121.223 -0.095 0.000 2.083 107 L HA -0.261 4.079 4.340 0.000 0.000 0.209 107 L C 2.581 179.439 176.870 -0.019 0.000 1.083 107 L CA 1.636 56.433 54.840 -0.072 0.000 0.752 107 L CB -0.512 41.518 42.059 -0.049 0.000 0.899 107 L HN 0.267 nan 8.230 nan 0.000 0.433 108 Q N -0.934 118.867 119.800 0.001 0.000 2.077 108 Q HA -0.214 4.126 4.340 0.000 0.000 0.206 108 Q C 1.046 177.049 176.000 0.004 0.000 0.989 108 Q CA 2.270 58.084 55.803 0.017 0.000 0.853 108 Q CB -0.095 28.657 28.738 0.022 0.000 0.907 108 Q HN 0.668 nan 8.270 nan 0.000 0.418 109 T N -2.590 111.955 114.554 -0.014 0.000 3.243 109 T HA 0.194 4.544 4.350 0.000 0.000 0.264 109 T C 1.046 175.728 174.700 -0.030 0.000 1.000 109 T CA 0.216 62.307 62.100 -0.014 0.000 0.901 109 T CB 0.533 69.395 68.868 -0.010 0.000 1.083 109 T HN 0.238 nan 8.240 nan 0.000 0.559 110 S N 1.624 117.298 115.700 -0.043 0.000 2.496 110 S HA 0.060 4.530 4.470 0.000 0.000 0.224 110 S C 1.061 175.642 174.600 -0.031 0.000 0.996 110 S CA 0.401 58.565 58.200 -0.059 0.000 0.927 110 S CB -0.773 62.373 63.200 -0.090 0.000 0.774 110 S HN 0.718 nan 8.310 nan 0.000 0.524 111 N N -0.140 118.551 118.700 -0.014 0.000 2.909 111 N HA -0.117 4.623 4.740 0.000 0.000 0.242 111 N C -0.969 174.540 175.510 -0.002 0.000 0.975 111 N CA 0.698 53.745 53.050 -0.004 0.000 0.921 111 N CB -1.466 37.018 38.487 -0.005 0.000 1.112 111 N HN 0.499 nan 8.380 nan 0.000 0.581 112 I N 2.200 122.767 120.570 -0.005 0.000 2.379 112 I HA 0.054 4.224 4.170 0.000 0.000 0.290 112 I C 1.429 177.561 176.117 0.024 0.000 1.063 112 I CA -0.167 61.134 61.300 0.002 0.000 1.351 112 I CB 0.602 38.597 38.000 -0.009 0.000 1.410 112 I HN 0.071 nan 8.210 nan 0.000 0.505 113 T N 3.549 118.117 114.554 0.023 0.000 2.802 113 T HA 0.130 4.481 4.350 0.000 0.000 0.305 113 T C 1.274 176.006 174.700 0.055 0.000 1.053 113 T CA -0.601 61.520 62.100 0.035 0.000 1.058 113 T CB 1.118 70.001 68.868 0.025 0.000 0.988 113 T HN 0.434 nan 8.240 nan 0.000 0.539 114 K N 1.180 121.618 120.400 0.064 0.000 2.032 114 K HA -0.077 4.243 4.320 0.000 0.000 0.209 114 K C 2.754 179.399 176.600 0.075 0.000 1.048 114 K CA 1.605 57.946 56.287 0.089 0.000 0.927 114 K CB -1.077 31.469 32.500 0.077 0.000 0.712 114 K HN 0.687 nan 8.250 nan 0.000 0.441 115 S N 1.577 117.306 115.700 0.047 0.000 2.353 115 S HA -0.169 4.301 4.470 0.000 0.000 0.222 115 S C 1.901 176.508 174.600 0.012 0.000 1.035 115 S CA 1.504 59.723 58.200 0.032 0.000 1.025 115 S CB -0.273 62.939 63.200 0.021 0.000 0.902 115 S HN 0.402 nan 8.310 nan 0.000 0.440 116 E N 1.077 121.282 120.200 0.008 0.000 2.118 116 E HA -0.210 4.140 4.350 0.000 0.000 0.195 116 E C 2.355 178.937 176.600 -0.030 0.000 0.992 116 E CA 1.101 57.495 56.400 -0.009 0.000 0.804 116 E CB -0.207 29.491 29.700 -0.003 0.000 0.741 116 E HN 0.587 nan 8.360 nan 0.000 0.458 117 Q N 0.511 120.307 119.800 -0.007 0.000 2.119 117 Q HA -0.159 4.181 4.340 0.000 0.000 0.201 117 Q C 2.116 177.920 176.000 -0.326 0.000 0.972 117 Q CA 1.129 56.905 55.803 -0.045 0.000 0.847 117 Q CB -0.075 28.736 28.738 0.122 0.000 0.903 117 Q HN 0.090 nan 8.270 nan 0.000 0.433 118 K N 1.183 121.480 120.400 -0.173 0.000 2.167 118 K HA -0.112 4.208 4.320 0.000 0.000 0.203 118 K C 2.005 178.514 176.600 -0.152 0.000 1.052 118 K CA 0.812 56.992 56.287 -0.179 0.000 0.956 118 K CB 0.137 32.717 32.500 0.133 0.000 0.735 118 K HN -0.075 nan 8.250 nan 0.000 0.451 119 K N 0.172 120.519 120.400 -0.088 0.000 2.057 119 K HA -0.128 4.193 4.320 0.000 0.000 0.207 119 K C 0.294 176.843 176.600 -0.085 0.000 1.049 119 K CA 1.254 57.505 56.287 -0.060 0.000 0.931 119 K CB 0.139 32.618 32.500 -0.036 0.000 0.714 119 K HN 0.025 nan 8.250 nan 0.000 0.440 120 N N -0.542 118.088 118.700 -0.116 0.000 2.726 120 N HA 0.184 4.924 4.740 0.000 0.000 0.253 120 N C -2.561 172.878 175.510 -0.119 0.000 1.530 120 N CA -1.433 51.558 53.050 -0.100 0.000 0.772 120 N CB 1.456 39.909 38.487 -0.058 0.000 1.220 120 N HN -0.120 nan 8.380 nan 0.000 0.508 121 P HA -0.167 nan 4.420 nan 0.000 0.216 121 P C 1.334 178.678 177.300 0.073 0.000 1.153 121 P CA 1.253 64.242 63.100 -0.184 0.000 0.858 121 P CB 0.516 31.903 31.700 -0.521 0.000 0.789 122 Q N -0.339 119.476 119.800 0.026 0.000 2.124 122 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 122 Q C 1.982 177.990 176.000 0.012 0.000 0.977 122 Q CA 1.985 57.817 55.803 0.047 0.000 0.850 122 Q CB -0.846 27.910 28.738 0.031 0.000 0.901 122 Q HN 0.122 nan 8.270 nan 0.000 0.429 123 A N -0.651 122.160 122.820 -0.015 0.000 1.929 123 A HA -0.077 4.243 4.320 0.000 0.000 0.216 123 A C 2.197 179.745 177.584 -0.060 0.000 1.176 123 A CA 1.266 53.280 52.037 -0.039 0.000 0.628 123 A CB -0.582 18.392 19.000 -0.045 0.000 0.816 123 A HN 0.286 nan 8.150 nan 0.000 0.444 124 V N 0.208 120.092 119.914 -0.051 0.000 2.295 124 V HA -0.254 3.866 4.120 0.000 0.000 0.246 124 V C 2.541 178.515 176.094 -0.200 0.000 1.049 124 V CA 2.013 64.248 62.300 -0.108 0.000 1.024 124 V CB -0.703 31.093 31.823 -0.046 0.000 0.648 124 V HN 0.573 nan 8.190 nan 0.000 0.447 125 L N -0.501 120.635 121.223 -0.145 0.000 2.156 125 L HA -0.119 4.221 4.340 0.000 0.000 0.208 125 L C 2.339 179.125 176.870 -0.140 0.000 1.095 125 L CA 1.222 55.976 54.840 -0.144 0.000 0.770 125 L CB -0.689 41.393 42.059 0.039 0.000 0.914 125 L HN 0.336 nan 8.230 nan 0.000 0.439 126 D N -0.182 120.173 120.400 -0.075 0.000 2.117 126 D HA -0.152 4.489 4.640 0.000 0.000 0.197 126 D C 2.345 178.600 176.300 -0.075 0.000 0.987 126 D CA 1.080 55.050 54.000 -0.050 0.000 0.829 126 D CB -0.077 40.703 40.800 -0.033 0.000 0.961 126 D HN 0.076 nan 8.370 nan 0.000 0.460 127 V N 1.049 120.898 119.914 -0.108 0.000 2.343 127 V HA -0.203 3.917 4.120 0.000 0.000 0.247 127 V C 2.641 178.651 176.094 -0.140 0.000 1.051 127 V CA 1.104 63.358 62.300 -0.078 0.000 1.036 127 V CB -0.334 31.431 31.823 -0.098 0.000 0.654 127 V HN 0.175 nan 8.190 nan 0.000 0.451 128 L N -0.339 120.646 121.223 -0.397 0.000 2.083 128 L HA -0.209 4.131 4.340 0.000 0.000 0.209 128 L C 2.576 178.916 176.870 -0.883 0.000 1.083 128 L CA 1.960 56.333 54.840 -0.779 0.000 0.752 128 L CB -0.489 40.848 42.059 -1.203 0.000 0.899 128 L HN 0.431 nan 8.230 nan 0.000 0.433 129 E N -0.123 119.668 120.200 -0.681 0.000 2.110 129 E HA -0.272 4.078 4.350 0.000 0.000 0.193 129 E C 2.132 178.706 176.600 -0.043 0.000 0.988 129 E CA 1.170 57.403 56.400 -0.278 0.000 0.804 129 E CB -0.061 29.643 29.700 0.007 0.000 0.745 129 E HN 0.403 nan 8.360 nan 0.000 0.458 130 F N 0.244 120.118 119.950 -0.126 0.000 2.146 130 F HA -0.193 4.335 4.527 0.001 0.000 0.298 130 F C 2.036 177.820 175.800 -0.027 0.000 1.096 130 F CA 1.555 59.522 58.000 -0.055 0.000 1.275 130 F CB -0.551 38.417 39.000 -0.052 0.000 1.008 130 F HN 0.101 nan 8.300 nan 0.000 0.480 131 Y N 1.260 121.444 120.300 -0.192 0.000 2.114 131 Y HA -0.300 4.250 4.550 -0.000 0.000 0.284 131 Y C 2.723 178.471 175.900 -0.253 0.000 1.143 131 Y CA 2.284 60.238 58.100 -0.243 0.000 1.135 131 Y CB -0.886 37.463 38.460 -0.185 0.000 0.980 131 Y HN 0.232 nan 8.280 nan 0.000 0.499 132 N N -0.109 118.626 118.700 0.058 0.000 2.061 132 N HA -0.247 4.494 4.740 0.000 0.000 0.193 132 N C 1.962 177.456 175.510 -0.026 0.000 1.030 132 N CA 2.174 55.284 53.050 0.100 0.000 0.856 132 N CB -0.394 38.251 38.487 0.265 0.000 1.023 132 N HN 0.539 nan 8.380 nan 0.000 0.424 133 S N 0.067 115.711 115.700 -0.094 0.000 2.419 133 S HA -0.030 4.440 4.470 0.000 0.000 0.233 133 S C 1.692 176.155 174.600 -0.229 0.000 1.016 133 S CA 0.618 58.743 58.200 -0.125 0.000 0.974 133 S CB -0.030 63.104 63.200 -0.110 0.000 0.786 133 S HN 0.252 nan 8.310 nan 0.000 0.492 134 K N 1.167 121.327 120.400 -0.400 0.000 2.137 134 K HA 0.237 4.557 4.320 0.000 0.000 0.202 134 K C 2.068 178.488 176.600 -0.299 0.000 1.052 134 K CA 0.526 56.567 56.287 -0.409 0.000 0.961 134 K CB -0.339 31.797 32.500 -0.607 0.000 0.741 134 K HN 0.235 nan 8.250 nan 0.000 0.452 135 K N 0.925 121.134 120.400 -0.319 0.000 2.148 135 K HA -0.041 4.279 4.320 0.000 0.000 0.204 135 K C 1.702 178.229 176.600 -0.121 0.000 1.050 135 K CA 1.500 57.643 56.287 -0.239 0.000 0.942 135 K CB -0.244 32.121 32.500 -0.225 0.000 0.724 135 K HN 0.364 nan 8.250 nan 0.000 0.446 136 T N -1.417 113.086 114.554 -0.085 0.000 3.163 136 T HA 0.111 4.461 4.350 0.000 0.000 0.252 136 T C 0.469 175.142 174.700 -0.045 0.000 1.056 136 T CA -0.495 61.578 62.100 -0.044 0.000 0.947 136 T CB -0.119 68.749 68.868 -0.000 0.000 1.016 136 T HN 0.001 nan 8.240 nan 0.000 0.554 137 S N 1.539 117.201 115.700 -0.064 0.000 2.472 137 S HA 0.486 4.956 4.470 0.000 0.000 0.303 137 S C 0.019 174.595 174.600 -0.040 0.000 1.099 137 S CA -1.083 57.091 58.200 -0.043 0.000 1.077 137 S CB 1.094 64.267 63.200 -0.045 0.000 1.031 137 S HN 0.274 nan 8.310 nan 0.000 0.487 138 N N 1.763 120.452 118.700 -0.019 0.000 2.455 138 N HA 0.065 4.805 4.740 0.000 0.000 0.258 138 N C -0.209 175.311 175.510 0.017 0.000 1.158 138 N CA -0.181 52.864 53.050 -0.009 0.000 0.893 138 N CB 0.393 38.876 38.487 -0.007 0.000 1.173 138 N HN 0.761 nan 8.380 nan 0.000 0.503 139 S N 0.085 115.794 115.700 0.015 0.000 2.466 139 S HA 0.051 4.521 4.470 0.000 0.000 0.286 139 S C 0.310 174.950 174.600 0.066 0.000 1.221 139 S CA -0.538 57.694 58.200 0.053 0.000 1.091 139 S CB 1.002 64.222 63.200 0.033 0.000 0.956 139 S HN 0.269 nan 8.310 nan 0.000 0.501 140 Q N 2.436 122.325 119.800 0.148 0.000 2.299 140 Q HA 0.311 4.651 4.340 0.000 0.000 0.246 140 Q C -0.266 175.758 176.000 0.040 0.000 0.935 140 Q CA -0.164 55.694 55.803 0.092 0.000 0.887 140 Q CB 0.831 29.671 28.738 0.169 0.000 1.223 140 Q HN 0.771 nan 8.270 nan 0.000 0.439 141 K N 2.671 122.971 120.400 -0.166 0.000 2.205 141 K HA 0.274 4.594 4.320 0.000 0.000 0.279 141 K C -1.322 175.030 176.600 -0.413 0.000 1.027 141 K CA -0.239 55.962 56.287 -0.142 0.000 0.932 141 K CB 0.425 32.854 32.500 -0.119 0.000 1.032 141 K HN 0.599 nan 8.250 nan 0.000 0.466 142 Y N 1.660 121.944 120.300 -0.026 0.000 2.605 142 Y HA 0.264 4.814 4.550 -0.000 0.000 0.343 142 Y C 0.128 175.986 175.900 -0.071 0.000 1.036 142 Y CA -1.089 56.997 58.100 -0.025 0.000 1.065 142 Y CB 1.497 39.961 38.460 0.007 0.000 1.288 142 Y HN 0.494 nan 8.280 nan 0.000 0.481 143 M N 2.800 122.428 119.600 0.046 0.000 2.303 143 M HA 0.163 4.643 4.480 0.000 0.000 0.350 143 M C -0.501 175.575 176.300 -0.373 0.000 1.518 143 M CA 0.382 55.558 55.300 -0.206 0.000 1.070 143 M CB 0.019 32.482 32.600 -0.228 0.000 1.910 143 M HN 0.699 nan 8.290 nan 0.000 0.458 144 S N 4.928 120.368 115.700 -0.434 0.000 2.475 144 S HA 0.742 5.212 4.470 0.000 0.000 0.298 144 S C -0.828 173.468 174.600 -0.505 0.000 1.119 144 S CA -0.918 57.098 58.200 -0.307 0.000 1.085 144 S CB 0.999 64.148 63.200 -0.085 0.000 1.028 144 S HN 0.557 nan 8.310 nan 0.000 0.489 145 F N 0.652 120.619 119.950 0.029 0.000 2.557 145 F HA 0.618 5.145 4.527 -0.001 0.000 0.336 145 F C 1.280 177.091 175.800 0.019 0.000 1.058 145 F CA -0.962 57.051 58.000 0.022 0.000 0.988 145 F CB 0.790 39.802 39.000 0.019 0.000 1.275 145 F HN 0.714 nan 8.300 nan 0.000 0.488 146 T N -1.971 112.712 114.554 0.216 0.000 2.698 146 T HA 0.295 4.646 4.350 0.000 0.000 0.295 146 T C -0.640 174.122 174.700 0.105 0.000 1.007 146 T CA -0.817 61.355 62.100 0.120 0.000 0.980 146 T CB 0.684 69.605 68.868 0.087 0.000 1.036 146 T HN 0.360 nan 8.240 nan 0.000 0.526 147 D N 0.000 120.440 120.400 0.067 0.000 6.856 147 D HA 0.000 4.640 4.640 0.000 0.000 0.175 147 D CA 0.000 54.029 54.000 0.049 0.000 0.868 147 D CB 0.000 40.825 40.800 0.041 0.000 0.688 147 D HN 0.000 nan 8.370 nan 0.000 0.683