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 2z2m_1_D DATA FIRST_RESID 73 DATA SEQUENCE PAKRGTIYDR NGVPIAEDAT SYNVYXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXVSFG AKGNGITYAN MMSIKKEXXX DATA SEQUENCE XXXXXXDFTT SPNRSYPNGQ FASSFIGLAQ LHENEDGSKS LLGTSGMESS DATA SEQUENCE LNSILAGTDG 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 73 P HA 0.000 nan 4.420 nan 0.000 0.216 73 P C 0.000 177.375 177.300 0.126 0.000 1.155 73 P CA 0.000 63.176 63.100 0.127 0.000 0.800 73 P CB 0.000 31.806 31.700 0.177 0.000 0.726 74 A N 2.152 125.025 122.820 0.089 0.000 2.488 74 A HA 0.322 4.642 4.320 -0.001 0.000 0.249 74 A C 0.589 178.206 177.584 0.055 0.000 1.083 74 A CA -0.062 52.014 52.037 0.065 0.000 0.768 74 A CB 0.534 19.558 19.000 0.040 0.000 1.017 74 A HN 0.482 nan 8.150 nan 0.000 0.496 75 K N 2.405 122.818 120.400 0.021 0.000 2.350 75 K HA 0.093 4.412 4.320 -0.001 0.000 0.279 75 K C 0.253 176.810 176.600 -0.072 0.000 1.027 75 K CA -0.254 55.994 56.287 -0.065 0.000 0.969 75 K CB 0.370 32.717 32.500 -0.255 0.000 0.954 75 K HN 0.794 nan 8.250 nan 0.000 0.474 76 R N 2.046 122.496 120.500 -0.084 0.000 2.438 76 R HA 0.098 4.438 4.340 -0.001 0.000 0.287 76 R C 0.099 176.333 176.300 -0.111 0.000 1.077 76 R CA -0.030 56.021 56.100 -0.081 0.000 1.034 76 R CB 0.611 30.862 30.300 -0.082 0.000 0.993 76 R HN 0.837 nan 8.270 nan 0.000 0.459 77 G N 2.067 110.814 108.800 -0.088 0.000 2.559 77 G HA2 -0.011 3.948 3.960 -0.001 0.000 0.235 77 G HA3 -0.011 3.948 3.960 -0.001 0.000 0.235 77 G C -0.522 174.283 174.900 -0.158 0.000 1.266 77 G CA -0.242 44.802 45.100 -0.094 0.000 0.847 77 G HN 0.556 nan 8.290 nan 0.000 0.583 78 T N 1.628 116.051 114.554 -0.219 0.000 2.856 78 T HA 0.336 4.685 4.350 -0.001 0.000 0.292 78 T C 0.580 175.026 174.700 -0.423 0.000 0.980 78 T CA 0.040 61.880 62.100 -0.433 0.000 1.091 78 T CB 0.899 69.315 68.868 -0.753 0.000 0.936 78 T HN 0.286 nan 8.240 nan 0.000 0.503 79 I N 3.815 124.167 120.570 -0.364 0.000 2.312 79 I HA 0.312 4.481 4.170 -0.001 0.000 0.291 79 I C -0.609 175.357 176.117 -0.251 0.000 1.031 79 I CA -0.521 60.660 61.300 -0.198 0.000 1.293 79 I CB 0.341 38.298 38.000 -0.072 0.000 1.403 79 I HN 0.571 nan 8.210 nan 0.000 0.484 80 Y N 4.064 124.370 120.300 0.010 0.000 2.567 80 Y HA 0.278 4.827 4.550 -0.001 0.000 0.333 80 Y C 0.528 176.462 175.900 0.057 0.000 1.106 80 Y CA -0.957 57.151 58.100 0.013 0.000 1.157 80 Y CB 0.797 39.258 38.460 0.003 0.000 1.277 80 Y HN 0.569 nan 8.280 nan 0.000 0.490 81 D N 0.262 120.817 120.400 0.258 0.000 2.414 81 D HA 0.029 4.669 4.640 -0.001 0.000 0.259 81 D C 0.966 177.358 176.300 0.154 0.000 1.269 81 D CA -0.468 53.656 54.000 0.207 0.000 1.028 81 D CB 0.490 41.412 40.800 0.202 0.000 1.093 81 D HN 0.722 nan 8.370 nan 0.000 0.545 82 R N -0.686 119.883 120.500 0.116 0.000 2.293 82 R HA -0.036 4.304 4.340 -0.001 0.000 0.219 82 R C 0.189 176.510 176.300 0.035 0.000 1.091 82 R CA 0.966 57.109 56.100 0.072 0.000 1.004 82 R CB -0.465 29.871 30.300 0.061 0.000 0.865 82 R HN 0.211 nan 8.270 nan 0.000 0.469 83 N N -0.262 118.456 118.700 0.030 0.000 2.238 83 N HA 0.137 4.877 4.740 -0.001 0.000 0.235 83 N C 0.197 175.670 175.510 -0.062 0.000 1.209 83 N CA 0.635 53.678 53.050 -0.012 0.000 0.879 83 N CB 1.657 40.146 38.487 0.004 0.000 1.136 83 N HN 0.464 nan 8.380 nan 0.000 0.517 84 G N 0.197 108.941 108.800 -0.093 0.000 2.143 84 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.249 84 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.249 84 G C -0.084 174.798 174.900 -0.031 0.000 0.981 84 G CA 0.050 44.968 45.100 -0.303 0.000 0.665 84 G HN 0.168 nan 8.290 nan 0.000 0.528 85 V N 1.892 121.867 119.914 0.102 0.000 2.439 85 V HA 0.331 4.450 4.120 -0.001 0.000 0.271 85 V C -1.403 174.817 176.094 0.209 0.000 1.040 85 V CA -1.297 61.079 62.300 0.127 0.000 1.002 85 V CB 0.995 32.859 31.823 0.068 0.000 1.000 85 V HN 0.143 nan 8.190 nan 0.000 0.477 86 P HA 0.205 nan 4.420 nan 0.000 0.264 86 P C 0.456 177.676 177.300 -0.134 0.000 1.193 86 P CA 0.366 63.469 63.100 0.005 0.000 0.763 86 P CB 0.762 32.432 31.700 -0.049 0.000 0.810 87 I N 1.547 122.010 120.570 -0.177 0.000 3.565 87 I HA 0.225 4.394 4.170 -0.001 0.000 0.287 87 I C 0.698 176.713 176.117 -0.169 0.000 1.193 87 I CA 0.356 61.549 61.300 -0.178 0.000 1.402 87 I CB 0.243 38.238 38.000 -0.009 0.000 1.284 87 I HN 0.249 nan 8.210 nan 0.000 0.454 88 A N 2.260 124.925 122.820 -0.259 0.000 2.385 88 A HA 0.605 4.924 4.320 -0.001 0.000 0.290 88 A C -0.837 176.485 177.584 -0.437 0.000 1.094 88 A CA -0.389 51.378 52.037 -0.450 0.000 0.729 88 A CB 0.517 19.320 19.000 -0.328 0.000 1.194 88 A HN 0.282 nan 8.150 nan 0.000 0.442 89 E N 2.368 122.302 120.200 -0.443 0.000 2.272 89 E HA 0.336 4.685 4.350 -0.001 0.000 0.269 89 E C -1.435 174.994 176.600 -0.286 0.000 0.877 89 E CA -0.915 55.282 56.400 -0.338 0.000 0.755 89 E CB 1.931 31.462 29.700 -0.282 0.000 1.192 89 E HN 0.394 nan 8.360 nan 0.000 0.422 90 D N 2.726 122.984 120.400 -0.236 0.000 2.451 90 D HA 0.043 4.683 4.640 -0.001 0.000 0.254 90 D C -0.540 175.663 176.300 -0.161 0.000 1.204 90 D CA 0.304 54.192 54.000 -0.187 0.000 0.896 90 D CB 0.845 41.541 40.800 -0.173 0.000 1.136 90 D HN 0.574 nan 8.370 nan 0.000 0.499 91 A N 3.717 126.456 122.820 -0.136 0.000 2.855 91 A HA 0.230 4.549 4.320 -0.001 0.000 0.301 91 A C 0.562 178.086 177.584 -0.100 0.000 1.076 91 A CA -0.565 51.414 52.037 -0.098 0.000 1.004 91 A CB 0.094 19.042 19.000 -0.086 0.000 1.152 91 A HN 0.433 nan 8.150 nan 0.000 0.531 92 T N 2.360 116.832 114.554 -0.136 0.000 2.928 92 T HA 0.343 4.692 4.350 -0.001 0.000 0.305 92 T C 0.901 175.379 174.700 -0.371 0.000 1.035 92 T CA 0.803 62.755 62.100 -0.247 0.000 1.145 92 T CB 0.568 69.260 68.868 -0.295 0.000 0.963 92 T HN 0.697 nan 8.240 nan 0.000 0.545 93 S N 2.085 117.558 115.700 -0.379 0.000 2.690 93 S HA 0.723 5.192 4.470 -0.001 0.000 0.291 93 S C -1.223 173.047 174.600 -0.550 0.000 1.138 93 S CA -0.889 57.120 58.200 -0.319 0.000 1.013 93 S CB 0.708 63.857 63.200 -0.086 0.000 1.053 93 S HN 0.581 nan 8.310 nan 0.000 0.539 94 Y N -0.293 120.075 120.300 0.112 0.000 2.562 94 Y HA 0.548 5.097 4.550 -0.001 0.000 0.343 94 Y C -0.011 176.061 175.900 0.286 0.000 1.025 94 Y CA -1.106 57.110 58.100 0.193 0.000 1.082 94 Y CB 1.812 40.334 38.460 0.102 0.000 1.264 94 Y HN 0.629 nan 8.280 nan 0.000 0.478 95 N N 1.011 120.024 118.700 0.521 0.000 2.448 95 N HA 0.312 5.052 4.740 -0.001 0.000 0.279 95 N C -1.623 174.056 175.510 0.281 0.000 1.025 95 N CA -0.446 52.812 53.050 0.347 0.000 0.898 95 N CB 2.805 41.425 38.487 0.222 0.000 1.303 95 N HN 0.402 nan 8.380 nan 0.000 0.495 96 V N 3.845 123.798 119.914 0.066 0.000 2.509 96 V HA 0.561 4.681 4.120 -0.001 0.000 0.284 96 V C -0.964 175.179 176.094 0.083 0.000 1.047 96 V CA -0.013 62.059 62.300 -0.380 0.000 0.952 96 V CB 0.220 31.689 31.823 -0.589 0.000 0.988 96 V HN 0.683 nan 8.190 nan 0.000 0.469 150 S N 2.865 118.252 115.700 -0.521 0.000 2.713 150 S HA 0.863 5.332 4.470 -0.001 0.000 0.283 150 S C -0.905 173.244 174.600 -0.751 0.000 1.161 150 S CA -0.373 57.494 58.200 -0.555 0.000 0.999 150 S CB 1.065 64.138 63.200 -0.212 0.000 1.039 150 S HN 0.530 nan 8.310 nan 0.000 0.548 151 F N 1.467 121.423 119.950 0.009 0.000 2.564 151 F HA 0.523 5.050 4.527 0.000 0.000 0.368 151 F C 1.104 176.907 175.800 0.005 0.000 1.127 151 F CA -0.279 57.722 58.000 0.001 0.000 1.170 151 F CB 0.385 39.379 39.000 -0.011 0.000 1.397 151 F HN 0.889 nan 8.300 nan 0.000 0.493 152 G N 2.048 110.915 108.800 0.113 0.000 2.634 152 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.309 152 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.309 152 G C 0.680 175.618 174.900 0.064 0.000 1.265 152 G CA 0.487 45.633 45.100 0.077 0.000 0.998 152 G HN 1.238 nan 8.290 nan 0.000 0.551 153 A N -1.466 121.392 122.820 0.063 0.000 2.635 153 A HA 0.571 4.890 4.320 -0.001 0.000 0.279 153 A C 1.677 179.298 177.584 0.062 0.000 1.122 153 A CA 1.145 53.215 52.037 0.055 0.000 0.965 153 A CB 0.285 19.308 19.000 0.037 0.000 1.221 153 A HN 0.384 nan 8.150 nan 0.000 0.566 154 K N 0.013 120.458 120.400 0.074 0.000 2.211 154 K HA 0.011 4.330 4.320 -0.001 0.000 0.201 154 K C 1.544 178.193 176.600 0.081 0.000 1.052 154 K CA 1.073 57.401 56.287 0.067 0.000 0.973 154 K CB -0.013 32.522 32.500 0.058 0.000 0.766 154 K HN 0.395 nan 8.250 nan 0.000 0.466 155 G N 1.982 110.846 108.800 0.107 0.000 3.279 155 G HA2 -0.046 3.914 3.960 -0.001 0.000 0.230 155 G HA3 -0.046 3.914 3.960 -0.001 0.000 0.230 155 G C -0.021 174.968 174.900 0.148 0.000 1.230 155 G CA -0.201 44.976 45.100 0.128 0.000 0.891 155 G HN 0.105 nan 8.290 nan 0.000 0.518 156 N N 0.404 119.174 118.700 0.117 0.000 2.400 156 N HA 0.490 5.230 4.740 -0.001 0.000 0.288 156 N C 0.750 176.317 175.510 0.096 0.000 1.024 156 N CA 0.392 53.508 53.050 0.109 0.000 0.894 156 N CB 1.677 40.211 38.487 0.078 0.000 1.173 156 N HN 0.201 nan 8.380 nan 0.000 0.487 157 G N 1.484 110.343 108.800 0.098 0.000 2.165 157 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.226 157 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.226 157 G C -0.153 174.806 174.900 0.098 0.000 1.035 157 G CA -0.506 44.638 45.100 0.073 0.000 0.744 157 G HN 0.556 nan 8.290 nan 0.000 0.501 158 I N 2.660 123.326 120.570 0.160 0.000 2.436 158 I HA 0.216 4.385 4.170 -0.001 0.000 0.289 158 I C 1.613 177.856 176.117 0.210 0.000 1.083 158 I CA 0.273 61.686 61.300 0.189 0.000 1.372 158 I CB 0.578 38.745 38.000 0.279 0.000 1.408 158 I HN 0.374 nan 8.210 nan 0.000 0.516 159 T N 2.497 117.140 114.554 0.148 0.000 2.855 159 T HA -0.073 4.276 4.350 -0.001 0.000 0.314 159 T C 0.989 175.829 174.700 0.233 0.000 1.077 159 T CA -0.127 62.074 62.100 0.168 0.000 1.095 159 T CB 0.611 69.542 68.868 0.106 0.000 0.987 159 T HN 0.535 nan 8.240 nan 0.000 0.546 160 Y N 1.875 122.282 120.300 0.179 0.000 2.315 160 Y HA -0.061 4.488 4.550 -0.001 0.000 0.288 160 Y C 2.503 178.385 175.900 -0.029 0.000 1.154 160 Y CA 1.660 59.838 58.100 0.129 0.000 1.229 160 Y CB -0.893 37.653 38.460 0.143 0.000 0.980 160 Y HN 0.870 nan 8.280 nan 0.000 0.540 161 A N 0.533 123.391 122.820 0.063 0.000 1.841 161 A HA -0.213 4.106 4.320 -0.001 0.000 0.214 161 A C 2.113 179.633 177.584 -0.107 0.000 1.195 161 A CA 1.832 53.856 52.037 -0.022 0.000 0.611 161 A CB -0.794 18.226 19.000 0.033 0.000 0.835 161 A HN 0.565 nan 8.150 nan 0.000 0.443 162 N N -0.372 118.290 118.700 -0.062 0.000 2.166 162 N HA -0.137 4.602 4.740 -0.001 0.000 0.186 162 N C 1.673 177.095 175.510 -0.147 0.000 1.019 162 N CA 1.427 54.439 53.050 -0.064 0.000 0.856 162 N CB -0.470 38.019 38.487 0.003 0.000 0.993 162 N HN 0.448 nan 8.380 nan 0.000 0.426 163 M N 0.250 119.681 119.600 -0.283 0.000 2.159 163 M HA -0.020 4.460 4.480 -0.001 0.000 0.263 163 M C 1.482 177.420 176.300 -0.604 0.000 1.063 163 M CA 1.112 56.038 55.300 -0.624 0.000 1.110 163 M CB -0.179 31.820 32.600 -1.002 0.000 1.374 163 M HN 0.046 nan 8.290 nan 0.000 0.411 164 M N -0.759 118.520 119.600 -0.536 0.000 2.288 164 M HA -0.069 4.410 4.480 -0.001 0.000 0.266 164 M C 2.097 178.253 176.300 -0.240 0.000 1.072 164 M CA 1.067 56.110 55.300 -0.429 0.000 1.132 164 M CB -1.100 31.237 32.600 -0.438 0.000 1.386 164 M HN 0.208 nan 8.290 nan 0.000 0.432 165 S N 0.922 116.514 115.700 -0.181 0.000 2.399 165 S HA -0.039 4.431 4.470 -0.001 0.000 0.231 165 S C 1.919 176.469 174.600 -0.084 0.000 1.022 165 S CA 1.008 59.144 58.200 -0.106 0.000 0.983 165 S CB -0.231 62.925 63.200 -0.074 0.000 0.803 165 S HN 0.404 nan 8.310 nan 0.000 0.480 166 I N 1.013 121.532 120.570 -0.085 0.000 2.277 166 I HA -0.079 4.091 4.170 -0.001 0.000 0.243 166 I C 2.397 178.497 176.117 -0.028 0.000 1.094 166 I CA 0.914 62.199 61.300 -0.024 0.000 1.393 166 I CB -0.213 37.835 38.000 0.081 0.000 1.078 166 I HN 0.112 nan 8.210 nan 0.000 0.417 167 K N 1.541 121.896 120.400 -0.074 0.000 2.103 167 K HA -0.220 4.099 4.320 -0.001 0.000 0.207 167 K C 2.097 178.661 176.600 -0.061 0.000 1.048 167 K CA 1.650 57.897 56.287 -0.067 0.000 0.930 167 K CB -0.118 32.294 32.500 -0.148 0.000 0.716 167 K HN 0.443 nan 8.250 nan 0.000 0.444 168 K N 0.576 120.932 120.400 -0.072 0.000 2.155 168 K HA -0.036 4.284 4.320 -0.001 0.000 0.203 168 K C 0.430 177.006 176.600 -0.041 0.000 1.052 168 K CA 0.904 57.157 56.287 -0.056 0.000 0.948 168 K CB 0.115 32.579 32.500 -0.060 0.000 0.728 168 K HN 0.076 nan 8.250 nan 0.000 0.448 180 F N 0.375 120.214 119.950 -0.185 0.000 2.591 180 F HA 0.406 4.933 4.527 -0.001 0.000 0.309 180 F C 0.573 176.521 175.800 0.247 0.000 1.098 180 F CA -0.297 57.742 58.000 0.064 0.000 0.937 180 F CB 2.291 41.304 39.000 0.022 0.000 1.250 180 F HN 0.160 nan 8.300 nan 0.000 0.447 181 T N -1.969 112.890 114.554 0.509 0.000 2.940 181 T HA 0.798 5.148 4.350 -0.001 0.000 0.288 181 T C -0.268 174.651 174.700 0.364 0.000 1.045 181 T CA -0.745 61.583 62.100 0.381 0.000 1.018 181 T CB 1.751 70.773 68.868 0.257 0.000 1.151 181 T HN 0.615 nan 8.240 nan 0.000 0.529 182 T N -1.171 113.517 114.554 0.223 0.000 2.945 182 T HA 0.661 5.011 4.350 -0.001 0.000 0.286 182 T C -0.293 174.409 174.700 0.004 0.000 1.025 182 T CA -0.909 61.243 62.100 0.086 0.000 1.039 182 T CB 1.370 70.275 68.868 0.063 0.000 1.068 182 T HN 0.538 nan 8.240 nan 0.000 0.497 183 S N 2.722 118.361 115.700 -0.101 0.000 2.259 183 S HA 0.410 4.879 4.470 -0.001 0.000 0.181 183 S C -2.728 171.809 174.600 -0.104 0.000 1.589 183 S CA -0.873 57.285 58.200 -0.070 0.000 1.234 183 S CB 0.453 63.624 63.200 -0.047 0.000 1.119 183 S HN 0.595 nan 8.310 nan 0.000 0.458 184 P HA 0.190 nan 4.420 nan 0.000 0.264 184 P C -0.402 176.864 177.300 -0.056 0.000 1.193 184 P CA 0.109 63.168 63.100 -0.068 0.000 0.763 184 P CB 0.308 31.996 31.700 -0.020 0.000 0.810 185 N N 1.924 120.581 118.700 -0.072 0.000 2.425 185 N HA 0.387 5.127 4.740 -0.001 0.000 0.289 185 N C -1.479 173.986 175.510 -0.076 0.000 1.074 185 N CA -0.802 52.216 53.050 -0.054 0.000 0.905 185 N CB 1.174 39.629 38.487 -0.054 0.000 1.586 185 N HN 0.001 nan 8.380 nan 0.000 0.490 186 R N 1.813 122.278 120.500 -0.058 0.000 2.295 186 R HA 0.570 4.909 4.340 -0.001 0.000 0.324 186 R C -1.029 175.149 176.300 -0.203 0.000 0.968 186 R CA -0.419 55.590 56.100 -0.153 0.000 0.837 186 R CB 0.915 31.151 30.300 -0.106 0.000 1.133 186 R HN 0.429 nan 8.270 nan 0.000 0.450 187 S N 3.978 119.481 115.700 -0.328 0.000 2.462 187 S HA 0.415 4.884 4.470 -0.001 0.000 0.294 187 S C -1.273 173.056 174.600 -0.452 0.000 1.144 187 S CA -0.457 57.593 58.200 -0.250 0.000 1.088 187 S CB 0.323 63.428 63.200 -0.159 0.000 1.009 187 S HN 0.564 nan 8.310 nan 0.000 0.484 188 Y N 5.353 125.618 120.300 -0.058 0.000 2.919 188 Y HA 0.345 4.895 4.550 -0.001 0.000 0.341 188 Y C -1.762 174.089 175.900 -0.081 0.000 1.045 188 Y CA -1.833 56.226 58.100 -0.068 0.000 1.218 188 Y CB 0.764 39.206 38.460 -0.031 0.000 1.137 188 Y HN 0.562 nan 8.280 nan 0.000 0.577 189 P HA -0.218 nan 4.420 nan 0.000 0.216 189 P C 1.078 178.348 177.300 -0.049 0.000 1.157 189 P CA 1.591 64.660 63.100 -0.052 0.000 0.880 189 P CB 0.417 32.058 31.700 -0.098 0.000 0.791 190 N N -1.189 117.438 118.700 -0.121 0.000 2.453 190 N HA -0.066 4.673 4.740 -0.001 0.000 0.183 190 N C 1.549 177.088 175.510 0.047 0.000 1.041 190 N CA 1.434 54.416 53.050 -0.114 0.000 0.900 190 N CB -0.190 38.006 38.487 -0.484 0.000 0.961 190 N HN 0.208 nan 8.380 nan 0.000 0.443 191 G N 1.386 110.230 108.800 0.074 0.000 2.687 191 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.303 191 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.303 191 G C -0.046 174.919 174.900 0.109 0.000 1.209 191 G CA 0.193 45.345 45.100 0.087 0.000 0.968 191 G HN 0.443 nan 8.290 nan 0.000 0.549 192 Q N 0.698 120.565 119.800 0.112 0.000 2.369 192 Q HA 0.570 4.909 4.340 -0.001 0.000 0.247 192 Q C -1.451 174.678 176.000 0.215 0.000 1.083 192 Q CA -0.346 55.525 55.803 0.113 0.000 0.905 192 Q CB -0.225 28.553 28.738 0.066 0.000 1.305 192 Q HN 0.609 nan 8.270 nan 0.000 0.465 193 F N 3.336 123.296 119.950 0.016 0.000 3.287 193 F HA 0.353 4.880 4.527 -0.000 0.000 0.379 193 F C -0.138 175.693 175.800 0.052 0.000 1.268 193 F CA 0.109 58.132 58.000 0.038 0.000 1.220 193 F CB 0.707 39.744 39.000 0.061 0.000 1.687 193 F HN 0.673 nan 8.300 nan 0.000 0.648 194 A N 3.078 125.804 122.820 -0.157 0.000 2.550 194 A HA -0.267 4.052 4.320 -0.001 0.000 0.298 194 A C 1.484 179.133 177.584 0.108 0.000 1.485 194 A CA 1.272 53.277 52.037 -0.054 0.000 0.780 194 A CB -2.045 16.904 19.000 -0.086 0.000 1.045 194 A HN 0.813 nan 8.150 nan 0.000 0.423 195 S N 0.309 116.049 115.700 0.066 0.000 2.353 195 S HA -0.208 4.262 4.470 -0.001 0.000 0.222 195 S C 2.439 177.057 174.600 0.031 0.000 1.035 195 S CA 1.920 60.143 58.200 0.039 0.000 1.025 195 S CB -0.424 62.773 63.200 -0.005 0.000 0.902 195 S HN 1.721 nan 8.310 nan 0.000 0.440 196 S N 1.143 116.872 115.700 0.048 0.000 2.382 196 S HA -0.104 4.365 4.470 -0.001 0.000 0.228 196 S C 1.699 176.355 174.600 0.094 0.000 1.027 196 S CA 0.996 59.225 58.200 0.049 0.000 0.991 196 S CB -0.724 62.506 63.200 0.050 0.000 0.823 196 S HN 0.423 nan 8.310 nan 0.000 0.469 197 F N 2.541 122.482 119.950 -0.014 0.000 2.113 197 F HA 0.073 4.600 4.527 -0.001 0.000 0.297 197 F C 2.102 177.914 175.800 0.021 0.000 1.103 197 F CA 1.108 59.107 58.000 -0.002 0.000 1.248 197 F CB -0.293 38.700 39.000 -0.012 0.000 0.999 197 F HN 0.116 nan 8.300 nan 0.000 0.475 198 I N 0.221 120.850 120.570 0.098 0.000 2.226 198 I HA -0.008 4.161 4.170 -0.001 0.000 0.245 198 I C 1.714 177.826 176.117 -0.009 0.000 1.100 198 I CA 1.524 62.851 61.300 0.045 0.000 1.374 198 I CB -2.038 36.084 38.000 0.203 0.000 1.057 198 I HN 0.362 nan 8.210 nan 0.000 0.413 199 G N 1.129 109.921 108.800 -0.013 0.000 2.615 199 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.218 199 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.218 199 G C -0.717 174.159 174.900 -0.041 0.000 1.339 199 G CA -0.507 44.572 45.100 -0.036 0.000 0.884 199 G HN 0.225 nan 8.290 nan 0.000 0.559 200 L N -0.042 121.173 121.223 -0.013 0.000 2.401 200 L HA 0.753 5.092 4.340 -0.001 0.000 0.266 200 L C 0.420 177.343 176.870 0.088 0.000 0.991 200 L CA -0.627 54.229 54.840 0.028 0.000 0.818 200 L CB 2.266 44.300 42.059 -0.042 0.000 1.321 200 L HN 1.367 nan 8.230 nan 0.000 0.413 201 A N 2.997 125.921 122.820 0.173 0.000 2.303 201 A HA 0.744 5.063 4.320 -0.001 0.000 0.320 201 A C -0.836 176.804 177.584 0.093 0.000 1.192 201 A CA -0.441 51.652 52.037 0.094 0.000 0.821 201 A CB 1.036 20.074 19.000 0.062 0.000 1.188 201 A HN 0.731 nan 8.150 nan 0.000 0.492 202 Q N 0.867 120.703 119.800 0.060 0.000 2.399 202 Q HA 0.460 4.800 4.340 -0.001 0.000 0.276 202 Q C -0.664 175.378 176.000 0.071 0.000 1.098 202 Q CA -1.282 54.559 55.803 0.063 0.000 0.827 202 Q CB 2.408 31.177 28.738 0.052 0.000 1.386 202 Q HN 0.788 nan 8.270 nan 0.000 0.443 203 L N 2.345 123.605 121.223 0.062 0.000 2.700 203 L HA -0.053 4.287 4.340 -0.001 0.000 0.276 203 L C -0.826 176.113 176.870 0.114 0.000 1.200 203 L CA 1.160 56.038 54.840 0.063 0.000 0.951 203 L CB -0.271 41.808 42.059 0.034 0.000 1.226 203 L HN 0.566 nan 8.230 nan 0.000 0.489 204 H N 4.520 123.594 119.070 0.007 0.000 2.600 204 H HA 0.356 4.912 4.556 -0.001 0.000 0.357 204 H C -1.259 174.075 175.328 0.010 0.000 1.106 204 H CA -0.899 55.154 56.048 0.008 0.000 1.193 204 H CB 1.501 31.268 29.762 0.008 0.000 1.594 204 H HN 0.849 nan 8.280 nan 0.000 0.526 205 E N 4.503 124.333 120.200 -0.617 0.000 2.115 205 E HA 0.150 4.499 4.350 -0.001 0.000 0.282 205 E C -0.572 175.666 176.600 -0.603 0.000 0.987 205 E CA -0.801 55.334 56.400 -0.441 0.000 0.797 205 E CB 0.585 30.140 29.700 -0.241 0.000 1.086 205 E HN 0.552 nan 8.360 nan 0.000 0.397 206 N N 3.096 121.628 118.700 -0.280 0.000 2.424 206 N HA -0.017 4.723 4.740 -0.001 0.000 0.257 206 N C 0.833 176.305 175.510 -0.065 0.000 1.250 206 N CA -0.105 52.879 53.050 -0.109 0.000 0.946 206 N CB 0.722 39.216 38.487 0.011 0.000 1.175 206 N HN 0.612 nan 8.380 nan 0.000 0.477 207 E N 0.632 120.828 120.200 -0.007 0.000 2.065 207 E HA -0.233 4.116 4.350 -0.001 0.000 0.201 207 E C 0.666 177.262 176.600 -0.007 0.000 1.016 207 E CA 1.488 57.886 56.400 -0.002 0.000 0.818 207 E CB -0.098 29.612 29.700 0.018 0.000 0.749 207 E HN 0.634 nan 8.360 nan 0.000 0.453 208 D N -1.134 119.268 120.400 0.003 0.000 2.378 208 D HA -0.052 4.587 4.640 -0.001 0.000 0.227 208 D C 1.282 177.580 176.300 -0.002 0.000 1.012 208 D CA 0.936 54.940 54.000 0.006 0.000 0.905 208 D CB 0.416 41.228 40.800 0.020 0.000 0.895 208 D HN 0.340 nan 8.370 nan 0.000 0.532 209 G N 0.849 109.638 108.800 -0.017 0.000 2.217 209 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.246 209 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.246 209 G C 0.447 175.337 174.900 -0.018 0.000 0.990 209 G CA 0.321 45.405 45.100 -0.026 0.000 0.627 209 G HN 0.708 nan 8.290 nan 0.000 0.522 210 S N 0.458 116.160 115.700 0.003 0.000 2.562 210 S HA 0.573 5.042 4.470 -0.001 0.000 0.281 210 S C 0.076 174.680 174.600 0.006 0.000 1.333 210 S CA 0.034 58.250 58.200 0.027 0.000 1.052 210 S CB 1.690 64.924 63.200 0.056 0.000 0.884 210 S HN 0.515 nan 8.310 nan 0.000 0.506 211 K N 1.569 121.982 120.400 0.021 0.000 2.138 211 K HA 0.611 4.931 4.320 -0.001 0.000 0.263 211 K C -0.346 176.278 176.600 0.041 0.000 0.965 211 K CA -0.491 55.801 56.287 0.008 0.000 0.868 211 K CB 1.673 34.174 32.500 0.002 0.000 1.083 211 K HN 0.900 nan 8.250 nan 0.000 0.443 212 S N 1.507 117.240 115.700 0.055 0.000 2.625 212 S HA 0.464 4.933 4.470 -0.001 0.000 0.271 212 S C -0.820 173.828 174.600 0.081 0.000 1.161 212 S CA -1.092 57.150 58.200 0.070 0.000 0.820 212 S CB 0.665 63.917 63.200 0.087 0.000 1.137 212 S HN 0.394 nan 8.310 nan 0.000 0.470 213 L N 1.355 122.609 121.223 0.050 0.000 2.349 213 L HA 0.645 4.985 4.340 -0.001 0.000 0.275 213 L C -0.860 176.031 176.870 0.036 0.000 1.115 213 L CA -0.669 54.195 54.840 0.039 0.000 0.820 213 L CB 1.137 43.197 42.059 0.002 0.000 1.135 213 L HN 0.667 nan 8.230 nan 0.000 0.445 214 L N 2.370 123.610 121.223 0.029 0.000 2.436 214 L HA 0.628 4.968 4.340 -0.001 0.000 0.268 214 L C 0.049 176.907 176.870 -0.020 0.000 0.974 214 L CA -0.034 54.795 54.840 -0.020 0.000 0.826 214 L CB 1.941 43.939 42.059 -0.101 0.000 1.291 214 L HN 0.508 nan 8.230 nan 0.000 0.406 215 G N 1.587 110.370 108.800 -0.028 0.000 2.343 215 G HA2 0.389 4.348 3.960 -0.001 0.000 0.254 215 G HA3 0.389 4.348 3.960 -0.001 0.000 0.254 215 G C 0.570 175.450 174.900 -0.034 0.000 1.277 215 G CA 0.417 45.505 45.100 -0.019 0.000 0.909 215 G HN 0.871 nan 8.290 nan 0.000 0.502 216 T N -1.729 112.812 114.554 -0.022 0.000 2.975 216 T HA 0.401 4.750 4.350 -0.001 0.000 0.257 216 T C 0.880 175.563 174.700 -0.027 0.000 1.003 216 T CA 0.561 62.644 62.100 -0.028 0.000 0.932 216 T CB 0.165 69.023 68.868 -0.017 0.000 1.087 216 T HN 1.096 nan 8.240 nan 0.000 0.512 217 S N -0.790 114.893 115.700 -0.028 0.000 2.588 217 S HA 0.702 5.171 4.470 -0.001 0.000 0.269 217 S C 0.500 175.071 174.600 -0.049 0.000 1.157 217 S CA -0.320 57.860 58.200 -0.035 0.000 0.824 217 S CB 1.133 64.316 63.200 -0.029 0.000 1.126 217 S HN 1.358 nan 8.310 nan 0.000 0.464 218 G N 1.569 110.329 108.800 -0.067 0.000 2.574 218 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.282 218 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.282 218 G C 0.744 175.555 174.900 -0.149 0.000 1.257 218 G CA 0.556 45.583 45.100 -0.122 0.000 0.956 218 G HN 1.050 nan 8.290 nan 0.000 0.560 219 M N -0.026 119.443 119.600 -0.218 0.000 2.149 219 M HA -0.094 4.385 4.480 -0.001 0.000 0.261 219 M C 2.579 178.824 176.300 -0.090 0.000 1.064 219 M CA 2.359 57.548 55.300 -0.185 0.000 1.102 219 M CB -0.394 32.080 32.600 -0.209 0.000 1.369 219 M HN 0.648 nan 8.290 nan 0.000 0.408 220 E N -0.134 120.036 120.200 -0.051 0.000 2.118 220 E HA -0.179 4.170 4.350 -0.001 0.000 0.195 220 E C 2.015 178.596 176.600 -0.031 0.000 0.992 220 E CA 1.918 58.307 56.400 -0.018 0.000 0.804 220 E CB -0.208 29.510 29.700 0.030 0.000 0.741 220 E HN 0.613 nan 8.360 nan 0.000 0.458 221 S N -0.381 115.294 115.700 -0.043 0.000 2.456 221 S HA 0.065 4.534 4.470 -0.001 0.000 0.224 221 S C 2.215 176.786 174.600 -0.048 0.000 1.035 221 S CA 0.476 58.649 58.200 -0.044 0.000 0.940 221 S CB 0.196 63.370 63.200 -0.044 0.000 0.799 221 S HN -0.032 nan 8.310 nan 0.000 0.508 222 S N 1.977 117.641 115.700 -0.059 0.000 2.383 222 S HA 0.231 4.700 4.470 -0.001 0.000 0.227 222 S C 1.220 175.792 174.600 -0.046 0.000 1.026 222 S CA 0.944 59.111 58.200 -0.056 0.000 0.981 222 S CB -0.388 62.766 63.200 -0.076 0.000 0.818 222 S HN 0.513 nan 8.310 nan 0.000 0.472 223 L N 1.623 122.817 121.223 -0.048 0.000 2.928 223 L HA 0.309 4.649 4.340 -0.001 0.000 0.246 223 L C 1.373 178.224 176.870 -0.031 0.000 1.239 223 L CA -0.253 54.566 54.840 -0.036 0.000 1.035 223 L CB -0.520 41.517 42.059 -0.036 0.000 1.360 223 L HN 0.161 nan 8.230 nan 0.000 0.529 224 N N 0.786 119.466 118.700 -0.033 0.000 2.025 224 N HA -0.203 4.537 4.740 -0.001 0.000 0.194 224 N C 1.933 177.429 175.510 -0.023 0.000 1.044 224 N CA 2.006 55.038 53.050 -0.030 0.000 0.851 224 N CB 0.152 38.618 38.487 -0.036 0.000 1.036 224 N HN 0.168 nan 8.380 nan 0.000 0.422 225 S N 0.058 115.746 115.700 -0.020 0.000 2.381 225 S HA -0.203 4.266 4.470 -0.001 0.000 0.230 225 S C 1.972 176.566 174.600 -0.010 0.000 1.052 225 S CA 1.558 59.750 58.200 -0.013 0.000 1.068 225 S CB -0.541 62.652 63.200 -0.011 0.000 0.918 225 S HN 0.355 nan 8.310 nan 0.000 0.448 226 I N 0.887 121.450 120.570 -0.012 0.000 2.202 226 I HA -0.154 4.015 4.170 -0.001 0.000 0.242 226 I C 2.004 178.114 176.117 -0.012 0.000 1.091 226 I CA 1.158 62.453 61.300 -0.009 0.000 1.368 226 I CB -0.311 37.685 38.000 -0.007 0.000 1.058 226 I HN 0.200 nan 8.210 nan 0.000 0.410 227 L N 0.106 121.317 121.223 -0.019 0.000 2.313 227 L HA -0.027 4.312 4.340 -0.001 0.000 0.214 227 L C 2.614 179.467 176.870 -0.028 0.000 1.119 227 L CA 0.743 55.566 54.840 -0.029 0.000 0.809 227 L CB -0.500 41.535 42.059 -0.039 0.000 0.933 227 L HN 0.203 nan 8.230 nan 0.000 0.449 228 A N -0.267 122.543 122.820 -0.018 0.000 1.935 228 A HA 0.339 4.658 4.320 -0.001 0.000 0.214 228 A C 1.573 179.156 177.584 -0.002 0.000 1.178 228 A CA 0.954 52.985 52.037 -0.010 0.000 0.640 228 A CB -0.524 18.473 19.000 -0.006 0.000 0.825 228 A HN 0.429 nan 8.150 nan 0.000 0.447 229 G N -1.709 107.090 108.800 -0.001 0.000 2.539 229 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.256 229 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.256 229 G C -0.071 174.836 174.900 0.012 0.000 1.233 229 G CA 0.088 45.192 45.100 0.006 0.000 0.936 229 G HN 1.066 nan 8.290 nan 0.000 0.571 230 T N 1.304 115.869 114.554 0.018 0.000 2.921 230 T HA 0.538 4.887 4.350 -0.001 0.000 0.297 230 T C -1.040 173.678 174.700 0.030 0.000 1.013 230 T CA -0.555 61.558 62.100 0.022 0.000 0.990 230 T CB 1.788 70.667 68.868 0.019 0.000 1.023 230 T HN 0.583 nan 8.240 nan 0.000 0.447 231 D N 1.935 122.357 120.400 0.036 0.000 2.350 231 D HA 0.415 5.055 4.640 -0.001 0.000 0.249 231 D C 0.686 177.009 176.300 0.038 0.000 1.119 231 D CA 0.186 54.213 54.000 0.044 0.000 0.886 231 D CB 1.549 42.380 40.800 0.052 0.000 1.195 231 D HN 0.636 nan 8.370 nan 0.000 0.437 232 G N 0.000 108.823 108.800 0.038 0.000 5.446 232 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 232 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 232 G CA 0.000 45.119 45.100 0.031 0.000 0.502 232 G HN 0.000 nan 8.290 nan 0.000 0.925