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 1nw2_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATMTLTDANF QQAIQGDKPV LVDFWAAWCG PCRMMAPVLE EFAEAHADKV DATA SEQUENCE TVAKLNVDEN PETTSQFGIM SIPTLILFKG GEPVKQLIGY QPKEQLEAQL DATA SEQUENCE ADVLQ 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.567 177.584 -0.028 0.000 1.274 1 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 1 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 2 T N -0.997 113.536 114.554 -0.036 0.000 2.845 2 T HA 0.609 4.960 4.350 0.001 0.000 0.288 2 T C 0.229 174.912 174.700 -0.030 0.000 0.980 2 T CA -0.347 61.733 62.100 -0.032 0.000 1.071 2 T CB 1.049 69.885 68.868 -0.054 0.000 0.941 2 T HN 0.483 nan 8.240 nan 0.000 0.487 3 M N 3.032 122.618 119.600 -0.023 0.000 2.217 3 M HA 0.243 4.724 4.480 0.001 0.000 0.354 3 M C -0.640 175.653 176.300 -0.010 0.000 1.225 3 M CA 0.026 55.313 55.300 -0.021 0.000 1.137 3 M CB 0.492 33.073 32.600 -0.031 0.000 1.576 3 M HN 0.736 nan 8.290 nan 0.000 0.461 4 T N 6.649 121.205 114.554 0.003 0.000 2.733 4 T HA 0.490 4.840 4.350 0.001 0.000 0.294 4 T C -0.196 174.522 174.700 0.031 0.000 0.956 4 T CA -0.543 61.577 62.100 0.032 0.000 0.987 4 T CB 0.312 69.208 68.868 0.045 0.000 0.920 4 T HN 0.561 nan 8.240 nan 0.000 0.470 5 L N 3.339 124.588 121.223 0.043 0.000 2.352 5 L HA 0.751 5.091 4.340 0.001 0.000 0.269 5 L C 0.874 177.786 176.870 0.069 0.000 1.034 5 L CA -0.895 53.979 54.840 0.056 0.000 0.806 5 L CB 1.659 43.770 42.059 0.087 0.000 1.244 5 L HN 0.698 nan 8.230 nan 0.000 0.447 6 T N -4.254 110.352 114.554 0.088 0.000 2.865 6 T HA 0.256 4.606 4.350 0.001 0.000 0.294 6 T C 0.257 175.009 174.700 0.087 0.000 1.119 6 T CA -0.750 61.386 62.100 0.060 0.000 1.007 6 T CB 1.875 70.768 68.868 0.043 0.000 1.225 6 T HN 0.425 nan 8.240 nan 0.000 0.515 7 D N 0.632 121.055 120.400 0.039 0.000 2.149 7 D HA -0.053 4.587 4.640 0.001 0.000 0.198 7 D C 2.229 178.579 176.300 0.084 0.000 0.990 7 D CA 1.793 55.816 54.000 0.038 0.000 0.839 7 D CB -0.518 40.288 40.800 0.010 0.000 0.948 7 D HN 0.744 nan 8.370 nan 0.000 0.460 8 A N 1.203 124.062 122.820 0.065 0.000 1.929 8 A HA -0.166 4.155 4.320 0.001 0.000 0.216 8 A C 1.634 179.259 177.584 0.068 0.000 1.176 8 A CA 1.654 53.727 52.037 0.059 0.000 0.628 8 A CB -0.359 18.664 19.000 0.037 0.000 0.816 8 A HN 0.364 nan 8.150 nan 0.000 0.444 9 N N -1.952 116.793 118.700 0.076 0.000 2.203 9 N HA 0.082 4.823 4.740 0.001 0.000 0.207 9 N C 0.843 176.380 175.510 0.045 0.000 1.130 9 N CA -0.063 53.015 53.050 0.046 0.000 0.861 9 N CB -0.597 37.901 38.487 0.018 0.000 1.005 9 N HN 0.269 nan 8.380 nan 0.000 0.507 10 F N 1.749 121.674 119.950 -0.041 0.000 2.046 10 F HA -0.146 4.382 4.527 0.001 0.000 0.297 10 F C 2.258 178.008 175.800 -0.084 0.000 1.123 10 F CA 1.828 59.785 58.000 -0.072 0.000 1.199 10 F CB -0.116 38.864 39.000 -0.033 0.000 0.972 10 F HN -0.004 nan 8.300 nan 0.000 0.474 11 Q N 0.081 119.922 119.800 0.068 0.000 2.112 11 Q HA -0.294 4.046 4.340 0.001 0.000 0.206 11 Q C 2.196 178.122 176.000 -0.123 0.000 0.987 11 Q CA 1.995 57.785 55.803 -0.022 0.000 0.858 11 Q CB -0.787 28.000 28.738 0.081 0.000 0.905 11 Q HN 0.539 nan 8.270 nan 0.000 0.420 12 Q N 0.062 119.808 119.800 -0.091 0.000 2.084 12 Q HA -0.079 4.262 4.340 0.001 0.000 0.202 12 Q C 1.920 177.830 176.000 -0.150 0.000 0.978 12 Q CA 1.812 57.561 55.803 -0.090 0.000 0.844 12 Q CB -0.393 28.311 28.738 -0.056 0.000 0.898 12 Q HN 0.383 nan 8.270 nan 0.000 0.426 13 A N 0.714 123.399 122.820 -0.225 0.000 1.908 13 A HA -0.167 4.153 4.320 0.001 0.000 0.218 13 A C 1.920 179.311 177.584 -0.321 0.000 1.181 13 A CA 1.711 53.585 52.037 -0.272 0.000 0.627 13 A CB -1.054 17.739 19.000 -0.344 0.000 0.818 13 A HN 0.641 nan 8.150 nan 0.000 0.445 14 I N -3.753 116.537 120.570 -0.467 0.000 3.564 14 I HA 0.039 4.209 4.170 0.001 0.000 0.294 14 I C 1.195 177.201 176.117 -0.184 0.000 1.289 14 I CA 0.591 61.645 61.300 -0.409 0.000 1.325 14 I CB -0.189 37.378 38.000 -0.721 0.000 1.039 14 I HN 0.254 nan 8.210 nan 0.000 0.474 15 Q N 2.120 121.836 119.800 -0.140 0.000 2.246 15 Q HA 0.288 4.628 4.340 0.001 0.000 0.202 15 Q C 1.052 177.022 176.000 -0.051 0.000 0.883 15 Q CA -0.183 55.581 55.803 -0.065 0.000 0.952 15 Q CB 0.882 29.591 28.738 -0.048 0.000 1.078 15 Q HN 0.675 nan 8.270 nan 0.000 0.493 16 G N 0.160 108.920 108.800 -0.068 0.000 2.616 16 G HA2 -0.016 3.945 3.960 0.001 0.000 0.268 16 G HA3 -0.016 3.945 3.960 0.001 0.000 0.268 16 G C 0.085 174.970 174.900 -0.025 0.000 1.213 16 G CA -0.387 44.684 45.100 -0.048 0.000 0.926 16 G HN 0.064 nan 8.290 nan 0.000 0.523 17 D N -0.658 119.731 120.400 -0.018 0.000 2.363 17 D HA 0.037 4.677 4.640 0.001 0.000 0.220 17 D C 0.690 176.988 176.300 -0.002 0.000 0.994 17 D CA 1.005 55.001 54.000 -0.007 0.000 0.890 17 D CB 0.398 41.194 40.800 -0.007 0.000 0.906 17 D HN 0.225 nan 8.370 nan 0.000 0.530 18 K N 0.815 121.212 120.400 -0.005 0.000 2.259 18 K HA 0.387 4.708 4.320 0.001 0.000 0.252 18 K C -2.585 174.023 176.600 0.013 0.000 0.936 18 K CA -1.910 54.379 56.287 0.004 0.000 0.810 18 K CB 2.283 34.783 32.500 0.001 0.000 1.143 18 K HN -0.241 nan 8.250 nan 0.000 0.427 19 P HA -0.027 nan 4.420 nan 0.000 0.267 19 P C -1.093 176.241 177.300 0.058 0.000 1.201 19 P CA -0.260 62.873 63.100 0.054 0.000 0.775 19 P CB 0.526 32.259 31.700 0.055 0.000 0.854 20 V N 3.284 123.253 119.914 0.092 0.000 2.487 20 V HA 0.289 4.410 4.120 0.001 0.000 0.298 20 V C -0.282 175.909 176.094 0.162 0.000 1.028 20 V CA -0.654 61.692 62.300 0.077 0.000 0.860 20 V CB 1.608 33.411 31.823 -0.033 0.000 0.991 20 V HN 0.326 nan 8.190 nan 0.000 0.427 21 L N 6.829 128.126 121.223 0.124 0.000 2.262 21 L HA 0.605 4.945 4.340 0.001 0.000 0.288 21 L C -0.404 176.540 176.870 0.123 0.000 1.035 21 L CA 0.180 55.099 54.840 0.132 0.000 0.820 21 L CB 1.347 43.467 42.059 0.103 0.000 1.204 21 L HN 0.468 nan 8.230 nan 0.000 0.424 22 V N 4.378 124.409 119.914 0.196 0.000 2.350 22 V HA 0.279 4.399 4.120 0.001 0.000 0.276 22 V C -0.359 175.814 176.094 0.131 0.000 1.028 22 V CA -0.647 61.729 62.300 0.126 0.000 0.860 22 V CB 1.336 33.256 31.823 0.160 0.000 0.990 22 V HN 0.700 nan 8.190 nan 0.000 0.453 23 D N 4.367 124.800 120.400 0.054 0.000 2.347 23 D HA 0.311 4.952 4.640 0.001 0.000 0.235 23 D C -0.691 175.706 176.300 0.161 0.000 1.149 23 D CA -0.176 53.903 54.000 0.131 0.000 0.850 23 D CB 0.386 41.223 40.800 0.062 0.000 1.061 23 D HN 0.275 nan 8.370 nan 0.000 0.487 24 F N 5.589 125.628 119.950 0.149 0.000 2.390 24 F HA 0.346 4.873 4.527 0.000 0.000 0.361 24 F C 0.211 176.061 175.800 0.082 0.000 1.124 24 F CA -0.608 57.442 58.000 0.085 0.000 1.149 24 F CB 0.296 39.312 39.000 0.026 0.000 1.160 24 F HN 0.311 nan 8.300 nan 0.000 0.501 25 W N 2.141 123.424 121.300 -0.027 0.000 3.055 25 W HA 0.924 5.584 4.660 0.000 0.000 0.340 25 W C -1.720 174.632 176.519 -0.279 0.000 1.180 25 W CA -1.944 55.308 57.345 -0.155 0.000 1.077 25 W CB 1.278 30.650 29.460 -0.146 0.000 1.479 25 W HN 0.592 nan 8.180 nan 0.000 0.593 26 A N -0.544 121.959 122.820 -0.528 0.000 2.606 26 A HA 0.650 4.970 4.320 0.001 0.000 0.293 26 A C 0.253 177.589 177.584 -0.412 0.000 1.082 26 A CA -0.103 51.362 52.037 -0.953 0.000 0.685 26 A CB 1.012 18.965 19.000 -1.745 0.000 1.284 26 A HN 1.333 nan 8.150 nan 0.000 0.408 27 A N 0.426 123.092 122.820 -0.256 0.000 2.015 27 A HA 0.010 4.330 4.320 0.001 0.000 0.219 27 A C 1.550 179.188 177.584 0.090 0.000 1.163 27 A CA 1.720 53.813 52.037 0.093 0.000 0.646 27 A CB -0.716 18.377 19.000 0.154 0.000 0.806 27 A HN 1.346 nan 8.150 nan 0.000 0.448 28 W N -1.701 119.655 121.300 0.092 0.000 2.937 28 W HA 0.170 4.830 4.660 0.000 0.000 0.245 28 W C 0.656 177.227 176.519 0.085 0.000 1.306 28 W CA -0.066 57.322 57.345 0.071 0.000 1.470 28 W CB -1.380 28.103 29.460 0.039 0.000 1.132 28 W HN 0.340 nan 8.180 nan 0.000 0.675 29 C N 3.929 123.212 119.300 -0.028 0.000 2.252 29 C HA 0.559 5.020 4.460 0.001 0.000 0.342 29 C C 2.185 177.230 174.990 0.092 0.000 1.110 29 C CA 0.350 59.380 59.018 0.019 0.000 1.581 29 C CB -0.554 27.034 27.740 -0.253 0.000 2.087 29 C HN 0.457 nan 8.230 nan 0.000 0.500 30 G N 6.511 115.396 108.800 0.141 0.000 2.491 30 G HA2 -0.153 3.807 3.960 0.001 0.000 0.218 30 G HA3 -0.153 3.807 3.960 0.001 0.000 0.218 30 G C -0.578 174.391 174.900 0.115 0.000 1.180 30 G CA 1.186 46.356 45.100 0.116 0.000 0.774 30 G HN 0.629 nan 8.290 nan 0.000 0.562 31 P HA -0.019 nan 4.420 nan 0.000 0.218 31 P C 1.832 179.258 177.300 0.210 0.000 1.148 31 P CA 0.857 64.089 63.100 0.220 0.000 0.822 31 P CB -0.109 31.734 31.700 0.239 0.000 0.784 32 C N -0.842 118.523 119.300 0.110 0.000 2.429 32 C HA -0.110 4.350 4.460 0.001 0.000 0.277 32 C C 2.621 177.611 174.990 0.000 0.000 1.262 32 C CA 0.739 59.784 59.018 0.046 0.000 1.733 32 C CB -1.484 26.308 27.740 0.086 0.000 2.010 32 C HN 0.278 nan 8.230 nan 0.000 0.483 33 R N 0.472 120.991 120.500 0.032 0.000 2.080 33 R HA -0.182 4.158 4.340 0.001 0.000 0.236 33 R C 2.301 178.614 176.300 0.023 0.000 1.137 33 R CA 1.697 57.798 56.100 0.002 0.000 0.943 33 R CB -0.554 29.766 30.300 0.032 0.000 0.846 33 R HN 0.511 nan 8.270 nan 0.000 0.431 34 M N 0.508 120.168 119.600 0.101 0.000 2.202 34 M HA -0.183 4.297 4.480 0.001 0.000 0.262 34 M C 2.308 178.717 176.300 0.182 0.000 1.063 34 M CA 1.559 56.957 55.300 0.164 0.000 1.097 34 M CB 0.046 32.786 32.600 0.233 0.000 1.382 34 M HN 0.232 nan 8.290 nan 0.000 0.413 35 M N -0.596 119.055 119.600 0.085 0.000 2.388 35 M HA 0.005 4.485 4.480 0.001 0.000 0.265 35 M C 1.967 178.177 176.300 -0.149 0.000 1.088 35 M CA 1.344 56.535 55.300 -0.182 0.000 1.134 35 M CB -0.162 32.175 32.600 -0.439 0.000 1.384 35 M HN 0.289 nan 8.290 nan 0.000 0.447 36 A N 2.057 124.798 122.820 -0.131 0.000 1.884 36 A HA -0.161 4.159 4.320 0.001 0.000 0.219 36 A C -0.251 177.271 177.584 -0.103 0.000 1.197 36 A CA 2.075 54.014 52.037 -0.163 0.000 0.637 36 A CB -2.349 16.528 19.000 -0.205 0.000 0.827 36 A HN 0.497 nan 8.150 nan 0.000 0.450 37 P HA -0.118 nan 4.420 nan 0.000 0.215 37 P C 1.636 178.931 177.300 -0.009 0.000 1.153 37 P CA 1.752 64.834 63.100 -0.030 0.000 0.853 37 P CB -0.345 31.350 31.700 -0.008 0.000 0.788 38 V N -0.084 119.826 119.914 -0.007 0.000 2.343 38 V HA -0.211 3.910 4.120 0.001 0.000 0.247 38 V C 2.727 178.840 176.094 0.030 0.000 1.051 38 V CA 1.516 63.824 62.300 0.013 0.000 1.036 38 V CB -1.317 30.498 31.823 -0.014 0.000 0.654 38 V HN 0.011 nan 8.190 nan 0.000 0.451 39 L N -0.126 121.080 121.223 -0.027 0.000 2.056 39 L HA -0.081 4.260 4.340 0.001 0.000 0.207 39 L C 2.550 179.466 176.870 0.077 0.000 1.078 39 L CA 1.784 56.632 54.840 0.012 0.000 0.749 39 L CB -0.745 41.269 42.059 -0.075 0.000 0.901 39 L HN 0.263 nan 8.230 nan 0.000 0.433 40 E N 0.022 120.227 120.200 0.009 0.000 2.058 40 E HA -0.252 4.098 4.350 0.001 0.000 0.194 40 E C 2.066 178.681 176.600 0.025 0.000 0.997 40 E CA 1.638 58.038 56.400 0.000 0.000 0.801 40 E CB -0.196 29.483 29.700 -0.034 0.000 0.746 40 E HN 0.641 nan 8.360 nan 0.000 0.450 41 E N -0.213 120.010 120.200 0.039 0.000 2.106 41 E HA -0.142 4.209 4.350 0.001 0.000 0.192 41 E C 1.926 178.558 176.600 0.054 0.000 0.984 41 E CA 0.525 56.943 56.400 0.030 0.000 0.806 41 E CB -0.256 29.467 29.700 0.037 0.000 0.750 41 E HN 0.158 nan 8.360 nan 0.000 0.458 42 F N 1.695 121.647 119.950 0.003 0.000 2.171 42 F HA -0.142 4.386 4.527 0.000 0.000 0.300 42 F C 2.223 178.069 175.800 0.077 0.000 1.090 42 F CA 1.296 59.337 58.000 0.067 0.000 1.293 42 F CB -0.203 38.833 39.000 0.060 0.000 1.013 42 F HN -0.061 nan 8.300 nan 0.000 0.486 43 A N 0.197 123.082 122.820 0.108 0.000 1.902 43 A HA -0.201 4.119 4.320 0.001 0.000 0.217 43 A C 2.108 179.638 177.584 -0.090 0.000 1.181 43 A CA 1.860 53.909 52.037 0.020 0.000 0.623 43 A CB -0.885 18.146 19.000 0.052 0.000 0.818 43 A HN 0.548 nan 8.150 nan 0.000 0.443 44 E N -0.304 119.841 120.200 -0.091 0.000 2.110 44 E HA -0.110 4.240 4.350 0.001 0.000 0.193 44 E C 2.081 178.561 176.600 -0.201 0.000 0.988 44 E CA 1.000 57.330 56.400 -0.116 0.000 0.804 44 E CB -0.250 29.398 29.700 -0.086 0.000 0.745 44 E HN 0.622 nan 8.360 nan 0.000 0.458 45 A N 0.472 123.097 122.820 -0.325 0.000 2.169 45 A HA -0.067 4.254 4.320 0.001 0.000 0.212 45 A C 1.061 178.148 177.584 -0.828 0.000 1.153 45 A CA 0.687 52.394 52.037 -0.550 0.000 0.756 45 A CB 0.018 18.633 19.000 -0.642 0.000 0.813 45 A HN 0.226 nan 8.150 nan 0.000 0.471 46 H N -1.930 116.941 119.070 -0.332 0.000 2.885 46 H HA 0.373 4.930 4.556 0.001 0.000 0.254 46 H C 1.637 176.854 175.328 -0.186 0.000 1.185 46 H CA 0.359 56.224 56.048 -0.304 0.000 1.029 46 H CB 0.012 29.458 29.762 -0.526 0.000 1.743 46 H HN 0.449 nan 8.280 nan 0.000 0.632 47 A N 1.302 124.074 122.820 -0.080 0.000 2.131 47 A HA -0.176 4.144 4.320 0.001 0.000 0.220 47 A C 2.049 179.617 177.584 -0.026 0.000 1.158 47 A CA 1.684 53.696 52.037 -0.043 0.000 0.665 47 A CB -0.179 18.790 19.000 -0.052 0.000 0.795 47 A HN 0.466 nan 8.150 nan 0.000 0.460 48 D N -1.193 119.190 120.400 -0.028 0.000 2.317 48 D HA -0.082 4.558 4.640 0.001 0.000 0.211 48 D C 1.330 177.631 176.300 0.002 0.000 0.966 48 D CA 0.788 54.779 54.000 -0.015 0.000 0.876 48 D CB -0.060 40.728 40.800 -0.021 0.000 0.927 48 D HN 0.313 nan 8.370 nan 0.000 0.519 49 K N -0.041 120.369 120.400 0.017 0.000 2.387 49 K HA 0.220 4.541 4.320 0.001 0.000 0.197 49 K C 0.368 176.982 176.600 0.023 0.000 1.127 49 K CA 0.024 56.323 56.287 0.020 0.000 0.950 49 K CB 1.924 34.438 32.500 0.023 0.000 1.017 49 K HN 0.089 nan 8.250 nan 0.000 0.519 50 V N 1.052 120.985 119.914 0.032 0.000 3.087 50 V HA 0.371 4.492 4.120 0.001 0.000 0.306 50 V C -1.560 174.562 176.094 0.047 0.000 1.187 50 V CA -0.515 61.815 62.300 0.051 0.000 0.999 50 V CB 2.383 34.264 31.823 0.097 0.000 1.049 50 V HN 0.109 nan 8.190 nan 0.000 0.431 51 T N 4.581 119.160 114.554 0.042 0.000 2.767 51 T HA 0.555 4.905 4.350 0.001 0.000 0.284 51 T C -0.571 174.158 174.700 0.049 0.000 0.973 51 T CA -0.189 61.926 62.100 0.025 0.000 0.996 51 T CB 1.246 70.109 68.868 -0.008 0.000 0.927 51 T HN 0.542 nan 8.240 nan 0.000 0.456 52 V N 3.390 123.339 119.914 0.058 0.000 2.370 52 V HA 0.729 4.850 4.120 0.001 0.000 0.279 52 V C 0.341 176.448 176.094 0.022 0.000 1.029 52 V CA -0.604 61.740 62.300 0.072 0.000 0.870 52 V CB 0.872 32.770 31.823 0.124 0.000 0.984 52 V HN 1.069 nan 8.190 nan 0.000 0.451 53 A N 5.763 128.589 122.820 0.010 0.000 2.350 53 A HA 0.930 5.251 4.320 0.001 0.000 0.318 53 A C -0.535 177.045 177.584 -0.005 0.000 1.132 53 A CA -0.879 51.150 52.037 -0.013 0.000 0.811 53 A CB 1.608 20.582 19.000 -0.042 0.000 1.313 53 A HN 0.738 nan 8.150 nan 0.000 0.454 54 K N -0.114 120.295 120.400 0.015 0.000 2.427 54 K HA 0.603 4.924 4.320 0.001 0.000 0.252 54 K C -1.982 174.716 176.600 0.164 0.000 0.931 54 K CA -0.537 55.809 56.287 0.098 0.000 0.793 54 K CB 2.463 34.977 32.500 0.023 0.000 1.211 54 K HN 0.460 nan 8.250 nan 0.000 0.426 55 L N 2.621 123.919 121.223 0.124 0.000 2.372 55 L HA 0.365 4.705 4.340 0.001 0.000 0.274 55 L C -1.009 175.701 176.870 -0.268 0.000 0.988 55 L CA -0.494 54.293 54.840 -0.088 0.000 0.833 55 L CB 1.450 43.257 42.059 -0.420 0.000 1.236 55 L HN 0.506 nan 8.230 nan 0.000 0.410 56 N N 3.657 122.158 118.700 -0.331 0.000 2.402 56 N HA 0.030 4.771 4.740 0.001 0.000 0.259 56 N C 1.239 176.453 175.510 -0.492 0.000 1.167 56 N CA 0.322 52.873 53.050 -0.833 0.000 0.949 56 N CB 1.169 39.335 38.487 -0.535 0.000 1.212 56 N HN 0.629 nan 8.380 nan 0.000 0.493 57 V N 1.049 120.682 119.914 -0.468 0.000 2.469 57 V HA -0.179 3.941 4.120 0.001 0.000 0.251 57 V C 1.364 177.400 176.094 -0.097 0.000 1.064 57 V CA 1.577 63.780 62.300 -0.162 0.000 1.066 57 V CB -0.358 31.444 31.823 -0.035 0.000 0.667 57 V HN 0.360 nan 8.190 nan 0.000 0.461 58 D N 0.640 120.951 120.400 -0.149 0.000 2.182 58 D HA -0.114 4.527 4.640 0.001 0.000 0.201 58 D C 2.116 178.392 176.300 -0.041 0.000 0.986 58 D CA 1.681 55.667 54.000 -0.024 0.000 0.847 58 D CB -0.116 40.672 40.800 -0.021 0.000 0.942 58 D HN 0.615 nan 8.370 nan 0.000 0.467 59 E N -0.240 119.904 120.200 -0.093 0.000 2.481 59 E HA 0.112 4.463 4.350 0.001 0.000 0.198 59 E C -0.025 176.550 176.600 -0.042 0.000 1.027 59 E CA 0.074 56.442 56.400 -0.054 0.000 0.900 59 E CB 0.359 30.026 29.700 -0.054 0.000 0.993 59 E HN 0.251 nan 8.360 nan 0.000 0.482 60 N N 1.903 120.571 118.700 -0.053 0.000 2.765 60 N HA 0.114 4.854 4.740 0.001 0.000 0.277 60 N C -2.081 173.420 175.510 -0.014 0.000 1.750 60 N CA -0.963 52.066 53.050 -0.036 0.000 0.827 60 N CB 1.773 40.225 38.487 -0.058 0.000 1.200 60 N HN -0.026 nan 8.380 nan 0.000 0.494 61 P HA -0.142 nan 4.420 nan 0.000 0.218 61 P C 0.864 178.169 177.300 0.009 0.000 1.149 61 P CA 1.263 64.370 63.100 0.012 0.000 0.817 61 P CB 0.692 32.397 31.700 0.008 0.000 0.785 62 E N -0.248 119.949 120.200 -0.004 0.000 2.051 62 E HA -0.108 4.242 4.350 0.001 0.000 0.192 62 E C 2.091 178.679 176.600 -0.019 0.000 0.991 62 E CA 1.686 58.078 56.400 -0.013 0.000 0.799 62 E CB -0.744 28.948 29.700 -0.013 0.000 0.748 62 E HN 0.269 nan 8.360 nan 0.000 0.449 63 T N 0.520 115.053 114.554 -0.036 0.000 2.857 63 T HA -0.087 4.264 4.350 0.001 0.000 0.266 63 T C 2.027 176.829 174.700 0.169 0.000 1.048 63 T CA 1.471 63.536 62.100 -0.058 0.000 1.139 63 T CB -0.291 68.357 68.868 -0.367 0.000 0.874 63 T HN 0.154 nan 8.240 nan 0.000 0.455 64 T N 1.448 116.102 114.554 0.168 0.000 2.746 64 T HA -0.100 4.251 4.350 0.001 0.000 0.267 64 T C 2.320 177.070 174.700 0.083 0.000 1.039 64 T CA 1.450 63.677 62.100 0.212 0.000 1.142 64 T CB -0.429 68.541 68.868 0.170 0.000 0.866 64 T HN 0.359 nan 8.240 nan 0.000 0.444 65 S N 0.661 116.384 115.700 0.039 0.000 2.355 65 S HA -0.156 4.314 4.470 0.001 0.000 0.222 65 S C 2.197 176.770 174.600 -0.045 0.000 1.031 65 S CA 1.318 59.515 58.200 -0.005 0.000 0.993 65 S CB -0.379 62.813 63.200 -0.013 0.000 0.859 65 S HN 0.488 nan 8.310 nan 0.000 0.453 66 Q N -0.752 119.001 119.800 -0.080 0.000 2.133 66 Q HA -0.145 4.196 4.340 0.001 0.000 0.208 66 Q C 1.085 176.850 176.000 -0.392 0.000 0.991 66 Q CA 1.951 57.608 55.803 -0.245 0.000 0.867 66 Q CB -0.245 28.290 28.738 -0.339 0.000 0.911 66 Q HN 0.654 nan 8.270 nan 0.000 0.417 67 F N -0.911 119.024 119.950 -0.025 0.000 2.664 67 F HA 0.249 4.776 4.527 0.001 0.000 0.301 67 F C 1.213 176.940 175.800 -0.121 0.000 1.126 67 F CA 0.295 58.266 58.000 -0.049 0.000 1.373 67 F CB 0.555 39.532 39.000 -0.039 0.000 1.042 67 F HN 0.083 nan 8.300 nan 0.000 0.535 68 G N 1.462 110.252 108.800 -0.016 0.000 2.305 68 G HA2 -0.293 3.667 3.960 0.001 0.000 0.287 68 G HA3 -0.293 3.667 3.960 0.001 0.000 0.287 68 G C 0.306 175.172 174.900 -0.058 0.000 1.036 68 G CA -0.331 44.748 45.100 -0.035 0.000 0.887 68 G HN 0.178 nan 8.290 nan 0.000 0.505 69 I N -0.053 120.458 120.570 -0.099 0.000 2.775 69 I HA 0.050 4.220 4.170 0.001 0.000 0.290 69 I C 1.555 177.645 176.117 -0.045 0.000 1.203 69 I CA 0.513 61.732 61.300 -0.134 0.000 1.433 69 I CB 0.622 38.512 38.000 -0.182 0.000 1.354 69 I HN 0.127 nan 8.210 nan 0.000 0.579 70 M N 3.521 123.104 119.600 -0.030 0.000 2.564 70 M HA 0.074 4.555 4.480 0.001 0.000 0.254 70 M C 0.492 176.816 176.300 0.040 0.000 1.299 70 M CA 0.546 55.849 55.300 0.006 0.000 1.143 70 M CB -0.026 32.573 32.600 -0.002 0.000 1.427 70 M HN 0.705 nan 8.290 nan 0.000 0.538 71 S N 0.106 115.830 115.700 0.041 0.000 2.595 71 S HA 0.790 5.260 4.470 0.001 0.000 0.281 71 S C -0.791 173.862 174.600 0.089 0.000 1.117 71 S CA -0.827 57.424 58.200 0.084 0.000 0.873 71 S CB 2.543 65.784 63.200 0.069 0.000 1.108 71 S HN 0.048 nan 8.310 nan 0.000 0.477 72 I N 2.199 122.847 120.570 0.130 0.000 2.406 72 I HA 0.547 4.718 4.170 0.001 0.000 0.290 72 I C -2.456 173.707 176.117 0.077 0.000 0.999 72 I CA -2.464 58.879 61.300 0.072 0.000 1.124 72 I CB 1.218 39.191 38.000 -0.045 0.000 1.289 72 I HN 0.538 nan 8.210 nan 0.000 0.441 73 P HA 0.438 nan 4.420 nan 0.000 0.274 73 P C -0.830 176.513 177.300 0.072 0.000 1.237 73 P CA -0.186 62.959 63.100 0.075 0.000 0.793 73 P CB 0.683 32.410 31.700 0.046 0.000 0.977 74 T N 1.490 116.107 114.554 0.105 0.000 3.295 74 T HA 0.456 4.806 4.350 0.001 0.000 0.331 74 T C -1.209 173.601 174.700 0.184 0.000 1.142 74 T CA -0.364 61.775 62.100 0.066 0.000 1.078 74 T CB 0.407 69.247 68.868 -0.047 0.000 1.150 74 T HN 0.027 nan 8.240 nan 0.000 0.465 75 L N 3.713 125.002 121.223 0.110 0.000 2.341 75 L HA 0.695 5.035 4.340 0.001 0.000 0.278 75 L C -0.520 176.404 176.870 0.090 0.000 1.005 75 L CA -0.508 54.424 54.840 0.153 0.000 0.818 75 L CB 1.607 43.690 42.059 0.040 0.000 1.259 75 L HN 0.593 nan 8.230 nan 0.000 0.418 76 I N 3.636 124.306 120.570 0.166 0.000 2.436 76 I HA 0.347 4.517 4.170 0.001 0.000 0.289 76 I C -0.913 175.168 176.117 -0.060 0.000 1.010 76 I CA -0.827 60.450 61.300 -0.039 0.000 1.098 76 I CB 2.135 40.040 38.000 -0.158 0.000 1.266 76 I HN 0.365 nan 8.210 nan 0.000 0.434 77 L N 7.361 128.490 121.223 -0.156 0.000 2.265 77 L HA 0.496 4.837 4.340 0.001 0.000 0.288 77 L C -1.242 175.519 176.870 -0.182 0.000 1.058 77 L CA 0.377 55.178 54.840 -0.065 0.000 0.809 77 L CB 0.267 42.300 42.059 -0.043 0.000 1.179 77 L HN 0.231 nan 8.230 nan 0.000 0.429 78 F N 4.787 124.733 119.950 -0.006 0.000 2.421 78 F HA 0.575 5.102 4.527 0.000 0.000 0.337 78 F C 0.264 176.061 175.800 -0.005 0.000 1.105 78 F CA -0.442 57.553 58.000 -0.007 0.000 1.049 78 F CB 1.421 40.396 39.000 -0.042 0.000 1.139 78 F HN 0.371 nan 8.300 nan 0.000 0.479 79 K N 0.875 121.375 120.400 0.167 0.000 2.482 79 K HA 0.505 4.825 4.320 0.001 0.000 0.251 79 K C 0.376 177.039 176.600 0.106 0.000 0.936 79 K CA -0.343 56.004 56.287 0.101 0.000 0.791 79 K CB 1.848 34.380 32.500 0.055 0.000 1.213 79 K HN 0.791 nan 8.250 nan 0.000 0.428 80 G N 2.211 111.059 108.800 0.079 0.000 2.258 80 G HA2 -0.275 3.685 3.960 0.001 0.000 0.274 80 G HA3 -0.275 3.685 3.960 0.001 0.000 0.274 80 G C 0.717 175.675 174.900 0.096 0.000 1.021 80 G CA 0.812 45.953 45.100 0.070 0.000 0.798 80 G HN 1.388 nan 8.290 nan 0.000 0.507 81 G N -1.937 106.938 108.800 0.125 0.000 2.148 81 G HA2 -0.163 3.797 3.960 0.001 0.000 0.254 81 G HA3 -0.163 3.797 3.960 0.001 0.000 0.254 81 G C -0.046 175.038 174.900 0.306 0.000 0.981 81 G CA 0.982 46.172 45.100 0.149 0.000 0.670 81 G HN 1.080 nan 8.290 nan 0.000 0.528 82 E N 0.154 120.556 120.200 0.335 0.000 2.317 82 E HA 0.433 4.783 4.350 0.001 0.000 0.270 82 E C -2.821 173.890 176.600 0.185 0.000 0.885 82 E CA -2.005 54.597 56.400 0.337 0.000 0.760 82 E CB 2.593 32.400 29.700 0.179 0.000 1.227 82 E HN 0.120 nan 8.360 nan 0.000 0.434 83 P HA 0.036 nan 4.420 nan 0.000 0.276 83 P C 0.722 177.904 177.300 -0.197 0.000 1.253 83 P CA -0.012 62.797 63.100 -0.483 0.000 0.766 83 P CB 0.705 32.200 31.700 -0.342 0.000 0.845 84 V N 0.605 120.399 119.914 -0.200 0.000 3.645 84 V HA 0.397 4.517 4.120 0.001 0.000 0.275 84 V C 0.484 176.521 176.094 -0.096 0.000 1.356 84 V CA 0.557 62.800 62.300 -0.095 0.000 1.051 84 V CB -0.349 31.446 31.823 -0.047 0.000 0.828 84 V HN 0.304 nan 8.190 nan 0.000 0.441 85 K N 0.938 121.254 120.400 -0.141 0.000 2.542 85 K HA 0.508 4.829 4.320 0.001 0.000 0.259 85 K C -1.686 174.839 176.600 -0.125 0.000 0.932 85 K CA -0.321 55.903 56.287 -0.105 0.000 0.820 85 K CB 2.972 35.426 32.500 -0.077 0.000 1.345 85 K HN 0.322 nan 8.250 nan 0.000 0.432 86 Q N 4.348 124.093 119.800 -0.091 0.000 2.337 86 Q HA 0.355 4.696 4.340 0.001 0.000 0.264 86 Q C -1.427 174.538 176.000 -0.058 0.000 1.007 86 Q CA -0.558 55.194 55.803 -0.085 0.000 0.727 86 Q CB 0.993 29.678 28.738 -0.088 0.000 1.256 86 Q HN 0.517 nan 8.270 nan 0.000 0.467 87 L N 4.791 125.984 121.223 -0.049 0.000 2.265 87 L HA 0.443 4.783 4.340 0.001 0.000 0.288 87 L C -0.193 176.663 176.870 -0.024 0.000 1.058 87 L CA -0.744 54.072 54.840 -0.040 0.000 0.809 87 L CB 0.711 42.737 42.059 -0.056 0.000 1.179 87 L HN 0.534 nan 8.230 nan 0.000 0.429 88 I N 3.072 123.633 120.570 -0.015 0.000 2.331 88 I HA 0.534 4.705 4.170 0.001 0.000 0.292 88 I C 0.878 177.008 176.117 0.021 0.000 0.998 88 I CA 0.237 61.538 61.300 0.001 0.000 1.267 88 I CB 0.688 38.688 38.000 0.001 0.000 1.386 88 I HN 0.846 nan 8.210 nan 0.000 0.476 89 G N 5.964 114.787 108.800 0.038 0.000 2.741 89 G HA2 -0.294 3.667 3.960 0.001 0.000 0.222 89 G HA3 -0.294 3.667 3.960 0.001 0.000 0.222 89 G C -0.553 174.394 174.900 0.078 0.000 1.364 89 G CA -0.632 44.512 45.100 0.073 0.000 0.866 89 G HN 0.621 nan 8.290 nan 0.000 0.555 90 Y N 1.490 121.795 120.300 0.008 0.000 2.810 90 Y HA 0.339 4.889 4.550 0.001 0.000 0.332 90 Y C 0.797 176.687 175.900 -0.018 0.000 1.243 90 Y CA 0.983 59.082 58.100 -0.002 0.000 1.537 90 Y CB 0.549 39.010 38.460 0.002 0.000 1.265 90 Y HN 0.454 nan 8.280 nan 0.000 0.572 91 Q N 8.197 127.779 119.800 -0.363 0.000 2.363 91 Q HA 0.342 4.682 4.340 0.001 0.000 0.265 91 Q C -2.497 173.396 176.000 -0.180 0.000 1.032 91 Q CA -2.152 53.544 55.803 -0.179 0.000 0.746 91 Q CB 1.476 30.081 28.738 -0.221 0.000 1.237 91 Q HN 0.515 nan 8.270 nan 0.000 0.475 92 P HA 0.069 nan 4.420 nan 0.000 0.272 92 P C 0.799 178.108 177.300 0.014 0.000 1.230 92 P CA -0.319 62.867 63.100 0.144 0.000 0.788 92 P CB 1.196 32.990 31.700 0.156 0.000 0.949 93 K N 1.359 121.783 120.400 0.040 0.000 2.074 93 K HA -0.262 4.058 4.320 0.001 0.000 0.209 93 K C 1.345 177.969 176.600 0.041 0.000 1.048 93 K CA 1.925 58.238 56.287 0.043 0.000 0.926 93 K CB -0.210 32.352 32.500 0.104 0.000 0.713 93 K HN 0.298 nan 8.250 nan 0.000 0.444 94 E N 0.332 120.561 120.200 0.048 0.000 2.160 94 E HA -0.193 4.157 4.350 0.001 0.000 0.195 94 E C 2.159 178.767 176.600 0.013 0.000 0.991 94 E CA 1.261 57.686 56.400 0.042 0.000 0.810 94 E CB 0.024 29.748 29.700 0.040 0.000 0.742 94 E HN 0.335 nan 8.360 nan 0.000 0.466 95 Q N -0.262 119.531 119.800 -0.013 0.000 2.137 95 Q HA 0.040 4.381 4.340 0.001 0.000 0.198 95 Q C 2.370 178.310 176.000 -0.100 0.000 0.960 95 Q CA 0.710 56.490 55.803 -0.040 0.000 0.847 95 Q CB -0.166 28.553 28.738 -0.031 0.000 0.915 95 Q HN 0.356 nan 8.270 nan 0.000 0.448 96 L N 0.987 122.097 121.223 -0.188 0.000 2.046 96 L HA -0.197 4.143 4.340 0.001 0.000 0.208 96 L C 2.324 179.066 176.870 -0.213 0.000 1.077 96 L CA 1.095 55.694 54.840 -0.403 0.000 0.747 96 L CB -0.410 41.115 42.059 -0.889 0.000 0.896 96 L HN 0.168 nan 8.230 nan 0.000 0.432 97 E N 0.346 120.539 120.200 -0.011 0.000 2.038 97 E HA -0.225 4.125 4.350 0.001 0.000 0.195 97 E C 2.298 178.917 176.600 0.032 0.000 1.000 97 E CA 1.567 58.034 56.400 0.111 0.000 0.803 97 E CB -0.293 29.488 29.700 0.134 0.000 0.750 97 E HN 0.485 nan 8.360 nan 0.000 0.448 98 A N 1.430 124.253 122.820 0.006 0.000 1.930 98 A HA -0.173 4.147 4.320 0.001 0.000 0.217 98 A C 2.125 179.699 177.584 -0.016 0.000 1.175 98 A CA 1.178 53.214 52.037 -0.002 0.000 0.627 98 A CB -0.254 18.745 19.000 -0.002 0.000 0.815 98 A HN 0.090 nan 8.150 nan 0.000 0.443 99 Q N -0.338 119.439 119.800 -0.038 0.000 2.172 99 Q HA 0.059 4.400 4.340 0.001 0.000 0.200 99 Q C 1.340 177.318 176.000 -0.037 0.000 0.964 99 Q CA 0.911 56.687 55.803 -0.045 0.000 0.855 99 Q CB -0.211 28.485 28.738 -0.069 0.000 0.918 99 Q HN 0.700 nan 8.270 nan 0.000 0.444 100 L N -0.136 121.067 121.223 -0.032 0.000 2.872 100 L HA 0.335 4.676 4.340 0.001 0.000 0.245 100 L C 1.657 178.526 176.870 -0.001 0.000 1.211 100 L CA -0.132 54.705 54.840 -0.005 0.000 1.013 100 L CB -0.285 41.796 42.059 0.037 0.000 1.326 100 L HN -0.045 nan 8.230 nan 0.000 0.525 101 A N 0.711 123.527 122.820 -0.006 0.000 1.940 101 A HA -0.279 4.042 4.320 0.001 0.000 0.219 101 A C 1.957 179.537 177.584 -0.007 0.000 1.176 101 A CA 2.296 54.329 52.037 -0.006 0.000 0.631 101 A CB -0.318 18.681 19.000 -0.000 0.000 0.814 101 A HN 0.487 nan 8.150 nan 0.000 0.446 102 D N -0.254 120.144 120.400 -0.005 0.000 2.084 102 D HA -0.140 4.500 4.640 0.001 0.000 0.196 102 D C 1.909 178.209 176.300 -0.000 0.000 0.985 102 D CA 2.227 56.226 54.000 -0.002 0.000 0.826 102 D CB -0.193 40.606 40.800 -0.002 0.000 0.978 102 D HN 0.386 nan 8.370 nan 0.000 0.456 103 V N -0.856 119.059 119.914 0.001 0.000 2.759 103 V HA 0.041 4.161 4.120 0.001 0.000 0.256 103 V C 1.205 177.296 176.094 -0.004 0.000 1.080 103 V CA 0.842 63.145 62.300 0.006 0.000 1.101 103 V CB -0.823 31.011 31.823 0.019 0.000 0.698 103 V HN 0.154 nan 8.190 nan 0.000 0.477 104 L N 1.397 122.607 121.223 -0.022 0.000 2.701 104 L HA 0.535 4.876 4.340 0.001 0.000 0.237 104 L C 0.081 176.942 176.870 -0.015 0.000 1.204 104 L CA 0.300 55.114 54.840 -0.044 0.000 1.109 104 L CB 0.222 42.197 42.059 -0.140 0.000 1.409 104 L HN 0.418 nan 8.230 nan 0.000 0.428 105 Q N 0.000 119.799 119.800 -0.001 0.000 2.315 105 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 105 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 105 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 105 Q HN 0.000 nan 8.270 nan 0.000 0.481