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 1fm0_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIKVLFFAQV RELVGTDATE VAADFPTVEA LRQHMAAQSD RWALALEDGK DATA SEQUENCE LLAAVNQTLV SFDHPLTDGD EVAFFPPVTG G 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.326 176.300 0.044 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.629 32.600 0.049 0.000 1.302 2 I N 1.626 122.235 120.570 0.065 0.000 2.336 2 I HA 0.351 4.524 4.170 0.004 0.000 0.292 2 I C -0.061 176.084 176.117 0.047 0.000 0.991 2 I CA -0.686 60.648 61.300 0.057 0.000 1.227 2 I CB 1.640 39.689 38.000 0.082 0.000 1.366 2 I HN 0.494 nan 8.210 nan 0.000 0.466 3 K N 5.995 126.400 120.400 0.008 0.000 2.227 3 K HA 0.490 4.812 4.320 0.004 0.000 0.280 3 K C -1.251 175.303 176.600 -0.078 0.000 1.041 3 K CA -0.299 55.978 56.287 -0.016 0.000 0.905 3 K CB 1.115 33.601 32.500 -0.022 0.000 1.068 3 K HN 0.404 nan 8.250 nan 0.000 0.470 4 V N 6.366 126.212 119.914 -0.113 0.000 2.409 4 V HA 0.429 4.552 4.120 0.004 0.000 0.291 4 V C -0.424 175.358 176.094 -0.520 0.000 1.020 4 V CA -0.875 61.246 62.300 -0.297 0.000 0.848 4 V CB 1.072 32.772 31.823 -0.204 0.000 0.990 4 V HN 0.674 nan 8.190 nan 0.000 0.430 5 L N 4.722 125.577 121.223 -0.612 0.000 2.334 5 L HA 0.722 5.065 4.340 0.004 0.000 0.273 5 L C -1.007 175.313 176.870 -0.916 0.000 1.013 5 L CA -0.371 54.089 54.840 -0.633 0.000 0.816 5 L CB 1.846 43.740 42.059 -0.276 0.000 1.278 5 L HN 0.467 nan 8.230 nan 0.000 0.431 6 F N 0.733 120.423 119.950 -0.433 0.000 2.563 6 F HA 0.652 5.181 4.527 0.003 0.000 0.316 6 F C -0.493 174.858 175.800 -0.747 0.000 1.076 6 F CA -0.583 57.216 58.000 -0.334 0.000 0.921 6 F CB 1.872 40.740 39.000 -0.221 0.000 1.209 6 F HN 0.096 nan 8.300 nan 0.000 0.462 7 F N 0.442 120.551 119.950 0.265 0.000 2.599 7 F HA 0.697 5.226 4.527 0.003 0.000 0.311 7 F C 0.620 176.499 175.800 0.131 0.000 1.076 7 F CA -0.501 57.587 58.000 0.146 0.000 0.937 7 F CB 1.557 40.594 39.000 0.062 0.000 1.282 7 F HN 0.819 nan 8.300 nan 0.000 0.460 8 A N 1.338 124.314 122.820 0.260 0.000 5.483 8 A HA -0.391 3.931 4.320 0.004 0.000 0.309 8 A C 1.448 179.097 177.584 0.109 0.000 1.898 8 A CA 1.811 53.944 52.037 0.161 0.000 0.716 8 A CB -1.571 17.523 19.000 0.157 0.000 1.309 8 A HN 0.837 nan 8.150 nan 0.000 0.380 9 Q N -1.275 118.581 119.800 0.094 0.000 2.181 9 Q HA -0.009 4.333 4.340 0.004 0.000 0.205 9 Q C 2.083 178.103 176.000 0.034 0.000 0.980 9 Q CA 2.105 57.941 55.803 0.055 0.000 0.862 9 Q CB -0.425 28.343 28.738 0.050 0.000 0.905 9 Q HN 0.713 nan 8.270 nan 0.000 0.429 10 V N 0.501 120.458 119.914 0.072 0.000 2.295 10 V HA -0.302 3.820 4.120 0.004 0.000 0.246 10 V C 2.296 178.346 176.094 -0.073 0.000 1.049 10 V CA 2.153 64.469 62.300 0.027 0.000 1.024 10 V CB -0.580 31.335 31.823 0.154 0.000 0.648 10 V HN 0.346 nan 8.190 nan 0.000 0.447 11 R N 0.093 120.597 120.500 0.007 0.000 2.083 11 R HA -0.230 4.112 4.340 0.004 0.000 0.237 11 R C 2.302 178.546 176.300 -0.094 0.000 1.137 11 R CA 2.205 58.272 56.100 -0.056 0.000 0.951 11 R CB -0.261 30.037 30.300 -0.003 0.000 0.851 11 R HN 0.643 nan 8.270 nan 0.000 0.434 12 E N 0.084 120.259 120.200 -0.041 0.000 2.077 12 E HA -0.221 4.131 4.350 0.004 0.000 0.193 12 E C 1.943 178.512 176.600 -0.052 0.000 0.989 12 E CA 1.265 57.647 56.400 -0.031 0.000 0.800 12 E CB -0.107 29.590 29.700 -0.004 0.000 0.746 12 E HN 0.214 nan 8.360 nan 0.000 0.452 13 L N 0.765 121.943 121.223 -0.075 0.000 2.095 13 L HA -0.100 4.243 4.340 0.004 0.000 0.204 13 L C 2.400 179.204 176.870 -0.111 0.000 1.080 13 L CA 1.201 55.998 54.840 -0.072 0.000 0.759 13 L CB -0.326 41.695 42.059 -0.065 0.000 0.914 13 L HN 0.098 nan 8.230 nan 0.000 0.439 14 V N -2.383 117.345 119.914 -0.310 0.000 2.626 14 V HA 0.216 4.338 4.120 0.004 0.000 0.252 14 V C 1.755 177.776 176.094 -0.122 0.000 1.067 14 V CA 1.020 63.000 62.300 -0.533 0.000 1.081 14 V CB -1.158 29.780 31.823 -1.475 0.000 0.686 14 V HN 0.660 nan 8.190 nan 0.000 0.468 15 G N -0.669 108.062 108.800 -0.116 0.000 2.141 15 G HA2 -0.199 3.763 3.960 0.004 0.000 0.242 15 G HA3 -0.199 3.763 3.960 0.004 0.000 0.242 15 G C 0.230 175.135 174.900 0.008 0.000 0.982 15 G CA 0.605 45.703 45.100 -0.005 0.000 0.662 15 G HN 1.235 nan 8.290 nan 0.000 0.527 16 T N -1.625 112.896 114.554 -0.055 0.000 2.889 16 T HA 0.538 4.891 4.350 0.004 0.000 0.315 16 T C 0.111 174.830 174.700 0.032 0.000 1.291 16 T CA 0.393 62.504 62.100 0.018 0.000 1.028 16 T CB 1.387 70.316 68.868 0.101 0.000 1.235 16 T HN -0.117 nan 8.240 nan 0.000 0.491 17 D N 1.367 121.804 120.400 0.062 0.000 2.305 17 D HA 0.496 5.139 4.640 0.004 0.000 0.206 17 D C 0.377 176.718 176.300 0.068 0.000 0.974 17 D CA 0.910 54.928 54.000 0.030 0.000 0.871 17 D CB 0.454 41.236 40.800 -0.030 0.000 0.947 17 D HN 0.762 nan 8.370 nan 0.000 0.516 18 A N -1.095 121.808 122.820 0.137 0.000 2.594 18 A HA 0.625 4.947 4.320 0.004 0.000 0.296 18 A C -0.744 176.933 177.584 0.154 0.000 1.056 18 A CA -0.568 51.511 52.037 0.069 0.000 0.693 18 A CB 1.648 20.642 19.000 -0.009 0.000 1.278 18 A HN -0.099 nan 8.150 nan 0.000 0.408 19 T N 0.031 114.672 114.554 0.144 0.000 2.792 19 T HA 0.605 4.957 4.350 0.004 0.000 0.303 19 T C -1.681 173.099 174.700 0.133 0.000 1.310 19 T CA -0.350 61.861 62.100 0.185 0.000 1.007 19 T CB 1.555 70.614 68.868 0.319 0.000 1.335 19 T HN 0.671 nan 8.240 nan 0.000 0.504 20 E N 0.824 121.111 120.200 0.144 0.000 2.212 20 E HA 0.639 4.991 4.350 0.004 0.000 0.268 20 E C -0.929 175.771 176.600 0.168 0.000 0.902 20 E CA -0.987 55.486 56.400 0.123 0.000 0.779 20 E CB 2.291 32.047 29.700 0.093 0.000 1.172 20 E HN 0.546 nan 8.360 nan 0.000 0.409 21 V N -1.367 118.650 119.914 0.171 0.000 2.876 21 V HA 0.822 4.944 4.120 0.004 0.000 0.312 21 V C -0.032 176.165 176.094 0.172 0.000 1.085 21 V CA -1.098 61.336 62.300 0.224 0.000 0.945 21 V CB 1.405 33.419 31.823 0.318 0.000 1.017 21 V HN 0.809 nan 8.190 nan 0.000 0.428 22 A N 2.521 125.427 122.820 0.143 0.000 2.448 22 A HA 0.663 4.985 4.320 0.004 0.000 0.239 22 A C 1.030 178.643 177.584 0.049 0.000 1.080 22 A CA 0.174 52.246 52.037 0.059 0.000 0.779 22 A CB 0.238 19.235 19.000 -0.004 0.000 1.026 22 A HN 2.388 nan 8.150 nan 0.000 0.499 23 A N 1.131 123.952 122.820 0.002 0.000 3.135 23 A HA 0.380 4.703 4.320 0.004 0.000 0.253 23 A C -0.119 177.400 177.584 -0.108 0.000 1.638 23 A CA -0.221 51.816 52.037 0.001 0.000 1.295 23 A CB -0.500 18.506 19.000 0.010 0.000 1.106 23 A HN 0.605 nan 8.150 nan 0.000 0.648 24 D N 0.250 120.462 120.400 -0.314 0.000 2.643 24 D HA 0.266 4.908 4.640 0.004 0.000 0.244 24 D C -0.978 174.773 176.300 -0.914 0.000 1.257 24 D CA 0.416 54.069 54.000 -0.579 0.000 0.831 24 D CB 0.076 40.445 40.800 -0.717 0.000 1.043 24 D HN 0.467 nan 8.370 nan 0.000 0.488 25 F N 0.681 120.623 119.950 -0.013 0.000 2.547 25 F HA 0.275 4.804 4.527 0.004 0.000 0.316 25 F C -1.466 174.347 175.800 0.022 0.000 1.121 25 F CA -1.790 56.214 58.000 0.006 0.000 0.911 25 F CB 2.126 41.141 39.000 0.024 0.000 1.179 25 F HN -0.281 nan 8.300 nan 0.000 0.443 26 P HA -0.022 nan 4.420 nan 0.000 0.219 26 P C 0.189 177.558 177.300 0.114 0.000 1.150 26 P CA 1.127 64.292 63.100 0.107 0.000 0.814 26 P CB 0.220 31.970 31.700 0.082 0.000 0.787 27 T N -5.288 109.358 114.554 0.154 0.000 2.841 27 T HA 0.368 4.721 4.350 0.004 0.000 0.296 27 T C 1.015 175.809 174.700 0.157 0.000 1.166 27 T CA -0.700 61.482 62.100 0.137 0.000 1.007 27 T CB 1.455 70.400 68.868 0.128 0.000 1.253 27 T HN -0.281 nan 8.240 nan 0.000 0.511 28 V N 0.748 120.743 119.914 0.135 0.000 2.324 28 V HA -0.145 3.978 4.120 0.004 0.000 0.250 28 V C 2.825 179.073 176.094 0.257 0.000 1.060 28 V CA 2.625 65.001 62.300 0.126 0.000 1.042 28 V CB -1.005 30.785 31.823 -0.054 0.000 0.650 28 V HN 1.048 nan 8.190 nan 0.000 0.450 29 E N 0.840 121.212 120.200 0.285 0.000 2.077 29 E HA -0.195 4.158 4.350 0.004 0.000 0.193 29 E C 2.115 178.817 176.600 0.170 0.000 0.989 29 E CA 1.792 58.370 56.400 0.298 0.000 0.800 29 E CB -0.556 29.287 29.700 0.238 0.000 0.746 29 E HN 0.513 nan 8.360 nan 0.000 0.452 30 A N 0.460 123.369 122.820 0.148 0.000 1.902 30 A HA -0.136 4.186 4.320 0.004 0.000 0.217 30 A C 2.226 179.778 177.584 -0.055 0.000 1.181 30 A CA 1.574 53.682 52.037 0.119 0.000 0.623 30 A CB -0.847 18.286 19.000 0.223 0.000 0.818 30 A HN 0.399 nan 8.150 nan 0.000 0.443 31 L N -0.077 121.095 121.223 -0.086 0.000 2.017 31 L HA -0.130 4.213 4.340 0.004 0.000 0.208 31 L C 2.445 179.275 176.870 -0.066 0.000 1.073 31 L CA 2.430 57.101 54.840 -0.281 0.000 0.745 31 L CB -0.635 41.420 42.059 -0.006 0.000 0.894 31 L HN 0.467 nan 8.230 nan 0.000 0.432 32 R N -0.792 119.749 120.500 0.068 0.000 2.083 32 R HA -0.223 4.119 4.340 0.004 0.000 0.237 32 R C 2.288 178.538 176.300 -0.082 0.000 1.137 32 R CA 2.225 58.266 56.100 -0.098 0.000 0.951 32 R CB -0.310 29.982 30.300 -0.014 0.000 0.851 32 R HN 0.586 nan 8.270 nan 0.000 0.434 33 Q N -1.205 118.582 119.800 -0.021 0.000 2.084 33 Q HA -0.234 4.108 4.340 0.004 0.000 0.202 33 Q C 2.072 178.080 176.000 0.013 0.000 0.978 33 Q CA 1.916 57.717 55.803 -0.004 0.000 0.844 33 Q CB -0.271 28.486 28.738 0.031 0.000 0.898 33 Q HN 0.535 nan 8.270 nan 0.000 0.426 34 H N 0.393 119.390 119.070 -0.122 0.000 2.319 34 H HA -0.092 4.467 4.556 0.004 0.000 0.299 34 H C 1.872 177.197 175.328 -0.006 0.000 1.092 34 H CA 1.975 57.959 56.048 -0.106 0.000 1.302 34 H CB -0.006 29.518 29.762 -0.397 0.000 1.373 34 H HN 0.128 nan 8.280 nan 0.000 0.497 35 M N -0.446 119.120 119.600 -0.057 0.000 2.132 35 M HA -0.055 4.427 4.480 0.004 0.000 0.263 35 M C 2.650 179.044 176.300 0.157 0.000 1.065 35 M CA 1.289 56.647 55.300 0.097 0.000 1.122 35 M CB -0.184 32.528 32.600 0.186 0.000 1.365 35 M HN 0.461 nan 8.290 nan 0.000 0.411 36 A N 0.515 123.352 122.820 0.030 0.000 2.024 36 A HA -0.028 4.295 4.320 0.004 0.000 0.220 36 A C 2.232 179.828 177.584 0.021 0.000 1.164 36 A CA 1.798 53.853 52.037 0.031 0.000 0.643 36 A CB -0.753 18.227 19.000 -0.034 0.000 0.806 36 A HN 0.514 nan 8.150 nan 0.000 0.451 37 A N -1.356 121.446 122.820 -0.029 0.000 2.235 37 A HA 0.043 4.365 4.320 0.004 0.000 0.208 37 A C 1.859 179.380 177.584 -0.105 0.000 1.172 37 A CA 0.821 52.826 52.037 -0.053 0.000 0.786 37 A CB -0.216 18.761 19.000 -0.038 0.000 0.804 37 A HN 0.463 nan 8.150 nan 0.000 0.479 38 Q N 0.228 119.941 119.800 -0.146 0.000 2.187 38 Q HA 0.017 4.359 4.340 0.004 0.000 0.199 38 Q C 0.758 176.574 176.000 -0.307 0.000 0.957 38 Q CA 1.211 56.836 55.803 -0.296 0.000 0.857 38 Q CB -0.160 28.253 28.738 -0.542 0.000 0.929 38 Q HN 0.778 nan 8.270 nan 0.000 0.453 39 S N -1.673 113.902 115.700 -0.208 0.000 2.615 39 S HA 0.240 4.713 4.470 0.004 0.000 0.268 39 S C -0.293 174.281 174.600 -0.044 0.000 1.146 39 S CA -0.703 57.399 58.200 -0.163 0.000 0.818 39 S CB 0.751 63.790 63.200 -0.269 0.000 1.111 39 S HN -0.179 nan 8.310 nan 0.000 0.465 40 D N 0.715 121.094 120.400 -0.035 0.000 2.144 40 D HA 0.017 4.660 4.640 0.004 0.000 0.200 40 D C 1.884 178.201 176.300 0.029 0.000 0.978 40 D CA 1.154 55.151 54.000 -0.005 0.000 0.833 40 D CB -0.175 40.617 40.800 -0.014 0.000 0.961 40 D HN 0.489 nan 8.370 nan 0.000 0.470 41 R N -0.485 120.047 120.500 0.055 0.000 2.075 41 R HA -0.110 4.232 4.340 0.004 0.000 0.232 41 R C 2.217 178.622 176.300 0.175 0.000 1.126 41 R CA 0.911 57.073 56.100 0.103 0.000 0.963 41 R CB -0.202 30.175 30.300 0.129 0.000 0.858 41 R HN 0.240 nan 8.270 nan 0.000 0.435 42 W N 0.526 121.757 121.300 -0.116 0.000 2.363 42 W HA -0.017 4.645 4.660 0.003 0.000 0.296 42 W C 2.391 178.833 176.519 -0.128 0.000 1.212 42 W CA 0.914 58.172 57.345 -0.144 0.000 1.260 42 W CB -0.815 28.553 29.460 -0.153 0.000 1.131 42 W HN 0.173 nan 8.180 nan 0.000 0.530 43 A N -0.260 122.622 122.820 0.104 0.000 1.902 43 A HA -0.150 4.173 4.320 0.004 0.000 0.217 43 A C 2.004 179.581 177.584 -0.013 0.000 1.181 43 A CA 1.656 53.705 52.037 0.020 0.000 0.623 43 A CB -1.022 17.982 19.000 0.007 0.000 0.818 43 A HN 0.211 nan 8.150 nan 0.000 0.443 44 L N -0.205 121.016 121.223 -0.003 0.000 2.046 44 L HA -0.060 4.283 4.340 0.004 0.000 0.208 44 L C 2.647 179.494 176.870 -0.038 0.000 1.077 44 L CA 2.192 57.021 54.840 -0.018 0.000 0.747 44 L CB -0.765 41.289 42.059 -0.008 0.000 0.896 44 L HN 0.339 nan 8.230 nan 0.000 0.432 45 A N -0.923 121.863 122.820 -0.056 0.000 1.930 45 A HA -0.085 4.238 4.320 0.004 0.000 0.217 45 A C 2.088 179.610 177.584 -0.103 0.000 1.175 45 A CA 1.872 53.853 52.037 -0.094 0.000 0.627 45 A CB -0.609 18.282 19.000 -0.183 0.000 0.815 45 A HN 0.486 nan 8.150 nan 0.000 0.443 46 L N -1.304 119.842 121.223 -0.130 0.000 2.693 46 L HA 0.167 4.509 4.340 0.004 0.000 0.235 46 L C 1.249 178.028 176.870 -0.151 0.000 1.127 46 L CA 0.142 54.876 54.840 -0.178 0.000 0.914 46 L CB 0.106 42.006 42.059 -0.265 0.000 1.193 46 L HN 0.362 nan 8.230 nan 0.000 0.502 47 E N -0.197 119.939 120.200 -0.106 0.000 2.476 47 E HA -0.009 4.343 4.350 0.004 0.000 0.196 47 E C -0.132 176.410 176.600 -0.096 0.000 1.029 47 E CA -0.223 56.115 56.400 -0.103 0.000 0.896 47 E CB 0.370 30.026 29.700 -0.073 0.000 1.012 47 E HN 0.233 nan 8.360 nan 0.000 0.475 48 D N -0.090 120.261 120.400 -0.083 0.000 2.425 48 D HA 0.009 4.652 4.640 0.004 0.000 0.247 48 D C 1.372 177.619 176.300 -0.087 0.000 1.147 48 D CA 0.224 54.186 54.000 -0.063 0.000 0.879 48 D CB 1.199 41.980 40.800 -0.032 0.000 1.179 48 D HN 0.077 nan 8.370 nan 0.000 0.456 49 G N 3.256 112.011 108.800 -0.075 0.000 2.470 49 G HA2 -0.232 3.731 3.960 0.004 0.000 0.220 49 G HA3 -0.232 3.731 3.960 0.004 0.000 0.220 49 G C 1.048 175.905 174.900 -0.071 0.000 1.121 49 G CA 0.399 45.446 45.100 -0.089 0.000 0.766 49 G HN 0.535 nan 8.290 nan 0.000 0.553 50 K N -0.646 119.733 120.400 -0.034 0.000 2.374 50 K HA 0.250 4.573 4.320 0.004 0.000 0.196 50 K C 0.299 176.917 176.600 0.030 0.000 1.023 50 K CA -0.636 55.653 56.287 0.002 0.000 1.103 50 K CB 0.339 32.851 32.500 0.019 0.000 0.848 50 K HN 0.220 nan 8.250 nan 0.000 0.528 51 L N 2.021 123.252 121.223 0.015 0.000 2.525 51 L HA 0.016 4.358 4.340 0.004 0.000 0.278 51 L C -0.439 176.539 176.870 0.180 0.000 1.218 51 L CA 0.611 55.502 54.840 0.085 0.000 0.878 51 L CB 0.296 42.400 42.059 0.074 0.000 1.127 51 L HN 0.007 nan 8.230 nan 0.000 0.492 52 L N 4.799 126.060 121.223 0.065 0.000 2.334 52 L HA 0.845 5.188 4.340 0.004 0.000 0.272 52 L C -0.227 176.386 176.870 -0.428 0.000 1.020 52 L CA -0.707 54.054 54.840 -0.131 0.000 0.812 52 L CB 1.660 43.534 42.059 -0.309 0.000 1.264 52 L HN 0.785 nan 8.230 nan 0.000 0.439 53 A N 1.383 123.880 122.820 -0.538 0.000 2.435 53 A HA 0.925 5.248 4.320 0.004 0.000 0.304 53 A C -1.162 176.102 177.584 -0.534 0.000 1.064 53 A CA -0.451 51.162 52.037 -0.707 0.000 0.727 53 A CB 1.868 20.268 19.000 -1.000 0.000 1.284 53 A HN 0.745 nan 8.150 nan 0.000 0.415 54 A N 0.801 123.364 122.820 -0.428 0.000 2.401 54 A HA 0.772 5.094 4.320 0.004 0.000 0.310 54 A C -1.213 176.191 177.584 -0.301 0.000 1.075 54 A CA -0.530 51.367 52.037 -0.232 0.000 0.746 54 A CB 1.595 20.612 19.000 0.029 0.000 1.277 54 A HN 1.354 nan 8.150 nan 0.000 0.425 55 V N 2.761 122.498 119.914 -0.295 0.000 2.531 55 V HA 0.341 4.463 4.120 0.004 0.000 0.301 55 V C -0.366 175.621 176.094 -0.178 0.000 1.034 55 V CA -0.772 61.368 62.300 -0.266 0.000 0.865 55 V CB 1.427 33.038 31.823 -0.353 0.000 0.995 55 V HN 0.982 nan 8.190 nan 0.000 0.424 56 N N 4.017 122.648 118.700 -0.115 0.000 2.714 56 N HA -0.228 4.515 4.740 0.004 0.000 0.252 56 N C 0.553 176.020 175.510 -0.071 0.000 1.014 56 N CA 1.164 54.171 53.050 -0.073 0.000 0.735 56 N CB -0.806 37.653 38.487 -0.048 0.000 0.924 56 N HN 0.966 nan 8.380 nan 0.000 0.540 57 Q N -3.606 116.151 119.800 -0.072 0.000 2.494 57 Q HA -0.190 4.153 4.340 0.004 0.000 0.266 57 Q C -0.065 175.898 176.000 -0.063 0.000 1.053 57 Q CA 1.843 57.609 55.803 -0.062 0.000 1.029 57 Q CB -1.771 26.933 28.738 -0.056 0.000 1.423 57 Q HN 0.618 nan 8.270 nan 0.000 0.516 58 T N -0.592 113.913 114.554 -0.082 0.000 2.861 58 T HA 0.610 4.963 4.350 0.004 0.000 0.287 58 T C -0.816 173.824 174.700 -0.100 0.000 1.003 58 T CA -0.888 61.164 62.100 -0.079 0.000 0.977 58 T CB 0.902 69.724 68.868 -0.077 0.000 0.996 58 T HN 0.217 nan 8.240 nan 0.000 0.448 59 L N 6.480 127.671 121.223 -0.054 0.000 2.455 59 L HA 0.554 4.897 4.340 0.004 0.000 0.272 59 L C -0.220 176.581 176.870 -0.115 0.000 1.174 59 L CA 0.626 55.431 54.840 -0.058 0.000 0.869 59 L CB 0.419 42.483 42.059 0.009 0.000 1.130 59 L HN 0.553 nan 8.230 nan 0.000 0.474 60 V N 1.363 121.167 119.914 -0.182 0.000 3.130 60 V HA 0.672 4.794 4.120 0.004 0.000 0.310 60 V C -0.101 175.924 176.094 -0.116 0.000 1.158 60 V CA -0.720 61.474 62.300 -0.176 0.000 1.029 60 V CB 1.507 33.091 31.823 -0.398 0.000 1.057 60 V HN 0.804 nan 8.190 nan 0.000 0.436 61 S N 0.494 116.197 115.700 0.005 0.000 2.579 61 S HA 0.329 4.801 4.470 0.004 0.000 0.275 61 S C 0.522 175.164 174.600 0.069 0.000 1.345 61 S CA -0.027 58.229 58.200 0.093 0.000 1.031 61 S CB 0.019 63.293 63.200 0.124 0.000 0.892 61 S HN 0.627 nan 8.310 nan 0.000 0.529 62 F N 1.252 121.236 119.950 0.056 0.000 2.546 62 F HA 0.032 4.561 4.527 0.004 0.000 0.298 62 F C 1.872 177.725 175.800 0.089 0.000 1.120 62 F CA 0.702 58.748 58.000 0.077 0.000 1.456 62 F CB -0.110 38.930 39.000 0.066 0.000 1.088 62 F HN 0.541 nan 8.300 nan 0.000 0.572 63 D N -1.762 118.764 120.400 0.210 0.000 2.349 63 D HA -0.103 4.539 4.640 0.004 0.000 0.224 63 D C 0.866 177.236 176.300 0.117 0.000 1.029 63 D CA 0.357 54.442 54.000 0.142 0.000 0.879 63 D CB -0.576 40.286 40.800 0.103 0.000 0.906 63 D HN 0.234 nan 8.370 nan 0.000 0.528 64 H N 2.057 121.139 119.070 0.019 0.000 3.001 64 H HA 0.027 4.585 4.556 0.004 0.000 0.334 64 H C -2.124 173.206 175.328 0.004 0.000 1.034 64 H CA -0.913 55.131 56.048 -0.007 0.000 1.420 64 H CB 0.842 30.573 29.762 -0.052 0.000 1.405 64 H HN -0.022 nan 8.280 nan 0.000 0.593 65 P HA 0.106 nan 4.420 nan 0.000 0.274 65 P C -0.415 176.922 177.300 0.062 0.000 1.231 65 P CA -0.150 62.917 63.100 -0.055 0.000 0.790 65 P CB 1.419 33.036 31.700 -0.139 0.000 0.951 66 L N 1.349 122.616 121.223 0.074 0.000 2.330 66 L HA 0.576 4.918 4.340 0.004 0.000 0.271 66 L C 0.438 177.342 176.870 0.056 0.000 1.013 66 L CA -0.375 54.518 54.840 0.088 0.000 0.816 66 L CB 2.057 44.183 42.059 0.111 0.000 1.287 66 L HN 0.351 nan 8.230 nan 0.000 0.435 67 T N -0.496 114.088 114.554 0.050 0.000 2.912 67 T HA 0.163 4.515 4.350 0.004 0.000 0.299 67 T C -1.019 173.698 174.700 0.029 0.000 1.052 67 T CA -0.650 61.469 62.100 0.031 0.000 0.996 67 T CB 1.937 70.820 68.868 0.024 0.000 1.070 67 T HN 0.516 nan 8.240 nan 0.000 0.465 68 D N 0.805 121.217 120.400 0.020 0.000 2.583 68 D HA 0.327 4.970 4.640 0.004 0.000 0.232 68 D C 1.438 177.748 176.300 0.016 0.000 1.128 68 D CA 2.186 56.197 54.000 0.018 0.000 0.859 68 D CB 0.023 40.829 40.800 0.009 0.000 1.169 68 D HN 0.907 nan 8.370 nan 0.000 0.481 69 G N 3.059 111.869 108.800 0.016 0.000 2.195 69 G HA2 -0.238 3.725 3.960 0.004 0.000 0.246 69 G HA3 -0.238 3.725 3.960 0.004 0.000 0.246 69 G C 0.157 175.060 174.900 0.005 0.000 0.984 69 G CA 0.126 45.233 45.100 0.010 0.000 0.633 69 G HN 0.632 nan 8.290 nan 0.000 0.525 70 D N 0.784 121.188 120.400 0.006 0.000 2.382 70 D HA 0.439 5.081 4.640 0.004 0.000 0.240 70 D C 0.477 176.761 176.300 -0.027 0.000 1.146 70 D CA 0.231 54.226 54.000 -0.008 0.000 0.897 70 D CB 0.956 41.755 40.800 -0.002 0.000 1.197 70 D HN 0.496 nan 8.370 nan 0.000 0.432 71 E N 0.863 121.033 120.200 -0.049 0.000 2.133 71 E HA 0.403 4.755 4.350 0.004 0.000 0.274 71 E C -1.355 175.167 176.600 -0.129 0.000 0.930 71 E CA -0.693 55.662 56.400 -0.074 0.000 0.770 71 E CB 0.924 30.591 29.700 -0.055 0.000 1.104 71 E HN 0.053 nan 8.360 nan 0.000 0.403 72 V N 2.809 122.609 119.914 -0.191 0.000 2.581 72 V HA 0.767 4.889 4.120 0.004 0.000 0.303 72 V C -0.193 175.652 176.094 -0.416 0.000 1.041 72 V CA -0.684 61.412 62.300 -0.339 0.000 0.907 72 V CB 1.434 33.014 31.823 -0.405 0.000 0.994 72 V HN 0.793 nan 8.190 nan 0.000 0.442 73 A N 3.977 126.525 122.820 -0.453 0.000 2.393 73 A HA 0.911 5.233 4.320 0.004 0.000 0.306 73 A C -1.299 176.002 177.584 -0.471 0.000 1.050 73 A CA -0.412 51.464 52.037 -0.269 0.000 0.724 73 A CB 1.108 20.250 19.000 0.236 0.000 1.248 73 A HN 0.642 nan 8.150 nan 0.000 0.424 74 F N 1.791 121.726 119.950 -0.025 0.000 2.482 74 F HA 0.749 5.278 4.527 0.003 0.000 0.331 74 F C -0.298 175.632 175.800 0.215 0.000 1.115 74 F CA -0.384 57.589 58.000 -0.045 0.000 0.955 74 F CB 1.871 40.907 39.000 0.060 0.000 1.136 74 F HN 0.631 nan 8.300 nan 0.000 0.452 75 F N 1.741 121.893 119.950 0.336 0.000 2.713 75 F HA 0.766 5.296 4.527 0.004 0.000 0.311 75 F C -3.295 172.618 175.800 0.189 0.000 1.141 75 F CA -3.031 55.129 58.000 0.267 0.000 0.939 75 F CB 0.617 39.773 39.000 0.260 0.000 1.325 75 F HN 0.033 nan 8.300 nan 0.000 0.453 76 P HA 0.400 nan 4.420 nan 0.000 0.279 76 P C -2.797 174.663 177.300 0.267 0.000 1.276 76 P CA -1.669 61.575 63.100 0.239 0.000 0.801 76 P CB 0.097 31.899 31.700 0.171 0.000 1.127 77 P HA -0.058 nan 4.420 nan 0.000 0.263 77 P C -0.199 177.179 177.300 0.129 0.000 1.175 77 P CA 0.286 63.471 63.100 0.143 0.000 0.761 77 P CB -0.086 31.668 31.700 0.089 0.000 0.794 78 V N 0.728 120.708 119.914 0.111 0.000 2.953 78 V HA 0.560 4.682 4.120 0.004 0.000 0.304 78 V C 0.761 176.870 176.094 0.026 0.000 1.073 78 V CA 0.314 62.644 62.300 0.049 0.000 1.064 78 V CB 1.045 32.874 31.823 0.011 0.000 1.047 78 V HN 0.709 nan 8.190 nan 0.000 0.478 79 T N -0.277 114.279 114.554 0.003 0.000 3.516 79 T HA 0.488 4.840 4.350 0.004 0.000 0.300 79 T C 0.552 175.245 174.700 -0.012 0.000 0.995 79 T CA 0.242 62.343 62.100 0.002 0.000 0.982 79 T CB -0.458 68.416 68.868 0.011 0.000 1.199 79 T HN 1.320 nan 8.240 nan 0.000 0.481 80 G N 0.341 109.127 108.800 -0.024 0.000 2.553 80 G HA2 0.613 4.575 3.960 0.004 0.000 0.278 80 G HA3 0.613 4.575 3.960 0.004 0.000 0.278 80 G C 0.643 175.531 174.900 -0.021 0.000 1.349 80 G CA 0.098 45.180 45.100 -0.030 0.000 1.037 80 G HN 1.311 nan 8.290 nan 0.000 0.508 81 G N 0.000 108.786 108.800 -0.023 0.000 0.000 81 G HA2 0.000 3.962 3.960 0.004 0.000 0.000 81 G HA3 0.000 3.962 3.960 0.004 0.000 0.000 81 G CA 0.000 45.090 45.100 -0.017 0.000 0.000 81 G HN 0.000 nan 8.290 nan 0.000 0.000