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 1jqy_1_X DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 0.000 177.594 177.584 0.017 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.014 19.000 0.023 0.000 0.831 2 P HA 0.240 nan 4.420 nan 0.000 0.265 2 P C -0.083 177.224 177.300 0.012 0.000 1.187 2 P CA 0.436 63.548 63.100 0.019 0.000 0.766 2 P CB 0.711 32.429 31.700 0.030 0.000 0.820 3 Q N 0.084 119.888 119.800 0.007 0.000 2.396 3 Q HA 0.077 4.417 4.340 0.000 0.000 0.220 3 Q C 0.830 176.829 176.000 -0.001 0.000 0.900 3 Q CA 0.849 56.653 55.803 0.002 0.000 0.925 3 Q CB 0.267 29.006 28.738 0.000 0.000 1.065 3 Q HN 0.767 nan 8.270 nan 0.000 0.535 4 T N -3.917 110.636 114.554 -0.001 0.000 2.887 4 T HA 0.366 4.716 4.350 0.000 0.000 0.292 4 T C 0.823 175.517 174.700 -0.010 0.000 1.087 4 T CA -0.809 61.286 62.100 -0.007 0.000 1.009 4 T CB 0.616 69.477 68.868 -0.011 0.000 1.203 4 T HN 0.061 nan 8.240 nan 0.000 0.518 5 I N 0.517 121.075 120.570 -0.020 0.000 2.315 5 I HA -0.121 4.049 4.170 0.000 0.000 0.248 5 I C 2.115 178.213 176.117 -0.032 0.000 1.117 5 I CA 1.561 62.842 61.300 -0.032 0.000 1.404 5 I CB -0.320 37.653 38.000 -0.044 0.000 1.071 5 I HN 0.848 nan 8.210 nan 0.000 0.419 6 T N 0.848 115.386 114.554 -0.027 0.000 2.746 6 T HA -0.180 4.170 4.350 0.000 0.000 0.267 6 T C 1.591 176.285 174.700 -0.009 0.000 1.039 6 T CA 1.597 63.683 62.100 -0.023 0.000 1.142 6 T CB -0.276 68.578 68.868 -0.023 0.000 0.866 6 T HN 0.488 nan 8.240 nan 0.000 0.444 7 E N 0.792 120.990 120.200 -0.003 0.000 2.153 7 E HA -0.030 4.320 4.350 0.000 0.000 0.194 7 E C 2.194 178.809 176.600 0.025 0.000 0.988 7 E CA 0.566 56.970 56.400 0.006 0.000 0.811 7 E CB -0.231 29.472 29.700 0.005 0.000 0.746 7 E HN 0.387 nan 8.360 nan 0.000 0.466 8 L N 0.445 121.687 121.223 0.031 0.000 2.044 8 L HA -0.141 4.199 4.340 0.000 0.000 0.205 8 L C 2.495 179.446 176.870 0.135 0.000 1.075 8 L CA 1.002 55.889 54.840 0.079 0.000 0.747 8 L CB -0.224 41.860 42.059 0.041 0.000 0.903 8 L HN 0.262 nan 8.230 nan 0.000 0.435 9 c N -0.253 118.371 118.600 0.040 0.000 2.419 9 c HA -0.125 4.446 4.570 0.000 0.000 0.281 9 c C 3.289 177.423 174.090 0.073 0.000 1.336 9 c CA 1.189 57.524 56.329 0.011 0.000 1.770 9 c CB -0.958 41.511 42.510 -0.068 0.000 1.929 9 c HN 0.781 nan 8.230 nan 0.000 0.509 10 S N 0.038 115.769 115.700 0.051 0.000 2.515 10 S HA -0.064 4.406 4.470 0.000 0.000 0.231 10 S C 1.277 175.890 174.600 0.021 0.000 0.987 10 S CA 1.354 59.573 58.200 0.031 0.000 0.936 10 S CB -0.550 62.655 63.200 0.009 0.000 0.766 10 S HN 0.807 nan 8.310 nan 0.000 0.528 11 E N -0.471 119.741 120.200 0.019 0.000 2.479 11 E HA 0.186 4.536 4.350 0.000 0.000 0.193 11 E C -0.840 175.518 176.600 -0.404 0.000 1.049 11 E CA -0.082 56.214 56.400 -0.173 0.000 0.870 11 E CB 0.164 29.718 29.700 -0.244 0.000 0.944 11 E HN 0.631 nan 8.360 nan 0.000 0.492 12 Y N 0.742 121.060 120.300 0.030 0.000 2.446 12 Y HA 0.351 4.901 4.550 0.000 0.000 0.338 12 Y C 0.755 176.712 175.900 0.095 0.000 1.055 12 Y CA -1.301 56.852 58.100 0.088 0.000 1.101 12 Y CB 0.925 39.433 38.460 0.080 0.000 1.221 12 Y HN -0.217 nan 8.280 nan 0.000 0.460 13 R N 0.644 121.311 120.500 0.278 0.000 2.577 13 R HA 0.187 4.527 4.340 0.000 0.000 0.269 13 R C -0.120 176.365 176.300 0.309 0.000 1.084 13 R CA -0.593 55.636 56.100 0.215 0.000 1.163 13 R CB -0.006 30.394 30.300 0.167 0.000 1.100 13 R HN 0.886 nan 8.270 nan 0.000 0.547 14 N N -0.918 117.916 118.700 0.222 0.000 2.710 14 N HA -0.207 4.533 4.740 0.000 0.000 0.249 14 N C -0.824 174.839 175.510 0.255 0.000 1.059 14 N CA 1.328 54.521 53.050 0.239 0.000 0.720 14 N CB -0.983 37.660 38.487 0.259 0.000 0.983 14 N HN 0.805 nan 8.380 nan 0.000 0.544 15 T N -2.586 112.050 114.554 0.137 0.000 2.907 15 T HA 0.611 4.961 4.350 0.000 0.000 0.292 15 T C -0.585 174.127 174.700 0.019 0.000 1.043 15 T CA -0.971 61.132 62.100 0.004 0.000 1.003 15 T CB 2.747 71.506 68.868 -0.182 0.000 1.084 15 T HN 0.271 nan 8.240 nan 0.000 0.483 16 Q N 1.446 121.259 119.800 0.022 0.000 2.501 16 Q HA 0.593 4.933 4.340 0.000 0.000 0.288 16 Q C -1.486 174.521 176.000 0.010 0.000 1.051 16 Q CA -1.264 54.547 55.803 0.014 0.000 0.788 16 Q CB 1.843 30.589 28.738 0.014 0.000 1.469 16 Q HN 0.609 nan 8.270 nan 0.000 0.416 17 I N 2.265 122.812 120.570 -0.039 0.000 2.315 17 I HA 0.275 4.446 4.170 0.000 0.000 0.291 17 I C -1.103 174.979 176.117 -0.058 0.000 1.006 17 I CA -0.576 60.700 61.300 -0.040 0.000 1.265 17 I CB 0.378 38.343 38.000 -0.059 0.000 1.387 17 I HN 0.635 nan 8.210 nan 0.000 0.475 18 Y N 3.990 124.227 120.300 -0.104 0.000 2.342 18 Y HA 0.222 4.772 4.550 0.000 0.000 0.338 18 Y C 0.757 176.586 175.900 -0.119 0.000 0.965 18 Y CA -0.403 57.649 58.100 -0.080 0.000 1.159 18 Y CB 1.604 40.019 38.460 -0.074 0.000 1.157 18 Y HN 0.383 nan 8.280 nan 0.000 0.486 19 T N 5.900 120.463 114.554 0.016 0.000 2.747 19 T HA 0.217 4.567 4.350 0.000 0.000 0.301 19 T C 1.257 175.928 174.700 -0.049 0.000 0.952 19 T CA -0.101 61.979 62.100 -0.033 0.000 0.983 19 T CB 0.146 68.987 68.868 -0.044 0.000 0.930 19 T HN 0.506 nan 8.240 nan 0.000 0.494 20 I N 2.615 123.109 120.570 -0.127 0.000 2.556 20 I HA 0.052 4.222 4.170 0.000 0.000 0.251 20 I C 1.402 177.387 176.117 -0.220 0.000 1.105 20 I CA 0.517 61.651 61.300 -0.276 0.000 1.436 20 I CB -0.971 36.678 38.000 -0.584 0.000 1.139 20 I HN 0.652 nan 8.210 nan 0.000 0.438 21 N N 2.932 121.542 118.700 -0.149 0.000 2.678 21 N HA -0.259 4.481 4.740 0.000 0.000 0.268 21 N C -0.800 174.662 175.510 -0.080 0.000 1.010 21 N CA 0.969 53.966 53.050 -0.088 0.000 0.784 21 N CB -0.851 37.600 38.487 -0.059 0.000 0.905 21 N HN 0.582 nan 8.380 nan 0.000 0.552 22 D N -1.042 119.307 120.400 -0.085 0.000 2.751 22 D HA 0.185 4.825 4.640 0.000 0.000 0.236 22 D C -0.788 175.559 176.300 0.077 0.000 1.196 22 D CA -0.442 53.550 54.000 -0.013 0.000 0.741 22 D CB 0.659 41.454 40.800 -0.008 0.000 1.474 22 D HN 0.478 nan 8.370 nan 0.000 0.452 23 K N 1.533 122.014 120.400 0.136 0.000 2.188 23 K HA 0.346 4.666 4.320 0.000 0.000 0.246 23 K C 0.075 176.935 176.600 0.434 0.000 1.026 23 K CA -0.380 56.036 56.287 0.216 0.000 0.871 23 K CB 0.506 33.077 32.500 0.118 0.000 1.042 23 K HN 0.407 nan 8.250 nan 0.000 0.509 24 I N 2.185 123.001 120.570 0.411 0.000 2.496 24 I HA -0.064 4.106 4.170 0.000 0.000 0.285 24 I C 1.103 177.409 176.117 0.314 0.000 1.080 24 I CA -0.285 61.197 61.300 0.303 0.000 1.404 24 I CB 0.960 39.130 38.000 0.283 0.000 1.403 24 I HN 0.656 nan 8.210 nan 0.000 0.539 25 L N 5.472 126.797 121.223 0.170 0.000 2.168 25 L HA 0.193 4.533 4.340 0.000 0.000 0.203 25 L C 0.857 177.816 176.870 0.149 0.000 1.078 25 L CA 1.170 56.123 54.840 0.188 0.000 0.780 25 L CB 0.197 42.333 42.059 0.129 0.000 0.939 25 L HN 0.579 nan 8.230 nan 0.000 0.451 26 S N -1.501 114.165 115.700 -0.056 0.000 2.536 26 S HA 0.464 4.934 4.470 0.000 0.000 0.287 26 S C -1.583 172.823 174.600 -0.324 0.000 1.101 26 S CA -0.546 57.539 58.200 -0.191 0.000 0.950 26 S CB 1.084 64.199 63.200 -0.140 0.000 1.056 26 S HN 0.196 nan 8.310 nan 0.000 0.481 27 Y N 2.858 122.799 120.300 -0.599 0.000 2.327 27 Y HA 0.577 5.127 4.550 0.000 0.000 0.325 27 Y C -0.733 174.972 175.900 -0.325 0.000 0.999 27 Y CA -0.175 57.604 58.100 -0.534 0.000 1.195 27 Y CB 1.586 39.585 38.460 -0.769 0.000 1.132 27 Y HN 0.647 nan 8.280 nan 0.000 0.455 28 T N 6.112 120.233 114.554 -0.721 0.000 2.885 28 T HA 0.423 4.773 4.350 0.000 0.000 0.285 28 T C -1.482 172.798 174.700 -0.701 0.000 1.019 28 T CA -0.790 60.975 62.100 -0.558 0.000 1.010 28 T CB 1.660 70.338 68.868 -0.316 0.000 1.022 28 T HN 0.704 nan 8.240 nan 0.000 0.466 29 E N 1.097 121.025 120.200 -0.455 0.000 2.308 29 E HA 0.545 4.895 4.350 0.000 0.000 0.275 29 E C -1.536 174.970 176.600 -0.157 0.000 0.890 29 E CA -0.651 55.555 56.400 -0.322 0.000 0.754 29 E CB 1.681 31.235 29.700 -0.244 0.000 1.207 29 E HN 0.539 nan 8.360 nan 0.000 0.426 30 S N 4.160 119.794 115.700 -0.111 0.000 2.521 30 S HA 0.368 4.838 4.470 0.000 0.000 0.295 30 S C 0.242 174.816 174.600 -0.043 0.000 1.098 30 S CA -0.722 57.436 58.200 -0.069 0.000 0.999 30 S CB 1.013 64.173 63.200 -0.066 0.000 1.034 30 S HN 0.673 nan 8.310 nan 0.000 0.483 31 M N 3.525 123.108 119.600 -0.029 0.000 2.493 31 M HA 0.563 5.043 4.480 0.000 0.000 0.244 31 M C 0.385 176.674 176.300 -0.018 0.000 1.182 31 M CA -0.506 54.783 55.300 -0.018 0.000 0.981 31 M CB 0.035 32.629 32.600 -0.010 0.000 1.551 31 M HN 0.497 nan 8.290 nan 0.000 0.476 32 A N 1.598 124.404 122.820 -0.023 0.000 2.409 32 A HA 0.599 4.919 4.320 0.000 0.000 0.267 32 A C 0.921 178.495 177.584 -0.017 0.000 1.127 32 A CA -0.211 51.813 52.037 -0.021 0.000 0.795 32 A CB -0.275 18.709 19.000 -0.025 0.000 1.061 32 A HN 0.650 nan 8.150 nan 0.000 0.502 33 G N 2.576 111.368 108.800 -0.014 0.000 2.113 33 G HA2 0.218 4.179 3.960 0.000 0.000 0.263 33 G HA3 0.218 4.179 3.960 0.000 0.000 0.263 33 G C 0.659 175.553 174.900 -0.011 0.000 0.954 33 G CA 0.591 45.684 45.100 -0.011 0.000 0.996 33 G HN 1.056 nan 8.290 nan 0.000 0.381 34 K N 1.059 121.453 120.400 -0.009 0.000 3.500 34 K HA -0.162 4.158 4.320 0.000 0.000 0.313 34 K C 0.720 177.313 176.600 -0.011 0.000 1.338 34 K CA 1.193 57.475 56.287 -0.008 0.000 0.963 34 K CB -0.972 31.523 32.500 -0.008 0.000 1.267 34 K HN 0.584 nan 8.250 nan 0.000 0.448 35 R N 1.126 121.616 120.500 -0.016 0.000 2.690 35 R HA 0.118 4.458 4.340 0.000 0.000 0.419 35 R C -0.696 175.588 176.300 -0.026 0.000 1.090 35 R CA -0.162 55.925 56.100 -0.022 0.000 1.064 35 R CB 0.373 30.656 30.300 -0.028 0.000 1.391 35 R HN 0.242 nan 8.270 nan 0.000 0.586 36 E N 2.539 122.727 120.200 -0.020 0.000 1.985 36 E HA 0.125 4.475 4.350 0.000 0.000 0.268 36 E C 0.696 177.282 176.600 -0.024 0.000 1.219 36 E CA 0.295 56.682 56.400 -0.022 0.000 0.942 36 E CB 0.176 29.868 29.700 -0.014 0.000 1.045 36 E HN 0.261 nan 8.360 nan 0.000 0.413 37 M N -0.873 118.703 119.600 -0.040 0.000 2.924 37 M HA 0.681 5.161 4.480 0.000 0.000 0.271 37 M C -1.441 174.807 176.300 -0.087 0.000 1.280 37 M CA -1.226 54.047 55.300 -0.045 0.000 0.813 37 M CB 1.555 34.133 32.600 -0.037 0.000 1.658 37 M HN 0.045 nan 8.290 nan 0.000 0.467 38 V N 1.277 121.136 119.914 -0.091 0.000 2.789 38 V HA 0.692 4.812 4.120 0.000 0.000 0.311 38 V C -1.276 174.723 176.094 -0.159 0.000 1.073 38 V CA -0.510 61.683 62.300 -0.178 0.000 0.921 38 V CB 2.416 34.178 31.823 -0.102 0.000 1.009 38 V HN 0.744 nan 8.190 nan 0.000 0.426 39 I N 5.594 126.015 120.570 -0.249 0.000 2.533 39 I HA 0.570 4.740 4.170 0.000 0.000 0.290 39 I C -0.583 175.398 176.117 -0.226 0.000 1.056 39 I CA -0.460 60.734 61.300 -0.177 0.000 1.057 39 I CB 1.950 39.854 38.000 -0.160 0.000 1.240 39 I HN 0.580 nan 8.210 nan 0.000 0.423 40 I N 2.654 123.127 120.570 -0.162 0.000 2.603 40 I HA 0.837 5.007 4.170 0.000 0.000 0.300 40 I C -0.441 175.483 176.117 -0.320 0.000 1.017 40 I CA -0.302 60.858 61.300 -0.232 0.000 1.098 40 I CB 2.266 40.148 38.000 -0.196 0.000 1.279 40 I HN 0.578 nan 8.210 nan 0.000 0.437 41 T N 1.371 115.684 114.554 -0.401 0.000 2.900 41 T HA 0.677 5.027 4.350 0.000 0.000 0.295 41 T C -0.806 173.622 174.700 -0.452 0.000 1.044 41 T CA -0.474 61.404 62.100 -0.369 0.000 0.995 41 T CB 1.557 70.320 68.868 -0.174 0.000 1.072 41 T HN 0.459 nan 8.240 nan 0.000 0.473 42 F N 1.132 121.123 119.950 0.068 0.000 2.461 42 F HA 0.526 5.053 4.527 0.000 0.000 0.337 42 F C 1.944 177.780 175.800 0.060 0.000 1.079 42 F CA -1.419 56.631 58.000 0.084 0.000 1.032 42 F CB 1.360 40.424 39.000 0.107 0.000 1.327 42 F HN 0.775 nan 8.300 nan 0.000 0.491 43 K N -0.787 119.781 120.400 0.281 0.000 2.155 43 K HA -0.084 4.237 4.320 0.000 0.000 0.203 43 K C 1.772 178.454 176.600 0.136 0.000 1.052 43 K CA 1.532 57.915 56.287 0.159 0.000 0.948 43 K CB -0.609 31.966 32.500 0.125 0.000 0.728 43 K HN 0.590 nan 8.250 nan 0.000 0.448 44 S N 0.652 116.447 115.700 0.159 0.000 2.389 44 S HA -0.169 4.301 4.470 0.000 0.000 0.231 44 S C 1.888 176.550 174.600 0.102 0.000 1.052 44 S CA 1.457 59.730 58.200 0.123 0.000 1.053 44 S CB -1.008 62.280 63.200 0.147 0.000 0.886 44 S HN 0.742 nan 8.310 nan 0.000 0.456 45 G N 0.006 108.876 108.800 0.116 0.000 2.296 45 G HA2 -0.142 3.818 3.960 0.000 0.000 0.188 45 G HA3 -0.142 3.818 3.960 0.000 0.000 0.188 45 G C -0.274 174.641 174.900 0.025 0.000 1.000 45 G CA -0.070 45.063 45.100 0.055 0.000 0.672 45 G HN 0.432 nan 8.290 nan 0.000 0.483 46 E N 1.755 122.004 120.200 0.082 0.000 2.529 46 E HA 0.318 4.668 4.350 0.000 0.000 0.259 46 E C -0.069 176.417 176.600 -0.190 0.000 0.966 46 E CA 0.916 57.297 56.400 -0.032 0.000 0.937 46 E CB 0.653 30.441 29.700 0.148 0.000 0.923 46 E HN 0.304 nan 8.360 nan 0.000 0.468 47 T N 3.895 118.114 114.554 -0.559 0.000 2.812 47 T HA 0.593 4.943 4.350 0.000 0.000 0.282 47 T C -0.560 173.593 174.700 -0.911 0.000 0.990 47 T CA -0.505 61.272 62.100 -0.537 0.000 0.960 47 T CB 0.357 69.043 68.868 -0.303 0.000 0.948 47 T HN 0.162 nan 8.240 nan 0.000 0.438 48 F N 1.614 121.503 119.950 -0.101 0.000 2.613 48 F HA 0.606 5.133 4.527 0.000 0.000 0.314 48 F C 0.021 175.781 175.800 -0.067 0.000 1.075 48 F CA -1.042 56.913 58.000 -0.076 0.000 0.945 48 F CB 2.177 41.147 39.000 -0.050 0.000 1.310 48 F HN 0.524 nan 8.300 nan 0.000 0.467 49 Q N -0.003 119.911 119.800 0.190 0.000 2.451 49 Q HA 0.836 5.176 4.340 0.000 0.000 0.281 49 Q C -2.151 173.914 176.000 0.109 0.000 1.099 49 Q CA -1.143 54.716 55.803 0.093 0.000 0.806 49 Q CB 2.597 31.367 28.738 0.054 0.000 1.419 49 Q HN 0.404 nan 8.270 nan 0.000 0.427 50 V N 2.036 121.987 119.914 0.062 0.000 2.347 50 V HA 0.217 4.337 4.120 0.000 0.000 0.280 50 V C -0.169 175.959 176.094 0.056 0.000 1.021 50 V CA -0.531 61.811 62.300 0.069 0.000 0.847 50 V CB 1.022 32.870 31.823 0.042 0.000 0.990 50 V HN 0.764 nan 8.190 nan 0.000 0.444 51 E N 2.586 122.842 120.200 0.092 0.000 2.418 51 E HA 0.160 4.510 4.350 0.000 0.000 0.261 51 E C -0.358 176.280 176.600 0.064 0.000 1.070 51 E CA -0.372 56.081 56.400 0.090 0.000 0.931 51 E CB 1.026 30.816 29.700 0.151 0.000 0.954 51 E HN 0.453 nan 8.360 nan 0.000 0.439 52 V N 4.437 124.386 119.914 0.058 0.000 2.540 52 V HA 0.006 4.126 4.120 0.000 0.000 0.297 52 V C -2.001 174.153 176.094 0.099 0.000 1.024 52 V CA -1.134 61.192 62.300 0.043 0.000 1.105 52 V CB 0.071 31.911 31.823 0.028 0.000 0.938 52 V HN 0.595 nan 8.190 nan 0.000 0.482 53 P HA 0.213 nan 4.420 nan 0.000 0.261 53 P C 0.283 177.698 177.300 0.193 0.000 1.173 53 P CA 0.699 63.852 63.100 0.088 0.000 0.760 53 P CB 0.474 32.174 31.700 -0.000 0.000 0.783 54 G N 0.522 109.520 108.800 0.330 0.000 2.921 54 G HA2 0.383 4.343 3.960 0.000 0.000 0.291 54 G HA3 0.383 4.343 3.960 0.000 0.000 0.291 54 G C 0.703 175.610 174.900 0.012 0.000 1.370 54 G CA -0.080 45.072 45.100 0.087 0.000 0.847 54 G HN 0.341 nan 8.290 nan 0.000 0.532 55 S N -0.627 115.036 115.700 -0.062 0.000 2.489 55 S HA -0.120 4.350 4.470 0.000 0.000 0.228 55 S C 1.860 176.382 174.600 -0.130 0.000 0.995 55 S CA 1.594 59.754 58.200 -0.067 0.000 0.934 55 S CB -0.084 63.085 63.200 -0.052 0.000 0.771 55 S HN 0.657 nan 8.310 nan 0.000 0.522 56 Q N 1.011 120.653 119.800 -0.264 0.000 2.369 56 Q HA -0.004 4.336 4.340 0.000 0.000 0.206 56 Q C -0.312 175.464 176.000 -0.372 0.000 0.963 56 Q CA 0.808 56.407 55.803 -0.340 0.000 0.894 56 Q CB -0.896 27.563 28.738 -0.464 0.000 0.965 56 Q HN 0.775 nan 8.270 nan 0.000 0.475 57 H N 1.250 120.275 119.070 -0.075 0.000 2.525 57 H HA 0.443 4.999 4.556 0.000 0.000 0.339 57 H C 0.308 175.623 175.328 -0.022 0.000 1.109 57 H CA -0.678 55.338 56.048 -0.053 0.000 1.352 57 H CB 1.117 30.854 29.762 -0.041 0.000 1.461 57 H HN 0.245 nan 8.280 nan 0.000 0.533 58 I N -1.057 119.595 120.570 0.136 0.000 2.783 58 I HA 0.223 4.393 4.170 0.000 0.000 0.312 58 I C 0.467 176.627 176.117 0.071 0.000 0.988 58 I CA -0.883 60.464 61.300 0.080 0.000 1.182 58 I CB 1.229 39.269 38.000 0.067 0.000 1.368 58 I HN 0.473 nan 8.210 nan 0.000 0.511 59 D N 1.642 122.071 120.400 0.048 0.000 2.203 59 D HA -0.198 4.443 4.640 0.000 0.000 0.199 59 D C 2.217 178.534 176.300 0.029 0.000 0.997 59 D CA 2.080 56.101 54.000 0.035 0.000 0.863 59 D CB -0.103 40.713 40.800 0.027 0.000 0.928 59 D HN 0.789 nan 8.370 nan 0.000 0.458 60 S N -0.261 115.461 115.700 0.036 0.000 2.481 60 S HA -0.087 4.383 4.470 0.000 0.000 0.231 60 S C 1.700 176.318 174.600 0.031 0.000 0.996 60 S CA 0.447 58.667 58.200 0.034 0.000 0.942 60 S CB -0.114 63.112 63.200 0.042 0.000 0.768 60 S HN 0.254 nan 8.310 nan 0.000 0.520 61 Q N 0.224 120.045 119.800 0.034 0.000 2.432 61 Q HA 0.155 4.495 4.340 0.000 0.000 0.205 61 Q C 1.520 177.493 176.000 -0.045 0.000 0.945 61 Q CA 0.218 56.026 55.803 0.010 0.000 0.924 61 Q CB 0.094 28.853 28.738 0.035 0.000 1.016 61 Q HN 0.332 nan 8.270 nan 0.000 0.503 62 K N 1.196 121.580 120.400 -0.026 0.000 2.026 62 K HA -0.122 4.198 4.320 0.000 0.000 0.208 62 K C 1.690 178.268 176.600 -0.036 0.000 1.048 62 K CA 1.302 57.565 56.287 -0.041 0.000 0.929 62 K CB -0.084 32.407 32.500 -0.016 0.000 0.713 62 K HN 0.137 nan 8.250 nan 0.000 0.439 63 K N 0.245 120.636 120.400 -0.016 0.000 2.103 63 K HA 0.049 4.369 4.320 0.000 0.000 0.204 63 K C 2.120 178.714 176.600 -0.010 0.000 1.052 63 K CA 0.847 57.128 56.287 -0.009 0.000 0.945 63 K CB -0.032 32.468 32.500 0.000 0.000 0.722 63 K HN 0.093 nan 8.250 nan 0.000 0.443 64 A N 1.407 124.221 122.820 -0.009 0.000 1.933 64 A HA -0.136 4.185 4.320 0.000 0.000 0.218 64 A C 2.035 179.611 177.584 -0.015 0.000 1.175 64 A CA 1.189 53.224 52.037 -0.003 0.000 0.628 64 A CB -0.506 18.500 19.000 0.011 0.000 0.814 64 A HN 0.162 nan 8.150 nan 0.000 0.444 65 I N -0.225 120.317 120.570 -0.046 0.000 2.179 65 I HA -0.216 3.954 4.170 0.000 0.000 0.242 65 I C 2.391 178.490 176.117 -0.030 0.000 1.088 65 I CA 1.258 62.520 61.300 -0.064 0.000 1.357 65 I CB -0.341 37.568 38.000 -0.152 0.000 1.051 65 I HN 0.281 nan 8.210 nan 0.000 0.409 66 E N 0.630 120.816 120.200 -0.023 0.000 2.077 66 E HA -0.254 4.096 4.350 0.000 0.000 0.193 66 E C 2.126 178.731 176.600 0.009 0.000 0.989 66 E CA 1.074 57.471 56.400 -0.005 0.000 0.800 66 E CB -0.483 29.215 29.700 -0.004 0.000 0.746 66 E HN 0.466 nan 8.360 nan 0.000 0.452 67 R N 0.453 120.956 120.500 0.006 0.000 2.073 67 R HA -0.122 4.218 4.340 0.000 0.000 0.234 67 R C 2.348 178.659 176.300 0.018 0.000 1.134 67 R CA 1.748 57.854 56.100 0.011 0.000 0.952 67 R CB -0.245 30.059 30.300 0.007 0.000 0.850 67 R HN 0.094 nan 8.270 nan 0.000 0.433 68 M N 1.072 120.682 119.600 0.017 0.000 2.279 68 M HA -0.098 4.382 4.480 0.000 0.000 0.264 68 M C 1.428 177.756 176.300 0.047 0.000 1.062 68 M CA 1.747 57.063 55.300 0.028 0.000 1.099 68 M CB 0.138 32.753 32.600 0.025 0.000 1.394 68 M HN 0.045 nan 8.290 nan 0.000 0.426 69 K N -0.261 120.170 120.400 0.052 0.000 2.103 69 K HA -0.091 4.229 4.320 0.000 0.000 0.204 69 K C 1.574 178.231 176.600 0.095 0.000 1.052 69 K CA 1.335 57.676 56.287 0.091 0.000 0.945 69 K CB -0.234 32.314 32.500 0.079 0.000 0.722 69 K HN 0.310 nan 8.250 nan 0.000 0.443 70 D N 0.448 120.880 120.400 0.053 0.000 2.116 70 D HA -0.147 4.493 4.640 0.000 0.000 0.193 70 D C 1.863 178.173 176.300 0.017 0.000 0.998 70 D CA 1.508 55.525 54.000 0.029 0.000 0.836 70 D CB -0.511 40.299 40.800 0.017 0.000 0.951 70 D HN 0.114 nan 8.370 nan 0.000 0.449 71 T N 1.072 115.642 114.554 0.026 0.000 2.684 71 T HA -0.089 4.261 4.350 0.000 0.000 0.267 71 T C 2.211 176.932 174.700 0.036 0.000 1.036 71 T CA 0.712 62.827 62.100 0.024 0.000 1.148 71 T CB -0.341 68.543 68.868 0.027 0.000 0.863 71 T HN 0.128 nan 8.240 nan 0.000 0.436 72 L N 0.390 121.655 121.223 0.070 0.000 2.093 72 L HA -0.030 4.310 4.340 0.000 0.000 0.208 72 L C 2.858 179.750 176.870 0.035 0.000 1.085 72 L CA 1.168 56.071 54.840 0.105 0.000 0.755 72 L CB -0.554 41.604 42.059 0.166 0.000 0.904 72 L HN 0.165 nan 8.230 nan 0.000 0.435 73 R N 0.539 120.975 120.500 -0.107 0.000 2.080 73 R HA -0.224 4.116 4.340 0.000 0.000 0.236 73 R C 2.309 178.487 176.300 -0.202 0.000 1.137 73 R CA 1.906 57.728 56.100 -0.463 0.000 0.943 73 R CB -0.287 29.773 30.300 -0.401 0.000 0.846 73 R HN 0.198 nan 8.270 nan 0.000 0.431 74 I N 0.821 121.336 120.570 -0.091 0.000 2.546 74 I HA -0.146 4.024 4.170 0.000 0.000 0.255 74 I C 1.590 177.686 176.117 -0.034 0.000 1.163 74 I CA 1.646 62.912 61.300 -0.057 0.000 1.457 74 I CB -0.282 37.697 38.000 -0.035 0.000 1.092 74 I HN 0.160 nan 8.210 nan 0.000 0.434 75 T N -0.409 114.145 114.554 0.000 0.000 2.777 75 T HA -0.214 4.136 4.350 0.000 0.000 0.266 75 T C 1.730 176.453 174.700 0.037 0.000 1.040 75 T CA 1.881 63.998 62.100 0.029 0.000 1.141 75 T CB -0.523 68.385 68.868 0.066 0.000 0.868 75 T HN 0.484 nan 8.240 nan 0.000 0.444 76 Y N 1.616 121.881 120.300 -0.059 0.000 2.163 76 Y HA 0.013 4.563 4.550 0.000 0.000 0.288 76 Y C 1.935 177.793 175.900 -0.069 0.000 1.136 76 Y CA 1.094 59.159 58.100 -0.058 0.000 1.147 76 Y CB -0.490 37.911 38.460 -0.099 0.000 0.987 76 Y HN 0.096 nan 8.280 nan 0.000 0.509 77 L N -0.200 120.890 121.223 -0.220 0.000 2.275 77 L HA -0.147 4.193 4.340 0.000 0.000 0.215 77 L C 2.209 178.939 176.870 -0.233 0.000 1.119 77 L CA 1.773 56.454 54.840 -0.266 0.000 0.790 77 L CB -0.596 41.400 42.059 -0.105 0.000 0.919 77 L HN 0.435 nan 8.230 nan 0.000 0.443 78 T N -5.080 109.373 114.554 -0.168 0.000 3.044 78 T HA 0.079 4.429 4.350 0.000 0.000 0.250 78 T C 0.656 175.286 174.700 -0.116 0.000 1.081 78 T CA -0.144 61.887 62.100 -0.114 0.000 1.040 78 T CB 0.100 68.928 68.868 -0.066 0.000 0.962 78 T HN 0.340 nan 8.240 nan 0.000 0.506 79 E N 1.105 121.208 120.200 -0.163 0.000 2.513 79 E HA -0.135 4.215 4.350 0.000 0.000 0.257 79 E C -0.892 175.683 176.600 -0.042 0.000 1.098 79 E CA 0.390 56.714 56.400 -0.127 0.000 0.752 79 E CB -2.357 27.272 29.700 -0.118 0.000 1.324 79 E HN 0.544 nan 8.360 nan 0.000 0.403 80 T N 1.293 115.834 114.554 -0.022 0.000 2.834 80 T HA 0.121 4.471 4.350 0.000 0.000 0.298 80 T C 0.455 175.179 174.700 0.040 0.000 0.966 80 T CA -0.165 61.938 62.100 0.005 0.000 1.141 80 T CB 1.076 69.947 68.868 0.004 0.000 0.905 80 T HN 0.173 nan 8.240 nan 0.000 0.535 81 K N 4.104 124.523 120.400 0.032 0.000 2.379 81 K HA 0.223 4.543 4.320 0.000 0.000 0.284 81 K C -0.474 176.148 176.600 0.036 0.000 1.044 81 K CA -0.339 55.972 56.287 0.040 0.000 0.974 81 K CB 0.217 32.727 32.500 0.016 0.000 0.962 81 K HN 0.543 nan 8.250 nan 0.000 0.474 82 I N 4.703 125.305 120.570 0.053 0.000 2.342 82 I HA -0.022 4.148 4.170 0.000 0.000 0.291 82 I C 1.048 177.141 176.117 -0.040 0.000 1.010 82 I CA -0.408 60.910 61.300 0.029 0.000 1.308 82 I CB 1.251 39.308 38.000 0.095 0.000 1.400 82 I HN 0.865 nan 8.210 nan 0.000 0.488 83 D N 6.239 126.617 120.400 -0.036 0.000 2.049 83 D HA -0.003 4.637 4.640 0.000 0.000 0.240 83 D C 0.546 176.801 176.300 -0.075 0.000 0.979 83 D CA 1.418 55.387 54.000 -0.052 0.000 0.915 83 D CB 0.355 41.133 40.800 -0.036 0.000 1.050 83 D HN 0.342 nan 8.370 nan 0.000 0.444 84 K N -0.642 119.720 120.400 -0.062 0.000 2.090 84 K HA 0.594 4.914 4.320 0.000 0.000 0.249 84 K C -0.667 175.881 176.600 -0.087 0.000 0.995 84 K CA -0.527 55.718 56.287 -0.070 0.000 0.914 84 K CB 1.560 34.025 32.500 -0.058 0.000 1.057 84 K HN 0.193 nan 8.250 nan 0.000 0.462 85 L N 1.230 122.386 121.223 -0.112 0.000 2.436 85 L HA 0.371 4.711 4.340 0.000 0.000 0.268 85 L C -1.098 175.676 176.870 -0.161 0.000 0.974 85 L CA -1.005 53.729 54.840 -0.176 0.000 0.826 85 L CB 1.974 43.817 42.059 -0.360 0.000 1.291 85 L HN 0.712 nan 8.230 nan 0.000 0.406 86 c N 5.119 123.609 118.600 -0.184 0.000 2.295 86 c HA 0.812 5.382 4.570 0.000 0.000 0.331 86 c C -0.049 173.872 174.090 -0.282 0.000 1.280 86 c CA -0.380 55.827 56.329 -0.203 0.000 1.746 86 c CB 0.256 42.629 42.510 -0.227 0.000 2.328 86 c HN 0.589 nan 8.230 nan 0.000 0.521 87 V N 4.412 124.197 119.914 -0.214 0.000 2.760 87 V HA 0.621 4.741 4.120 0.000 0.000 0.309 87 V C -0.682 175.384 176.094 -0.046 0.000 1.077 87 V CA -0.891 61.331 62.300 -0.130 0.000 0.910 87 V CB 1.366 33.193 31.823 0.006 0.000 1.008 87 V HN 0.939 nan 8.190 nan 0.000 0.424 88 W N 3.974 125.315 121.300 0.068 0.000 2.304 88 W HA 0.262 4.922 4.660 0.000 0.000 0.313 88 W C 0.727 177.312 176.519 0.111 0.000 1.323 88 W CA 0.112 57.504 57.345 0.078 0.000 1.223 88 W CB 1.110 30.602 29.460 0.053 0.000 1.237 88 W HN 1.033 nan 8.180 nan 0.000 0.535 89 N N 0.949 119.836 118.700 0.311 0.000 2.398 89 N HA -0.160 4.580 4.740 0.000 0.000 0.188 89 N C 0.477 176.103 175.510 0.192 0.000 1.122 89 N CA 0.207 53.403 53.050 0.243 0.000 0.866 89 N CB -0.389 38.222 38.487 0.206 0.000 0.970 89 N HN 0.243 nan 8.380 nan 0.000 0.462 90 N N 0.230 119.050 118.700 0.200 0.000 2.322 90 N HA 0.058 4.798 4.740 0.000 0.000 0.216 90 N C -0.487 175.076 175.510 0.089 0.000 1.144 90 N CA 0.045 53.168 53.050 0.122 0.000 0.830 90 N CB 0.258 38.803 38.487 0.096 0.000 1.034 90 N HN -0.001 nan 8.380 nan 0.000 0.484 91 K N -0.331 120.136 120.400 0.111 0.000 2.480 91 K HA 0.552 4.872 4.320 0.000 0.000 0.258 91 K C -1.026 175.618 176.600 0.072 0.000 0.990 91 K CA -0.375 55.960 56.287 0.080 0.000 0.857 91 K CB 1.928 34.489 32.500 0.101 0.000 1.384 91 K HN 0.130 nan 8.250 nan 0.000 0.446 92 T N 1.068 115.646 114.554 0.040 0.000 3.109 92 T HA 0.388 4.738 4.350 0.000 0.000 0.311 92 T C -2.541 172.155 174.700 -0.007 0.000 1.011 92 T CA -1.270 60.838 62.100 0.013 0.000 1.026 92 T CB 1.556 70.424 68.868 0.001 0.000 1.047 92 T HN 0.279 nan 8.240 nan 0.000 0.448 93 P HA 0.269 nan 4.420 nan 0.000 0.273 93 P C 0.041 177.358 177.300 0.028 0.000 1.250 93 P CA -0.630 62.436 63.100 -0.057 0.000 0.793 93 P CB 0.457 32.077 31.700 -0.134 0.000 1.011 94 N N -0.821 117.903 118.700 0.041 0.000 2.329 94 N HA 0.095 4.835 4.740 0.000 0.000 0.237 94 N C -0.063 175.637 175.510 0.316 0.000 1.258 94 N CA 0.266 53.457 53.050 0.234 0.000 0.866 94 N CB 0.155 38.867 38.487 0.374 0.000 1.102 94 N HN 0.268 nan 8.380 nan 0.000 0.440 95 S N 1.324 117.214 115.700 0.317 0.000 2.433 95 S HA 0.350 4.820 4.470 0.000 0.000 0.310 95 S C -0.170 174.609 174.600 0.298 0.000 1.097 95 S CA -0.765 57.629 58.200 0.322 0.000 1.103 95 S CB 0.175 63.614 63.200 0.398 0.000 0.992 95 S HN 0.291 nan 8.310 nan 0.000 0.469 96 I N 4.301 124.990 120.570 0.199 0.000 2.683 96 I HA 0.122 4.292 4.170 0.000 0.000 0.286 96 I C 1.179 177.342 176.117 0.076 0.000 1.175 96 I CA 0.223 61.562 61.300 0.064 0.000 1.429 96 I CB 0.953 38.969 38.000 0.027 0.000 1.371 96 I HN 0.804 nan 8.210 nan 0.000 0.569 97 A N 5.059 127.731 122.820 -0.246 0.000 2.108 97 A HA 0.801 5.121 4.320 0.000 0.000 0.206 97 A C 0.711 178.123 177.584 -0.287 0.000 1.212 97 A CA 0.731 52.461 52.037 -0.511 0.000 0.843 97 A CB 0.269 18.442 19.000 -1.378 0.000 0.902 97 A HN 0.851 nan 8.150 nan 0.000 0.477 98 A N -1.029 121.656 122.820 -0.224 0.000 2.581 98 A HA 0.585 4.905 4.320 0.000 0.000 0.294 98 A C -1.407 176.103 177.584 -0.123 0.000 1.035 98 A CA -0.111 51.836 52.037 -0.149 0.000 0.684 98 A CB 0.154 19.057 19.000 -0.162 0.000 1.282 98 A HN 0.788 nan 8.150 nan 0.000 0.417 99 I N 0.978 121.503 120.570 -0.076 0.000 2.865 99 I HA 0.790 4.960 4.170 0.000 0.000 0.302 99 I C -0.342 175.751 176.117 -0.040 0.000 1.140 99 I CA -0.336 60.931 61.300 -0.056 0.000 1.021 99 I CB 2.343 40.329 38.000 -0.023 0.000 1.233 99 I HN 1.125 nan 8.210 nan 0.000 0.427 100 S N 6.657 122.336 115.700 -0.035 0.000 2.548 100 S HA 0.777 5.247 4.470 0.000 0.000 0.286 100 S C -0.987 173.603 174.600 -0.017 0.000 1.098 100 S CA -0.828 57.356 58.200 -0.026 0.000 0.930 100 S CB 2.005 65.186 63.200 -0.031 0.000 1.070 100 S HN 0.633 nan 8.310 nan 0.000 0.480 101 M N 2.417 122.011 119.600 -0.011 0.000 2.457 101 M HA 0.564 5.044 4.480 0.000 0.000 0.300 101 M C -1.022 175.273 176.300 -0.008 0.000 1.141 101 M CA -0.423 54.874 55.300 -0.005 0.000 0.901 101 M CB 2.670 35.272 32.600 0.003 0.000 1.687 101 M HN 0.930 nan 8.290 nan 0.000 0.449 102 K N 0.777 121.171 120.400 -0.009 0.000 2.502 102 K HA 0.673 4.993 4.320 0.000 0.000 0.257 102 K C -1.541 175.054 176.600 -0.008 0.000 0.938 102 K CA -1.009 55.273 56.287 -0.010 0.000 0.819 102 K CB 1.960 34.453 32.500 -0.012 0.000 1.333 102 K HN 0.440 nan 8.250 nan 0.000 0.434 103 N N 0.000 118.695 118.700 -0.008 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 103 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667