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 1mqk_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIELTQTPVS LSASVGETVT ITcRASENIY SYLAWYQQKQ GKSPQFLVYN DATA SEQUENCE AKTLGEGVPS RFSGSGSGTQ FSLKINSLLP EDFGSYYcQH HYGTPPLTFG DATA SEQUENCE GGTKLEIKR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.319 176.300 0.032 0.000 2.045 1 D CA 0.000 54.021 54.000 0.034 0.000 0.868 1 D CB 0.000 40.819 40.800 0.032 0.000 0.688 2 I N 3.332 123.927 120.570 0.041 0.000 2.471 2 I HA 0.193 4.371 4.170 0.013 0.000 0.286 2 I C 0.722 176.851 176.117 0.019 0.000 1.079 2 I CA 0.152 61.461 61.300 0.014 0.000 1.398 2 I CB 0.621 38.612 38.000 -0.014 0.000 1.403 2 I HN 0.156 nan 8.210 nan 0.000 0.530 3 E N 7.385 127.592 120.200 0.012 0.000 2.183 3 E HA 0.621 4.979 4.350 0.013 0.000 0.271 3 E C -1.702 174.910 176.600 0.020 0.000 0.919 3 E CA -0.724 55.692 56.400 0.026 0.000 0.781 3 E CB 1.581 31.299 29.700 0.031 0.000 1.140 3 E HN 0.509 nan 8.360 nan 0.000 0.402 4 L N 3.486 124.730 121.223 0.035 0.000 2.313 4 L HA 0.432 4.780 4.340 0.013 0.000 0.283 4 L C -0.580 176.326 176.870 0.060 0.000 1.013 4 L CA -0.767 54.094 54.840 0.034 0.000 0.816 4 L CB 2.090 44.160 42.059 0.019 0.000 1.236 4 L HN 0.667 nan 8.230 nan 0.000 0.419 5 T N 2.641 117.233 114.554 0.063 0.000 2.786 5 T HA 0.372 4.729 4.350 0.013 0.000 0.283 5 T C -0.446 174.309 174.700 0.091 0.000 0.992 5 T CA -0.527 61.617 62.100 0.073 0.000 0.954 5 T CB 1.518 70.423 68.868 0.062 0.000 0.934 5 T HN 0.471 nan 8.240 nan 0.000 0.440 6 Q N 1.969 121.830 119.800 0.101 0.000 2.282 6 Q HA 0.659 5.007 4.340 0.013 0.000 0.260 6 Q C -0.304 175.762 176.000 0.110 0.000 0.964 6 Q CA -0.778 55.102 55.803 0.128 0.000 0.880 6 Q CB 1.786 30.608 28.738 0.141 0.000 1.286 6 Q HN 0.809 nan 8.270 nan 0.000 0.445 7 T N -0.899 113.726 114.554 0.118 0.000 2.900 7 T HA 0.626 4.984 4.350 0.013 0.000 0.303 7 T C -2.789 171.961 174.700 0.083 0.000 1.142 7 T CA -1.991 60.160 62.100 0.085 0.000 1.007 7 T CB 1.839 70.748 68.868 0.068 0.000 1.156 7 T HN 0.259 nan 8.240 nan 0.000 0.490 8 P HA 0.287 nan 4.420 nan 0.000 0.276 8 P C 0.990 178.323 177.300 0.056 0.000 1.261 8 P CA -0.576 62.554 63.100 0.049 0.000 0.800 8 P CB 0.761 32.483 31.700 0.036 0.000 1.066 9 V N -0.426 119.518 119.914 0.050 0.000 2.427 9 V HA -0.092 4.036 4.120 0.013 0.000 0.248 9 V C 1.287 177.409 176.094 0.047 0.000 1.051 9 V CA 2.279 64.608 62.300 0.048 0.000 1.048 9 V CB -0.794 31.055 31.823 0.044 0.000 0.666 9 V HN 0.837 nan 8.190 nan 0.000 0.456 10 S N -0.887 114.841 115.700 0.047 0.000 2.556 10 S HA 0.756 5.234 4.470 0.013 0.000 0.271 10 S C -1.384 173.247 174.600 0.051 0.000 1.135 10 S CA -0.686 57.546 58.200 0.054 0.000 0.858 10 S CB 2.697 65.929 63.200 0.053 0.000 1.114 10 S HN 0.100 nan 8.310 nan 0.000 0.468 11 L N 1.611 122.872 121.223 0.063 0.000 2.472 11 L HA 0.822 5.170 4.340 0.013 0.000 0.260 11 L C -0.708 176.213 176.870 0.086 0.000 0.963 11 L CA 0.018 54.892 54.840 0.056 0.000 0.829 11 L CB 2.328 44.409 42.059 0.036 0.000 1.348 11 L HN 1.126 nan 8.230 nan 0.000 0.408 12 S N 3.002 118.749 115.700 0.078 0.000 2.501 12 S HA 1.037 5.514 4.470 0.013 0.000 0.301 12 S C -0.621 174.047 174.600 0.114 0.000 1.096 12 S CA 0.063 58.326 58.200 0.105 0.000 1.063 12 S CB 1.880 65.117 63.200 0.062 0.000 1.042 12 S HN 1.345 nan 8.310 nan 0.000 0.494 13 A N 1.667 124.602 122.820 0.192 0.000 2.609 13 A HA 0.847 5.175 4.320 0.013 0.000 0.291 13 A C -0.214 177.508 177.584 0.231 0.000 1.096 13 A CA -0.608 51.537 52.037 0.179 0.000 0.684 13 A CB 1.016 20.111 19.000 0.158 0.000 1.282 13 A HN 1.652 nan 8.150 nan 0.000 0.412 14 S N -0.245 115.549 115.700 0.156 0.000 2.690 14 S HA 0.680 5.158 4.470 0.013 0.000 0.291 14 S C -0.003 174.723 174.600 0.210 0.000 1.138 14 S CA -0.639 57.645 58.200 0.140 0.000 1.013 14 S CB 1.162 64.396 63.200 0.057 0.000 1.053 14 S HN 1.207 nan 8.310 nan 0.000 0.539 15 V N 1.989 122.014 119.914 0.186 0.000 2.599 15 V HA 0.445 4.573 4.120 0.013 0.000 0.300 15 V C 1.667 177.805 176.094 0.073 0.000 1.034 15 V CA 1.575 63.974 62.300 0.166 0.000 1.115 15 V CB -0.200 31.698 31.823 0.126 0.000 0.934 15 V HN 1.500 nan 8.190 nan 0.000 0.485 16 G N 3.442 112.262 108.800 0.034 0.000 2.258 16 G HA2 -0.191 3.777 3.960 0.013 0.000 0.233 16 G HA3 -0.191 3.777 3.960 0.013 0.000 0.233 16 G C 0.141 175.028 174.900 -0.023 0.000 1.006 16 G CA 0.125 45.223 45.100 -0.002 0.000 0.620 16 G HN 0.650 nan 8.290 nan 0.000 0.511 17 E N 0.896 121.089 120.200 -0.012 0.000 2.392 17 E HA 0.457 4.815 4.350 0.013 0.000 0.259 17 E C -0.182 176.369 176.600 -0.081 0.000 1.108 17 E CA 0.458 56.837 56.400 -0.034 0.000 0.916 17 E CB 0.554 30.249 29.700 -0.008 0.000 0.989 17 E HN 0.144 nan 8.360 nan 0.000 0.432 18 T N 1.426 115.927 114.554 -0.089 0.000 2.794 18 T HA 0.421 4.779 4.350 0.013 0.000 0.280 18 T C -0.467 174.157 174.700 -0.125 0.000 0.987 18 T CA -0.721 61.304 62.100 -0.126 0.000 0.993 18 T CB 0.924 69.725 68.868 -0.110 0.000 0.939 18 T HN 0.333 nan 8.240 nan 0.000 0.449 19 V N 0.966 120.779 119.914 -0.169 0.000 3.040 19 V HA 0.943 5.071 4.120 0.013 0.000 0.312 19 V C -0.569 175.412 176.094 -0.187 0.000 1.115 19 V CA -0.763 61.443 62.300 -0.157 0.000 0.998 19 V CB 2.258 33.980 31.823 -0.169 0.000 1.042 19 V HN 0.787 nan 8.190 nan 0.000 0.433 20 T N 4.597 119.061 114.554 -0.150 0.000 2.886 20 T HA 0.737 5.095 4.350 0.013 0.000 0.292 20 T C -0.435 174.191 174.700 -0.123 0.000 1.012 20 T CA -0.246 61.763 62.100 -0.151 0.000 0.982 20 T CB 1.353 70.162 68.868 -0.099 0.000 1.018 20 T HN 1.115 nan 8.240 nan 0.000 0.451 21 I N -0.530 119.947 120.570 -0.154 0.000 2.608 21 I HA 0.816 4.994 4.170 0.013 0.000 0.295 21 I C -0.805 175.356 176.117 0.073 0.000 1.049 21 I CA -0.707 60.557 61.300 -0.059 0.000 1.063 21 I CB 2.443 40.382 38.000 -0.100 0.000 1.248 21 I HN 0.378 nan 8.210 nan 0.000 0.424 22 T N 4.228 118.896 114.554 0.190 0.000 2.885 22 T HA 0.481 4.839 4.350 0.013 0.000 0.285 22 T C -1.025 173.889 174.700 0.357 0.000 1.019 22 T CA -0.357 61.905 62.100 0.269 0.000 1.010 22 T CB 1.438 70.394 68.868 0.148 0.000 1.022 22 T HN 0.709 nan 8.240 nan 0.000 0.466 23 c N 2.910 121.744 118.600 0.390 0.000 2.397 23 c HA 0.606 5.184 4.570 0.013 0.000 0.325 23 c C -0.066 174.173 174.090 0.248 0.000 1.201 23 c CA -0.778 55.693 56.329 0.236 0.000 1.377 23 c CB 0.475 42.994 42.510 0.015 0.000 2.038 23 c HN 0.829 nan 8.230 nan 0.000 0.457 24 R N 2.347 122.945 120.500 0.163 0.000 2.514 24 R HA 0.736 5.084 4.340 0.013 0.000 0.301 24 R C -0.411 175.955 176.300 0.111 0.000 0.962 24 R CA -0.225 55.963 56.100 0.148 0.000 0.882 24 R CB 1.808 32.161 30.300 0.088 0.000 1.143 24 R HN 0.788 nan 8.270 nan 0.000 0.452 25 A N 0.943 123.836 122.820 0.122 0.000 2.303 25 A HA 0.267 4.594 4.320 0.013 0.000 0.317 25 A C 1.018 178.613 177.584 0.018 0.000 1.149 25 A CA -0.561 51.506 52.037 0.050 0.000 0.822 25 A CB 1.073 20.102 19.000 0.048 0.000 1.131 25 A HN 0.877 nan 8.150 nan 0.000 0.493 26 S N 0.519 116.217 115.700 -0.003 0.000 2.453 26 S HA -0.004 4.474 4.470 0.013 0.000 0.231 26 S C 0.503 175.093 174.600 -0.017 0.000 1.005 26 S CA 1.022 59.220 58.200 -0.004 0.000 0.949 26 S CB -0.449 62.752 63.200 0.001 0.000 0.774 26 S HN 0.923 nan 8.310 nan 0.000 0.510 27 E N 0.062 120.242 120.200 -0.034 0.000 2.449 27 E HA 0.396 4.754 4.350 0.013 0.000 0.278 27 E C -1.393 175.158 176.600 -0.080 0.000 0.992 27 E CA -1.202 55.169 56.400 -0.048 0.000 0.807 27 E CB 0.251 29.931 29.700 -0.034 0.000 1.350 27 E HN -0.045 nan 8.360 nan 0.000 0.462 28 N N 1.174 119.801 118.700 -0.122 0.000 2.411 28 N HA 0.020 4.768 4.740 0.013 0.000 0.261 28 N C 0.347 175.721 175.510 -0.225 0.000 1.248 28 N CA 0.189 53.102 53.050 -0.227 0.000 0.885 28 N CB 0.317 38.583 38.487 -0.368 0.000 1.062 28 N HN 0.624 nan 8.380 nan 0.000 0.471 29 I N 0.833 121.314 120.570 -0.148 0.000 3.947 29 I HA 0.257 4.434 4.170 0.013 0.000 0.327 29 I C -0.332 175.914 176.117 0.215 0.000 1.519 29 I CA -0.604 60.705 61.300 0.014 0.000 1.122 29 I CB -0.322 37.572 38.000 -0.176 0.000 1.146 29 I HN 0.385 nan 8.210 nan 0.000 0.442 30 Y N 1.677 122.032 120.300 0.091 0.000 2.877 30 Y HA -0.431 4.126 4.550 0.013 0.000 0.467 30 Y C 1.883 177.800 175.900 0.029 0.000 1.184 30 Y CA 1.912 60.012 58.100 0.000 0.000 2.567 30 Y CB -1.614 36.791 38.460 -0.092 0.000 1.217 30 Y HN 0.425 nan 8.280 nan 0.000 0.629 31 S N -1.547 114.121 115.700 -0.054 0.000 2.593 31 S HA 0.293 4.771 4.470 0.013 0.000 0.236 31 S C -0.406 174.112 174.600 -0.137 0.000 0.991 31 S CA -0.194 57.983 58.200 -0.038 0.000 0.963 31 S CB -0.255 62.851 63.200 -0.158 0.000 0.865 31 S HN 0.390 nan 8.310 nan 0.000 0.488 32 Y N 2.562 122.873 120.300 0.019 0.000 2.830 32 Y HA 0.519 5.076 4.550 0.012 0.000 0.371 32 Y C 0.170 175.966 175.900 -0.173 0.000 1.246 32 Y CA -1.048 56.910 58.100 -0.237 0.000 1.890 32 Y CB -0.094 38.203 38.460 -0.272 0.000 1.995 32 Y HN 0.282 nan 8.280 nan 0.000 0.430 33 L N 1.565 122.803 121.223 0.024 0.000 2.362 33 L HA 0.858 5.206 4.340 0.013 0.000 0.275 33 L C -0.588 176.347 176.870 0.108 0.000 0.998 33 L CA -0.566 54.182 54.840 -0.153 0.000 0.820 33 L CB 1.464 42.986 42.059 -0.895 0.000 1.270 33 L HN 0.324 nan 8.230 nan 0.000 0.415 34 A N 4.293 127.151 122.820 0.064 0.000 2.354 34 A HA 0.809 5.137 4.320 0.013 0.000 0.321 34 A C -1.963 175.479 177.584 -0.236 0.000 1.125 34 A CA -0.502 51.527 52.037 -0.014 0.000 0.799 34 A CB 1.026 20.049 19.000 0.039 0.000 1.293 34 A HN 0.744 nan 8.150 nan 0.000 0.452 35 W N -0.436 120.730 121.300 -0.223 0.000 2.819 35 W HA 0.668 5.334 4.660 0.010 0.000 0.337 35 W C -1.379 174.865 176.519 -0.457 0.000 1.077 35 W CA 0.011 57.270 57.345 -0.143 0.000 1.226 35 W CB 1.628 31.074 29.460 -0.024 0.000 1.419 35 W HN 0.600 nan 8.180 nan 0.000 0.502 36 Y N 1.002 121.602 120.300 0.500 0.000 2.512 36 Y HA 0.405 4.961 4.550 0.011 0.000 0.348 36 Y C -0.101 175.956 175.900 0.262 0.000 0.990 36 Y CA -1.382 56.923 58.100 0.342 0.000 1.033 36 Y CB 2.178 40.831 38.460 0.320 0.000 1.259 36 Y HN 0.310 nan 8.280 nan 0.000 0.461 37 Q N 2.375 122.283 119.800 0.180 0.000 2.309 37 Q HA 0.423 4.771 4.340 0.013 0.000 0.264 37 Q C -1.500 174.482 176.000 -0.030 0.000 1.008 37 Q CA -0.926 54.764 55.803 -0.188 0.000 0.853 37 Q CB 2.028 30.606 28.738 -0.266 0.000 1.314 37 Q HN 0.808 nan 8.270 nan 0.000 0.448 38 Q N 3.336 123.088 119.800 -0.081 0.000 2.320 38 Q HA 0.328 4.676 4.340 0.013 0.000 0.268 38 Q C -1.400 174.591 176.000 -0.016 0.000 1.023 38 Q CA -0.485 55.328 55.803 0.017 0.000 0.744 38 Q CB 1.369 30.183 28.738 0.126 0.000 1.246 38 Q HN 0.500 nan 8.270 nan 0.000 0.462 39 K N 1.966 122.367 120.400 0.001 0.000 2.154 39 K HA 0.096 4.424 4.320 0.013 0.000 0.264 39 K C -0.195 176.428 176.600 0.038 0.000 1.008 39 K CA -0.435 55.869 56.287 0.027 0.000 0.937 39 K CB 0.874 33.398 32.500 0.039 0.000 1.002 39 K HN 0.568 nan 8.250 nan 0.000 0.469 40 Q N 0.806 120.636 119.800 0.050 0.000 2.269 40 Q HA -0.080 4.268 4.340 0.013 0.000 0.300 40 Q C 0.538 176.558 176.000 0.032 0.000 1.070 40 Q CA 1.246 57.075 55.803 0.044 0.000 0.957 40 Q CB 0.007 28.773 28.738 0.047 0.000 1.131 40 Q HN 0.867 nan 8.270 nan 0.000 0.377 41 G N 3.293 112.108 108.800 0.025 0.000 2.184 41 G HA2 -0.267 3.701 3.960 0.013 0.000 0.264 41 G HA3 -0.267 3.701 3.960 0.013 0.000 0.264 41 G C -0.237 174.671 174.900 0.013 0.000 0.975 41 G CA 0.557 45.667 45.100 0.017 0.000 0.642 41 G HN 0.577 nan 8.290 nan 0.000 0.536 42 K N 0.080 120.489 120.400 0.015 0.000 2.346 42 K HA 0.662 4.989 4.320 0.013 0.000 0.238 42 K C 0.553 177.154 176.600 0.002 0.000 1.039 42 K CA -0.136 56.158 56.287 0.011 0.000 0.861 42 K CB 1.535 34.047 32.500 0.019 0.000 1.278 42 K HN 0.331 nan 8.250 nan 0.000 0.460 43 S N 0.725 116.423 115.700 -0.002 0.000 2.603 43 S HA 0.308 4.786 4.470 0.013 0.000 0.268 43 S C -2.460 172.141 174.600 0.002 0.000 1.317 43 S CA -1.165 57.026 58.200 -0.016 0.000 1.012 43 S CB 0.235 63.424 63.200 -0.019 0.000 0.926 43 S HN 0.254 nan 8.310 nan 0.000 0.539 44 P HA 0.186 nan 4.420 nan 0.000 0.269 44 P C -0.824 176.542 177.300 0.109 0.000 1.215 44 P CA -0.270 62.855 63.100 0.041 0.000 0.780 44 P CB 0.238 31.904 31.700 -0.056 0.000 0.898 45 Q N 1.470 121.386 119.800 0.193 0.000 2.375 45 Q HA 0.485 4.833 4.340 0.013 0.000 0.271 45 Q C -1.228 174.990 176.000 0.363 0.000 1.074 45 Q CA -0.899 55.038 55.803 0.223 0.000 0.808 45 Q CB 1.225 30.033 28.738 0.117 0.000 1.327 45 Q HN 0.205 nan 8.270 nan 0.000 0.441 46 F N 3.152 123.210 119.950 0.179 0.000 2.504 46 F HA 0.200 4.733 4.527 0.010 0.000 0.369 46 F C -0.300 175.466 175.800 -0.058 0.000 1.082 46 F CA -0.189 57.847 58.000 0.060 0.000 1.216 46 F CB 0.473 39.521 39.000 0.079 0.000 1.108 46 F HN 0.730 nan 8.300 nan 0.000 0.554 47 L N 4.570 125.523 121.223 -0.449 0.000 2.519 47 L HA 0.308 4.656 4.340 0.013 0.000 0.194 47 L C -0.509 176.003 176.870 -0.596 0.000 1.072 47 L CA 0.185 54.743 54.840 -0.469 0.000 0.845 47 L CB 0.284 42.154 42.059 -0.315 0.000 1.138 47 L HN 0.318 nan 8.230 nan 0.000 0.487 48 V N -0.701 118.868 119.914 -0.575 0.000 2.971 48 V HA 0.389 4.517 4.120 0.013 0.000 0.309 48 V C -1.454 174.524 176.094 -0.192 0.000 1.130 48 V CA -0.766 61.347 62.300 -0.311 0.000 0.964 48 V CB 2.020 33.846 31.823 0.005 0.000 1.029 48 V HN 0.227 nan 8.190 nan 0.000 0.427 49 Y N 1.155 121.349 120.300 -0.177 0.000 2.609 49 Y HA 0.676 5.234 4.550 0.012 0.000 0.342 49 Y C 0.183 176.190 175.900 0.177 0.000 1.058 49 Y CA -1.764 56.336 58.100 -0.000 0.000 1.055 49 Y CB 1.032 39.507 38.460 0.025 0.000 1.292 49 Y HN 0.504 nan 8.280 nan 0.000 0.476 50 N N 0.522 119.514 118.700 0.487 0.000 2.725 50 N HA -0.270 4.477 4.740 0.013 0.000 0.249 50 N C 0.833 176.397 175.510 0.089 0.000 1.103 50 N CA 1.653 54.850 53.050 0.244 0.000 0.707 50 N CB -1.267 37.249 38.487 0.048 0.000 1.043 50 N HN 1.744 nan 8.380 nan 0.000 0.553 51 A N -1.148 121.769 122.820 0.163 0.000 3.275 51 A HA -0.381 3.947 4.320 0.013 0.000 0.241 51 A C 1.414 179.102 177.584 0.173 0.000 0.607 51 A CA 2.513 54.681 52.037 0.219 0.000 1.181 51 A CB -1.395 17.802 19.000 0.328 0.000 1.304 51 A HN 0.755 nan 8.150 nan 0.000 0.682 52 K N -1.809 118.612 120.400 0.035 0.000 2.517 52 K HA 0.311 4.639 4.320 0.013 0.000 0.210 52 K C -0.159 176.376 176.600 -0.107 0.000 1.166 52 K CA 0.724 57.002 56.287 -0.015 0.000 1.030 52 K CB 0.501 32.996 32.500 -0.008 0.000 0.974 52 K HN 0.319 nan 8.250 nan 0.000 0.585 53 T N 2.917 117.324 114.554 -0.246 0.000 2.744 53 T HA 0.359 4.717 4.350 0.013 0.000 0.291 53 T C -0.050 174.476 174.700 -0.290 0.000 0.957 53 T CA -0.568 61.324 62.100 -0.347 0.000 1.002 53 T CB 1.051 69.480 68.868 -0.732 0.000 0.919 53 T HN 0.106 nan 8.240 nan 0.000 0.468 54 L N 2.726 123.859 121.223 -0.150 0.000 2.426 54 L HA 0.416 4.764 4.340 0.013 0.000 0.271 54 L C 1.454 178.284 176.870 -0.066 0.000 1.169 54 L CA -0.539 54.227 54.840 -0.123 0.000 0.836 54 L CB 0.281 42.300 42.059 -0.067 0.000 1.112 54 L HN 0.711 nan 8.230 nan 0.000 0.465 55 G N 1.474 110.169 108.800 -0.175 0.000 2.634 55 G HA2 0.230 4.198 3.960 0.013 0.000 0.255 55 G HA3 0.230 4.198 3.960 0.013 0.000 0.255 55 G C -0.289 174.630 174.900 0.032 0.000 1.205 55 G CA -0.529 44.535 45.100 -0.060 0.000 0.884 55 G HN 0.785 nan 8.290 nan 0.000 0.549 56 E N -1.212 119.053 120.200 0.108 0.000 2.360 56 E HA 0.434 4.792 4.350 0.013 0.000 0.269 56 E C 1.039 177.673 176.600 0.056 0.000 1.022 56 E CA 0.067 56.514 56.400 0.079 0.000 0.887 56 E CB 0.859 30.614 29.700 0.091 0.000 0.990 56 E HN 1.341 nan 8.360 nan 0.000 0.426 57 G N 1.836 110.661 108.800 0.041 0.000 2.199 57 G HA2 -0.275 3.693 3.960 0.013 0.000 0.254 57 G HA3 -0.275 3.693 3.960 0.013 0.000 0.254 57 G C 0.144 175.057 174.900 0.021 0.000 0.982 57 G CA 0.051 45.171 45.100 0.034 0.000 0.632 57 G HN 0.573 nan 8.290 nan 0.000 0.529 58 V N 3.427 123.339 119.914 -0.003 0.000 2.530 58 V HA 0.455 4.583 4.120 0.013 0.000 0.282 58 V C -0.864 175.259 176.094 0.048 0.000 1.048 58 V CA -1.129 61.153 62.300 -0.031 0.000 0.997 58 V CB 1.155 32.901 31.823 -0.128 0.000 0.987 58 V HN 0.284 nan 8.190 nan 0.000 0.477 59 P HA 0.119 nan 4.420 nan 0.000 0.272 59 P C 0.798 178.201 177.300 0.171 0.000 1.223 59 P CA -0.220 62.975 63.100 0.157 0.000 0.784 59 P CB 0.643 32.452 31.700 0.182 0.000 0.923 60 S N 1.792 117.542 115.700 0.083 0.000 2.507 60 S HA -0.170 4.308 4.470 0.013 0.000 0.235 60 S C 1.529 176.138 174.600 0.014 0.000 0.988 60 S CA 0.400 58.627 58.200 0.046 0.000 0.944 60 S CB -0.727 62.482 63.200 0.016 0.000 0.762 60 S HN 0.619 nan 8.310 nan 0.000 0.526 61 R N -0.128 120.359 120.500 -0.022 0.000 2.237 61 R HA 0.120 4.468 4.340 0.013 0.000 0.219 61 R C -0.382 175.748 176.300 -0.284 0.000 1.080 61 R CA 0.356 56.355 56.100 -0.168 0.000 0.995 61 R CB -0.553 29.599 30.300 -0.246 0.000 0.875 61 R HN 0.404 nan 8.270 nan 0.000 0.462 62 F N 1.935 121.825 119.950 -0.099 0.000 2.394 62 F HA 0.291 4.825 4.527 0.011 0.000 0.340 62 F C 0.431 176.150 175.800 -0.135 0.000 1.105 62 F CA -0.232 57.685 58.000 -0.138 0.000 1.124 62 F CB 1.690 40.615 39.000 -0.125 0.000 1.145 62 F HN 0.073 nan 8.300 nan 0.000 0.505 63 S N 1.085 116.783 115.700 -0.002 0.000 2.536 63 S HA 0.836 5.314 4.470 0.013 0.000 0.271 63 S C -0.707 173.846 174.600 -0.078 0.000 1.134 63 S CA -0.897 57.281 58.200 -0.037 0.000 0.897 63 S CB 1.488 64.658 63.200 -0.050 0.000 1.094 63 S HN 0.927 nan 8.310 nan 0.000 0.473 64 G N 0.740 109.512 108.800 -0.046 0.000 2.432 64 G HA2 0.749 4.717 3.960 0.013 0.000 0.331 64 G HA3 0.749 4.717 3.960 0.013 0.000 0.331 64 G C -0.489 174.444 174.900 0.054 0.000 1.170 64 G CA -0.481 44.620 45.100 0.002 0.000 0.943 64 G HN 1.571 nan 8.290 nan 0.000 0.483 65 S N -0.859 114.909 115.700 0.113 0.000 2.671 65 S HA 0.948 5.426 4.470 0.013 0.000 0.277 65 S C -0.090 174.601 174.600 0.151 0.000 1.165 65 S CA -0.018 58.239 58.200 0.095 0.000 0.822 65 S CB 1.634 64.848 63.200 0.023 0.000 1.150 65 S HN 2.611 nan 8.310 nan 0.000 0.479 66 G N -0.092 108.725 108.800 0.029 0.000 2.497 66 G HA2 0.453 4.421 3.960 0.013 0.000 0.686 66 G HA3 0.453 4.421 3.960 0.013 0.000 0.686 66 G C -0.560 174.183 174.900 -0.262 0.000 1.288 66 G CA 0.034 45.024 45.100 -0.184 0.000 0.899 66 G HN 2.400 nan 8.290 nan 0.000 0.608 67 S N -0.788 114.557 115.700 -0.592 0.000 2.567 67 S HA 0.985 5.463 4.470 0.013 0.000 0.270 67 S C 0.963 175.268 174.600 -0.491 0.000 1.152 67 S CA 0.747 58.716 58.200 -0.384 0.000 0.835 67 S CB 1.364 64.489 63.200 -0.125 0.000 1.115 67 S HN 3.167 nan 8.310 nan 0.000 0.459 68 G N 1.588 110.257 108.800 -0.218 0.000 3.127 68 G HA2 -0.283 3.685 3.960 0.013 0.000 0.280 68 G HA3 -0.283 3.685 3.960 0.013 0.000 0.280 68 G C 0.811 175.642 174.900 -0.115 0.000 1.491 68 G CA 1.192 46.171 45.100 -0.203 0.000 1.029 68 G HN 2.291 nan 8.290 nan 0.000 0.582 69 T N -1.995 112.444 114.554 -0.192 0.000 3.043 69 T HA 0.558 4.916 4.350 0.013 0.000 0.272 69 T C 0.528 175.172 174.700 -0.093 0.000 0.990 69 T CA 1.282 63.356 62.100 -0.044 0.000 0.897 69 T CB 0.864 69.703 68.868 -0.049 0.000 1.111 69 T HN 0.811 nan 8.240 nan 0.000 0.529 70 Q N 0.195 119.746 119.800 -0.414 0.000 2.310 70 Q HA 0.642 4.989 4.340 0.013 0.000 0.270 70 Q C -1.980 173.689 176.000 -0.552 0.000 1.025 70 Q CA -0.920 54.721 55.803 -0.270 0.000 0.772 70 Q CB 1.285 29.923 28.738 -0.168 0.000 1.253 70 Q HN 0.350 nan 8.270 nan 0.000 0.450 71 F N 0.427 120.434 119.950 0.094 0.000 2.588 71 F HA 0.637 5.173 4.527 0.014 0.000 0.314 71 F C -0.273 175.686 175.800 0.265 0.000 1.069 71 F CA -0.612 57.493 58.000 0.176 0.000 0.931 71 F CB 2.637 41.762 39.000 0.207 0.000 1.260 71 F HN 0.390 nan 8.300 nan 0.000 0.465 72 S N 1.899 117.848 115.700 0.416 0.000 2.564 72 S HA 0.744 5.221 4.470 0.013 0.000 0.274 72 S C -1.844 172.766 174.600 0.018 0.000 1.124 72 S CA -0.686 57.656 58.200 0.236 0.000 0.869 72 S CB 2.376 65.620 63.200 0.073 0.000 1.105 72 S HN 0.557 nan 8.310 nan 0.000 0.472 73 L N 2.010 123.011 121.223 -0.370 0.000 2.333 73 L HA 0.683 5.031 4.340 0.013 0.000 0.280 73 L C -0.670 175.952 176.870 -0.413 0.000 1.004 73 L CA -0.229 54.202 54.840 -0.682 0.000 0.820 73 L CB 1.322 42.487 42.059 -1.491 0.000 1.247 73 L HN 0.754 nan 8.230 nan 0.000 0.416 74 K N 5.273 125.496 120.400 -0.296 0.000 2.270 74 K HA 0.656 4.983 4.320 0.013 0.000 0.255 74 K C -1.438 174.981 176.600 -0.302 0.000 0.936 74 K CA -0.543 55.591 56.287 -0.255 0.000 0.809 74 K CB 1.218 33.614 32.500 -0.175 0.000 1.131 74 K HN 0.683 nan 8.250 nan 0.000 0.427 75 I N 3.517 123.867 120.570 -0.368 0.000 2.382 75 I HA 0.185 4.363 4.170 0.013 0.000 0.285 75 I C -0.564 175.327 176.117 -0.377 0.000 1.007 75 I CA -1.020 59.969 61.300 -0.518 0.000 1.142 75 I CB 1.433 39.047 38.000 -0.643 0.000 1.289 75 I HN 0.546 nan 8.210 nan 0.000 0.453 76 N N 4.350 122.849 118.700 -0.335 0.000 2.408 76 N HA 0.154 4.901 4.740 0.013 0.000 0.257 76 N C -0.092 175.294 175.510 -0.207 0.000 1.064 76 N CA 0.462 53.379 53.050 -0.222 0.000 0.952 76 N CB 0.813 39.201 38.487 -0.166 0.000 1.093 76 N HN 0.547 nan 8.380 nan 0.000 0.490 77 S N 2.217 117.820 115.700 -0.162 0.000 3.578 77 S HA -0.168 4.310 4.470 0.013 0.000 0.449 77 S C -0.011 174.505 174.600 -0.141 0.000 0.853 77 S CA -0.126 58.002 58.200 -0.120 0.000 1.348 77 S CB -1.348 61.800 63.200 -0.086 0.000 0.907 77 S HN 0.598 nan 8.310 nan 0.000 0.627 78 L N 2.906 124.030 121.223 -0.164 0.000 2.529 78 L HA 0.146 4.494 4.340 0.013 0.000 0.287 78 L C 0.884 177.710 176.870 -0.074 0.000 1.241 78 L CA 0.537 55.258 54.840 -0.199 0.000 0.857 78 L CB 0.200 42.111 42.059 -0.247 0.000 1.113 78 L HN 0.471 nan 8.230 nan 0.000 0.504 79 L N 3.839 125.028 121.223 -0.056 0.000 2.313 79 L HA 0.345 4.692 4.340 0.013 0.000 0.268 79 L C -1.559 175.427 176.870 0.194 0.000 1.010 79 L CA -1.777 53.101 54.840 0.063 0.000 0.814 79 L CB 1.562 43.647 42.059 0.044 0.000 1.304 79 L HN 0.341 nan 8.230 nan 0.000 0.441 80 P HA -0.173 nan 4.420 nan 0.000 0.216 80 P C 0.616 178.123 177.300 0.345 0.000 1.150 80 P CA 1.169 64.480 63.100 0.352 0.000 0.843 80 P CB 0.275 32.074 31.700 0.164 0.000 0.787 81 E N -0.989 119.333 120.200 0.203 0.000 2.472 81 E HA -0.113 4.245 4.350 0.013 0.000 0.200 81 E C 1.199 177.904 176.600 0.175 0.000 1.046 81 E CA 0.762 57.263 56.400 0.168 0.000 0.871 81 E CB -0.787 28.987 29.700 0.123 0.000 0.806 81 E HN 0.346 nan 8.360 nan 0.000 0.533 82 D N -0.503 119.978 120.400 0.136 0.000 2.333 82 D HA -0.010 4.638 4.640 0.013 0.000 0.208 82 D C -0.077 176.239 176.300 0.028 0.000 0.984 82 D CA 0.173 54.227 54.000 0.091 0.000 0.873 82 D CB 0.011 40.759 40.800 -0.088 0.000 0.935 82 D HN 0.135 nan 8.370 nan 0.000 0.521 83 F N 0.842 120.885 119.950 0.156 0.000 2.518 83 F HA 0.412 4.943 4.527 0.007 0.000 0.359 83 F C 1.644 177.514 175.800 0.116 0.000 1.118 83 F CA 0.775 58.861 58.000 0.144 0.000 1.287 83 F CB 0.926 39.977 39.000 0.086 0.000 1.132 83 F HN -0.016 nan 8.300 nan 0.000 0.587 84 G N 0.762 109.718 108.800 0.259 0.000 2.356 84 G HA2 0.263 4.231 3.960 0.013 0.000 0.266 84 G HA3 0.263 4.231 3.960 0.013 0.000 0.266 84 G C -1.627 173.311 174.900 0.063 0.000 1.312 84 G CA -0.966 44.196 45.100 0.103 0.000 0.922 84 G HN 0.578 nan 8.290 nan 0.000 0.480 85 S N -0.574 115.089 115.700 -0.061 0.000 2.501 85 S HA 0.792 5.269 4.470 0.013 0.000 0.301 85 S C -1.504 172.941 174.600 -0.259 0.000 1.096 85 S CA -0.256 57.899 58.200 -0.074 0.000 1.063 85 S CB 1.211 64.382 63.200 -0.048 0.000 1.042 85 S HN 0.458 nan 8.310 nan 0.000 0.494 86 Y N 1.098 121.353 120.300 -0.076 0.000 2.446 86 Y HA 0.564 5.127 4.550 0.020 0.000 0.345 86 Y C -0.879 175.018 175.900 -0.004 0.000 0.984 86 Y CA -0.766 57.401 58.100 0.112 0.000 1.058 86 Y CB 1.288 39.851 38.460 0.171 0.000 1.220 86 Y HN 0.580 nan 8.280 nan 0.000 0.455 87 Y N 1.306 121.919 120.300 0.522 0.000 2.462 87 Y HA 0.562 5.116 4.550 0.008 0.000 0.346 87 Y C -0.028 176.099 175.900 0.378 0.000 0.976 87 Y CA -1.397 56.954 58.100 0.419 0.000 1.044 87 Y CB 1.486 40.144 38.460 0.331 0.000 1.230 87 Y HN 0.767 nan 8.280 nan 0.000 0.455 88 c N 1.565 120.257 118.600 0.154 0.000 2.358 88 c HA 0.844 5.422 4.570 0.013 0.000 0.354 88 c C -0.627 173.475 174.090 0.021 0.000 1.183 88 c CA -0.592 55.536 56.329 -0.335 0.000 2.150 88 c CB 1.465 43.336 42.510 -1.065 0.000 2.361 88 c HN 0.888 nan 8.230 nan 0.000 0.535 89 Q N 0.551 120.304 119.800 -0.079 0.000 2.320 89 Q HA 0.253 4.601 4.340 0.013 0.000 0.272 89 Q C -1.563 174.419 176.000 -0.029 0.000 1.023 89 Q CA -0.194 55.555 55.803 -0.090 0.000 0.855 89 Q CB 1.603 30.287 28.738 -0.090 0.000 1.367 89 Q HN 1.080 nan 8.270 nan 0.000 0.406 90 H N 3.569 122.544 119.070 -0.158 0.000 2.878 90 H HA 0.085 4.649 4.556 0.013 0.000 0.290 90 H C -0.089 175.234 175.328 -0.009 0.000 1.065 90 H CA 0.359 56.356 56.048 -0.085 0.000 1.477 90 H CB 0.467 30.183 29.762 -0.078 0.000 1.484 90 H HN 0.758 nan 8.280 nan 0.000 0.504 91 H N 3.207 122.244 119.070 -0.055 0.000 2.486 91 H HA 0.155 4.720 4.556 0.014 0.000 0.284 91 H C -1.375 173.861 175.328 -0.153 0.000 1.103 91 H CA -0.634 55.356 56.048 -0.097 0.000 1.089 91 H CB -0.275 29.522 29.762 0.057 0.000 1.603 91 H HN 0.421 nan 8.280 nan 0.000 0.557 92 Y N 0.639 120.567 120.300 -0.621 0.000 2.477 92 Y HA 0.610 5.168 4.550 0.013 0.000 0.347 92 Y C 0.213 175.793 175.900 -0.532 0.000 0.981 92 Y CA 0.310 58.050 58.100 -0.601 0.000 1.033 92 Y CB 1.723 39.639 38.460 -0.906 0.000 1.245 92 Y HN 0.567 nan 8.280 nan 0.000 0.455 93 G N 1.876 110.256 108.800 -0.699 0.000 2.270 93 G HA2 0.110 4.078 3.960 0.013 0.000 0.268 93 G HA3 0.110 4.078 3.960 0.013 0.000 0.268 93 G C -1.482 173.219 174.900 -0.332 0.000 1.312 93 G CA -0.603 44.258 45.100 -0.398 0.000 1.050 93 G HN 0.614 nan 8.290 nan 0.000 0.474 94 T N 3.282 117.721 114.554 -0.192 0.000 2.767 94 T HA 0.650 5.008 4.350 0.013 0.000 0.284 94 T C -2.245 172.383 174.700 -0.121 0.000 0.973 94 T CA -0.529 61.481 62.100 -0.150 0.000 0.996 94 T CB 1.584 70.396 68.868 -0.094 0.000 0.927 94 T HN 0.494 nan 8.240 nan 0.000 0.456 95 P HA 0.251 nan 4.420 nan 0.000 0.269 95 P C -2.196 175.068 177.300 -0.059 0.000 1.215 95 P CA -1.123 61.921 63.100 -0.092 0.000 0.780 95 P CB -0.404 31.243 31.700 -0.090 0.000 0.898 96 P HA 0.274 nan 4.420 nan 0.000 0.274 96 P C -0.816 176.455 177.300 -0.048 0.000 1.231 96 P CA -0.012 63.066 63.100 -0.038 0.000 0.790 96 P CB 0.737 32.432 31.700 -0.009 0.000 0.951 97 L N 0.539 121.716 121.223 -0.075 0.000 2.286 97 L HA 0.610 4.958 4.340 0.013 0.000 0.265 97 L C 0.926 177.737 176.870 -0.098 0.000 1.012 97 L CA -0.800 53.978 54.840 -0.102 0.000 0.818 97 L CB 1.817 43.759 42.059 -0.195 0.000 1.337 97 L HN 0.450 nan 8.230 nan 0.000 0.438 98 T N -2.254 112.254 114.554 -0.077 0.000 2.925 98 T HA 0.680 5.037 4.350 0.013 0.000 0.285 98 T C -0.749 173.860 174.700 -0.153 0.000 1.021 98 T CA -0.451 61.632 62.100 -0.030 0.000 1.042 98 T CB 1.089 69.990 68.868 0.055 0.000 1.037 98 T HN 0.166 nan 8.240 nan 0.000 0.481 99 F N 0.381 120.360 119.950 0.047 0.000 2.492 99 F HA 0.655 5.192 4.527 0.017 0.000 0.327 99 F C 1.250 177.099 175.800 0.082 0.000 1.079 99 F CA -0.601 57.437 58.000 0.062 0.000 0.967 99 F CB 1.685 40.705 39.000 0.034 0.000 1.169 99 F HN 1.000 nan 8.300 nan 0.000 0.472 100 G N 0.292 109.271 108.800 0.299 0.000 2.636 100 G HA2 0.356 4.323 3.960 0.013 0.000 0.246 100 G HA3 0.356 4.323 3.960 0.013 0.000 0.246 100 G C 0.949 176.033 174.900 0.307 0.000 1.216 100 G CA -0.208 45.030 45.100 0.229 0.000 0.854 100 G HN 0.951 nan 8.290 nan 0.000 0.572 101 G N -1.117 107.807 108.800 0.208 0.000 2.744 101 G HA2 0.486 4.454 3.960 0.013 0.000 0.211 101 G HA3 0.486 4.454 3.960 0.013 0.000 0.211 101 G C 0.962 175.957 174.900 0.158 0.000 1.143 101 G CA 0.889 46.105 45.100 0.193 0.000 0.788 101 G HN 1.954 nan 8.290 nan 0.000 0.534 102 G N -1.716 107.117 108.800 0.054 0.000 2.712 102 G HA2 0.150 4.118 3.960 0.013 0.000 0.686 102 G HA3 0.150 4.118 3.960 0.013 0.000 0.686 102 G C -0.612 174.221 174.900 -0.112 0.000 1.181 102 G CA -0.394 44.515 45.100 -0.319 0.000 0.762 102 G HN 0.582 nan 8.290 nan 0.000 0.641 103 T N 1.759 116.253 114.554 -0.101 0.000 2.840 103 T HA 0.548 4.906 4.350 0.013 0.000 0.287 103 T C 0.107 174.840 174.700 0.054 0.000 0.991 103 T CA -0.584 61.535 62.100 0.032 0.000 0.964 103 T CB 1.666 70.600 68.868 0.109 0.000 0.954 103 T HN 0.704 nan 8.240 nan 0.000 0.438 104 K N 3.318 123.755 120.400 0.061 0.000 2.234 104 K HA 0.522 4.850 4.320 0.013 0.000 0.277 104 K C -0.964 175.720 176.600 0.139 0.000 1.038 104 K CA -0.823 55.521 56.287 0.095 0.000 0.888 104 K CB 0.592 33.136 32.500 0.073 0.000 1.091 104 K HN 0.305 nan 8.250 nan 0.000 0.467 105 L N 4.530 125.877 121.223 0.205 0.000 2.272 105 L HA 0.348 4.696 4.340 0.013 0.000 0.289 105 L C -0.994 176.094 176.870 0.364 0.000 1.032 105 L CA 0.267 55.244 54.840 0.227 0.000 0.810 105 L CB 1.073 43.240 42.059 0.179 0.000 1.205 105 L HN 0.689 nan 8.230 nan 0.000 0.422 106 E N 4.347 124.747 120.200 0.334 0.000 2.244 106 E HA 0.370 4.728 4.350 0.013 0.000 0.266 106 E C -0.827 175.856 176.600 0.139 0.000 0.914 106 E CA -1.009 55.535 56.400 0.240 0.000 0.794 106 E CB 2.882 32.643 29.700 0.102 0.000 1.210 106 E HN 0.606 nan 8.360 nan 0.000 0.414 107 I N 2.096 122.481 120.570 -0.308 0.000 2.556 107 I HA 0.024 4.202 4.170 0.013 0.000 0.284 107 I C 0.027 176.031 176.117 -0.188 0.000 1.114 107 I CA -0.057 60.914 61.300 -0.549 0.000 1.418 107 I CB 0.295 37.732 38.000 -0.937 0.000 1.394 107 I HN 0.370 nan 8.210 nan 0.000 0.552 108 K N 6.834 127.179 120.400 -0.092 0.000 2.416 108 K HA 0.554 4.881 4.320 0.013 0.000 0.283 108 K C -0.330 176.241 176.600 -0.048 0.000 1.037 108 K CA 0.268 56.537 56.287 -0.031 0.000 0.995 108 K CB 0.496 33.000 32.500 0.007 0.000 0.938 108 K HN 0.800 nan 8.250 nan 0.000 0.475 109 R N 0.000 120.480 120.500 -0.034 0.000 2.786 109 R HA 0.000 4.348 4.340 0.013 0.000 0.208 109 R CA 0.000 nan 56.100 nan 0.000 0.921 109 R CB 0.000 nan 30.300 nan 0.000 0.687 109 R HN 0.000 nan 8.270 nan 0.000 0.535