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 2i2p_1_J DATA FIRST_RESID 5 DATA SEQUENCE RIRIRLKAFD HRLIDQATAE IVETAKRTGA QVRGPIPLPT RKERFTVLIS DATA SEQUENCE PHVNKDARDQ YEIRTHLRLV DIVEPTEKTV DALMRLDLAA GVDVQISL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.301 176.300 0.001 0.000 0.893 5 R CA 0.000 56.101 56.100 0.001 0.000 0.921 5 R CB 0.000 30.301 30.300 0.002 0.000 0.687 6 I N 1.774 122.345 120.570 0.002 0.000 2.610 6 I HA 0.400 4.570 4.170 0.000 0.000 0.289 6 I C -0.701 175.417 176.117 0.002 0.000 1.163 6 I CA -0.938 60.363 61.300 0.002 0.000 1.044 6 I CB 2.202 40.203 38.000 0.001 0.000 1.251 6 I HN 0.355 nan 8.210 nan 0.000 0.424 7 R N 5.986 126.488 120.500 0.003 0.000 2.543 7 R HA 0.624 4.964 4.340 0.000 0.000 0.268 7 R C -0.456 175.846 176.300 0.003 0.000 1.067 7 R CA -0.380 55.722 56.100 0.003 0.000 1.142 7 R CB 0.679 30.982 30.300 0.004 0.000 1.110 7 R HN 0.506 nan 8.270 nan 0.000 0.549 8 I N -0.936 119.636 120.570 0.004 0.000 2.714 8 I HA 0.324 4.494 4.170 0.000 0.000 0.274 8 I C -0.607 175.513 176.117 0.006 0.000 1.261 8 I CA -0.524 60.778 61.300 0.004 0.000 1.008 8 I CB 0.909 38.911 38.000 0.003 0.000 1.289 8 I HN 0.520 nan 8.210 nan 0.000 0.529 9 R N 4.014 124.517 120.500 0.006 0.000 2.351 9 R HA 0.483 4.823 4.340 0.000 0.000 0.318 9 R C -1.191 175.113 176.300 0.007 0.000 1.055 9 R CA -0.333 55.773 56.100 0.009 0.000 0.968 9 R CB 0.711 31.016 30.300 0.008 0.000 0.974 9 R HN 0.509 nan 8.270 nan 0.000 0.439 10 L N 5.212 126.443 121.223 0.014 0.000 2.379 10 L HA 0.464 4.804 4.340 0.000 0.000 0.269 10 L C -0.368 176.513 176.870 0.019 0.000 1.084 10 L CA 0.052 54.901 54.840 0.015 0.000 0.802 10 L CB 1.257 43.333 42.059 0.028 0.000 1.175 10 L HN 0.613 nan 8.230 nan 0.000 0.448 11 K N 1.623 122.025 120.400 0.003 0.000 2.592 11 K HA 0.804 5.124 4.320 0.000 0.000 0.265 11 K C -1.825 174.730 176.600 -0.076 0.000 1.006 11 K CA -0.544 55.739 56.287 -0.008 0.000 0.907 11 K CB 1.053 33.542 32.500 -0.018 0.000 1.309 11 K HN 0.623 nan 8.250 nan 0.000 0.452 12 A N 2.468 125.265 122.820 -0.039 0.000 2.594 12 A HA 0.749 5.069 4.320 0.000 0.000 0.291 12 A C -0.971 176.634 177.584 0.036 0.000 1.105 12 A CA -1.005 50.959 52.037 -0.123 0.000 0.694 12 A CB 0.770 19.762 19.000 -0.014 0.000 1.291 12 A HN 0.583 nan 8.150 nan 0.000 0.410 13 F N 1.226 121.201 119.950 0.040 0.000 2.696 13 F HA 0.206 4.733 4.527 0.000 0.000 0.296 13 F C 0.242 176.085 175.800 0.071 0.000 1.181 13 F CA 0.207 58.211 58.000 0.007 0.000 1.411 13 F CB 0.042 39.047 39.000 0.007 0.000 1.014 13 F HN 0.652 nan 8.300 nan 0.000 0.512 14 D N -3.011 117.593 120.400 0.339 0.000 2.926 14 D HA -0.076 4.564 4.640 0.000 0.000 0.282 14 D C -0.369 176.133 176.300 0.336 0.000 1.201 14 D CA -0.603 53.609 54.000 0.353 0.000 0.735 14 D CB 0.553 41.486 40.800 0.223 0.000 1.257 14 D HN 0.079 nan 8.370 nan 0.000 0.428 15 H N -0.299 118.841 119.070 0.115 0.000 2.502 15 H HA 0.072 4.628 4.556 0.000 0.000 0.283 15 H C 1.571 176.912 175.328 0.022 0.000 1.015 15 H CA 0.667 56.723 56.048 0.014 0.000 1.298 15 H CB 0.510 30.242 29.762 -0.051 0.000 1.411 15 H HN 0.229 nan 8.280 nan 0.000 0.556 16 R N 0.075 120.629 120.500 0.090 0.000 2.113 16 R HA -0.168 4.172 4.340 0.000 0.000 0.244 16 R C 1.439 177.731 176.300 -0.014 0.000 1.142 16 R CA 1.321 57.424 56.100 0.005 0.000 0.953 16 R CB -0.192 30.129 30.300 0.035 0.000 0.860 16 R HN 0.159 nan 8.270 nan 0.000 0.438 17 L N 0.106 121.346 121.223 0.029 0.000 2.645 17 L HA 0.095 4.435 4.340 0.000 0.000 0.234 17 L C 0.955 177.838 176.870 0.022 0.000 1.165 17 L CA 0.745 55.592 54.840 0.012 0.000 0.944 17 L CB 0.267 42.331 42.059 0.009 0.000 1.149 17 L HN 0.222 nan 8.230 nan 0.000 0.446 18 I N -2.173 118.415 120.570 0.029 0.000 3.990 18 I HA -0.005 4.165 4.170 0.000 0.000 0.275 18 I C 1.846 177.934 176.117 -0.048 0.000 1.157 18 I CA 0.495 61.837 61.300 0.070 0.000 1.338 18 I CB -0.578 37.572 38.000 0.250 0.000 1.588 18 I HN 0.187 nan 8.210 nan 0.000 0.441 19 D N 1.831 121.998 120.400 -0.389 0.000 2.240 19 D HA -0.279 4.361 4.640 0.000 0.000 0.204 19 D C 1.446 177.598 176.300 -0.246 0.000 1.018 19 D CA 1.871 55.477 54.000 -0.657 0.000 0.887 19 D CB 0.017 40.136 40.800 -1.136 0.000 1.087 19 D HN 0.300 nan 8.370 nan 0.000 0.464 20 Q N -0.332 119.347 119.800 -0.202 0.000 2.515 20 Q HA 0.072 4.412 4.340 0.000 0.000 0.214 20 Q C 1.254 177.213 176.000 -0.069 0.000 0.971 20 Q CA 0.194 55.934 55.803 -0.106 0.000 0.952 20 Q CB 0.332 29.019 28.738 -0.086 0.000 0.999 20 Q HN 0.327 nan 8.270 nan 0.000 0.524 21 A N -0.224 122.556 122.820 -0.066 0.000 1.982 21 A HA -0.030 4.290 4.320 0.000 0.000 0.217 21 A C 2.082 179.654 177.584 -0.020 0.000 1.457 21 A CA 0.924 52.941 52.037 -0.034 0.000 0.654 21 A CB -0.701 18.285 19.000 -0.022 0.000 1.150 21 A HN 0.272 nan 8.150 nan 0.000 0.509 22 T N 1.422 115.971 114.554 -0.008 0.000 2.685 22 T HA -0.207 4.143 4.350 0.000 0.000 0.268 22 T C 2.081 176.780 174.700 -0.002 0.000 1.034 22 T CA 2.110 64.213 62.100 0.005 0.000 1.149 22 T CB -0.780 68.102 68.868 0.025 0.000 0.860 22 T HN 0.647 nan 8.240 nan 0.000 0.449 23 A N 2.418 125.231 122.820 -0.011 0.000 1.852 23 A HA -0.280 4.040 4.320 0.000 0.000 0.217 23 A C 2.288 179.866 177.584 -0.012 0.000 1.215 23 A CA 2.460 54.489 52.037 -0.012 0.000 0.641 23 A CB -1.026 17.959 19.000 -0.024 0.000 0.838 23 A HN 0.795 nan 8.150 nan 0.000 0.450 24 E N -0.080 120.111 120.200 -0.016 0.000 2.171 24 E HA -0.197 4.153 4.350 0.000 0.000 0.197 24 E C 1.744 178.338 176.600 -0.009 0.000 0.997 24 E CA 1.613 58.005 56.400 -0.013 0.000 0.810 24 E CB -0.599 29.091 29.700 -0.016 0.000 0.738 24 E HN 0.640 nan 8.360 nan 0.000 0.467 25 I N 1.025 121.590 120.570 -0.008 0.000 2.423 25 I HA -0.236 3.934 4.170 0.000 0.000 0.254 25 I C 1.996 178.111 176.117 -0.003 0.000 1.151 25 I CA 0.728 62.026 61.300 -0.005 0.000 1.421 25 I CB -0.037 37.961 38.000 -0.003 0.000 1.079 25 I HN 0.127 nan 8.210 nan 0.000 0.431 26 V N -0.164 119.748 119.914 -0.002 0.000 2.426 26 V HA -0.112 4.008 4.120 0.000 0.000 0.242 26 V C 1.542 177.635 176.094 -0.002 0.000 1.036 26 V CA 1.157 63.456 62.300 -0.001 0.000 1.044 26 V CB -0.476 31.348 31.823 0.001 0.000 0.688 26 V HN 0.323 nan 8.190 nan 0.000 0.462 27 E N 0.667 120.865 120.200 -0.004 0.000 2.321 27 E HA 0.019 4.369 4.350 0.000 0.000 0.189 27 E C 1.420 178.017 176.600 -0.004 0.000 1.125 27 E CA 0.594 56.992 56.400 -0.004 0.000 1.005 27 E CB -0.021 29.676 29.700 -0.005 0.000 1.140 27 E HN 0.789 nan 8.360 nan 0.000 0.457 28 T N -2.010 112.541 114.554 -0.004 0.000 2.990 28 T HA 0.126 4.476 4.350 0.000 0.000 0.237 28 T C 2.123 176.821 174.700 -0.003 0.000 1.009 28 T CA 0.387 62.484 62.100 -0.004 0.000 1.195 28 T CB -0.210 68.655 68.868 -0.005 0.000 0.885 28 T HN 0.149 nan 8.240 nan 0.000 0.424 29 A N 3.193 126.011 122.820 -0.003 0.000 1.845 29 A HA -0.038 4.282 4.320 0.000 0.000 0.215 29 A C 1.633 179.216 177.584 -0.002 0.000 1.195 29 A CA 1.106 53.142 52.037 -0.002 0.000 0.616 29 A CB -0.770 18.229 19.000 -0.002 0.000 0.832 29 A HN 0.697 nan 8.150 nan 0.000 0.443 30 K N 0.280 120.679 120.400 -0.002 0.000 2.155 30 K HA 0.217 4.537 4.320 0.000 0.000 0.240 30 K C 0.000 176.599 176.600 -0.002 0.000 1.193 30 K CA -0.556 55.730 56.287 -0.001 0.000 1.104 30 K CB 0.390 32.889 32.500 -0.001 0.000 1.558 30 K HN 0.117 nan 8.250 nan 0.000 0.313 31 R N 0.898 121.397 120.500 -0.002 0.000 2.261 31 R HA -0.120 4.220 4.340 0.000 0.000 0.236 31 R C 1.522 177.820 176.300 -0.002 0.000 1.141 31 R CA 1.767 57.865 56.100 -0.002 0.000 1.001 31 R CB -0.685 29.614 30.300 -0.002 0.000 0.866 31 R HN 0.827 nan 8.270 nan 0.000 0.468 32 T N -5.327 109.226 114.554 -0.002 0.000 3.115 32 T HA 0.370 4.720 4.350 0.000 0.000 0.256 32 T C 0.728 175.427 174.700 -0.001 0.000 0.970 32 T CA 0.380 62.479 62.100 -0.001 0.000 1.010 32 T CB 1.195 70.062 68.868 -0.001 0.000 1.151 32 T HN 0.303 nan 8.240 nan 0.000 0.479 33 G N 0.116 108.915 108.800 -0.001 0.000 2.384 33 G HA2 0.677 4.637 3.960 0.000 0.000 0.300 33 G HA3 0.677 4.637 3.960 0.000 0.000 0.300 33 G C -1.548 173.351 174.900 -0.000 0.000 1.582 33 G CA -0.121 44.979 45.100 -0.001 0.000 0.875 33 G HN 1.090 nan 8.290 nan 0.000 0.628 34 A N 0.260 123.080 122.820 -0.000 0.000 2.544 34 A HA 0.780 5.100 4.320 0.000 0.000 0.291 34 A C 0.424 178.008 177.584 0.000 0.000 1.055 34 A CA 0.512 52.549 52.037 0.000 0.000 0.651 34 A CB 0.831 19.831 19.000 -0.000 0.000 1.296 34 A HN 1.081 nan 8.150 nan 0.000 0.431 35 Q N -0.016 119.784 119.800 0.001 0.000 1.376 35 Q HA 0.310 4.650 4.340 0.000 0.000 0.623 35 Q C -0.271 175.730 176.000 0.001 0.000 0.932 35 Q CA 1.777 57.581 55.803 0.001 0.000 0.900 35 Q CB -0.254 28.485 28.738 0.001 0.000 0.934 35 Q HN 1.634 nan 8.270 nan 0.000 0.343 36 V N 1.603 121.518 119.914 0.002 0.000 3.541 36 V HA -0.263 3.857 4.120 0.000 0.000 0.501 36 V C 1.043 177.139 176.094 0.003 0.000 0.682 36 V CA 0.789 63.090 62.300 0.002 0.000 2.045 36 V CB -0.638 31.186 31.823 0.002 0.000 2.474 36 V HN 0.707 nan 8.190 nan 0.000 0.507 37 R N 2.736 123.237 120.500 0.003 0.000 2.159 37 R HA -0.090 4.250 4.340 0.000 0.000 0.252 37 R C 1.165 177.467 176.300 0.004 0.000 1.144 37 R CA 1.836 57.938 56.100 0.004 0.000 0.961 37 R CB -0.168 30.134 30.300 0.004 0.000 0.877 37 R HN 2.152 nan 8.270 nan 0.000 0.444 38 G N -0.105 108.698 108.800 0.005 0.000 2.570 38 G HA2 -0.130 3.830 3.960 0.000 0.000 0.686 38 G HA3 -0.130 3.830 3.960 0.000 0.000 0.686 38 G C -2.843 172.062 174.900 0.007 0.000 1.257 38 G CA -0.693 44.411 45.100 0.005 0.000 0.846 38 G HN 0.024 nan 8.290 nan 0.000 0.627 39 P HA 0.596 nan 4.420 nan 0.000 0.269 39 P C -0.445 176.862 177.300 0.013 0.000 1.215 39 P CA 0.126 63.234 63.100 0.013 0.000 0.780 39 P CB 1.361 33.071 31.700 0.016 0.000 0.898 40 I N 2.213 122.792 120.570 0.015 0.000 3.004 40 I HA 0.311 4.481 4.170 0.000 0.000 0.305 40 I C -1.892 174.232 176.117 0.012 0.000 1.312 40 I CA -2.509 58.797 61.300 0.011 0.000 0.992 40 I CB 2.756 40.762 38.000 0.010 0.000 1.282 40 I HN 0.203 nan 8.210 nan 0.000 0.449 41 P HA 0.176 nan 4.420 nan 0.000 0.209 41 P C -0.314 176.991 177.300 0.009 0.000 1.201 41 P CA 0.821 63.919 63.100 -0.003 0.000 0.911 41 P CB 0.817 32.506 31.700 -0.018 0.000 0.758 42 L N -2.642 118.587 121.223 0.010 0.000 0.586 42 L HA -0.086 4.254 4.340 0.000 0.000 0.356 42 L C -1.865 175.019 176.870 0.022 0.000 0.947 42 L CA -0.889 53.961 54.840 0.017 0.000 1.223 42 L CB -2.136 39.936 42.059 0.023 0.000 0.018 42 L HN 0.144 nan 8.230 nan 0.000 0.091 43 P HA 0.146 nan 4.420 nan 0.000 0.321 43 P C -0.479 176.848 177.300 0.045 0.000 1.338 43 P CA 0.210 63.325 63.100 0.026 0.000 0.764 43 P CB 0.310 32.020 31.700 0.018 0.000 1.641 44 T N 0.182 114.757 114.554 0.036 0.000 3.578 44 T HA 0.197 4.547 4.350 0.000 0.000 0.329 44 T C -0.416 174.286 174.700 0.003 0.000 0.913 44 T CA -0.606 61.516 62.100 0.037 0.000 1.029 44 T CB 0.593 69.495 68.868 0.058 0.000 1.045 44 T HN 0.157 nan 8.240 nan 0.000 0.460 45 R N 2.792 123.295 120.500 0.004 0.000 2.343 45 R HA 0.251 4.591 4.340 0.000 0.000 0.326 45 R C 0.079 176.356 176.300 -0.038 0.000 1.055 45 R CA -0.068 56.028 56.100 -0.006 0.000 0.961 45 R CB 0.389 30.699 30.300 0.017 0.000 0.978 45 R HN 0.500 nan 8.270 nan 0.000 0.443 46 K N 2.527 122.887 120.400 -0.066 0.000 2.292 46 K HA 0.195 4.515 4.320 0.000 0.000 0.257 46 K C -0.700 175.794 176.600 -0.177 0.000 0.940 46 K CA -0.395 55.816 56.287 -0.127 0.000 0.811 46 K CB 1.209 33.636 32.500 -0.121 0.000 1.120 46 K HN 0.421 nan 8.250 nan 0.000 0.428 47 E N 5.123 125.134 120.200 -0.316 0.000 2.256 47 E HA 0.112 4.462 4.350 0.000 0.000 0.243 47 E C -0.613 175.359 176.600 -1.047 0.000 0.925 47 E CA -0.855 55.246 56.400 -0.499 0.000 0.748 47 E CB 0.863 30.366 29.700 -0.329 0.000 1.206 47 E HN 0.454 nan 8.360 nan 0.000 0.428 48 R N 2.510 122.662 120.500 -0.579 0.000 2.522 48 R HA 0.164 4.504 4.340 0.000 0.000 0.284 48 R C -0.877 175.185 176.300 -0.397 0.000 1.032 48 R CA 0.349 56.169 56.100 -0.467 0.000 1.049 48 R CB -0.340 29.838 30.300 -0.204 0.000 0.956 48 R HN 0.288 nan 8.270 nan 0.000 0.422 49 F N 1.394 121.345 119.950 0.002 0.000 2.460 49 F HA 0.246 4.773 4.527 0.000 0.000 0.341 49 F C 0.630 176.395 175.800 -0.058 0.000 1.130 49 F CA -1.092 56.918 58.000 0.016 0.000 0.962 49 F CB 2.370 41.425 39.000 0.092 0.000 1.171 49 F HN 0.622 nan 8.300 nan 0.000 0.436 50 T N 2.012 116.626 114.554 0.099 0.000 2.859 50 T HA 0.813 5.163 4.350 0.000 0.000 0.281 50 T C -0.760 173.929 174.700 -0.019 0.000 1.005 50 T CA -0.570 61.493 62.100 -0.062 0.000 1.025 50 T CB 1.575 70.406 68.868 -0.062 0.000 0.977 50 T HN 0.577 nan 8.240 nan 0.000 0.458 51 V N 1.312 121.184 119.914 -0.070 0.000 3.049 51 V HA 0.741 4.861 4.120 0.000 0.000 0.309 51 V C -1.095 174.990 176.094 -0.014 0.000 1.148 51 V CA -1.526 60.776 62.300 0.002 0.000 0.990 51 V CB 1.375 33.254 31.823 0.092 0.000 1.039 51 V HN 0.906 nan 8.190 nan 0.000 0.430 52 L N 3.283 124.508 121.223 0.004 0.000 2.331 52 L HA 0.512 4.852 4.340 0.000 0.000 0.278 52 L C 0.980 177.863 176.870 0.022 0.000 1.106 52 L CA 0.245 55.086 54.840 0.003 0.000 0.824 52 L CB 0.211 42.271 42.059 0.001 0.000 1.142 52 L HN 0.648 nan 8.230 nan 0.000 0.443 53 I N -0.247 120.336 120.570 0.021 0.000 3.158 53 I HA -0.017 4.153 4.170 0.000 0.000 0.224 53 I C 1.252 177.389 176.117 0.034 0.000 1.041 53 I CA 0.134 61.455 61.300 0.036 0.000 1.433 53 I CB -0.263 37.757 38.000 0.034 0.000 1.288 53 I HN 0.652 nan 8.210 nan 0.000 0.424 54 S N 3.223 118.940 115.700 0.030 0.000 2.702 54 S HA -0.003 4.467 4.470 0.000 0.000 0.314 54 S C -2.006 172.620 174.600 0.044 0.000 1.244 54 S CA -0.983 57.238 58.200 0.034 0.000 1.058 54 S CB -0.254 62.964 63.200 0.031 0.000 0.783 54 S HN 0.117 nan 8.310 nan 0.000 0.503 55 P HA 0.241 nan 4.420 nan 0.000 0.279 55 P C -0.665 176.725 177.300 0.150 0.000 1.239 55 P CA 0.003 63.151 63.100 0.080 0.000 0.789 55 P CB 0.242 31.983 31.700 0.069 0.000 0.933 56 H N -0.519 118.553 119.070 0.003 0.000 4.004 56 H HA -0.149 4.407 4.556 0.000 0.000 0.291 56 H C 0.447 175.776 175.328 0.001 0.000 0.724 56 H CA 0.963 57.012 56.048 0.002 0.000 0.836 56 H CB -0.995 28.768 29.762 0.002 0.000 1.308 56 H HN 0.425 nan 8.280 nan 0.000 0.319 57 V N 4.040 123.885 119.914 -0.116 0.000 3.715 57 V HA -0.439 3.681 4.120 0.000 0.000 0.483 57 V C 1.096 177.187 176.094 -0.006 0.000 1.513 57 V CA 1.757 64.024 62.300 -0.055 0.000 2.204 57 V CB -0.214 31.603 31.823 -0.010 0.000 2.201 57 V HN 1.409 nan 8.190 nan 0.000 0.510 58 N N -1.174 117.525 118.700 -0.001 0.000 2.780 58 N HA -0.212 4.528 4.740 0.000 0.000 0.248 58 N C 0.666 176.174 175.510 -0.004 0.000 1.102 58 N CA 1.272 54.324 53.050 0.004 0.000 0.697 58 N CB -0.776 37.721 38.487 0.017 0.000 1.028 58 N HN 0.975 nan 8.380 nan 0.000 0.554 59 K N -0.406 119.986 120.400 -0.013 0.000 2.574 59 K HA -0.008 4.312 4.320 0.000 0.000 0.193 59 K C 0.959 177.550 176.600 -0.015 0.000 1.035 59 K CA 1.420 57.698 56.287 -0.016 0.000 0.982 59 K CB 0.158 32.644 32.500 -0.022 0.000 0.795 59 K HN 0.081 nan 8.250 nan 0.000 0.491 60 D N -0.242 120.151 120.400 -0.012 0.000 2.340 60 D HA 0.187 4.827 4.640 0.000 0.000 0.220 60 D C 1.169 177.461 176.300 -0.013 0.000 1.039 60 D CA 0.510 54.502 54.000 -0.012 0.000 0.866 60 D CB 0.334 41.128 40.800 -0.009 0.000 0.913 60 D HN 0.397 nan 8.370 nan 0.000 0.523 61 A N 0.154 122.967 122.820 -0.012 0.000 2.478 61 A HA 0.390 4.710 4.320 0.000 0.000 0.210 61 A C 0.484 178.053 177.584 -0.025 0.000 1.728 61 A CA 0.465 52.494 52.037 -0.013 0.000 0.622 61 A CB 0.038 19.036 19.000 -0.004 0.000 1.231 61 A HN 0.220 nan 8.150 nan 0.000 0.497 62 R N -2.048 118.437 120.500 -0.026 0.000 4.015 62 R HA -0.100 4.240 4.340 0.000 0.000 0.436 62 R C -1.841 174.411 176.300 -0.079 0.000 0.243 62 R CA 0.703 56.773 56.100 -0.049 0.000 1.380 62 R CB -1.082 29.183 30.300 -0.059 0.000 1.148 62 R HN 0.709 nan 8.270 nan 0.000 0.490 63 D N 0.691 120.998 120.400 -0.155 0.000 2.591 63 D HA 0.184 4.824 4.640 0.000 0.000 0.222 63 D C -1.288 174.619 176.300 -0.654 0.000 1.360 63 D CA -0.342 53.495 54.000 -0.272 0.000 0.967 63 D CB 1.160 41.884 40.800 -0.127 0.000 1.456 63 D HN 0.309 nan 8.370 nan 0.000 0.588 64 Q N 1.999 121.458 119.800 -0.567 0.000 2.227 64 Q HA 0.604 4.944 4.340 0.000 0.000 0.245 64 Q C -0.699 174.875 176.000 -0.711 0.000 0.926 64 Q CA -0.642 54.805 55.803 -0.594 0.000 0.895 64 Q CB 1.989 30.576 28.738 -0.253 0.000 1.230 64 Q HN 0.485 nan 8.270 nan 0.000 0.450 65 Y N -0.747 119.559 120.300 0.010 0.000 2.669 65 Y HA 0.441 4.991 4.550 0.000 0.000 0.335 65 Y C -0.647 175.183 175.900 -0.117 0.000 1.116 65 Y CA -1.251 56.839 58.100 -0.018 0.000 1.081 65 Y CB 2.044 40.529 38.460 0.042 0.000 1.297 65 Y HN 0.564 nan 8.280 nan 0.000 0.484 66 E N 0.534 120.744 120.200 0.017 0.000 2.415 66 E HA 0.372 4.722 4.350 0.000 0.000 0.302 66 E C -1.887 174.591 176.600 -0.204 0.000 0.907 66 E CA -0.527 55.751 56.400 -0.204 0.000 0.798 66 E CB 1.282 30.877 29.700 -0.176 0.000 1.315 66 E HN 0.572 nan 8.360 nan 0.000 0.396 67 I N 4.045 124.432 120.570 -0.305 0.000 2.278 67 I HA 0.109 4.279 4.170 0.000 0.000 0.300 67 I C 0.532 176.467 176.117 -0.304 0.000 1.174 67 I CA -0.468 60.624 61.300 -0.347 0.000 1.347 67 I CB -0.236 37.523 38.000 -0.402 0.000 1.473 67 I HN 0.384 nan 8.210 nan 0.000 0.595 68 R N 3.598 123.949 120.500 -0.248 0.000 2.402 68 R HA 0.185 4.525 4.340 0.000 0.000 0.331 68 R C -0.561 175.587 176.300 -0.253 0.000 1.040 68 R CA -0.138 55.809 56.100 -0.255 0.000 0.980 68 R CB -0.648 29.499 30.300 -0.255 0.000 0.967 68 R HN 0.283 nan 8.270 nan 0.000 0.440 69 T N 4.575 119.049 114.554 -0.134 0.000 2.781 69 T HA 0.167 4.517 4.350 0.000 0.000 0.305 69 T C -0.235 174.417 174.700 -0.080 0.000 1.001 69 T CA -0.592 61.541 62.100 0.055 0.000 0.950 69 T CB 0.226 69.213 68.868 0.197 0.000 0.955 69 T HN 0.464 nan 8.240 nan 0.000 0.471 70 H N 2.749 121.888 119.070 0.115 0.000 2.509 70 H HA 0.680 5.236 4.556 0.000 0.000 0.359 70 H C 0.057 175.409 175.328 0.040 0.000 1.253 70 H CA -0.724 55.356 56.048 0.055 0.000 1.373 70 H CB 1.139 30.927 29.762 0.042 0.000 1.555 70 H HN 0.371 nan 8.280 nan 0.000 0.586 71 L N -0.993 120.333 121.223 0.172 0.000 2.720 71 L HA 0.671 5.011 4.340 0.000 0.000 0.261 71 L C -0.778 176.131 176.870 0.066 0.000 1.046 71 L CA -1.123 53.773 54.840 0.092 0.000 0.886 71 L CB 1.116 43.214 42.059 0.064 0.000 1.493 71 L HN 0.430 nan 8.230 nan 0.000 0.407 72 R N 0.378 120.906 120.500 0.047 0.000 2.710 72 R HA 0.517 4.857 4.340 0.000 0.000 0.270 72 R C -0.300 176.015 176.300 0.025 0.000 1.021 72 R CA -0.716 55.405 56.100 0.035 0.000 0.889 72 R CB 2.162 32.486 30.300 0.040 0.000 1.243 72 R HN 0.766 nan 8.270 nan 0.000 0.464 73 L N 1.036 122.271 121.223 0.020 0.000 2.327 73 L HA 0.123 4.463 4.340 0.000 0.000 0.192 73 L C 1.042 177.919 176.870 0.012 0.000 1.158 73 L CA 1.558 56.407 54.840 0.015 0.000 0.813 73 L CB -0.424 41.643 42.059 0.012 0.000 1.021 73 L HN 0.544 nan 8.230 nan 0.000 0.481 74 V N -0.471 119.450 119.914 0.011 0.000 0.668 74 V HA -0.362 3.758 4.120 0.000 0.000 0.092 74 V C 0.231 176.329 176.094 0.007 0.000 1.112 74 V CA 1.688 63.993 62.300 0.009 0.000 3.171 74 V CB -1.587 30.241 31.823 0.009 0.000 0.369 74 V HN 0.909 nan 8.190 nan 0.000 0.349 75 D N 0.340 120.744 120.400 0.006 0.000 7.535 75 D HA -0.130 4.510 4.640 0.000 0.000 0.259 75 D C -0.723 175.579 176.300 0.004 0.000 2.071 75 D CA 1.101 55.103 54.000 0.005 0.000 1.897 75 D CB -0.410 40.393 40.800 0.005 0.000 0.821 75 D HN 1.684 nan 8.370 nan 0.000 0.521 76 I N 1.116 121.688 120.570 0.003 0.000 2.396 76 I HA 0.511 4.681 4.170 0.000 0.000 0.292 76 I C 1.218 177.336 176.117 0.002 0.000 0.999 76 I CA -0.652 60.649 61.300 0.002 0.000 1.310 76 I CB 1.440 39.441 38.000 0.001 0.000 1.404 76 I HN 0.149 nan 8.210 nan 0.000 0.496 77 V N 2.396 122.311 119.914 0.002 0.000 2.391 77 V HA 0.109 4.229 4.120 0.000 0.000 0.237 77 V C 0.883 176.977 176.094 0.001 0.000 1.046 77 V CA 0.807 63.108 62.300 0.002 0.000 1.053 77 V CB -0.817 31.007 31.823 0.002 0.000 0.704 77 V HN 0.803 nan 8.190 nan 0.000 0.475 78 E N 2.596 122.796 120.200 0.001 0.000 2.070 78 E HA 0.189 4.539 4.350 0.000 0.000 0.282 78 E C -2.206 174.394 176.600 0.001 0.000 1.104 78 E CA -2.334 54.066 56.400 0.001 0.000 0.876 78 E CB 0.820 30.521 29.700 0.001 0.000 1.055 78 E HN 0.315 nan 8.360 nan 0.000 0.401 79 P HA 0.006 nan 4.420 nan 0.000 0.225 79 P C -0.764 176.536 177.300 -0.000 0.000 1.768 79 P CA -0.278 62.822 63.100 0.000 0.000 0.943 79 P CB -0.379 31.322 31.700 0.000 0.000 1.936 80 T N 2.711 117.265 114.554 -0.000 0.000 2.734 80 T HA -0.025 4.325 4.350 0.000 0.000 0.269 80 T C 1.469 176.169 174.700 -0.000 0.000 0.964 80 T CA 0.227 62.327 62.100 -0.000 0.000 1.226 80 T CB 0.131 68.999 68.868 -0.000 0.000 0.910 80 T HN 0.264 nan 8.240 nan 0.000 0.534 81 E N 2.489 122.688 120.200 -0.000 0.000 2.393 81 E HA -0.163 4.187 4.350 0.000 0.000 0.201 81 E C 1.802 178.402 176.600 -0.001 0.000 1.025 81 E CA 0.700 57.099 56.400 -0.001 0.000 0.856 81 E CB 0.065 29.765 29.700 -0.001 0.000 0.771 81 E HN 0.550 nan 8.360 nan 0.000 0.526 82 K N 1.040 121.440 120.400 -0.001 0.000 2.426 82 K HA -0.017 4.304 4.320 0.000 0.000 0.193 82 K C 1.135 177.734 176.600 -0.001 0.000 1.028 82 K CA 1.151 57.438 56.287 -0.001 0.000 1.047 82 K CB 0.380 32.879 32.500 -0.001 0.000 0.821 82 K HN 0.226 nan 8.250 nan 0.000 0.513 83 T N -3.125 111.428 114.554 -0.001 0.000 3.016 83 T HA 0.039 4.389 4.350 0.000 0.000 0.271 83 T C 1.777 176.476 174.700 -0.001 0.000 0.968 83 T CA 0.401 62.500 62.100 -0.001 0.000 0.891 83 T CB -0.233 68.634 68.868 -0.001 0.000 1.149 83 T HN -0.089 nan 8.240 nan 0.000 0.524 84 V N 1.397 121.310 119.914 -0.001 0.000 2.219 84 V HA -0.147 3.973 4.120 0.000 0.000 0.248 84 V C 2.055 178.148 176.094 -0.002 0.000 1.053 84 V CA 2.144 64.443 62.300 -0.001 0.000 1.009 84 V CB -1.041 30.781 31.823 -0.001 0.000 0.636 84 V HN 0.273 nan 8.190 nan 0.000 0.445 85 D N 1.095 121.494 120.400 -0.002 0.000 2.348 85 D HA 0.079 4.719 4.640 0.000 0.000 0.216 85 D C 2.025 178.324 176.300 -0.003 0.000 0.970 85 D CA 1.376 55.375 54.000 -0.002 0.000 0.889 85 D CB -0.175 40.623 40.800 -0.002 0.000 0.912 85 D HN 0.639 nan 8.370 nan 0.000 0.524 86 A N 0.254 123.072 122.820 -0.002 0.000 2.248 86 A HA -0.038 4.282 4.320 0.000 0.000 0.210 86 A C 1.777 179.359 177.584 -0.003 0.000 1.174 86 A CA 0.612 52.648 52.037 -0.003 0.000 0.750 86 A CB -0.109 18.889 19.000 -0.002 0.000 0.780 86 A HN 0.256 nan 8.150 nan 0.000 0.478 87 L N -2.817 118.404 121.223 -0.003 0.000 2.688 87 L HA 0.191 4.531 4.340 0.000 0.000 0.216 87 L C 1.881 178.749 176.870 -0.004 0.000 1.036 87 L CA 0.591 55.429 54.840 -0.004 0.000 0.906 87 L CB -0.526 41.532 42.059 -0.003 0.000 1.501 87 L HN 0.202 nan 8.230 nan 0.000 0.489 88 M N 0.608 120.206 119.600 -0.003 0.000 2.066 88 M HA -0.184 4.296 4.480 0.000 0.000 0.259 88 M C 2.263 178.560 176.300 -0.004 0.000 1.074 88 M CA 1.771 57.069 55.300 -0.004 0.000 1.114 88 M CB -1.245 31.354 32.600 -0.003 0.000 1.306 88 M HN 0.270 nan 8.290 nan 0.000 0.411 89 R N 0.526 121.024 120.500 -0.004 0.000 2.119 89 R HA -0.139 4.201 4.340 0.000 0.000 0.246 89 R C 1.003 177.301 176.300 -0.005 0.000 1.146 89 R CA 1.149 57.247 56.100 -0.004 0.000 0.962 89 R CB -0.432 29.866 30.300 -0.003 0.000 0.863 89 R HN 0.344 nan 8.270 nan 0.000 0.442 90 L N 3.284 124.504 121.223 -0.005 0.000 2.821 90 L HA 0.045 4.385 4.340 0.000 0.000 0.239 90 L C -0.709 176.157 176.870 -0.007 0.000 1.391 90 L CA -0.358 54.479 54.840 -0.006 0.000 1.231 90 L CB -0.003 42.053 42.059 -0.006 0.000 1.598 90 L HN 0.211 nan 8.230 nan 0.000 0.428 91 D N -0.498 119.898 120.400 -0.007 0.000 2.557 91 D HA 0.129 4.769 4.640 0.000 0.000 0.236 91 D C 0.817 177.112 176.300 -0.009 0.000 1.154 91 D CA -0.494 53.502 54.000 -0.008 0.000 0.985 91 D CB 0.878 41.674 40.800 -0.008 0.000 1.010 91 D HN -0.014 nan 8.370 nan 0.000 0.516 92 L N 1.353 122.570 121.223 -0.010 0.000 1.972 92 L HA 0.362 4.702 4.340 0.000 0.000 0.209 92 L C 1.019 177.882 176.870 -0.012 0.000 1.125 92 L CA 1.033 55.867 54.840 -0.010 0.000 0.784 92 L CB -1.969 40.083 42.059 -0.010 0.000 0.902 92 L HN 0.599 nan 8.230 nan 0.000 0.444 93 A N -0.426 122.386 122.820 -0.013 0.000 2.423 93 A HA -0.046 4.274 4.320 0.000 0.000 0.682 93 A C 0.712 178.287 177.584 -0.016 0.000 0.145 93 A CA 0.376 52.404 52.037 -0.016 0.000 0.058 93 A CB -1.269 17.720 19.000 -0.018 0.000 3.950 93 A HN 0.803 nan 8.150 nan 0.000 0.545 94 A N 2.808 125.619 122.820 -0.015 0.000 2.426 94 A HA 0.599 4.919 4.320 0.000 0.000 0.247 94 A C 2.013 179.587 177.584 -0.017 0.000 1.389 94 A CA 1.090 53.120 52.037 -0.012 0.000 1.129 94 A CB -1.371 17.625 19.000 -0.007 0.000 0.928 94 A HN 2.998 nan 8.150 nan 0.000 0.557 95 G N -0.924 107.862 108.800 -0.024 0.000 2.742 95 G HA2 -0.051 3.909 3.960 0.000 0.000 0.257 95 G HA3 -0.051 3.909 3.960 0.000 0.000 0.257 95 G C -0.033 174.831 174.900 -0.060 0.000 1.143 95 G CA -0.104 44.974 45.100 -0.035 0.000 1.064 95 G HN 0.810 nan 8.290 nan 0.000 0.529 96 V N -0.613 119.267 119.914 -0.058 0.000 6.597 96 V HA 0.922 5.042 4.120 0.000 0.000 0.271 96 V C 0.523 176.568 176.094 -0.082 0.000 1.646 96 V CA 0.339 62.592 62.300 -0.077 0.000 0.583 96 V CB 1.445 33.240 31.823 -0.046 0.000 1.516 96 V HN 0.472 nan 8.190 nan 0.000 0.369 97 D N -0.566 119.797 120.400 -0.063 0.000 2.301 97 D HA 0.448 5.088 4.640 0.000 0.000 0.187 97 D C -1.473 174.808 176.300 -0.031 0.000 1.264 97 D CA 0.005 53.974 54.000 -0.052 0.000 0.849 97 D CB 1.372 42.129 40.800 -0.073 0.000 1.828 97 D HN 0.587 nan 8.370 nan 0.000 0.526 98 V N 1.320 121.222 119.914 -0.020 0.000 2.462 98 V HA 0.576 4.696 4.120 0.000 0.000 0.288 98 V C 0.115 176.204 176.094 -0.007 0.000 1.020 98 V CA -0.887 61.407 62.300 -0.010 0.000 0.857 98 V CB 1.307 33.126 31.823 -0.007 0.000 1.013 98 V HN 0.504 nan 8.190 nan 0.000 0.431 99 Q N 3.493 123.291 119.800 -0.005 0.000 2.524 99 Q HA 0.637 4.977 4.340 0.000 0.000 0.246 99 Q C -0.441 175.558 176.000 -0.001 0.000 1.063 99 Q CA 0.098 55.900 55.803 -0.002 0.000 0.945 99 Q CB 1.080 29.819 28.738 0.000 0.000 1.292 99 Q HN 0.979 nan 8.270 nan 0.000 0.518 100 I N -0.938 119.632 120.570 -0.001 0.000 2.606 100 I HA 0.450 4.620 4.170 0.000 0.000 0.275 100 I C -1.217 174.901 176.117 0.000 0.000 1.220 100 I CA -0.499 60.801 61.300 -0.000 0.000 1.098 100 I CB 1.546 39.546 38.000 -0.001 0.000 1.321 100 I HN 0.287 nan 8.210 nan 0.000 0.468 101 S N 4.784 120.484 115.700 0.001 0.000 2.567 101 S HA 0.801 5.271 4.470 0.000 0.000 0.270 101 S C -1.158 173.443 174.600 0.002 0.000 1.152 101 S CA -0.641 57.560 58.200 0.001 0.000 0.835 101 S CB 2.660 65.861 63.200 0.002 0.000 1.115 101 S HN 0.647 nan 8.310 nan 0.000 0.459 102 L N 0.000 121.224 121.223 0.002 0.000 2.949 102 L HA 0.000 4.340 4.340 0.000 0.000 0.249 102 L CA 0.000 54.841 54.840 0.002 0.000 0.813 102 L CB 0.000 42.060 42.059 0.002 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502