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 3ia0_1_C DATA FIRST_RESID 3 DATA SEQUENCE KERIIQEFVP GKQVTLAHLI AHPGEELAKK IGVPDAVAIG IMTLTPGETA DATA SEQUENCE MIAGDLALKA ADVHIGFLDR FSGALVIYGS VGAVEEALSQ TVSGLGRLLN DATA SEQUENCE YTLCEMTKSL E 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.603 176.600 0.004 0.000 0.988 3 K CA 0.000 56.289 56.287 0.004 0.000 0.838 3 K CB 0.000 32.502 32.500 0.004 0.000 1.064 4 E N 1.270 121.473 120.200 0.005 0.000 2.272 4 E HA 0.358 4.708 4.350 0.000 0.000 0.269 4 E C -1.373 175.232 176.600 0.007 0.000 0.877 4 E CA -0.657 55.747 56.400 0.006 0.000 0.755 4 E CB 2.216 31.919 29.700 0.006 0.000 1.192 4 E HN 0.211 nan 8.360 nan 0.000 0.422 5 R N 2.808 123.313 120.500 0.008 0.000 2.295 5 R HA 0.473 4.814 4.340 0.000 0.000 0.324 5 R C -0.412 175.895 176.300 0.010 0.000 0.968 5 R CA -0.674 55.432 56.100 0.010 0.000 0.837 5 R CB 0.957 31.263 30.300 0.009 0.000 1.133 5 R HN 0.324 nan 8.270 nan 0.000 0.450 6 I N 4.719 125.298 120.570 0.014 0.000 2.509 6 I HA 0.385 4.555 4.170 0.000 0.000 0.293 6 I C 0.374 176.504 176.117 0.020 0.000 1.020 6 I CA -0.988 60.321 61.300 0.015 0.000 1.088 6 I CB 1.853 39.862 38.000 0.016 0.000 1.267 6 I HN 0.532 nan 8.210 nan 0.000 0.430 7 I N 5.134 125.714 120.570 0.017 0.000 2.428 7 I HA 0.236 4.406 4.170 0.000 0.000 0.289 7 I C 0.002 176.133 176.117 0.023 0.000 1.019 7 I CA -0.369 60.943 61.300 0.020 0.000 1.351 7 I CB 0.692 38.697 38.000 0.009 0.000 1.412 7 I HN 0.461 nan 8.210 nan 0.000 0.513 8 Q N 6.192 126.018 119.800 0.042 0.000 2.337 8 Q HA 0.304 4.644 4.340 0.000 0.000 0.264 8 Q C -1.203 174.828 176.000 0.052 0.000 1.007 8 Q CA -0.547 55.290 55.803 0.057 0.000 0.727 8 Q CB 1.942 30.733 28.738 0.089 0.000 1.256 8 Q HN 0.524 nan 8.270 nan 0.000 0.467 9 E N 3.262 123.446 120.200 -0.026 0.000 2.166 9 E HA 0.117 4.467 4.350 0.000 0.000 0.279 9 E C -0.637 175.904 176.600 -0.098 0.000 1.095 9 E CA -0.153 56.156 56.400 -0.152 0.000 0.888 9 E CB 0.199 29.813 29.700 -0.142 0.000 1.041 9 E HN 0.348 nan 8.360 nan 0.000 0.414 10 F N 1.521 121.470 119.950 -0.002 0.000 2.385 10 F HA 0.557 5.083 4.527 -0.000 0.000 0.336 10 F C -0.064 175.734 175.800 -0.003 0.000 1.100 10 F CA -1.211 56.788 58.000 -0.002 0.000 1.116 10 F CB 0.586 39.586 39.000 0.000 0.000 1.166 10 F HN 0.068 nan 8.300 nan 0.000 0.511 11 V N -0.120 119.911 119.914 0.195 0.000 3.087 11 V HA 0.695 4.816 4.120 0.000 0.000 0.306 11 V C -2.764 173.392 176.094 0.103 0.000 1.187 11 V CA -2.085 60.286 62.300 0.118 0.000 0.999 11 V CB 1.074 32.913 31.823 0.027 0.000 1.049 11 V HN 0.758 nan 8.190 nan 0.000 0.431 12 P HA 0.516 nan 4.420 nan 0.000 0.271 12 P C 0.346 177.641 177.300 -0.009 0.000 1.216 12 P CA 0.460 63.582 63.100 0.037 0.000 0.776 12 P CB 0.717 32.436 31.700 0.032 0.000 0.881 13 G N 1.543 110.325 108.800 -0.029 0.000 2.580 13 G HA2 0.384 4.344 3.960 0.000 0.000 0.278 13 G HA3 0.384 4.344 3.960 0.000 0.000 0.278 13 G C -0.826 173.974 174.900 -0.166 0.000 1.212 13 G CA -0.715 44.337 45.100 -0.080 0.000 0.939 13 G HN 0.411 nan 8.290 nan 0.000 0.513 14 K N 0.614 120.836 120.400 -0.296 0.000 2.449 14 K HA 0.331 4.652 4.320 0.000 0.000 0.257 14 K C -0.659 175.589 176.600 -0.587 0.000 0.989 14 K CA -0.226 55.644 56.287 -0.695 0.000 0.916 14 K CB 1.536 33.441 32.500 -0.991 0.000 1.136 14 K HN 0.607 nan 8.250 nan 0.000 0.439 15 Q N 1.935 121.562 119.800 -0.287 0.000 2.352 15 Q HA 0.231 4.571 4.340 0.000 0.000 0.270 15 Q C -1.663 174.459 176.000 0.202 0.000 1.006 15 Q CA -0.705 55.109 55.803 0.018 0.000 0.880 15 Q CB 2.036 30.766 28.738 -0.012 0.000 1.392 15 Q HN 0.302 nan 8.270 nan 0.000 0.401 16 V N 3.936 123.983 119.914 0.222 0.000 2.334 16 V HA 0.202 4.322 4.120 0.000 0.000 0.267 16 V C 0.656 176.803 176.094 0.088 0.000 1.040 16 V CA -0.011 62.377 62.300 0.146 0.000 0.866 16 V CB 0.816 32.706 31.823 0.111 0.000 1.019 16 V HN 0.998 nan 8.190 nan 0.000 0.468 17 T N 5.362 119.959 114.554 0.072 0.000 2.937 17 T HA 0.194 4.544 4.350 0.000 0.000 0.260 17 T C 0.245 174.974 174.700 0.049 0.000 1.051 17 T CA 0.950 63.081 62.100 0.052 0.000 1.141 17 T CB -0.064 68.830 68.868 0.043 0.000 0.879 17 T HN 0.550 nan 8.240 nan 0.000 0.459 18 L N -1.812 119.442 121.223 0.052 0.000 2.466 18 L HA 0.920 5.261 4.340 0.000 0.000 0.258 18 L C -1.485 175.423 176.870 0.064 0.000 0.973 18 L CA -1.806 53.069 54.840 0.059 0.000 0.826 18 L CB 1.703 43.794 42.059 0.053 0.000 1.372 18 L HN -0.142 nan 8.230 nan 0.000 0.409 19 A N 0.699 123.564 122.820 0.076 0.000 2.651 19 A HA 0.690 5.011 4.320 0.000 0.000 0.290 19 A C -1.542 176.096 177.584 0.090 0.000 1.185 19 A CA -0.210 51.864 52.037 0.062 0.000 0.746 19 A CB 0.010 19.026 19.000 0.026 0.000 1.213 19 A HN 0.961 nan 8.150 nan 0.000 0.429 20 H N 2.076 121.143 119.070 -0.005 0.000 2.538 20 H HA 0.645 5.201 4.556 0.001 0.000 0.353 20 H C -0.904 174.419 175.328 -0.009 0.000 1.109 20 H CA -0.630 55.416 56.048 -0.003 0.000 1.192 20 H CB 1.391 31.156 29.762 0.005 0.000 1.555 20 H HN 0.584 nan 8.280 nan 0.000 0.518 21 L N 6.879 127.886 121.223 -0.360 0.000 2.295 21 L HA 0.477 4.817 4.340 0.000 0.000 0.285 21 L C -1.229 175.529 176.870 -0.187 0.000 1.035 21 L CA -0.573 54.146 54.840 -0.202 0.000 0.806 21 L CB 0.663 42.616 42.059 -0.177 0.000 1.214 21 L HN 0.791 nan 8.230 nan 0.000 0.426 22 I N 5.480 126.033 120.570 -0.028 0.000 2.521 22 I HA 0.312 4.482 4.170 0.000 0.000 0.277 22 I C 0.207 176.291 176.117 -0.056 0.000 1.054 22 I CA -0.437 60.872 61.300 0.015 0.000 1.117 22 I CB 1.669 39.734 38.000 0.108 0.000 1.217 22 I HN 0.729 nan 8.210 nan 0.000 0.469 23 A N 4.042 126.782 122.820 -0.134 0.000 2.363 23 A HA 0.482 4.802 4.320 0.000 0.000 0.270 23 A C 0.114 177.496 177.584 -0.337 0.000 1.121 23 A CA 0.023 51.837 52.037 -0.372 0.000 0.800 23 A CB -0.295 18.386 19.000 -0.531 0.000 1.052 23 A HN 0.937 nan 8.150 nan 0.000 0.493 24 H N -0.095 118.987 119.070 0.020 0.000 2.794 24 H HA -0.117 4.439 4.556 0.000 0.000 0.334 24 H C -2.252 173.090 175.328 0.023 0.000 1.154 24 H CA 0.287 56.345 56.048 0.018 0.000 1.129 24 H CB -1.519 28.252 29.762 0.014 0.000 1.600 24 H HN 0.602 nan 8.280 nan 0.000 0.410 25 P HA 0.076 nan 4.420 nan 0.000 0.220 25 P C 1.055 178.391 177.300 0.059 0.000 1.152 25 P CA 1.624 64.761 63.100 0.062 0.000 0.812 25 P CB 0.610 32.334 31.700 0.040 0.000 0.792 26 G N 0.124 108.959 108.800 0.059 0.000 2.690 26 G HA2 -0.202 3.758 3.960 0.000 0.000 0.686 26 G HA3 -0.202 3.758 3.960 0.000 0.000 0.686 26 G C 0.482 175.397 174.900 0.026 0.000 1.277 26 G CA -0.062 45.064 45.100 0.043 0.000 0.799 26 G HN 0.205 nan 8.290 nan 0.000 0.613 27 E N -0.138 120.072 120.200 0.017 0.000 2.106 27 E HA -0.157 4.194 4.350 0.000 0.000 0.192 27 E C 2.016 178.620 176.600 0.007 0.000 0.984 27 E CA 1.621 58.025 56.400 0.007 0.000 0.806 27 E CB -0.010 29.692 29.700 0.003 0.000 0.750 27 E HN 0.675 nan 8.360 nan 0.000 0.458 28 E N 0.228 120.435 120.200 0.011 0.000 2.031 28 E HA -0.227 4.123 4.350 0.000 0.000 0.193 28 E C 2.245 178.853 176.600 0.014 0.000 0.994 28 E CA 1.196 57.602 56.400 0.010 0.000 0.800 28 E CB -0.184 29.522 29.700 0.010 0.000 0.752 28 E HN 0.266 nan 8.360 nan 0.000 0.447 29 L N 0.908 122.142 121.223 0.020 0.000 2.046 29 L HA -0.097 4.243 4.340 0.000 0.000 0.208 29 L C 2.314 179.201 176.870 0.029 0.000 1.077 29 L CA 2.238 57.094 54.840 0.026 0.000 0.747 29 L CB -0.808 41.271 42.059 0.033 0.000 0.896 29 L HN 0.258 nan 8.230 nan 0.000 0.432 30 A N -0.765 122.067 122.820 0.020 0.000 1.908 30 A HA -0.287 4.034 4.320 0.000 0.000 0.218 30 A C 2.461 180.051 177.584 0.010 0.000 1.181 30 A CA 2.104 54.147 52.037 0.011 0.000 0.627 30 A CB -0.612 18.383 19.000 -0.010 0.000 0.818 30 A HN 0.492 nan 8.150 nan 0.000 0.445 31 K N -0.539 119.864 120.400 0.005 0.000 2.026 31 K HA -0.162 4.159 4.320 0.000 0.000 0.208 31 K C 2.036 178.642 176.600 0.009 0.000 1.048 31 K CA 1.429 57.717 56.287 0.002 0.000 0.929 31 K CB -0.083 32.416 32.500 -0.001 0.000 0.713 31 K HN 0.193 nan 8.250 nan 0.000 0.439 32 K N 0.734 121.142 120.400 0.014 0.000 2.032 32 K HA -0.147 4.173 4.320 0.000 0.000 0.209 32 K C 2.074 178.690 176.600 0.028 0.000 1.048 32 K CA 1.423 57.719 56.287 0.015 0.000 0.927 32 K CB -0.371 32.139 32.500 0.017 0.000 0.712 32 K HN 0.295 nan 8.250 nan 0.000 0.441 33 I N -0.062 120.543 120.570 0.058 0.000 2.546 33 I HA -0.118 4.052 4.170 0.000 0.000 0.255 33 I C 0.889 177.098 176.117 0.154 0.000 1.163 33 I CA 0.877 62.251 61.300 0.124 0.000 1.457 33 I CB -0.214 37.877 38.000 0.150 0.000 1.092 33 I HN 0.382 nan 8.210 nan 0.000 0.434 34 G N 1.824 110.675 108.800 0.086 0.000 2.248 34 G HA2 -0.158 3.802 3.960 0.000 0.000 0.252 34 G HA3 -0.158 3.802 3.960 0.000 0.000 0.252 34 G C -0.016 174.941 174.900 0.096 0.000 1.085 34 G CA 0.156 45.302 45.100 0.077 0.000 0.845 34 G HN 0.359 nan 8.290 nan 0.000 0.494 35 V N -3.769 116.159 119.914 0.024 0.000 3.102 35 V HA 0.972 5.092 4.120 0.000 0.000 0.312 35 V C -2.209 173.771 176.094 -0.190 0.000 1.135 35 V CA -2.818 59.420 62.300 -0.104 0.000 1.022 35 V CB 1.732 33.500 31.823 -0.092 0.000 1.056 35 V HN 0.081 nan 8.190 nan 0.000 0.436 36 P HA 0.283 nan 4.420 nan 0.000 0.269 36 P C -0.889 176.300 177.300 -0.185 0.000 1.215 36 P CA 0.220 63.145 63.100 -0.292 0.000 0.780 36 P CB 0.329 31.764 31.700 -0.442 0.000 0.898 37 D N 1.105 121.442 120.400 -0.105 0.000 2.354 37 D HA 0.415 5.056 4.640 0.000 0.000 0.247 37 D C 0.407 176.682 176.300 -0.042 0.000 1.138 37 D CA 0.619 54.586 54.000 -0.055 0.000 0.958 37 D CB 0.249 41.031 40.800 -0.030 0.000 1.144 37 D HN 0.469 nan 8.370 nan 0.000 0.458 38 A N -0.280 122.535 122.820 -0.008 0.000 2.887 38 A HA -0.078 4.242 4.320 0.000 0.000 0.257 38 A C 0.212 177.803 177.584 0.012 0.000 1.372 38 A CA 1.089 53.134 52.037 0.013 0.000 0.879 38 A CB -2.460 16.545 19.000 0.009 0.000 1.082 38 A HN 1.099 nan 8.150 nan 0.000 0.703 39 V N -4.325 115.589 119.914 -0.001 0.000 2.914 39 V HA 0.989 5.109 4.120 0.000 0.000 0.314 39 V C 0.484 176.580 176.094 0.003 0.000 1.084 39 V CA -0.613 61.701 62.300 0.023 0.000 0.963 39 V CB 1.431 33.301 31.823 0.079 0.000 1.025 39 V HN 1.955 nan 8.190 nan 0.000 0.432 40 A N 3.690 126.504 122.820 -0.011 0.000 2.327 40 A HA 0.800 5.120 4.320 0.000 0.000 0.255 40 A C -0.200 177.401 177.584 0.028 0.000 1.099 40 A CA -0.350 51.660 52.037 -0.045 0.000 0.801 40 A CB 0.183 19.134 19.000 -0.081 0.000 1.062 40 A HN 0.987 nan 8.150 nan 0.000 0.496 41 I N -0.247 120.329 120.570 0.011 0.000 2.619 41 I HA 0.483 4.653 4.170 0.000 0.000 0.292 41 I C 0.311 176.440 176.117 0.021 0.000 1.100 41 I CA -0.435 60.891 61.300 0.042 0.000 1.043 41 I CB 2.426 40.456 38.000 0.049 0.000 1.239 41 I HN 0.759 nan 8.210 nan 0.000 0.420 42 G N 6.855 115.660 108.800 0.009 0.000 2.416 42 G HA2 0.772 4.732 3.960 0.000 0.000 0.324 42 G HA3 0.772 4.732 3.960 0.000 0.000 0.324 42 G C -1.033 173.860 174.900 -0.011 0.000 1.194 42 G CA -0.357 44.740 45.100 -0.006 0.000 0.922 42 G HN 0.439 nan 8.290 nan 0.000 0.467 43 I N 2.032 122.619 120.570 0.029 0.000 2.466 43 I HA 0.432 4.602 4.170 0.000 0.000 0.289 43 I C -0.259 175.879 176.117 0.036 0.000 1.026 43 I CA -0.473 60.843 61.300 0.026 0.000 1.078 43 I CB 2.159 40.199 38.000 0.066 0.000 1.249 43 I HN 0.184 nan 8.210 nan 0.000 0.429 44 M N 5.027 124.634 119.600 0.012 0.000 2.393 44 M HA 0.397 4.877 4.480 0.000 0.000 0.299 44 M C -0.454 175.869 176.300 0.038 0.000 1.103 44 M CA -0.666 54.648 55.300 0.024 0.000 0.910 44 M CB 2.605 35.207 32.600 0.003 0.000 1.659 44 M HN 0.565 nan 8.290 nan 0.000 0.445 45 T N 2.199 116.783 114.554 0.050 0.000 2.794 45 T HA 0.838 5.188 4.350 0.000 0.000 0.280 45 T C -0.865 173.877 174.700 0.070 0.000 0.987 45 T CA -0.634 61.502 62.100 0.061 0.000 0.993 45 T CB 0.770 69.672 68.868 0.057 0.000 0.939 45 T HN 0.621 nan 8.240 nan 0.000 0.449 46 L N 2.639 123.910 121.223 0.080 0.000 2.388 46 L HA 0.708 5.048 4.340 0.000 0.000 0.264 46 L C -0.234 176.703 176.870 0.111 0.000 0.998 46 L CA -0.928 53.979 54.840 0.113 0.000 0.817 46 L CB 2.845 44.966 42.059 0.102 0.000 1.338 46 L HN 0.727 nan 8.230 nan 0.000 0.414 47 T N 1.858 116.492 114.554 0.133 0.000 2.881 47 T HA 0.471 4.821 4.350 0.000 0.000 0.290 47 T C -2.713 172.025 174.700 0.064 0.000 1.000 47 T CA -1.170 60.976 62.100 0.076 0.000 0.978 47 T CB 2.303 71.188 68.868 0.029 0.000 0.997 47 T HN 0.287 nan 8.240 nan 0.000 0.443 48 P HA 0.218 nan 4.420 nan 0.000 0.275 48 P C 1.175 178.517 177.300 0.069 0.000 1.266 48 P CA -0.289 62.845 63.100 0.056 0.000 0.793 48 P CB 0.473 32.200 31.700 0.044 0.000 1.074 49 G N 0.321 109.150 108.800 0.048 0.000 2.450 49 G HA2 -0.256 3.704 3.960 0.000 0.000 0.220 49 G HA3 -0.256 3.704 3.960 0.000 0.000 0.220 49 G C 1.128 176.026 174.900 -0.003 0.000 1.130 49 G CA 0.672 45.791 45.100 0.033 0.000 0.760 49 G HN 0.458 nan 8.290 nan 0.000 0.557 50 E N 0.287 120.480 120.200 -0.011 0.000 2.409 50 E HA 0.003 4.354 4.350 0.000 0.000 0.198 50 E C 2.571 179.170 176.600 -0.001 0.000 1.024 50 E CA 0.879 57.260 56.400 -0.032 0.000 0.861 50 E CB -0.323 29.363 29.700 -0.025 0.000 0.788 50 E HN 0.337 nan 8.360 nan 0.000 0.521 51 T N 0.067 114.647 114.554 0.043 0.000 2.929 51 T HA -0.131 4.219 4.350 0.000 0.000 0.271 51 T C 1.899 176.594 174.700 -0.009 0.000 1.085 51 T CA 0.950 63.077 62.100 0.044 0.000 1.125 51 T CB -0.183 68.767 68.868 0.138 0.000 0.874 51 T HN 0.300 nan 8.240 nan 0.000 0.494 52 A N 1.599 124.418 122.820 -0.003 0.000 1.972 52 A HA -0.068 4.252 4.320 0.000 0.000 0.219 52 A C 2.256 179.822 177.584 -0.031 0.000 1.169 52 A CA 1.382 53.411 52.037 -0.012 0.000 0.635 52 A CB -0.646 18.360 19.000 0.010 0.000 0.810 52 A HN 0.516 nan 8.150 nan 0.000 0.446 53 M N -0.751 118.827 119.600 -0.037 0.000 2.156 53 M HA 0.001 4.481 4.480 0.000 0.000 0.264 53 M C 1.985 178.256 176.300 -0.049 0.000 1.067 53 M CA 1.324 56.599 55.300 -0.041 0.000 1.131 53 M CB -0.490 32.083 32.600 -0.044 0.000 1.368 53 M HN 0.346 nan 8.290 nan 0.000 0.416 54 I N 0.471 121.009 120.570 -0.053 0.000 2.202 54 I HA -0.214 3.957 4.170 0.000 0.000 0.242 54 I C 2.809 178.874 176.117 -0.087 0.000 1.091 54 I CA 1.218 62.476 61.300 -0.070 0.000 1.368 54 I CB -0.711 37.240 38.000 -0.082 0.000 1.058 54 I HN 0.251 nan 8.210 nan 0.000 0.410 55 A N 1.182 123.945 122.820 -0.094 0.000 1.933 55 A HA -0.119 4.201 4.320 0.000 0.000 0.218 55 A C 2.448 179.983 177.584 -0.081 0.000 1.175 55 A CA 1.870 53.849 52.037 -0.097 0.000 0.628 55 A CB -1.447 17.500 19.000 -0.088 0.000 0.814 55 A HN 0.470 nan 8.150 nan 0.000 0.444 56 G N -0.044 108.713 108.800 -0.070 0.000 2.446 56 G HA2 -0.345 3.615 3.960 0.000 0.000 0.217 56 G HA3 -0.345 3.615 3.960 0.000 0.000 0.217 56 G C 1.313 176.166 174.900 -0.078 0.000 1.168 56 G CA 1.537 46.594 45.100 -0.072 0.000 0.771 56 G HN 0.573 nan 8.290 nan 0.000 0.551 57 D N 0.384 120.741 120.400 -0.071 0.000 2.092 57 D HA -0.106 4.535 4.640 0.000 0.000 0.193 57 D C 2.629 178.885 176.300 -0.074 0.000 0.994 57 D CA 0.894 54.852 54.000 -0.069 0.000 0.828 57 D CB -0.366 40.398 40.800 -0.060 0.000 0.963 57 D HN 0.300 nan 8.370 nan 0.000 0.450 58 L N 0.128 121.305 121.223 -0.076 0.000 1.989 58 L HA -0.200 4.141 4.340 0.000 0.000 0.211 58 L C 2.712 179.536 176.870 -0.076 0.000 1.071 58 L CA 1.462 56.256 54.840 -0.076 0.000 0.749 58 L CB -0.849 41.160 42.059 -0.084 0.000 0.890 58 L HN 0.105 nan 8.230 nan 0.000 0.431 59 A N 0.148 122.919 122.820 -0.082 0.000 1.883 59 A HA -0.181 4.139 4.320 0.000 0.000 0.217 59 A C 2.270 179.797 177.584 -0.094 0.000 1.186 59 A CA 1.498 53.484 52.037 -0.085 0.000 0.624 59 A CB -0.786 18.160 19.000 -0.090 0.000 0.822 59 A HN 0.371 nan 8.150 nan 0.000 0.444 60 L N -0.956 120.203 121.223 -0.107 0.000 2.079 60 L HA -0.215 4.125 4.340 0.000 0.000 0.210 60 L C 2.433 179.243 176.870 -0.100 0.000 1.081 60 L CA 1.781 56.545 54.840 -0.126 0.000 0.752 60 L CB -0.372 41.605 42.059 -0.136 0.000 0.896 60 L HN 0.380 nan 8.230 nan 0.000 0.433 61 K N -0.616 119.735 120.400 -0.081 0.000 2.365 61 K HA 0.047 4.367 4.320 0.000 0.000 0.197 61 K C 2.004 178.570 176.600 -0.056 0.000 1.042 61 K CA 0.714 56.962 56.287 -0.064 0.000 0.987 61 K CB 0.114 32.580 32.500 -0.057 0.000 0.779 61 K HN 0.246 nan 8.250 nan 0.000 0.484 62 A N 1.074 123.858 122.820 -0.059 0.000 1.984 62 A HA 0.329 4.649 4.320 0.000 0.000 0.214 62 A C 0.899 178.455 177.584 -0.046 0.000 1.173 62 A CA 0.940 52.947 52.037 -0.051 0.000 0.673 62 A CB 0.197 19.165 19.000 -0.053 0.000 0.830 62 A HN 0.243 nan 8.150 nan 0.000 0.453 63 A N -1.144 121.645 122.820 -0.052 0.000 2.557 63 A HA 0.524 4.844 4.320 0.000 0.000 0.292 63 A C -1.715 175.841 177.584 -0.046 0.000 1.139 63 A CA -0.222 51.789 52.037 -0.043 0.000 0.665 63 A CB 0.125 19.100 19.000 -0.041 0.000 1.285 63 A HN -0.053 nan 8.150 nan 0.000 0.433 64 D N 1.087 121.470 120.400 -0.028 0.000 2.558 64 D HA 0.414 5.055 4.640 0.000 0.000 0.221 64 D C 0.003 176.305 176.300 0.004 0.000 1.143 64 D CA 0.420 54.416 54.000 -0.007 0.000 1.010 64 D CB -0.425 40.383 40.800 0.013 0.000 1.068 64 D HN 0.747 nan 8.370 nan 0.000 0.511 65 V N -0.271 119.620 119.914 -0.039 0.000 3.158 65 V HA 0.665 4.785 4.120 0.000 0.000 0.315 65 V C -0.260 175.752 176.094 -0.136 0.000 1.148 65 V CA -0.815 61.435 62.300 -0.083 0.000 1.042 65 V CB 2.253 34.001 31.823 -0.125 0.000 1.101 65 V HN 0.321 nan 8.190 nan 0.000 0.448 66 H N 0.078 118.817 119.070 -0.552 0.000 2.895 66 H HA 0.551 5.107 4.556 0.000 0.000 0.373 66 H C -1.127 173.875 175.328 -0.542 0.000 1.174 66 H CA -0.717 54.973 56.048 -0.597 0.000 1.144 66 H CB 2.567 31.837 29.762 -0.821 0.000 1.793 66 H HN 0.595 nan 8.280 nan 0.000 0.551 67 I N 2.293 122.769 120.570 -0.157 0.000 2.363 67 I HA -0.000 4.170 4.170 0.000 0.000 0.292 67 I C 1.531 177.746 176.117 0.163 0.000 1.075 67 I CA 0.179 61.455 61.300 -0.039 0.000 1.333 67 I CB 0.959 38.945 38.000 -0.024 0.000 1.415 67 I HN 0.805 nan 8.210 nan 0.000 0.502 68 G N 7.520 116.449 108.800 0.215 0.000 2.433 68 G HA2 -0.088 3.872 3.960 0.000 0.000 0.216 68 G HA3 -0.088 3.872 3.960 0.000 0.000 0.216 68 G C 0.303 175.362 174.900 0.265 0.000 1.186 68 G CA 0.728 46.008 45.100 0.300 0.000 0.779 68 G HN 0.660 nan 8.290 nan 0.000 0.543 69 F N -3.026 116.998 119.950 0.124 0.000 2.719 69 F HA 0.707 5.234 4.527 0.000 0.000 0.309 69 F C -1.567 174.273 175.800 0.067 0.000 1.138 69 F CA -1.590 56.462 58.000 0.087 0.000 0.943 69 F CB 1.489 40.535 39.000 0.078 0.000 1.304 69 F HN 0.034 nan 8.300 nan 0.000 0.445 70 L N 2.255 123.671 121.223 0.322 0.000 2.406 70 L HA 0.498 4.838 4.340 0.000 0.000 0.272 70 L C -1.704 175.318 176.870 0.253 0.000 0.980 70 L CA -0.393 54.562 54.840 0.191 0.000 0.831 70 L CB 1.484 43.592 42.059 0.082 0.000 1.253 70 L HN 0.800 nan 8.230 nan 0.000 0.406 71 D N 4.404 124.958 120.400 0.255 0.000 2.464 71 D HA 0.192 4.832 4.640 0.000 0.000 0.243 71 D C 0.879 177.243 176.300 0.106 0.000 1.104 71 D CA -0.478 53.668 54.000 0.243 0.000 0.883 71 D CB 1.125 42.107 40.800 0.304 0.000 1.050 71 D HN 0.644 nan 8.370 nan 0.000 0.524 72 R N 2.255 122.701 120.500 -0.090 0.000 2.323 72 R HA 0.055 4.395 4.340 0.000 0.000 0.198 72 R C 0.346 176.425 176.300 -0.369 0.000 0.988 72 R CA 0.596 56.532 56.100 -0.275 0.000 1.041 72 R CB -0.202 29.853 30.300 -0.409 0.000 0.926 72 R HN 0.222 nan 8.270 nan 0.000 0.476 73 F N 0.857 120.835 119.950 0.047 0.000 2.298 73 F HA 0.091 4.618 4.527 0.000 0.000 0.282 73 F C 2.702 178.524 175.800 0.037 0.000 1.045 73 F CA 0.796 58.817 58.000 0.035 0.000 1.280 73 F CB -0.382 38.632 39.000 0.024 0.000 1.114 73 F HN 0.080 nan 8.300 nan 0.000 0.546 74 S N -0.354 115.499 115.700 0.256 0.000 2.461 74 S HA 0.257 4.727 4.470 0.000 0.000 0.228 74 S C 1.792 176.463 174.600 0.118 0.000 1.005 74 S CA 0.646 58.939 58.200 0.155 0.000 0.942 74 S CB -0.269 63.015 63.200 0.140 0.000 0.776 74 S HN 0.710 nan 8.310 nan 0.000 0.514 75 G N 0.780 109.647 108.800 0.113 0.000 2.131 75 G HA2 -0.001 3.959 3.960 0.000 0.000 0.223 75 G HA3 -0.001 3.959 3.960 0.000 0.000 0.223 75 G C 0.131 175.088 174.900 0.094 0.000 0.990 75 G CA -0.083 45.068 45.100 0.085 0.000 0.671 75 G HN 1.213 nan 8.290 nan 0.000 0.521 76 A N -0.509 122.393 122.820 0.137 0.000 2.340 76 A HA 0.872 5.192 4.320 0.000 0.000 0.268 76 A C -0.201 177.451 177.584 0.114 0.000 1.100 76 A CA 0.191 52.321 52.037 0.155 0.000 0.803 76 A CB 1.312 20.476 19.000 0.274 0.000 1.043 76 A HN 1.669 nan 8.150 nan 0.000 0.488 77 L N 2.590 123.815 121.223 0.003 0.000 2.516 77 L HA 0.618 4.958 4.340 0.000 0.000 0.267 77 L C -1.443 175.272 176.870 -0.257 0.000 0.957 77 L CA -0.174 54.598 54.840 -0.114 0.000 0.860 77 L CB 2.083 44.103 42.059 -0.066 0.000 1.265 77 L HN 0.407 nan 8.230 nan 0.000 0.403 78 V N 6.302 125.895 119.914 -0.535 0.000 2.409 78 V HA 0.564 4.684 4.120 0.000 0.000 0.291 78 V C 0.152 176.091 176.094 -0.259 0.000 1.020 78 V CA -0.419 61.592 62.300 -0.482 0.000 0.848 78 V CB 1.526 32.844 31.823 -0.841 0.000 0.990 78 V HN 0.758 nan 8.190 nan 0.000 0.430 79 I N 3.329 123.827 120.570 -0.120 0.000 2.863 79 I HA 0.908 5.079 4.170 0.000 0.000 0.311 79 I C -0.813 175.333 176.117 0.047 0.000 1.026 79 I CA -0.914 60.340 61.300 -0.077 0.000 1.077 79 I CB 2.246 40.174 38.000 -0.120 0.000 1.262 79 I HN 0.684 nan 8.210 nan 0.000 0.461 80 Y N 0.919 121.209 120.300 -0.017 0.000 2.655 80 Y HA 0.983 5.534 4.550 0.000 0.000 0.336 80 Y C -0.210 175.691 175.900 0.002 0.000 1.154 80 Y CA -0.418 57.672 58.100 -0.016 0.000 1.055 80 Y CB 1.178 39.628 38.460 -0.016 0.000 1.295 80 Y HN 1.112 nan 8.280 nan 0.000 0.465 81 G N 0.290 109.191 108.800 0.169 0.000 2.339 81 G HA2 0.386 4.346 3.960 0.000 0.000 0.275 81 G HA3 0.386 4.346 3.960 0.000 0.000 0.275 81 G C -1.134 173.791 174.900 0.043 0.000 1.323 81 G CA -0.561 44.580 45.100 0.068 0.000 0.927 81 G HN 1.403 nan 8.290 nan 0.000 0.486 82 S N -0.631 115.077 115.700 0.012 0.000 2.576 82 S HA 0.351 4.821 4.470 0.000 0.000 0.272 82 S C 1.647 176.232 174.600 -0.024 0.000 1.352 82 S CA 0.331 58.529 58.200 -0.003 0.000 1.021 82 S CB 1.443 64.641 63.200 -0.003 0.000 0.887 82 S HN 1.477 nan 8.310 nan 0.000 0.542 83 V N 3.050 122.938 119.914 -0.043 0.000 2.332 83 V HA -0.113 4.007 4.120 0.000 0.000 0.248 83 V C 2.711 178.778 176.094 -0.044 0.000 1.055 83 V CA 2.412 64.674 62.300 -0.063 0.000 1.038 83 V CB -1.798 29.978 31.823 -0.080 0.000 0.651 83 V HN 1.065 nan 8.190 nan 0.000 0.450 84 G N -0.709 108.073 108.800 -0.029 0.000 2.402 84 G HA2 -0.139 3.822 3.960 0.000 0.000 0.216 84 G HA3 -0.139 3.822 3.960 0.000 0.000 0.216 84 G C 1.767 176.651 174.900 -0.027 0.000 1.162 84 G CA 0.947 46.032 45.100 -0.025 0.000 0.777 84 G HN 0.604 nan 8.290 nan 0.000 0.539 85 A N 0.184 122.989 122.820 -0.025 0.000 1.873 85 A HA 0.089 4.409 4.320 0.000 0.000 0.215 85 A C 2.586 180.147 177.584 -0.038 0.000 1.186 85 A CA 1.782 53.802 52.037 -0.028 0.000 0.616 85 A CB -0.668 18.318 19.000 -0.023 0.000 0.823 85 A HN 0.242 nan 8.150 nan 0.000 0.442 86 V N 0.062 119.952 119.914 -0.039 0.000 2.407 86 V HA -0.257 3.864 4.120 0.000 0.000 0.248 86 V C 2.511 178.576 176.094 -0.048 0.000 1.055 86 V CA 2.287 64.560 62.300 -0.045 0.000 1.049 86 V CB -0.648 31.153 31.823 -0.037 0.000 0.662 86 V HN 0.768 nan 8.190 nan 0.000 0.455 87 E N 0.079 120.251 120.200 -0.048 0.000 2.072 87 E HA -0.287 4.063 4.350 0.000 0.000 0.191 87 E C 2.188 178.762 176.600 -0.043 0.000 0.985 87 E CA 1.543 57.914 56.400 -0.049 0.000 0.801 87 E CB 0.039 29.711 29.700 -0.047 0.000 0.750 87 E HN 0.676 nan 8.360 nan 0.000 0.452 88 E N 0.588 120.765 120.200 -0.039 0.000 2.047 88 E HA -0.130 4.220 4.350 0.000 0.000 0.191 88 E C 1.800 178.376 176.600 -0.041 0.000 0.987 88 E CA 1.512 57.890 56.400 -0.036 0.000 0.799 88 E CB -0.372 29.308 29.700 -0.032 0.000 0.752 88 E HN 0.295 nan 8.360 nan 0.000 0.449 89 A N 0.984 123.776 122.820 -0.047 0.000 1.892 89 A HA -0.203 4.117 4.320 0.000 0.000 0.218 89 A C 2.370 179.922 177.584 -0.053 0.000 1.188 89 A CA 1.817 53.821 52.037 -0.055 0.000 0.631 89 A CB -1.000 17.961 19.000 -0.065 0.000 0.822 89 A HN 0.370 nan 8.150 nan 0.000 0.447 90 L N -0.503 120.691 121.223 -0.049 0.000 1.970 90 L HA -0.213 4.127 4.340 0.000 0.000 0.212 90 L C 3.035 179.881 176.870 -0.039 0.000 1.071 90 L CA 1.787 56.601 54.840 -0.043 0.000 0.751 90 L CB -0.653 41.382 42.059 -0.040 0.000 0.889 90 L HN 0.600 nan 8.230 nan 0.000 0.432 91 S N -0.703 114.975 115.700 -0.037 0.000 2.359 91 S HA -0.271 4.199 4.470 0.000 0.000 0.223 91 S C 2.042 176.622 174.600 -0.033 0.000 1.039 91 S CA 1.527 59.708 58.200 -0.031 0.000 1.042 91 S CB -0.204 62.979 63.200 -0.029 0.000 0.915 91 S HN 0.383 nan 8.310 nan 0.000 0.439 92 Q N 0.370 120.147 119.800 -0.038 0.000 2.084 92 Q HA -0.051 4.290 4.340 0.000 0.000 0.202 92 Q C 2.485 178.455 176.000 -0.050 0.000 0.978 92 Q CA 1.961 57.739 55.803 -0.041 0.000 0.844 92 Q CB -1.380 27.332 28.738 -0.043 0.000 0.898 92 Q HN 0.668 nan 8.270 nan 0.000 0.426 93 T N 0.940 115.460 114.554 -0.057 0.000 2.821 93 T HA -0.063 4.287 4.350 0.000 0.000 0.267 93 T C 2.124 176.778 174.700 -0.078 0.000 1.046 93 T CA 1.143 63.200 62.100 -0.072 0.000 1.139 93 T CB -0.160 68.665 68.868 -0.073 0.000 0.871 93 T HN 0.026 nan 8.240 nan 0.000 0.454 94 V N 2.455 122.336 119.914 -0.055 0.000 2.261 94 V HA -0.193 3.927 4.120 0.000 0.000 0.246 94 V C 2.826 178.895 176.094 -0.041 0.000 1.047 94 V CA 2.102 64.376 62.300 -0.043 0.000 1.015 94 V CB -1.086 30.727 31.823 -0.017 0.000 0.642 94 V HN 0.622 nan 8.190 nan 0.000 0.446 95 S N 1.102 116.782 115.700 -0.033 0.000 2.382 95 S HA -0.126 4.344 4.470 0.000 0.000 0.228 95 S C 2.126 176.703 174.600 -0.038 0.000 1.027 95 S CA 1.377 59.562 58.200 -0.026 0.000 0.991 95 S CB -1.145 62.042 63.200 -0.021 0.000 0.823 95 S HN 0.574 nan 8.310 nan 0.000 0.469 96 G N 1.909 110.676 108.800 -0.056 0.000 2.422 96 G HA2 -0.053 3.907 3.960 0.000 0.000 0.218 96 G HA3 -0.053 3.907 3.960 0.000 0.000 0.218 96 G C 1.428 176.270 174.900 -0.097 0.000 1.146 96 G CA 0.894 45.953 45.100 -0.068 0.000 0.769 96 G HN 0.502 nan 8.290 nan 0.000 0.547 97 L N 0.544 121.680 121.223 -0.146 0.000 2.072 97 L HA 0.074 4.414 4.340 0.000 0.000 0.205 97 L C 3.149 179.952 176.870 -0.113 0.000 1.079 97 L CA 0.964 55.643 54.840 -0.269 0.000 0.752 97 L CB -0.575 41.203 42.059 -0.467 0.000 0.906 97 L HN 0.310 nan 8.230 nan 0.000 0.436 98 G N -0.580 108.210 108.800 -0.017 0.000 2.422 98 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 98 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 98 G C 1.750 176.674 174.900 0.040 0.000 1.140 98 G CA 0.451 45.587 45.100 0.059 0.000 0.775 98 G HN 0.224 nan 8.290 nan 0.000 0.545 99 R N -0.308 120.195 120.500 0.005 0.000 2.051 99 R HA 0.199 4.540 4.340 0.000 0.000 0.225 99 R C 2.539 178.843 176.300 0.006 0.000 1.155 99 R CA 0.621 56.723 56.100 0.003 0.000 0.945 99 R CB -0.358 29.936 30.300 -0.011 0.000 0.840 99 R HN 0.325 nan 8.270 nan 0.000 0.432 100 L N 0.396 121.612 121.223 -0.011 0.000 2.093 100 L HA -0.108 4.233 4.340 0.000 0.000 0.208 100 L C 1.617 178.501 176.870 0.024 0.000 1.085 100 L CA 1.086 55.921 54.840 -0.007 0.000 0.755 100 L CB -0.010 42.029 42.059 -0.034 0.000 0.904 100 L HN 0.275 nan 8.230 nan 0.000 0.435 101 L N -1.707 119.548 121.223 0.053 0.000 3.086 101 L HA 0.204 4.544 4.340 0.000 0.000 0.274 101 L C 0.303 177.319 176.870 0.244 0.000 1.184 101 L CA -0.191 54.745 54.840 0.160 0.000 1.002 101 L CB 0.228 42.416 42.059 0.214 0.000 1.383 101 L HN 0.162 nan 8.230 nan 0.000 0.582 102 N N 0.444 119.245 118.700 0.168 0.000 2.725 102 N HA -0.281 4.460 4.740 0.000 0.000 0.251 102 N C -0.411 175.211 175.510 0.187 0.000 1.031 102 N CA 0.523 53.654 53.050 0.136 0.000 0.720 102 N CB -1.451 37.081 38.487 0.074 0.000 0.930 102 N HN 0.362 nan 8.380 nan 0.000 0.543 103 Y N -0.113 120.187 120.300 0.000 0.000 2.357 103 Y HA 0.124 4.674 4.550 0.001 0.000 0.340 103 Y C 1.547 177.449 175.900 0.003 0.000 1.260 103 Y CA -0.142 57.959 58.100 0.002 0.000 1.425 103 Y CB 0.710 39.171 38.460 0.001 0.000 1.326 103 Y HN 0.030 nan 8.280 nan 0.000 0.580 104 T N 4.721 119.322 114.554 0.077 0.000 2.814 104 T HA 0.284 4.635 4.350 0.000 0.000 0.297 104 T C -0.372 174.391 174.700 0.105 0.000 0.956 104 T CA -0.361 61.775 62.100 0.059 0.000 1.123 104 T CB -0.102 68.772 68.868 0.009 0.000 0.902 104 T HN 0.241 nan 8.240 nan 0.000 0.528 105 L N 3.129 124.400 121.223 0.081 0.000 2.347 105 L HA 0.781 5.122 4.340 0.000 0.000 0.268 105 L C 0.566 177.468 176.870 0.052 0.000 1.019 105 L CA -0.704 54.181 54.840 0.074 0.000 0.806 105 L CB 0.998 43.092 42.059 0.058 0.000 1.339 105 L HN 0.845 nan 8.230 nan 0.000 0.463 106 C N -3.080 116.247 119.300 0.045 0.000 3.235 106 C HA 0.735 5.195 4.460 0.000 0.000 0.351 106 C C -0.634 174.374 174.990 0.030 0.000 1.520 106 C CA -0.895 58.146 59.018 0.038 0.000 1.474 106 C CB 1.598 29.364 27.740 0.044 0.000 2.019 106 C HN 0.700 nan 8.230 nan 0.000 0.446 107 E N 0.949 121.167 120.200 0.030 0.000 2.313 107 E HA 0.286 4.636 4.350 0.000 0.000 0.272 107 E C -0.497 176.117 176.600 0.024 0.000 1.038 107 E CA -0.185 56.229 56.400 0.023 0.000 0.863 107 E CB 1.343 31.056 29.700 0.023 0.000 1.060 107 E HN 0.814 nan 8.360 nan 0.000 0.402 108 M N 1.930 121.535 119.600 0.009 0.000 2.233 108 M HA 0.137 4.617 4.480 0.000 0.000 0.350 108 M C -0.352 175.940 176.300 -0.014 0.000 1.176 108 M CA 0.190 55.488 55.300 -0.004 0.000 1.150 108 M CB 0.530 33.116 32.600 -0.023 0.000 1.530 108 M HN 0.549 nan 8.290 nan 0.000 0.459 109 T N 2.020 116.550 114.554 -0.040 0.000 2.901 109 T HA 0.778 5.128 4.350 0.000 0.000 0.293 109 T C -1.378 173.078 174.700 -0.406 0.000 1.084 109 T CA -1.145 60.905 62.100 -0.084 0.000 1.008 109 T CB 1.901 70.860 68.868 0.152 0.000 1.170 109 T HN 0.724 nan 8.240 nan 0.000 0.509 110 K N 0.292 120.446 120.400 -0.410 0.000 2.546 110 K HA 0.659 4.979 4.320 0.000 0.000 0.264 110 K C -1.621 174.852 176.600 -0.211 0.000 0.937 110 K CA -0.856 55.162 56.287 -0.449 0.000 0.833 110 K CB 2.127 34.504 32.500 -0.205 0.000 1.378 110 K HN 0.545 nan 8.250 nan 0.000 0.432 111 S N 1.930 117.562 115.700 -0.112 0.000 2.561 111 S HA 0.632 5.102 4.470 0.000 0.000 0.303 111 S C -0.620 174.012 174.600 0.053 0.000 1.110 111 S CA -0.802 57.443 58.200 0.075 0.000 1.034 111 S CB 0.685 64.022 63.200 0.228 0.000 1.010 111 S HN 0.455 nan 8.310 nan 0.000 0.482 112 L N 2.348 123.616 121.223 0.074 0.000 2.371 112 L HA 0.769 5.109 4.340 0.000 0.000 0.262 112 L C -0.182 176.769 176.870 0.135 0.000 1.006 112 L CA -0.867 54.047 54.840 0.122 0.000 0.818 112 L CB 1.425 43.539 42.059 0.092 0.000 1.354 112 L HN 0.556 nan 8.230 nan 0.000 0.415 113 E N 0.000 120.320 120.200 0.199 0.000 2.725 113 E HA 0.000 4.350 4.350 0.000 0.000 0.291 113 E CA 0.000 56.437 56.400 0.061 0.000 0.976 113 E CB 0.000 29.720 29.700 0.034 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440