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_A 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 1.255 121.458 120.200 0.005 0.000 2.272 4 E HA 0.360 4.719 4.350 0.015 0.000 0.269 4 E C -1.379 175.225 176.600 0.007 0.000 0.877 4 E CA -0.662 55.742 56.400 0.006 0.000 0.755 4 E CB 2.230 31.934 29.700 0.006 0.000 1.192 4 E HN 0.213 nan 8.360 nan 0.000 0.422 5 R N 2.785 123.290 120.500 0.008 0.000 2.295 5 R HA 0.482 4.832 4.340 0.015 0.000 0.324 5 R C -0.426 175.880 176.300 0.011 0.000 0.968 5 R CA -0.684 55.422 56.100 0.010 0.000 0.837 5 R CB 0.984 31.289 30.300 0.009 0.000 1.133 5 R HN 0.325 nan 8.270 nan 0.000 0.450 6 I N 4.704 125.282 120.570 0.014 0.000 2.509 6 I HA 0.387 4.566 4.170 0.015 0.000 0.293 6 I C 0.353 176.482 176.117 0.021 0.000 1.020 6 I CA -0.983 60.326 61.300 0.015 0.000 1.088 6 I CB 1.872 39.882 38.000 0.016 0.000 1.267 6 I HN 0.535 nan 8.210 nan 0.000 0.430 7 I N 5.129 125.709 120.570 0.018 0.000 2.428 7 I HA 0.237 4.416 4.170 0.015 0.000 0.289 7 I C -0.001 176.131 176.117 0.025 0.000 1.019 7 I CA -0.367 60.946 61.300 0.021 0.000 1.351 7 I CB 0.707 38.713 38.000 0.010 0.000 1.412 7 I HN 0.461 nan 8.210 nan 0.000 0.513 8 Q N 6.158 125.985 119.800 0.045 0.000 2.337 8 Q HA 0.308 4.658 4.340 0.015 0.000 0.264 8 Q C -1.220 174.814 176.000 0.058 0.000 1.007 8 Q CA -0.551 55.288 55.803 0.059 0.000 0.727 8 Q CB 1.967 30.760 28.738 0.091 0.000 1.256 8 Q HN 0.522 nan 8.270 nan 0.000 0.467 9 E N 3.278 123.464 120.200 -0.022 0.000 2.166 9 E HA 0.126 4.485 4.350 0.015 0.000 0.279 9 E C -0.645 175.897 176.600 -0.097 0.000 1.095 9 E CA -0.198 56.112 56.400 -0.150 0.000 0.888 9 E CB 0.225 29.839 29.700 -0.142 0.000 1.041 9 E HN 0.354 nan 8.360 nan 0.000 0.414 10 F N 1.558 121.507 119.950 -0.002 0.000 2.385 10 F HA 0.547 5.083 4.527 0.016 0.000 0.336 10 F C -0.055 175.743 175.800 -0.004 0.000 1.100 10 F CA -1.185 56.814 58.000 -0.002 0.000 1.116 10 F CB 0.561 39.561 39.000 0.000 0.000 1.166 10 F HN 0.065 nan 8.300 nan 0.000 0.511 11 V N -0.126 119.903 119.914 0.193 0.000 3.087 11 V HA 0.699 4.828 4.120 0.015 0.000 0.306 11 V C -2.756 173.401 176.094 0.105 0.000 1.187 11 V CA -2.095 60.275 62.300 0.116 0.000 0.999 11 V CB 1.072 32.909 31.823 0.024 0.000 1.049 11 V HN 0.758 nan 8.190 nan 0.000 0.431 12 P HA 0.523 nan 4.420 nan 0.000 0.271 12 P C 0.336 177.630 177.300 -0.009 0.000 1.216 12 P CA 0.439 63.562 63.100 0.038 0.000 0.776 12 P CB 0.737 32.456 31.700 0.032 0.000 0.881 13 G N 1.530 110.312 108.800 -0.030 0.000 2.580 13 G HA2 0.384 4.353 3.960 0.015 0.000 0.278 13 G HA3 0.384 4.353 3.960 0.015 0.000 0.278 13 G C -0.828 173.970 174.900 -0.170 0.000 1.212 13 G CA -0.722 44.330 45.100 -0.081 0.000 0.939 13 G HN 0.413 nan 8.290 nan 0.000 0.513 14 K N 0.607 120.827 120.400 -0.300 0.000 2.449 14 K HA 0.329 4.658 4.320 0.015 0.000 0.257 14 K C -0.670 175.569 176.600 -0.602 0.000 0.989 14 K CA -0.219 55.647 56.287 -0.702 0.000 0.916 14 K CB 1.521 33.429 32.500 -0.987 0.000 1.136 14 K HN 0.601 nan 8.250 nan 0.000 0.439 15 Q N 1.957 121.575 119.800 -0.302 0.000 2.352 15 Q HA 0.224 4.573 4.340 0.015 0.000 0.270 15 Q C -1.650 174.466 176.000 0.195 0.000 1.006 15 Q CA -0.694 55.115 55.803 0.010 0.000 0.880 15 Q CB 2.016 30.744 28.738 -0.016 0.000 1.392 15 Q HN 0.300 nan 8.270 nan 0.000 0.401 16 V N 4.023 124.070 119.914 0.221 0.000 2.334 16 V HA 0.195 4.324 4.120 0.015 0.000 0.267 16 V C 0.662 176.810 176.094 0.089 0.000 1.040 16 V CA 0.022 62.410 62.300 0.147 0.000 0.866 16 V CB 0.824 32.715 31.823 0.113 0.000 1.019 16 V HN 0.998 nan 8.190 nan 0.000 0.468 17 T N 5.398 119.995 114.554 0.072 0.000 2.937 17 T HA 0.200 4.559 4.350 0.015 0.000 0.260 17 T C 0.237 174.966 174.700 0.049 0.000 1.051 17 T CA 0.930 63.061 62.100 0.052 0.000 1.141 17 T CB -0.057 68.837 68.868 0.043 0.000 0.879 17 T HN 0.549 nan 8.240 nan 0.000 0.459 18 L N -1.828 119.427 121.223 0.053 0.000 2.466 18 L HA 0.920 5.270 4.340 0.015 0.000 0.258 18 L C -1.479 175.430 176.870 0.064 0.000 0.973 18 L CA -1.791 53.084 54.840 0.059 0.000 0.826 18 L CB 1.703 43.795 42.059 0.054 0.000 1.372 18 L HN -0.148 nan 8.230 nan 0.000 0.409 19 A N 0.671 123.536 122.820 0.075 0.000 2.651 19 A HA 0.683 5.012 4.320 0.015 0.000 0.290 19 A C -1.533 176.103 177.584 0.086 0.000 1.185 19 A CA -0.208 51.865 52.037 0.060 0.000 0.746 19 A CB -0.033 18.982 19.000 0.025 0.000 1.213 19 A HN 0.951 nan 8.150 nan 0.000 0.429 20 H N 2.081 121.148 119.070 -0.005 0.000 2.495 20 H HA 0.635 5.195 4.556 0.007 0.000 0.348 20 H C -0.843 174.479 175.328 -0.010 0.000 1.113 20 H CA -0.613 55.434 56.048 -0.003 0.000 1.195 20 H CB 1.363 31.128 29.762 0.004 0.000 1.521 20 H HN 0.579 nan 8.280 nan 0.000 0.509 21 L N 6.922 127.925 121.223 -0.366 0.000 2.295 21 L HA 0.469 4.819 4.340 0.015 0.000 0.285 21 L C -1.205 175.553 176.870 -0.187 0.000 1.035 21 L CA -0.554 54.163 54.840 -0.205 0.000 0.806 21 L CB 0.622 42.572 42.059 -0.180 0.000 1.214 21 L HN 0.790 nan 8.230 nan 0.000 0.426 22 I N 5.484 126.037 120.570 -0.029 0.000 2.495 22 I HA 0.312 4.491 4.170 0.015 0.000 0.277 22 I C 0.177 176.259 176.117 -0.058 0.000 1.045 22 I CA -0.432 60.878 61.300 0.016 0.000 1.135 22 I CB 1.674 39.739 38.000 0.108 0.000 1.241 22 I HN 0.726 nan 8.210 nan 0.000 0.469 23 A N 4.059 126.796 122.820 -0.138 0.000 2.363 23 A HA 0.499 4.828 4.320 0.015 0.000 0.270 23 A C 0.098 177.469 177.584 -0.354 0.000 1.121 23 A CA -0.005 51.802 52.037 -0.384 0.000 0.800 23 A CB -0.278 18.398 19.000 -0.540 0.000 1.052 23 A HN 0.940 nan 8.150 nan 0.000 0.493 24 H N -0.074 119.008 119.070 0.021 0.000 2.847 24 H HA -0.116 4.447 4.556 0.013 0.000 0.336 24 H C -2.242 173.100 175.328 0.023 0.000 1.221 24 H CA 0.271 56.330 56.048 0.018 0.000 1.162 24 H CB -1.524 28.247 29.762 0.014 0.000 1.566 24 H HN 0.604 nan 8.280 nan 0.000 0.430 25 P HA 0.070 nan 4.420 nan 0.000 0.220 25 P C 1.080 178.416 177.300 0.060 0.000 1.152 25 P CA 1.628 64.765 63.100 0.063 0.000 0.812 25 P CB 0.596 32.320 31.700 0.041 0.000 0.792 26 G N 0.146 108.982 108.800 0.060 0.000 2.690 26 G HA2 -0.210 3.759 3.960 0.015 0.000 0.686 26 G HA3 -0.210 3.759 3.960 0.015 0.000 0.686 26 G C 0.497 175.412 174.900 0.026 0.000 1.277 26 G CA -0.052 45.074 45.100 0.043 0.000 0.799 26 G HN 0.214 nan 8.290 nan 0.000 0.613 27 E N -0.156 120.055 120.200 0.017 0.000 2.106 27 E HA -0.154 4.205 4.350 0.015 0.000 0.192 27 E C 2.035 178.639 176.600 0.007 0.000 0.984 27 E CA 1.604 58.008 56.400 0.007 0.000 0.806 27 E CB -0.018 29.684 29.700 0.003 0.000 0.750 27 E HN 0.675 nan 8.360 nan 0.000 0.458 28 E N 0.230 120.437 120.200 0.011 0.000 2.031 28 E HA -0.227 4.132 4.350 0.015 0.000 0.193 28 E C 2.244 178.853 176.600 0.014 0.000 0.994 28 E CA 1.195 57.601 56.400 0.010 0.000 0.800 28 E CB -0.177 29.529 29.700 0.010 0.000 0.752 28 E HN 0.266 nan 8.360 nan 0.000 0.447 29 L N 0.915 122.150 121.223 0.020 0.000 2.046 29 L HA -0.090 4.260 4.340 0.015 0.000 0.208 29 L C 2.326 179.214 176.870 0.029 0.000 1.077 29 L CA 2.236 57.092 54.840 0.026 0.000 0.747 29 L CB -0.830 41.249 42.059 0.033 0.000 0.896 29 L HN 0.254 nan 8.230 nan 0.000 0.432 30 A N -0.704 122.129 122.820 0.021 0.000 1.908 30 A HA -0.300 4.030 4.320 0.015 0.000 0.218 30 A C 2.468 180.058 177.584 0.010 0.000 1.181 30 A CA 2.176 54.220 52.037 0.012 0.000 0.627 30 A CB -0.640 18.355 19.000 -0.009 0.000 0.818 30 A HN 0.498 nan 8.150 nan 0.000 0.445 31 K N -0.609 119.794 120.400 0.005 0.000 2.026 31 K HA -0.158 4.171 4.320 0.015 0.000 0.208 31 K C 2.039 178.644 176.600 0.009 0.000 1.048 31 K CA 1.407 57.695 56.287 0.002 0.000 0.929 31 K CB -0.079 32.420 32.500 -0.001 0.000 0.713 31 K HN 0.198 nan 8.250 nan 0.000 0.439 32 K N 0.727 121.135 120.400 0.014 0.000 2.032 32 K HA -0.139 4.190 4.320 0.015 0.000 0.209 32 K C 2.071 178.687 176.600 0.026 0.000 1.048 32 K CA 1.383 57.678 56.287 0.014 0.000 0.927 32 K CB -0.336 32.174 32.500 0.016 0.000 0.712 32 K HN 0.292 nan 8.250 nan 0.000 0.441 33 I N -0.096 120.508 120.570 0.057 0.000 2.546 33 I HA -0.119 4.061 4.170 0.015 0.000 0.255 33 I C 0.898 177.105 176.117 0.150 0.000 1.163 33 I CA 0.893 62.267 61.300 0.122 0.000 1.457 33 I CB -0.189 37.901 38.000 0.150 0.000 1.092 33 I HN 0.380 nan 8.210 nan 0.000 0.434 34 G N 1.795 110.645 108.800 0.084 0.000 2.203 34 G HA2 -0.157 3.812 3.960 0.015 0.000 0.231 34 G HA3 -0.157 3.812 3.960 0.015 0.000 0.231 34 G C -0.015 174.942 174.900 0.095 0.000 1.058 34 G CA 0.142 45.287 45.100 0.075 0.000 0.781 34 G HN 0.351 nan 8.290 nan 0.000 0.496 35 V N -3.761 116.168 119.914 0.025 0.000 3.074 35 V HA 0.972 5.101 4.120 0.015 0.000 0.314 35 V C -2.190 173.789 176.094 -0.191 0.000 1.117 35 V CA -2.822 59.418 62.300 -0.101 0.000 1.014 35 V CB 1.699 33.470 31.823 -0.087 0.000 1.057 35 V HN 0.078 nan 8.190 nan 0.000 0.438 36 P HA 0.279 nan 4.420 nan 0.000 0.269 36 P C -0.888 176.300 177.300 -0.186 0.000 1.215 36 P CA 0.230 63.153 63.100 -0.296 0.000 0.780 36 P CB 0.327 31.757 31.700 -0.451 0.000 0.898 37 D N 1.078 121.415 120.400 -0.106 0.000 2.383 37 D HA 0.422 5.071 4.640 0.015 0.000 0.248 37 D C 0.390 176.664 176.300 -0.042 0.000 1.170 37 D CA 0.590 54.556 54.000 -0.055 0.000 0.977 37 D CB 0.262 41.044 40.800 -0.030 0.000 1.120 37 D HN 0.466 nan 8.370 nan 0.000 0.481 38 A N -0.332 122.484 122.820 -0.007 0.000 2.887 38 A HA -0.076 4.253 4.320 0.015 0.000 0.257 38 A C 0.215 177.807 177.584 0.014 0.000 1.372 38 A CA 1.098 53.144 52.037 0.015 0.000 0.879 38 A CB -2.467 16.539 19.000 0.010 0.000 1.082 38 A HN 1.101 nan 8.150 nan 0.000 0.703 39 V N -4.382 115.533 119.914 0.002 0.000 2.914 39 V HA 0.994 5.123 4.120 0.015 0.000 0.314 39 V C 0.487 176.584 176.094 0.006 0.000 1.084 39 V CA -0.606 61.709 62.300 0.026 0.000 0.963 39 V CB 1.444 33.316 31.823 0.080 0.000 1.025 39 V HN 1.950 nan 8.190 nan 0.000 0.432 40 A N 3.517 126.332 122.820 -0.007 0.000 2.327 40 A HA 0.817 5.146 4.320 0.015 0.000 0.255 40 A C -0.212 177.389 177.584 0.028 0.000 1.099 40 A CA -0.396 51.615 52.037 -0.044 0.000 0.801 40 A CB 0.220 19.172 19.000 -0.080 0.000 1.062 40 A HN 0.986 nan 8.150 nan 0.000 0.496 41 I N -0.392 120.185 120.570 0.011 0.000 2.656 41 I HA 0.491 4.670 4.170 0.015 0.000 0.292 41 I C 0.277 176.406 176.117 0.020 0.000 1.144 41 I CA -0.438 60.888 61.300 0.043 0.000 1.038 41 I CB 2.457 40.488 38.000 0.050 0.000 1.244 41 I HN 0.759 nan 8.210 nan 0.000 0.420 42 G N 6.776 115.581 108.800 0.009 0.000 2.416 42 G HA2 0.774 4.743 3.960 0.015 0.000 0.324 42 G HA3 0.774 4.743 3.960 0.015 0.000 0.324 42 G C -1.065 173.828 174.900 -0.011 0.000 1.194 42 G CA -0.356 44.740 45.100 -0.007 0.000 0.922 42 G HN 0.436 nan 8.290 nan 0.000 0.467 43 I N 2.072 122.659 120.570 0.029 0.000 2.466 43 I HA 0.425 4.605 4.170 0.015 0.000 0.289 43 I C -0.244 175.894 176.117 0.035 0.000 1.026 43 I CA -0.460 60.856 61.300 0.026 0.000 1.078 43 I CB 2.125 40.165 38.000 0.067 0.000 1.249 43 I HN 0.184 nan 8.210 nan 0.000 0.429 44 M N 5.027 124.633 119.600 0.010 0.000 2.393 44 M HA 0.409 4.898 4.480 0.015 0.000 0.299 44 M C -0.408 175.915 176.300 0.038 0.000 1.103 44 M CA -0.674 54.640 55.300 0.023 0.000 0.910 44 M CB 2.594 35.195 32.600 0.003 0.000 1.659 44 M HN 0.562 nan 8.290 nan 0.000 0.445 45 T N 2.138 116.722 114.554 0.050 0.000 2.824 45 T HA 0.840 5.199 4.350 0.015 0.000 0.280 45 T C -0.872 173.871 174.700 0.070 0.000 0.995 45 T CA -0.639 61.498 62.100 0.061 0.000 1.009 45 T CB 0.784 69.686 68.868 0.057 0.000 0.955 45 T HN 0.624 nan 8.240 nan 0.000 0.452 46 L N 2.594 123.866 121.223 0.081 0.000 2.401 46 L HA 0.695 5.044 4.340 0.015 0.000 0.266 46 L C -0.265 176.672 176.870 0.112 0.000 0.991 46 L CA -0.922 53.986 54.840 0.114 0.000 0.818 46 L CB 2.860 44.981 42.059 0.104 0.000 1.321 46 L HN 0.728 nan 8.230 nan 0.000 0.413 47 T N 1.940 116.573 114.554 0.132 0.000 2.881 47 T HA 0.477 4.836 4.350 0.015 0.000 0.290 47 T C -2.713 172.022 174.700 0.059 0.000 1.000 47 T CA -1.178 60.966 62.100 0.074 0.000 0.978 47 T CB 2.307 71.190 68.868 0.026 0.000 0.997 47 T HN 0.285 nan 8.240 nan 0.000 0.443 48 P HA 0.219 nan 4.420 nan 0.000 0.275 48 P C 1.178 178.520 177.300 0.070 0.000 1.266 48 P CA -0.296 62.837 63.100 0.056 0.000 0.793 48 P CB 0.479 32.205 31.700 0.043 0.000 1.074 49 G N 0.357 109.187 108.800 0.050 0.000 2.450 49 G HA2 -0.261 3.709 3.960 0.015 0.000 0.220 49 G HA3 -0.261 3.709 3.960 0.015 0.000 0.220 49 G C 1.133 176.033 174.900 -0.001 0.000 1.130 49 G CA 0.692 45.813 45.100 0.035 0.000 0.760 49 G HN 0.461 nan 8.290 nan 0.000 0.557 50 E N 0.271 120.465 120.200 -0.010 0.000 2.409 50 E HA 0.001 4.360 4.350 0.015 0.000 0.198 50 E C 2.576 179.176 176.600 -0.000 0.000 1.024 50 E CA 0.899 57.280 56.400 -0.031 0.000 0.861 50 E CB -0.327 29.358 29.700 -0.025 0.000 0.788 50 E HN 0.338 nan 8.360 nan 0.000 0.521 51 T N 0.081 114.663 114.554 0.045 0.000 2.929 51 T HA -0.135 4.224 4.350 0.015 0.000 0.271 51 T C 1.893 176.589 174.700 -0.008 0.000 1.085 51 T CA 0.947 63.075 62.100 0.047 0.000 1.125 51 T CB -0.184 68.770 68.868 0.144 0.000 0.874 51 T HN 0.300 nan 8.240 nan 0.000 0.494 52 A N 1.611 124.430 122.820 -0.001 0.000 1.972 52 A HA -0.062 4.267 4.320 0.015 0.000 0.219 52 A C 2.264 179.830 177.584 -0.030 0.000 1.169 52 A CA 1.370 53.401 52.037 -0.011 0.000 0.635 52 A CB -0.637 18.370 19.000 0.011 0.000 0.810 52 A HN 0.509 nan 8.150 nan 0.000 0.446 53 M N -0.733 118.845 119.600 -0.036 0.000 2.200 53 M HA -0.014 4.476 4.480 0.015 0.000 0.265 53 M C 1.988 178.259 176.300 -0.048 0.000 1.066 53 M CA 1.344 56.619 55.300 -0.041 0.000 1.127 53 M CB -0.494 32.080 32.600 -0.043 0.000 1.379 53 M HN 0.355 nan 8.290 nan 0.000 0.420 54 I N 0.382 120.920 120.570 -0.053 0.000 2.202 54 I HA -0.208 3.971 4.170 0.015 0.000 0.242 54 I C 2.791 178.855 176.117 -0.088 0.000 1.091 54 I CA 1.203 62.461 61.300 -0.070 0.000 1.368 54 I CB -0.687 37.263 38.000 -0.083 0.000 1.058 54 I HN 0.246 nan 8.210 nan 0.000 0.410 55 A N 1.149 123.913 122.820 -0.094 0.000 1.933 55 A HA -0.100 4.229 4.320 0.015 0.000 0.218 55 A C 2.442 179.977 177.584 -0.082 0.000 1.175 55 A CA 1.792 53.771 52.037 -0.097 0.000 0.628 55 A CB -1.414 17.533 19.000 -0.088 0.000 0.814 55 A HN 0.465 nan 8.150 nan 0.000 0.444 56 G N 0.035 108.792 108.800 -0.071 0.000 2.446 56 G HA2 -0.354 3.616 3.960 0.015 0.000 0.217 56 G HA3 -0.354 3.616 3.960 0.015 0.000 0.217 56 G C 1.315 176.168 174.900 -0.078 0.000 1.168 56 G CA 1.537 46.594 45.100 -0.072 0.000 0.771 56 G HN 0.564 nan 8.290 nan 0.000 0.551 57 D N 0.377 120.734 120.400 -0.071 0.000 2.092 57 D HA -0.114 4.535 4.640 0.015 0.000 0.193 57 D C 2.633 178.889 176.300 -0.074 0.000 0.994 57 D CA 0.946 54.904 54.000 -0.069 0.000 0.828 57 D CB -0.378 40.386 40.800 -0.060 0.000 0.963 57 D HN 0.299 nan 8.370 nan 0.000 0.450 58 L N 0.097 121.274 121.223 -0.077 0.000 1.990 58 L HA -0.210 4.139 4.340 0.015 0.000 0.213 58 L C 2.703 179.528 176.870 -0.076 0.000 1.072 58 L CA 1.494 56.288 54.840 -0.076 0.000 0.755 58 L CB -0.841 41.167 42.059 -0.085 0.000 0.889 58 L HN 0.110 nan 8.230 nan 0.000 0.432 59 A N 0.061 122.832 122.820 -0.082 0.000 1.902 59 A HA -0.174 4.155 4.320 0.015 0.000 0.217 59 A C 2.266 179.794 177.584 -0.094 0.000 1.181 59 A CA 1.448 53.435 52.037 -0.085 0.000 0.623 59 A CB -0.752 18.194 19.000 -0.090 0.000 0.818 59 A HN 0.372 nan 8.150 nan 0.000 0.443 60 L N -0.929 120.230 121.223 -0.106 0.000 2.079 60 L HA -0.206 4.143 4.340 0.015 0.000 0.210 60 L C 2.416 179.227 176.870 -0.099 0.000 1.081 60 L CA 1.730 56.495 54.840 -0.125 0.000 0.752 60 L CB -0.367 41.611 42.059 -0.135 0.000 0.896 60 L HN 0.380 nan 8.230 nan 0.000 0.433 61 K N -0.574 119.778 120.400 -0.080 0.000 2.365 61 K HA 0.042 4.371 4.320 0.015 0.000 0.197 61 K C 2.009 178.576 176.600 -0.055 0.000 1.042 61 K CA 0.727 56.976 56.287 -0.064 0.000 0.987 61 K CB 0.107 32.573 32.500 -0.057 0.000 0.779 61 K HN 0.244 nan 8.250 nan 0.000 0.484 62 A N 1.121 123.906 122.820 -0.059 0.000 1.984 62 A HA 0.322 4.651 4.320 0.015 0.000 0.214 62 A C 0.918 178.475 177.584 -0.045 0.000 1.173 62 A CA 0.959 52.966 52.037 -0.050 0.000 0.673 62 A CB 0.188 19.156 19.000 -0.053 0.000 0.830 62 A HN 0.245 nan 8.150 nan 0.000 0.453 63 A N -1.155 121.635 122.820 -0.051 0.000 2.557 63 A HA 0.526 4.855 4.320 0.015 0.000 0.292 63 A C -1.717 175.841 177.584 -0.044 0.000 1.139 63 A CA -0.232 51.779 52.037 -0.042 0.000 0.665 63 A CB 0.150 19.126 19.000 -0.040 0.000 1.285 63 A HN -0.051 nan 8.150 nan 0.000 0.433 64 D N 1.091 121.475 120.400 -0.026 0.000 2.558 64 D HA 0.414 5.063 4.640 0.015 0.000 0.221 64 D C 0.002 176.306 176.300 0.007 0.000 1.143 64 D CA 0.423 54.420 54.000 -0.004 0.000 1.010 64 D CB -0.405 40.403 40.800 0.014 0.000 1.068 64 D HN 0.749 nan 8.370 nan 0.000 0.511 65 V N -0.265 119.628 119.914 -0.035 0.000 3.158 65 V HA 0.665 4.794 4.120 0.015 0.000 0.315 65 V C -0.273 175.743 176.094 -0.129 0.000 1.148 65 V CA -0.807 61.446 62.300 -0.078 0.000 1.042 65 V CB 2.255 34.004 31.823 -0.122 0.000 1.101 65 V HN 0.322 nan 8.190 nan 0.000 0.448 66 H N 0.103 118.843 119.070 -0.550 0.000 2.895 66 H HA 0.555 5.119 4.556 0.015 0.000 0.373 66 H C -1.144 173.855 175.328 -0.549 0.000 1.174 66 H CA -0.716 54.969 56.048 -0.604 0.000 1.144 66 H CB 2.581 31.844 29.762 -0.831 0.000 1.793 66 H HN 0.594 nan 8.280 nan 0.000 0.551 67 I N 2.246 122.718 120.570 -0.164 0.000 2.363 67 I HA 0.008 4.188 4.170 0.015 0.000 0.292 67 I C 1.512 177.725 176.117 0.159 0.000 1.075 67 I CA 0.165 61.438 61.300 -0.044 0.000 1.333 67 I CB 1.020 39.004 38.000 -0.027 0.000 1.415 67 I HN 0.804 nan 8.210 nan 0.000 0.502 68 G N 7.478 116.406 108.800 0.214 0.000 2.414 68 G HA2 -0.077 3.893 3.960 0.015 0.000 0.215 68 G HA3 -0.077 3.893 3.960 0.015 0.000 0.215 68 G C 0.294 175.359 174.900 0.276 0.000 1.188 68 G CA 0.733 46.020 45.100 0.312 0.000 0.783 68 G HN 0.652 nan 8.290 nan 0.000 0.537 69 F N -3.008 117.017 119.950 0.124 0.000 2.741 69 F HA 0.722 5.258 4.527 0.015 0.000 0.311 69 F C -1.570 174.271 175.800 0.068 0.000 1.149 69 F CA -1.606 56.447 58.000 0.088 0.000 0.930 69 F CB 1.538 40.585 39.000 0.079 0.000 1.312 69 F HN 0.047 nan 8.300 nan 0.000 0.450 70 L N 2.102 123.526 121.223 0.334 0.000 2.406 70 L HA 0.493 4.843 4.340 0.015 0.000 0.272 70 L C -1.791 175.234 176.870 0.259 0.000 0.980 70 L CA -0.379 54.577 54.840 0.194 0.000 0.831 70 L CB 1.563 43.672 42.059 0.084 0.000 1.253 70 L HN 0.809 nan 8.230 nan 0.000 0.406 71 D N 4.375 124.929 120.400 0.257 0.000 2.464 71 D HA 0.198 4.847 4.640 0.015 0.000 0.243 71 D C 0.880 177.251 176.300 0.118 0.000 1.104 71 D CA -0.480 53.672 54.000 0.252 0.000 0.883 71 D CB 1.121 42.108 40.800 0.312 0.000 1.050 71 D HN 0.651 nan 8.370 nan 0.000 0.524 72 R N 2.171 122.627 120.500 -0.074 0.000 2.323 72 R HA 0.045 4.394 4.340 0.015 0.000 0.198 72 R C 0.345 176.431 176.300 -0.356 0.000 0.988 72 R CA 0.636 56.579 56.100 -0.262 0.000 1.041 72 R CB -0.220 29.843 30.300 -0.396 0.000 0.926 72 R HN 0.218 nan 8.270 nan 0.000 0.476 73 F N 0.828 120.806 119.950 0.048 0.000 2.298 73 F HA 0.090 4.626 4.527 0.015 0.000 0.282 73 F C 2.711 178.534 175.800 0.038 0.000 1.045 73 F CA 0.811 58.833 58.000 0.036 0.000 1.280 73 F CB -0.366 38.650 39.000 0.025 0.000 1.114 73 F HN 0.086 nan 8.300 nan 0.000 0.546 74 S N -0.397 115.459 115.700 0.260 0.000 2.436 74 S HA 0.267 4.747 4.470 0.015 0.000 0.228 74 S C 1.798 176.471 174.600 0.121 0.000 1.014 74 S CA 0.652 58.948 58.200 0.159 0.000 0.950 74 S CB -0.232 63.054 63.200 0.143 0.000 0.784 74 S HN 0.697 nan 8.310 nan 0.000 0.504 75 G N 0.803 109.673 108.800 0.117 0.000 2.131 75 G HA2 0.004 3.973 3.960 0.015 0.000 0.223 75 G HA3 0.004 3.973 3.960 0.015 0.000 0.223 75 G C 0.135 175.093 174.900 0.096 0.000 0.990 75 G CA -0.084 45.068 45.100 0.088 0.000 0.671 75 G HN 1.208 nan 8.290 nan 0.000 0.521 76 A N -0.502 122.401 122.820 0.138 0.000 2.340 76 A HA 0.867 5.196 4.320 0.015 0.000 0.268 76 A C -0.190 177.459 177.584 0.108 0.000 1.100 76 A CA 0.235 52.364 52.037 0.153 0.000 0.803 76 A CB 1.291 20.455 19.000 0.273 0.000 1.043 76 A HN 1.671 nan 8.150 nan 0.000 0.488 77 L N 2.563 123.783 121.223 -0.004 0.000 2.516 77 L HA 0.621 4.970 4.340 0.015 0.000 0.267 77 L C -1.427 175.284 176.870 -0.266 0.000 0.957 77 L CA -0.180 54.587 54.840 -0.122 0.000 0.860 77 L CB 2.111 44.129 42.059 -0.069 0.000 1.265 77 L HN 0.409 nan 8.230 nan 0.000 0.403 78 V N 6.265 125.850 119.914 -0.547 0.000 2.409 78 V HA 0.563 4.692 4.120 0.015 0.000 0.291 78 V C 0.157 176.096 176.094 -0.259 0.000 1.020 78 V CA -0.428 61.582 62.300 -0.484 0.000 0.848 78 V CB 1.523 32.842 31.823 -0.841 0.000 0.990 78 V HN 0.762 nan 8.190 nan 0.000 0.430 79 I N 3.283 123.780 120.570 -0.121 0.000 2.982 79 I HA 0.910 5.089 4.170 0.015 0.000 0.312 79 I C -0.828 175.315 176.117 0.045 0.000 1.041 79 I CA -0.909 60.344 61.300 -0.080 0.000 1.053 79 I CB 2.260 40.188 38.000 -0.121 0.000 1.248 79 I HN 0.687 nan 8.210 nan 0.000 0.471 80 Y N 0.904 121.195 120.300 -0.015 0.000 2.655 80 Y HA 0.980 5.538 4.550 0.014 0.000 0.336 80 Y C -0.222 175.680 175.900 0.004 0.000 1.154 80 Y CA -0.397 57.695 58.100 -0.013 0.000 1.055 80 Y CB 1.169 39.622 38.460 -0.013 0.000 1.295 80 Y HN 1.115 nan 8.280 nan 0.000 0.465 81 G N 0.308 109.210 108.800 0.171 0.000 2.339 81 G HA2 0.387 4.356 3.960 0.015 0.000 0.275 81 G HA3 0.387 4.356 3.960 0.015 0.000 0.275 81 G C -1.131 173.796 174.900 0.045 0.000 1.323 81 G CA -0.554 44.589 45.100 0.072 0.000 0.927 81 G HN 1.402 nan 8.290 nan 0.000 0.486 82 S N -0.624 115.084 115.700 0.014 0.000 2.576 82 S HA 0.353 4.832 4.470 0.015 0.000 0.272 82 S C 1.633 176.220 174.600 -0.022 0.000 1.352 82 S CA 0.322 58.521 58.200 -0.002 0.000 1.021 82 S CB 1.451 64.650 63.200 -0.002 0.000 0.887 82 S HN 1.466 nan 8.310 nan 0.000 0.542 83 V N 2.963 122.853 119.914 -0.041 0.000 2.392 83 V HA -0.106 4.024 4.120 0.015 0.000 0.249 83 V C 2.695 178.763 176.094 -0.043 0.000 1.059 83 V CA 2.391 64.654 62.300 -0.062 0.000 1.051 83 V CB -1.786 29.990 31.823 -0.079 0.000 0.658 83 V HN 1.064 nan 8.190 nan 0.000 0.455 84 G N -0.698 108.085 108.800 -0.029 0.000 2.402 84 G HA2 -0.130 3.840 3.960 0.015 0.000 0.216 84 G HA3 -0.130 3.840 3.960 0.015 0.000 0.216 84 G C 1.769 176.653 174.900 -0.027 0.000 1.162 84 G CA 0.934 46.019 45.100 -0.024 0.000 0.777 84 G HN 0.599 nan 8.290 nan 0.000 0.539 85 A N 0.217 123.022 122.820 -0.024 0.000 1.877 85 A HA 0.080 4.409 4.320 0.015 0.000 0.216 85 A C 2.588 180.150 177.584 -0.038 0.000 1.186 85 A CA 1.809 53.830 52.037 -0.028 0.000 0.620 85 A CB -0.698 18.289 19.000 -0.021 0.000 0.822 85 A HN 0.243 nan 8.150 nan 0.000 0.443 86 V N 0.069 119.960 119.914 -0.038 0.000 2.407 86 V HA -0.261 3.868 4.120 0.015 0.000 0.248 86 V C 2.513 178.578 176.094 -0.048 0.000 1.055 86 V CA 2.299 64.573 62.300 -0.045 0.000 1.049 86 V CB -0.671 31.130 31.823 -0.037 0.000 0.662 86 V HN 0.767 nan 8.190 nan 0.000 0.455 87 E N 0.100 120.272 120.200 -0.048 0.000 2.077 87 E HA -0.295 4.065 4.350 0.015 0.000 0.193 87 E C 2.194 178.768 176.600 -0.043 0.000 0.989 87 E CA 1.613 57.983 56.400 -0.050 0.000 0.800 87 E CB 0.020 29.692 29.700 -0.047 0.000 0.746 87 E HN 0.676 nan 8.360 nan 0.000 0.452 88 E N 0.550 120.727 120.200 -0.039 0.000 2.047 88 E HA -0.130 4.230 4.350 0.015 0.000 0.191 88 E C 1.799 178.374 176.600 -0.041 0.000 0.987 88 E CA 1.514 57.892 56.400 -0.036 0.000 0.799 88 E CB -0.378 29.303 29.700 -0.032 0.000 0.752 88 E HN 0.297 nan 8.360 nan 0.000 0.449 89 A N 0.924 123.716 122.820 -0.047 0.000 1.892 89 A HA -0.195 4.134 4.320 0.015 0.000 0.218 89 A C 2.364 179.916 177.584 -0.054 0.000 1.188 89 A CA 1.775 53.779 52.037 -0.055 0.000 0.631 89 A CB -0.954 18.007 19.000 -0.065 0.000 0.822 89 A HN 0.371 nan 8.150 nan 0.000 0.447 90 L N -0.529 120.664 121.223 -0.050 0.000 1.994 90 L HA -0.198 4.151 4.340 0.015 0.000 0.208 90 L C 3.036 179.882 176.870 -0.040 0.000 1.071 90 L CA 1.732 56.546 54.840 -0.044 0.000 0.745 90 L CB -0.603 41.431 42.059 -0.042 0.000 0.892 90 L HN 0.592 nan 8.230 nan 0.000 0.431 91 S N -0.738 114.939 115.700 -0.037 0.000 2.359 91 S HA -0.255 4.225 4.470 0.015 0.000 0.224 91 S C 2.047 176.627 174.600 -0.034 0.000 1.035 91 S CA 1.393 59.574 58.200 -0.032 0.000 1.018 91 S CB -0.178 63.004 63.200 -0.030 0.000 0.876 91 S HN 0.374 nan 8.310 nan 0.000 0.448 92 Q N 0.474 120.251 119.800 -0.038 0.000 2.084 92 Q HA -0.056 4.293 4.340 0.015 0.000 0.202 92 Q C 2.483 178.452 176.000 -0.050 0.000 0.978 92 Q CA 2.005 57.783 55.803 -0.041 0.000 0.844 92 Q CB -1.423 27.289 28.738 -0.043 0.000 0.898 92 Q HN 0.666 nan 8.270 nan 0.000 0.426 93 T N 0.953 115.473 114.554 -0.057 0.000 2.821 93 T HA -0.065 4.294 4.350 0.015 0.000 0.267 93 T C 2.123 176.776 174.700 -0.078 0.000 1.046 93 T CA 1.163 63.219 62.100 -0.073 0.000 1.139 93 T CB -0.172 68.651 68.868 -0.074 0.000 0.871 93 T HN 0.026 nan 8.240 nan 0.000 0.454 94 V N 2.424 122.305 119.914 -0.055 0.000 2.261 94 V HA -0.187 3.942 4.120 0.015 0.000 0.246 94 V C 2.834 178.903 176.094 -0.041 0.000 1.047 94 V CA 2.077 64.352 62.300 -0.043 0.000 1.015 94 V CB -1.061 30.751 31.823 -0.017 0.000 0.642 94 V HN 0.627 nan 8.190 nan 0.000 0.446 95 S N 1.083 116.762 115.700 -0.034 0.000 2.382 95 S HA -0.123 4.356 4.470 0.015 0.000 0.228 95 S C 2.123 176.700 174.600 -0.038 0.000 1.027 95 S CA 1.378 59.562 58.200 -0.026 0.000 0.991 95 S CB -1.122 62.064 63.200 -0.022 0.000 0.823 95 S HN 0.569 nan 8.310 nan 0.000 0.469 96 G N 1.932 110.698 108.800 -0.057 0.000 2.422 96 G HA2 -0.051 3.918 3.960 0.015 0.000 0.218 96 G HA3 -0.051 3.918 3.960 0.015 0.000 0.218 96 G C 1.434 176.275 174.900 -0.099 0.000 1.146 96 G CA 0.904 45.962 45.100 -0.069 0.000 0.769 96 G HN 0.504 nan 8.290 nan 0.000 0.547 97 L N 0.552 121.685 121.223 -0.149 0.000 2.072 97 L HA 0.076 4.425 4.340 0.015 0.000 0.205 97 L C 3.150 179.950 176.870 -0.116 0.000 1.079 97 L CA 0.952 55.627 54.840 -0.275 0.000 0.752 97 L CB -0.580 41.192 42.059 -0.478 0.000 0.906 97 L HN 0.311 nan 8.230 nan 0.000 0.436 98 G N -0.555 108.234 108.800 -0.018 0.000 2.422 98 G HA2 -0.233 3.736 3.960 0.015 0.000 0.218 98 G HA3 -0.233 3.736 3.960 0.015 0.000 0.218 98 G C 1.753 176.677 174.900 0.040 0.000 1.140 98 G CA 0.450 45.585 45.100 0.060 0.000 0.775 98 G HN 0.224 nan 8.290 nan 0.000 0.545 99 R N -0.314 120.189 120.500 0.004 0.000 2.051 99 R HA 0.203 4.552 4.340 0.015 0.000 0.225 99 R C 2.540 178.843 176.300 0.005 0.000 1.155 99 R CA 0.609 56.710 56.100 0.003 0.000 0.945 99 R CB -0.358 29.935 30.300 -0.011 0.000 0.840 99 R HN 0.323 nan 8.270 nan 0.000 0.432 100 L N 0.395 121.611 121.223 -0.013 0.000 2.093 100 L HA -0.110 4.239 4.340 0.015 0.000 0.208 100 L C 1.620 178.503 176.870 0.022 0.000 1.085 100 L CA 1.092 55.926 54.840 -0.009 0.000 0.755 100 L CB -0.006 42.031 42.059 -0.036 0.000 0.904 100 L HN 0.278 nan 8.230 nan 0.000 0.435 101 L N -1.730 119.524 121.223 0.050 0.000 3.086 101 L HA 0.202 4.551 4.340 0.015 0.000 0.274 101 L C 0.315 177.327 176.870 0.236 0.000 1.184 101 L CA -0.176 54.757 54.840 0.155 0.000 1.002 101 L CB 0.243 42.423 42.059 0.202 0.000 1.383 101 L HN 0.163 nan 8.230 nan 0.000 0.582 102 N N 0.366 119.165 118.700 0.165 0.000 2.738 102 N HA -0.279 4.470 4.740 0.015 0.000 0.249 102 N C -0.383 175.241 175.510 0.190 0.000 1.047 102 N CA 0.517 53.648 53.050 0.136 0.000 0.707 102 N CB -1.469 37.063 38.487 0.075 0.000 0.937 102 N HN 0.360 nan 8.380 nan 0.000 0.545 103 Y N -0.115 120.185 120.300 0.000 0.000 2.357 103 Y HA 0.112 4.671 4.550 0.014 0.000 0.340 103 Y C 1.554 177.456 175.900 0.003 0.000 1.260 103 Y CA -0.092 58.010 58.100 0.002 0.000 1.425 103 Y CB 0.685 39.146 38.460 0.001 0.000 1.326 103 Y HN 0.026 nan 8.280 nan 0.000 0.580 104 T N 4.655 119.254 114.554 0.075 0.000 2.814 104 T HA 0.295 4.654 4.350 0.015 0.000 0.297 104 T C -0.389 174.374 174.700 0.104 0.000 0.956 104 T CA -0.381 61.754 62.100 0.058 0.000 1.123 104 T CB -0.096 68.776 68.868 0.007 0.000 0.902 104 T HN 0.241 nan 8.240 nan 0.000 0.528 105 L N 3.144 124.416 121.223 0.081 0.000 2.347 105 L HA 0.785 5.134 4.340 0.015 0.000 0.268 105 L C 0.559 177.460 176.870 0.052 0.000 1.019 105 L CA -0.707 54.178 54.840 0.075 0.000 0.806 105 L CB 1.005 43.099 42.059 0.058 0.000 1.339 105 L HN 0.842 nan 8.230 nan 0.000 0.463 106 C N -3.069 116.258 119.300 0.045 0.000 3.235 106 C HA 0.735 5.204 4.460 0.015 0.000 0.351 106 C C -0.655 174.353 174.990 0.030 0.000 1.520 106 C CA -0.889 58.152 59.018 0.038 0.000 1.474 106 C CB 1.617 29.384 27.740 0.044 0.000 2.019 106 C HN 0.701 nan 8.230 nan 0.000 0.446 107 E N 0.988 121.206 120.200 0.029 0.000 2.313 107 E HA 0.284 4.643 4.350 0.015 0.000 0.272 107 E C -0.483 176.132 176.600 0.024 0.000 1.038 107 E CA -0.185 56.229 56.400 0.023 0.000 0.863 107 E CB 1.375 31.089 29.700 0.023 0.000 1.060 107 E HN 0.813 nan 8.360 nan 0.000 0.402 108 M N 2.004 121.608 119.600 0.008 0.000 2.233 108 M HA 0.124 4.614 4.480 0.015 0.000 0.350 108 M C -0.341 175.950 176.300 -0.016 0.000 1.176 108 M CA 0.225 55.522 55.300 -0.005 0.000 1.150 108 M CB 0.497 33.082 32.600 -0.025 0.000 1.530 108 M HN 0.543 nan 8.290 nan 0.000 0.459 109 T N 2.107 116.635 114.554 -0.043 0.000 2.901 109 T HA 0.772 5.131 4.350 0.015 0.000 0.293 109 T C -1.368 173.090 174.700 -0.404 0.000 1.084 109 T CA -1.152 60.897 62.100 -0.085 0.000 1.008 109 T CB 1.898 70.855 68.868 0.148 0.000 1.170 109 T HN 0.721 nan 8.240 nan 0.000 0.509 110 K N 0.343 120.508 120.400 -0.392 0.000 2.527 110 K HA 0.660 4.989 4.320 0.015 0.000 0.260 110 K C -1.588 174.893 176.600 -0.199 0.000 0.937 110 K CA -0.861 55.162 56.287 -0.439 0.000 0.826 110 K CB 2.163 34.541 32.500 -0.203 0.000 1.359 110 K HN 0.541 nan 8.250 nan 0.000 0.434 111 S N 1.992 117.630 115.700 -0.104 0.000 2.519 111 S HA 0.626 5.105 4.470 0.015 0.000 0.309 111 S C -0.569 174.063 174.600 0.054 0.000 1.100 111 S CA -0.805 57.443 58.200 0.080 0.000 1.059 111 S CB 0.647 63.987 63.200 0.233 0.000 1.008 111 S HN 0.452 nan 8.310 nan 0.000 0.478 112 L N 2.327 123.595 121.223 0.074 0.000 2.371 112 L HA 0.769 5.118 4.340 0.015 0.000 0.262 112 L C -0.160 176.791 176.870 0.136 0.000 1.006 112 L CA -0.873 54.039 54.840 0.121 0.000 0.818 112 L CB 1.390 43.504 42.059 0.092 0.000 1.354 112 L HN 0.551 nan 8.230 nan 0.000 0.415 113 E N 0.000 120.322 120.200 0.204 0.000 2.725 113 E HA 0.000 4.359 4.350 0.015 0.000 0.291 113 E CA 0.000 56.441 56.400 0.068 0.000 0.976 113 E CB 0.000 29.723 29.700 0.038 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440