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_e 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 1.239 121.442 120.200 0.005 0.000 2.272 4 E HA 0.362 4.714 4.350 0.003 0.000 0.269 4 E C -1.388 175.217 176.600 0.007 0.000 0.877 4 E CA -0.662 55.741 56.400 0.006 0.000 0.755 4 E CB 2.241 31.945 29.700 0.006 0.000 1.192 4 E HN 0.215 nan 8.360 nan 0.000 0.422 5 R N 2.768 123.273 120.500 0.008 0.000 2.295 5 R HA 0.479 4.821 4.340 0.003 0.000 0.324 5 R C -0.434 175.873 176.300 0.011 0.000 0.968 5 R CA -0.691 55.415 56.100 0.010 0.000 0.837 5 R CB 0.980 31.285 30.300 0.009 0.000 1.133 5 R HN 0.322 nan 8.270 nan 0.000 0.450 6 I N 4.723 125.301 120.570 0.014 0.000 2.509 6 I HA 0.386 4.558 4.170 0.003 0.000 0.293 6 I C 0.373 176.503 176.117 0.021 0.000 1.020 6 I CA -0.992 60.317 61.300 0.015 0.000 1.088 6 I CB 1.851 39.861 38.000 0.016 0.000 1.267 6 I HN 0.534 nan 8.210 nan 0.000 0.430 7 I N 5.163 125.743 120.570 0.018 0.000 2.428 7 I HA 0.234 4.406 4.170 0.003 0.000 0.289 7 I C 0.009 176.141 176.117 0.025 0.000 1.019 7 I CA -0.371 60.941 61.300 0.021 0.000 1.351 7 I CB 0.696 38.702 38.000 0.010 0.000 1.412 7 I HN 0.462 nan 8.210 nan 0.000 0.513 8 Q N 6.160 125.987 119.800 0.045 0.000 2.337 8 Q HA 0.305 4.646 4.340 0.003 0.000 0.264 8 Q C -1.209 174.826 176.000 0.059 0.000 1.007 8 Q CA -0.539 55.300 55.803 0.060 0.000 0.727 8 Q CB 1.930 30.723 28.738 0.091 0.000 1.256 8 Q HN 0.523 nan 8.270 nan 0.000 0.467 9 E N 3.267 123.454 120.200 -0.021 0.000 2.166 9 E HA 0.122 4.474 4.350 0.003 0.000 0.279 9 E C -0.641 175.902 176.600 -0.095 0.000 1.095 9 E CA -0.187 56.124 56.400 -0.148 0.000 0.888 9 E CB 0.218 29.833 29.700 -0.141 0.000 1.041 9 E HN 0.352 nan 8.360 nan 0.000 0.414 10 F N 1.532 121.481 119.950 -0.002 0.000 2.385 10 F HA 0.544 5.071 4.527 -0.000 0.000 0.336 10 F C -0.054 175.744 175.800 -0.004 0.000 1.100 10 F CA -1.196 56.802 58.000 -0.002 0.000 1.116 10 F CB 0.567 39.568 39.000 0.000 0.000 1.166 10 F HN 0.062 nan 8.300 nan 0.000 0.511 11 V N -0.069 119.957 119.914 0.186 0.000 3.087 11 V HA 0.689 4.811 4.120 0.003 0.000 0.306 11 V C -2.746 173.409 176.094 0.101 0.000 1.187 11 V CA -2.107 60.260 62.300 0.112 0.000 0.999 11 V CB 1.081 32.918 31.823 0.023 0.000 1.049 11 V HN 0.755 nan 8.190 nan 0.000 0.431 12 P HA 0.501 nan 4.420 nan 0.000 0.271 12 P C 0.363 177.657 177.300 -0.009 0.000 1.216 12 P CA 0.474 63.596 63.100 0.038 0.000 0.776 12 P CB 0.687 32.407 31.700 0.032 0.000 0.881 13 G N 1.634 110.416 108.800 -0.029 0.000 2.580 13 G HA2 0.360 4.321 3.960 0.003 0.000 0.278 13 G HA3 0.360 4.321 3.960 0.003 0.000 0.278 13 G C -0.792 174.008 174.900 -0.166 0.000 1.212 13 G CA -0.712 44.340 45.100 -0.079 0.000 0.939 13 G HN 0.415 nan 8.290 nan 0.000 0.513 14 K N 0.652 120.874 120.400 -0.296 0.000 2.389 14 K HA 0.323 4.644 4.320 0.003 0.000 0.261 14 K C -0.626 175.619 176.600 -0.592 0.000 1.014 14 K CA -0.213 55.656 56.287 -0.697 0.000 0.920 14 K CB 1.487 33.390 32.500 -0.994 0.000 1.149 14 K HN 0.603 nan 8.250 nan 0.000 0.444 15 Q N 1.970 121.600 119.800 -0.284 0.000 2.352 15 Q HA 0.230 4.572 4.340 0.003 0.000 0.270 15 Q C -1.655 174.464 176.000 0.199 0.000 1.006 15 Q CA -0.699 55.116 55.803 0.021 0.000 0.880 15 Q CB 2.038 30.770 28.738 -0.011 0.000 1.392 15 Q HN 0.300 nan 8.270 nan 0.000 0.401 16 V N 3.918 123.964 119.914 0.220 0.000 2.334 16 V HA 0.208 4.330 4.120 0.003 0.000 0.267 16 V C 0.640 176.788 176.094 0.089 0.000 1.040 16 V CA -0.025 62.363 62.300 0.146 0.000 0.866 16 V CB 0.869 32.758 31.823 0.111 0.000 1.019 16 V HN 0.997 nan 8.190 nan 0.000 0.468 17 T N 5.351 119.949 114.554 0.072 0.000 2.976 17 T HA 0.210 4.562 4.350 0.003 0.000 0.257 17 T C 0.222 174.951 174.700 0.048 0.000 1.051 17 T CA 0.901 63.032 62.100 0.052 0.000 1.141 17 T CB -0.051 68.843 68.868 0.044 0.000 0.881 17 T HN 0.551 nan 8.240 nan 0.000 0.461 18 L N -1.800 119.454 121.223 0.052 0.000 2.466 18 L HA 0.921 5.262 4.340 0.003 0.000 0.258 18 L C -1.512 175.396 176.870 0.063 0.000 0.973 18 L CA -1.809 53.066 54.840 0.058 0.000 0.826 18 L CB 1.680 43.770 42.059 0.052 0.000 1.372 18 L HN -0.147 nan 8.230 nan 0.000 0.409 19 A N 0.716 123.581 122.820 0.076 0.000 2.651 19 A HA 0.688 5.009 4.320 0.003 0.000 0.290 19 A C -1.550 176.087 177.584 0.089 0.000 1.185 19 A CA -0.205 51.869 52.037 0.062 0.000 0.746 19 A CB -0.007 19.009 19.000 0.026 0.000 1.213 19 A HN 0.964 nan 8.150 nan 0.000 0.429 20 H N 2.075 121.142 119.070 -0.005 0.000 2.538 20 H HA 0.641 5.199 4.556 0.003 0.000 0.353 20 H C -0.913 174.409 175.328 -0.010 0.000 1.109 20 H CA -0.625 55.421 56.048 -0.003 0.000 1.192 20 H CB 1.387 31.151 29.762 0.004 0.000 1.555 20 H HN 0.582 nan 8.280 nan 0.000 0.518 21 L N 6.926 127.922 121.223 -0.380 0.000 2.295 21 L HA 0.474 4.816 4.340 0.003 0.000 0.285 21 L C -1.219 175.532 176.870 -0.200 0.000 1.035 21 L CA -0.566 54.145 54.840 -0.213 0.000 0.806 21 L CB 0.646 42.594 42.059 -0.185 0.000 1.214 21 L HN 0.793 nan 8.230 nan 0.000 0.426 22 I N 5.526 126.074 120.570 -0.036 0.000 2.495 22 I HA 0.306 4.478 4.170 0.003 0.000 0.277 22 I C 0.215 176.295 176.117 -0.061 0.000 1.045 22 I CA -0.434 60.872 61.300 0.010 0.000 1.135 22 I CB 1.655 39.718 38.000 0.106 0.000 1.241 22 I HN 0.726 nan 8.210 nan 0.000 0.469 23 A N 4.036 126.771 122.820 -0.142 0.000 2.363 23 A HA 0.476 4.797 4.320 0.003 0.000 0.270 23 A C 0.128 177.500 177.584 -0.355 0.000 1.121 23 A CA 0.031 51.837 52.037 -0.387 0.000 0.800 23 A CB -0.298 18.372 19.000 -0.550 0.000 1.052 23 A HN 0.935 nan 8.150 nan 0.000 0.493 24 H N -0.072 119.010 119.070 0.020 0.000 2.794 24 H HA -0.118 4.440 4.556 0.003 0.000 0.334 24 H C -2.237 173.105 175.328 0.023 0.000 1.154 24 H CA 0.267 56.325 56.048 0.018 0.000 1.129 24 H CB -1.506 28.265 29.762 0.014 0.000 1.600 24 H HN 0.604 nan 8.280 nan 0.000 0.410 25 P HA 0.072 nan 4.420 nan 0.000 0.220 25 P C 1.053 178.389 177.300 0.060 0.000 1.152 25 P CA 1.641 64.778 63.100 0.063 0.000 0.812 25 P CB 0.603 32.328 31.700 0.041 0.000 0.792 26 G N 0.081 108.917 108.800 0.059 0.000 2.675 26 G HA2 -0.197 3.764 3.960 0.003 0.000 0.686 26 G HA3 -0.197 3.764 3.960 0.003 0.000 0.686 26 G C 0.468 175.384 174.900 0.026 0.000 1.215 26 G CA -0.067 45.059 45.100 0.043 0.000 0.777 26 G HN 0.201 nan 8.290 nan 0.000 0.638 27 E N -0.124 120.086 120.200 0.018 0.000 2.106 27 E HA -0.156 4.195 4.350 0.003 0.000 0.192 27 E C 2.010 178.614 176.600 0.007 0.000 0.984 27 E CA 1.617 58.021 56.400 0.007 0.000 0.806 27 E CB -0.006 29.696 29.700 0.003 0.000 0.750 27 E HN 0.675 nan 8.360 nan 0.000 0.458 28 E N 0.237 120.444 120.200 0.011 0.000 2.031 28 E HA -0.227 4.124 4.350 0.003 0.000 0.193 28 E C 2.246 178.855 176.600 0.014 0.000 0.994 28 E CA 1.207 57.613 56.400 0.010 0.000 0.800 28 E CB -0.184 29.523 29.700 0.010 0.000 0.752 28 E HN 0.265 nan 8.360 nan 0.000 0.447 29 L N 0.889 122.124 121.223 0.020 0.000 2.046 29 L HA -0.093 4.249 4.340 0.003 0.000 0.208 29 L C 2.308 179.196 176.870 0.029 0.000 1.077 29 L CA 2.233 57.089 54.840 0.027 0.000 0.747 29 L CB -0.799 41.281 42.059 0.033 0.000 0.896 29 L HN 0.256 nan 8.230 nan 0.000 0.432 30 A N -0.744 122.089 122.820 0.021 0.000 1.908 30 A HA -0.285 4.037 4.320 0.003 0.000 0.218 30 A C 2.461 180.051 177.584 0.010 0.000 1.181 30 A CA 2.095 54.139 52.037 0.012 0.000 0.627 30 A CB -0.616 18.378 19.000 -0.009 0.000 0.818 30 A HN 0.491 nan 8.150 nan 0.000 0.445 31 K N -0.545 119.858 120.400 0.005 0.000 2.026 31 K HA -0.165 4.156 4.320 0.003 0.000 0.208 31 K C 2.039 178.644 176.600 0.009 0.000 1.048 31 K CA 1.446 57.734 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 0.192 nan 8.250 nan 0.000 0.439 32 K N 0.720 121.128 120.400 0.014 0.000 2.032 32 K HA -0.144 4.178 4.320 0.003 0.000 0.209 32 K C 2.075 178.691 176.600 0.027 0.000 1.048 32 K CA 1.407 57.702 56.287 0.014 0.000 0.927 32 K CB -0.355 32.155 32.500 0.017 0.000 0.712 32 K HN 0.294 nan 8.250 nan 0.000 0.441 33 I N -0.120 120.485 120.570 0.058 0.000 2.546 33 I HA -0.116 4.055 4.170 0.003 0.000 0.255 33 I C 0.888 177.097 176.117 0.152 0.000 1.163 33 I CA 0.880 62.254 61.300 0.123 0.000 1.457 33 I CB -0.177 37.914 38.000 0.152 0.000 1.092 33 I HN 0.382 nan 8.210 nan 0.000 0.434 34 G N 1.801 110.652 108.800 0.085 0.000 2.255 34 G HA2 -0.156 3.806 3.960 0.003 0.000 0.239 34 G HA3 -0.156 3.806 3.960 0.003 0.000 0.239 34 G C -0.020 174.936 174.900 0.093 0.000 1.083 34 G CA 0.137 45.282 45.100 0.075 0.000 0.826 34 G HN 0.352 nan 8.290 nan 0.000 0.493 35 V N -3.740 116.188 119.914 0.024 0.000 3.074 35 V HA 0.974 5.095 4.120 0.003 0.000 0.314 35 V C -2.196 173.783 176.094 -0.191 0.000 1.117 35 V CA -2.814 59.424 62.300 -0.104 0.000 1.014 35 V CB 1.727 33.496 31.823 -0.090 0.000 1.057 35 V HN 0.080 nan 8.190 nan 0.000 0.438 36 P HA 0.288 nan 4.420 nan 0.000 0.269 36 P C -0.910 176.279 177.300 -0.185 0.000 1.215 36 P CA 0.202 63.125 63.100 -0.295 0.000 0.780 36 P CB 0.337 31.768 31.700 -0.449 0.000 0.898 37 D N 0.941 121.278 120.400 -0.105 0.000 2.354 37 D HA 0.424 5.066 4.640 0.003 0.000 0.247 37 D C 0.367 176.643 176.300 -0.041 0.000 1.138 37 D CA 0.593 54.560 54.000 -0.055 0.000 0.958 37 D CB 0.257 41.039 40.800 -0.030 0.000 1.144 37 D HN 0.469 nan 8.370 nan 0.000 0.458 38 A N -0.268 122.548 122.820 -0.007 0.000 2.945 38 A HA -0.072 4.250 4.320 0.003 0.000 0.251 38 A C 0.191 177.784 177.584 0.015 0.000 1.355 38 A CA 1.073 53.119 52.037 0.016 0.000 0.905 38 A CB -2.456 16.550 19.000 0.010 0.000 1.104 38 A HN 1.109 nan 8.150 nan 0.000 0.733 39 V N -4.367 115.549 119.914 0.003 0.000 2.962 39 V HA 0.989 5.110 4.120 0.003 0.000 0.313 39 V C 0.473 176.571 176.094 0.006 0.000 1.099 39 V CA -0.611 61.705 62.300 0.026 0.000 0.971 39 V CB 1.412 33.284 31.823 0.082 0.000 1.028 39 V HN 1.966 nan 8.190 nan 0.000 0.430 40 A N 3.673 126.487 122.820 -0.010 0.000 2.346 40 A HA 0.794 5.115 4.320 0.003 0.000 0.252 40 A C -0.199 177.401 177.584 0.027 0.000 1.089 40 A CA -0.319 51.691 52.037 -0.045 0.000 0.797 40 A CB 0.165 19.116 19.000 -0.081 0.000 1.047 40 A HN 0.993 nan 8.150 nan 0.000 0.494 41 I N -0.229 120.347 120.570 0.011 0.000 2.619 41 I HA 0.482 4.654 4.170 0.003 0.000 0.292 41 I C 0.332 176.461 176.117 0.020 0.000 1.100 41 I CA -0.430 60.895 61.300 0.042 0.000 1.043 41 I CB 2.414 40.444 38.000 0.050 0.000 1.239 41 I HN 0.757 nan 8.210 nan 0.000 0.420 42 G N 6.870 115.675 108.800 0.008 0.000 2.416 42 G HA2 0.767 4.729 3.960 0.003 0.000 0.324 42 G HA3 0.767 4.729 3.960 0.003 0.000 0.324 42 G C -1.018 173.876 174.900 -0.011 0.000 1.194 42 G CA -0.355 44.741 45.100 -0.007 0.000 0.922 42 G HN 0.442 nan 8.290 nan 0.000 0.467 43 I N 2.066 122.654 120.570 0.029 0.000 2.436 43 I HA 0.425 4.597 4.170 0.003 0.000 0.289 43 I C -0.224 175.914 176.117 0.035 0.000 1.010 43 I CA -0.455 60.861 61.300 0.026 0.000 1.098 43 I CB 2.120 40.160 38.000 0.067 0.000 1.266 43 I HN 0.188 nan 8.210 nan 0.000 0.434 44 M N 5.014 124.620 119.600 0.010 0.000 2.393 44 M HA 0.412 4.894 4.480 0.003 0.000 0.299 44 M C -0.422 175.900 176.300 0.037 0.000 1.103 44 M CA -0.677 54.637 55.300 0.023 0.000 0.910 44 M CB 2.586 35.187 32.600 0.002 0.000 1.659 44 M HN 0.560 nan 8.290 nan 0.000 0.445 45 T N 2.115 116.699 114.554 0.049 0.000 2.794 45 T HA 0.840 5.192 4.350 0.003 0.000 0.280 45 T C -0.875 173.866 174.700 0.069 0.000 0.987 45 T CA -0.638 61.498 62.100 0.060 0.000 0.993 45 T CB 0.787 69.689 68.868 0.056 0.000 0.939 45 T HN 0.627 nan 8.240 nan 0.000 0.449 46 L N 2.597 123.868 121.223 0.080 0.000 2.388 46 L HA 0.705 5.046 4.340 0.003 0.000 0.264 46 L C -0.270 176.667 176.870 0.113 0.000 0.998 46 L CA -0.935 53.973 54.840 0.113 0.000 0.817 46 L CB 2.864 44.983 42.059 0.101 0.000 1.338 46 L HN 0.731 nan 8.230 nan 0.000 0.414 47 T N 1.843 116.478 114.554 0.136 0.000 2.881 47 T HA 0.470 4.821 4.350 0.003 0.000 0.290 47 T C -2.719 172.020 174.700 0.066 0.000 1.000 47 T CA -1.172 60.975 62.100 0.078 0.000 0.978 47 T CB 2.302 71.188 68.868 0.029 0.000 0.997 47 T HN 0.288 nan 8.240 nan 0.000 0.443 48 P HA 0.216 nan 4.420 nan 0.000 0.275 48 P C 1.171 178.513 177.300 0.070 0.000 1.266 48 P CA -0.289 62.846 63.100 0.058 0.000 0.793 48 P CB 0.489 32.215 31.700 0.045 0.000 1.074 49 G N 0.371 109.200 108.800 0.049 0.000 2.450 49 G HA2 -0.256 3.706 3.960 0.003 0.000 0.220 49 G HA3 -0.256 3.706 3.960 0.003 0.000 0.220 49 G C 1.133 176.031 174.900 -0.003 0.000 1.130 49 G CA 0.674 45.794 45.100 0.033 0.000 0.760 49 G HN 0.461 nan 8.290 nan 0.000 0.557 50 E N 0.248 120.442 120.200 -0.010 0.000 2.409 50 E HA 0.008 4.360 4.350 0.003 0.000 0.198 50 E C 2.579 179.179 176.600 -0.001 0.000 1.024 50 E CA 0.853 57.235 56.400 -0.031 0.000 0.861 50 E CB -0.310 29.375 29.700 -0.024 0.000 0.788 50 E HN 0.328 nan 8.360 nan 0.000 0.521 51 T N 0.120 114.700 114.554 0.044 0.000 2.929 51 T HA -0.144 4.208 4.350 0.003 0.000 0.271 51 T C 1.898 176.593 174.700 -0.010 0.000 1.085 51 T CA 0.974 63.101 62.100 0.045 0.000 1.125 51 T CB -0.194 68.757 68.868 0.138 0.000 0.874 51 T HN 0.300 nan 8.240 nan 0.000 0.494 52 A N 1.569 124.387 122.820 -0.003 0.000 1.972 52 A HA -0.065 4.257 4.320 0.003 0.000 0.219 52 A C 2.253 179.819 177.584 -0.031 0.000 1.169 52 A CA 1.374 53.404 52.037 -0.013 0.000 0.635 52 A CB -0.644 18.362 19.000 0.010 0.000 0.810 52 A HN 0.519 nan 8.150 nan 0.000 0.446 53 M N -0.753 118.825 119.600 -0.037 0.000 2.200 53 M HA 0.005 4.487 4.480 0.003 0.000 0.265 53 M C 1.969 178.240 176.300 -0.049 0.000 1.066 53 M CA 1.303 56.578 55.300 -0.041 0.000 1.127 53 M CB -0.486 32.088 32.600 -0.043 0.000 1.379 53 M HN 0.346 nan 8.290 nan 0.000 0.420 54 I N 0.462 121.000 120.570 -0.054 0.000 2.202 54 I HA -0.210 3.962 4.170 0.003 0.000 0.242 54 I C 2.813 178.877 176.117 -0.088 0.000 1.091 54 I CA 1.205 62.463 61.300 -0.070 0.000 1.368 54 I CB -0.705 37.245 38.000 -0.083 0.000 1.058 54 I HN 0.250 nan 8.210 nan 0.000 0.410 55 A N 1.192 123.955 122.820 -0.095 0.000 1.902 55 A HA -0.117 4.205 4.320 0.003 0.000 0.217 55 A C 2.452 179.987 177.584 -0.082 0.000 1.181 55 A CA 1.868 53.846 52.037 -0.098 0.000 0.623 55 A CB -1.462 17.484 19.000 -0.089 0.000 0.818 55 A HN 0.465 nan 8.150 nan 0.000 0.443 56 G N -0.024 108.734 108.800 -0.071 0.000 2.476 56 G HA2 -0.358 3.604 3.960 0.003 0.000 0.218 56 G HA3 -0.358 3.604 3.960 0.003 0.000 0.218 56 G C 1.310 176.163 174.900 -0.078 0.000 1.164 56 G CA 1.563 46.620 45.100 -0.072 0.000 0.768 56 G HN 0.572 nan 8.290 nan 0.000 0.560 57 D N 0.368 120.725 120.400 -0.071 0.000 2.092 57 D HA -0.113 4.529 4.640 0.003 0.000 0.193 57 D C 2.627 178.883 176.300 -0.074 0.000 0.994 57 D CA 0.942 54.900 54.000 -0.069 0.000 0.828 57 D CB -0.374 40.390 40.800 -0.060 0.000 0.963 57 D HN 0.301 nan 8.370 nan 0.000 0.450 58 L N 0.090 121.267 121.223 -0.077 0.000 1.990 58 L HA -0.204 4.138 4.340 0.003 0.000 0.213 58 L C 2.701 179.526 176.870 -0.076 0.000 1.072 58 L CA 1.470 56.265 54.840 -0.076 0.000 0.755 58 L CB -0.828 41.180 42.059 -0.085 0.000 0.889 58 L HN 0.111 nan 8.230 nan 0.000 0.432 59 A N 0.100 122.871 122.820 -0.082 0.000 1.902 59 A HA -0.175 4.147 4.320 0.003 0.000 0.217 59 A C 2.265 179.793 177.584 -0.093 0.000 1.181 59 A CA 1.439 53.426 52.037 -0.084 0.000 0.623 59 A CB -0.763 18.183 19.000 -0.090 0.000 0.818 59 A HN 0.368 nan 8.150 nan 0.000 0.443 60 L N -0.902 120.257 121.223 -0.106 0.000 2.079 60 L HA -0.220 4.121 4.340 0.003 0.000 0.210 60 L C 2.428 179.239 176.870 -0.098 0.000 1.081 60 L CA 1.800 56.565 54.840 -0.124 0.000 0.752 60 L CB -0.380 41.598 42.059 -0.134 0.000 0.896 60 L HN 0.379 nan 8.230 nan 0.000 0.433 61 K N -0.624 119.729 120.400 -0.080 0.000 2.365 61 K HA 0.046 4.367 4.320 0.003 0.000 0.197 61 K C 1.991 178.558 176.600 -0.055 0.000 1.042 61 K CA 0.718 56.966 56.287 -0.064 0.000 0.987 61 K CB 0.115 32.581 32.500 -0.057 0.000 0.779 61 K HN 0.249 nan 8.250 nan 0.000 0.484 62 A N 1.061 123.845 122.820 -0.059 0.000 1.984 62 A HA 0.337 4.658 4.320 0.003 0.000 0.214 62 A C 0.890 178.447 177.584 -0.045 0.000 1.173 62 A CA 0.898 52.905 52.037 -0.050 0.000 0.673 62 A CB 0.214 19.182 19.000 -0.052 0.000 0.830 62 A HN 0.240 nan 8.150 nan 0.000 0.453 63 A N -1.127 121.663 122.820 -0.051 0.000 2.557 63 A HA 0.526 4.848 4.320 0.003 0.000 0.292 63 A C -1.719 175.838 177.584 -0.044 0.000 1.139 63 A CA -0.231 51.780 52.037 -0.043 0.000 0.665 63 A CB 0.156 19.132 19.000 -0.041 0.000 1.285 63 A HN -0.054 nan 8.150 nan 0.000 0.433 64 D N 1.101 121.485 120.400 -0.026 0.000 2.558 64 D HA 0.414 5.056 4.640 0.003 0.000 0.221 64 D C 0.007 176.311 176.300 0.007 0.000 1.143 64 D CA 0.406 54.403 54.000 -0.005 0.000 1.010 64 D CB -0.405 40.403 40.800 0.014 0.000 1.068 64 D HN 0.748 nan 8.370 nan 0.000 0.511 65 V N -0.317 119.577 119.914 -0.034 0.000 3.158 65 V HA 0.669 4.791 4.120 0.003 0.000 0.315 65 V C -0.274 175.749 176.094 -0.120 0.000 1.148 65 V CA -0.799 61.455 62.300 -0.077 0.000 1.042 65 V CB 2.251 34.001 31.823 -0.123 0.000 1.101 65 V HN 0.322 nan 8.190 nan 0.000 0.448 66 H N 0.041 118.783 119.070 -0.546 0.000 2.895 66 H HA 0.553 5.111 4.556 0.003 0.000 0.373 66 H C -1.154 173.849 175.328 -0.542 0.000 1.174 66 H CA -0.727 54.965 56.048 -0.592 0.000 1.144 66 H CB 2.583 31.862 29.762 -0.805 0.000 1.793 66 H HN 0.593 nan 8.280 nan 0.000 0.551 67 I N 2.231 122.708 120.570 -0.155 0.000 2.363 67 I HA 0.009 4.180 4.170 0.003 0.000 0.292 67 I C 1.514 177.728 176.117 0.161 0.000 1.075 67 I CA 0.166 61.442 61.300 -0.040 0.000 1.333 67 I CB 1.018 39.002 38.000 -0.025 0.000 1.415 67 I HN 0.806 nan 8.210 nan 0.000 0.502 68 G N 7.486 116.412 108.800 0.211 0.000 2.414 68 G HA2 -0.081 3.880 3.960 0.003 0.000 0.215 68 G HA3 -0.081 3.880 3.960 0.003 0.000 0.215 68 G C 0.295 175.354 174.900 0.265 0.000 1.188 68 G CA 0.742 46.022 45.100 0.301 0.000 0.783 68 G HN 0.654 nan 8.290 nan 0.000 0.537 69 F N -3.006 117.018 119.950 0.124 0.000 2.741 69 F HA 0.718 5.247 4.527 0.002 0.000 0.311 69 F C -1.560 174.281 175.800 0.067 0.000 1.149 69 F CA -1.605 56.447 58.000 0.087 0.000 0.930 69 F CB 1.513 40.560 39.000 0.078 0.000 1.312 69 F HN 0.048 nan 8.300 nan 0.000 0.450 70 L N 2.119 123.535 121.223 0.322 0.000 2.406 70 L HA 0.507 4.849 4.340 0.003 0.000 0.272 70 L C -1.795 175.228 176.870 0.254 0.000 0.980 70 L CA -0.388 54.564 54.840 0.187 0.000 0.831 70 L CB 1.580 43.687 42.059 0.080 0.000 1.253 70 L HN 0.811 nan 8.230 nan 0.000 0.406 71 D N 4.310 124.861 120.400 0.251 0.000 2.461 71 D HA 0.202 4.843 4.640 0.003 0.000 0.240 71 D C 0.824 177.188 176.300 0.108 0.000 1.094 71 D CA -0.486 53.661 54.000 0.244 0.000 0.868 71 D CB 1.171 42.157 40.800 0.309 0.000 1.062 71 D HN 0.651 nan 8.370 nan 0.000 0.530 72 R N 2.266 122.716 120.500 -0.084 0.000 2.323 72 R HA 0.057 4.399 4.340 0.003 0.000 0.198 72 R C 0.312 176.390 176.300 -0.369 0.000 0.988 72 R CA 0.596 56.536 56.100 -0.268 0.000 1.041 72 R CB -0.212 29.848 30.300 -0.401 0.000 0.926 72 R HN 0.217 nan 8.270 nan 0.000 0.476 73 F N 0.817 120.795 119.950 0.048 0.000 2.298 73 F HA 0.092 4.620 4.527 0.002 0.000 0.282 73 F C 2.709 178.532 175.800 0.038 0.000 1.045 73 F CA 0.814 58.836 58.000 0.036 0.000 1.280 73 F CB -0.393 38.623 39.000 0.025 0.000 1.114 73 F HN 0.086 nan 8.300 nan 0.000 0.546 74 S N -0.376 115.479 115.700 0.257 0.000 2.436 74 S HA 0.263 4.734 4.470 0.003 0.000 0.228 74 S C 1.797 176.468 174.600 0.119 0.000 1.014 74 S CA 0.649 58.944 58.200 0.157 0.000 0.950 74 S CB -0.258 63.027 63.200 0.143 0.000 0.784 74 S HN 0.708 nan 8.310 nan 0.000 0.504 75 G N 0.799 109.667 108.800 0.114 0.000 2.131 75 G HA2 0.000 3.962 3.960 0.003 0.000 0.223 75 G HA3 0.000 3.962 3.960 0.003 0.000 0.223 75 G C 0.133 175.089 174.900 0.094 0.000 0.990 75 G CA -0.082 45.069 45.100 0.085 0.000 0.671 75 G HN 1.214 nan 8.290 nan 0.000 0.521 76 A N -0.499 122.403 122.820 0.137 0.000 2.340 76 A HA 0.866 5.187 4.320 0.003 0.000 0.268 76 A C -0.191 177.458 177.584 0.108 0.000 1.100 76 A CA 0.219 52.348 52.037 0.153 0.000 0.803 76 A CB 1.293 20.457 19.000 0.274 0.000 1.043 76 A HN 1.671 nan 8.150 nan 0.000 0.488 77 L N 2.629 123.850 121.223 -0.003 0.000 2.516 77 L HA 0.623 4.965 4.340 0.003 0.000 0.267 77 L C -1.427 175.287 176.870 -0.261 0.000 0.957 77 L CA -0.180 54.587 54.840 -0.121 0.000 0.860 77 L CB 2.106 44.123 42.059 -0.070 0.000 1.265 77 L HN 0.410 nan 8.230 nan 0.000 0.403 78 V N 6.266 125.856 119.914 -0.539 0.000 2.409 78 V HA 0.568 4.690 4.120 0.003 0.000 0.291 78 V C 0.136 176.076 176.094 -0.256 0.000 1.020 78 V CA -0.425 61.590 62.300 -0.476 0.000 0.848 78 V CB 1.542 32.874 31.823 -0.818 0.000 0.990 78 V HN 0.761 nan 8.190 nan 0.000 0.430 79 I N 3.259 123.758 120.570 -0.119 0.000 2.863 79 I HA 0.909 5.081 4.170 0.003 0.000 0.311 79 I C -0.839 175.304 176.117 0.044 0.000 1.026 79 I CA -0.919 60.333 61.300 -0.080 0.000 1.077 79 I CB 2.265 40.193 38.000 -0.122 0.000 1.262 79 I HN 0.687 nan 8.210 nan 0.000 0.461 80 Y N 0.976 121.266 120.300 -0.017 0.000 2.655 80 Y HA 0.987 5.538 4.550 0.002 0.000 0.336 80 Y C -0.202 175.698 175.900 0.000 0.000 1.154 80 Y CA -0.413 57.677 58.100 -0.016 0.000 1.055 80 Y CB 1.196 39.647 38.460 -0.015 0.000 1.295 80 Y HN 1.113 nan 8.280 nan 0.000 0.465 81 G N 0.293 109.190 108.800 0.162 0.000 2.339 81 G HA2 0.384 4.346 3.960 0.003 0.000 0.275 81 G HA3 0.384 4.346 3.960 0.003 0.000 0.275 81 G C -1.139 173.786 174.900 0.042 0.000 1.323 81 G CA -0.557 44.582 45.100 0.065 0.000 0.927 81 G HN 1.396 nan 8.290 nan 0.000 0.486 82 S N -0.615 115.093 115.700 0.012 0.000 2.576 82 S HA 0.354 4.826 4.470 0.003 0.000 0.272 82 S C 1.643 176.229 174.600 -0.024 0.000 1.352 82 S CA 0.327 58.525 58.200 -0.003 0.000 1.021 82 S CB 1.446 64.644 63.200 -0.003 0.000 0.887 82 S HN 1.469 nan 8.310 nan 0.000 0.542 83 V N 3.047 122.935 119.914 -0.042 0.000 2.332 83 V HA -0.112 4.009 4.120 0.003 0.000 0.248 83 V C 2.726 178.793 176.094 -0.044 0.000 1.055 83 V CA 2.407 64.669 62.300 -0.063 0.000 1.038 83 V CB -1.817 29.958 31.823 -0.080 0.000 0.651 83 V HN 1.065 nan 8.190 nan 0.000 0.450 84 G N -0.651 108.132 108.800 -0.029 0.000 2.402 84 G HA2 -0.158 3.803 3.960 0.003 0.000 0.216 84 G HA3 -0.158 3.803 3.960 0.003 0.000 0.216 84 G C 1.771 176.654 174.900 -0.028 0.000 1.162 84 G CA 0.989 46.074 45.100 -0.025 0.000 0.777 84 G HN 0.607 nan 8.290 nan 0.000 0.539 85 A N 0.150 122.954 122.820 -0.025 0.000 1.877 85 A HA 0.086 4.408 4.320 0.003 0.000 0.216 85 A C 2.595 180.156 177.584 -0.039 0.000 1.186 85 A CA 1.810 53.830 52.037 -0.029 0.000 0.620 85 A CB -0.690 18.297 19.000 -0.023 0.000 0.822 85 A HN 0.248 nan 8.150 nan 0.000 0.443 86 V N 0.080 119.971 119.914 -0.040 0.000 2.407 86 V HA -0.262 3.860 4.120 0.003 0.000 0.248 86 V C 2.517 178.581 176.094 -0.049 0.000 1.055 86 V CA 2.299 64.572 62.300 -0.046 0.000 1.049 86 V CB -0.669 31.131 31.823 -0.038 0.000 0.662 86 V HN 0.767 nan 8.190 nan 0.000 0.455 87 E N 0.068 120.239 120.200 -0.049 0.000 2.072 87 E HA -0.292 4.059 4.350 0.003 0.000 0.191 87 E C 2.187 178.761 176.600 -0.043 0.000 0.985 87 E CA 1.595 57.965 56.400 -0.050 0.000 0.801 87 E CB 0.038 29.709 29.700 -0.048 0.000 0.750 87 E HN 0.681 nan 8.360 nan 0.000 0.452 88 E N 0.548 120.724 120.200 -0.039 0.000 2.046 88 E HA -0.117 4.235 4.350 0.003 0.000 0.190 88 E C 1.806 178.381 176.600 -0.041 0.000 0.982 88 E CA 1.491 57.869 56.400 -0.036 0.000 0.800 88 E CB -0.380 29.301 29.700 -0.032 0.000 0.756 88 E HN 0.289 nan 8.360 nan 0.000 0.449 89 A N 0.994 123.785 122.820 -0.047 0.000 1.892 89 A HA -0.202 4.120 4.320 0.003 0.000 0.218 89 A C 2.368 179.920 177.584 -0.053 0.000 1.188 89 A CA 1.807 53.811 52.037 -0.055 0.000 0.631 89 A CB -0.988 17.973 19.000 -0.065 0.000 0.822 89 A HN 0.372 nan 8.150 nan 0.000 0.447 90 L N -0.514 120.679 121.223 -0.050 0.000 1.994 90 L HA -0.207 4.135 4.340 0.003 0.000 0.208 90 L C 3.038 179.884 176.870 -0.039 0.000 1.071 90 L CA 1.760 56.574 54.840 -0.044 0.000 0.745 90 L CB -0.622 41.412 42.059 -0.041 0.000 0.892 90 L HN 0.599 nan 8.230 nan 0.000 0.431 91 S N -0.716 114.962 115.700 -0.037 0.000 2.359 91 S HA -0.265 4.207 4.470 0.003 0.000 0.223 91 S C 2.045 176.625 174.600 -0.033 0.000 1.039 91 S CA 1.470 59.651 58.200 -0.031 0.000 1.042 91 S CB -0.200 62.982 63.200 -0.029 0.000 0.915 91 S HN 0.379 nan 8.310 nan 0.000 0.439 92 Q N 0.432 120.209 119.800 -0.038 0.000 2.084 92 Q HA -0.060 4.282 4.340 0.003 0.000 0.202 92 Q C 2.492 178.462 176.000 -0.050 0.000 0.978 92 Q CA 2.010 57.788 55.803 -0.041 0.000 0.844 92 Q CB -1.420 27.293 28.738 -0.043 0.000 0.898 92 Q HN 0.671 nan 8.270 nan 0.000 0.426 93 T N 0.960 115.480 114.554 -0.057 0.000 2.821 93 T HA -0.066 4.285 4.350 0.003 0.000 0.267 93 T C 2.126 176.779 174.700 -0.078 0.000 1.046 93 T CA 1.176 63.233 62.100 -0.072 0.000 1.139 93 T CB -0.172 68.651 68.868 -0.074 0.000 0.871 93 T HN 0.028 nan 8.240 nan 0.000 0.454 94 V N 2.421 122.302 119.914 -0.055 0.000 2.261 94 V HA -0.188 3.934 4.120 0.003 0.000 0.246 94 V C 2.831 178.900 176.094 -0.041 0.000 1.047 94 V CA 2.077 64.351 62.300 -0.043 0.000 1.015 94 V CB -1.076 30.736 31.823 -0.018 0.000 0.642 94 V HN 0.623 nan 8.190 nan 0.000 0.446 95 S N 1.127 116.808 115.700 -0.033 0.000 2.382 95 S HA -0.131 4.341 4.470 0.003 0.000 0.228 95 S C 2.125 176.703 174.600 -0.038 0.000 1.027 95 S CA 1.396 59.580 58.200 -0.026 0.000 0.991 95 S CB -1.154 62.033 63.200 -0.021 0.000 0.823 95 S HN 0.574 nan 8.310 nan 0.000 0.469 96 G N 1.887 110.654 108.800 -0.056 0.000 2.422 96 G HA2 -0.053 3.909 3.960 0.003 0.000 0.218 96 G HA3 -0.053 3.909 3.960 0.003 0.000 0.218 96 G C 1.430 176.271 174.900 -0.097 0.000 1.146 96 G CA 0.899 45.959 45.100 -0.068 0.000 0.769 96 G HN 0.504 nan 8.290 nan 0.000 0.547 97 L N 0.526 121.662 121.223 -0.146 0.000 2.072 97 L HA 0.080 4.422 4.340 0.003 0.000 0.205 97 L C 3.149 179.952 176.870 -0.113 0.000 1.079 97 L CA 0.939 55.617 54.840 -0.270 0.000 0.752 97 L CB -0.571 41.205 42.059 -0.471 0.000 0.906 97 L HN 0.310 nan 8.230 nan 0.000 0.436 98 G N -0.558 108.232 108.800 -0.017 0.000 2.422 98 G HA2 -0.235 3.727 3.960 0.003 0.000 0.218 98 G HA3 -0.235 3.727 3.960 0.003 0.000 0.218 98 G C 1.750 176.675 174.900 0.041 0.000 1.140 98 G CA 0.450 45.586 45.100 0.060 0.000 0.775 98 G HN 0.222 nan 8.290 nan 0.000 0.545 99 R N -0.319 120.184 120.500 0.006 0.000 2.051 99 R HA 0.203 4.544 4.340 0.003 0.000 0.225 99 R C 2.551 178.855 176.300 0.007 0.000 1.155 99 R CA 0.606 56.708 56.100 0.004 0.000 0.945 99 R CB -0.364 29.930 30.300 -0.011 0.000 0.840 99 R HN 0.322 nan 8.270 nan 0.000 0.432 100 L N 0.422 121.638 121.223 -0.011 0.000 2.093 100 L HA -0.117 4.224 4.340 0.003 0.000 0.208 100 L C 1.615 178.500 176.870 0.024 0.000 1.085 100 L CA 1.110 55.946 54.840 -0.007 0.000 0.755 100 L CB -0.020 42.019 42.059 -0.034 0.000 0.904 100 L HN 0.279 nan 8.230 nan 0.000 0.435 101 L N -1.725 119.531 121.223 0.054 0.000 2.966 101 L HA 0.204 4.545 4.340 0.003 0.000 0.262 101 L C 0.322 177.339 176.870 0.244 0.000 1.165 101 L CA -0.184 54.753 54.840 0.162 0.000 0.978 101 L CB 0.221 42.412 42.059 0.219 0.000 1.337 101 L HN 0.158 nan 8.230 nan 0.000 0.563 102 N N 0.422 119.223 118.700 0.169 0.000 2.725 102 N HA -0.281 4.460 4.740 0.003 0.000 0.251 102 N C -0.380 175.243 175.510 0.189 0.000 1.031 102 N CA 0.526 53.658 53.050 0.137 0.000 0.720 102 N CB -1.441 37.091 38.487 0.075 0.000 0.930 102 N HN 0.361 nan 8.380 nan 0.000 0.543 103 Y N -0.123 120.177 120.300 0.000 0.000 2.357 103 Y HA 0.108 4.660 4.550 0.004 0.000 0.340 103 Y C 1.561 177.463 175.900 0.003 0.000 1.260 103 Y CA -0.080 58.022 58.100 0.002 0.000 1.425 103 Y CB 0.683 39.144 38.460 0.001 0.000 1.326 103 Y HN 0.025 nan 8.280 nan 0.000 0.580 104 T N 4.681 119.280 114.554 0.074 0.000 2.814 104 T HA 0.291 4.642 4.350 0.003 0.000 0.297 104 T C -0.386 174.377 174.700 0.106 0.000 0.956 104 T CA -0.375 61.761 62.100 0.059 0.000 1.123 104 T CB -0.099 68.774 68.868 0.008 0.000 0.902 104 T HN 0.240 nan 8.240 nan 0.000 0.528 105 L N 3.143 124.415 121.223 0.082 0.000 2.347 105 L HA 0.780 5.122 4.340 0.003 0.000 0.268 105 L C 0.568 177.470 176.870 0.052 0.000 1.019 105 L CA -0.706 54.179 54.840 0.075 0.000 0.806 105 L CB 1.002 43.096 42.059 0.058 0.000 1.339 105 L HN 0.844 nan 8.230 nan 0.000 0.463 106 C N -3.059 116.268 119.300 0.045 0.000 3.235 106 C HA 0.737 5.199 4.460 0.003 0.000 0.351 106 C C -0.615 174.393 174.990 0.030 0.000 1.520 106 C CA -0.888 58.152 59.018 0.038 0.000 1.474 106 C CB 1.605 29.371 27.740 0.044 0.000 2.019 106 C HN 0.702 nan 8.230 nan 0.000 0.446 107 E N 0.946 121.164 120.200 0.030 0.000 2.313 107 E HA 0.283 4.635 4.350 0.003 0.000 0.272 107 E C -0.489 176.125 176.600 0.025 0.000 1.038 107 E CA -0.194 56.220 56.400 0.023 0.000 0.863 107 E CB 1.344 31.058 29.700 0.023 0.000 1.060 107 E HN 0.813 nan 8.360 nan 0.000 0.402 108 M N 1.940 121.546 119.600 0.009 0.000 2.233 108 M HA 0.127 4.609 4.480 0.003 0.000 0.350 108 M C -0.343 175.949 176.300 -0.013 0.000 1.176 108 M CA 0.208 55.506 55.300 -0.003 0.000 1.150 108 M CB 0.504 33.090 32.600 -0.023 0.000 1.530 108 M HN 0.545 nan 8.290 nan 0.000 0.459 109 T N 2.098 116.630 114.554 -0.035 0.000 2.901 109 T HA 0.775 5.126 4.350 0.003 0.000 0.293 109 T C -1.362 173.101 174.700 -0.396 0.000 1.084 109 T CA -1.148 60.908 62.100 -0.075 0.000 1.008 109 T CB 1.897 70.864 68.868 0.164 0.000 1.170 109 T HN 0.722 nan 8.240 nan 0.000 0.509 110 K N 0.309 120.470 120.400 -0.398 0.000 2.527 110 K HA 0.657 4.979 4.320 0.003 0.000 0.260 110 K C -1.606 174.868 176.600 -0.209 0.000 0.937 110 K CA -0.863 55.155 56.287 -0.448 0.000 0.826 110 K CB 2.148 34.525 32.500 -0.206 0.000 1.359 110 K HN 0.543 nan 8.250 nan 0.000 0.434 111 S N 2.006 117.637 115.700 -0.114 0.000 2.519 111 S HA 0.617 5.089 4.470 0.003 0.000 0.309 111 S C -0.581 174.049 174.600 0.050 0.000 1.100 111 S CA -0.810 57.435 58.200 0.074 0.000 1.059 111 S CB 0.641 63.977 63.200 0.227 0.000 1.008 111 S HN 0.453 nan 8.310 nan 0.000 0.478 112 L N 2.363 123.629 121.223 0.071 0.000 2.354 112 L HA 0.774 5.116 4.340 0.003 0.000 0.264 112 L C -0.141 176.810 176.870 0.135 0.000 1.008 112 L CA -0.862 54.049 54.840 0.119 0.000 0.819 112 L CB 1.378 43.491 42.059 0.090 0.000 1.339 112 L HN 0.549 nan 8.230 nan 0.000 0.420 113 E N 0.000 120.322 120.200 0.203 0.000 2.725 113 E HA 0.000 4.352 4.350 0.003 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