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 1.214 121.417 120.200 0.005 0.000 2.272 4 E HA 0.364 4.715 4.350 0.000 0.000 0.269 4 E C -1.392 175.213 176.600 0.007 0.000 0.877 4 E CA -0.667 55.736 56.400 0.006 0.000 0.755 4 E CB 2.249 31.953 29.700 0.006 0.000 1.192 4 E HN 0.214 nan 8.360 nan 0.000 0.422 5 R N 2.761 123.265 120.500 0.008 0.000 2.295 5 R HA 0.486 4.827 4.340 0.000 0.000 0.324 5 R C -0.449 175.857 176.300 0.011 0.000 0.968 5 R CA -0.694 55.411 56.100 0.010 0.000 0.837 5 R CB 0.998 31.304 30.300 0.009 0.000 1.133 5 R HN 0.325 nan 8.270 nan 0.000 0.450 6 I N 4.649 125.227 120.570 0.014 0.000 2.509 6 I HA 0.391 4.561 4.170 0.000 0.000 0.293 6 I C 0.344 176.473 176.117 0.020 0.000 1.020 6 I CA -0.989 60.320 61.300 0.015 0.000 1.088 6 I CB 1.891 39.901 38.000 0.016 0.000 1.267 6 I HN 0.537 nan 8.210 nan 0.000 0.430 7 I N 5.057 125.638 120.570 0.017 0.000 2.428 7 I HA 0.239 4.409 4.170 0.000 0.000 0.289 7 I C -0.009 176.123 176.117 0.025 0.000 1.019 7 I CA -0.377 60.936 61.300 0.021 0.000 1.351 7 I CB 0.717 38.723 38.000 0.010 0.000 1.412 7 I HN 0.459 nan 8.210 nan 0.000 0.513 8 Q N 6.179 126.006 119.800 0.044 0.000 2.337 8 Q HA 0.307 4.647 4.340 0.000 0.000 0.264 8 Q C -1.208 174.826 176.000 0.058 0.000 1.007 8 Q CA -0.547 55.291 55.803 0.059 0.000 0.727 8 Q CB 1.943 30.735 28.738 0.090 0.000 1.256 8 Q HN 0.523 nan 8.270 nan 0.000 0.467 9 E N 3.265 123.452 120.200 -0.021 0.000 2.166 9 E HA 0.123 4.473 4.350 0.000 0.000 0.279 9 E C -0.641 175.904 176.600 -0.092 0.000 1.095 9 E CA -0.179 56.134 56.400 -0.145 0.000 0.888 9 E CB 0.220 29.836 29.700 -0.140 0.000 1.041 9 E HN 0.352 nan 8.360 nan 0.000 0.414 10 F N 1.539 121.488 119.950 -0.002 0.000 2.385 10 F HA 0.553 5.081 4.527 0.000 0.000 0.336 10 F C -0.051 175.747 175.800 -0.004 0.000 1.100 10 F CA -1.200 56.799 58.000 -0.002 0.000 1.116 10 F CB 0.584 39.584 39.000 0.001 0.000 1.166 10 F HN 0.069 nan 8.300 nan 0.000 0.511 11 V N -0.120 119.910 119.914 0.194 0.000 3.087 11 V HA 0.690 4.810 4.120 0.000 0.000 0.306 11 V C -2.781 173.374 176.094 0.101 0.000 1.187 11 V CA -2.078 60.292 62.300 0.116 0.000 0.999 11 V CB 1.070 32.908 31.823 0.025 0.000 1.049 11 V HN 0.758 nan 8.190 nan 0.000 0.431 12 P HA 0.519 nan 4.420 nan 0.000 0.271 12 P C 0.353 177.647 177.300 -0.009 0.000 1.216 12 P CA 0.465 63.587 63.100 0.037 0.000 0.776 12 P CB 0.729 32.448 31.700 0.031 0.000 0.881 13 G N 1.543 110.325 108.800 -0.029 0.000 2.580 13 G HA2 0.378 4.338 3.960 0.000 0.000 0.278 13 G HA3 0.378 4.338 3.960 0.000 0.000 0.278 13 G C -0.821 173.980 174.900 -0.165 0.000 1.212 13 G CA -0.714 44.338 45.100 -0.079 0.000 0.939 13 G HN 0.410 nan 8.290 nan 0.000 0.513 14 K N 0.623 120.847 120.400 -0.294 0.000 2.389 14 K HA 0.330 4.651 4.320 0.000 0.000 0.261 14 K C -0.652 175.601 176.600 -0.579 0.000 1.014 14 K CA -0.218 55.656 56.287 -0.690 0.000 0.920 14 K CB 1.501 33.400 32.500 -1.002 0.000 1.149 14 K HN 0.603 nan 8.250 nan 0.000 0.444 15 Q N 1.948 121.589 119.800 -0.266 0.000 2.352 15 Q HA 0.220 4.561 4.340 0.000 0.000 0.270 15 Q C -1.662 174.461 176.000 0.205 0.000 1.006 15 Q CA -0.690 55.133 55.803 0.033 0.000 0.880 15 Q CB 2.012 30.747 28.738 -0.005 0.000 1.392 15 Q HN 0.302 nan 8.270 nan 0.000 0.401 16 V N 3.982 124.029 119.914 0.222 0.000 2.334 16 V HA 0.196 4.316 4.120 0.000 0.000 0.267 16 V C 0.684 176.831 176.094 0.089 0.000 1.040 16 V CA 0.003 62.390 62.300 0.145 0.000 0.866 16 V CB 0.816 32.704 31.823 0.108 0.000 1.019 16 V HN 0.995 nan 8.190 nan 0.000 0.468 17 T N 5.386 119.983 114.554 0.072 0.000 2.937 17 T HA 0.190 4.540 4.350 0.000 0.000 0.260 17 T C 0.234 174.964 174.700 0.049 0.000 1.051 17 T CA 0.965 63.096 62.100 0.053 0.000 1.141 17 T CB -0.078 68.816 68.868 0.044 0.000 0.879 17 T HN 0.555 nan 8.240 nan 0.000 0.459 18 L N -1.931 119.323 121.223 0.052 0.000 2.506 18 L HA 0.909 5.249 4.340 0.000 0.000 0.257 18 L C -1.525 175.383 176.870 0.062 0.000 0.964 18 L CA -1.806 53.068 54.840 0.058 0.000 0.836 18 L CB 1.653 43.744 42.059 0.053 0.000 1.384 18 L HN -0.154 nan 8.230 nan 0.000 0.410 19 A N 0.714 123.579 122.820 0.074 0.000 2.651 19 A HA 0.688 5.008 4.320 0.000 0.000 0.290 19 A C -1.537 176.099 177.584 0.086 0.000 1.185 19 A CA -0.206 51.866 52.037 0.060 0.000 0.746 19 A CB -0.019 18.995 19.000 0.024 0.000 1.213 19 A HN 0.961 nan 8.150 nan 0.000 0.429 20 H N 2.076 121.142 119.070 -0.006 0.000 2.495 20 H HA 0.638 5.194 4.556 0.000 0.000 0.348 20 H C -0.853 174.469 175.328 -0.010 0.000 1.113 20 H CA -0.615 55.431 56.048 -0.004 0.000 1.195 20 H CB 1.364 31.129 29.762 0.004 0.000 1.521 20 H HN 0.581 nan 8.280 nan 0.000 0.509 21 L N 6.895 127.896 121.223 -0.369 0.000 2.309 21 L HA 0.473 4.813 4.340 0.000 0.000 0.282 21 L C -1.208 175.547 176.870 -0.191 0.000 1.036 21 L CA -0.566 54.149 54.840 -0.207 0.000 0.806 21 L CB 0.646 42.596 42.059 -0.182 0.000 1.220 21 L HN 0.791 nan 8.230 nan 0.000 0.429 22 I N 5.457 126.009 120.570 -0.030 0.000 2.521 22 I HA 0.311 4.481 4.170 0.000 0.000 0.277 22 I C 0.177 176.260 176.117 -0.058 0.000 1.054 22 I CA -0.436 60.873 61.300 0.015 0.000 1.117 22 I CB 1.675 39.741 38.000 0.109 0.000 1.217 22 I HN 0.725 nan 8.210 nan 0.000 0.469 23 A N 4.052 126.791 122.820 -0.136 0.000 2.363 23 A HA 0.495 4.815 4.320 0.000 0.000 0.270 23 A C 0.102 177.479 177.584 -0.346 0.000 1.121 23 A CA 0.002 51.811 52.037 -0.379 0.000 0.800 23 A CB -0.285 18.392 19.000 -0.538 0.000 1.052 23 A HN 0.939 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 -0.117 4.439 4.556 0.000 0.000 0.334 24 H C -2.242 173.100 175.328 0.023 0.000 1.154 24 H CA 0.279 56.338 56.048 0.018 0.000 1.129 24 H CB -1.517 28.253 29.762 0.014 0.000 1.600 24 H HN 0.603 nan 8.280 nan 0.000 0.410 25 P HA 0.070 nan 4.420 nan 0.000 0.220 25 P C 1.066 178.402 177.300 0.060 0.000 1.152 25 P CA 1.629 64.767 63.100 0.063 0.000 0.812 25 P CB 0.600 32.325 31.700 0.041 0.000 0.792 26 G N 0.127 108.963 108.800 0.060 0.000 2.690 26 G HA2 -0.206 3.754 3.960 0.000 0.000 0.686 26 G HA3 -0.206 3.754 3.960 0.000 0.000 0.686 26 G C 0.490 175.405 174.900 0.026 0.000 1.277 26 G CA -0.060 45.066 45.100 0.043 0.000 0.799 26 G HN 0.208 nan 8.290 nan 0.000 0.613 27 E N -0.152 120.059 120.200 0.018 0.000 2.110 27 E HA -0.158 4.192 4.350 0.000 0.000 0.193 27 E C 2.021 178.625 176.600 0.007 0.000 0.988 27 E CA 1.629 58.033 56.400 0.007 0.000 0.804 27 E CB -0.010 29.692 29.700 0.003 0.000 0.745 27 E HN 0.675 nan 8.360 nan 0.000 0.458 28 E N 0.215 120.421 120.200 0.011 0.000 2.031 28 E HA -0.225 4.126 4.350 0.000 0.000 0.193 28 E C 2.247 178.856 176.600 0.014 0.000 0.994 28 E CA 1.162 57.569 56.400 0.010 0.000 0.800 28 E CB -0.180 29.527 29.700 0.010 0.000 0.752 28 E HN 0.261 nan 8.360 nan 0.000 0.447 29 L N 0.948 122.183 121.223 0.020 0.000 2.046 29 L HA -0.105 4.236 4.340 0.000 0.000 0.208 29 L C 2.323 179.211 176.870 0.029 0.000 1.077 29 L CA 2.267 57.123 54.840 0.027 0.000 0.747 29 L CB -0.834 41.245 42.059 0.033 0.000 0.896 29 L HN 0.257 nan 8.230 nan 0.000 0.432 30 A N -0.782 122.051 122.820 0.021 0.000 1.908 30 A HA -0.289 4.031 4.320 0.000 0.000 0.218 30 A C 2.462 180.053 177.584 0.011 0.000 1.181 30 A CA 2.114 54.158 52.037 0.012 0.000 0.627 30 A CB -0.617 18.378 19.000 -0.009 0.000 0.818 30 A HN 0.497 nan 8.150 nan 0.000 0.445 31 K N -0.541 119.863 120.400 0.006 0.000 2.026 31 K HA -0.161 4.159 4.320 0.000 0.000 0.208 31 K C 2.028 178.633 176.600 0.010 0.000 1.048 31 K CA 1.425 57.713 56.287 0.003 0.000 0.929 31 K CB -0.082 32.418 32.500 -0.001 0.000 0.713 31 K HN 0.193 nan 8.250 nan 0.000 0.439 32 K N 0.725 121.134 120.400 0.014 0.000 2.032 32 K HA -0.145 4.175 4.320 0.000 0.000 0.209 32 K C 2.068 178.685 176.600 0.028 0.000 1.048 32 K CA 1.415 57.711 56.287 0.015 0.000 0.927 32 K CB -0.353 32.157 32.500 0.017 0.000 0.712 32 K HN 0.298 nan 8.250 nan 0.000 0.441 33 I N -0.084 120.521 120.570 0.059 0.000 2.676 33 I HA -0.109 4.061 4.170 0.000 0.000 0.259 33 I C 0.880 177.090 176.117 0.155 0.000 1.194 33 I CA 0.837 62.212 61.300 0.125 0.000 1.473 33 I CB -0.197 37.895 38.000 0.154 0.000 1.096 33 I HN 0.374 nan 8.210 nan 0.000 0.443 34 G N 1.866 110.718 108.800 0.086 0.000 2.248 34 G HA2 -0.162 3.798 3.960 0.000 0.000 0.252 34 G HA3 -0.162 3.798 3.960 0.000 0.000 0.252 34 G C -0.003 174.956 174.900 0.098 0.000 1.085 34 G CA 0.168 45.314 45.100 0.077 0.000 0.845 34 G HN 0.357 nan 8.290 nan 0.000 0.494 35 V N -3.753 116.178 119.914 0.028 0.000 3.074 35 V HA 0.973 5.093 4.120 0.000 0.000 0.314 35 V C -2.187 173.793 176.094 -0.190 0.000 1.117 35 V CA -2.816 59.425 62.300 -0.099 0.000 1.014 35 V CB 1.753 33.525 31.823 -0.085 0.000 1.057 35 V HN 0.078 nan 8.190 nan 0.000 0.438 36 P HA 0.288 nan 4.420 nan 0.000 0.269 36 P C -0.912 176.276 177.300 -0.188 0.000 1.215 36 P CA 0.208 63.129 63.100 -0.298 0.000 0.780 36 P CB 0.338 31.764 31.700 -0.457 0.000 0.898 37 D N 0.955 121.291 120.400 -0.107 0.000 2.354 37 D HA 0.426 5.066 4.640 0.000 0.000 0.247 37 D C 0.372 176.646 176.300 -0.044 0.000 1.138 37 D CA 0.581 54.547 54.000 -0.056 0.000 0.958 37 D CB 0.268 41.049 40.800 -0.031 0.000 1.144 37 D HN 0.467 nan 8.370 nan 0.000 0.458 38 A N -0.272 122.542 122.820 -0.009 0.000 2.887 38 A HA -0.075 4.245 4.320 0.000 0.000 0.257 38 A C 0.203 177.794 177.584 0.012 0.000 1.372 38 A CA 1.089 53.134 52.037 0.013 0.000 0.879 38 A CB -2.463 16.541 19.000 0.008 0.000 1.082 38 A HN 1.100 nan 8.150 nan 0.000 0.703 39 V N -4.362 115.551 119.914 -0.000 0.000 2.914 39 V HA 0.991 5.111 4.120 0.000 0.000 0.314 39 V C 0.485 176.582 176.094 0.005 0.000 1.084 39 V CA -0.620 61.694 62.300 0.024 0.000 0.963 39 V CB 1.428 33.298 31.823 0.078 0.000 1.025 39 V HN 1.955 nan 8.190 nan 0.000 0.432 40 A N 3.570 126.385 122.820 -0.009 0.000 2.327 40 A HA 0.803 5.124 4.320 0.000 0.000 0.255 40 A C -0.207 177.394 177.584 0.028 0.000 1.099 40 A CA -0.355 51.655 52.037 -0.044 0.000 0.801 40 A CB 0.187 19.139 19.000 -0.081 0.000 1.062 40 A HN 0.985 nan 8.150 nan 0.000 0.496 41 I N -0.261 120.316 120.570 0.012 0.000 2.619 41 I HA 0.486 4.656 4.170 0.000 0.000 0.292 41 I C 0.306 176.435 176.117 0.020 0.000 1.100 41 I CA -0.430 60.896 61.300 0.043 0.000 1.043 41 I CB 2.432 40.463 38.000 0.051 0.000 1.239 41 I HN 0.760 nan 8.210 nan 0.000 0.420 42 G N 6.839 115.643 108.800 0.008 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 -1.042 173.851 174.900 -0.012 0.000 1.194 42 G CA -0.360 44.735 45.100 -0.007 0.000 0.922 42 G HN 0.440 nan 8.290 nan 0.000 0.467 43 I N 2.077 122.664 120.570 0.027 0.000 2.466 43 I HA 0.418 4.588 4.170 0.000 0.000 0.289 43 I C -0.254 175.883 176.117 0.033 0.000 1.026 43 I CA -0.456 60.858 61.300 0.025 0.000 1.078 43 I CB 2.123 40.162 38.000 0.066 0.000 1.249 43 I HN 0.184 nan 8.210 nan 0.000 0.429 44 M N 5.063 124.667 119.600 0.008 0.000 2.393 44 M HA 0.408 4.888 4.480 0.000 0.000 0.299 44 M C -0.412 175.909 176.300 0.036 0.000 1.103 44 M CA -0.672 54.641 55.300 0.021 0.000 0.910 44 M CB 2.584 35.184 32.600 -0.000 0.000 1.659 44 M HN 0.558 nan 8.290 nan 0.000 0.445 45 T N 2.192 116.775 114.554 0.048 0.000 2.794 45 T HA 0.837 5.187 4.350 0.000 0.000 0.280 45 T C -0.879 173.862 174.700 0.069 0.000 0.987 45 T CA -0.643 61.493 62.100 0.059 0.000 0.993 45 T CB 0.788 69.689 68.868 0.056 0.000 0.939 45 T HN 0.625 nan 8.240 nan 0.000 0.449 46 L N 2.634 123.904 121.223 0.079 0.000 2.401 46 L HA 0.702 5.042 4.340 0.000 0.000 0.266 46 L C -0.248 176.689 176.870 0.113 0.000 0.991 46 L CA -0.924 53.983 54.840 0.112 0.000 0.818 46 L CB 2.857 44.975 42.059 0.099 0.000 1.321 46 L HN 0.729 nan 8.230 nan 0.000 0.413 47 T N 1.904 116.540 114.554 0.137 0.000 2.881 47 T HA 0.474 4.824 4.350 0.000 0.000 0.290 47 T C -2.705 172.037 174.700 0.070 0.000 1.000 47 T CA -1.182 60.966 62.100 0.080 0.000 0.978 47 T CB 2.306 71.193 68.868 0.032 0.000 0.997 47 T HN 0.287 nan 8.240 nan 0.000 0.443 48 P HA 0.213 nan 4.420 nan 0.000 0.275 48 P C 1.166 178.508 177.300 0.071 0.000 1.266 48 P CA -0.284 62.851 63.100 0.058 0.000 0.793 48 P CB 0.468 32.194 31.700 0.045 0.000 1.074 49 G N 0.276 109.106 108.800 0.050 0.000 2.450 49 G HA2 -0.251 3.709 3.960 0.000 0.000 0.220 49 G HA3 -0.251 3.709 3.960 0.000 0.000 0.220 49 G C 1.136 176.034 174.900 -0.003 0.000 1.130 49 G CA 0.650 45.770 45.100 0.034 0.000 0.760 49 G HN 0.457 nan 8.290 nan 0.000 0.557 50 E N 0.280 120.474 120.200 -0.010 0.000 2.409 50 E HA 0.003 4.353 4.350 0.000 0.000 0.198 50 E C 2.576 179.175 176.600 -0.001 0.000 1.024 50 E CA 0.874 57.255 56.400 -0.031 0.000 0.861 50 E CB -0.315 29.370 29.700 -0.025 0.000 0.788 50 E HN 0.328 nan 8.360 nan 0.000 0.521 51 T N 0.124 114.704 114.554 0.044 0.000 2.929 51 T HA -0.151 4.199 4.350 0.000 0.000 0.271 51 T C 1.902 176.595 174.700 -0.011 0.000 1.085 51 T CA 0.983 63.110 62.100 0.044 0.000 1.125 51 T CB -0.202 68.748 68.868 0.137 0.000 0.874 51 T HN 0.304 nan 8.240 nan 0.000 0.494 52 A N 1.560 124.377 122.820 -0.004 0.000 1.972 52 A HA -0.067 4.253 4.320 0.000 0.000 0.219 52 A C 2.256 179.820 177.584 -0.033 0.000 1.169 52 A CA 1.388 53.416 52.037 -0.014 0.000 0.635 52 A CB -0.645 18.360 19.000 0.008 0.000 0.810 52 A HN 0.519 nan 8.150 nan 0.000 0.446 53 M N -0.762 118.816 119.600 -0.038 0.000 2.200 53 M HA 0.006 4.487 4.480 0.000 0.000 0.265 53 M C 1.970 178.241 176.300 -0.049 0.000 1.066 53 M CA 1.295 56.569 55.300 -0.042 0.000 1.127 53 M CB -0.484 32.090 32.600 -0.044 0.000 1.379 53 M HN 0.347 nan 8.290 nan 0.000 0.420 54 I N 0.463 121.000 120.570 -0.054 0.000 2.202 54 I HA -0.212 3.959 4.170 0.000 0.000 0.242 54 I C 2.814 178.878 176.117 -0.089 0.000 1.091 54 I CA 1.211 62.468 61.300 -0.070 0.000 1.368 54 I CB -0.708 37.243 38.000 -0.082 0.000 1.058 54 I HN 0.249 nan 8.210 nan 0.000 0.410 55 A N 1.206 123.968 122.820 -0.096 0.000 1.902 55 A HA -0.118 4.202 4.320 0.000 0.000 0.217 55 A C 2.457 179.991 177.584 -0.084 0.000 1.181 55 A CA 1.870 53.847 52.037 -0.099 0.000 0.623 55 A CB -1.480 17.465 19.000 -0.092 0.000 0.818 55 A HN 0.464 nan 8.150 nan 0.000 0.443 56 G N -0.003 108.754 108.800 -0.073 0.000 2.476 56 G HA2 -0.372 3.588 3.960 0.000 0.000 0.218 56 G HA3 -0.372 3.588 3.960 0.000 0.000 0.218 56 G C 1.316 176.169 174.900 -0.079 0.000 1.164 56 G CA 1.603 46.659 45.100 -0.074 0.000 0.768 56 G HN 0.576 nan 8.290 nan 0.000 0.560 57 D N 0.331 120.688 120.400 -0.072 0.000 2.092 57 D HA -0.106 4.534 4.640 0.000 0.000 0.193 57 D C 2.639 178.894 176.300 -0.075 0.000 0.994 57 D CA 0.918 54.876 54.000 -0.070 0.000 0.828 57 D CB -0.373 40.390 40.800 -0.061 0.000 0.963 57 D HN 0.302 nan 8.370 nan 0.000 0.450 58 L N 0.133 121.310 121.223 -0.077 0.000 1.990 58 L HA -0.215 4.125 4.340 0.000 0.000 0.213 58 L C 2.706 179.530 176.870 -0.077 0.000 1.072 58 L CA 1.496 56.290 54.840 -0.077 0.000 0.755 58 L CB -0.861 41.146 42.059 -0.086 0.000 0.889 58 L HN 0.112 nan 8.230 nan 0.000 0.432 59 A N 0.102 122.872 122.820 -0.083 0.000 1.883 59 A HA -0.184 4.136 4.320 0.000 0.000 0.217 59 A C 2.268 179.795 177.584 -0.095 0.000 1.186 59 A CA 1.507 53.492 52.037 -0.086 0.000 0.624 59 A CB -0.778 18.166 19.000 -0.092 0.000 0.822 59 A HN 0.373 nan 8.150 nan 0.000 0.444 60 L N -0.951 120.208 121.223 -0.107 0.000 2.079 60 L HA -0.213 4.127 4.340 0.000 0.000 0.210 60 L C 2.437 179.247 176.870 -0.100 0.000 1.081 60 L CA 1.780 56.544 54.840 -0.126 0.000 0.752 60 L CB -0.371 41.606 42.059 -0.136 0.000 0.896 60 L HN 0.383 nan 8.230 nan 0.000 0.433 61 K N -0.600 119.752 120.400 -0.081 0.000 2.365 61 K HA 0.041 4.361 4.320 0.000 0.000 0.197 61 K C 2.008 178.575 176.600 -0.056 0.000 1.042 61 K CA 0.729 56.977 56.287 -0.064 0.000 0.987 61 K CB 0.101 32.567 32.500 -0.057 0.000 0.779 61 K HN 0.246 nan 8.250 nan 0.000 0.484 62 A N 1.101 123.886 122.820 -0.060 0.000 1.984 62 A HA 0.322 4.642 4.320 0.000 0.000 0.214 62 A C 0.907 178.463 177.584 -0.046 0.000 1.173 62 A CA 0.957 52.963 52.037 -0.051 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 -1.164 121.625 122.820 -0.052 0.000 2.557 63 A HA 0.523 4.843 4.320 0.000 0.000 0.292 63 A C -1.703 175.854 177.584 -0.045 0.000 1.139 63 A CA -0.235 51.776 52.037 -0.043 0.000 0.665 63 A CB 0.126 19.101 19.000 -0.041 0.000 1.285 63 A HN -0.054 nan 8.150 nan 0.000 0.433 64 D N 1.110 121.494 120.400 -0.027 0.000 2.551 64 D HA 0.409 5.049 4.640 0.000 0.000 0.223 64 D C 0.034 176.338 176.300 0.007 0.000 1.144 64 D CA 0.448 54.446 54.000 -0.005 0.000 1.025 64 D CB -0.454 40.355 40.800 0.015 0.000 1.085 64 D HN 0.750 nan 8.370 nan 0.000 0.506 65 V N -0.310 119.582 119.914 -0.037 0.000 3.158 65 V HA 0.664 4.784 4.120 0.000 0.000 0.315 65 V C -0.258 175.756 176.094 -0.134 0.000 1.148 65 V CA -0.807 61.446 62.300 -0.079 0.000 1.042 65 V CB 2.253 34.002 31.823 -0.124 0.000 1.101 65 V HN 0.316 nan 8.190 nan 0.000 0.448 66 H N 0.052 118.793 119.070 -0.548 0.000 2.895 66 H HA 0.554 5.110 4.556 0.000 0.000 0.373 66 H C -1.139 173.856 175.328 -0.554 0.000 1.174 66 H CA -0.713 54.974 56.048 -0.602 0.000 1.144 66 H CB 2.566 31.837 29.762 -0.818 0.000 1.793 66 H HN 0.595 nan 8.280 nan 0.000 0.551 67 I N 2.255 122.723 120.570 -0.169 0.000 2.363 67 I HA 0.009 4.179 4.170 0.000 0.000 0.292 67 I C 1.525 177.734 176.117 0.153 0.000 1.075 67 I CA 0.153 61.424 61.300 -0.049 0.000 1.333 67 I CB 0.992 38.974 38.000 -0.029 0.000 1.415 67 I HN 0.804 nan 8.210 nan 0.000 0.502 68 G N 7.488 116.413 108.800 0.209 0.000 2.433 68 G HA2 -0.087 3.873 3.960 0.000 0.000 0.216 68 G HA3 -0.087 3.873 3.960 0.000 0.000 0.216 68 G C 0.303 175.366 174.900 0.273 0.000 1.186 68 G CA 0.739 46.023 45.100 0.307 0.000 0.779 68 G HN 0.656 nan 8.290 nan 0.000 0.543 69 F N -3.014 117.010 119.950 0.123 0.000 2.719 69 F HA 0.711 5.238 4.527 0.000 0.000 0.309 69 F C -1.566 174.273 175.800 0.066 0.000 1.138 69 F CA -1.597 56.455 58.000 0.087 0.000 0.943 69 F CB 1.489 40.536 39.000 0.078 0.000 1.304 69 F HN 0.036 nan 8.300 nan 0.000 0.445 70 L N 2.201 123.614 121.223 0.318 0.000 2.406 70 L HA 0.501 4.841 4.340 0.000 0.000 0.272 70 L C -1.727 175.293 176.870 0.250 0.000 0.980 70 L CA -0.393 54.559 54.840 0.186 0.000 0.831 70 L CB 1.530 43.636 42.059 0.079 0.000 1.253 70 L HN 0.807 nan 8.230 nan 0.000 0.406 71 D N 4.374 124.924 120.400 0.249 0.000 2.464 71 D HA 0.192 4.832 4.640 0.000 0.000 0.243 71 D C 0.860 177.224 176.300 0.106 0.000 1.104 71 D CA -0.481 53.665 54.000 0.243 0.000 0.883 71 D CB 1.110 42.096 40.800 0.309 0.000 1.050 71 D HN 0.644 nan 8.370 nan 0.000 0.524 72 R N 2.203 122.649 120.500 -0.089 0.000 2.323 72 R HA 0.055 4.395 4.340 0.000 0.000 0.198 72 R C 0.320 176.392 176.300 -0.380 0.000 0.988 72 R CA 0.598 56.535 56.100 -0.273 0.000 1.041 72 R CB -0.220 29.838 30.300 -0.403 0.000 0.926 72 R HN 0.217 nan 8.270 nan 0.000 0.476 73 F N 0.802 120.780 119.950 0.047 0.000 2.298 73 F HA 0.089 4.616 4.527 0.000 0.000 0.282 73 F C 2.707 178.530 175.800 0.038 0.000 1.045 73 F CA 0.804 58.826 58.000 0.036 0.000 1.280 73 F CB -0.376 38.639 39.000 0.025 0.000 1.114 73 F HN 0.088 nan 8.300 nan 0.000 0.546 74 S N -0.357 115.497 115.700 0.257 0.000 2.461 74 S HA 0.259 4.729 4.470 0.000 0.000 0.228 74 S C 1.796 176.468 174.600 0.119 0.000 1.005 74 S CA 0.640 58.934 58.200 0.157 0.000 0.942 74 S CB -0.264 63.022 63.200 0.143 0.000 0.776 74 S HN 0.705 nan 8.310 nan 0.000 0.514 75 G N 0.822 109.690 108.800 0.114 0.000 2.132 75 G HA2 -0.007 3.953 3.960 0.000 0.000 0.234 75 G HA3 -0.007 3.953 3.960 0.000 0.000 0.234 75 G C 0.139 175.095 174.900 0.093 0.000 0.989 75 G CA -0.069 45.082 45.100 0.085 0.000 0.676 75 G HN 1.220 nan 8.290 nan 0.000 0.522 76 A N -0.527 122.374 122.820 0.135 0.000 2.340 76 A HA 0.863 5.183 4.320 0.000 0.000 0.268 76 A C -0.179 177.468 177.584 0.104 0.000 1.100 76 A CA 0.246 52.373 52.037 0.150 0.000 0.803 76 A CB 1.285 20.448 19.000 0.272 0.000 1.043 76 A HN 1.677 nan 8.150 nan 0.000 0.488 77 L N 2.600 123.819 121.223 -0.006 0.000 2.516 77 L HA 0.617 4.957 4.340 0.000 0.000 0.267 77 L C -1.427 175.287 176.870 -0.261 0.000 0.957 77 L CA -0.174 54.593 54.840 -0.122 0.000 0.860 77 L CB 2.104 44.120 42.059 -0.071 0.000 1.265 77 L HN 0.409 nan 8.230 nan 0.000 0.403 78 V N 6.265 125.858 119.914 -0.536 0.000 2.409 78 V HA 0.568 4.688 4.120 0.000 0.000 0.291 78 V C 0.145 176.083 176.094 -0.259 0.000 1.020 78 V CA -0.423 61.591 62.300 -0.476 0.000 0.848 78 V CB 1.525 32.852 31.823 -0.825 0.000 0.990 78 V HN 0.759 nan 8.190 nan 0.000 0.430 79 I N 3.261 123.757 120.570 -0.123 0.000 2.863 79 I HA 0.910 5.080 4.170 0.000 0.000 0.311 79 I C -0.846 175.292 176.117 0.035 0.000 1.026 79 I CA -0.921 60.327 61.300 -0.087 0.000 1.077 79 I CB 2.270 40.194 38.000 -0.126 0.000 1.262 79 I HN 0.684 nan 8.210 nan 0.000 0.461 80 Y N 1.001 121.292 120.300 -0.016 0.000 2.655 80 Y HA 0.987 5.537 4.550 0.000 0.000 0.336 80 Y C -0.211 175.690 175.900 0.002 0.000 1.154 80 Y CA -0.426 57.665 58.100 -0.015 0.000 1.055 80 Y CB 1.198 39.650 38.460 -0.014 0.000 1.295 80 Y HN 1.113 nan 8.280 nan 0.000 0.465 81 G N 0.277 109.178 108.800 0.169 0.000 2.350 81 G HA2 0.389 4.349 3.960 0.000 0.000 0.276 81 G HA3 0.389 4.349 3.960 0.000 0.000 0.276 81 G C -1.142 173.785 174.900 0.045 0.000 1.313 81 G CA -0.557 44.586 45.100 0.072 0.000 0.903 81 G HN 1.394 nan 8.290 nan 0.000 0.490 82 S N -0.605 115.103 115.700 0.015 0.000 2.576 82 S HA 0.334 4.804 4.470 0.000 0.000 0.272 82 S C 1.646 176.232 174.600 -0.023 0.000 1.352 82 S CA 0.318 58.517 58.200 -0.002 0.000 1.021 82 S CB 1.439 64.638 63.200 -0.002 0.000 0.887 82 S HN 1.470 nan 8.310 nan 0.000 0.542 83 V N 3.041 122.929 119.914 -0.043 0.000 2.392 83 V HA -0.115 4.005 4.120 0.000 0.000 0.249 83 V C 2.697 178.764 176.094 -0.044 0.000 1.059 83 V CA 2.393 64.655 62.300 -0.063 0.000 1.051 83 V CB -1.805 29.970 31.823 -0.080 0.000 0.658 83 V HN 1.064 nan 8.190 nan 0.000 0.455 84 G N -0.693 108.090 108.800 -0.029 0.000 2.402 84 G HA2 -0.130 3.830 3.960 0.000 0.000 0.216 84 G HA3 -0.130 3.830 3.960 0.000 0.000 0.216 84 G C 1.772 176.656 174.900 -0.027 0.000 1.162 84 G CA 0.940 46.025 45.100 -0.025 0.000 0.777 84 G HN 0.600 nan 8.290 nan 0.000 0.539 85 A N 0.236 123.041 122.820 -0.025 0.000 1.877 85 A HA 0.069 4.390 4.320 0.000 0.000 0.216 85 A C 2.595 180.156 177.584 -0.038 0.000 1.186 85 A CA 1.836 53.857 52.037 -0.028 0.000 0.620 85 A CB -0.736 18.251 19.000 -0.021 0.000 0.822 85 A HN 0.247 nan 8.150 nan 0.000 0.443 86 V N 0.109 119.999 119.914 -0.039 0.000 2.343 86 V HA -0.275 3.845 4.120 0.000 0.000 0.247 86 V C 2.528 178.593 176.094 -0.049 0.000 1.051 86 V CA 2.350 64.623 62.300 -0.045 0.000 1.036 86 V CB -0.693 31.108 31.823 -0.038 0.000 0.654 86 V HN 0.770 nan 8.190 nan 0.000 0.451 87 E N 0.025 120.196 120.200 -0.048 0.000 2.072 87 E HA -0.290 4.060 4.350 0.000 0.000 0.191 87 E C 2.191 178.765 176.600 -0.043 0.000 0.985 87 E CA 1.563 57.933 56.400 -0.050 0.000 0.801 87 E CB 0.032 29.703 29.700 -0.048 0.000 0.750 87 E HN 0.681 nan 8.360 nan 0.000 0.452 88 E N 0.569 120.745 120.200 -0.039 0.000 2.046 88 E HA -0.120 4.230 4.350 0.000 0.000 0.190 88 E C 1.800 178.375 176.600 -0.042 0.000 0.982 88 E CA 1.490 57.868 56.400 -0.036 0.000 0.800 88 E CB -0.375 29.305 29.700 -0.032 0.000 0.756 88 E HN 0.292 nan 8.360 nan 0.000 0.449 89 A N 1.008 123.800 122.820 -0.047 0.000 1.892 89 A HA -0.205 4.115 4.320 0.000 0.000 0.218 89 A C 2.369 179.920 177.584 -0.055 0.000 1.188 89 A CA 1.830 53.834 52.037 -0.056 0.000 0.631 89 A CB -1.004 17.957 19.000 -0.066 0.000 0.822 89 A HN 0.371 nan 8.150 nan 0.000 0.447 90 L N -0.514 120.678 121.223 -0.050 0.000 1.970 90 L HA -0.210 4.131 4.340 0.000 0.000 0.212 90 L C 3.034 179.880 176.870 -0.040 0.000 1.071 90 L CA 1.775 56.588 54.840 -0.045 0.000 0.751 90 L CB -0.652 41.382 42.059 -0.042 0.000 0.889 90 L HN 0.599 nan 8.230 nan 0.000 0.432 91 S N -0.709 114.969 115.700 -0.038 0.000 2.359 91 S HA -0.271 4.199 4.470 0.000 0.000 0.223 91 S C 2.047 176.626 174.600 -0.034 0.000 1.039 91 S CA 1.523 59.704 58.200 -0.032 0.000 1.042 91 S CB -0.202 62.980 63.200 -0.030 0.000 0.915 91 S HN 0.380 nan 8.310 nan 0.000 0.439 92 Q N 0.424 120.201 119.800 -0.039 0.000 2.084 92 Q HA -0.055 4.285 4.340 0.000 0.000 0.202 92 Q C 2.507 178.477 176.000 -0.051 0.000 0.978 92 Q CA 2.012 57.790 55.803 -0.042 0.000 0.844 92 Q CB -1.445 27.267 28.738 -0.044 0.000 0.898 92 Q HN 0.670 nan 8.270 nan 0.000 0.426 93 T N 1.016 115.535 114.554 -0.058 0.000 2.788 93 T HA -0.071 4.279 4.350 0.000 0.000 0.268 93 T C 2.118 176.769 174.700 -0.081 0.000 1.044 93 T CA 1.198 63.253 62.100 -0.074 0.000 1.139 93 T CB -0.174 68.648 68.868 -0.076 0.000 0.867 93 T HN 0.029 nan 8.240 nan 0.000 0.454 94 V N 2.380 122.260 119.914 -0.057 0.000 2.261 94 V HA -0.185 3.935 4.120 0.000 0.000 0.246 94 V C 2.824 178.892 176.094 -0.043 0.000 1.047 94 V CA 2.064 64.337 62.300 -0.046 0.000 1.015 94 V CB -1.062 30.750 31.823 -0.019 0.000 0.642 94 V HN 0.624 nan 8.190 nan 0.000 0.446 95 S N 1.120 116.800 115.700 -0.034 0.000 2.382 95 S HA -0.125 4.345 4.470 0.000 0.000 0.228 95 S C 2.122 176.699 174.600 -0.038 0.000 1.027 95 S CA 1.384 59.568 58.200 -0.027 0.000 0.991 95 S CB -1.128 62.059 63.200 -0.022 0.000 0.823 95 S HN 0.570 nan 8.310 nan 0.000 0.469 96 G N 1.863 110.629 108.800 -0.056 0.000 2.422 96 G HA2 -0.043 3.917 3.960 0.000 0.000 0.218 96 G HA3 -0.043 3.917 3.960 0.000 0.000 0.218 96 G C 1.429 176.271 174.900 -0.097 0.000 1.146 96 G CA 0.875 45.934 45.100 -0.068 0.000 0.769 96 G HN 0.504 nan 8.290 nan 0.000 0.547 97 L N 0.522 121.658 121.223 -0.146 0.000 2.072 97 L HA 0.085 4.425 4.340 0.000 0.000 0.205 97 L C 3.137 179.942 176.870 -0.108 0.000 1.079 97 L CA 0.925 55.604 54.840 -0.269 0.000 0.752 97 L CB -0.535 41.236 42.059 -0.480 0.000 0.906 97 L HN 0.310 nan 8.230 nan 0.000 0.436 98 G N -0.556 108.234 108.800 -0.016 0.000 2.422 98 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 98 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 98 G C 1.749 176.674 174.900 0.042 0.000 1.140 98 G CA 0.412 45.549 45.100 0.061 0.000 0.775 98 G HN 0.219 nan 8.290 nan 0.000 0.545 99 R N -0.299 120.205 120.500 0.007 0.000 2.051 99 R HA 0.197 4.537 4.340 0.000 0.000 0.225 99 R C 2.538 178.842 176.300 0.008 0.000 1.155 99 R CA 0.640 56.743 56.100 0.005 0.000 0.945 99 R CB -0.363 29.931 30.300 -0.010 0.000 0.840 99 R HN 0.324 nan 8.270 nan 0.000 0.432 100 L N 0.389 121.607 121.223 -0.009 0.000 2.093 100 L HA -0.111 4.229 4.340 0.000 0.000 0.208 100 L C 1.624 178.511 176.870 0.027 0.000 1.085 100 L CA 1.091 55.928 54.840 -0.005 0.000 0.755 100 L CB -0.005 42.035 42.059 -0.031 0.000 0.904 100 L HN 0.278 nan 8.230 nan 0.000 0.435 101 L N -1.721 119.537 121.223 0.059 0.000 2.966 101 L HA 0.203 4.543 4.340 0.000 0.000 0.262 101 L C 0.315 177.331 176.870 0.244 0.000 1.165 101 L CA -0.179 54.761 54.840 0.168 0.000 0.978 101 L CB 0.234 42.437 42.059 0.240 0.000 1.337 101 L HN 0.163 nan 8.230 nan 0.000 0.563 102 N N 0.383 119.185 118.700 0.170 0.000 2.738 102 N HA -0.280 4.460 4.740 0.000 0.000 0.249 102 N C -0.390 175.231 175.510 0.184 0.000 1.047 102 N CA 0.516 53.648 53.050 0.136 0.000 0.707 102 N CB -1.465 37.066 38.487 0.073 0.000 0.937 102 N HN 0.359 nan 8.380 nan 0.000 0.545 103 Y N -0.110 120.190 120.300 0.000 0.000 2.357 103 Y HA 0.116 4.666 4.550 0.000 0.000 0.340 103 Y C 1.554 177.456 175.900 0.003 0.000 1.260 103 Y CA -0.068 58.033 58.100 0.002 0.000 1.425 103 Y CB 0.691 39.151 38.460 0.001 0.000 1.326 103 Y HN 0.028 nan 8.280 nan 0.000 0.580 104 T N 4.673 119.273 114.554 0.078 0.000 2.814 104 T HA 0.296 4.646 4.350 0.000 0.000 0.297 104 T C -0.393 174.370 174.700 0.106 0.000 0.956 104 T CA -0.378 61.759 62.100 0.060 0.000 1.123 104 T CB -0.098 68.776 68.868 0.011 0.000 0.902 104 T HN 0.240 nan 8.240 nan 0.000 0.528 105 L N 3.144 124.416 121.223 0.082 0.000 2.347 105 L HA 0.780 5.120 4.340 0.000 0.000 0.268 105 L C 0.558 177.459 176.870 0.052 0.000 1.019 105 L CA -0.696 54.188 54.840 0.074 0.000 0.806 105 L CB 1.038 43.131 42.059 0.057 0.000 1.339 105 L HN 0.844 nan 8.230 nan 0.000 0.463 106 C N -3.052 116.274 119.300 0.045 0.000 3.235 106 C HA 0.734 5.195 4.460 0.000 0.000 0.351 106 C C -0.630 174.378 174.990 0.030 0.000 1.520 106 C CA -0.898 58.143 59.018 0.038 0.000 1.474 106 C CB 1.605 29.371 27.740 0.043 0.000 2.019 106 C HN 0.701 nan 8.230 nan 0.000 0.446 107 E N 0.959 121.177 120.200 0.029 0.000 2.313 107 E HA 0.281 4.631 4.350 0.000 0.000 0.272 107 E C -0.494 176.120 176.600 0.024 0.000 1.038 107 E CA -0.183 56.231 56.400 0.023 0.000 0.863 107 E CB 1.350 31.064 29.700 0.023 0.000 1.060 107 E HN 0.811 nan 8.360 nan 0.000 0.402 108 M N 1.969 121.574 119.600 0.008 0.000 2.233 108 M HA 0.128 4.608 4.480 0.000 0.000 0.350 108 M C -0.354 175.937 176.300 -0.015 0.000 1.176 108 M CA 0.212 55.509 55.300 -0.005 0.000 1.150 108 M CB 0.506 33.092 32.600 -0.024 0.000 1.530 108 M HN 0.546 nan 8.290 nan 0.000 0.459 109 T N 2.094 116.624 114.554 -0.040 0.000 2.901 109 T HA 0.774 5.124 4.350 0.000 0.000 0.293 109 T C -1.371 173.086 174.700 -0.405 0.000 1.084 109 T CA -1.150 60.901 62.100 -0.083 0.000 1.008 109 T CB 1.905 70.865 68.868 0.152 0.000 1.170 109 T HN 0.722 nan 8.240 nan 0.000 0.509 110 K N 0.310 120.467 120.400 -0.404 0.000 2.527 110 K HA 0.660 4.980 4.320 0.000 0.000 0.260 110 K C -1.607 174.867 176.600 -0.210 0.000 0.937 110 K CA -0.859 55.160 56.287 -0.447 0.000 0.826 110 K CB 2.153 34.531 32.500 -0.204 0.000 1.359 110 K HN 0.542 nan 8.250 nan 0.000 0.434 111 S N 1.976 117.608 115.700 -0.113 0.000 2.519 111 S HA 0.629 5.099 4.470 0.000 0.000 0.309 111 S C -0.605 174.026 174.600 0.052 0.000 1.100 111 S CA -0.807 57.438 58.200 0.075 0.000 1.059 111 S CB 0.671 64.008 63.200 0.228 0.000 1.008 111 S HN 0.454 nan 8.310 nan 0.000 0.478 112 L N 2.351 123.618 121.223 0.074 0.000 2.371 112 L HA 0.771 5.111 4.340 0.000 0.000 0.262 112 L C -0.171 176.780 176.870 0.135 0.000 1.006 112 L CA -0.861 54.052 54.840 0.121 0.000 0.818 112 L CB 1.427 43.541 42.059 0.092 0.000 1.354 112 L HN 0.554 nan 8.230 nan 0.000 0.415 113 E N 0.000 120.320 120.200 0.201 0.000 2.725 113 E HA 0.000 4.350 4.350 0.000 0.000 0.291 113 E CA 0.000 56.439 56.400 0.064 0.000 0.976 113 E CB 0.000 29.721 29.700 0.036 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440