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_m 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 1.269 121.472 120.200 0.005 0.000 2.272 4 E HA 0.356 4.706 4.350 0.000 0.000 0.269 4 E C -1.383 175.222 176.600 0.007 0.000 0.877 4 E CA -0.652 55.751 56.400 0.006 0.000 0.755 4 E CB 2.210 31.914 29.700 0.006 0.000 1.192 4 E HN 0.215 nan 8.360 nan 0.000 0.422 5 R N 2.810 123.315 120.500 0.008 0.000 2.295 5 R HA 0.478 4.818 4.340 0.000 0.000 0.324 5 R C -0.413 175.894 176.300 0.011 0.000 0.968 5 R CA -0.681 55.425 56.100 0.010 0.000 0.837 5 R CB 0.969 31.274 30.300 0.009 0.000 1.133 5 R HN 0.322 nan 8.270 nan 0.000 0.450 6 I N 4.734 125.312 120.570 0.014 0.000 2.509 6 I HA 0.382 4.553 4.170 0.000 0.000 0.293 6 I C 0.369 176.498 176.117 0.020 0.000 1.020 6 I CA -0.987 60.322 61.300 0.015 0.000 1.088 6 I CB 1.842 39.852 38.000 0.016 0.000 1.267 6 I HN 0.534 nan 8.210 nan 0.000 0.430 7 I N 5.198 125.778 120.570 0.017 0.000 2.428 7 I HA 0.234 4.404 4.170 0.000 0.000 0.289 7 I C 0.003 176.134 176.117 0.024 0.000 1.019 7 I CA -0.363 60.949 61.300 0.020 0.000 1.351 7 I CB 0.691 38.697 38.000 0.009 0.000 1.412 7 I HN 0.465 nan 8.210 nan 0.000 0.513 8 Q N 6.121 125.947 119.800 0.043 0.000 2.337 8 Q HA 0.308 4.648 4.340 0.000 0.000 0.264 8 Q C -1.224 174.810 176.000 0.056 0.000 1.007 8 Q CA -0.556 55.281 55.803 0.057 0.000 0.727 8 Q CB 2.006 30.797 28.738 0.089 0.000 1.256 8 Q HN 0.521 nan 8.270 nan 0.000 0.467 9 E N 3.263 123.449 120.200 -0.022 0.000 2.166 9 E HA 0.127 4.477 4.350 0.000 0.000 0.279 9 E C -0.666 175.879 176.600 -0.092 0.000 1.095 9 E CA -0.188 56.124 56.400 -0.146 0.000 0.888 9 E CB 0.229 29.845 29.700 -0.140 0.000 1.041 9 E HN 0.352 nan 8.360 nan 0.000 0.414 10 F N 1.552 121.501 119.950 -0.002 0.000 2.385 10 F HA 0.553 5.080 4.527 0.000 0.000 0.336 10 F C -0.074 175.724 175.800 -0.004 0.000 1.100 10 F CA -1.198 56.801 58.000 -0.002 0.000 1.116 10 F CB 0.573 39.573 39.000 0.000 0.000 1.166 10 F HN 0.065 nan 8.300 nan 0.000 0.511 11 V N -0.041 119.989 119.914 0.193 0.000 3.087 11 V HA 0.707 4.827 4.120 0.000 0.000 0.306 11 V C -2.746 173.410 176.094 0.104 0.000 1.187 11 V CA -2.097 60.273 62.300 0.117 0.000 0.999 11 V CB 1.078 32.916 31.823 0.026 0.000 1.049 11 V HN 0.755 nan 8.190 nan 0.000 0.431 12 P HA 0.526 nan 4.420 nan 0.000 0.271 12 P C 0.316 177.610 177.300 -0.010 0.000 1.216 12 P CA 0.429 63.551 63.100 0.037 0.000 0.776 12 P CB 0.728 32.447 31.700 0.032 0.000 0.881 13 G N 1.487 110.268 108.800 -0.030 0.000 2.547 13 G HA2 0.388 4.348 3.960 0.000 0.000 0.291 13 G HA3 0.388 4.348 3.960 0.000 0.000 0.291 13 G C -0.833 173.966 174.900 -0.169 0.000 1.211 13 G CA -0.721 44.330 45.100 -0.081 0.000 0.950 13 G HN 0.407 nan 8.290 nan 0.000 0.504 14 K N 0.652 120.872 120.400 -0.300 0.000 2.389 14 K HA 0.322 4.642 4.320 0.000 0.000 0.261 14 K C -0.633 175.607 176.600 -0.599 0.000 1.014 14 K CA -0.217 55.648 56.287 -0.703 0.000 0.920 14 K CB 1.499 33.399 32.500 -1.000 0.000 1.149 14 K HN 0.606 nan 8.250 nan 0.000 0.444 15 Q N 1.953 121.582 119.800 -0.285 0.000 2.352 15 Q HA 0.243 4.583 4.340 0.000 0.000 0.270 15 Q C -1.656 174.465 176.000 0.202 0.000 1.006 15 Q CA -0.715 55.100 55.803 0.020 0.000 0.880 15 Q CB 2.053 30.784 28.738 -0.011 0.000 1.392 15 Q HN 0.297 nan 8.270 nan 0.000 0.401 16 V N 3.897 123.941 119.914 0.218 0.000 2.334 16 V HA 0.210 4.331 4.120 0.000 0.000 0.267 16 V C 0.622 176.769 176.094 0.088 0.000 1.040 16 V CA -0.042 62.345 62.300 0.144 0.000 0.866 16 V CB 0.869 32.758 31.823 0.109 0.000 1.019 16 V HN 1.001 nan 8.190 nan 0.000 0.468 17 T N 5.354 119.951 114.554 0.072 0.000 2.976 17 T HA 0.210 4.560 4.350 0.000 0.000 0.257 17 T C 0.219 174.948 174.700 0.048 0.000 1.051 17 T CA 0.911 63.042 62.100 0.052 0.000 1.141 17 T CB -0.055 68.839 68.868 0.044 0.000 0.881 17 T HN 0.551 nan 8.240 nan 0.000 0.461 18 L N -1.834 119.420 121.223 0.052 0.000 2.506 18 L HA 0.917 5.257 4.340 0.000 0.000 0.257 18 L C -1.514 175.394 176.870 0.063 0.000 0.964 18 L CA -1.798 53.077 54.840 0.059 0.000 0.836 18 L CB 1.674 43.764 42.059 0.053 0.000 1.384 18 L HN -0.149 nan 8.230 nan 0.000 0.410 19 A N 0.697 123.562 122.820 0.075 0.000 2.651 19 A HA 0.692 5.012 4.320 0.000 0.000 0.290 19 A C -1.530 176.107 177.584 0.088 0.000 1.185 19 A CA -0.206 51.868 52.037 0.061 0.000 0.746 19 A CB -0.013 19.003 19.000 0.026 0.000 1.213 19 A HN 0.961 nan 8.150 nan 0.000 0.429 20 H N 2.028 121.095 119.070 -0.005 0.000 2.538 20 H HA 0.647 5.203 4.556 0.000 0.000 0.353 20 H C -0.905 174.417 175.328 -0.010 0.000 1.109 20 H CA -0.632 55.414 56.048 -0.003 0.000 1.192 20 H CB 1.398 31.162 29.762 0.004 0.000 1.555 20 H HN 0.578 nan 8.280 nan 0.000 0.518 21 L N 6.893 127.903 121.223 -0.356 0.000 2.295 21 L HA 0.473 4.813 4.340 0.000 0.000 0.285 21 L C -1.234 175.528 176.870 -0.181 0.000 1.035 21 L CA -0.570 54.150 54.840 -0.200 0.000 0.806 21 L CB 0.652 42.603 42.059 -0.179 0.000 1.214 21 L HN 0.787 nan 8.230 nan 0.000 0.426 22 I N 5.499 126.056 120.570 -0.023 0.000 2.495 22 I HA 0.314 4.484 4.170 0.000 0.000 0.277 22 I C 0.202 176.286 176.117 -0.055 0.000 1.045 22 I CA -0.431 60.880 61.300 0.019 0.000 1.135 22 I CB 1.677 39.742 38.000 0.109 0.000 1.241 22 I HN 0.727 nan 8.210 nan 0.000 0.469 23 A N 4.060 126.800 122.820 -0.133 0.000 2.363 23 A HA 0.495 4.816 4.320 0.000 0.000 0.270 23 A C 0.095 177.479 177.584 -0.335 0.000 1.121 23 A CA -0.006 51.807 52.037 -0.373 0.000 0.800 23 A CB -0.273 18.408 19.000 -0.533 0.000 1.052 23 A HN 0.937 nan 8.150 nan 0.000 0.493 24 H N -0.106 118.976 119.070 0.020 0.000 2.847 24 H HA -0.116 4.440 4.556 0.000 0.000 0.336 24 H C -2.246 173.096 175.328 0.023 0.000 1.221 24 H CA 0.284 56.342 56.048 0.018 0.000 1.162 24 H CB -1.521 28.249 29.762 0.014 0.000 1.566 24 H HN 0.603 nan 8.280 nan 0.000 0.430 25 P HA 0.075 nan 4.420 nan 0.000 0.222 25 P C 1.068 178.404 177.300 0.059 0.000 1.153 25 P CA 1.618 64.755 63.100 0.062 0.000 0.798 25 P CB 0.610 32.334 31.700 0.040 0.000 0.796 26 G N 0.171 109.006 108.800 0.059 0.000 2.690 26 G HA2 -0.208 3.752 3.960 0.000 0.000 0.686 26 G HA3 -0.208 3.752 3.960 0.000 0.000 0.686 26 G C 0.494 175.409 174.900 0.026 0.000 1.277 26 G CA -0.056 45.069 45.100 0.043 0.000 0.799 26 G HN 0.211 nan 8.290 nan 0.000 0.613 27 E N -0.146 120.064 120.200 0.017 0.000 2.106 27 E HA -0.154 4.196 4.350 0.000 0.000 0.192 27 E C 2.019 178.624 176.600 0.007 0.000 0.984 27 E CA 1.611 58.015 56.400 0.007 0.000 0.806 27 E CB -0.013 29.689 29.700 0.003 0.000 0.750 27 E HN 0.675 nan 8.360 nan 0.000 0.458 28 E N 0.242 120.449 120.200 0.011 0.000 2.031 28 E HA -0.227 4.123 4.350 0.000 0.000 0.193 28 E C 2.250 178.859 176.600 0.014 0.000 0.994 28 E CA 1.202 57.608 56.400 0.010 0.000 0.800 28 E CB -0.190 29.516 29.700 0.010 0.000 0.752 28 E HN 0.264 nan 8.360 nan 0.000 0.447 29 L N 0.939 122.174 121.223 0.020 0.000 2.042 29 L HA -0.112 4.228 4.340 0.000 0.000 0.210 29 L C 2.325 179.212 176.870 0.029 0.000 1.076 29 L CA 2.277 57.132 54.840 0.026 0.000 0.749 29 L CB -0.834 41.245 42.059 0.033 0.000 0.893 29 L HN 0.262 nan 8.230 nan 0.000 0.432 30 A N -0.771 122.061 122.820 0.021 0.000 1.908 30 A HA -0.292 4.028 4.320 0.000 0.000 0.218 30 A C 2.464 180.054 177.584 0.010 0.000 1.181 30 A CA 2.136 54.180 52.037 0.011 0.000 0.627 30 A CB -0.625 18.369 19.000 -0.009 0.000 0.818 30 A HN 0.497 nan 8.150 nan 0.000 0.445 31 K N -0.565 119.838 120.400 0.005 0.000 2.026 31 K HA -0.161 4.159 4.320 0.000 0.000 0.208 31 K C 2.043 178.649 176.600 0.010 0.000 1.048 31 K CA 1.425 57.713 56.287 0.002 0.000 0.929 31 K CB -0.082 32.417 32.500 -0.001 0.000 0.713 31 K HN 0.196 nan 8.250 nan 0.000 0.439 32 K N 0.736 121.144 120.400 0.014 0.000 2.032 32 K HA -0.148 4.173 4.320 0.000 0.000 0.209 32 K C 2.076 178.693 176.600 0.028 0.000 1.048 32 K CA 1.424 57.720 56.287 0.015 0.000 0.927 32 K CB -0.374 32.136 32.500 0.017 0.000 0.712 32 K HN 0.293 nan 8.250 nan 0.000 0.441 33 I N -0.070 120.536 120.570 0.059 0.000 2.546 33 I HA -0.120 4.050 4.170 0.000 0.000 0.255 33 I C 0.886 177.097 176.117 0.157 0.000 1.163 33 I CA 0.887 62.263 61.300 0.126 0.000 1.457 33 I CB -0.208 37.884 38.000 0.153 0.000 1.092 33 I HN 0.386 nan 8.210 nan 0.000 0.434 34 G N 1.816 110.669 108.800 0.088 0.000 2.248 34 G HA2 -0.158 3.802 3.960 0.000 0.000 0.252 34 G HA3 -0.158 3.802 3.960 0.000 0.000 0.252 34 G C -0.018 174.941 174.900 0.099 0.000 1.085 34 G CA 0.155 45.303 45.100 0.079 0.000 0.845 34 G HN 0.360 nan 8.290 nan 0.000 0.494 35 V N -3.740 116.189 119.914 0.027 0.000 3.074 35 V HA 0.973 5.093 4.120 0.000 0.000 0.314 35 V C -2.194 173.785 176.094 -0.191 0.000 1.117 35 V CA -2.817 59.422 62.300 -0.102 0.000 1.014 35 V CB 1.743 33.513 31.823 -0.089 0.000 1.057 35 V HN 0.081 nan 8.190 nan 0.000 0.438 36 P HA 0.286 nan 4.420 nan 0.000 0.269 36 P C -0.897 176.291 177.300 -0.188 0.000 1.215 36 P CA 0.218 63.141 63.100 -0.295 0.000 0.780 36 P CB 0.338 31.769 31.700 -0.448 0.000 0.898 37 D N 1.005 121.341 120.400 -0.107 0.000 2.383 37 D HA 0.424 5.064 4.640 0.000 0.000 0.248 37 D C 0.368 176.643 176.300 -0.043 0.000 1.170 37 D CA 0.582 54.548 54.000 -0.057 0.000 0.977 37 D CB 0.254 41.036 40.800 -0.031 0.000 1.120 37 D HN 0.466 nan 8.370 nan 0.000 0.481 38 A N -0.349 122.466 122.820 -0.008 0.000 2.887 38 A HA -0.074 4.246 4.320 0.000 0.000 0.257 38 A C 0.210 177.802 177.584 0.012 0.000 1.372 38 A CA 1.101 53.146 52.037 0.014 0.000 0.879 38 A CB -2.467 16.538 19.000 0.009 0.000 1.082 38 A HN 1.101 nan 8.150 nan 0.000 0.703 39 V N -4.401 115.513 119.914 -0.001 0.000 2.914 39 V HA 0.992 5.112 4.120 0.000 0.000 0.314 39 V C 0.477 176.574 176.094 0.004 0.000 1.084 39 V CA -0.606 61.708 62.300 0.023 0.000 0.963 39 V CB 1.443 33.312 31.823 0.077 0.000 1.025 39 V HN 1.950 nan 8.190 nan 0.000 0.432 40 A N 3.604 126.418 122.820 -0.009 0.000 2.327 40 A HA 0.817 5.137 4.320 0.000 0.000 0.255 40 A C -0.211 177.389 177.584 0.027 0.000 1.099 40 A CA -0.389 51.621 52.037 -0.045 0.000 0.801 40 A CB 0.218 19.169 19.000 -0.082 0.000 1.062 40 A HN 0.992 nan 8.150 nan 0.000 0.496 41 I N -0.362 120.215 120.570 0.011 0.000 2.656 41 I HA 0.487 4.657 4.170 0.000 0.000 0.292 41 I C 0.274 176.403 176.117 0.021 0.000 1.144 41 I CA -0.428 60.898 61.300 0.042 0.000 1.038 41 I CB 2.452 40.481 38.000 0.049 0.000 1.244 41 I HN 0.761 nan 8.210 nan 0.000 0.420 42 G N 6.810 115.615 108.800 0.008 0.000 2.416 42 G HA2 0.775 4.735 3.960 0.000 0.000 0.324 42 G HA3 0.775 4.735 3.960 0.000 0.000 0.324 42 G C -1.061 173.833 174.900 -0.011 0.000 1.194 42 G CA -0.358 44.738 45.100 -0.006 0.000 0.922 42 G HN 0.436 nan 8.290 nan 0.000 0.467 43 I N 2.032 122.619 120.570 0.029 0.000 2.436 43 I HA 0.434 4.604 4.170 0.000 0.000 0.289 43 I C -0.241 175.896 176.117 0.035 0.000 1.010 43 I CA -0.475 60.840 61.300 0.025 0.000 1.098 43 I CB 2.151 40.189 38.000 0.064 0.000 1.266 43 I HN 0.180 nan 8.210 nan 0.000 0.434 44 M N 5.066 124.672 119.600 0.011 0.000 2.393 44 M HA 0.400 4.880 4.480 0.000 0.000 0.299 44 M C -0.449 175.874 176.300 0.038 0.000 1.103 44 M CA -0.665 54.648 55.300 0.023 0.000 0.910 44 M CB 2.585 35.187 32.600 0.002 0.000 1.659 44 M HN 0.566 nan 8.290 nan 0.000 0.445 45 T N 2.153 116.737 114.554 0.050 0.000 2.824 45 T HA 0.846 5.196 4.350 0.000 0.000 0.280 45 T C -0.859 173.883 174.700 0.069 0.000 0.995 45 T CA -0.640 61.496 62.100 0.061 0.000 1.009 45 T CB 0.845 69.747 68.868 0.057 0.000 0.955 45 T HN 0.626 nan 8.240 nan 0.000 0.452 46 L N 2.533 123.804 121.223 0.080 0.000 2.388 46 L HA 0.699 5.039 4.340 0.000 0.000 0.264 46 L C -0.290 176.647 176.870 0.111 0.000 0.998 46 L CA -0.930 53.977 54.840 0.111 0.000 0.817 46 L CB 2.873 44.992 42.059 0.100 0.000 1.338 46 L HN 0.736 nan 8.230 nan 0.000 0.414 47 T N 1.838 116.472 114.554 0.133 0.000 2.879 47 T HA 0.474 4.824 4.350 0.000 0.000 0.290 47 T C -2.716 172.023 174.700 0.066 0.000 0.993 47 T CA -1.188 60.958 62.100 0.077 0.000 0.975 47 T CB 2.278 71.164 68.868 0.030 0.000 0.981 47 T HN 0.281 nan 8.240 nan 0.000 0.439 48 P HA 0.223 nan 4.420 nan 0.000 0.275 48 P C 1.156 178.497 177.300 0.069 0.000 1.266 48 P CA -0.298 62.836 63.100 0.057 0.000 0.793 48 P CB 0.489 32.215 31.700 0.044 0.000 1.074 49 G N 0.230 109.059 108.800 0.048 0.000 2.450 49 G HA2 -0.243 3.717 3.960 0.000 0.000 0.220 49 G HA3 -0.243 3.717 3.960 0.000 0.000 0.220 49 G C 1.135 176.033 174.900 -0.004 0.000 1.130 49 G CA 0.614 45.734 45.100 0.033 0.000 0.760 49 G HN 0.452 nan 8.290 nan 0.000 0.557 50 E N 0.281 120.473 120.200 -0.012 0.000 2.409 50 E HA 0.001 4.351 4.350 0.000 0.000 0.198 50 E C 2.565 179.164 176.600 -0.002 0.000 1.024 50 E CA 0.855 57.235 56.400 -0.033 0.000 0.861 50 E CB -0.303 29.381 29.700 -0.026 0.000 0.788 50 E HN 0.319 nan 8.360 nan 0.000 0.521 51 T N 0.093 114.672 114.554 0.043 0.000 2.929 51 T HA -0.138 4.212 4.350 0.000 0.000 0.271 51 T C 1.880 176.575 174.700 -0.009 0.000 1.085 51 T CA 0.955 63.081 62.100 0.044 0.000 1.125 51 T CB -0.181 68.769 68.868 0.136 0.000 0.874 51 T HN 0.296 nan 8.240 nan 0.000 0.494 52 A N 1.560 124.378 122.820 -0.003 0.000 1.972 52 A HA -0.047 4.273 4.320 0.000 0.000 0.219 52 A C 2.252 179.818 177.584 -0.030 0.000 1.169 52 A CA 1.315 53.346 52.037 -0.011 0.000 0.635 52 A CB -0.624 18.383 19.000 0.012 0.000 0.810 52 A HN 0.515 nan 8.150 nan 0.000 0.446 53 M N -0.708 118.871 119.600 -0.036 0.000 2.156 53 M HA -0.005 4.475 4.480 0.000 0.000 0.264 53 M C 1.979 178.250 176.300 -0.048 0.000 1.067 53 M CA 1.343 56.619 55.300 -0.041 0.000 1.131 53 M CB -0.504 32.070 32.600 -0.043 0.000 1.368 53 M HN 0.344 nan 8.290 nan 0.000 0.416 54 I N 0.470 121.008 120.570 -0.053 0.000 2.202 54 I HA -0.213 3.957 4.170 0.000 0.000 0.242 54 I C 2.816 178.880 176.117 -0.087 0.000 1.091 54 I CA 1.214 62.472 61.300 -0.070 0.000 1.368 54 I CB -0.707 37.243 38.000 -0.083 0.000 1.058 54 I HN 0.253 nan 8.210 nan 0.000 0.410 55 A N 1.181 123.945 122.820 -0.093 0.000 1.933 55 A HA -0.121 4.199 4.320 0.000 0.000 0.218 55 A C 2.450 179.985 177.584 -0.081 0.000 1.175 55 A CA 1.878 53.858 52.037 -0.096 0.000 0.628 55 A CB -1.461 17.486 19.000 -0.088 0.000 0.814 55 A HN 0.468 nan 8.150 nan 0.000 0.444 56 G N -0.029 108.729 108.800 -0.070 0.000 2.476 56 G HA2 -0.355 3.605 3.960 0.000 0.000 0.218 56 G HA3 -0.355 3.605 3.960 0.000 0.000 0.218 56 G C 1.311 176.164 174.900 -0.077 0.000 1.164 56 G CA 1.555 46.613 45.100 -0.071 0.000 0.768 56 G HN 0.571 nan 8.290 nan 0.000 0.560 57 D N 0.391 120.749 120.400 -0.070 0.000 2.092 57 D HA -0.115 4.525 4.640 0.000 0.000 0.193 57 D C 2.633 178.889 176.300 -0.074 0.000 0.994 57 D CA 0.958 54.917 54.000 -0.069 0.000 0.828 57 D CB -0.379 40.385 40.800 -0.060 0.000 0.963 57 D HN 0.301 nan 8.370 nan 0.000 0.450 58 L N 0.115 121.292 121.223 -0.076 0.000 1.990 58 L HA -0.211 4.129 4.340 0.000 0.000 0.213 58 L C 2.714 179.538 176.870 -0.076 0.000 1.072 58 L CA 1.493 56.288 54.840 -0.075 0.000 0.755 58 L CB -0.857 41.151 42.059 -0.084 0.000 0.889 58 L HN 0.109 nan 8.230 nan 0.000 0.432 59 A N 0.119 122.890 122.820 -0.082 0.000 1.883 59 A HA -0.181 4.139 4.320 0.000 0.000 0.217 59 A C 2.266 179.793 177.584 -0.094 0.000 1.186 59 A CA 1.505 53.492 52.037 -0.085 0.000 0.624 59 A CB -0.786 18.160 19.000 -0.090 0.000 0.822 59 A HN 0.376 nan 8.150 nan 0.000 0.444 60 L N -0.973 120.186 121.223 -0.107 0.000 2.079 60 L HA -0.207 4.133 4.340 0.000 0.000 0.210 60 L C 2.404 179.214 176.870 -0.100 0.000 1.081 60 L CA 1.731 56.495 54.840 -0.126 0.000 0.752 60 L CB -0.365 41.613 42.059 -0.136 0.000 0.896 60 L HN 0.381 nan 8.230 nan 0.000 0.433 61 K N -0.613 119.739 120.400 -0.080 0.000 2.418 61 K HA 0.059 4.379 4.320 0.000 0.000 0.195 61 K C 1.994 178.560 176.600 -0.056 0.000 1.035 61 K CA 0.692 56.941 56.287 -0.064 0.000 1.003 61 K CB 0.139 32.605 32.500 -0.057 0.000 0.793 61 K HN 0.239 nan 8.250 nan 0.000 0.494 62 A N 1.095 123.879 122.820 -0.059 0.000 1.984 62 A HA 0.335 4.655 4.320 0.000 0.000 0.214 62 A C 0.903 178.459 177.584 -0.046 0.000 1.173 62 A CA 0.916 52.922 52.037 -0.050 0.000 0.673 62 A CB 0.206 19.174 19.000 -0.053 0.000 0.830 62 A HN 0.240 nan 8.150 nan 0.000 0.453 63 A N -1.128 121.661 122.820 -0.052 0.000 2.557 63 A HA 0.528 4.848 4.320 0.000 0.000 0.292 63 A C -1.712 175.844 177.584 -0.046 0.000 1.139 63 A CA -0.233 51.778 52.037 -0.044 0.000 0.665 63 A CB 0.149 19.124 19.000 -0.041 0.000 1.285 63 A HN -0.054 nan 8.150 nan 0.000 0.433 64 D N 1.080 121.463 120.400 -0.028 0.000 2.558 64 D HA 0.414 5.054 4.640 0.000 0.000 0.221 64 D C -0.017 176.285 176.300 0.004 0.000 1.143 64 D CA 0.418 54.414 54.000 -0.007 0.000 1.010 64 D CB -0.416 40.392 40.800 0.014 0.000 1.068 64 D HN 0.743 nan 8.370 nan 0.000 0.511 65 V N -0.305 119.585 119.914 -0.041 0.000 3.113 65 V HA 0.661 4.781 4.120 0.000 0.000 0.316 65 V C -0.269 175.739 176.094 -0.142 0.000 1.125 65 V CA -0.820 61.430 62.300 -0.083 0.000 1.026 65 V CB 2.255 34.004 31.823 -0.123 0.000 1.080 65 V HN 0.313 nan 8.190 nan 0.000 0.444 66 H N 0.190 118.930 119.070 -0.550 0.000 2.821 66 H HA 0.556 5.112 4.556 0.000 0.000 0.373 66 H C -1.109 173.890 175.328 -0.549 0.000 1.165 66 H CA -0.713 54.974 56.048 -0.601 0.000 1.154 66 H CB 2.572 31.841 29.762 -0.821 0.000 1.765 66 H HN 0.597 nan 8.280 nan 0.000 0.549 67 I N 2.257 122.730 120.570 -0.162 0.000 2.363 67 I HA 0.002 4.172 4.170 0.000 0.000 0.292 67 I C 1.526 177.736 176.117 0.154 0.000 1.075 67 I CA 0.168 61.442 61.300 -0.044 0.000 1.333 67 I CB 0.990 38.975 38.000 -0.026 0.000 1.415 67 I HN 0.804 nan 8.210 nan 0.000 0.502 68 G N 7.486 116.408 108.800 0.204 0.000 2.414 68 G HA2 -0.079 3.881 3.960 0.000 0.000 0.215 68 G HA3 -0.079 3.881 3.960 0.000 0.000 0.215 68 G C 0.299 175.360 174.900 0.267 0.000 1.188 68 G CA 0.718 45.998 45.100 0.300 0.000 0.783 68 G HN 0.660 nan 8.290 nan 0.000 0.537 69 F N -3.024 117.000 119.950 0.124 0.000 2.719 69 F HA 0.710 5.237 4.527 0.000 0.000 0.309 69 F C -1.598 174.242 175.800 0.067 0.000 1.138 69 F CA -1.590 56.462 58.000 0.087 0.000 0.943 69 F CB 1.475 40.522 39.000 0.078 0.000 1.304 69 F HN 0.041 nan 8.300 nan 0.000 0.445 70 L N 2.191 123.614 121.223 0.332 0.000 2.406 70 L HA 0.510 4.850 4.340 0.000 0.000 0.272 70 L C -1.769 175.256 176.870 0.258 0.000 0.980 70 L CA -0.387 54.571 54.840 0.196 0.000 0.831 70 L CB 1.575 43.685 42.059 0.085 0.000 1.253 70 L HN 0.811 nan 8.230 nan 0.000 0.406 71 D N 4.347 124.900 120.400 0.255 0.000 2.464 71 D HA 0.197 4.837 4.640 0.000 0.000 0.243 71 D C 0.843 177.211 176.300 0.113 0.000 1.104 71 D CA -0.481 53.667 54.000 0.247 0.000 0.883 71 D CB 1.142 42.127 40.800 0.307 0.000 1.050 71 D HN 0.649 nan 8.370 nan 0.000 0.524 72 R N 2.226 122.680 120.500 -0.076 0.000 2.323 72 R HA 0.049 4.389 4.340 0.000 0.000 0.198 72 R C 0.312 176.395 176.300 -0.362 0.000 0.988 72 R CA 0.612 56.555 56.100 -0.262 0.000 1.041 72 R CB -0.217 29.843 30.300 -0.400 0.000 0.926 72 R HN 0.218 nan 8.270 nan 0.000 0.476 73 F N 0.813 120.791 119.950 0.047 0.000 2.298 73 F HA 0.090 4.617 4.527 0.000 0.000 0.282 73 F C 2.696 178.518 175.800 0.037 0.000 1.045 73 F CA 0.809 58.830 58.000 0.036 0.000 1.280 73 F CB -0.361 38.654 39.000 0.024 0.000 1.114 73 F HN 0.087 nan 8.300 nan 0.000 0.546 74 S N -0.372 115.482 115.700 0.257 0.000 2.461 74 S HA 0.265 4.735 4.470 0.000 0.000 0.228 74 S C 1.788 176.460 174.600 0.119 0.000 1.005 74 S CA 0.615 58.909 58.200 0.157 0.000 0.942 74 S CB -0.254 63.031 63.200 0.142 0.000 0.776 74 S HN 0.700 nan 8.310 nan 0.000 0.514 75 G N 0.811 109.680 108.800 0.114 0.000 2.132 75 G HA2 -0.015 3.945 3.960 0.000 0.000 0.234 75 G HA3 -0.015 3.945 3.960 0.000 0.000 0.234 75 G C 0.141 175.098 174.900 0.095 0.000 0.989 75 G CA -0.063 45.088 45.100 0.086 0.000 0.676 75 G HN 1.223 nan 8.290 nan 0.000 0.522 76 A N -0.554 122.349 122.820 0.138 0.000 2.340 76 A HA 0.875 5.195 4.320 0.000 0.000 0.268 76 A C -0.198 177.454 177.584 0.113 0.000 1.100 76 A CA 0.186 52.317 52.037 0.156 0.000 0.803 76 A CB 1.323 20.488 19.000 0.275 0.000 1.043 76 A HN 1.671 nan 8.150 nan 0.000 0.488 77 L N 2.543 123.768 121.223 0.003 0.000 2.516 77 L HA 0.619 4.959 4.340 0.000 0.000 0.267 77 L C -1.446 175.270 176.870 -0.256 0.000 0.957 77 L CA -0.172 54.600 54.840 -0.114 0.000 0.860 77 L CB 2.095 44.114 42.059 -0.066 0.000 1.265 77 L HN 0.413 nan 8.230 nan 0.000 0.403 78 V N 6.248 125.844 119.914 -0.531 0.000 2.409 78 V HA 0.572 4.692 4.120 0.000 0.000 0.291 78 V C 0.131 176.069 176.094 -0.260 0.000 1.020 78 V CA -0.424 61.590 62.300 -0.476 0.000 0.848 78 V CB 1.562 32.888 31.823 -0.827 0.000 0.990 78 V HN 0.761 nan 8.190 nan 0.000 0.430 79 I N 3.267 123.764 120.570 -0.122 0.000 2.982 79 I HA 0.913 5.083 4.170 0.000 0.000 0.312 79 I C -0.843 175.300 176.117 0.043 0.000 1.041 79 I CA -0.917 60.334 61.300 -0.080 0.000 1.053 79 I CB 2.273 40.201 38.000 -0.120 0.000 1.248 79 I HN 0.688 nan 8.210 nan 0.000 0.471 80 Y N 0.943 121.232 120.300 -0.017 0.000 2.655 80 Y HA 0.983 5.533 4.550 0.000 0.000 0.336 80 Y C -0.212 175.690 175.900 0.003 0.000 1.154 80 Y CA -0.401 57.690 58.100 -0.015 0.000 1.055 80 Y CB 1.168 39.619 38.460 -0.015 0.000 1.295 80 Y HN 1.117 nan 8.280 nan 0.000 0.465 81 G N 0.305 109.209 108.800 0.173 0.000 2.339 81 G HA2 0.384 4.344 3.960 0.000 0.000 0.275 81 G HA3 0.384 4.344 3.960 0.000 0.000 0.275 81 G C -1.127 173.800 174.900 0.045 0.000 1.323 81 G CA -0.557 44.587 45.100 0.074 0.000 0.927 81 G HN 1.410 nan 8.290 nan 0.000 0.486 82 S N -0.582 115.126 115.700 0.015 0.000 2.576 82 S HA 0.345 4.815 4.470 0.000 0.000 0.272 82 S C 1.658 176.244 174.600 -0.023 0.000 1.352 82 S CA 0.333 58.532 58.200 -0.002 0.000 1.021 82 S CB 1.442 64.641 63.200 -0.002 0.000 0.887 82 S HN 1.488 nan 8.310 nan 0.000 0.542 83 V N 3.133 123.022 119.914 -0.043 0.000 2.332 83 V HA -0.123 3.997 4.120 0.000 0.000 0.248 83 V C 2.714 178.782 176.094 -0.044 0.000 1.055 83 V CA 2.417 64.679 62.300 -0.063 0.000 1.038 83 V CB -1.814 29.961 31.823 -0.080 0.000 0.651 83 V HN 1.065 nan 8.190 nan 0.000 0.450 84 G N -0.713 108.069 108.800 -0.029 0.000 2.402 84 G HA2 -0.140 3.821 3.960 0.000 0.000 0.216 84 G HA3 -0.140 3.821 3.960 0.000 0.000 0.216 84 G C 1.767 176.651 174.900 -0.027 0.000 1.162 84 G CA 0.959 46.044 45.100 -0.025 0.000 0.777 84 G HN 0.607 nan 8.290 nan 0.000 0.539 85 A N 0.180 122.986 122.820 -0.025 0.000 1.873 85 A HA 0.091 4.411 4.320 0.000 0.000 0.215 85 A C 2.594 180.155 177.584 -0.038 0.000 1.186 85 A CA 1.791 53.811 52.037 -0.028 0.000 0.616 85 A CB -0.690 18.298 19.000 -0.021 0.000 0.823 85 A HN 0.242 nan 8.150 nan 0.000 0.442 86 V N 0.093 119.984 119.914 -0.038 0.000 2.343 86 V HA -0.269 3.851 4.120 0.000 0.000 0.247 86 V C 2.525 178.591 176.094 -0.048 0.000 1.051 86 V CA 2.325 64.599 62.300 -0.044 0.000 1.036 86 V CB -0.682 31.119 31.823 -0.037 0.000 0.654 86 V HN 0.769 nan 8.190 nan 0.000 0.451 87 E N 0.044 120.215 120.200 -0.048 0.000 2.077 87 E HA -0.295 4.055 4.350 0.000 0.000 0.193 87 E C 2.187 178.762 176.600 -0.043 0.000 0.989 87 E CA 1.603 57.973 56.400 -0.049 0.000 0.800 87 E CB 0.024 29.696 29.700 -0.047 0.000 0.746 87 E HN 0.677 nan 8.360 nan 0.000 0.452 88 E N 0.553 120.729 120.200 -0.039 0.000 2.047 88 E HA -0.126 4.224 4.350 0.000 0.000 0.191 88 E C 1.801 178.376 176.600 -0.041 0.000 0.987 88 E CA 1.513 57.891 56.400 -0.036 0.000 0.799 88 E CB -0.382 29.299 29.700 -0.032 0.000 0.752 88 E HN 0.295 nan 8.360 nan 0.000 0.449 89 A N 0.942 123.734 122.820 -0.047 0.000 1.892 89 A HA -0.197 4.123 4.320 0.000 0.000 0.218 89 A C 2.371 179.923 177.584 -0.053 0.000 1.188 89 A CA 1.787 53.791 52.037 -0.055 0.000 0.631 89 A CB -0.969 17.992 19.000 -0.065 0.000 0.822 89 A HN 0.371 nan 8.150 nan 0.000 0.447 90 L N -0.493 120.701 121.223 -0.049 0.000 1.994 90 L HA -0.200 4.140 4.340 0.000 0.000 0.208 90 L C 3.042 179.889 176.870 -0.039 0.000 1.071 90 L CA 1.739 56.553 54.840 -0.043 0.000 0.745 90 L CB -0.601 41.434 42.059 -0.040 0.000 0.892 90 L HN 0.599 nan 8.230 nan 0.000 0.431 91 S N -0.719 114.959 115.700 -0.037 0.000 2.365 91 S HA -0.257 4.213 4.470 0.000 0.000 0.225 91 S C 2.043 176.623 174.600 -0.033 0.000 1.039 91 S CA 1.398 59.580 58.200 -0.031 0.000 1.033 91 S CB -0.188 62.995 63.200 -0.029 0.000 0.887 91 S HN 0.376 nan 8.310 nan 0.000 0.447 92 Q N 0.481 120.258 119.800 -0.038 0.000 2.084 92 Q HA -0.059 4.281 4.340 0.000 0.000 0.202 92 Q C 2.483 178.453 176.000 -0.050 0.000 0.978 92 Q CA 2.016 57.795 55.803 -0.041 0.000 0.844 92 Q CB -1.435 27.277 28.738 -0.043 0.000 0.898 92 Q HN 0.665 nan 8.270 nan 0.000 0.426 93 T N 0.943 115.463 114.554 -0.056 0.000 2.821 93 T HA -0.061 4.289 4.350 0.000 0.000 0.267 93 T C 2.120 176.773 174.700 -0.078 0.000 1.046 93 T CA 1.123 63.180 62.100 -0.072 0.000 1.139 93 T CB -0.147 68.677 68.868 -0.073 0.000 0.871 93 T HN 0.026 nan 8.240 nan 0.000 0.454 94 V N 2.406 122.287 119.914 -0.055 0.000 2.270 94 V HA -0.186 3.934 4.120 0.000 0.000 0.245 94 V C 2.824 178.894 176.094 -0.041 0.000 1.043 94 V CA 2.069 64.343 62.300 -0.043 0.000 1.014 94 V CB -1.068 30.744 31.823 -0.017 0.000 0.645 94 V HN 0.617 nan 8.190 nan 0.000 0.447 95 S N 1.163 116.843 115.700 -0.033 0.000 2.370 95 S HA -0.140 4.330 4.470 0.000 0.000 0.226 95 S C 2.132 176.709 174.600 -0.038 0.000 1.033 95 S CA 1.420 59.604 58.200 -0.026 0.000 1.011 95 S CB -1.195 61.992 63.200 -0.022 0.000 0.852 95 S HN 0.576 nan 8.310 nan 0.000 0.457 96 G N 1.898 110.665 108.800 -0.056 0.000 2.442 96 G HA2 -0.064 3.896 3.960 0.000 0.000 0.219 96 G HA3 -0.064 3.896 3.960 0.000 0.000 0.219 96 G C 1.431 176.273 174.900 -0.097 0.000 1.141 96 G CA 0.923 45.982 45.100 -0.068 0.000 0.763 96 G HN 0.504 nan 8.290 nan 0.000 0.554 97 L N 0.522 121.658 121.223 -0.145 0.000 2.072 97 L HA 0.078 4.418 4.340 0.000 0.000 0.205 97 L C 3.149 179.950 176.870 -0.115 0.000 1.079 97 L CA 0.938 55.618 54.840 -0.268 0.000 0.752 97 L CB -0.561 41.218 42.059 -0.466 0.000 0.906 97 L HN 0.313 nan 8.230 nan 0.000 0.436 98 G N -0.559 108.229 108.800 -0.020 0.000 2.422 98 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 98 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 98 G C 1.749 176.673 174.900 0.039 0.000 1.140 98 G CA 0.448 45.583 45.100 0.057 0.000 0.775 98 G HN 0.223 nan 8.290 nan 0.000 0.545 99 R N -0.300 120.202 120.500 0.005 0.000 2.051 99 R HA 0.199 4.539 4.340 0.000 0.000 0.225 99 R C 2.553 178.857 176.300 0.006 0.000 1.155 99 R CA 0.622 56.723 56.100 0.003 0.000 0.945 99 R CB -0.365 29.928 30.300 -0.011 0.000 0.840 99 R HN 0.323 nan 8.270 nan 0.000 0.432 100 L N 0.402 121.618 121.223 -0.012 0.000 2.083 100 L HA -0.121 4.219 4.340 0.000 0.000 0.209 100 L C 1.645 178.529 176.870 0.023 0.000 1.083 100 L CA 1.129 55.965 54.840 -0.008 0.000 0.752 100 L CB -0.034 42.004 42.059 -0.034 0.000 0.899 100 L HN 0.279 nan 8.230 nan 0.000 0.433 101 L N -1.696 119.558 121.223 0.052 0.000 2.966 101 L HA 0.201 4.541 4.340 0.000 0.000 0.262 101 L C 0.319 177.333 176.870 0.240 0.000 1.165 101 L CA -0.184 54.751 54.840 0.158 0.000 0.978 101 L CB 0.220 42.406 42.059 0.211 0.000 1.337 101 L HN 0.170 nan 8.230 nan 0.000 0.563 102 N N 0.402 119.202 118.700 0.166 0.000 2.738 102 N HA -0.281 4.459 4.740 0.000 0.000 0.249 102 N C -0.393 175.230 175.510 0.188 0.000 1.047 102 N CA 0.517 53.648 53.050 0.136 0.000 0.707 102 N CB -1.459 37.073 38.487 0.074 0.000 0.937 102 N HN 0.361 nan 8.380 nan 0.000 0.545 103 Y N -0.112 120.188 120.300 0.000 0.000 2.357 103 Y HA 0.117 4.667 4.550 0.000 0.000 0.340 103 Y C 1.550 177.452 175.900 0.003 0.000 1.260 103 Y CA -0.111 57.990 58.100 0.002 0.000 1.425 103 Y CB 0.694 39.154 38.460 0.001 0.000 1.326 103 Y HN 0.030 nan 8.280 nan 0.000 0.580 104 T N 4.680 119.280 114.554 0.075 0.000 2.814 104 T HA 0.283 4.633 4.350 0.000 0.000 0.297 104 T C -0.370 174.393 174.700 0.105 0.000 0.956 104 T CA -0.367 61.768 62.100 0.059 0.000 1.123 104 T CB -0.109 68.764 68.868 0.009 0.000 0.902 104 T HN 0.241 nan 8.240 nan 0.000 0.528 105 L N 3.144 124.416 121.223 0.081 0.000 2.347 105 L HA 0.779 5.119 4.340 0.000 0.000 0.268 105 L C 0.571 177.472 176.870 0.052 0.000 1.019 105 L CA -0.702 54.182 54.840 0.074 0.000 0.806 105 L CB 0.977 43.070 42.059 0.057 0.000 1.339 105 L HN 0.842 nan 8.230 nan 0.000 0.463 106 C N -3.079 116.248 119.300 0.045 0.000 3.235 106 C HA 0.732 5.192 4.460 0.000 0.000 0.351 106 C C -0.629 174.379 174.990 0.030 0.000 1.520 106 C CA -0.904 58.137 59.018 0.038 0.000 1.474 106 C CB 1.592 29.358 27.740 0.044 0.000 2.019 106 C HN 0.698 nan 8.230 nan 0.000 0.446 107 E N 0.960 121.178 120.200 0.029 0.000 2.313 107 E HA 0.279 4.629 4.350 0.000 0.000 0.272 107 E C -0.480 176.135 176.600 0.024 0.000 1.038 107 E CA -0.175 56.238 56.400 0.023 0.000 0.863 107 E CB 1.324 31.038 29.700 0.023 0.000 1.060 107 E HN 0.811 nan 8.360 nan 0.000 0.402 108 M N 1.975 121.580 119.600 0.008 0.000 2.233 108 M HA 0.127 4.607 4.480 0.000 0.000 0.350 108 M C -0.360 175.931 176.300 -0.016 0.000 1.176 108 M CA 0.220 55.517 55.300 -0.005 0.000 1.150 108 M CB 0.500 33.086 32.600 -0.024 0.000 1.530 108 M HN 0.546 nan 8.290 nan 0.000 0.459 109 T N 2.120 116.649 114.554 -0.042 0.000 2.901 109 T HA 0.771 5.121 4.350 0.000 0.000 0.293 109 T C -1.368 173.090 174.700 -0.404 0.000 1.084 109 T CA -1.155 60.894 62.100 -0.085 0.000 1.008 109 T CB 1.910 70.864 68.868 0.143 0.000 1.170 109 T HN 0.721 nan 8.240 nan 0.000 0.509 110 K N 0.314 120.474 120.400 -0.400 0.000 2.527 110 K HA 0.672 4.992 4.320 0.000 0.000 0.260 110 K C -1.580 174.892 176.600 -0.214 0.000 0.937 110 K CA -0.875 55.139 56.287 -0.454 0.000 0.826 110 K CB 2.168 34.543 32.500 -0.208 0.000 1.359 110 K HN 0.542 nan 8.250 nan 0.000 0.434 111 S N 1.855 117.488 115.700 -0.112 0.000 2.519 111 S HA 0.626 5.096 4.470 0.000 0.000 0.309 111 S C -0.593 174.039 174.600 0.053 0.000 1.100 111 S CA -0.807 57.439 58.200 0.077 0.000 1.059 111 S CB 0.653 63.991 63.200 0.230 0.000 1.008 111 S HN 0.452 nan 8.310 nan 0.000 0.478 112 L N 2.329 123.596 121.223 0.074 0.000 2.371 112 L HA 0.775 5.115 4.340 0.000 0.000 0.262 112 L C -0.160 176.791 176.870 0.135 0.000 1.006 112 L CA -0.865 54.047 54.840 0.122 0.000 0.818 112 L CB 1.408 43.523 42.059 0.093 0.000 1.354 112 L HN 0.551 nan 8.230 nan 0.000 0.415 113 E N 0.000 120.320 120.200 0.200 0.000 2.725 113 E HA 0.000 4.350 4.350 0.000 0.000 0.291 113 E CA 0.000 56.438 56.400 0.063 0.000 0.976 113 E CB 0.000 29.721 29.700 0.035 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440