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 3i9c_1_2 DATA FIRST_RESID 1 DATA SEQUENCE MFAIVKTGGK QYRVEPGLKL RVEKLDAEPG ATVELPVLLL GGEKTVVGTP DATA SEQUENCE VVEGASVVAE VLGHGRGKKI LVSKFKAKVQ YRRKKGHRQP YTELLIKEIR DATA SEQUENCE G 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.382 176.300 0.136 0.000 1.140 1 M CA 0.000 55.355 55.300 0.091 0.000 0.988 1 M CB 0.000 32.648 32.600 0.079 0.000 1.302 2 F N 2.620 122.573 119.950 0.005 0.000 2.604 2 F HA 0.414 4.941 4.527 0.000 0.000 0.390 2 F C -0.276 175.530 175.800 0.010 0.000 1.053 2 F CA 1.320 59.325 58.000 0.008 0.000 1.256 2 F CB 0.031 39.035 39.000 0.008 0.000 0.996 2 F HN 0.552 nan 8.300 nan 0.000 0.564 3 A N 6.485 128.999 122.820 -0.509 0.000 2.547 3 A HA 0.597 4.917 4.320 0.000 0.000 0.298 3 A C -1.750 175.602 177.584 -0.386 0.000 1.062 3 A CA -0.678 51.097 52.037 -0.436 0.000 0.748 3 A CB 0.469 19.365 19.000 -0.173 0.000 1.288 3 A HN 0.475 nan 8.150 nan 0.000 0.396 4 I N 2.246 122.604 120.570 -0.352 0.000 2.328 4 I HA 0.494 4.664 4.170 0.000 0.000 0.287 4 I C 0.259 176.328 176.117 -0.080 0.000 1.012 4 I CA -0.343 60.844 61.300 -0.188 0.000 1.195 4 I CB 1.473 39.364 38.000 -0.181 0.000 1.350 4 I HN 0.549 nan 8.210 nan 0.000 0.464 5 V N 7.040 126.950 119.914 -0.006 0.000 2.975 5 V HA 0.626 4.746 4.120 0.000 0.000 0.318 5 V C -0.531 175.624 176.094 0.103 0.000 1.077 5 V CA -0.634 61.685 62.300 0.031 0.000 1.000 5 V CB 1.910 33.745 31.823 0.020 0.000 1.066 5 V HN 0.803 nan 8.190 nan 0.000 0.452 6 K N 2.961 123.412 120.400 0.085 0.000 2.664 6 K HA 0.489 4.809 4.320 0.000 0.000 0.234 6 K C -1.163 175.500 176.600 0.104 0.000 0.980 6 K CA -0.240 56.110 56.287 0.106 0.000 0.996 6 K CB 1.222 33.751 32.500 0.049 0.000 1.190 6 K HN 0.875 nan 8.250 nan 0.000 0.479 7 T N 1.042 115.696 114.554 0.168 0.000 2.893 7 T HA 0.559 4.909 4.350 0.000 0.000 0.293 7 T C 0.653 175.455 174.700 0.170 0.000 1.027 7 T CA 0.721 62.890 62.100 0.116 0.000 0.988 7 T CB 1.394 70.287 68.868 0.042 0.000 1.043 7 T HN 0.801 nan 8.240 nan 0.000 0.461 8 G N 1.694 110.562 108.800 0.113 0.000 2.179 8 G HA2 0.040 4.000 3.960 0.000 0.000 0.260 8 G HA3 0.040 4.000 3.960 0.000 0.000 0.260 8 G C 1.205 176.166 174.900 0.102 0.000 0.977 8 G CA 0.843 46.015 45.100 0.121 0.000 0.641 8 G HN 2.243 nan 8.290 nan 0.000 0.533 9 G N -1.698 107.154 108.800 0.086 0.000 2.201 9 G HA2 -0.019 3.941 3.960 0.000 0.000 0.212 9 G HA3 -0.019 3.941 3.960 0.000 0.000 0.212 9 G C 0.219 175.141 174.900 0.036 0.000 0.994 9 G CA 0.988 46.120 45.100 0.054 0.000 0.644 9 G HN 1.142 nan 8.290 nan 0.000 0.508 10 K N -0.213 120.217 120.400 0.050 0.000 2.279 10 K HA 0.857 5.177 4.320 0.000 0.000 0.238 10 K C 0.030 176.606 176.600 -0.041 0.000 1.084 10 K CA -0.638 55.620 56.287 -0.049 0.000 0.885 10 K CB 1.024 33.426 32.500 -0.163 0.000 1.319 10 K HN 0.264 nan 8.250 nan 0.000 0.494 11 Q N -0.274 119.398 119.800 -0.213 0.000 2.451 11 Q HA 0.537 4.877 4.340 0.000 0.000 0.281 11 Q C -1.270 174.549 176.000 -0.302 0.000 1.099 11 Q CA -0.874 54.876 55.803 -0.089 0.000 0.806 11 Q CB 2.105 30.814 28.738 -0.049 0.000 1.419 11 Q HN 0.464 nan 8.270 nan 0.000 0.427 12 Y N -0.741 119.548 120.300 -0.019 0.000 2.805 12 Y HA 0.543 5.093 4.550 0.000 0.000 0.323 12 Y C -0.548 175.332 175.900 -0.033 0.000 1.279 12 Y CA -1.221 56.869 58.100 -0.017 0.000 1.103 12 Y CB 1.822 40.272 38.460 -0.016 0.000 1.324 12 Y HN 0.375 nan 8.280 nan 0.000 0.498 13 R N 1.953 122.557 120.500 0.172 0.000 2.363 13 R HA 0.550 4.890 4.340 0.000 0.000 0.297 13 R C -1.836 174.511 176.300 0.079 0.000 1.208 13 R CA -0.475 55.675 56.100 0.085 0.000 1.121 13 R CB 0.593 30.976 30.300 0.140 0.000 1.124 13 R HN 0.577 nan 8.270 nan 0.000 0.561 14 V N 0.244 120.169 119.914 0.017 0.000 2.567 14 V HA 0.614 4.734 4.120 0.000 0.000 0.289 14 V C -0.261 175.845 176.094 0.020 0.000 1.049 14 V CA -0.611 61.693 62.300 0.007 0.000 0.969 14 V CB 1.705 33.510 31.823 -0.029 0.000 0.995 14 V HN 0.677 nan 8.190 nan 0.000 0.471 15 E N 3.904 124.121 120.200 0.028 0.000 2.378 15 E HA 0.635 4.985 4.350 0.000 0.000 0.265 15 E C -2.898 173.710 176.600 0.013 0.000 0.932 15 E CA -2.192 54.231 56.400 0.038 0.000 0.795 15 E CB 2.848 32.580 29.700 0.054 0.000 1.296 15 E HN 0.704 nan 8.360 nan 0.000 0.438 16 P HA 0.160 nan 4.420 nan 0.000 0.279 16 P C 0.319 177.619 177.300 -0.001 0.000 1.239 16 P CA 0.443 63.544 63.100 0.002 0.000 0.789 16 P CB 1.161 32.864 31.700 0.005 0.000 0.933 17 G N 2.195 110.990 108.800 -0.009 0.000 2.225 17 G HA2 -0.266 3.694 3.960 0.000 0.000 0.254 17 G HA3 -0.266 3.694 3.960 0.000 0.000 0.254 17 G C -0.036 174.855 174.900 -0.013 0.000 0.988 17 G CA 0.110 45.204 45.100 -0.010 0.000 0.625 17 G HN 0.623 nan 8.290 nan 0.000 0.527 18 L N 1.578 122.793 121.223 -0.013 0.000 2.360 18 L HA 0.587 4.927 4.340 0.000 0.000 0.276 18 L C 0.305 177.155 176.870 -0.034 0.000 1.121 18 L CA -0.761 54.069 54.840 -0.016 0.000 0.845 18 L CB 0.386 42.442 42.059 -0.006 0.000 1.143 18 L HN 0.223 nan 8.230 nan 0.000 0.452 19 K N 5.597 125.976 120.400 -0.034 0.000 2.310 19 K HA 0.409 4.729 4.320 0.000 0.000 0.290 19 K C -0.800 175.763 176.600 -0.063 0.000 1.077 19 K CA -0.314 55.944 56.287 -0.048 0.000 0.922 19 K CB 0.952 33.428 32.500 -0.039 0.000 1.057 19 K HN 0.373 nan 8.250 nan 0.000 0.479 20 L N 2.386 123.552 121.223 -0.095 0.000 2.313 20 L HA 0.411 4.751 4.340 0.000 0.000 0.283 20 L C -0.673 176.103 176.870 -0.156 0.000 1.013 20 L CA -0.779 53.980 54.840 -0.135 0.000 0.816 20 L CB 1.416 43.347 42.059 -0.212 0.000 1.236 20 L HN 0.677 nan 8.230 nan 0.000 0.419 21 R N 3.984 124.396 120.500 -0.146 0.000 2.198 21 R HA 0.650 4.990 4.340 0.000 0.000 0.339 21 R C -1.249 174.974 176.300 -0.129 0.000 1.020 21 R CA -0.237 55.769 56.100 -0.157 0.000 0.864 21 R CB 1.081 31.231 30.300 -0.250 0.000 1.105 21 R HN 0.636 nan 8.270 nan 0.000 0.463 22 V N 2.677 122.549 119.914 -0.069 0.000 3.155 22 V HA 0.327 4.447 4.120 0.000 0.000 0.313 22 V C -0.478 175.727 176.094 0.185 0.000 1.162 22 V CA -0.860 61.452 62.300 0.021 0.000 1.048 22 V CB 2.194 33.916 31.823 -0.167 0.000 1.092 22 V HN 0.787 nan 8.190 nan 0.000 0.447 23 E N 1.726 122.057 120.200 0.219 0.000 2.461 23 E HA 0.034 4.384 4.350 0.000 0.000 0.263 23 E C -0.192 176.498 176.600 0.150 0.000 1.143 23 E CA 0.582 57.104 56.400 0.203 0.000 0.994 23 E CB 0.255 30.051 29.700 0.161 0.000 0.973 23 E HN 0.552 nan 8.360 nan 0.000 0.457 24 K N 2.333 122.819 120.400 0.143 0.000 2.339 24 K HA 0.235 4.555 4.320 0.000 0.000 0.286 24 K C -0.588 176.099 176.600 0.146 0.000 1.050 24 K CA -0.188 56.209 56.287 0.183 0.000 0.956 24 K CB 0.240 32.841 32.500 0.169 0.000 0.990 24 K HN 0.400 nan 8.250 nan 0.000 0.475 25 L N 1.800 123.110 121.223 0.146 0.000 2.421 25 L HA 0.326 4.666 4.340 0.000 0.000 0.267 25 L C -0.021 176.936 176.870 0.145 0.000 1.036 25 L CA -0.791 54.102 54.840 0.088 0.000 0.829 25 L CB 1.069 43.138 42.059 0.017 0.000 1.437 25 L HN 0.655 nan 8.230 nan 0.000 0.488 26 D N 0.939 121.395 120.400 0.094 0.000 2.485 26 D HA 0.551 5.191 4.640 0.000 0.000 0.256 26 D C -1.277 175.077 176.300 0.091 0.000 1.141 26 D CA 0.091 54.157 54.000 0.109 0.000 0.942 26 D CB 0.872 41.709 40.800 0.062 0.000 1.003 26 D HN 0.543 nan 8.370 nan 0.000 0.507 27 A N 2.637 125.536 122.820 0.132 0.000 2.549 27 A HA 0.552 4.872 4.320 0.000 0.000 0.297 27 A C -0.417 177.230 177.584 0.105 0.000 1.061 27 A CA -0.756 51.319 52.037 0.064 0.000 0.690 27 A CB 1.453 20.446 19.000 -0.013 0.000 1.287 27 A HN 0.241 nan 8.150 nan 0.000 0.402 28 E N 1.083 121.326 120.200 0.071 0.000 2.371 28 E HA 0.395 4.745 4.350 0.000 0.000 0.257 28 E C -2.008 174.621 176.600 0.048 0.000 1.134 28 E CA -1.663 54.786 56.400 0.081 0.000 0.919 28 E CB 0.334 30.062 29.700 0.047 0.000 1.025 28 E HN 0.346 nan 8.360 nan 0.000 0.438 29 P HA -0.010 nan 4.420 nan 0.000 0.261 29 P C 0.236 177.537 177.300 0.002 0.000 1.297 29 P CA 0.746 63.858 63.100 0.021 0.000 0.757 29 P CB 0.152 31.875 31.700 0.038 0.000 1.149 30 G N -0.704 108.096 108.800 0.001 0.000 2.865 30 G HA2 0.304 4.264 3.960 0.000 0.000 0.204 30 G HA3 0.304 4.264 3.960 0.000 0.000 0.204 30 G C 0.532 175.425 174.900 -0.012 0.000 1.140 30 G CA 0.452 45.550 45.100 -0.004 0.000 0.842 30 G HN 0.358 nan 8.290 nan 0.000 0.631 31 A N 0.218 123.031 122.820 -0.011 0.000 2.645 31 A HA 0.385 4.705 4.320 0.000 0.000 0.233 31 A C 0.498 178.067 177.584 -0.025 0.000 1.100 31 A CA 1.199 53.227 52.037 -0.016 0.000 0.793 31 A CB -0.175 18.817 19.000 -0.013 0.000 1.028 31 A HN 0.379 nan 8.150 nan 0.000 0.516 32 T N 1.717 116.257 114.554 -0.023 0.000 3.427 32 T HA 0.393 4.743 4.350 0.000 0.000 0.306 32 T C -0.103 174.579 174.700 -0.030 0.000 1.733 32 T CA -0.415 61.668 62.100 -0.028 0.000 1.599 32 T CB -0.400 68.454 68.868 -0.022 0.000 0.964 32 T HN 0.521 nan 8.240 nan 0.000 0.701 33 V N 2.174 122.066 119.914 -0.037 0.000 2.814 33 V HA 0.051 4.171 4.120 0.000 0.000 0.307 33 V C 0.824 176.897 176.094 -0.035 0.000 1.089 33 V CA 0.150 62.429 62.300 -0.035 0.000 1.212 33 V CB 0.399 32.196 31.823 -0.044 0.000 0.912 33 V HN 0.693 nan 8.190 nan 0.000 0.497 34 E N 4.075 124.259 120.200 -0.027 0.000 2.232 34 E HA 0.677 5.027 4.350 0.000 0.000 0.264 34 E C -1.444 175.141 176.600 -0.025 0.000 0.973 34 E CA -0.892 55.493 56.400 -0.025 0.000 0.849 34 E CB 1.452 31.141 29.700 -0.019 0.000 1.198 34 E HN 0.575 nan 8.360 nan 0.000 0.407 35 L N 1.420 122.629 121.223 -0.024 0.000 2.446 35 L HA 0.435 4.775 4.340 0.000 0.000 0.268 35 L C -2.555 174.307 176.870 -0.013 0.000 0.975 35 L CA -2.408 52.420 54.840 -0.019 0.000 0.848 35 L CB 0.870 42.914 42.059 -0.025 0.000 1.225 35 L HN 0.428 nan 8.230 nan 0.000 0.410 36 P HA 0.013 nan 4.420 nan 0.000 0.229 36 P C 0.244 177.542 177.300 -0.003 0.000 1.485 36 P CA 0.526 63.623 63.100 -0.005 0.000 1.217 36 P CB 0.429 32.128 31.700 -0.001 0.000 1.852 37 V N -0.632 119.277 119.914 -0.009 0.000 6.469 37 V HA 0.448 4.568 4.120 0.000 0.000 0.292 37 V C 0.271 176.352 176.094 -0.021 0.000 1.655 37 V CA -1.103 61.192 62.300 -0.009 0.000 0.638 37 V CB -0.034 31.787 31.823 -0.004 0.000 1.500 37 V HN 0.068 nan 8.190 nan 0.000 0.389 38 L N 0.401 121.604 121.223 -0.034 0.000 3.295 38 L HA -0.145 4.195 4.340 0.000 0.000 0.686 38 L C 0.126 176.967 176.870 -0.048 0.000 1.088 38 L CA -0.057 54.751 54.840 -0.055 0.000 1.255 38 L CB -0.819 41.211 42.059 -0.049 0.000 1.713 38 L HN 0.661 nan 8.230 nan 0.000 0.868 39 L N 2.396 123.587 121.223 -0.053 0.000 2.607 39 L HA 0.381 4.721 4.340 0.000 0.000 0.228 39 L C 0.423 177.264 176.870 -0.049 0.000 1.123 39 L CA 0.972 55.789 54.840 -0.038 0.000 0.890 39 L CB 0.137 42.179 42.059 -0.027 0.000 1.103 39 L HN 0.375 nan 8.230 nan 0.000 0.468 40 L N -1.499 119.669 121.223 -0.091 0.000 2.549 40 L HA 0.632 4.972 4.340 0.000 0.000 0.259 40 L C -0.100 176.663 176.870 -0.178 0.000 0.934 40 L CA -0.585 54.187 54.840 -0.113 0.000 0.865 40 L CB 1.963 43.934 42.059 -0.147 0.000 1.352 40 L HN -0.034 nan 8.230 nan 0.000 0.410 41 G N 0.015 108.762 108.800 -0.088 0.000 2.597 41 G HA2 0.524 4.484 3.960 0.000 0.000 0.317 41 G HA3 0.524 4.484 3.960 0.000 0.000 0.317 41 G C 0.667 175.599 174.900 0.054 0.000 1.230 41 G CA 0.109 45.173 45.100 -0.061 0.000 0.996 41 G HN 0.727 nan 8.290 nan 0.000 0.490 42 G N -0.462 108.406 108.800 0.114 0.000 2.453 42 G HA2 -0.058 3.902 3.960 0.000 0.000 0.215 42 G HA3 -0.058 3.902 3.960 0.000 0.000 0.215 42 G C 0.691 175.734 174.900 0.238 0.000 1.201 42 G CA 0.499 45.773 45.100 0.290 0.000 0.784 42 G HN 0.463 nan 8.290 nan 0.000 0.545 43 E N 2.009 122.285 120.200 0.127 0.000 2.392 43 E HA 0.196 4.546 4.350 0.000 0.000 0.307 43 E C 0.567 177.213 176.600 0.077 0.000 1.505 43 E CA -0.123 56.328 56.400 0.084 0.000 1.716 43 E CB -0.690 29.041 29.700 0.052 0.000 1.450 43 E HN 0.771 nan 8.360 nan 0.000 0.484 44 K N -0.792 119.673 120.400 0.107 0.000 2.168 44 K HA -0.363 3.957 4.320 0.000 0.000 0.446 44 K C 0.606 177.245 176.600 0.065 0.000 1.612 44 K CA 1.486 57.827 56.287 0.090 0.000 0.959 44 K CB -1.992 30.540 32.500 0.053 0.000 1.350 44 K HN 0.284 nan 8.250 nan 0.000 0.820 45 T N -5.260 109.324 114.554 0.051 0.000 9.451 45 T HA -0.312 4.038 4.350 0.000 0.000 0.410 45 T C 1.199 175.918 174.700 0.032 0.000 1.511 45 T CA 1.639 63.760 62.100 0.036 0.000 2.484 45 T CB -2.063 66.821 68.868 0.027 0.000 2.946 45 T HN 1.350 nan 8.240 nan 0.000 1.216 46 V N 1.534 121.471 119.914 0.038 0.000 3.440 46 V HA 0.186 4.306 4.120 0.000 0.000 0.274 46 V C 1.472 177.576 176.094 0.017 0.000 1.207 46 V CA 0.934 63.249 62.300 0.025 0.000 1.183 46 V CB -0.739 31.100 31.823 0.027 0.000 0.837 46 V HN 0.773 nan 8.190 nan 0.000 0.532 47 V N 2.779 122.707 119.914 0.025 0.000 2.456 47 V HA 0.308 4.428 4.120 0.000 0.000 0.247 47 V C 1.123 177.222 176.094 0.009 0.000 1.056 47 V CA 0.596 62.907 62.300 0.019 0.000 1.203 47 V CB -0.867 30.972 31.823 0.027 0.000 1.185 47 V HN 0.546 nan 8.190 nan 0.000 0.477 48 G N 5.163 113.964 108.800 0.001 0.000 2.403 48 G HA2 0.348 4.308 3.960 0.000 0.000 0.259 48 G HA3 0.348 4.308 3.960 0.000 0.000 0.259 48 G C 0.642 175.542 174.900 -0.000 0.000 1.244 48 G CA 0.342 45.441 45.100 -0.001 0.000 0.849 48 G HN 0.736 nan 8.290 nan 0.000 0.532 49 T N 4.327 118.882 114.554 0.002 0.000 2.674 49 T HA -0.131 4.219 4.350 0.000 0.000 0.198 49 T C -0.180 174.521 174.700 0.000 0.000 1.562 49 T CA 1.737 63.838 62.100 0.002 0.000 1.491 49 T CB -0.912 67.957 68.868 0.002 0.000 0.915 49 T HN 0.430 nan 8.240 nan 0.000 0.365 50 P HA 0.144 nan 4.420 nan 0.000 0.213 50 P C 0.160 177.458 177.300 -0.003 0.000 1.170 50 P CA 0.604 63.703 63.100 -0.001 0.000 0.889 50 P CB 0.039 31.739 31.700 0.000 0.000 0.782 51 V N -1.345 118.566 119.914 -0.004 0.000 3.074 51 V HA 0.252 4.372 4.120 0.000 0.000 0.314 51 V C -0.273 175.817 176.094 -0.007 0.000 1.117 51 V CA -1.064 61.232 62.300 -0.007 0.000 1.014 51 V CB 2.569 34.389 31.823 -0.005 0.000 1.057 51 V HN -0.345 nan 8.190 nan 0.000 0.438 52 V N 2.486 122.393 119.914 -0.011 0.000 2.408 52 V HA 0.214 4.334 4.120 0.000 0.000 0.267 52 V C 0.407 176.496 176.094 -0.008 0.000 1.047 52 V CA -0.597 61.697 62.300 -0.009 0.000 0.937 52 V CB 0.828 32.643 31.823 -0.014 0.000 0.999 52 V HN 0.835 nan 8.190 nan 0.000 0.472 53 E N 3.923 124.120 120.200 -0.004 0.000 2.765 53 E HA 0.013 4.363 4.350 0.000 0.000 0.256 53 E C 1.350 177.948 176.600 -0.004 0.000 0.935 53 E CA 1.173 57.571 56.400 -0.003 0.000 0.954 53 E CB 0.203 29.902 29.700 -0.001 0.000 0.908 53 E HN 0.997 nan 8.360 nan 0.000 0.500 54 G N 3.638 112.436 108.800 -0.004 0.000 5.431 54 G HA2 -0.432 3.528 3.960 0.000 0.000 0.322 54 G HA3 -0.432 3.528 3.960 0.000 0.000 0.322 54 G C 0.483 175.378 174.900 -0.008 0.000 1.370 54 G CA 1.026 46.123 45.100 -0.005 0.000 0.963 54 G HN 1.214 nan 8.290 nan 0.000 0.797 55 A N 0.234 123.049 122.820 -0.009 0.000 2.545 55 A HA 0.399 4.719 4.320 0.000 0.000 0.251 55 A C 0.959 178.534 177.584 -0.016 0.000 1.021 55 A CA 2.359 54.389 52.037 -0.012 0.000 0.970 55 A CB -0.417 18.574 19.000 -0.015 0.000 0.842 55 A HN 2.555 nan 8.150 nan 0.000 0.430 56 S N 0.207 115.897 115.700 -0.018 0.000 2.656 56 S HA 0.753 5.223 4.470 0.000 0.000 0.273 56 S C -0.883 173.702 174.600 -0.024 0.000 1.168 56 S CA -0.342 57.846 58.200 -0.020 0.000 0.817 56 S CB 1.481 64.671 63.200 -0.016 0.000 1.146 56 S HN 1.426 nan 8.310 nan 0.000 0.475 57 V N 0.963 120.860 119.914 -0.028 0.000 2.680 57 V HA 0.624 4.744 4.120 0.000 0.000 0.309 57 V C -0.796 175.279 176.094 -0.032 0.000 1.052 57 V CA -0.738 61.543 62.300 -0.032 0.000 0.908 57 V CB 1.838 33.636 31.823 -0.041 0.000 1.001 57 V HN 0.813 nan 8.190 nan 0.000 0.431 58 V N 3.722 123.618 119.914 -0.030 0.000 2.328 58 V HA 0.798 4.918 4.120 0.000 0.000 0.278 58 V C 0.358 176.430 176.094 -0.037 0.000 1.021 58 V CA -0.197 62.085 62.300 -0.030 0.000 0.838 58 V CB 1.088 32.897 31.823 -0.023 0.000 0.999 58 V HN 1.032 nan 8.190 nan 0.000 0.447 59 A N 4.268 127.061 122.820 -0.045 0.000 2.380 59 A HA 0.808 5.128 4.320 0.000 0.000 0.315 59 A C -0.435 177.117 177.584 -0.053 0.000 1.101 59 A CA -0.759 51.245 52.037 -0.054 0.000 0.771 59 A CB 1.219 20.174 19.000 -0.074 0.000 1.287 59 A HN 0.744 nan 8.150 nan 0.000 0.436 60 E N 0.704 120.873 120.200 -0.053 0.000 2.227 60 E HA 0.274 4.624 4.350 0.000 0.000 0.282 60 E C 1.090 177.649 176.600 -0.067 0.000 1.015 60 E CA -0.419 55.951 56.400 -0.050 0.000 0.823 60 E CB 1.969 31.645 29.700 -0.039 0.000 1.081 60 E HN 0.538 nan 8.360 nan 0.000 0.396 61 V N 5.442 125.313 119.914 -0.071 0.000 2.225 61 V HA -0.340 3.780 4.120 0.000 0.000 0.252 61 V C 1.393 177.424 176.094 -0.106 0.000 1.055 61 V CA 2.684 64.922 62.300 -0.104 0.000 1.032 61 V CB -0.406 31.366 31.823 -0.086 0.000 0.655 61 V HN 0.881 nan 8.190 nan 0.000 0.458 62 L N -1.053 120.131 121.223 -0.066 0.000 6.264 62 L HA -0.150 4.190 4.340 0.000 0.000 0.053 62 L C 0.761 177.612 176.870 -0.032 0.000 2.641 62 L CA 2.421 57.233 54.840 -0.045 0.000 1.442 62 L CB -2.010 40.020 42.059 -0.049 0.000 2.969 62 L HN 0.828 nan 8.230 nan 0.000 1.079 63 G N -0.849 107.934 108.800 -0.028 0.000 2.572 63 G HA2 0.477 4.437 3.960 0.000 0.000 0.261 63 G HA3 0.477 4.437 3.960 0.000 0.000 0.261 63 G C -0.951 173.979 174.900 0.050 0.000 1.197 63 G CA 0.551 45.662 45.100 0.018 0.000 0.870 63 G HN 0.975 nan 8.290 nan 0.000 0.548 64 H N -1.009 118.072 119.070 0.018 0.000 3.235 64 H HA 0.483 5.039 4.556 0.000 0.000 0.324 64 H C -0.154 175.193 175.328 0.030 0.000 1.059 64 H CA -0.173 55.890 56.048 0.026 0.000 1.497 64 H CB 1.231 31.002 29.762 0.015 0.000 1.986 64 H HN 1.086 nan 8.280 nan 0.000 0.444 65 G N 3.086 112.004 108.800 0.197 0.000 2.377 65 G HA2 0.142 4.102 3.960 0.000 0.000 0.297 65 G HA3 0.142 4.102 3.960 0.000 0.000 0.297 65 G C -1.433 173.524 174.900 0.095 0.000 1.547 65 G CA -1.272 43.881 45.100 0.089 0.000 0.833 65 G HN 0.558 nan 8.290 nan 0.000 0.583 66 R N 0.346 120.858 120.500 0.019 0.000 2.594 66 R HA 0.559 4.899 4.340 0.000 0.000 0.272 66 R C 0.802 177.123 176.300 0.035 0.000 1.074 66 R CA 0.192 56.272 56.100 -0.033 0.000 1.105 66 R CB 0.669 30.921 30.300 -0.081 0.000 1.008 66 R HN 0.759 nan 8.270 nan 0.000 0.472 67 G N 1.608 110.423 108.800 0.025 0.000 2.666 67 G HA2 0.145 4.105 3.960 0.000 0.000 0.207 67 G HA3 0.145 4.105 3.960 0.000 0.000 0.207 67 G C -0.538 174.391 174.900 0.048 0.000 1.481 67 G CA -0.570 44.616 45.100 0.143 0.000 1.071 67 G HN 0.348 nan 8.290 nan 0.000 0.572 68 K N 0.825 121.265 120.400 0.067 0.000 2.211 68 K HA 0.225 4.545 4.320 0.000 0.000 0.275 68 K C 0.005 176.609 176.600 0.006 0.000 1.024 68 K CA -0.543 55.763 56.287 0.030 0.000 0.887 68 K CB 1.689 34.215 32.500 0.043 0.000 1.084 68 K HN 0.518 nan 8.250 nan 0.000 0.463 69 K N 3.648 124.042 120.400 -0.010 0.000 2.491 69 K HA -0.025 4.295 4.320 0.000 0.000 0.279 69 K C 0.648 177.259 176.600 0.020 0.000 1.026 69 K CA 0.300 56.581 56.287 -0.010 0.000 1.070 69 K CB 0.244 32.741 32.500 -0.004 0.000 0.887 69 K HN 0.537 nan 8.250 nan 0.000 0.481 70 I N 5.242 125.837 120.570 0.042 0.000 3.728 70 I HA -0.088 4.082 4.170 0.000 0.000 0.307 70 I C 1.457 177.606 176.117 0.053 0.000 1.276 70 I CA 0.108 61.444 61.300 0.059 0.000 1.285 70 I CB -0.238 37.818 38.000 0.093 0.000 1.038 70 I HN 0.887 nan 8.210 nan 0.000 0.445 71 L N -0.362 120.892 121.223 0.050 0.000 3.497 71 L HA -0.346 3.994 4.340 0.000 0.000 0.054 71 L C 0.641 177.540 176.870 0.047 0.000 4.400 71 L CA 1.719 56.585 54.840 0.042 0.000 0.545 71 L CB -1.055 41.021 42.059 0.028 0.000 3.530 71 L HN -0.031 nan 8.230 nan 0.000 0.785 72 V N 0.600 120.538 119.914 0.041 0.000 3.243 72 V HA -0.097 4.023 4.120 0.000 0.000 0.252 72 V C 0.597 176.715 176.094 0.041 0.000 1.835 72 V CA 1.238 63.560 62.300 0.037 0.000 1.701 72 V CB -1.136 30.709 31.823 0.037 0.000 0.846 72 V HN 0.894 nan 8.190 nan 0.000 0.416 73 S N 3.802 119.527 115.700 0.043 0.000 2.661 73 S HA 0.866 5.336 4.470 0.000 0.000 0.285 73 S C -0.916 173.727 174.600 0.073 0.000 1.138 73 S CA -1.019 57.217 58.200 0.059 0.000 0.855 73 S CB 2.821 66.064 63.200 0.071 0.000 1.136 73 S HN 0.784 nan 8.310 nan 0.000 0.484 74 K N -0.140 120.321 120.400 0.101 0.000 2.281 74 K HA 0.728 5.048 4.320 0.000 0.000 0.242 74 K C -1.942 174.795 176.600 0.228 0.000 0.971 74 K CA -0.909 55.457 56.287 0.132 0.000 0.834 74 K CB 1.517 34.073 32.500 0.093 0.000 1.181 74 K HN 0.631 nan 8.250 nan 0.000 0.435 75 F N 1.929 121.908 119.950 0.048 0.000 2.574 75 F HA 0.479 5.006 4.527 0.000 0.000 0.313 75 F C -1.715 174.143 175.800 0.097 0.000 1.130 75 F CA -0.690 57.359 58.000 0.082 0.000 0.936 75 F CB 1.450 40.397 39.000 -0.087 0.000 1.219 75 F HN 0.314 nan 8.300 nan 0.000 0.445 76 K N 5.041 125.174 120.400 -0.444 0.000 2.323 76 K HA 0.753 5.073 4.320 0.000 0.000 0.259 76 K C -0.605 175.564 176.600 -0.717 0.000 0.947 76 K CA -0.736 55.333 56.287 -0.364 0.000 0.819 76 K CB 1.911 34.313 32.500 -0.163 0.000 1.109 76 K HN 0.721 nan 8.250 nan 0.000 0.429 77 A N 3.679 126.257 122.820 -0.403 0.000 2.488 77 A HA 0.138 4.458 4.320 0.000 0.000 0.249 77 A C -0.067 177.453 177.584 -0.106 0.000 1.083 77 A CA -0.114 51.811 52.037 -0.186 0.000 0.768 77 A CB -0.358 18.706 19.000 0.107 0.000 1.017 77 A HN 0.869 nan 8.150 nan 0.000 0.496 78 K N 0.092 120.469 120.400 -0.039 0.000 3.278 78 K HA -0.215 4.105 4.320 0.000 0.000 0.270 78 K C 0.051 176.612 176.600 -0.064 0.000 0.955 78 K CA 1.104 57.380 56.287 -0.018 0.000 0.723 78 K CB -2.941 29.563 32.500 0.007 0.000 1.382 78 K HN 1.559 nan 8.250 nan 0.000 0.461 79 V N -5.986 113.858 119.914 -0.117 0.000 3.506 79 V HA 0.195 4.315 4.120 0.000 0.000 0.192 79 V C -0.258 175.704 176.094 -0.220 0.000 1.522 79 V CA 0.311 62.529 62.300 -0.138 0.000 1.124 79 V CB 0.094 31.843 31.823 -0.123 0.000 1.112 79 V HN 0.414 nan 8.190 nan 0.000 0.532 80 Q N -0.354 119.246 119.800 -0.334 0.000 3.046 80 Q HA 0.352 4.692 4.340 0.000 0.000 0.196 80 Q C -1.657 174.062 176.000 -0.470 0.000 0.980 80 Q CA 0.147 55.547 55.803 -0.670 0.000 0.986 80 Q CB -0.558 27.887 28.738 -0.488 0.000 2.142 80 Q HN 0.859 nan 8.270 nan 0.000 0.608 81 Y N -1.359 118.889 120.300 -0.087 0.000 2.576 81 Y HA 0.948 5.498 4.550 0.000 0.000 0.346 81 Y C -0.233 175.678 175.900 0.018 0.000 1.018 81 Y CA -1.226 56.859 58.100 -0.025 0.000 1.050 81 Y CB 1.623 40.129 38.460 0.077 0.000 1.280 81 Y HN 0.445 nan 8.280 nan 0.000 0.474 82 R N 0.470 121.091 120.500 0.202 0.000 2.599 82 R HA 0.591 4.931 4.340 0.000 0.000 0.295 82 R C -0.050 176.328 176.300 0.129 0.000 0.963 82 R CA -0.852 55.322 56.100 0.124 0.000 0.883 82 R CB 1.680 32.020 30.300 0.067 0.000 1.171 82 R HN 0.646 nan 8.270 nan 0.000 0.450 83 R N 1.395 121.957 120.500 0.103 0.000 1.981 83 R HA 0.255 4.595 4.340 0.000 0.000 0.207 83 R C -0.501 175.835 176.300 0.061 0.000 1.375 83 R CA 0.058 56.208 56.100 0.083 0.000 1.068 83 R CB -0.382 29.963 30.300 0.075 0.000 0.890 83 R HN 0.606 nan 8.270 nan 0.000 0.481 84 K N 1.484 121.914 120.400 0.050 0.000 6.999 84 K HA -0.237 4.083 4.320 0.000 0.000 0.712 84 K C -0.609 176.019 176.600 0.046 0.000 2.465 84 K CA 0.341 56.653 56.287 0.042 0.000 1.780 84 K CB 0.025 32.546 32.500 0.035 0.000 1.897 84 K HN 0.199 nan 8.250 nan 0.000 0.299 85 K N 2.524 122.953 120.400 0.047 0.000 2.521 85 K HA -0.181 4.139 4.320 0.000 0.000 0.262 85 K C 0.975 177.621 176.600 0.077 0.000 1.011 85 K CA 1.998 58.320 56.287 0.057 0.000 1.000 85 K CB -0.140 32.399 32.500 0.065 0.000 0.817 85 K HN 0.704 nan 8.250 nan 0.000 0.492 86 G N 2.020 110.871 108.800 0.084 0.000 3.690 86 G HA2 0.064 4.024 3.960 0.000 0.000 0.283 86 G HA3 0.064 4.024 3.960 0.000 0.000 0.283 86 G C -0.781 174.232 174.900 0.188 0.000 1.057 86 G CA 0.462 45.631 45.100 0.114 0.000 0.821 86 G HN 1.087 nan 8.290 nan 0.000 0.526 87 H N 0.268 119.335 119.070 -0.005 0.000 2.313 87 H HA -0.219 4.337 4.556 0.000 0.000 0.262 87 H C -0.647 174.664 175.328 -0.029 0.000 0.700 87 H CA 0.730 56.767 56.048 -0.018 0.000 1.098 87 H CB -0.015 29.735 29.762 -0.021 0.000 1.321 87 H HN 0.294 nan 8.280 nan 0.000 0.362 88 R N 3.974 124.222 120.500 -0.420 0.000 2.220 88 R HA 0.070 4.410 4.340 0.000 0.000 0.340 88 R C 0.493 176.418 176.300 -0.625 0.000 1.076 88 R CA -0.459 55.378 56.100 -0.439 0.000 0.920 88 R CB 0.608 30.790 30.300 -0.197 0.000 1.062 88 R HN 0.642 nan 8.270 nan 0.000 0.469 89 Q N 4.049 123.369 119.800 -0.800 0.000 2.364 89 Q HA 0.117 4.457 4.340 0.000 0.000 0.267 89 Q C -2.278 173.390 176.000 -0.554 0.000 0.999 89 Q CA -1.260 54.188 55.803 -0.592 0.000 0.886 89 Q CB 0.832 29.295 28.738 -0.457 0.000 1.243 89 Q HN 0.207 nan 8.270 nan 0.000 0.415 90 P HA 0.085 nan 4.420 nan 0.000 0.276 90 P C -1.578 175.590 177.300 -0.220 0.000 1.253 90 P CA 0.142 63.106 63.100 -0.226 0.000 0.766 90 P CB 0.353 31.991 31.700 -0.102 0.000 0.845 91 Y N 0.953 121.283 120.300 0.050 0.000 2.376 91 Y HA 0.422 4.972 4.550 0.000 0.000 0.340 91 Y C 0.730 176.699 175.900 0.115 0.000 0.965 91 Y CA -0.527 57.614 58.100 0.067 0.000 1.078 91 Y CB 1.405 39.890 38.460 0.041 0.000 1.193 91 Y HN 0.155 nan 8.280 nan 0.000 0.452 92 T N 3.197 117.918 114.554 0.278 0.000 2.824 92 T HA 0.299 4.649 4.350 0.000 0.000 0.280 92 T C -0.709 174.000 174.700 0.015 0.000 0.995 92 T CA -0.903 61.272 62.100 0.125 0.000 1.009 92 T CB 1.059 69.894 68.868 -0.055 0.000 0.955 92 T HN 0.586 nan 8.240 nan 0.000 0.452 93 E N 4.070 124.246 120.200 -0.039 0.000 2.114 93 E HA 0.465 4.815 4.350 0.000 0.000 0.266 93 E C -0.977 175.565 176.600 -0.096 0.000 0.896 93 E CA -0.524 55.839 56.400 -0.061 0.000 0.750 93 E CB 0.581 30.263 29.700 -0.030 0.000 1.121 93 E HN 0.500 nan 8.360 nan 0.000 0.413 94 L N 4.029 125.184 121.223 -0.113 0.000 2.365 94 L HA 0.569 4.909 4.340 0.000 0.000 0.267 94 L C -0.292 176.522 176.870 -0.093 0.000 1.033 94 L CA -1.213 53.560 54.840 -0.112 0.000 0.802 94 L CB 1.460 43.438 42.059 -0.134 0.000 1.267 94 L HN 0.574 nan 8.230 nan 0.000 0.457 95 L N 2.531 123.707 121.223 -0.077 0.000 2.471 95 L HA 0.387 4.727 4.340 0.000 0.000 0.263 95 L C -0.570 176.267 176.870 -0.055 0.000 0.985 95 L CA -0.754 54.050 54.840 -0.060 0.000 0.868 95 L CB 1.133 43.164 42.059 -0.045 0.000 1.203 95 L HN 0.383 nan 8.230 nan 0.000 0.429 96 I N 3.871 124.407 120.570 -0.057 0.000 2.845 96 I HA -0.066 4.104 4.170 0.000 0.000 0.296 96 I C 0.477 176.574 176.117 -0.033 0.000 1.216 96 I CA 0.726 61.997 61.300 -0.047 0.000 1.438 96 I CB 0.332 38.306 38.000 -0.043 0.000 1.342 96 I HN 0.626 nan 8.210 nan 0.000 0.577 97 K N 5.533 125.916 120.400 -0.029 0.000 3.218 97 K HA 0.274 4.594 4.320 0.000 0.000 0.187 97 K C -0.144 176.446 176.600 -0.018 0.000 1.186 97 K CA -0.046 56.228 56.287 -0.021 0.000 0.827 97 K CB 0.907 33.394 32.500 -0.022 0.000 1.083 97 K HN 0.668 nan 8.250 nan 0.000 0.583 98 E N 0.704 120.895 120.200 -0.015 0.000 2.298 98 E HA 0.063 4.413 4.350 0.000 0.000 0.291 98 E C -1.079 175.515 176.600 -0.010 0.000 1.100 98 E CA 0.724 57.117 56.400 -0.012 0.000 2.226 98 E CB 0.057 29.749 29.700 -0.015 0.000 2.211 98 E HN 0.318 nan 8.360 nan 0.000 1.181 99 I N 2.111 122.672 120.570 -0.014 0.000 7.137 99 I HA -0.224 3.946 4.170 0.000 0.000 0.126 99 I C -0.326 175.785 176.117 -0.010 0.000 1.835 99 I CA 0.978 62.269 61.300 -0.015 0.000 2.037 99 I CB -0.792 37.202 38.000 -0.009 0.000 3.601 99 I HN 0.334 nan 8.210 nan 0.000 0.169 100 R N 4.152 124.645 120.500 -0.012 0.000 2.502 100 R HA 0.877 5.217 4.340 0.000 0.000 0.300 100 R C -0.111 176.183 176.300 -0.009 0.000 0.984 100 R CA -0.491 55.604 56.100 -0.008 0.000 0.882 100 R CB 2.167 32.463 30.300 -0.007 0.000 1.180 100 R HN 0.476 nan 8.270 nan 0.000 0.444 101 G N 0.000 108.797 108.800 -0.005 0.000 5.446 101 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 101 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 101 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925