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 3e1b_1_C DATA FIRST_RESID 1 DATA SEQUENCE MFTINAEVRK EQGKGASRRL RAANKFPAII YGGKEAPLAI ELDHDKVMNM DATA SEQUENCE QAKAEFYSEV LTIVVDGKEI KVKAQDVQRH PYKPKLQHID FVRA 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 0.000 176.515 176.300 0.358 0.000 1.140 1 M CA 0.000 55.408 55.300 0.180 0.000 0.988 1 M CB 0.000 32.657 32.600 0.094 0.000 1.302 2 F N 0.606 120.576 119.950 0.033 0.000 2.174 2 F HA -0.233 4.294 4.527 0.000 0.000 0.316 2 F C 0.374 176.183 175.800 0.014 0.000 0.129 2 F CA 1.384 59.403 58.000 0.032 0.000 0.907 2 F CB -1.011 38.022 39.000 0.054 0.000 4.109 2 F HN 0.262 nan 8.300 nan 0.000 0.156 3 T N -0.422 114.274 114.554 0.237 0.000 2.949 3 T HA 0.746 5.096 4.350 0.000 0.000 0.300 3 T C -0.824 173.927 174.700 0.086 0.000 0.988 3 T CA -0.647 61.524 62.100 0.118 0.000 0.993 3 T CB 1.195 70.106 68.868 0.071 0.000 0.984 3 T HN 0.680 nan 8.240 nan 0.000 0.442 4 I N 4.545 125.132 120.570 0.028 0.000 2.502 4 I HA 0.252 4.422 4.170 0.000 0.000 0.276 4 I C 0.242 176.336 176.117 -0.039 0.000 1.057 4 I CA -0.975 60.312 61.300 -0.021 0.000 1.163 4 I CB 0.885 38.824 38.000 -0.102 0.000 1.288 4 I HN 0.746 nan 8.210 nan 0.000 0.479 5 N N 6.030 124.720 118.700 -0.018 0.000 2.438 5 N HA 0.351 5.091 4.740 0.000 0.000 0.267 5 N C -0.596 174.897 175.510 -0.028 0.000 1.222 5 N CA 0.007 53.045 53.050 -0.019 0.000 0.930 5 N CB 1.804 40.287 38.487 -0.006 0.000 1.083 5 N HN 0.574 nan 8.380 nan 0.000 0.476 6 A N 1.473 124.272 122.820 -0.035 0.000 2.524 6 A HA 0.683 5.003 4.320 0.000 0.000 0.289 6 A C -0.949 176.620 177.584 -0.025 0.000 1.248 6 A CA -0.685 51.331 52.037 -0.034 0.000 0.712 6 A CB 1.920 20.884 19.000 -0.060 0.000 1.312 6 A HN 0.645 nan 8.150 nan 0.000 0.441 7 E N -0.513 119.676 120.200 -0.018 0.000 2.408 7 E HA 0.473 4.823 4.350 0.000 0.000 0.275 7 E C -1.371 175.223 176.600 -0.009 0.000 0.935 7 E CA -0.582 55.810 56.400 -0.013 0.000 0.775 7 E CB 2.277 31.974 29.700 -0.006 0.000 1.277 7 E HN 0.432 nan 8.360 nan 0.000 0.455 8 V N 3.024 122.934 119.914 -0.007 0.000 2.540 8 V HA 0.030 4.150 4.120 0.000 0.000 0.297 8 V C 1.144 177.246 176.094 0.014 0.000 1.024 8 V CA 0.309 62.610 62.300 0.001 0.000 1.105 8 V CB 0.171 31.994 31.823 0.001 0.000 0.938 8 V HN 0.543 nan 8.190 nan 0.000 0.482 9 R N 4.606 125.122 120.500 0.026 0.000 2.955 9 R HA -0.117 4.223 4.340 0.000 0.000 0.334 9 R C 1.516 177.835 176.300 0.032 0.000 0.778 9 R CA 0.238 56.361 56.100 0.039 0.000 1.110 9 R CB 0.062 30.394 30.300 0.054 0.000 0.889 9 R HN 0.725 nan 8.270 nan 0.000 0.396 10 K N 3.269 123.687 120.400 0.029 0.000 2.217 10 K HA -0.091 4.230 4.320 0.000 0.000 0.202 10 K C -0.064 176.552 176.600 0.027 0.000 1.051 10 K CA 1.285 57.587 56.287 0.024 0.000 0.952 10 K CB 0.231 32.743 32.500 0.020 0.000 0.736 10 K HN 0.715 nan 8.250 nan 0.000 0.453 11 E N -0.506 119.715 120.200 0.035 0.000 2.314 11 E HA 0.068 4.418 4.350 0.000 0.000 0.272 11 E C -0.343 176.283 176.600 0.042 0.000 0.884 11 E CA -0.257 56.164 56.400 0.035 0.000 0.753 11 E CB 1.480 31.201 29.700 0.034 0.000 1.213 11 E HN 0.185 nan 8.360 nan 0.000 0.432 12 Q N 1.912 121.734 119.800 0.037 0.000 2.089 12 Q HA 0.293 4.633 4.340 0.000 0.000 0.227 12 Q C 0.365 176.384 176.000 0.032 0.000 0.774 12 Q CA -0.319 55.508 55.803 0.039 0.000 0.960 12 Q CB 0.816 29.577 28.738 0.038 0.000 1.179 12 Q HN 0.419 nan 8.270 nan 0.000 0.460 13 G N 1.615 110.432 108.800 0.028 0.000 2.527 13 G HA2 0.076 4.036 3.960 0.000 0.000 0.248 13 G HA3 0.076 4.036 3.960 0.000 0.000 0.248 13 G C 0.218 175.134 174.900 0.028 0.000 1.231 13 G CA -0.158 44.956 45.100 0.024 0.000 0.838 13 G HN 0.232 nan 8.290 nan 0.000 0.570 14 K N 0.956 121.371 120.400 0.025 0.000 2.127 14 K HA -0.179 4.141 4.320 0.000 0.000 0.212 14 K C 2.489 179.110 176.600 0.035 0.000 1.050 14 K CA 2.068 58.372 56.287 0.027 0.000 0.929 14 K CB -0.545 31.968 32.500 0.022 0.000 0.715 14 K HN 0.565 nan 8.250 nan 0.000 0.457 15 G N -0.027 108.793 108.800 0.033 0.000 2.462 15 G HA2 -0.280 3.680 3.960 0.000 0.000 0.220 15 G HA3 -0.280 3.680 3.960 0.000 0.000 0.220 15 G C 1.496 176.424 174.900 0.047 0.000 1.121 15 G CA 0.938 46.060 45.100 0.037 0.000 0.758 15 G HN 0.474 nan 8.290 nan 0.000 0.559 16 A N 0.893 123.743 122.820 0.050 0.000 1.986 16 A HA -0.100 4.220 4.320 0.000 0.000 0.220 16 A C 2.651 180.285 177.584 0.083 0.000 1.171 16 A CA 2.420 54.495 52.037 0.063 0.000 0.640 16 A CB -0.805 18.230 19.000 0.058 0.000 0.811 16 A HN 0.576 nan 8.150 nan 0.000 0.451 17 S N -0.327 115.420 115.700 0.078 0.000 2.353 17 S HA -0.254 4.216 4.470 0.000 0.000 0.222 17 S C 2.246 176.919 174.600 0.121 0.000 1.035 17 S CA 1.637 59.894 58.200 0.094 0.000 1.025 17 S CB -0.352 62.891 63.200 0.071 0.000 0.902 17 S HN 0.574 nan 8.310 nan 0.000 0.440 18 R N 1.000 121.561 120.500 0.101 0.000 2.073 18 R HA 0.055 4.395 4.340 0.000 0.000 0.234 18 R C 2.642 179.003 176.300 0.101 0.000 1.134 18 R CA 1.805 57.966 56.100 0.103 0.000 0.952 18 R CB -1.272 29.070 30.300 0.071 0.000 0.850 18 R HN 0.577 nan 8.270 nan 0.000 0.433 19 R N 0.890 121.438 120.500 0.081 0.000 2.075 19 R HA 0.086 4.426 4.340 0.000 0.000 0.226 19 R C 2.068 178.411 176.300 0.072 0.000 1.114 19 R CA 0.667 56.804 56.100 0.061 0.000 0.972 19 R CB -0.203 30.124 30.300 0.046 0.000 0.869 19 R HN 0.114 nan 8.270 nan 0.000 0.437 20 L N 0.447 121.730 121.223 0.099 0.000 2.633 20 L HA -0.036 4.304 4.340 0.000 0.000 0.235 20 L C 1.769 178.748 176.870 0.182 0.000 1.163 20 L CA 0.828 55.741 54.840 0.123 0.000 0.859 20 L CB -0.179 41.962 42.059 0.136 0.000 0.973 20 L HN 0.214 nan 8.230 nan 0.000 0.451 21 R N -0.905 119.712 120.500 0.196 0.000 2.276 21 R HA 0.226 4.566 4.340 0.000 0.000 0.195 21 R C 2.153 178.521 176.300 0.113 0.000 0.908 21 R CA 0.709 56.974 56.100 0.275 0.000 1.083 21 R CB 0.035 30.571 30.300 0.393 0.000 1.182 21 R HN 0.193 nan 8.270 nan 0.000 0.608 22 A N 1.056 123.910 122.820 0.057 0.000 2.081 22 A HA 0.232 4.552 4.320 0.000 0.000 0.214 22 A C 1.958 179.514 177.584 -0.047 0.000 1.158 22 A CA 0.813 52.845 52.037 -0.008 0.000 0.724 22 A CB -0.017 18.992 19.000 0.015 0.000 0.826 22 A HN 0.260 nan 8.150 nan 0.000 0.463 23 A N 0.156 122.956 122.820 -0.034 0.000 2.239 23 A HA 0.118 4.439 4.320 0.000 0.000 0.209 23 A C 0.635 178.154 177.584 -0.109 0.000 1.171 23 A CA 0.602 52.608 52.037 -0.053 0.000 0.768 23 A CB -1.098 17.892 19.000 -0.017 0.000 0.790 23 A HN 0.706 nan 8.150 nan 0.000 0.478 24 N N -1.445 117.141 118.700 -0.191 0.000 2.725 24 N HA -0.188 4.552 4.740 0.000 0.000 0.251 24 N C -0.319 175.039 175.510 -0.253 0.000 1.031 24 N CA 1.168 53.965 53.050 -0.421 0.000 0.720 24 N CB -0.918 37.291 38.487 -0.463 0.000 0.930 24 N HN 0.506 nan 8.380 nan 0.000 0.543 25 K N -0.143 120.186 120.400 -0.118 0.000 2.296 25 K HA 0.789 5.109 4.320 0.000 0.000 0.243 25 K C -0.444 176.037 176.600 -0.199 0.000 1.082 25 K CA -0.317 55.908 56.287 -0.103 0.000 0.929 25 K CB 0.963 33.456 32.500 -0.012 0.000 1.353 25 K HN 0.120 nan 8.250 nan 0.000 0.536 26 F N 1.064 121.088 119.950 0.124 0.000 2.563 26 F HA 0.397 4.924 4.527 0.000 0.000 0.316 26 F C -2.043 173.800 175.800 0.072 0.000 1.076 26 F CA -2.253 55.799 58.000 0.086 0.000 0.921 26 F CB 2.341 41.352 39.000 0.017 0.000 1.209 26 F HN 0.265 nan 8.300 nan 0.000 0.462 27 P HA 0.270 nan 4.420 nan 0.000 0.280 27 P C -1.136 176.255 177.300 0.152 0.000 1.386 27 P CA 0.163 63.393 63.100 0.215 0.000 0.899 27 P CB 0.816 32.653 31.700 0.230 0.000 1.098 28 A N 4.649 127.505 122.820 0.060 0.000 2.288 28 A HA 0.886 5.206 4.320 0.000 0.000 0.328 28 A C 0.090 177.721 177.584 0.079 0.000 1.123 28 A CA -0.833 51.145 52.037 -0.098 0.000 0.861 28 A CB 0.762 19.792 19.000 0.050 0.000 1.272 28 A HN 0.607 nan 8.150 nan 0.000 0.490 29 I N -2.222 118.423 120.570 0.124 0.000 3.145 29 I HA 0.784 4.955 4.170 0.000 0.000 0.313 29 I C -1.422 174.745 176.117 0.083 0.000 1.122 29 I CA -1.026 60.376 61.300 0.171 0.000 0.987 29 I CB 2.037 40.211 38.000 0.290 0.000 1.236 29 I HN 0.361 nan 8.210 nan 0.000 0.453 30 I N 3.133 123.742 120.570 0.066 0.000 2.582 30 I HA 0.578 4.748 4.170 0.000 0.000 0.292 30 I C -1.184 174.974 176.117 0.068 0.000 1.066 30 I CA -0.547 60.717 61.300 -0.060 0.000 1.053 30 I CB 1.390 39.360 38.000 -0.049 0.000 1.241 30 I HN 0.883 nan 8.210 nan 0.000 0.421 31 Y N 1.651 121.973 120.300 0.036 0.000 2.604 31 Y HA 0.735 5.285 4.550 0.000 0.000 0.331 31 Y C 0.003 175.915 175.900 0.021 0.000 1.158 31 Y CA -0.888 57.228 58.100 0.026 0.000 1.056 31 Y CB 1.296 39.773 38.460 0.028 0.000 1.330 31 Y HN 0.577 nan 8.280 nan 0.000 0.457 32 G N -0.731 108.205 108.800 0.226 0.000 2.310 32 G HA2 0.445 4.405 3.960 0.000 0.000 0.185 32 G HA3 0.445 4.405 3.960 0.000 0.000 0.185 32 G C 0.696 175.672 174.900 0.127 0.000 1.460 32 G CA -0.155 45.033 45.100 0.147 0.000 0.660 32 G HN 1.978 nan 8.290 nan 0.000 1.081 33 G N -0.032 108.830 108.800 0.104 0.000 2.977 33 G HA2 -0.101 3.859 3.960 0.000 0.000 0.211 33 G HA3 -0.101 3.859 3.960 0.000 0.000 0.211 33 G C 0.940 175.865 174.900 0.041 0.000 0.994 33 G CA 0.631 45.767 45.100 0.060 0.000 0.795 33 G HN 0.410 nan 8.290 nan 0.000 0.518 34 K N 0.162 120.588 120.400 0.042 0.000 2.424 34 K HA 0.155 4.475 4.320 0.000 0.000 0.200 34 K C 0.434 177.054 176.600 0.033 0.000 1.279 34 K CA 0.111 56.417 56.287 0.031 0.000 0.918 34 K CB 0.354 32.868 32.500 0.024 0.000 1.287 34 K HN 0.395 nan 8.250 nan 0.000 0.502 35 E N 2.508 122.732 120.200 0.040 0.000 2.465 35 E HA 0.052 4.402 4.350 0.000 0.000 0.260 35 E C -0.450 176.180 176.600 0.051 0.000 0.980 35 E CA 0.092 56.517 56.400 0.041 0.000 0.927 35 E CB 0.410 30.135 29.700 0.041 0.000 0.934 35 E HN 0.134 nan 8.360 nan 0.000 0.459 36 A N 5.395 128.239 122.820 0.039 0.000 2.473 36 A HA 0.203 4.523 4.320 0.000 0.000 0.282 36 A C -1.781 175.835 177.584 0.054 0.000 1.163 36 A CA -1.186 50.874 52.037 0.039 0.000 0.827 36 A CB -0.633 18.383 19.000 0.027 0.000 1.098 36 A HN 0.427 nan 8.150 nan 0.000 0.515 37 P HA -0.032 nan 4.420 nan 0.000 0.212 37 P C -0.270 177.082 177.300 0.087 0.000 1.069 37 P CA 0.630 63.795 63.100 0.107 0.000 1.331 37 P CB -0.280 31.488 31.700 0.113 0.000 1.513 38 L N 1.454 122.718 121.223 0.068 0.000 2.472 38 L HA 0.555 4.895 4.340 0.000 0.000 0.260 38 L C 0.832 177.736 176.870 0.056 0.000 1.209 38 L CA -0.364 54.505 54.840 0.048 0.000 0.817 38 L CB 0.479 42.552 42.059 0.023 0.000 1.106 38 L HN 0.221 nan 8.230 nan 0.000 0.479 39 A N 2.125 124.971 122.820 0.044 0.000 2.587 39 A HA 0.868 5.188 4.320 0.000 0.000 0.293 39 A C -1.035 176.567 177.584 0.030 0.000 1.087 39 A CA -0.493 51.577 52.037 0.056 0.000 0.692 39 A CB 2.033 21.081 19.000 0.081 0.000 1.291 39 A HN 0.681 nan 8.150 nan 0.000 0.407 40 I N -2.737 117.853 120.570 0.032 0.000 3.006 40 I HA 0.745 4.915 4.170 0.000 0.000 0.306 40 I C -1.074 175.066 176.117 0.038 0.000 1.250 40 I CA -0.678 60.626 61.300 0.008 0.000 0.996 40 I CB 2.479 40.448 38.000 -0.052 0.000 1.261 40 I HN 0.565 nan 8.210 nan 0.000 0.442 41 E N 4.417 124.634 120.200 0.027 0.000 2.675 41 E HA 0.426 4.776 4.350 0.000 0.000 0.236 41 E C -1.165 175.455 176.600 0.034 0.000 1.059 41 E CA -0.521 55.909 56.400 0.050 0.000 0.775 41 E CB 1.857 31.581 29.700 0.039 0.000 1.356 41 E HN 0.599 nan 8.360 nan 0.000 0.403 42 L N -1.131 120.132 121.223 0.067 0.000 2.334 42 L HA 0.625 4.966 4.340 0.000 0.000 0.270 42 L C 0.257 177.159 176.870 0.053 0.000 1.018 42 L CA -0.880 53.990 54.840 0.049 0.000 0.811 42 L CB 1.357 43.439 42.059 0.039 0.000 1.271 42 L HN 0.078 nan 8.230 nan 0.000 0.443 43 D N 0.884 121.299 120.400 0.025 0.000 2.376 43 D HA -0.076 4.564 4.640 0.000 0.000 0.278 43 D C 1.075 177.373 176.300 -0.004 0.000 1.384 43 D CA 0.759 54.758 54.000 -0.000 0.000 1.033 43 D CB 0.218 41.023 40.800 0.007 0.000 1.102 43 D HN 0.866 nan 8.370 nan 0.000 0.530 44 H N 3.291 122.174 119.070 -0.312 0.000 2.260 44 H HA -0.224 4.332 4.556 0.000 0.000 0.288 44 H C 1.194 176.415 175.328 -0.177 0.000 1.094 44 H CA 2.415 58.089 56.048 -0.624 0.000 1.197 44 H CB 0.520 29.812 29.762 -0.783 0.000 1.346 44 H HN 0.446 nan 8.280 nan 0.000 0.486 45 D N -0.022 120.435 120.400 0.095 0.000 2.084 45 D HA -0.123 4.517 4.640 0.000 0.000 0.194 45 D C 2.160 178.502 176.300 0.070 0.000 0.990 45 D CA 1.309 55.367 54.000 0.097 0.000 0.826 45 D CB -0.172 40.653 40.800 0.041 0.000 0.971 45 D HN 0.473 nan 8.370 nan 0.000 0.453 46 K N 0.360 120.790 120.400 0.049 0.000 2.097 46 K HA -0.069 4.251 4.320 0.000 0.000 0.206 46 K C 2.073 178.683 176.600 0.015 0.000 1.049 46 K CA 0.478 56.789 56.287 0.041 0.000 0.933 46 K CB 0.006 32.532 32.500 0.043 0.000 0.717 46 K HN -0.003 nan 8.250 nan 0.000 0.442 47 V N 1.108 121.039 119.914 0.029 0.000 2.825 47 V HA -0.062 4.059 4.120 0.000 0.000 0.246 47 V C 2.023 178.081 176.094 -0.060 0.000 1.068 47 V CA 0.725 63.000 62.300 -0.042 0.000 1.088 47 V CB 0.001 31.864 31.823 0.067 0.000 0.733 47 V HN 0.297 nan 8.190 nan 0.000 0.468 48 M N 0.203 119.875 119.600 0.119 0.000 2.267 48 M HA -0.204 4.276 4.480 0.000 0.000 0.263 48 M C 1.747 178.044 176.300 -0.005 0.000 1.063 48 M CA 2.349 57.691 55.300 0.070 0.000 1.090 48 M CB -0.232 32.479 32.600 0.184 0.000 1.392 48 M HN 0.491 nan 8.290 nan 0.000 0.422 49 N N 0.467 119.165 118.700 -0.004 0.000 2.182 49 N HA -0.097 4.643 4.740 0.000 0.000 0.186 49 N C 1.765 177.234 175.510 -0.068 0.000 1.036 49 N CA 1.734 54.774 53.050 -0.016 0.000 0.850 49 N CB -0.296 38.202 38.487 0.018 0.000 1.010 49 N HN 0.513 nan 8.380 nan 0.000 0.432 50 M N 0.513 120.048 119.600 -0.109 0.000 2.632 50 M HA -0.075 4.405 4.480 0.000 0.000 0.256 50 M C 0.964 177.033 176.300 -0.384 0.000 1.080 50 M CA 1.082 56.306 55.300 -0.125 0.000 1.084 50 M CB -0.200 32.408 32.600 0.013 0.000 1.439 50 M HN 0.038 nan 8.290 nan 0.000 0.509 51 Q N 1.293 120.740 119.800 -0.589 0.000 2.439 51 Q HA 0.031 4.372 4.340 0.000 0.000 0.211 51 Q C 1.518 177.440 176.000 -0.130 0.000 0.978 51 Q CA 1.709 57.064 55.803 -0.748 0.000 0.897 51 Q CB -1.140 27.288 28.738 -0.518 0.000 0.956 51 Q HN 0.649 nan 8.270 nan 0.000 0.483 52 A N 0.090 122.893 122.820 -0.029 0.000 2.275 52 A HA 0.139 4.459 4.320 0.000 0.000 0.212 52 A C 0.092 177.754 177.584 0.131 0.000 1.201 52 A CA -0.337 51.750 52.037 0.084 0.000 0.843 52 A CB 0.100 19.124 19.000 0.041 0.000 0.873 52 A HN 0.185 nan 8.150 nan 0.000 0.492 53 K N 0.032 120.526 120.400 0.156 0.000 2.211 53 K HA 0.533 4.853 4.320 0.000 0.000 0.275 53 K C 1.086 177.877 176.600 0.319 0.000 1.024 53 K CA 0.141 56.550 56.287 0.203 0.000 0.887 53 K CB 1.556 34.173 32.500 0.195 0.000 1.084 53 K HN 0.128 nan 8.250 nan 0.000 0.463 54 A N 3.639 126.608 122.820 0.248 0.000 1.917 54 A HA -0.257 4.063 4.320 0.000 0.000 0.219 54 A C 1.842 179.606 177.584 0.299 0.000 1.182 54 A CA 1.694 53.887 52.037 0.261 0.000 0.633 54 A CB -0.381 18.706 19.000 0.145 0.000 0.819 54 A HN 0.939 nan 8.150 nan 0.000 0.448 55 E N -1.487 118.867 120.200 0.257 0.000 2.086 55 E HA -0.272 4.078 4.350 0.000 0.000 0.200 55 E C 1.729 178.587 176.600 0.429 0.000 1.012 55 E CA 1.598 58.166 56.400 0.280 0.000 0.812 55 E CB -0.368 29.434 29.700 0.169 0.000 0.743 55 E HN 0.740 nan 8.360 nan 0.000 0.453 56 F N 0.297 120.445 119.950 0.330 0.000 2.115 56 F HA -0.301 4.226 4.527 0.000 0.000 0.300 56 F C 1.855 177.568 175.800 -0.145 0.000 1.092 56 F CA 1.673 59.719 58.000 0.075 0.000 1.245 56 F CB -0.331 38.630 39.000 -0.065 0.000 0.995 56 F HN 0.046 nan 8.300 nan 0.000 0.481 57 Y N -0.859 119.487 120.300 0.076 0.000 2.395 57 Y HA -0.088 4.462 4.550 0.000 0.000 0.293 57 Y C 2.591 178.461 175.900 -0.050 0.000 1.123 57 Y CA 1.209 59.261 58.100 -0.079 0.000 1.227 57 Y CB -0.325 38.156 38.460 0.035 0.000 1.012 57 Y HN 0.064 nan 8.280 nan 0.000 0.552 58 S N -1.438 114.352 115.700 0.150 0.000 2.541 58 S HA 0.041 4.511 4.470 0.000 0.000 0.219 58 S C 0.342 174.992 174.600 0.083 0.000 1.025 58 S CA 0.005 58.273 58.200 0.114 0.000 0.917 58 S CB 0.086 63.364 63.200 0.130 0.000 0.859 58 S HN 0.106 nan 8.310 nan 0.000 0.584 59 E N 2.135 122.405 120.200 0.117 0.000 2.313 59 E HA 0.225 4.575 4.350 0.000 0.000 0.276 59 E C -0.692 175.965 176.600 0.094 0.000 1.031 59 E CA -0.174 56.291 56.400 0.108 0.000 0.857 59 E CB 1.040 30.827 29.700 0.146 0.000 1.040 59 E HN 0.020 nan 8.360 nan 0.000 0.408 60 V N 5.077 125.029 119.914 0.063 0.000 2.425 60 V HA -0.010 4.110 4.120 0.000 0.000 0.276 60 V C 0.102 176.233 176.094 0.061 0.000 1.017 60 V CA 0.103 62.429 62.300 0.043 0.000 1.062 60 V CB -0.749 31.089 31.823 0.024 0.000 0.997 60 V HN 0.342 nan 8.190 nan 0.000 0.476 61 L N 3.167 124.422 121.223 0.053 0.000 2.333 61 L HA 0.712 5.052 4.340 0.000 0.000 0.263 61 L C 0.120 176.991 176.870 0.003 0.000 1.014 61 L CA -0.578 54.316 54.840 0.090 0.000 0.820 61 L CB 1.322 43.500 42.059 0.198 0.000 1.352 61 L HN 0.241 nan 8.230 nan 0.000 0.421 62 T N 3.083 117.660 114.554 0.038 0.000 2.987 62 T HA 0.457 4.807 4.350 0.000 0.000 0.288 62 T C 0.312 174.980 174.700 -0.053 0.000 0.981 62 T CA 0.354 62.455 62.100 0.003 0.000 1.031 62 T CB -0.902 67.991 68.868 0.043 0.000 0.976 62 T HN 0.400 nan 8.240 nan 0.000 0.612 63 I N 3.821 124.322 120.570 -0.115 0.000 2.282 63 I HA 0.157 4.327 4.170 0.000 0.000 0.290 63 I C 0.306 176.360 176.117 -0.105 0.000 1.090 63 I CA -0.622 60.578 61.300 -0.167 0.000 1.231 63 I CB 0.928 38.751 38.000 -0.296 0.000 1.434 63 I HN 0.260 nan 8.210 nan 0.000 0.487 64 V N 7.950 127.821 119.914 -0.073 0.000 2.149 64 V HA 0.073 4.193 4.120 0.000 0.000 0.245 64 V C 0.484 176.553 176.094 -0.043 0.000 1.349 64 V CA -0.188 62.086 62.300 -0.044 0.000 1.289 64 V CB -0.397 31.411 31.823 -0.024 0.000 1.401 64 V HN 0.572 nan 8.190 nan 0.000 0.501 65 V N -0.370 119.516 119.914 -0.047 0.000 3.155 65 V HA 0.732 4.852 4.120 0.000 0.000 0.313 65 V C 0.733 176.809 176.094 -0.030 0.000 1.162 65 V CA -0.533 61.745 62.300 -0.038 0.000 1.048 65 V CB 1.632 33.427 31.823 -0.046 0.000 1.092 65 V HN 0.449 nan 8.190 nan 0.000 0.447 66 D N 0.134 120.520 120.400 -0.022 0.000 3.041 66 D HA -0.177 4.463 4.640 0.000 0.000 0.214 66 D C 1.368 177.659 176.300 -0.015 0.000 1.153 66 D CA 2.952 56.941 54.000 -0.017 0.000 0.972 66 D CB -1.203 39.586 40.800 -0.019 0.000 1.126 66 D HN 2.420 nan 8.370 nan 0.000 0.400 67 G N -0.885 107.905 108.800 -0.015 0.000 2.199 67 G HA2 -0.348 3.612 3.960 0.000 0.000 0.254 67 G HA3 -0.348 3.612 3.960 0.000 0.000 0.254 67 G C 0.219 175.111 174.900 -0.013 0.000 0.982 67 G CA 1.008 46.100 45.100 -0.012 0.000 0.632 67 G HN 0.860 nan 8.290 nan 0.000 0.529 68 K N 0.116 120.505 120.400 -0.017 0.000 2.352 68 K HA 0.755 5.075 4.320 0.000 0.000 0.240 68 K C -0.244 176.343 176.600 -0.023 0.000 1.017 68 K CA -1.006 55.271 56.287 -0.017 0.000 0.851 68 K CB 1.999 34.490 32.500 -0.016 0.000 1.261 68 K HN 0.113 nan 8.250 nan 0.000 0.451 69 E N 0.945 121.133 120.200 -0.021 0.000 2.398 69 E HA -0.006 4.344 4.350 0.000 0.000 0.263 69 E C 0.104 176.684 176.600 -0.034 0.000 1.046 69 E CA -0.309 56.076 56.400 -0.025 0.000 0.908 69 E CB 0.540 30.230 29.700 -0.017 0.000 0.963 69 E HN 0.574 nan 8.360 nan 0.000 0.431 70 I N 2.432 122.972 120.570 -0.049 0.000 3.565 70 I HA 0.017 4.187 4.170 0.000 0.000 0.287 70 I C 0.732 176.812 176.117 -0.061 0.000 1.193 70 I CA 0.337 61.597 61.300 -0.066 0.000 1.402 70 I CB -0.583 37.352 38.000 -0.108 0.000 1.284 70 I HN 0.765 nan 8.210 nan 0.000 0.454 71 K N 2.365 122.732 120.400 -0.055 0.000 3.353 71 K HA -0.103 4.217 4.320 0.000 0.000 0.272 71 K C -0.932 175.644 176.600 -0.039 0.000 1.071 71 K CA 0.241 56.507 56.287 -0.036 0.000 0.789 71 K CB -0.997 31.490 32.500 -0.021 0.000 1.325 71 K HN 0.278 nan 8.250 nan 0.000 0.464 72 V N -1.497 118.387 119.914 -0.051 0.000 3.078 72 V HA 0.834 4.954 4.120 0.000 0.000 0.311 72 V C -0.493 175.611 176.094 0.016 0.000 1.138 72 V CA -0.771 61.505 62.300 -0.041 0.000 1.007 72 V CB 2.002 33.773 31.823 -0.087 0.000 1.045 72 V HN 0.374 nan 8.190 nan 0.000 0.432 73 K N 1.711 122.137 120.400 0.043 0.000 2.480 73 K HA 0.892 5.212 4.320 0.000 0.000 0.258 73 K C -0.574 175.906 176.600 -0.199 0.000 0.990 73 K CA -0.469 55.825 56.287 0.012 0.000 0.857 73 K CB 2.500 34.962 32.500 -0.064 0.000 1.384 73 K HN 1.284 nan 8.250 nan 0.000 0.446 74 A N 1.863 124.223 122.820 -0.767 0.000 2.797 74 A HA 0.044 4.364 4.320 0.000 0.000 0.296 74 A C 0.927 178.037 177.584 -0.790 0.000 1.580 74 A CA -0.263 50.932 52.037 -1.403 0.000 1.277 74 A CB -0.156 17.234 19.000 -2.683 0.000 1.101 74 A HN 0.874 nan 8.150 nan 0.000 0.562 75 Q N 0.749 120.297 119.800 -0.419 0.000 2.230 75 Q HA -0.061 4.279 4.340 0.000 0.000 0.202 75 Q C -0.057 175.908 176.000 -0.059 0.000 0.963 75 Q CA 1.453 57.164 55.803 -0.153 0.000 0.866 75 Q CB 0.189 28.878 28.738 -0.082 0.000 0.931 75 Q HN 0.888 nan 8.270 nan 0.000 0.452 76 D N -2.153 118.175 120.400 -0.120 0.000 2.615 76 D HA 0.500 5.141 4.640 0.000 0.000 0.267 76 D C -2.111 174.146 176.300 -0.072 0.000 1.236 76 D CA -0.541 53.447 54.000 -0.019 0.000 0.839 76 D CB 2.425 43.243 40.800 0.030 0.000 1.380 76 D HN -0.093 nan 8.370 nan 0.000 0.433 77 V N 0.849 120.768 119.914 0.008 0.000 3.000 77 V HA 0.500 4.620 4.120 0.000 0.000 0.300 77 V C -1.948 174.143 176.094 -0.004 0.000 1.251 77 V CA -0.278 62.016 62.300 -0.010 0.000 0.972 77 V CB 1.983 33.834 31.823 0.047 0.000 1.065 77 V HN 0.588 nan 8.190 nan 0.000 0.431 78 Q N 5.354 125.126 119.800 -0.046 0.000 2.304 78 Q HA 0.633 4.973 4.340 0.000 0.000 0.270 78 Q C -1.122 174.795 176.000 -0.137 0.000 1.035 78 Q CA -0.733 55.027 55.803 -0.072 0.000 0.781 78 Q CB 3.045 31.752 28.738 -0.053 0.000 1.261 78 Q HN 0.699 nan 8.270 nan 0.000 0.444 79 R N 0.519 120.952 120.500 -0.112 0.000 2.828 79 R HA 0.471 4.811 4.340 0.000 0.000 0.264 79 R C -0.767 175.458 176.300 -0.125 0.000 1.022 79 R CA -1.095 54.953 56.100 -0.087 0.000 1.021 79 R CB 1.021 31.315 30.300 -0.010 0.000 1.163 79 R HN 0.551 nan 8.270 nan 0.000 0.494 80 H N 1.654 120.736 119.070 0.019 0.000 2.848 80 H HA 0.026 4.582 4.556 0.000 0.000 0.317 80 H C -1.458 173.923 175.328 0.087 0.000 1.046 80 H CA -0.959 55.129 56.048 0.065 0.000 1.470 80 H CB 0.675 30.491 29.762 0.089 0.000 1.483 80 H HN 0.370 nan 8.280 nan 0.000 0.548 81 P HA -0.237 nan 4.420 nan 0.000 0.217 81 P C 0.487 177.821 177.300 0.056 0.000 1.151 81 P CA 1.559 64.714 63.100 0.092 0.000 0.849 81 P CB 0.113 31.854 31.700 0.068 0.000 0.787 82 Y N -1.493 118.851 120.300 0.072 0.000 2.517 82 Y HA 0.196 4.747 4.550 0.000 0.000 0.281 82 Y C 1.189 177.122 175.900 0.055 0.000 1.125 82 Y CA 0.575 58.707 58.100 0.053 0.000 1.283 82 Y CB 0.154 38.640 38.460 0.043 0.000 1.042 82 Y HN -0.157 nan 8.280 nan 0.000 0.547 83 K N -0.710 119.827 120.400 0.230 0.000 2.501 83 K HA 0.266 4.586 4.320 0.000 0.000 0.252 83 K C -2.468 174.219 176.600 0.145 0.000 0.934 83 K CA -1.957 54.428 56.287 0.162 0.000 0.797 83 K CB 2.052 34.632 32.500 0.132 0.000 1.270 83 K HN -0.344 nan 8.250 nan 0.000 0.431 84 P HA -0.173 nan 4.420 nan 0.000 0.218 84 P C -0.804 176.554 177.300 0.096 0.000 1.146 84 P CA 0.983 64.132 63.100 0.083 0.000 0.813 84 P CB 0.184 31.924 31.700 0.065 0.000 0.778 85 K N 0.579 121.069 120.400 0.150 0.000 2.365 85 K HA -0.083 4.237 4.320 0.000 0.000 0.268 85 K C 0.361 177.101 176.600 0.233 0.000 1.173 85 K CA 0.179 56.598 56.287 0.220 0.000 1.204 85 K CB -0.481 32.127 32.500 0.179 0.000 0.832 85 K HN 0.163 nan 8.250 nan 0.000 0.481 86 L N 2.372 123.561 121.223 -0.057 0.000 2.474 86 L HA -0.043 4.297 4.340 0.000 0.000 0.259 86 L C 1.609 178.269 176.870 -0.351 0.000 1.232 86 L CA 0.167 54.732 54.840 -0.459 0.000 0.821 86 L CB 0.167 41.605 42.059 -1.034 0.000 1.108 86 L HN 0.698 nan 8.230 nan 0.000 0.495 87 Q N -1.349 118.215 119.800 -0.393 0.000 2.527 87 Q HA 0.133 4.473 4.340 0.000 0.000 0.252 87 Q C -0.392 175.557 176.000 -0.087 0.000 0.827 87 Q CA -0.039 55.633 55.803 -0.219 0.000 0.979 87 Q CB 1.002 29.516 28.738 -0.373 0.000 1.248 87 Q HN 0.712 nan 8.270 nan 0.000 0.578 88 H N -1.562 117.355 119.070 -0.255 0.000 2.981 88 H HA 0.542 5.098 4.556 0.000 0.000 0.327 88 H C -1.899 173.326 175.328 -0.172 0.000 1.342 88 H CA -0.724 55.231 56.048 -0.155 0.000 1.123 88 H CB 1.299 31.019 29.762 -0.069 0.000 1.851 88 H HN 0.053 nan 8.280 nan 0.000 0.531 89 I N 2.114 122.267 120.570 -0.696 0.000 2.478 89 I HA 0.180 4.350 4.170 0.000 0.000 0.287 89 I C -0.899 174.888 176.117 -0.550 0.000 1.042 89 I CA -0.530 60.454 61.300 -0.527 0.000 1.067 89 I CB 1.878 39.583 38.000 -0.491 0.000 1.233 89 I HN 0.575 nan 8.210 nan 0.000 0.431 90 D N 6.448 126.679 120.400 -0.282 0.000 2.600 90 D HA 0.109 4.749 4.640 0.000 0.000 0.226 90 D C -0.311 175.798 176.300 -0.318 0.000 1.119 90 D CA 0.283 54.208 54.000 -0.125 0.000 1.051 90 D CB -0.292 40.534 40.800 0.043 0.000 1.106 90 D HN 0.298 nan 8.370 nan 0.000 0.491 91 F N 1.379 121.140 119.950 -0.315 0.000 2.678 91 F HA 0.051 4.578 4.527 0.000 0.000 0.358 91 F C 0.893 176.445 175.800 -0.412 0.000 1.256 91 F CA -0.516 57.275 58.000 -0.348 0.000 1.278 91 F CB 0.174 39.001 39.000 -0.289 0.000 1.681 91 F HN 0.040 nan 8.300 nan 0.000 0.661 92 V N 4.453 124.201 119.914 -0.276 0.000 2.740 92 V HA 0.150 4.270 4.120 0.000 0.000 0.303 92 V C 0.921 176.914 176.094 -0.167 0.000 1.054 92 V CA -0.609 61.478 62.300 -0.355 0.000 1.106 92 V CB 0.418 32.116 31.823 -0.208 0.000 0.957 92 V HN 0.446 nan 8.190 nan 0.000 0.486 93 R N 3.044 123.460 120.500 -0.141 0.000 2.893 93 R HA 0.540 4.880 4.340 0.000 0.000 0.279 93 R C -0.026 176.256 176.300 -0.029 0.000 1.076 93 R CA 0.493 56.557 56.100 -0.061 0.000 1.203 93 R CB 0.412 30.695 30.300 -0.029 0.000 1.137 93 R HN 0.882 nan 8.270 nan 0.000 0.541 94 A N 0.000 122.811 122.820 -0.016 0.000 2.254 94 A HA 0.000 4.320 4.320 0.000 0.000 0.244 94 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 94 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486