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 3huz_1_V 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 0.000 176.403 176.300 0.172 0.000 1.140 1 M CA 0.000 55.367 55.300 0.112 0.000 0.988 1 M CB 0.000 32.651 32.600 0.085 0.000 1.302 2 F N 1.892 121.848 119.950 0.010 0.000 2.257 2 F HA 0.701 5.228 4.527 0.000 0.000 0.233 2 F C 0.919 176.729 175.800 0.017 0.000 1.129 2 F CA 1.382 59.391 58.000 0.014 0.000 1.052 2 F CB -0.165 38.842 39.000 0.012 0.000 1.702 2 F HN 0.845 nan 8.300 nan 0.000 0.646 3 A N 0.272 123.211 122.820 0.199 0.000 2.435 3 A HA -0.115 4.205 4.320 -0.000 0.000 0.686 3 A C -0.773 176.752 177.584 -0.098 0.000 0.138 3 A CA 0.183 52.257 52.037 0.061 0.000 0.026 3 A CB -2.111 16.921 19.000 0.054 0.000 3.973 3 A HN 0.503 nan 8.150 nan 0.000 0.548 4 I N 3.636 124.174 120.570 -0.053 0.000 2.361 4 I HA 0.343 4.513 4.170 -0.000 0.000 0.282 4 I C 0.612 176.720 176.117 -0.014 0.000 1.075 4 I CA -0.606 60.655 61.300 -0.064 0.000 1.205 4 I CB 1.374 39.346 38.000 -0.048 0.000 1.406 4 I HN 0.769 nan 8.210 nan 0.000 0.481 5 V N 7.330 127.229 119.914 -0.025 0.000 2.470 5 V HA 0.150 4.270 4.120 -0.000 0.000 0.276 5 V C 0.368 176.432 176.094 -0.051 0.000 1.040 5 V CA -0.024 62.248 62.300 -0.046 0.000 1.008 5 V CB 1.028 32.798 31.823 -0.088 0.000 0.990 5 V HN 0.692 nan 8.190 nan 0.000 0.477 6 K N 5.262 125.640 120.400 -0.037 0.000 2.290 6 K HA 0.248 4.568 4.320 -0.000 0.000 0.250 6 K C -0.228 176.332 176.600 -0.067 0.000 1.092 6 K CA -0.174 56.103 56.287 -0.015 0.000 1.006 6 K CB 0.555 33.068 32.500 0.021 0.000 1.549 6 K HN 0.825 nan 8.250 nan 0.000 0.436 7 T N 1.748 116.195 114.554 -0.179 0.000 2.910 7 T HA 0.395 4.745 4.350 -0.000 0.000 0.323 7 T C 0.172 174.809 174.700 -0.105 0.000 1.091 7 T CA 0.322 62.324 62.100 -0.165 0.000 0.960 7 T CB 0.138 68.862 68.868 -0.241 0.000 1.024 7 T HN 0.755 nan 8.240 nan 0.000 0.509 8 G N 3.105 111.889 108.800 -0.026 0.000 2.871 8 G HA2 0.205 4.165 3.960 -0.000 0.000 0.262 8 G HA3 0.205 4.165 3.960 -0.000 0.000 0.262 8 G C 1.002 175.937 174.900 0.059 0.000 1.126 8 G CA 0.078 45.189 45.100 0.017 0.000 1.130 8 G HN 1.911 nan 8.290 nan 0.000 0.549 9 G N -0.527 108.302 108.800 0.049 0.000 2.225 9 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.272 9 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.272 9 G C 0.353 175.306 174.900 0.089 0.000 0.996 9 G CA 1.602 46.736 45.100 0.058 0.000 0.710 9 G HN 1.355 nan 8.290 nan 0.000 0.522 10 K N -0.137 120.352 120.400 0.149 0.000 2.535 10 K HA 0.377 4.697 4.320 -0.000 0.000 0.250 10 K C -0.236 176.600 176.600 0.394 0.000 0.948 10 K CA -0.578 55.859 56.287 0.250 0.000 0.796 10 K CB 1.656 34.354 32.500 0.331 0.000 1.216 10 K HN 0.312 nan 8.250 nan 0.000 0.432 11 Q N 2.709 122.666 119.800 0.261 0.000 2.267 11 Q HA 0.332 4.672 4.340 -0.000 0.000 0.255 11 Q C -0.698 175.544 176.000 0.402 0.000 0.923 11 Q CA -0.153 55.810 55.803 0.267 0.000 0.925 11 Q CB 0.891 29.688 28.738 0.100 0.000 1.195 11 Q HN 0.509 nan 8.270 nan 0.000 0.417 12 Y N -0.005 120.256 120.300 -0.064 0.000 2.693 12 Y HA 0.569 5.119 4.550 -0.000 0.000 0.331 12 Y C 0.040 175.854 175.900 -0.143 0.000 1.092 12 Y CA -1.467 56.581 58.100 -0.088 0.000 1.131 12 Y CB 1.982 40.400 38.460 -0.070 0.000 1.318 12 Y HN 0.400 nan 8.280 nan 0.000 0.510 13 R N 1.968 122.478 120.500 0.015 0.000 2.513 13 R HA 0.421 4.761 4.340 -0.000 0.000 0.283 13 R C -1.658 174.587 176.300 -0.091 0.000 1.535 13 R CA -0.319 55.678 56.100 -0.171 0.000 1.315 13 R CB 0.593 30.709 30.300 -0.307 0.000 1.163 13 R HN 0.558 nan 8.270 nan 0.000 0.573 14 V N -0.878 119.002 119.914 -0.056 0.000 3.036 14 V HA 0.593 4.713 4.120 -0.000 0.000 0.308 14 V C 0.112 176.192 176.094 -0.022 0.000 1.070 14 V CA -0.529 61.757 62.300 -0.024 0.000 1.056 14 V CB 1.711 33.522 31.823 -0.020 0.000 1.084 14 V HN 0.624 nan 8.190 nan 0.000 0.471 15 E N 1.499 121.697 120.200 -0.005 0.000 2.445 15 E HA 0.415 4.765 4.350 -0.000 0.000 0.273 15 E C -2.221 174.384 176.600 0.009 0.000 0.961 15 E CA -2.046 54.360 56.400 0.010 0.000 0.807 15 E CB 2.361 32.072 29.700 0.017 0.000 1.362 15 E HN 0.502 nan 8.360 nan 0.000 0.453 16 P HA -0.257 nan 4.420 nan 0.000 0.225 16 P C -0.130 177.173 177.300 0.003 0.000 0.810 16 P CA 1.796 64.902 63.100 0.010 0.000 1.060 16 P CB 0.015 31.722 31.700 0.012 0.000 0.728 17 G N -2.375 106.426 108.800 0.002 0.000 2.782 17 G HA2 0.519 4.479 3.960 -0.000 0.000 0.280 17 G HA3 0.519 4.479 3.960 -0.000 0.000 0.280 17 G C -0.463 174.435 174.900 -0.003 0.000 1.526 17 G CA -0.374 44.724 45.100 -0.002 0.000 1.083 17 G HN 0.267 nan 8.290 nan 0.000 0.552 18 L N 0.700 121.920 121.223 -0.006 0.000 2.078 18 L HA 0.726 5.066 4.340 -0.000 0.000 0.116 18 L C 0.002 176.865 176.870 -0.012 0.000 1.567 18 L CA 0.037 54.873 54.840 -0.008 0.000 1.006 18 L CB -1.303 40.754 42.059 -0.004 0.000 1.933 18 L HN 0.737 nan 8.230 nan 0.000 0.452 19 K N -0.475 119.920 120.400 -0.008 0.000 0.966 19 K HA -0.106 4.214 4.320 -0.000 0.000 0.755 19 K C -0.603 175.988 176.600 -0.015 0.000 2.509 19 K CA 1.605 57.887 56.287 -0.009 0.000 1.659 19 K CB -0.763 31.723 32.500 -0.025 0.000 2.774 19 K HN 0.535 nan 8.250 nan 0.000 0.188 20 L N 0.201 121.419 121.223 -0.009 0.000 2.845 20 L HA 0.682 5.022 4.340 -0.000 0.000 0.223 20 L C -0.329 176.489 176.870 -0.087 0.000 1.981 20 L CA -0.090 54.728 54.840 -0.036 0.000 2.671 20 L CB -0.013 42.062 42.059 0.026 0.000 2.610 20 L HN 0.648 nan 8.230 nan 0.000 0.629 21 R N -0.536 119.910 120.500 -0.090 0.000 2.744 21 R HA 0.670 5.010 4.340 -0.000 0.000 0.279 21 R C -0.682 175.628 176.300 0.018 0.000 0.977 21 R CA -0.389 55.638 56.100 -0.122 0.000 0.906 21 R CB 1.703 31.779 30.300 -0.373 0.000 1.197 21 R HN 0.312 nan 8.270 nan 0.000 0.463 22 V N -1.901 118.034 119.914 0.036 0.000 3.157 22 V HA 0.478 4.598 4.120 -0.000 0.000 0.361 22 V C -0.816 175.315 176.094 0.062 0.000 1.421 22 V CA -0.612 61.715 62.300 0.044 0.000 1.213 22 V CB -0.149 31.578 31.823 -0.161 0.000 1.164 22 V HN 0.656 nan 8.190 nan 0.000 0.559 23 E N 0.223 120.487 120.200 0.105 0.000 7.508 23 E HA -0.087 4.263 4.350 -0.000 0.000 0.230 23 E C -0.367 176.282 176.600 0.082 0.000 0.857 23 E CA 0.132 56.591 56.400 0.098 0.000 1.624 23 E CB -0.441 29.302 29.700 0.072 0.000 0.900 23 E HN 0.537 nan 8.360 nan 0.000 0.262 24 K N 2.428 122.880 120.400 0.086 0.000 2.356 24 K HA -0.116 4.204 4.320 -0.000 0.000 0.252 24 K C 0.444 177.062 176.600 0.030 0.000 1.187 24 K CA 0.688 57.001 56.287 0.043 0.000 1.227 24 K CB -0.161 32.318 32.500 -0.035 0.000 0.758 24 K HN 0.342 nan 8.250 nan 0.000 0.510 25 L N 2.328 123.589 121.223 0.063 0.000 2.357 25 L HA 0.064 4.404 4.340 -0.000 0.000 0.273 25 L C 1.560 178.458 176.870 0.046 0.000 1.080 25 L CA -0.329 54.539 54.840 0.046 0.000 0.803 25 L CB 1.002 43.089 42.059 0.047 0.000 1.174 25 L HN 0.522 nan 8.230 nan 0.000 0.443 26 D N 1.607 122.021 120.400 0.023 0.000 2.311 26 D HA -0.067 4.573 4.640 -0.000 0.000 0.212 26 D C 0.816 177.144 176.300 0.046 0.000 0.972 26 D CA 0.539 54.550 54.000 0.018 0.000 0.887 26 D CB 0.266 41.071 40.800 0.008 0.000 0.915 26 D HN 0.582 nan 8.370 nan 0.000 0.497 27 A N 0.692 123.551 122.820 0.066 0.000 2.565 27 A HA 0.011 4.331 4.320 -0.000 0.000 0.237 27 A C 0.777 178.437 177.584 0.125 0.000 1.053 27 A CA 0.108 52.188 52.037 0.073 0.000 0.755 27 A CB 0.230 19.264 19.000 0.057 0.000 0.980 27 A HN 0.179 nan 8.150 nan 0.000 0.506 28 E N 2.195 122.446 120.200 0.085 0.000 2.605 28 E HA 0.175 4.525 4.350 -0.000 0.000 0.255 28 E C -1.786 174.839 176.600 0.042 0.000 1.369 28 E CA -1.325 55.134 56.400 0.099 0.000 1.017 28 E CB -0.609 29.122 29.700 0.051 0.000 1.086 28 E HN 0.491 nan 8.360 nan 0.000 0.605 29 P HA -0.113 nan 4.420 nan 0.000 0.277 29 P C 0.121 177.370 177.300 -0.084 0.000 1.309 29 P CA 0.387 63.431 63.100 -0.095 0.000 0.908 29 P CB -0.036 31.639 31.700 -0.041 0.000 1.178 30 G N -0.753 107.999 108.800 -0.079 0.000 2.524 30 G HA2 0.094 4.054 3.960 -0.000 0.000 0.275 30 G HA3 0.094 4.054 3.960 -0.000 0.000 0.275 30 G C 0.674 175.554 174.900 -0.033 0.000 0.634 30 G CA 0.589 45.657 45.100 -0.054 0.000 2.066 30 G HN 0.550 nan 8.290 nan 0.000 0.557 31 A N 0.994 123.796 122.820 -0.030 0.000 3.893 31 A HA 0.909 5.229 4.320 -0.000 0.000 0.178 31 A C 0.752 178.328 177.584 -0.014 0.000 1.767 31 A CA 0.460 52.487 52.037 -0.016 0.000 1.675 31 A CB 0.698 19.694 19.000 -0.007 0.000 1.358 31 A HN 0.597 nan 8.150 nan 0.000 0.477 32 T N -1.002 113.546 114.554 -0.010 0.000 3.128 32 T HA 0.516 4.866 4.350 -0.000 0.000 0.363 32 T C -1.670 173.026 174.700 -0.007 0.000 1.610 32 T CA 0.130 62.224 62.100 -0.010 0.000 1.126 32 T CB 1.285 70.148 68.868 -0.008 0.000 1.416 32 T HN 1.543 nan 8.240 nan 0.000 0.480 33 V N 0.011 119.919 119.914 -0.009 0.000 2.737 33 V HA 0.634 4.754 4.120 -0.000 0.000 0.298 33 V C -0.646 175.440 176.094 -0.015 0.000 1.163 33 V CA -0.894 61.401 62.300 -0.009 0.000 0.925 33 V CB 1.894 33.713 31.823 -0.007 0.000 1.037 33 V HN 0.954 nan 8.190 nan 0.000 0.433 34 E N 4.511 124.703 120.200 -0.012 0.000 2.200 34 E HA 0.392 4.742 4.350 -0.000 0.000 0.283 34 E C -0.955 175.634 176.600 -0.019 0.000 1.015 34 E CA -0.836 55.556 56.400 -0.015 0.000 0.819 34 E CB 1.382 31.077 29.700 -0.009 0.000 1.081 34 E HN 0.682 nan 8.360 nan 0.000 0.397 35 L N 8.097 129.303 121.223 -0.027 0.000 2.375 35 L HA 0.172 4.512 4.340 -0.000 0.000 0.276 35 L C -1.560 175.296 176.870 -0.024 0.000 1.162 35 L CA -1.546 53.274 54.840 -0.034 0.000 0.991 35 L CB 0.184 42.209 42.059 -0.057 0.000 1.315 35 L HN 0.456 nan 8.230 nan 0.000 0.431 36 P HA -0.089 nan 4.420 nan 0.000 0.249 36 P C 0.302 177.597 177.300 -0.008 0.000 1.227 36 P CA 0.563 63.657 63.100 -0.009 0.000 0.753 36 P CB -0.161 31.535 31.700 -0.006 0.000 0.966 37 V N -2.296 117.610 119.914 -0.014 0.000 2.435 37 V HA 0.753 4.873 4.120 -0.000 0.000 0.290 37 V C -0.542 175.545 176.094 -0.012 0.000 1.030 37 V CA -1.156 61.137 62.300 -0.011 0.000 0.881 37 V CB 1.810 33.623 31.823 -0.018 0.000 0.983 37 V HN -0.012 nan 8.190 nan 0.000 0.445 38 L N 5.133 126.356 121.223 0.000 0.000 3.546 38 L HA 0.422 4.762 4.340 -0.000 0.000 0.258 38 L C -2.190 174.693 176.870 0.022 0.000 0.984 38 L CA -0.480 54.364 54.840 0.006 0.000 1.078 38 L CB 1.775 43.836 42.059 0.003 0.000 1.801 38 L HN 0.723 nan 8.230 nan 0.000 0.497 39 L N 5.541 126.783 121.223 0.031 0.000 2.386 39 L HA 0.791 5.131 4.340 -0.000 0.000 0.271 39 L C -0.135 176.786 176.870 0.085 0.000 0.993 39 L CA -0.859 54.012 54.840 0.051 0.000 0.819 39 L CB 1.318 43.406 42.059 0.049 0.000 1.294 39 L HN 0.691 nan 8.230 nan 0.000 0.414 40 L N 0.891 122.182 121.223 0.114 0.000 0.628 40 L HA 0.142 4.482 4.340 -0.000 0.000 0.356 40 L C 0.081 177.086 176.870 0.225 0.000 0.958 40 L CA 0.693 55.656 54.840 0.205 0.000 1.223 40 L CB -1.360 40.915 42.059 0.361 0.000 0.084 40 L HN 1.106 nan 8.230 nan 0.000 0.098 41 G N -1.394 107.600 108.800 0.322 0.000 2.404 41 G HA2 0.554 4.514 3.960 -0.000 0.000 0.298 41 G HA3 0.554 4.514 3.960 -0.000 0.000 0.298 41 G C 0.498 175.462 174.900 0.108 0.000 1.577 41 G CA 0.135 45.386 45.100 0.251 0.000 0.847 41 G HN 1.364 nan 8.290 nan 0.000 0.598 42 G N -0.316 108.547 108.800 0.106 0.000 2.516 42 G HA2 0.008 3.968 3.960 -0.000 0.000 0.221 42 G HA3 0.008 3.968 3.960 -0.000 0.000 0.221 42 G C 0.564 175.373 174.900 -0.152 0.000 1.107 42 G CA 1.166 46.198 45.100 -0.114 0.000 0.747 42 G HN 0.515 nan 8.290 nan 0.000 0.567 43 E N 0.632 120.787 120.200 -0.076 0.000 2.598 43 E HA 0.225 4.575 4.350 -0.000 0.000 0.233 43 E C -0.102 176.461 176.600 -0.062 0.000 1.173 43 E CA -0.463 55.899 56.400 -0.064 0.000 1.473 43 E CB -0.230 29.454 29.700 -0.028 0.000 1.398 43 E HN 0.469 nan 8.360 nan 0.000 0.431 44 K N -0.507 119.833 120.400 -0.100 0.000 4.361 44 K HA -0.148 4.172 4.320 -0.000 0.000 0.294 44 K C 0.454 177.040 176.600 -0.023 0.000 0.970 44 K CA 0.642 56.886 56.287 -0.071 0.000 0.913 44 K CB -2.069 30.398 32.500 -0.056 0.000 1.583 44 K HN 0.110 nan 8.250 nan 0.000 0.438 45 T N -0.267 114.289 114.554 0.003 0.000 3.044 45 T HA 0.075 4.425 4.350 -0.000 0.000 0.255 45 T C 1.422 176.144 174.700 0.037 0.000 1.073 45 T CA 0.427 62.546 62.100 0.032 0.000 1.125 45 T CB 0.248 69.154 68.868 0.064 0.000 0.908 45 T HN 0.479 nan 8.240 nan 0.000 0.480 46 V N 1.697 121.638 119.914 0.045 0.000 0.855 46 V HA -0.266 3.854 4.120 -0.000 0.000 0.100 46 V C -0.930 175.191 176.094 0.046 0.000 0.982 46 V CA 1.494 63.821 62.300 0.045 0.000 3.011 46 V CB -0.388 31.450 31.823 0.025 0.000 0.429 46 V HN 0.773 nan 8.190 nan 0.000 0.116 47 V N -2.448 117.488 119.914 0.035 0.000 3.235 47 V HA 0.601 4.721 4.120 -0.000 0.000 0.245 47 V C 0.828 176.936 176.094 0.024 0.000 1.037 47 V CA 0.412 62.731 62.300 0.030 0.000 0.993 47 V CB -0.057 31.787 31.823 0.035 0.000 1.003 47 V HN 2.115 nan 8.190 nan 0.000 0.506 48 G N 4.015 112.826 108.800 0.019 0.000 2.783 48 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.225 48 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.225 48 G C 0.745 175.655 174.900 0.015 0.000 1.191 48 G CA 2.617 47.726 45.100 0.015 0.000 0.774 48 G HN 1.430 nan 8.290 nan 0.000 0.632 49 T N -2.617 111.946 114.554 0.015 0.000 2.780 49 T HA 0.574 4.924 4.350 -0.000 0.000 0.263 49 T C -1.379 173.332 174.700 0.017 0.000 0.993 49 T CA -0.549 61.559 62.100 0.015 0.000 1.010 49 T CB 1.056 69.932 68.868 0.012 0.000 1.642 49 T HN 0.008 nan 8.240 nan 0.000 0.587 50 P HA -0.104 nan 4.420 nan 0.000 0.207 50 P C 0.658 177.971 177.300 0.020 0.000 0.954 50 P CA 0.874 63.985 63.100 0.018 0.000 0.990 50 P CB -0.498 31.211 31.700 0.015 0.000 0.721 51 V N -1.773 118.152 119.914 0.017 0.000 3.561 51 V HA 0.301 4.421 4.120 -0.000 0.000 0.290 51 V C 0.402 176.508 176.094 0.019 0.000 1.052 51 V CA -0.518 61.793 62.300 0.018 0.000 0.973 51 V CB 1.272 33.103 31.823 0.013 0.000 1.243 51 V HN -0.024 nan 8.190 nan 0.000 0.432 52 V N 0.131 120.056 119.914 0.019 0.000 2.340 52 V HA 0.336 4.456 4.120 -0.000 0.000 0.277 52 V C 0.907 177.010 176.094 0.014 0.000 1.017 52 V CA -0.133 62.177 62.300 0.018 0.000 0.820 52 V CB 0.362 32.199 31.823 0.023 0.000 1.028 52 V HN 0.903 nan 8.190 nan 0.000 0.436 53 E N 3.703 123.910 120.200 0.012 0.000 2.335 53 E HA -0.346 4.004 4.350 -0.000 0.000 0.236 53 E C 1.872 178.478 176.600 0.009 0.000 1.103 53 E CA 2.210 58.616 56.400 0.009 0.000 1.010 53 E CB -0.373 29.331 29.700 0.008 0.000 0.859 53 E HN 0.935 nan 8.360 nan 0.000 0.473 54 G N 1.845 110.651 108.800 0.010 0.000 2.586 54 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 54 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 54 G C 0.671 175.577 174.900 0.010 0.000 1.216 54 G CA 1.154 46.260 45.100 0.010 0.000 0.786 54 G HN 0.613 nan 8.290 nan 0.000 0.583 55 A N -0.567 122.261 122.820 0.013 0.000 2.545 55 A HA 0.315 4.635 4.320 -0.000 0.000 0.251 55 A C 0.718 178.307 177.584 0.008 0.000 1.021 55 A CA 1.426 53.471 52.037 0.013 0.000 0.970 55 A CB -0.445 18.564 19.000 0.015 0.000 0.842 55 A HN 1.997 nan 8.150 nan 0.000 0.430 56 S N 0.274 115.978 115.700 0.006 0.000 2.482 56 S HA 0.416 4.886 4.470 -0.000 0.000 0.295 56 S C -0.954 173.646 174.600 -0.001 0.000 1.038 56 S CA -0.047 58.154 58.200 0.001 0.000 0.968 56 S CB 0.410 63.611 63.200 0.002 0.000 1.182 56 S HN 2.153 nan 8.310 nan 0.000 0.441 57 V N 3.779 123.689 119.914 -0.007 0.000 2.409 57 V HA 0.760 4.880 4.120 -0.000 0.000 0.291 57 V C -0.646 175.439 176.094 -0.015 0.000 1.020 57 V CA -0.399 61.895 62.300 -0.010 0.000 0.848 57 V CB 1.470 33.283 31.823 -0.017 0.000 0.990 57 V HN 0.893 nan 8.190 nan 0.000 0.430 58 V N 6.475 126.382 119.914 -0.012 0.000 2.439 58 V HA 0.885 5.005 4.120 -0.000 0.000 0.282 58 V C 0.386 176.470 176.094 -0.017 0.000 1.039 58 V CA 0.235 62.527 62.300 -0.013 0.000 0.913 58 V CB 1.303 33.121 31.823 -0.008 0.000 0.983 58 V HN 1.203 nan 8.190 nan 0.000 0.460 59 A N 3.813 126.621 122.820 -0.020 0.000 2.466 59 A HA 0.563 4.883 4.320 -0.000 0.000 0.284 59 A C -0.588 176.984 177.584 -0.021 0.000 1.049 59 A CA -0.594 51.429 52.037 -0.023 0.000 0.760 59 A CB 1.066 20.046 19.000 -0.034 0.000 1.274 59 A HN 0.835 nan 8.150 nan 0.000 0.412 60 E N 2.087 122.276 120.200 -0.019 0.000 2.338 60 E HA 0.408 4.758 4.350 -0.000 0.000 0.272 60 E C 0.207 176.793 176.600 -0.024 0.000 1.029 60 E CA -0.463 55.925 56.400 -0.019 0.000 0.872 60 E CB 1.066 30.755 29.700 -0.017 0.000 1.015 60 E HN 0.955 nan 8.360 nan 0.000 0.417 61 V N 3.838 123.736 119.914 -0.027 0.000 2.614 61 V HA 0.065 4.185 4.120 -0.000 0.000 0.291 61 V C 0.756 176.817 176.094 -0.056 0.000 1.049 61 V CA -0.447 61.830 62.300 -0.038 0.000 1.038 61 V CB 1.100 32.897 31.823 -0.043 0.000 0.980 61 V HN 0.767 nan 8.190 nan 0.000 0.481 62 L N 4.055 125.247 121.223 -0.052 0.000 2.408 62 L HA 0.558 4.898 4.340 -0.000 0.000 0.215 62 L C 1.132 177.952 176.870 -0.083 0.000 1.081 62 L CA 1.461 56.272 54.840 -0.049 0.000 0.840 62 L CB -0.547 41.500 42.059 -0.020 0.000 1.002 62 L HN 1.132 nan 8.230 nan 0.000 0.468 63 G N -1.652 107.067 108.800 -0.134 0.000 2.336 63 G HA2 0.208 4.168 3.960 -0.000 0.000 0.286 63 G HA3 0.208 4.168 3.960 -0.000 0.000 0.286 63 G C -1.552 173.177 174.900 -0.285 0.000 1.269 63 G CA -0.685 44.261 45.100 -0.257 0.000 0.873 63 G HN 0.076 nan 8.290 nan 0.000 0.494 64 H N -0.496 118.605 119.070 0.051 0.000 2.600 64 H HA 0.731 5.287 4.556 -0.000 0.000 0.357 64 H C 0.175 175.400 175.328 -0.172 0.000 1.106 64 H CA 0.040 56.077 56.048 -0.018 0.000 1.193 64 H CB 1.558 31.289 29.762 -0.051 0.000 1.594 64 H HN 1.005 nan 8.280 nan 0.000 0.526 65 G N 1.026 109.515 108.800 -0.519 0.000 2.605 65 G HA2 0.574 4.534 3.960 -0.000 0.000 0.296 65 G HA3 0.574 4.534 3.960 -0.000 0.000 0.296 65 G C -0.921 173.354 174.900 -1.042 0.000 1.304 65 G CA -0.933 43.592 45.100 -0.957 0.000 0.941 65 G HN 0.397 nan 8.290 nan 0.000 0.475 66 R N 0.466 120.649 120.500 -0.528 0.000 2.310 66 R HA 0.456 4.796 4.340 -0.000 0.000 0.316 66 R C 0.920 177.158 176.300 -0.105 0.000 1.004 66 R CA -0.368 55.566 56.100 -0.277 0.000 0.900 66 R CB 1.477 31.683 30.300 -0.156 0.000 1.152 66 R HN 0.767 nan 8.270 nan 0.000 0.513 67 G N 2.106 110.909 108.800 0.005 0.000 3.076 67 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.248 67 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.248 67 G C -0.212 174.753 174.900 0.108 0.000 1.258 67 G CA -0.212 44.980 45.100 0.152 0.000 0.895 67 G HN 0.331 nan 8.290 nan 0.000 0.618 68 K N -0.210 120.259 120.400 0.115 0.000 2.368 68 K HA 0.153 4.473 4.320 -0.000 0.000 0.282 68 K C 0.634 177.287 176.600 0.088 0.000 1.035 68 K CA -0.095 56.241 56.287 0.082 0.000 0.973 68 K CB 0.631 33.171 32.500 0.066 0.000 0.957 68 K HN 0.403 nan 8.250 nan 0.000 0.474 69 K N 5.393 125.836 120.400 0.072 0.000 2.382 69 K HA 0.072 4.392 4.320 -0.000 0.000 0.286 69 K C -0.609 176.028 176.600 0.061 0.000 1.062 69 K CA 0.048 56.384 56.287 0.082 0.000 1.000 69 K CB -0.102 32.430 32.500 0.055 0.000 0.954 69 K HN 0.551 nan 8.250 nan 0.000 0.470 70 I N 5.306 125.914 120.570 0.062 0.000 2.388 70 I HA 0.168 4.338 4.170 -0.000 0.000 0.281 70 I C -0.129 175.992 176.117 0.007 0.000 1.046 70 I CA -0.868 60.438 61.300 0.010 0.000 1.187 70 I CB 0.757 38.735 38.000 -0.036 0.000 1.351 70 I HN 0.358 nan 8.210 nan 0.000 0.472 71 L N 6.811 128.043 121.223 0.014 0.000 2.694 71 L HA 0.031 4.371 4.340 -0.000 0.000 0.287 71 L C 0.714 177.585 176.870 0.000 0.000 1.249 71 L CA -0.267 54.582 54.840 0.015 0.000 1.177 71 L CB -0.696 41.368 42.059 0.008 0.000 1.435 71 L HN 0.598 nan 8.230 nan 0.000 0.440 72 V N 1.314 121.226 119.914 -0.003 0.000 2.540 72 V HA 0.299 4.419 4.120 -0.000 0.000 0.297 72 V C 0.648 176.744 176.094 0.003 0.000 1.024 72 V CA -0.121 62.173 62.300 -0.011 0.000 1.105 72 V CB 0.952 32.764 31.823 -0.018 0.000 0.938 72 V HN 0.721 nan 8.190 nan 0.000 0.482 73 S N 4.214 119.916 115.700 0.003 0.000 2.647 73 S HA 0.606 5.076 4.470 -0.000 0.000 0.300 73 S C -0.678 173.938 174.600 0.027 0.000 1.129 73 S CA -1.033 57.170 58.200 0.005 0.000 1.029 73 S CB 1.347 64.545 63.200 -0.003 0.000 1.007 73 S HN 0.871 nan 8.310 nan 0.000 0.484 74 K N 1.931 122.341 120.400 0.016 0.000 2.098 74 K HA 0.676 4.996 4.320 -0.000 0.000 0.261 74 K C -1.292 175.354 176.600 0.077 0.000 0.987 74 K CA -0.631 55.690 56.287 0.057 0.000 0.916 74 K CB 1.077 33.614 32.500 0.062 0.000 1.039 74 K HN 0.664 nan 8.250 nan 0.000 0.455 75 F N 0.974 120.913 119.950 -0.019 0.000 2.654 75 F HA 0.326 4.853 4.527 -0.000 0.000 0.314 75 F C -1.749 174.121 175.800 0.116 0.000 1.116 75 F CA -0.695 57.298 58.000 -0.012 0.000 1.017 75 F CB 1.500 40.483 39.000 -0.028 0.000 1.285 75 F HN 0.305 nan 8.300 nan 0.000 0.448 76 K N 4.332 124.351 120.400 -0.636 0.000 2.371 76 K HA 0.849 5.169 4.320 -0.000 0.000 0.251 76 K C -1.008 175.107 176.600 -0.809 0.000 0.934 76 K CA -1.104 54.940 56.287 -0.405 0.000 0.798 76 K CB 2.209 34.677 32.500 -0.054 0.000 1.204 76 K HN 0.706 nan 8.250 nan 0.000 0.427 77 A N 1.736 124.366 122.820 -0.316 0.000 2.293 77 A HA 0.311 4.631 4.320 -0.000 0.000 0.302 77 A C -0.248 177.290 177.584 -0.077 0.000 1.119 77 A CA -0.299 51.663 52.037 -0.126 0.000 0.823 77 A CB 0.094 19.174 19.000 0.133 0.000 1.097 77 A HN 0.864 nan 8.150 nan 0.000 0.491 78 K N -0.823 119.562 120.400 -0.024 0.000 2.960 78 K HA -0.159 4.161 4.320 -0.000 0.000 0.259 78 K C 0.070 176.649 176.600 -0.035 0.000 1.025 78 K CA 0.905 57.185 56.287 -0.011 0.000 0.756 78 K CB -1.519 30.983 32.500 0.004 0.000 1.221 78 K HN 0.680 nan 8.250 nan 0.000 0.483 79 V N 0.433 120.307 119.914 -0.066 0.000 3.355 79 V HA 0.003 4.123 4.120 -0.000 0.000 0.330 79 V C -0.516 175.558 176.094 -0.034 0.000 1.479 79 V CA -0.089 62.177 62.300 -0.057 0.000 1.150 79 V CB 0.404 32.179 31.823 -0.080 0.000 1.044 79 V HN 0.395 nan 8.190 nan 0.000 0.501 80 Q N 1.026 120.803 119.800 -0.039 0.000 2.423 80 Q HA -0.247 4.093 4.340 -0.000 0.000 0.368 80 Q C -0.725 175.302 176.000 0.046 0.000 1.371 80 Q CA 1.363 57.161 55.803 -0.008 0.000 1.106 80 Q CB -1.369 27.377 28.738 0.013 0.000 1.263 80 Q HN 0.851 nan 8.270 nan 0.000 0.325 81 Y N 0.475 120.658 120.300 -0.194 0.000 2.332 81 Y HA 0.516 5.066 4.550 -0.000 0.000 0.325 81 Y C -0.539 175.266 175.900 -0.158 0.000 1.054 81 Y CA -0.751 57.250 58.100 -0.164 0.000 1.119 81 Y CB 1.282 39.633 38.460 -0.181 0.000 1.168 81 Y HN 0.269 nan 8.280 nan 0.000 0.439 82 R N 5.517 125.684 120.500 -0.554 0.000 2.522 82 R HA 0.558 4.898 4.340 -0.000 0.000 0.283 82 R C -1.526 174.543 176.300 -0.386 0.000 1.074 82 R CA -1.162 54.709 56.100 -0.382 0.000 0.925 82 R CB 1.965 32.229 30.300 -0.060 0.000 1.205 82 R HN 0.483 nan 8.270 nan 0.000 0.436 83 R N 1.908 122.210 120.500 -0.328 0.000 2.621 83 R HA 0.383 4.723 4.340 -0.000 0.000 0.292 83 R C -0.858 175.396 176.300 -0.076 0.000 0.969 83 R CA -0.853 55.132 56.100 -0.191 0.000 0.887 83 R CB 2.260 32.443 30.300 -0.196 0.000 1.180 83 R HN 0.493 nan 8.270 nan 0.000 0.450 84 K N 2.320 122.694 120.400 -0.043 0.000 2.507 84 K HA 0.279 4.599 4.320 -0.000 0.000 0.253 84 K C -0.992 175.608 176.600 0.001 0.000 0.969 84 K CA -0.565 55.713 56.287 -0.016 0.000 0.908 84 K CB 0.905 33.397 32.500 -0.013 0.000 1.127 84 K HN 0.167 nan 8.250 nan 0.000 0.437 85 K N 2.171 122.579 120.400 0.015 0.000 2.483 85 K HA 0.374 4.694 4.320 -0.000 0.000 0.256 85 K C -0.516 176.118 176.600 0.056 0.000 0.961 85 K CA -0.439 55.870 56.287 0.036 0.000 0.873 85 K CB 1.665 34.194 32.500 0.050 0.000 1.107 85 K HN 0.654 nan 8.250 nan 0.000 0.432 86 G N 2.300 111.132 108.800 0.052 0.000 2.503 86 G HA2 0.288 4.248 3.960 -0.000 0.000 0.257 86 G HA3 0.288 4.248 3.960 -0.000 0.000 0.257 86 G C -1.188 173.788 174.900 0.126 0.000 1.214 86 G CA -0.051 45.088 45.100 0.066 0.000 0.839 86 G HN 0.784 nan 8.290 nan 0.000 0.559 87 H N 0.233 119.304 119.070 0.002 0.000 3.179 87 H HA 0.451 5.007 4.556 -0.000 0.000 0.331 87 H C -0.640 174.691 175.328 0.005 0.000 1.013 87 H CA -0.810 55.240 56.048 0.003 0.000 1.430 87 H CB 0.953 30.719 29.762 0.007 0.000 1.895 87 H HN 0.469 nan 8.280 nan 0.000 0.468 88 R N 3.858 124.331 120.500 -0.045 0.000 2.437 88 R HA 0.238 4.578 4.340 -0.000 0.000 0.310 88 R C -0.767 175.455 176.300 -0.130 0.000 0.955 88 R CA -1.046 55.064 56.100 0.016 0.000 0.851 88 R CB 2.096 32.376 30.300 -0.033 0.000 1.161 88 R HN 0.534 nan 8.270 nan 0.000 0.446 89 Q N 4.375 124.216 119.800 0.069 0.000 2.274 89 Q HA 0.280 4.620 4.340 -0.000 0.000 0.256 89 Q C -2.205 173.801 176.000 0.010 0.000 0.927 89 Q CA -1.829 54.016 55.803 0.069 0.000 0.939 89 Q CB 1.956 30.851 28.738 0.261 0.000 1.201 89 Q HN 0.350 nan 8.270 nan 0.000 0.426 90 P HA 0.114 nan 4.420 nan 0.000 0.281 90 P C -1.291 176.011 177.300 0.003 0.000 1.252 90 P CA 0.027 63.059 63.100 -0.113 0.000 0.778 90 P CB 0.357 31.988 31.700 -0.116 0.000 0.895 91 Y N -0.141 120.183 120.300 0.040 0.000 2.698 91 Y HA 0.827 5.377 4.550 -0.000 0.000 0.332 91 Y C -0.773 175.202 175.900 0.125 0.000 1.119 91 Y CA -1.550 56.589 58.100 0.065 0.000 1.109 91 Y CB 0.358 38.857 38.460 0.064 0.000 1.308 91 Y HN 0.379 nan 8.280 nan 0.000 0.499 92 T N -0.962 113.905 114.554 0.521 0.000 2.949 92 T HA 0.397 4.747 4.350 -0.000 0.000 0.300 92 T C -1.107 173.712 174.700 0.198 0.000 0.988 92 T CA -0.767 61.565 62.100 0.387 0.000 0.993 92 T CB 1.490 70.514 68.868 0.261 0.000 0.984 92 T HN 0.713 nan 8.240 nan 0.000 0.442 93 E N 3.194 123.485 120.200 0.151 0.000 2.044 93 E HA 0.371 4.721 4.350 -0.000 0.000 0.282 93 E C -0.247 176.350 176.600 -0.006 0.000 1.031 93 E CA -0.420 55.983 56.400 0.006 0.000 0.824 93 E CB 0.683 30.382 29.700 -0.002 0.000 1.076 93 E HN 0.569 nan 8.360 nan 0.000 0.395 94 L N 3.484 124.692 121.223 -0.024 0.000 2.431 94 L HA 0.454 4.794 4.340 -0.000 0.000 0.260 94 L C 0.120 176.972 176.870 -0.029 0.000 1.098 94 L CA -0.685 54.139 54.840 -0.028 0.000 0.800 94 L CB 0.783 42.817 42.059 -0.042 0.000 1.210 94 L HN 0.440 nan 8.230 nan 0.000 0.465 95 L N 2.846 124.054 121.223 -0.026 0.000 2.489 95 L HA 0.314 4.654 4.340 -0.000 0.000 0.257 95 L C -0.407 176.452 176.870 -0.019 0.000 1.215 95 L CA -0.789 54.039 54.840 -0.021 0.000 0.915 95 L CB 0.753 42.802 42.059 -0.017 0.000 1.146 95 L HN 0.417 nan 8.230 nan 0.000 0.494 96 I N 3.458 124.016 120.570 -0.021 0.000 3.310 96 I HA -0.236 3.934 4.170 -0.000 0.000 0.345 96 I C 1.149 177.259 176.117 -0.012 0.000 1.215 96 I CA 0.925 62.214 61.300 -0.018 0.000 1.472 96 I CB -0.032 37.959 38.000 -0.015 0.000 1.305 96 I HN 0.675 nan 8.210 nan 0.000 0.500 97 K N 6.410 126.802 120.400 -0.012 0.000 2.786 97 K HA 0.161 4.481 4.320 -0.000 0.000 0.224 97 K C 0.270 176.868 176.600 -0.004 0.000 1.089 97 K CA 0.440 56.722 56.287 -0.008 0.000 1.162 97 K CB 0.047 32.542 32.500 -0.008 0.000 1.585 97 K HN 0.702 nan 8.250 nan 0.000 0.466 98 E N 2.586 122.784 120.200 -0.003 0.000 2.171 98 E HA 0.196 4.546 4.350 -0.000 0.000 0.271 98 E C 0.601 177.203 176.600 0.003 0.000 0.916 98 E CA -0.404 55.997 56.400 0.001 0.000 0.774 98 E CB 1.210 30.911 29.700 0.002 0.000 1.128 98 E HN 0.174 nan 8.360 nan 0.000 0.403 99 I N 0.809 121.384 120.570 0.009 0.000 3.688 99 I HA 0.017 4.187 4.170 -0.000 0.000 0.307 99 I C 0.606 176.733 176.117 0.016 0.000 1.287 99 I CA -0.363 60.945 61.300 0.014 0.000 1.192 99 I CB -1.495 36.520 38.000 0.025 0.000 1.043 99 I HN 0.565 nan 8.210 nan 0.000 0.442 100 R N 1.239 121.746 120.500 0.011 0.000 3.416 100 R HA 0.308 4.648 4.340 -0.000 0.000 0.188 100 R C 0.397 176.703 176.300 0.012 0.000 1.727 100 R CA 0.308 56.415 56.100 0.010 0.000 1.165 100 R CB -1.282 29.022 30.300 0.007 0.000 1.277 100 R HN 0.384 nan 8.270 nan 0.000 0.679 101 G N 0.000 108.810 108.800 0.017 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 45.111 45.100 0.019 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925