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 3pyo_1_R 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 0.000 176.268 176.300 -0.054 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.044 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 F N 2.304 122.262 119.950 0.012 0.000 2.616 2 F HA 0.329 4.856 4.527 0.000 0.000 0.331 2 F C 1.155 176.965 175.800 0.016 0.000 1.309 2 F CA 0.186 58.196 58.000 0.016 0.000 1.068 2 F CB 0.214 39.223 39.000 0.014 0.000 1.464 2 F HN 0.578 nan 8.300 nan 0.000 0.667 3 A N 5.087 127.986 122.820 0.132 0.000 2.260 3 A HA 0.594 4.914 4.320 0.000 0.000 0.314 3 A C -0.058 177.589 177.584 0.106 0.000 1.257 3 A CA -0.749 51.347 52.037 0.099 0.000 0.871 3 A CB 0.289 19.319 19.000 0.051 0.000 1.166 3 A HN 0.385 nan 8.150 nan 0.000 0.522 4 I N 1.782 122.408 120.570 0.094 0.000 2.823 4 I HA 0.459 4.629 4.170 0.000 0.000 0.290 4 I C 0.317 176.449 176.117 0.026 0.000 1.091 4 I CA -0.324 61.017 61.300 0.069 0.000 1.365 4 I CB 1.165 39.191 38.000 0.043 0.000 1.427 4 I HN 0.419 nan 8.210 nan 0.000 0.583 5 V N 5.300 125.206 119.914 -0.014 0.000 2.775 5 V HA 0.305 4.425 4.120 0.000 0.000 0.295 5 V C -0.758 175.245 176.094 -0.153 0.000 1.226 5 V CA -0.887 61.385 62.300 -0.047 0.000 0.934 5 V CB 1.827 33.648 31.823 -0.002 0.000 1.056 5 V HN 0.900 nan 8.190 nan 0.000 0.436 6 K N 3.507 123.826 120.400 -0.135 0.000 2.262 6 K HA 0.753 5.073 4.320 0.000 0.000 0.282 6 K C -0.642 175.874 176.600 -0.140 0.000 1.066 6 K CA -0.137 56.038 56.287 -0.187 0.000 0.901 6 K CB 1.689 34.115 32.500 -0.123 0.000 1.089 6 K HN 0.690 nan 8.250 nan 0.000 0.476 7 T N 1.693 116.138 114.554 -0.182 0.000 3.105 7 T HA 0.469 4.819 4.350 0.000 0.000 0.321 7 T C 0.307 174.992 174.700 -0.025 0.000 1.135 7 T CA 0.341 62.402 62.100 -0.064 0.000 1.053 7 T CB 1.072 69.939 68.868 -0.002 0.000 1.133 7 T HN 1.057 nan 8.240 nan 0.000 0.463 8 G N 2.155 110.962 108.800 0.012 0.000 2.160 8 G HA2 0.121 4.081 3.960 0.000 0.000 0.244 8 G HA3 0.121 4.081 3.960 0.000 0.000 0.244 8 G C 1.357 176.275 174.900 0.029 0.000 1.022 8 G CA 0.965 46.092 45.100 0.044 0.000 0.741 8 G HN 2.265 nan 8.290 nan 0.000 0.508 9 G N -1.025 107.771 108.800 -0.007 0.000 2.267 9 G HA2 -0.197 3.763 3.960 0.000 0.000 0.257 9 G HA3 -0.197 3.763 3.960 0.000 0.000 0.257 9 G C 0.388 175.267 174.900 -0.035 0.000 0.998 9 G CA 1.486 46.579 45.100 -0.011 0.000 0.620 9 G HN 1.850 nan 8.290 nan 0.000 0.529 10 K N 0.234 120.594 120.400 -0.066 0.000 2.328 10 K HA 0.715 5.035 4.320 0.000 0.000 0.246 10 K C -0.339 175.978 176.600 -0.472 0.000 0.955 10 K CA -1.009 55.202 56.287 -0.127 0.000 0.817 10 K CB 1.579 34.119 32.500 0.066 0.000 1.208 10 K HN 0.466 nan 8.250 nan 0.000 0.432 11 Q N 1.123 120.626 119.800 -0.495 0.000 2.375 11 Q HA 0.543 4.883 4.340 0.000 0.000 0.271 11 Q C -1.372 174.305 176.000 -0.538 0.000 1.074 11 Q CA -1.081 54.338 55.803 -0.640 0.000 0.808 11 Q CB 1.478 30.060 28.738 -0.260 0.000 1.327 11 Q HN 0.703 nan 8.270 nan 0.000 0.441 12 Y N -1.510 118.809 120.300 0.033 0.000 2.597 12 Y HA 0.602 5.152 4.550 0.000 0.000 0.340 12 Y C -0.675 175.264 175.900 0.065 0.000 1.097 12 Y CA -1.825 56.302 58.100 0.045 0.000 1.037 12 Y CB 0.788 39.270 38.460 0.037 0.000 1.305 12 Y HN 0.749 nan 8.280 nan 0.000 0.463 13 R N 0.029 120.695 120.500 0.277 0.000 2.774 13 R HA 0.694 5.034 4.340 0.000 0.000 0.269 13 R C -1.531 174.878 176.300 0.182 0.000 1.068 13 R CA -0.580 55.678 56.100 0.262 0.000 1.180 13 R CB 0.382 30.954 30.300 0.453 0.000 1.077 13 R HN 0.506 nan 8.270 nan 0.000 0.513 14 V N 1.527 121.497 119.914 0.093 0.000 2.612 14 V HA 0.280 4.400 4.120 0.000 0.000 0.301 14 V C -0.563 175.468 176.094 -0.105 0.000 1.059 14 V CA -0.949 61.358 62.300 0.013 0.000 0.886 14 V CB 1.688 33.536 31.823 0.042 0.000 1.007 14 V HN 0.814 nan 8.190 nan 0.000 0.426 15 E N 5.155 125.268 120.200 -0.145 0.000 2.314 15 E HA 0.336 4.686 4.350 0.000 0.000 0.262 15 E C -2.407 174.124 176.600 -0.116 0.000 1.093 15 E CA -2.280 53.999 56.400 -0.203 0.000 0.908 15 E CB 0.797 30.379 29.700 -0.197 0.000 1.091 15 E HN 0.360 nan 8.360 nan 0.000 0.425 16 P HA 0.039 nan 4.420 nan 0.000 0.258 16 P C 0.083 177.352 177.300 -0.052 0.000 1.563 16 P CA 0.428 63.488 63.100 -0.067 0.000 1.241 16 P CB -0.640 31.022 31.700 -0.063 0.000 1.811 17 G N 3.693 112.468 108.800 -0.041 0.000 3.379 17 G HA2 0.092 4.052 3.960 0.000 0.000 0.653 17 G HA3 0.092 4.052 3.960 0.000 0.000 0.653 17 G C -0.830 174.048 174.900 -0.037 0.000 0.872 17 G CA -0.240 44.841 45.100 -0.031 0.000 0.754 17 G HN 0.759 nan 8.290 nan 0.000 0.467 18 L N -0.635 120.569 121.223 -0.031 0.000 2.866 18 L HA 0.716 5.056 4.340 0.000 0.000 0.262 18 L C -0.562 176.292 176.870 -0.027 0.000 0.986 18 L CA -1.624 53.196 54.840 -0.033 0.000 0.925 18 L CB 0.756 42.788 42.059 -0.046 0.000 1.484 18 L HN 0.631 nan 8.230 nan 0.000 0.414 19 K N 1.854 122.238 120.400 -0.027 0.000 2.383 19 K HA 0.601 4.921 4.320 0.000 0.000 0.286 19 K C -0.658 175.919 176.600 -0.037 0.000 1.051 19 K CA -0.163 56.110 56.287 -0.024 0.000 0.974 19 K CB 0.996 33.484 32.500 -0.019 0.000 0.968 19 K HN 0.505 nan 8.250 nan 0.000 0.475 20 L N 2.528 123.729 121.223 -0.035 0.000 2.393 20 L HA 0.469 4.809 4.340 0.000 0.000 0.260 20 L C -1.443 175.396 176.870 -0.052 0.000 1.002 20 L CA -0.570 54.231 54.840 -0.066 0.000 0.818 20 L CB 2.061 44.084 42.059 -0.060 0.000 1.369 20 L HN 0.509 nan 8.230 nan 0.000 0.412 21 R N 3.171 123.611 120.500 -0.101 0.000 2.476 21 R HA 0.817 5.157 4.340 0.000 0.000 0.305 21 R C -1.402 174.858 176.300 -0.066 0.000 0.965 21 R CA -0.668 55.406 56.100 -0.044 0.000 0.867 21 R CB 2.040 32.272 30.300 -0.114 0.000 1.176 21 R HN 0.459 nan 8.270 nan 0.000 0.447 22 V N 1.010 120.952 119.914 0.047 0.000 3.158 22 V HA 0.310 4.430 4.120 0.000 0.000 0.311 22 V C -0.056 176.117 176.094 0.133 0.000 1.181 22 V CA -1.093 61.270 62.300 0.105 0.000 1.054 22 V CB 2.251 34.178 31.823 0.174 0.000 1.085 22 V HN 0.633 nan 8.190 nan 0.000 0.446 23 E N 1.490 121.781 120.200 0.151 0.000 2.459 23 E HA 0.019 4.369 4.350 0.000 0.000 0.264 23 E C 0.079 176.732 176.600 0.089 0.000 1.055 23 E CA 0.301 56.776 56.400 0.125 0.000 0.957 23 E CB 0.328 30.097 29.700 0.114 0.000 0.952 23 E HN 0.566 nan 8.360 nan 0.000 0.448 24 K N 2.614 123.067 120.400 0.087 0.000 2.469 24 K HA 0.158 4.478 4.320 0.000 0.000 0.274 24 K C -0.700 175.950 176.600 0.083 0.000 0.983 24 K CA 0.075 56.408 56.287 0.076 0.000 0.974 24 K CB 0.265 32.828 32.500 0.105 0.000 0.913 24 K HN 0.500 nan 8.250 nan 0.000 0.493 25 L N 2.197 123.489 121.223 0.114 0.000 2.359 25 L HA 0.254 4.594 4.340 0.000 0.000 0.256 25 L C -0.726 176.266 176.870 0.203 0.000 1.026 25 L CA -0.872 54.041 54.840 0.120 0.000 0.828 25 L CB 2.305 44.402 42.059 0.065 0.000 1.406 25 L HN 0.730 nan 8.230 nan 0.000 0.413 26 D N 2.239 122.707 120.400 0.115 0.000 3.134 26 D HA 0.304 4.944 4.640 0.000 0.000 0.248 26 D C -0.130 176.216 176.300 0.076 0.000 1.273 26 D CA 0.151 54.198 54.000 0.079 0.000 0.904 26 D CB 0.700 41.524 40.800 0.040 0.000 1.089 26 D HN 0.432 nan 8.370 nan 0.000 0.478 27 A N 0.479 123.383 122.820 0.139 0.000 2.330 27 A HA 0.393 4.713 4.320 0.000 0.000 0.329 27 A C 0.539 178.193 177.584 0.118 0.000 1.135 27 A CA -0.659 51.446 52.037 0.114 0.000 0.817 27 A CB 1.670 20.735 19.000 0.108 0.000 1.269 27 A HN 0.078 nan 8.150 nan 0.000 0.469 28 E N 0.896 121.135 120.200 0.065 0.000 2.447 28 E HA 0.018 4.368 4.350 0.000 0.000 0.259 28 E C -1.449 175.200 176.600 0.081 0.000 1.196 28 E CA -1.014 55.410 56.400 0.040 0.000 0.995 28 E CB -0.001 29.714 29.700 0.025 0.000 0.974 28 E HN 0.414 nan 8.360 nan 0.000 0.465 29 P HA -0.156 nan 4.420 nan 0.000 0.205 29 P C 0.673 178.017 177.300 0.072 0.000 1.181 29 P CA 1.397 64.542 63.100 0.074 0.000 0.933 29 P CB 0.010 31.726 31.700 0.027 0.000 0.775 30 G N -1.860 106.963 108.800 0.039 0.000 4.125 30 G HA2 0.498 4.458 3.960 0.000 0.000 0.301 30 G HA3 0.498 4.458 3.960 0.000 0.000 0.301 30 G C 0.220 175.133 174.900 0.023 0.000 1.273 30 G CA 0.246 45.362 45.100 0.027 0.000 1.095 30 G HN 0.439 nan 8.290 nan 0.000 0.582 31 A N -0.015 122.822 122.820 0.029 0.000 2.621 31 A HA 0.884 5.204 4.320 0.000 0.000 0.267 31 A C 0.295 177.891 177.584 0.020 0.000 1.506 31 A CA -0.232 51.818 52.037 0.023 0.000 0.873 31 A CB 0.717 19.733 19.000 0.026 0.000 1.577 31 A HN 0.216 nan 8.150 nan 0.000 0.536 32 T N -0.057 114.508 114.554 0.018 0.000 2.861 32 T HA 0.578 4.928 4.350 0.000 0.000 0.287 32 T C -0.892 173.818 174.700 0.017 0.000 1.003 32 T CA -0.133 61.976 62.100 0.015 0.000 0.977 32 T CB 1.197 70.072 68.868 0.011 0.000 0.996 32 T HN 1.386 nan 8.240 nan 0.000 0.448 33 V N 0.531 120.455 119.914 0.017 0.000 2.760 33 V HA 0.715 4.835 4.120 0.000 0.000 0.309 33 V C -0.720 175.384 176.094 0.016 0.000 1.077 33 V CA -1.050 61.261 62.300 0.018 0.000 0.910 33 V CB 2.008 33.844 31.823 0.023 0.000 1.008 33 V HN 0.918 nan 8.190 nan 0.000 0.424 34 E N 3.783 123.992 120.200 0.015 0.000 2.175 34 E HA 0.478 4.828 4.350 0.000 0.000 0.278 34 E C -1.335 175.273 176.600 0.014 0.000 0.969 34 E CA -0.908 55.500 56.400 0.013 0.000 0.796 34 E CB 1.647 31.354 29.700 0.011 0.000 1.104 34 E HN 0.708 nan 8.360 nan 0.000 0.395 35 L N 7.823 129.055 121.223 0.014 0.000 2.353 35 L HA 0.223 4.563 4.340 0.000 0.000 0.269 35 L C -1.652 175.222 176.870 0.007 0.000 1.085 35 L CA -1.912 52.935 54.840 0.012 0.000 0.938 35 L CB 0.520 42.588 42.059 0.015 0.000 1.312 35 L HN 0.542 nan 8.230 nan 0.000 0.429 36 P HA -0.140 nan 4.420 nan 0.000 0.218 36 P C 0.749 178.049 177.300 0.001 0.000 1.146 36 P CA 0.818 63.921 63.100 0.004 0.000 0.813 36 P CB -0.127 31.575 31.700 0.003 0.000 0.778 37 V N -0.987 118.925 119.914 -0.003 0.000 2.493 37 V HA 0.272 4.392 4.120 0.000 0.000 0.292 37 V C 0.059 176.149 176.094 -0.007 0.000 1.016 37 V CA -0.041 62.253 62.300 -0.010 0.000 1.097 37 V CB -0.409 31.401 31.823 -0.022 0.000 0.947 37 V HN -0.024 nan 8.190 nan 0.000 0.479 38 L N 5.267 126.487 121.223 -0.005 0.000 2.545 38 L HA 0.637 4.977 4.340 0.000 0.000 0.258 38 L C -1.793 175.079 176.870 0.004 0.000 0.942 38 L CA -0.625 54.217 54.840 0.003 0.000 0.855 38 L CB 2.147 44.211 42.059 0.009 0.000 1.374 38 L HN 0.569 nan 8.230 nan 0.000 0.411 39 L N 5.926 127.156 121.223 0.011 0.000 2.476 39 L HA 0.638 4.978 4.340 0.000 0.000 0.269 39 L C -0.106 176.781 176.870 0.029 0.000 0.965 39 L CA -0.447 54.401 54.840 0.013 0.000 0.845 39 L CB 1.353 43.414 42.059 0.004 0.000 1.259 39 L HN 0.771 nan 8.230 nan 0.000 0.403 40 L N 1.794 123.034 121.223 0.027 0.000 0.644 40 L HA -0.032 4.308 4.340 0.000 0.000 0.356 40 L C 0.381 177.282 176.870 0.051 0.000 1.009 40 L CA 0.690 55.553 54.840 0.038 0.000 1.223 40 L CB -1.133 40.952 42.059 0.044 0.000 0.099 40 L HN 0.870 nan 8.230 nan 0.000 0.100 41 G N -1.829 107.009 108.800 0.064 0.000 2.619 41 G HA2 0.533 4.493 3.960 0.000 0.000 0.305 41 G HA3 0.533 4.493 3.960 0.000 0.000 0.305 41 G C 0.463 175.416 174.900 0.089 0.000 1.330 41 G CA 0.055 45.196 45.100 0.069 0.000 0.789 41 G HN 1.116 nan 8.290 nan 0.000 0.487 42 G N -0.895 107.949 108.800 0.073 0.000 2.432 42 G HA2 0.120 4.080 3.960 0.000 0.000 0.219 42 G HA3 0.120 4.080 3.960 0.000 0.000 0.219 42 G C 0.627 175.566 174.900 0.065 0.000 1.135 42 G CA 1.155 46.302 45.100 0.079 0.000 0.767 42 G HN 0.438 nan 8.290 nan 0.000 0.550 43 E N 0.036 120.264 120.200 0.046 0.000 3.105 43 E HA 0.363 4.713 4.350 0.000 0.000 0.219 43 E C -0.306 176.311 176.600 0.029 0.000 1.064 43 E CA -0.424 55.997 56.400 0.034 0.000 1.342 43 E CB 0.063 29.778 29.700 0.025 0.000 1.295 43 E HN 0.324 nan 8.360 nan 0.000 0.438 44 K N -0.595 119.825 120.400 0.034 0.000 3.585 44 K HA -0.130 4.189 4.320 0.000 0.000 0.275 44 K C -0.555 176.057 176.600 0.021 0.000 1.026 44 K CA 0.650 56.951 56.287 0.024 0.000 0.800 44 K CB -2.171 30.339 32.500 0.016 0.000 1.401 44 K HN 0.169 nan 8.250 nan 0.000 0.453 45 T N 1.161 115.730 114.554 0.025 0.000 4.320 45 T HA 0.188 4.538 4.350 0.000 0.000 0.221 45 T C 0.855 175.565 174.700 0.016 0.000 0.896 45 T CA 0.013 62.125 62.100 0.020 0.000 0.928 45 T CB -0.780 68.103 68.868 0.024 0.000 1.369 45 T HN 0.361 nan 8.240 nan 0.000 0.836 46 V N 0.078 119.998 119.914 0.012 0.000 2.742 46 V HA -0.029 4.091 4.120 0.000 0.000 0.302 46 V C 0.622 176.720 176.094 0.006 0.000 1.133 46 V CA -0.394 61.910 62.300 0.007 0.000 1.284 46 V CB -0.575 31.251 31.823 0.005 0.000 0.850 46 V HN 0.343 nan 8.190 nan 0.000 0.494 47 V N 6.577 126.494 119.914 0.005 0.000 2.223 47 V HA 0.323 4.443 4.120 0.000 0.000 0.249 47 V C 1.758 177.853 176.094 0.001 0.000 1.233 47 V CA 0.606 62.908 62.300 0.003 0.000 1.131 47 V CB -0.509 31.315 31.823 0.002 0.000 1.298 47 V HN 1.196 nan 8.190 nan 0.000 0.498 48 G N 4.733 113.534 108.800 0.001 0.000 2.838 48 G HA2 -0.234 3.726 3.960 0.000 0.000 0.215 48 G HA3 -0.234 3.726 3.960 0.000 0.000 0.215 48 G C 1.010 175.910 174.900 -0.001 0.000 1.327 48 G CA 1.323 46.423 45.100 0.000 0.000 0.802 48 G HN 0.706 nan 8.290 nan 0.000 0.658 49 T N -0.462 114.091 114.554 -0.001 0.000 2.640 49 T HA 0.239 4.589 4.350 0.000 0.000 0.316 49 T C -1.036 173.662 174.700 -0.003 0.000 1.036 49 T CA -0.245 61.854 62.100 -0.002 0.000 1.009 49 T CB 0.434 69.301 68.868 -0.001 0.000 1.017 49 T HN 0.048 nan 8.240 nan 0.000 0.530 50 P HA -0.015 nan 4.420 nan 0.000 0.215 50 P C 0.118 177.414 177.300 -0.006 0.000 1.163 50 P CA 0.705 63.801 63.100 -0.006 0.000 0.894 50 P CB -0.077 31.619 31.700 -0.007 0.000 0.791 51 V N -0.629 119.282 119.914 -0.005 0.000 2.628 51 V HA 0.217 4.337 4.120 0.000 0.000 0.306 51 V C 0.271 176.364 176.094 -0.002 0.000 1.045 51 V CA -1.212 61.085 62.300 -0.005 0.000 0.905 51 V CB 2.288 34.107 31.823 -0.007 0.000 0.997 51 V HN -0.190 nan 8.190 nan 0.000 0.436 52 V N 4.374 124.289 119.914 0.001 0.000 2.814 52 V HA 0.012 4.132 4.120 0.000 0.000 0.307 52 V C 1.136 177.232 176.094 0.003 0.000 1.089 52 V CA 0.779 63.081 62.300 0.003 0.000 1.212 52 V CB 0.820 32.647 31.823 0.006 0.000 0.912 52 V HN 1.051 nan 8.190 nan 0.000 0.497 53 E N 4.263 124.465 120.200 0.003 0.000 2.306 53 E HA 0.118 4.468 4.350 0.000 0.000 0.277 53 E C 1.076 177.678 176.600 0.003 0.000 0.826 53 E CA 0.579 56.981 56.400 0.003 0.000 1.583 53 E CB -0.284 29.418 29.700 0.003 0.000 1.089 53 E HN 0.877 nan 8.360 nan 0.000 0.580 54 G N 0.236 109.038 108.800 0.004 0.000 2.404 54 G HA2 0.377 4.337 3.960 0.000 0.000 0.289 54 G HA3 0.377 4.337 3.960 0.000 0.000 0.289 54 G C -0.718 174.185 174.900 0.005 0.000 1.074 54 G CA 0.503 45.605 45.100 0.004 0.000 1.210 54 G HN 0.430 nan 8.290 nan 0.000 0.434 55 A N 1.786 124.609 122.820 0.005 0.000 2.550 55 A HA 0.847 5.167 4.320 0.000 0.000 0.295 55 A C -0.333 177.255 177.584 0.007 0.000 1.001 55 A CA -0.039 52.002 52.037 0.007 0.000 0.660 55 A CB 0.832 19.837 19.000 0.008 0.000 1.308 55 A HN 2.221 nan 8.150 nan 0.000 0.426 56 S N -0.786 114.919 115.700 0.008 0.000 2.578 56 S HA 0.604 5.074 4.470 0.000 0.000 0.285 56 S C -1.428 173.178 174.600 0.009 0.000 1.126 56 S CA -0.135 58.069 58.200 0.008 0.000 0.878 56 S CB 0.803 64.007 63.200 0.007 0.000 1.091 56 S HN 2.263 nan 8.310 nan 0.000 0.450 57 V N 2.815 122.736 119.914 0.012 0.000 2.398 57 V HA 0.799 4.919 4.120 0.000 0.000 0.286 57 V C -0.706 175.396 176.094 0.014 0.000 1.026 57 V CA -0.331 61.977 62.300 0.013 0.000 0.868 57 V CB 1.244 33.078 31.823 0.019 0.000 0.982 57 V HN 0.957 nan 8.190 nan 0.000 0.443 58 V N 6.010 125.930 119.914 0.011 0.000 2.732 58 V HA 0.987 5.107 4.120 0.000 0.000 0.310 58 V C 0.297 176.398 176.094 0.011 0.000 1.053 58 V CA 0.086 62.393 62.300 0.011 0.000 0.957 58 V CB 1.546 33.374 31.823 0.008 0.000 1.018 58 V HN 1.246 nan 8.190 nan 0.000 0.452 59 A N 2.360 125.188 122.820 0.013 0.000 2.574 59 A HA 0.679 4.999 4.320 0.000 0.000 0.297 59 A C -0.934 176.656 177.584 0.009 0.000 1.062 59 A CA -0.615 51.428 52.037 0.011 0.000 0.686 59 A CB 1.515 20.525 19.000 0.016 0.000 1.285 59 A HN 0.803 nan 8.150 nan 0.000 0.403 60 E N 1.233 121.436 120.200 0.006 0.000 2.130 60 E HA 0.414 4.764 4.350 0.000 0.000 0.284 60 E C -0.051 176.550 176.600 0.001 0.000 1.018 60 E CA -0.603 55.800 56.400 0.005 0.000 0.817 60 E CB 0.823 30.526 29.700 0.004 0.000 1.078 60 E HN 0.805 nan 8.360 nan 0.000 0.396 61 V N 4.546 124.461 119.914 0.002 0.000 2.415 61 V HA -0.061 4.059 4.120 0.000 0.000 0.252 61 V C 1.216 177.304 176.094 -0.009 0.000 1.043 61 V CA -0.078 62.212 62.300 -0.016 0.000 1.149 61 V CB -0.083 31.740 31.823 -0.000 0.000 1.143 61 V HN 0.756 nan 8.190 nan 0.000 0.478 62 L N 4.390 125.603 121.223 -0.017 0.000 2.191 62 L HA 0.400 4.740 4.340 0.000 0.000 0.212 62 L C 1.102 177.971 176.870 -0.002 0.000 1.103 62 L CA 1.875 56.712 54.840 -0.005 0.000 0.769 62 L CB -0.727 41.330 42.059 -0.002 0.000 0.908 62 L HN 1.135 nan 8.230 nan 0.000 0.438 63 G N -3.509 105.276 108.800 -0.025 0.000 2.340 63 G HA2 0.224 4.184 3.960 0.000 0.000 0.300 63 G HA3 0.224 4.184 3.960 0.000 0.000 0.300 63 G C -1.604 173.237 174.900 -0.098 0.000 1.488 63 G CA -0.723 44.380 45.100 0.004 0.000 0.878 63 G HN 0.200 nan 8.290 nan 0.000 0.618 64 H N -0.910 118.088 119.070 -0.121 0.000 2.530 64 H HA 0.840 5.396 4.556 0.000 0.000 0.342 64 H C 0.770 175.905 175.328 -0.321 0.000 1.312 64 H CA 0.491 56.414 56.048 -0.208 0.000 1.376 64 H CB 1.837 31.511 29.762 -0.148 0.000 1.692 64 H HN 1.480 nan 8.280 nan 0.000 0.622 65 G N -0.418 108.175 108.800 -0.345 0.000 2.368 65 G HA2 0.288 4.248 3.960 0.000 0.000 0.301 65 G HA3 0.288 4.248 3.960 0.000 0.000 0.301 65 G C -1.274 173.302 174.900 -0.540 0.000 1.640 65 G CA -1.183 43.666 45.100 -0.419 0.000 0.941 65 G HN 0.719 nan 8.290 nan 0.000 0.695 66 R N 0.064 120.468 120.500 -0.160 0.000 2.580 66 R HA 0.823 5.163 4.340 0.000 0.000 0.267 66 R C 0.722 177.181 176.300 0.265 0.000 1.125 66 R CA -0.017 56.097 56.100 0.023 0.000 1.188 66 R CB 0.724 31.027 30.300 0.005 0.000 1.155 66 R HN 1.022 nan 8.270 nan 0.000 0.586 67 G N -0.359 108.596 108.800 0.259 0.000 3.140 67 G HA2 0.300 4.260 3.960 0.000 0.000 0.271 67 G HA3 0.300 4.260 3.960 0.000 0.000 0.271 67 G C -0.989 173.953 174.900 0.071 0.000 1.370 67 G CA -1.074 44.154 45.100 0.212 0.000 1.014 67 G HN 0.327 nan 8.290 nan 0.000 0.541 68 K N 0.411 120.827 120.400 0.027 0.000 2.569 68 K HA -0.063 4.257 4.320 0.000 0.000 0.280 68 K C 0.188 176.795 176.600 0.013 0.000 0.984 68 K CA 0.447 56.741 56.287 0.012 0.000 1.064 68 K CB 0.634 33.131 32.500 -0.005 0.000 0.866 68 K HN 0.495 nan 8.250 nan 0.000 0.492 69 K N 5.203 125.610 120.400 0.013 0.000 2.206 69 K HA 0.162 4.482 4.320 0.000 0.000 0.268 69 K C 0.088 176.706 176.600 0.029 0.000 1.111 69 K CA -0.262 56.034 56.287 0.014 0.000 0.955 69 K CB -0.021 32.485 32.500 0.010 0.000 1.406 69 K HN 0.404 nan 8.250 nan 0.000 0.427 70 I N 3.811 124.410 120.570 0.049 0.000 2.779 70 I HA 0.044 4.214 4.170 0.000 0.000 0.285 70 I C 0.179 176.338 176.117 0.070 0.000 1.134 70 I CA -0.314 61.022 61.300 0.059 0.000 1.398 70 I CB 0.659 38.706 38.000 0.079 0.000 1.404 70 I HN 0.484 nan 8.210 nan 0.000 0.587 71 L N 6.559 127.812 121.223 0.050 0.000 2.353 71 L HA 0.380 4.720 4.340 0.000 0.000 0.270 71 L C -0.408 176.484 176.870 0.037 0.000 1.003 71 L CA -0.777 54.089 54.840 0.044 0.000 0.862 71 L CB 1.325 43.401 42.059 0.027 0.000 1.221 71 L HN 0.442 nan 8.230 nan 0.000 0.430 72 V N 2.086 122.025 119.914 0.041 0.000 2.546 72 V HA 0.801 4.921 4.120 0.000 0.000 0.284 72 V C 0.048 176.156 176.094 0.024 0.000 1.050 72 V CA -0.061 62.255 62.300 0.027 0.000 0.981 72 V CB 1.319 33.150 31.823 0.014 0.000 0.990 72 V HN 0.821 nan 8.190 nan 0.000 0.474 73 S N 3.172 118.888 115.700 0.027 0.000 2.706 73 S HA 0.539 5.009 4.470 0.000 0.000 0.270 73 S C -0.857 173.778 174.600 0.058 0.000 1.163 73 S CA -1.040 57.177 58.200 0.028 0.000 1.042 73 S CB 0.967 64.181 63.200 0.023 0.000 1.079 73 S HN 0.875 nan 8.310 nan 0.000 0.474 74 K N 1.802 122.235 120.400 0.055 0.000 2.098 74 K HA 0.702 5.022 4.320 0.000 0.000 0.257 74 K C -1.244 175.463 176.600 0.179 0.000 0.999 74 K CA -0.662 55.700 56.287 0.125 0.000 0.924 74 K CB 0.935 33.529 32.500 0.155 0.000 1.028 74 K HN 0.646 nan 8.250 nan 0.000 0.466 75 F N 1.131 121.147 119.950 0.110 0.000 2.639 75 F HA 0.288 4.815 4.527 -0.000 0.000 0.326 75 F C -1.659 174.263 175.800 0.204 0.000 1.150 75 F CA -0.688 57.388 58.000 0.127 0.000 1.057 75 F CB 1.286 40.318 39.000 0.053 0.000 1.300 75 F HN 0.277 nan 8.300 nan 0.000 0.486 76 K N 4.876 125.077 120.400 -0.333 0.000 2.221 76 K HA 0.838 5.158 4.320 0.000 0.000 0.258 76 K C -0.376 175.774 176.600 -0.750 0.000 0.944 76 K CA -0.940 55.136 56.287 -0.353 0.000 0.823 76 K CB 2.096 34.485 32.500 -0.185 0.000 1.113 76 K HN 0.704 nan 8.250 nan 0.000 0.431 77 A N 1.750 124.383 122.820 -0.312 0.000 2.267 77 A HA 0.184 4.504 4.320 0.000 0.000 0.271 77 A C 0.601 178.128 177.584 -0.095 0.000 1.131 77 A CA 0.329 52.296 52.037 -0.116 0.000 0.818 77 A CB -0.005 19.100 19.000 0.175 0.000 1.118 77 A HN 0.933 nan 8.150 nan 0.000 0.501 78 K N -2.933 117.458 120.400 -0.015 0.000 3.290 78 K HA -0.184 4.136 4.320 0.000 0.000 0.309 78 K C -0.808 175.768 176.600 -0.040 0.000 1.207 78 K CA 1.857 58.136 56.287 -0.013 0.000 0.939 78 K CB -2.025 30.473 32.500 -0.004 0.000 1.230 78 K HN 0.679 nan 8.250 nan 0.000 0.428 79 V N 2.832 122.697 119.914 -0.082 0.000 2.568 79 V HA 0.077 4.197 4.120 0.000 0.000 0.276 79 V C -0.851 175.200 176.094 -0.071 0.000 1.002 79 V CA -0.585 61.670 62.300 -0.075 0.000 0.879 79 V CB 1.420 33.184 31.823 -0.097 0.000 1.040 79 V HN 0.387 nan 8.190 nan 0.000 0.457 80 Q N 3.899 123.680 119.800 -0.032 0.000 2.841 80 Q HA 0.056 4.396 4.340 0.000 0.000 0.330 80 Q C -0.733 175.298 176.000 0.051 0.000 1.136 80 Q CA 1.092 56.890 55.803 -0.009 0.000 1.129 80 Q CB -0.729 28.014 28.738 0.009 0.000 0.992 80 Q HN 0.759 nan 8.270 nan 0.000 0.411 81 Y N 1.395 121.590 120.300 -0.174 0.000 2.262 81 Y HA 0.468 5.018 4.550 0.000 0.000 0.317 81 Y C -1.422 174.389 175.900 -0.148 0.000 1.230 81 Y CA -0.694 57.315 58.100 -0.151 0.000 1.166 81 Y CB 1.324 39.684 38.460 -0.168 0.000 1.254 81 Y HN 0.678 nan 8.280 nan 0.000 0.405 82 R N 4.963 125.149 120.500 -0.523 0.000 2.566 82 R HA 0.653 4.993 4.340 0.000 0.000 0.271 82 R C -1.640 174.435 176.300 -0.375 0.000 1.071 82 R CA -1.156 54.748 56.100 -0.326 0.000 0.915 82 R CB 1.917 32.202 30.300 -0.026 0.000 1.228 82 R HN 0.447 nan 8.270 nan 0.000 0.449 83 R N 2.192 122.523 120.500 -0.281 0.000 2.500 83 R HA 0.277 4.617 4.340 0.000 0.000 0.299 83 R C -1.034 175.219 176.300 -0.078 0.000 1.038 83 R CA -0.819 55.165 56.100 -0.193 0.000 0.903 83 R CB 1.994 32.165 30.300 -0.216 0.000 1.177 83 R HN 0.492 nan 8.270 nan 0.000 0.455 84 K N 2.233 122.604 120.400 -0.048 0.000 2.227 84 K HA 0.300 4.620 4.320 0.000 0.000 0.280 84 K C -0.752 175.845 176.600 -0.006 0.000 1.041 84 K CA -0.217 56.060 56.287 -0.016 0.000 0.905 84 K CB 0.947 33.441 32.500 -0.009 0.000 1.068 84 K HN 0.389 nan 8.250 nan 0.000 0.470 85 K N 2.558 122.964 120.400 0.010 0.000 2.581 85 K HA 0.320 4.640 4.320 0.000 0.000 0.249 85 K C -1.013 175.616 176.600 0.049 0.000 0.966 85 K CA -0.709 55.593 56.287 0.026 0.000 0.811 85 K CB 1.732 34.246 32.500 0.023 0.000 1.223 85 K HN 0.816 nan 8.250 nan 0.000 0.438 86 G N 1.907 110.741 108.800 0.057 0.000 2.400 86 G HA2 0.366 4.326 3.960 0.000 0.000 0.301 86 G HA3 0.366 4.326 3.960 0.000 0.000 0.301 86 G C -1.381 173.598 174.900 0.132 0.000 1.154 86 G CA -0.026 45.117 45.100 0.073 0.000 0.852 86 G HN 0.694 nan 8.290 nan 0.000 0.511 87 H N 0.242 119.323 119.070 0.018 0.000 3.042 87 H HA 0.591 5.147 4.556 0.000 0.000 0.345 87 H C -0.704 174.641 175.328 0.028 0.000 1.052 87 H CA -0.928 55.134 56.048 0.023 0.000 1.311 87 H CB 1.115 30.890 29.762 0.023 0.000 1.810 87 H HN 0.607 nan 8.280 nan 0.000 0.505 88 R N 3.089 123.327 120.500 -0.436 0.000 2.476 88 R HA 0.405 4.745 4.340 0.000 0.000 0.305 88 R C -0.928 175.149 176.300 -0.371 0.000 0.965 88 R CA -1.108 54.826 56.100 -0.276 0.000 0.867 88 R CB 1.213 31.452 30.300 -0.102 0.000 1.176 88 R HN 0.434 nan 8.270 nan 0.000 0.447 89 Q N 3.243 122.929 119.800 -0.190 0.000 2.340 89 Q HA 0.388 4.728 4.340 0.000 0.000 0.249 89 Q C -2.174 173.869 176.000 0.071 0.000 0.957 89 Q CA -1.598 54.179 55.803 -0.043 0.000 0.882 89 Q CB 1.031 29.822 28.738 0.090 0.000 1.235 89 Q HN 0.497 nan 8.270 nan 0.000 0.439 90 P HA 0.289 nan 4.420 nan 0.000 0.278 90 P C -1.777 175.642 177.300 0.198 0.000 1.258 90 P CA -0.289 62.866 63.100 0.091 0.000 0.811 90 P CB 0.529 32.255 31.700 0.044 0.000 1.063 91 Y N -2.986 117.321 120.300 0.012 0.000 2.465 91 Y HA 0.533 5.083 4.550 0.000 0.000 0.323 91 Y C -0.839 175.014 175.900 -0.078 0.000 1.191 91 Y CA -1.148 56.941 58.100 -0.018 0.000 1.082 91 Y CB 0.035 38.481 38.460 -0.023 0.000 1.334 91 Y HN 0.391 nan 8.280 nan 0.000 0.449 92 T N -0.341 114.147 114.554 -0.110 0.000 2.909 92 T HA 0.403 4.753 4.350 0.000 0.000 0.289 92 T C -0.354 174.305 174.700 -0.068 0.000 1.005 92 T CA -0.837 61.073 62.100 -0.317 0.000 1.084 92 T CB 1.374 69.992 68.868 -0.416 0.000 0.975 92 T HN 0.739 nan 8.240 nan 0.000 0.509 93 E N 2.098 122.235 120.200 -0.106 0.000 2.026 93 E HA 0.235 4.585 4.350 0.000 0.000 0.253 93 E C -0.492 176.097 176.600 -0.018 0.000 1.056 93 E CA -0.284 56.121 56.400 0.008 0.000 0.927 93 E CB 0.151 29.864 29.700 0.021 0.000 1.172 93 E HN 0.522 nan 8.360 nan 0.000 0.445 94 L N 3.688 124.907 121.223 -0.008 0.000 2.407 94 L HA 0.164 4.504 4.340 0.000 0.000 0.282 94 L C 0.038 176.909 176.870 0.000 0.000 1.110 94 L CA -0.151 54.687 54.840 -0.003 0.000 0.863 94 L CB 0.193 42.263 42.059 0.018 0.000 1.207 94 L HN 0.404 nan 8.230 nan 0.000 0.454 95 L N 5.202 126.424 121.223 -0.002 0.000 2.260 95 L HA 0.348 4.688 4.340 0.000 0.000 0.289 95 L C 0.121 176.990 176.870 -0.001 0.000 1.057 95 L CA -0.673 54.165 54.840 -0.003 0.000 0.811 95 L CB 0.621 42.678 42.059 -0.003 0.000 1.184 95 L HN 0.402 nan 8.230 nan 0.000 0.429 96 I N 5.813 126.381 120.570 -0.003 0.000 2.618 96 I HA 0.067 4.237 4.170 0.000 0.000 0.284 96 I C 0.709 176.822 176.117 -0.006 0.000 1.146 96 I CA 0.329 61.628 61.300 -0.001 0.000 1.425 96 I CB 0.859 38.856 38.000 -0.006 0.000 1.383 96 I HN 0.755 nan 8.210 nan 0.000 0.562 97 K N 3.711 124.110 120.400 -0.002 0.000 2.831 97 K HA 0.189 4.509 4.320 0.000 0.000 0.251 97 K C 0.027 176.624 176.600 -0.005 0.000 1.221 97 K CA -0.027 56.258 56.287 -0.004 0.000 0.976 97 K CB -0.227 32.273 32.500 -0.001 0.000 1.745 97 K HN 0.388 nan 8.250 nan 0.000 0.414 98 E N 2.219 122.418 120.200 -0.001 0.000 2.301 98 E HA 0.139 4.489 4.350 0.000 0.000 0.275 98 E C -0.180 176.420 176.600 -0.001 0.000 1.030 98 E CA -0.091 56.308 56.400 -0.002 0.000 0.852 98 E CB 0.562 30.263 29.700 0.001 0.000 1.060 98 E HN 0.298 nan 8.360 nan 0.000 0.401 99 I N 1.927 122.495 120.570 -0.003 0.000 2.944 99 I HA 0.300 4.470 4.170 0.000 0.000 0.334 99 I C -0.762 175.356 176.117 0.002 0.000 1.420 99 I CA -0.683 60.616 61.300 -0.001 0.000 0.856 99 I CB -0.196 37.798 38.000 -0.009 0.000 2.091 99 I HN 0.375 nan 8.210 nan 0.000 0.571 100 R N 0.738 121.240 120.500 0.003 0.000 2.202 100 R HA 0.717 5.057 4.340 0.000 0.000 0.334 100 R C 0.317 176.621 176.300 0.007 0.000 1.036 100 R CA -0.327 55.776 56.100 0.004 0.000 0.878 100 R CB 0.926 31.228 30.300 0.003 0.000 1.067 100 R HN 0.317 nan 8.270 nan 0.000 0.457 101 G N 0.000 108.805 108.800 0.008 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 45.106 45.100 0.010 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925