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 3pyv_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 0.000 176.270 176.300 -0.050 0.000 1.140 1 M CA 0.000 55.262 55.300 -0.063 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 F N 1.961 121.918 119.950 0.010 0.000 2.595 2 F HA 0.467 4.994 4.527 0.000 0.000 0.359 2 F C 0.796 176.605 175.800 0.015 0.000 1.147 2 F CA 1.006 59.015 58.000 0.014 0.000 1.341 2 F CB 0.729 39.737 39.000 0.014 0.000 1.104 2 F HN 0.720 nan 8.300 nan 0.000 0.603 3 A N 4.411 127.422 122.820 0.319 0.000 2.530 3 A HA 0.529 4.849 4.320 0.000 0.000 0.297 3 A C -1.506 176.191 177.584 0.188 0.000 1.059 3 A CA -0.699 51.451 52.037 0.188 0.000 0.782 3 A CB 0.678 19.741 19.000 0.105 0.000 1.301 3 A HN 0.403 nan 8.150 nan 0.000 0.394 4 I N 3.435 124.089 120.570 0.140 0.000 2.313 4 I HA 0.256 4.426 4.170 0.000 0.000 0.286 4 I C 0.574 176.759 176.117 0.113 0.000 1.091 4 I CA -0.422 60.955 61.300 0.129 0.000 1.216 4 I CB 0.515 38.560 38.000 0.076 0.000 1.434 4 I HN 0.502 nan 8.210 nan 0.000 0.487 5 V N 6.937 126.931 119.914 0.132 0.000 2.732 5 V HA 0.297 4.417 4.120 0.000 0.000 0.297 5 V C 0.404 176.597 176.094 0.164 0.000 1.060 5 V CA -0.454 61.913 62.300 0.112 0.000 1.038 5 V CB 1.439 33.305 31.823 0.073 0.000 1.003 5 V HN 0.780 nan 8.190 nan 0.000 0.481 6 K N 4.460 124.934 120.400 0.123 0.000 2.356 6 K HA 0.351 4.671 4.320 0.000 0.000 0.243 6 K C -0.462 176.219 176.600 0.136 0.000 1.072 6 K CA -0.220 56.154 56.287 0.145 0.000 1.014 6 K CB 0.601 33.153 32.500 0.087 0.000 1.523 6 K HN 0.880 nan 8.250 nan 0.000 0.455 7 T N 1.684 116.353 114.554 0.191 0.000 2.824 7 T HA 0.433 4.783 4.350 0.000 0.000 0.280 7 T C 0.124 174.932 174.700 0.179 0.000 0.995 7 T CA 0.441 62.610 62.100 0.115 0.000 1.009 7 T CB 0.901 69.763 68.868 -0.011 0.000 0.955 7 T HN 0.776 nan 8.240 nan 0.000 0.452 8 G N 2.855 111.721 108.800 0.111 0.000 2.387 8 G HA2 0.110 4.070 3.960 0.000 0.000 0.270 8 G HA3 0.110 4.070 3.960 0.000 0.000 0.270 8 G C 1.242 176.218 174.900 0.127 0.000 0.957 8 G CA 0.529 45.696 45.100 0.111 0.000 1.352 8 G HN 2.047 nan 8.290 nan 0.000 0.457 9 G N 0.370 109.224 108.800 0.089 0.000 2.451 9 G HA2 -0.328 3.632 3.960 0.000 0.000 0.253 9 G HA3 -0.328 3.632 3.960 0.000 0.000 0.253 9 G C 0.546 175.477 174.900 0.051 0.000 1.033 9 G CA 1.720 46.858 45.100 0.064 0.000 0.633 9 G HN 1.560 nan 8.290 nan 0.000 0.537 10 K N -0.195 120.254 120.400 0.080 0.000 2.443 10 K HA 0.684 5.004 4.320 0.000 0.000 0.251 10 K C -0.608 175.978 176.600 -0.023 0.000 0.972 10 K CA -0.867 55.401 56.287 -0.031 0.000 0.833 10 K CB 1.652 34.074 32.500 -0.130 0.000 1.317 10 K HN 0.317 nan 8.250 nan 0.000 0.441 11 Q N 0.782 120.459 119.800 -0.205 0.000 2.301 11 Q HA 0.494 4.834 4.340 0.000 0.000 0.267 11 Q C -1.330 174.517 176.000 -0.255 0.000 1.035 11 Q CA -0.915 54.859 55.803 -0.049 0.000 0.856 11 Q CB 1.812 30.549 28.738 -0.003 0.000 1.337 11 Q HN 0.493 nan 8.270 nan 0.000 0.450 12 Y N -0.423 119.901 120.300 0.041 0.000 2.470 12 Y HA 0.421 4.971 4.550 0.000 0.000 0.341 12 Y C -0.470 175.479 175.900 0.083 0.000 1.021 12 Y CA -1.606 56.528 58.100 0.055 0.000 1.025 12 Y CB 1.470 39.959 38.460 0.048 0.000 1.266 12 Y HN 0.578 nan 8.280 nan 0.000 0.448 13 R N 0.971 121.629 120.500 0.262 0.000 2.543 13 R HA 0.681 5.021 4.340 0.000 0.000 0.277 13 R C -1.821 174.626 176.300 0.245 0.000 1.074 13 R CA -0.366 55.924 56.100 0.315 0.000 1.076 13 R CB 0.748 31.334 30.300 0.476 0.000 0.993 13 R HN 0.446 nan 8.270 nan 0.000 0.459 14 V N 2.948 122.971 119.914 0.181 0.000 2.851 14 V HA 0.397 4.517 4.120 0.000 0.000 0.307 14 V C -0.732 175.339 176.094 -0.039 0.000 1.129 14 V CA -0.876 61.459 62.300 0.059 0.000 0.932 14 V CB 2.069 33.928 31.823 0.059 0.000 1.024 14 V HN 0.905 nan 8.190 nan 0.000 0.426 15 E N 4.108 124.259 120.200 -0.082 0.000 2.263 15 E HA 0.453 4.803 4.350 0.000 0.000 0.264 15 E C -2.740 173.809 176.600 -0.084 0.000 0.923 15 E CA -2.180 54.139 56.400 -0.135 0.000 0.802 15 E CB 2.165 31.764 29.700 -0.168 0.000 1.228 15 E HN 0.362 nan 8.360 nan 0.000 0.417 16 P HA 0.041 nan 4.420 nan 0.000 0.258 16 P C 0.118 177.386 177.300 -0.053 0.000 1.214 16 P CA 0.517 63.582 63.100 -0.057 0.000 0.872 16 P CB -0.447 31.220 31.700 -0.054 0.000 0.890 17 G N 4.140 112.912 108.800 -0.046 0.000 3.273 17 G HA2 0.100 4.060 3.960 0.000 0.000 0.325 17 G HA3 0.100 4.060 3.960 0.000 0.000 0.325 17 G C -0.810 174.065 174.900 -0.042 0.000 0.960 17 G CA -0.231 44.845 45.100 -0.041 0.000 0.808 17 G HN 0.804 nan 8.290 nan 0.000 0.387 18 L N -0.367 120.832 121.223 -0.039 0.000 2.731 18 L HA 0.835 5.175 4.340 0.000 0.000 0.256 18 L C -0.833 176.018 176.870 -0.030 0.000 0.947 18 L CA -1.565 53.256 54.840 -0.032 0.000 0.914 18 L CB 0.906 42.946 42.059 -0.033 0.000 1.470 18 L HN 0.453 nan 8.230 nan 0.000 0.421 19 K N 3.347 123.735 120.400 -0.020 0.000 2.172 19 K HA 0.856 5.176 4.320 0.000 0.000 0.276 19 K C -0.508 176.085 176.600 -0.012 0.000 1.013 19 K CA -0.299 55.975 56.287 -0.021 0.000 0.913 19 K CB 1.788 34.282 32.500 -0.010 0.000 1.055 19 K HN 0.718 nan 8.250 nan 0.000 0.461 20 L N 0.503 121.707 121.223 -0.031 0.000 2.565 20 L HA 0.555 4.895 4.340 0.000 0.000 0.261 20 L C -1.589 175.249 176.870 -0.054 0.000 0.932 20 L CA -0.894 53.929 54.840 -0.027 0.000 0.878 20 L CB 1.825 43.848 42.059 -0.060 0.000 1.333 20 L HN 0.478 nan 8.230 nan 0.000 0.409 21 R N 2.937 123.450 120.500 0.021 0.000 2.536 21 R HA 0.910 5.250 4.340 0.000 0.000 0.279 21 R C -1.055 175.263 176.300 0.030 0.000 1.001 21 R CA -0.629 55.505 56.100 0.058 0.000 1.027 21 R CB 2.164 32.648 30.300 0.306 0.000 1.096 21 R HN 0.518 nan 8.270 nan 0.000 0.502 22 V N 0.636 120.556 119.914 0.009 0.000 3.242 22 V HA 0.134 4.254 4.120 0.000 0.000 0.298 22 V C -0.885 175.251 176.094 0.070 0.000 1.352 22 V CA -1.084 61.229 62.300 0.022 0.000 1.052 22 V CB 2.327 34.048 31.823 -0.171 0.000 1.101 22 V HN 0.679 nan 8.190 nan 0.000 0.446 23 E N 2.406 122.678 120.200 0.119 0.000 2.900 23 E HA -0.082 4.268 4.350 0.000 0.000 0.259 23 E C 0.217 176.859 176.600 0.070 0.000 0.918 23 E CA 0.682 57.147 56.400 0.108 0.000 0.960 23 E CB 0.115 29.882 29.700 0.111 0.000 0.908 23 E HN 0.546 nan 8.360 nan 0.000 0.511 24 K N 3.269 123.718 120.400 0.082 0.000 2.591 24 K HA -0.059 4.261 4.320 0.000 0.000 0.280 24 K C -0.628 176.018 176.600 0.077 0.000 0.964 24 K CA 0.331 56.669 56.287 0.085 0.000 1.014 24 K CB 0.304 32.867 32.500 0.106 0.000 0.877 24 K HN 0.453 nan 8.250 nan 0.000 0.502 25 L N 2.552 123.836 121.223 0.103 0.000 2.323 25 L HA 0.217 4.557 4.340 0.000 0.000 0.265 25 L C 0.301 177.270 176.870 0.165 0.000 1.012 25 L CA -0.812 54.080 54.840 0.088 0.000 0.820 25 L CB 1.896 43.964 42.059 0.015 0.000 1.334 25 L HN 0.708 nan 8.230 nan 0.000 0.427 26 D N 0.930 121.389 120.400 0.098 0.000 2.336 26 D HA 0.114 4.754 4.640 0.000 0.000 0.229 26 D C 0.568 176.927 176.300 0.099 0.000 1.061 26 D CA 0.166 54.212 54.000 0.077 0.000 0.875 26 D CB 0.259 41.080 40.800 0.035 0.000 0.904 26 D HN 0.503 nan 8.370 nan 0.000 0.525 27 A N 0.660 123.569 122.820 0.147 0.000 2.346 27 A HA 0.121 4.441 4.320 0.000 0.000 0.252 27 A C 0.729 178.407 177.584 0.156 0.000 1.089 27 A CA -0.366 51.729 52.037 0.097 0.000 0.797 27 A CB 0.621 19.636 19.000 0.024 0.000 1.047 27 A HN 0.028 nan 8.150 nan 0.000 0.494 28 E N 0.662 120.912 120.200 0.083 0.000 2.461 28 E HA -0.021 4.329 4.350 0.000 0.000 0.263 28 E C -1.479 175.201 176.600 0.133 0.000 1.143 28 E CA -0.927 55.521 56.400 0.079 0.000 0.994 28 E CB -0.003 29.716 29.700 0.032 0.000 0.973 28 E HN 0.388 nan 8.360 nan 0.000 0.457 29 P HA -0.139 nan 4.420 nan 0.000 0.220 29 P C 0.513 177.832 177.300 0.032 0.000 1.144 29 P CA 1.463 64.627 63.100 0.106 0.000 0.800 29 P CB 0.242 31.973 31.700 0.052 0.000 0.772 30 G N -3.304 105.501 108.800 0.008 0.000 5.284 30 G HA2 0.453 4.413 3.960 0.000 0.000 0.236 30 G HA3 0.453 4.413 3.960 0.000 0.000 0.236 30 G C 0.201 175.086 174.900 -0.025 0.000 0.870 30 G CA 0.407 45.494 45.100 -0.021 0.000 0.724 30 G HN 0.374 nan 8.290 nan 0.000 0.336 31 A N 0.014 122.822 122.820 -0.020 0.000 2.529 31 A HA 0.841 5.161 4.320 0.000 0.000 0.269 31 A C 0.241 177.807 177.584 -0.031 0.000 1.509 31 A CA -0.091 51.935 52.037 -0.019 0.000 0.857 31 A CB 0.472 19.468 19.000 -0.007 0.000 1.531 31 A HN 0.261 nan 8.150 nan 0.000 0.541 32 T N 0.964 115.503 114.554 -0.025 0.000 2.934 32 T HA 0.501 4.851 4.350 0.000 0.000 0.328 32 T C -0.470 174.214 174.700 -0.026 0.000 1.068 32 T CA -0.312 61.770 62.100 -0.030 0.000 1.018 32 T CB 0.392 69.246 68.868 -0.024 0.000 1.009 32 T HN 0.893 nan 8.240 nan 0.000 0.471 33 V N 1.286 121.179 119.914 -0.034 0.000 2.509 33 V HA 0.574 4.694 4.120 0.000 0.000 0.284 33 V C 0.251 176.329 176.094 -0.028 0.000 1.047 33 V CA -0.898 61.385 62.300 -0.028 0.000 0.952 33 V CB 1.406 33.209 31.823 -0.034 0.000 0.988 33 V HN 0.858 nan 8.190 nan 0.000 0.469 34 E N 4.072 124.261 120.200 -0.019 0.000 2.174 34 E HA 0.313 4.663 4.350 0.000 0.000 0.282 34 E C -0.892 175.701 176.600 -0.012 0.000 0.992 34 E CA -0.915 55.476 56.400 -0.015 0.000 0.803 34 E CB 1.420 31.114 29.700 -0.009 0.000 1.090 34 E HN 0.690 nan 8.360 nan 0.000 0.396 35 L N 8.154 129.369 121.223 -0.013 0.000 2.415 35 L HA 0.118 4.458 4.340 0.000 0.000 0.269 35 L C -1.498 175.375 176.870 0.006 0.000 1.244 35 L CA -1.271 53.565 54.840 -0.006 0.000 1.113 35 L CB -0.197 41.856 42.059 -0.010 0.000 1.352 35 L HN 0.537 nan 8.230 nan 0.000 0.433 36 P HA -0.111 nan 4.420 nan 0.000 0.223 36 P C 0.621 177.930 177.300 0.016 0.000 1.144 36 P CA 0.601 63.707 63.100 0.010 0.000 0.783 36 P CB -0.027 31.678 31.700 0.009 0.000 0.771 37 V N -0.832 119.094 119.914 0.021 0.000 2.446 37 V HA 0.336 4.456 4.120 0.000 0.000 0.276 37 V C 0.124 176.239 176.094 0.035 0.000 1.030 37 V CA -0.199 62.119 62.300 0.030 0.000 1.033 37 V CB -0.248 31.598 31.823 0.038 0.000 0.993 37 V HN -0.064 nan 8.190 nan 0.000 0.477 38 L N 5.442 126.686 121.223 0.035 0.000 2.466 38 L HA 0.720 5.060 4.340 0.000 0.000 0.258 38 L C -1.610 175.283 176.870 0.039 0.000 0.973 38 L CA -0.618 54.246 54.840 0.041 0.000 0.826 38 L CB 2.280 44.360 42.059 0.035 0.000 1.372 38 L HN 0.491 nan 8.230 nan 0.000 0.409 39 L N 4.721 125.971 121.223 0.045 0.000 2.445 39 L HA 0.658 4.998 4.340 0.000 0.000 0.262 39 L C -0.138 176.757 176.870 0.041 0.000 0.974 39 L CA -0.670 54.191 54.840 0.036 0.000 0.822 39 L CB 1.586 43.663 42.059 0.030 0.000 1.339 39 L HN 0.662 nan 8.230 nan 0.000 0.409 40 L N 0.879 122.120 121.223 0.031 0.000 0.598 40 L HA -0.007 4.333 4.340 0.000 0.000 0.356 40 L C 0.263 177.169 176.870 0.060 0.000 1.008 40 L CA 0.752 55.613 54.840 0.034 0.000 1.223 40 L CB -1.122 40.948 42.059 0.019 0.000 0.045 40 L HN 0.926 nan 8.230 nan 0.000 0.093 41 G N -1.538 107.305 108.800 0.071 0.000 2.623 41 G HA2 0.528 4.488 3.960 0.000 0.000 0.290 41 G HA3 0.528 4.488 3.960 0.000 0.000 0.290 41 G C 0.482 175.458 174.900 0.126 0.000 1.437 41 G CA -0.050 45.106 45.100 0.094 0.000 0.798 41 G HN 1.122 nan 8.290 nan 0.000 0.488 42 G N -1.186 107.693 108.800 0.131 0.000 2.535 42 G HA2 0.206 4.166 3.960 0.000 0.000 0.218 42 G HA3 0.206 4.166 3.960 0.000 0.000 0.218 42 G C 0.391 175.349 174.900 0.098 0.000 1.122 42 G CA 0.965 46.151 45.100 0.144 0.000 0.769 42 G HN 0.461 nan 8.290 nan 0.000 0.549 43 E N -0.363 119.877 120.200 0.067 0.000 3.626 43 E HA 0.381 4.731 4.350 0.000 0.000 0.245 43 E C -0.456 176.165 176.600 0.034 0.000 1.236 43 E CA -0.611 55.816 56.400 0.045 0.000 1.072 43 E CB 0.570 30.290 29.700 0.034 0.000 1.309 43 E HN 0.039 nan 8.360 nan 0.000 0.400 44 K N -0.305 120.114 120.400 0.032 0.000 3.730 44 K HA -0.219 4.101 4.320 0.000 0.000 0.276 44 K C 0.892 177.504 176.600 0.020 0.000 0.904 44 K CA 0.902 57.201 56.287 0.019 0.000 0.741 44 K CB -2.059 30.448 32.500 0.011 0.000 1.542 44 K HN 0.396 nan 8.250 nan 0.000 0.446 45 T N -0.392 114.178 114.554 0.027 0.000 2.699 45 T HA -0.106 4.244 4.350 0.000 0.000 0.268 45 T C 0.744 175.454 174.700 0.017 0.000 1.036 45 T CA 1.122 63.237 62.100 0.025 0.000 1.147 45 T CB -0.526 68.361 68.868 0.032 0.000 0.862 45 T HN 1.151 nan 8.240 nan 0.000 0.446 46 V N -0.741 119.181 119.914 0.013 0.000 3.625 46 V HA -0.149 3.971 4.120 0.000 0.000 0.501 46 V C -0.277 175.822 176.094 0.007 0.000 0.682 46 V CA -0.469 61.835 62.300 0.006 0.000 2.035 46 V CB -1.969 29.856 31.823 0.004 0.000 2.457 46 V HN 0.156 nan 8.190 nan 0.000 0.508 47 V N 5.758 125.675 119.914 0.006 0.000 2.224 47 V HA 0.500 4.620 4.120 0.000 0.000 0.289 47 V C 2.266 178.363 176.094 0.005 0.000 1.518 47 V CA 0.474 62.779 62.300 0.008 0.000 1.533 47 V CB -0.533 31.296 31.823 0.010 0.000 1.460 47 V HN 1.646 nan 8.190 nan 0.000 0.515 48 G N 3.251 112.053 108.800 0.004 0.000 2.843 48 G HA2 -0.328 3.632 3.960 0.000 0.000 0.232 48 G HA3 -0.328 3.632 3.960 0.000 0.000 0.232 48 G C 0.917 175.819 174.900 0.003 0.000 1.186 48 G CA 1.778 46.880 45.100 0.003 0.000 0.766 48 G HN 0.687 nan 8.290 nan 0.000 0.647 49 T N -1.179 113.378 114.554 0.005 0.000 2.788 49 T HA 0.469 4.819 4.350 0.000 0.000 0.280 49 T C -1.188 173.516 174.700 0.006 0.000 0.984 49 T CA -0.934 61.169 62.100 0.005 0.000 0.972 49 T CB 1.399 70.270 68.868 0.006 0.000 1.039 49 T HN 0.005 nan 8.240 nan 0.000 0.530 50 P HA -0.102 nan 4.420 nan 0.000 0.209 50 P C 0.372 177.679 177.300 0.011 0.000 1.167 50 P CA 0.729 63.834 63.100 0.008 0.000 0.941 50 P CB -0.345 31.360 31.700 0.009 0.000 0.787 51 V N -0.323 119.599 119.914 0.012 0.000 2.834 51 V HA 0.125 4.245 4.120 0.000 0.000 0.301 51 V C 0.626 176.728 176.094 0.014 0.000 1.066 51 V CA -0.655 61.654 62.300 0.015 0.000 1.052 51 V CB 1.476 33.309 31.823 0.015 0.000 1.021 51 V HN -0.097 nan 8.190 nan 0.000 0.480 52 V N 3.474 123.398 119.914 0.016 0.000 2.530 52 V HA 0.196 4.316 4.120 0.000 0.000 0.282 52 V C 0.937 177.039 176.094 0.014 0.000 1.048 52 V CA 0.221 62.530 62.300 0.015 0.000 0.997 52 V CB 1.131 32.966 31.823 0.019 0.000 0.987 52 V HN 1.031 nan 8.190 nan 0.000 0.477 53 E N 4.504 124.711 120.200 0.011 0.000 1.994 53 E HA 0.081 4.431 4.350 0.000 0.000 0.197 53 E C 1.472 178.078 176.600 0.010 0.000 0.982 53 E CA 1.209 57.615 56.400 0.010 0.000 0.855 53 E CB -0.363 29.342 29.700 0.008 0.000 0.806 53 E HN 0.855 nan 8.360 nan 0.000 0.495 54 G N -0.028 108.777 108.800 0.009 0.000 3.197 54 G HA2 0.418 4.378 3.960 0.000 0.000 0.257 54 G HA3 0.418 4.378 3.960 0.000 0.000 0.257 54 G C -0.660 174.246 174.900 0.010 0.000 0.835 54 G CA 0.415 45.520 45.100 0.008 0.000 2.001 54 G HN 0.318 nan 8.290 nan 0.000 0.625 55 A N 0.409 123.236 122.820 0.011 0.000 2.609 55 A HA 0.959 5.279 4.320 0.000 0.000 0.291 55 A C -0.229 177.362 177.584 0.012 0.000 1.096 55 A CA -0.045 51.999 52.037 0.013 0.000 0.684 55 A CB 1.545 20.555 19.000 0.016 0.000 1.282 55 A HN 1.556 nan 8.150 nan 0.000 0.412 56 S N -1.457 114.251 115.700 0.013 0.000 2.688 56 S HA 0.580 5.050 4.470 0.000 0.000 0.266 56 S C -1.472 173.133 174.600 0.008 0.000 1.061 56 S CA -0.083 58.123 58.200 0.011 0.000 0.844 56 S CB 0.542 63.746 63.200 0.007 0.000 1.103 56 S HN 2.310 nan 8.310 nan 0.000 0.471 57 V N 0.598 120.515 119.914 0.004 0.000 2.686 57 V HA 0.781 4.901 4.120 0.000 0.000 0.306 57 V C -1.108 174.979 176.094 -0.012 0.000 1.065 57 V CA -0.473 61.826 62.300 -0.002 0.000 0.894 57 V CB 1.567 33.391 31.823 0.002 0.000 1.004 57 V HN 1.027 nan 8.190 nan 0.000 0.424 58 V N 6.193 126.098 119.914 -0.016 0.000 2.567 58 V HA 0.926 5.046 4.120 0.000 0.000 0.289 58 V C 0.592 176.667 176.094 -0.032 0.000 1.049 58 V CA 0.576 62.863 62.300 -0.022 0.000 0.969 58 V CB 1.343 33.154 31.823 -0.019 0.000 0.995 58 V HN 1.383 nan 8.190 nan 0.000 0.471 59 A N 3.885 126.681 122.820 -0.040 0.000 2.572 59 A HA 0.732 5.052 4.320 0.000 0.000 0.295 59 A C -0.915 176.634 177.584 -0.058 0.000 1.072 59 A CA -0.663 51.342 52.037 -0.054 0.000 0.691 59 A CB 1.621 20.579 19.000 -0.069 0.000 1.291 59 A HN 0.770 nan 8.150 nan 0.000 0.404 60 E N 1.107 121.268 120.200 -0.065 0.000 2.113 60 E HA 0.449 4.799 4.350 0.000 0.000 0.273 60 E C -0.240 176.302 176.600 -0.097 0.000 0.924 60 E CA -0.728 55.631 56.400 -0.068 0.000 0.764 60 E CB 1.200 30.867 29.700 -0.055 0.000 1.104 60 E HN 0.888 nan 8.360 nan 0.000 0.406 61 V N 4.427 124.273 119.914 -0.114 0.000 2.456 61 V HA -0.061 4.059 4.120 0.000 0.000 0.247 61 V C 1.287 177.285 176.094 -0.161 0.000 1.056 61 V CA -0.118 62.075 62.300 -0.180 0.000 1.203 61 V CB -0.292 31.406 31.823 -0.208 0.000 1.185 61 V HN 0.793 nan 8.190 nan 0.000 0.477 62 L N 4.279 125.410 121.223 -0.152 0.000 2.043 62 L HA 0.232 4.572 4.340 0.000 0.000 0.212 62 L C 1.299 178.099 176.870 -0.116 0.000 1.075 62 L CA 1.949 56.720 54.840 -0.115 0.000 0.752 62 L CB -0.916 41.080 42.059 -0.105 0.000 0.891 62 L HN 1.178 nan 8.230 nan 0.000 0.432 63 G N -2.674 106.016 108.800 -0.184 0.000 2.088 63 G HA2 0.157 4.117 3.960 0.000 0.000 0.222 63 G HA3 0.157 4.117 3.960 0.000 0.000 0.222 63 G C -1.084 173.699 174.900 -0.195 0.000 1.690 63 G CA -0.732 44.289 45.100 -0.132 0.000 0.923 63 G HN 0.334 nan 8.290 nan 0.000 0.730 64 H N 0.020 118.997 119.070 -0.155 0.000 2.871 64 H HA 0.603 5.159 4.556 0.000 0.000 0.377 64 H C 1.159 176.356 175.328 -0.219 0.000 1.307 64 H CA 1.331 57.252 56.048 -0.211 0.000 1.449 64 H CB 0.988 30.674 29.762 -0.126 0.000 1.452 64 H HN 1.172 nan 8.280 nan 0.000 0.619 65 G N -1.207 107.525 108.800 -0.114 0.000 2.490 65 G HA2 0.553 4.513 3.960 0.000 0.000 0.308 65 G HA3 0.553 4.513 3.960 0.000 0.000 0.308 65 G C -1.468 173.602 174.900 0.285 0.000 1.286 65 G CA -1.132 43.986 45.100 0.032 0.000 0.825 65 G HN 0.807 nan 8.290 nan 0.000 0.479 66 R N -1.425 119.359 120.500 0.473 0.000 2.799 66 R HA 0.811 5.151 4.340 0.000 0.000 0.270 66 R C -0.006 176.347 176.300 0.088 0.000 1.010 66 R CA -0.483 55.805 56.100 0.314 0.000 0.916 66 R CB 1.346 31.715 30.300 0.115 0.000 1.228 66 R HN 1.122 nan 8.270 nan 0.000 0.469 67 G N 0.256 108.997 108.800 -0.099 0.000 2.509 67 G HA2 0.336 4.296 3.960 0.000 0.000 0.328 67 G HA3 0.336 4.296 3.960 0.000 0.000 0.328 67 G C -1.157 173.666 174.900 -0.130 0.000 1.194 67 G CA -1.125 43.823 45.100 -0.253 0.000 0.967 67 G HN 0.589 nan 8.290 nan 0.000 0.488 68 K N 0.511 120.837 120.400 -0.124 0.000 2.453 68 K HA 0.006 4.326 4.320 0.000 0.000 0.280 68 K C 0.611 177.185 176.600 -0.044 0.000 1.045 68 K CA 0.014 56.261 56.287 -0.066 0.000 1.059 68 K CB 0.254 32.720 32.500 -0.057 0.000 0.901 68 K HN 0.465 nan 8.250 nan 0.000 0.475 69 K N 4.442 124.826 120.400 -0.027 0.000 2.469 69 K HA 0.043 4.363 4.320 0.000 0.000 0.274 69 K C -0.416 176.196 176.600 0.019 0.000 0.983 69 K CA 0.078 56.360 56.287 -0.008 0.000 0.974 69 K CB 0.448 32.947 32.500 -0.003 0.000 0.913 69 K HN 0.485 nan 8.250 nan 0.000 0.493 70 I N 4.550 125.156 120.570 0.059 0.000 2.562 70 I HA 0.185 4.355 4.170 0.000 0.000 0.301 70 I C -0.448 175.710 176.117 0.069 0.000 1.003 70 I CA -1.084 60.256 61.300 0.067 0.000 1.127 70 I CB 1.648 39.704 38.000 0.095 0.000 1.304 70 I HN 0.494 nan 8.210 nan 0.000 0.446 71 L N 6.253 127.502 121.223 0.044 0.000 2.407 71 L HA 0.235 4.575 4.340 0.000 0.000 0.261 71 L C -0.202 176.688 176.870 0.033 0.000 1.108 71 L CA -0.707 54.156 54.840 0.038 0.000 0.995 71 L CB 0.436 42.511 42.059 0.026 0.000 1.349 71 L HN 0.360 nan 8.230 nan 0.000 0.423 72 V N 0.667 120.602 119.914 0.035 0.000 2.403 72 V HA 0.399 4.519 4.120 0.000 0.000 0.265 72 V C 0.540 176.651 176.094 0.029 0.000 1.034 72 V CA -0.226 62.086 62.300 0.019 0.000 1.036 72 V CB -0.113 31.704 31.823 -0.009 0.000 1.032 72 V HN 0.693 nan 8.190 nan 0.000 0.478 73 S N 3.742 119.465 115.700 0.038 0.000 2.538 73 S HA 0.773 5.243 4.470 0.000 0.000 0.288 73 S C -0.836 173.818 174.600 0.090 0.000 1.108 73 S CA -1.120 57.112 58.200 0.054 0.000 0.971 73 S CB 2.100 65.329 63.200 0.049 0.000 1.041 73 S HN 0.773 nan 8.310 nan 0.000 0.483 74 K N 1.308 121.783 120.400 0.124 0.000 2.259 74 K HA 0.703 5.023 4.320 0.000 0.000 0.249 74 K C -1.765 175.024 176.600 0.315 0.000 0.942 74 K CA -0.721 55.692 56.287 0.211 0.000 0.816 74 K CB 1.863 34.506 32.500 0.239 0.000 1.155 74 K HN 0.621 nan 8.250 nan 0.000 0.428 75 F N 1.935 121.992 119.950 0.178 0.000 2.787 75 F HA 0.304 4.831 4.527 0.000 0.000 0.340 75 F C -1.475 174.419 175.800 0.157 0.000 1.232 75 F CA -0.651 57.458 58.000 0.181 0.000 1.051 75 F CB 1.213 40.264 39.000 0.086 0.000 1.330 75 F HN 0.283 nan 8.300 nan 0.000 0.522 76 K N 5.298 125.666 120.400 -0.053 0.000 2.213 76 K HA 0.766 5.086 4.320 0.000 0.000 0.270 76 K C 0.096 176.463 176.600 -0.388 0.000 1.002 76 K CA -0.675 55.533 56.287 -0.132 0.000 0.868 76 K CB 1.811 34.179 32.500 -0.219 0.000 1.093 76 K HN 0.685 nan 8.250 nan 0.000 0.454 77 A N 2.352 125.123 122.820 -0.082 0.000 2.262 77 A HA 0.077 4.397 4.320 0.000 0.000 0.273 77 A C 0.848 178.405 177.584 -0.045 0.000 1.202 77 A CA 0.446 52.481 52.037 -0.004 0.000 0.811 77 A CB -0.064 19.110 19.000 0.291 0.000 1.159 77 A HN 0.970 nan 8.150 nan 0.000 0.505 78 K N -2.890 117.515 120.400 0.008 0.000 3.186 78 K HA -0.208 4.112 4.320 0.000 0.000 0.302 78 K C -0.091 176.490 176.600 -0.032 0.000 1.160 78 K CA 1.869 58.154 56.287 -0.003 0.000 0.911 78 K CB -1.532 30.972 32.500 0.006 0.000 1.228 78 K HN 0.819 nan 8.250 nan 0.000 0.430 79 V N 1.557 121.428 119.914 -0.071 0.000 3.261 79 V HA 0.017 4.137 4.120 0.000 0.000 0.330 79 V C -0.620 175.441 176.094 -0.055 0.000 1.461 79 V CA 0.510 62.772 62.300 -0.063 0.000 1.127 79 V CB 0.328 32.104 31.823 -0.077 0.000 1.044 79 V HN 0.592 nan 8.190 nan 0.000 0.499 80 Q N -0.876 118.874 119.800 -0.083 0.000 2.431 80 Q HA -0.268 4.072 4.340 0.000 0.000 0.344 80 Q C -0.650 175.335 176.000 -0.025 0.000 1.384 80 Q CA 1.613 57.377 55.803 -0.065 0.000 0.984 80 Q CB -2.709 26.012 28.738 -0.028 0.000 1.204 80 Q HN 0.778 nan 8.270 nan 0.000 0.392 81 Y N -0.060 120.092 120.300 -0.247 0.000 2.322 81 Y HA 0.699 5.249 4.550 0.000 0.000 0.324 81 Y C -0.794 174.971 175.900 -0.225 0.000 1.027 81 Y CA -1.236 56.747 58.100 -0.195 0.000 1.179 81 Y CB 1.295 39.656 38.460 -0.165 0.000 1.136 81 Y HN 0.268 nan 8.280 nan 0.000 0.449 82 R N 4.375 124.631 120.500 -0.406 0.000 2.725 82 R HA 0.701 5.041 4.340 0.000 0.000 0.277 82 R C -1.436 174.651 176.300 -0.355 0.000 0.987 82 R CA -0.984 54.981 56.100 -0.223 0.000 0.901 82 R CB 1.820 32.088 30.300 -0.054 0.000 1.207 82 R HN 0.531 nan 8.270 nan 0.000 0.463 83 R N 1.873 122.251 120.500 -0.204 0.000 2.605 83 R HA 0.243 4.583 4.340 0.000 0.000 0.291 83 R C -1.215 175.057 176.300 -0.047 0.000 1.226 83 R CA -0.727 55.268 56.100 -0.175 0.000 0.981 83 R CB 2.018 32.185 30.300 -0.222 0.000 1.215 83 R HN 0.580 nan 8.270 nan 0.000 0.428 84 K N 2.529 122.910 120.400 -0.032 0.000 2.159 84 K HA 0.423 4.743 4.320 0.000 0.000 0.266 84 K C -0.877 175.725 176.600 0.004 0.000 0.975 84 K CA -0.493 55.794 56.287 0.000 0.000 0.865 84 K CB 1.613 34.116 32.500 0.005 0.000 1.087 84 K HN 0.483 nan 8.250 nan 0.000 0.446 85 K N 2.385 122.797 120.400 0.020 0.000 2.498 85 K HA 0.431 4.751 4.320 0.000 0.000 0.254 85 K C -1.050 175.582 176.600 0.052 0.000 0.933 85 K CA -0.904 55.402 56.287 0.031 0.000 0.806 85 K CB 1.924 34.444 32.500 0.032 0.000 1.301 85 K HN 0.772 nan 8.250 nan 0.000 0.432 86 G N 1.627 110.462 108.800 0.059 0.000 2.367 86 G HA2 0.389 4.349 3.960 0.000 0.000 0.314 86 G HA3 0.389 4.349 3.960 0.000 0.000 0.314 86 G C -1.415 173.563 174.900 0.130 0.000 1.130 86 G CA -0.202 44.940 45.100 0.071 0.000 0.864 86 G HN 0.765 nan 8.290 nan 0.000 0.486 87 H N 0.755 119.830 119.070 0.008 0.000 3.006 87 H HA 0.367 4.923 4.556 0.000 0.000 0.304 87 H C -0.269 175.065 175.328 0.010 0.000 1.403 87 H CA -0.820 55.235 56.048 0.012 0.000 1.615 87 H CB 0.179 29.949 29.762 0.014 0.000 1.935 87 H HN 0.577 nan 8.280 nan 0.000 0.626 88 R N 2.196 122.544 120.500 -0.253 0.000 2.267 88 R HA 0.306 4.646 4.340 0.000 0.000 0.319 88 R C -0.232 175.838 176.300 -0.384 0.000 1.067 88 R CA -0.832 55.131 56.100 -0.228 0.000 0.936 88 R CB 0.668 30.903 30.300 -0.109 0.000 1.006 88 R HN 0.422 nan 8.270 nan 0.000 0.452 89 Q N 4.580 124.210 119.800 -0.283 0.000 2.286 89 Q HA 0.298 4.638 4.340 0.000 0.000 0.257 89 Q C -2.144 173.852 176.000 -0.005 0.000 0.941 89 Q CA -1.962 53.751 55.803 -0.150 0.000 0.912 89 Q CB 1.129 29.887 28.738 0.034 0.000 1.192 89 Q HN 0.517 nan 8.270 nan 0.000 0.410 90 P HA 0.149 nan 4.420 nan 0.000 0.282 90 P C -1.699 175.758 177.300 0.262 0.000 1.249 90 P CA -0.233 62.969 63.100 0.169 0.000 0.806 90 P CB 0.294 32.051 31.700 0.095 0.000 0.984 91 Y N -1.134 119.187 120.300 0.036 0.000 2.298 91 Y HA 0.462 5.013 4.550 0.000 0.000 0.322 91 Y C -0.370 175.546 175.900 0.026 0.000 1.138 91 Y CA -1.091 57.030 58.100 0.034 0.000 1.127 91 Y CB 0.639 39.115 38.460 0.026 0.000 1.178 91 Y HN 0.392 nan 8.280 nan 0.000 0.428 92 T N 0.645 115.063 114.554 -0.227 0.000 2.907 92 T HA 0.289 4.639 4.350 0.000 0.000 0.298 92 T C -0.375 174.100 174.700 -0.375 0.000 1.017 92 T CA -0.458 61.420 62.100 -0.371 0.000 1.118 92 T CB 1.740 70.419 68.868 -0.314 0.000 0.948 92 T HN 0.845 nan 8.240 nan 0.000 0.531 93 E N 2.111 122.068 120.200 -0.405 0.000 2.191 93 E HA 0.541 4.891 4.350 0.000 0.000 0.278 93 E C -0.984 175.496 176.600 -0.199 0.000 0.972 93 E CA -0.788 55.454 56.400 -0.264 0.000 0.804 93 E CB 0.859 30.418 29.700 -0.235 0.000 1.110 93 E HN 0.622 nan 8.360 nan 0.000 0.394 94 L N 5.102 126.239 121.223 -0.142 0.000 2.381 94 L HA 0.432 4.772 4.340 0.000 0.000 0.274 94 L C -0.713 176.103 176.870 -0.090 0.000 0.988 94 L CA -0.809 53.955 54.840 -0.127 0.000 0.824 94 L CB 1.612 43.586 42.059 -0.143 0.000 1.263 94 L HN 0.481 nan 8.230 nan 0.000 0.410 95 L N 4.643 125.818 121.223 -0.080 0.000 2.257 95 L HA 0.432 4.772 4.340 0.000 0.000 0.290 95 L C -0.424 176.410 176.870 -0.059 0.000 1.044 95 L CA -0.755 54.050 54.840 -0.060 0.000 0.810 95 L CB 1.087 43.116 42.059 -0.051 0.000 1.193 95 L HN 0.449 nan 8.230 nan 0.000 0.425 96 I N 6.003 126.540 120.570 -0.054 0.000 2.396 96 I HA 0.124 4.294 4.170 0.000 0.000 0.289 96 I C 0.847 176.939 176.117 -0.041 0.000 1.056 96 I CA 0.201 61.471 61.300 -0.050 0.000 1.365 96 I CB 1.053 39.025 38.000 -0.048 0.000 1.407 96 I HN 0.705 nan 8.210 nan 0.000 0.509 97 K N 4.156 124.533 120.400 -0.037 0.000 2.312 97 K HA 0.124 4.444 4.320 0.000 0.000 0.223 97 K C 0.076 176.660 176.600 -0.026 0.000 1.043 97 K CA 0.283 56.551 56.287 -0.031 0.000 0.981 97 K CB -0.078 32.405 32.500 -0.029 0.000 1.142 97 K HN 0.357 nan 8.250 nan 0.000 0.463 98 E N 2.660 122.847 120.200 -0.022 0.000 2.152 98 E HA 0.020 4.370 4.350 0.000 0.000 0.285 98 E C 1.190 177.782 176.600 -0.015 0.000 1.043 98 E CA -0.158 56.232 56.400 -0.017 0.000 0.839 98 E CB 0.587 30.279 29.700 -0.013 0.000 1.069 98 E HN 0.233 nan 8.360 nan 0.000 0.399 99 I N 3.332 123.893 120.570 -0.014 0.000 2.394 99 I HA -0.132 4.038 4.170 0.000 0.000 0.251 99 I C 0.741 176.858 176.117 0.001 0.000 1.136 99 I CA 0.809 62.104 61.300 -0.008 0.000 1.425 99 I CB -0.999 36.994 38.000 -0.012 0.000 1.079 99 I HN 0.521 nan 8.210 nan 0.000 0.425 100 R N 3.082 123.581 120.500 -0.002 0.000 4.190 100 R HA 0.002 4.342 4.340 0.000 0.000 0.233 100 R C 0.485 176.789 176.300 0.006 0.000 0.471 100 R CA 0.630 56.731 56.100 0.002 0.000 0.966 100 R CB -1.447 28.852 30.300 -0.001 0.000 0.942 100 R HN 0.419 nan 8.270 nan 0.000 0.304 101 G N 0.000 108.807 108.800 0.011 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 45.109 45.100 0.014 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925