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 3d5d_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 0.000 176.252 176.300 -0.080 0.000 1.140 1 M CA 0.000 55.251 55.300 -0.082 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.047 0.000 1.302 2 F N 2.170 122.127 119.950 0.011 0.000 2.484 2 F HA 0.300 4.827 4.527 0.000 0.000 0.355 2 F C 1.153 176.962 175.800 0.015 0.000 1.170 2 F CA 0.246 58.255 58.000 0.015 0.000 1.025 2 F CB 0.325 39.334 39.000 0.014 0.000 1.107 2 F HN 0.571 nan 8.300 nan 0.000 0.589 3 A N 6.089 128.999 122.820 0.149 0.000 2.256 3 A HA 0.575 4.895 4.320 0.000 0.000 0.317 3 A C -0.046 177.605 177.584 0.111 0.000 1.318 3 A CA -0.773 51.327 52.037 0.104 0.000 0.894 3 A CB 0.116 19.148 19.000 0.054 0.000 1.165 3 A HN 0.451 nan 8.150 nan 0.000 0.525 4 I N 1.562 122.190 120.570 0.097 0.000 3.004 4 I HA 0.419 4.589 4.170 0.000 0.000 0.287 4 I C 0.395 176.530 176.117 0.030 0.000 1.144 4 I CA -0.213 61.129 61.300 0.071 0.000 1.353 4 I CB 1.177 39.200 38.000 0.039 0.000 1.417 4 I HN 0.409 nan 8.210 nan 0.000 0.602 5 V N 4.654 124.561 119.914 -0.012 0.000 2.823 5 V HA 0.317 4.437 4.120 0.000 0.000 0.296 5 V C -0.927 175.077 176.094 -0.151 0.000 1.250 5 V CA -0.872 61.401 62.300 -0.045 0.000 0.939 5 V CB 1.960 33.785 31.823 0.002 0.000 1.062 5 V HN 0.913 nan 8.190 nan 0.000 0.433 6 K N 3.433 123.755 120.400 -0.130 0.000 2.211 6 K HA 0.841 5.161 4.320 0.000 0.000 0.275 6 K C -0.738 175.788 176.600 -0.123 0.000 1.024 6 K CA -0.297 55.885 56.287 -0.174 0.000 0.887 6 K CB 1.942 34.371 32.500 -0.118 0.000 1.084 6 K HN 0.720 nan 8.250 nan 0.000 0.463 7 T N 1.195 115.662 114.554 -0.146 0.000 3.097 7 T HA 0.446 4.796 4.350 0.000 0.000 0.332 7 T C 0.244 174.930 174.700 -0.024 0.000 1.269 7 T CA 0.319 62.387 62.100 -0.054 0.000 1.076 7 T CB 1.078 69.941 68.868 -0.009 0.000 1.209 7 T HN 1.123 nan 8.240 nan 0.000 0.474 8 G N 1.905 110.709 108.800 0.007 0.000 2.176 8 G HA2 0.113 4.073 3.960 0.000 0.000 0.252 8 G HA3 0.113 4.073 3.960 0.000 0.000 0.252 8 G C 1.440 176.351 174.900 0.018 0.000 1.024 8 G CA 1.132 46.251 45.100 0.032 0.000 0.755 8 G HN 2.335 nan 8.290 nan 0.000 0.507 9 G N -1.129 107.664 108.800 -0.012 0.000 2.205 9 G HA2 -0.187 3.773 3.960 0.000 0.000 0.261 9 G HA3 -0.187 3.773 3.960 0.000 0.000 0.261 9 G C 0.307 175.182 174.900 -0.041 0.000 0.980 9 G CA 1.459 46.548 45.100 -0.018 0.000 0.632 9 G HN 1.888 nan 8.290 nan 0.000 0.533 10 K N 0.168 120.522 120.400 -0.075 0.000 2.371 10 K HA 0.690 5.010 4.320 0.000 0.000 0.251 10 K C -0.259 176.057 176.600 -0.473 0.000 0.934 10 K CA -1.014 55.188 56.287 -0.141 0.000 0.798 10 K CB 1.691 34.206 32.500 0.024 0.000 1.204 10 K HN 0.467 nan 8.250 nan 0.000 0.427 11 Q N 1.482 120.973 119.800 -0.516 0.000 2.399 11 Q HA 0.641 4.981 4.340 0.000 0.000 0.276 11 Q C -1.177 174.406 176.000 -0.695 0.000 1.098 11 Q CA -1.079 54.302 55.803 -0.704 0.000 0.827 11 Q CB 1.615 30.180 28.738 -0.288 0.000 1.386 11 Q HN 0.751 nan 8.270 nan 0.000 0.443 12 Y N -2.511 117.804 120.300 0.025 0.000 2.702 12 Y HA 0.502 5.052 4.550 0.000 0.000 0.336 12 Y C -0.904 175.032 175.900 0.060 0.000 1.203 12 Y CA -1.944 56.177 58.100 0.035 0.000 1.072 12 Y CB 0.504 38.981 38.460 0.029 0.000 1.327 12 Y HN 0.805 nan 8.280 nan 0.000 0.456 13 R N 0.139 120.811 120.500 0.288 0.000 2.893 13 R HA 0.650 4.990 4.340 0.000 0.000 0.279 13 R C -1.389 175.058 176.300 0.244 0.000 1.076 13 R CA -0.552 55.723 56.100 0.292 0.000 1.203 13 R CB 0.123 30.701 30.300 0.463 0.000 1.137 13 R HN 0.550 nan 8.270 nan 0.000 0.541 14 V N 1.008 121.028 119.914 0.177 0.000 2.559 14 V HA 0.191 4.311 4.120 0.000 0.000 0.289 14 V C -0.758 175.308 176.094 -0.048 0.000 1.036 14 V CA -0.897 61.445 62.300 0.071 0.000 0.887 14 V CB 1.459 33.326 31.823 0.073 0.000 1.022 14 V HN 0.782 nan 8.190 nan 0.000 0.442 15 E N 5.801 125.941 120.200 -0.101 0.000 2.404 15 E HA 0.190 4.540 4.350 0.000 0.000 0.261 15 E C -2.267 174.264 176.600 -0.116 0.000 1.074 15 E CA -1.929 54.358 56.400 -0.188 0.000 0.917 15 E CB 0.659 30.262 29.700 -0.162 0.000 0.965 15 E HN 0.356 nan 8.360 nan 0.000 0.433 16 P HA -0.013 nan 4.420 nan 0.000 0.257 16 P C 0.125 177.392 177.300 -0.055 0.000 1.359 16 P CA 0.462 63.515 63.100 -0.078 0.000 1.239 16 P CB -0.609 31.042 31.700 -0.081 0.000 1.549 17 G N 3.718 112.494 108.800 -0.040 0.000 2.694 17 G HA2 0.010 3.970 3.960 0.000 0.000 0.247 17 G HA3 0.010 3.970 3.960 0.000 0.000 0.247 17 G C -0.601 174.281 174.900 -0.031 0.000 0.989 17 G CA -0.227 44.856 45.100 -0.028 0.000 1.252 17 G HN 0.684 nan 8.290 nan 0.000 0.483 18 L N -1.022 120.184 121.223 -0.028 0.000 2.540 18 L HA 0.820 5.160 4.340 0.000 0.000 0.256 18 L C -0.226 176.629 176.870 -0.025 0.000 1.001 18 L CA -1.828 52.994 54.840 -0.030 0.000 0.843 18 L CB 0.998 43.033 42.059 -0.040 0.000 1.436 18 L HN 0.315 nan 8.230 nan 0.000 0.410 19 K N 1.662 122.045 120.400 -0.028 0.000 2.412 19 K HA 0.485 4.805 4.320 0.000 0.000 0.284 19 K C -0.708 175.865 176.600 -0.045 0.000 1.046 19 K CA -0.146 56.123 56.287 -0.029 0.000 0.999 19 K CB 0.833 33.317 32.500 -0.027 0.000 0.941 19 K HN 0.468 nan 8.250 nan 0.000 0.474 20 L N 2.740 123.936 121.223 -0.044 0.000 2.309 20 L HA 0.479 4.819 4.340 0.000 0.000 0.261 20 L C -1.179 175.643 176.870 -0.081 0.000 1.021 20 L CA -0.619 54.176 54.840 -0.075 0.000 0.823 20 L CB 1.995 44.023 42.059 -0.051 0.000 1.366 20 L HN 0.505 nan 8.230 nan 0.000 0.423 21 R N 2.415 122.831 120.500 -0.140 0.000 2.473 21 R HA 0.753 5.093 4.340 0.000 0.000 0.303 21 R C -1.440 174.790 176.300 -0.118 0.000 1.002 21 R CA -0.589 55.424 56.100 -0.145 0.000 0.884 21 R CB 1.886 32.011 30.300 -0.291 0.000 1.173 21 R HN 0.440 nan 8.270 nan 0.000 0.464 22 V N 0.921 120.841 119.914 0.008 0.000 3.164 22 V HA 0.339 4.459 4.120 0.000 0.000 0.313 22 V C -0.083 176.086 176.094 0.125 0.000 1.188 22 V CA -1.096 61.260 62.300 0.093 0.000 1.058 22 V CB 2.193 34.111 31.823 0.159 0.000 1.110 22 V HN 0.588 nan 8.190 nan 0.000 0.453 23 E N 1.398 121.680 120.200 0.138 0.000 2.413 23 E HA 0.069 4.419 4.350 0.000 0.000 0.263 23 E C 0.082 176.735 176.600 0.089 0.000 1.015 23 E CA 0.215 56.688 56.400 0.121 0.000 0.916 23 E CB 0.377 30.140 29.700 0.106 0.000 0.947 23 E HN 0.525 nan 8.360 nan 0.000 0.440 24 K N 3.428 123.881 120.400 0.089 0.000 2.550 24 K HA 0.028 4.348 4.320 0.000 0.000 0.280 24 K C -0.716 175.926 176.600 0.071 0.000 0.987 24 K CA 0.261 56.584 56.287 0.061 0.000 1.048 24 K CB 0.227 32.788 32.500 0.103 0.000 0.879 24 K HN 0.544 nan 8.250 nan 0.000 0.491 25 L N 2.626 123.894 121.223 0.075 0.000 2.376 25 L HA 0.287 4.627 4.340 0.000 0.000 0.258 25 L C -0.984 176.014 176.870 0.213 0.000 1.013 25 L CA -0.882 54.021 54.840 0.104 0.000 0.822 25 L CB 2.158 44.246 42.059 0.047 0.000 1.388 25 L HN 0.692 nan 8.230 nan 0.000 0.413 26 D N 3.213 123.690 120.400 0.129 0.000 2.619 26 D HA 0.424 5.064 4.640 0.000 0.000 0.224 26 D C -0.372 175.985 176.300 0.096 0.000 1.133 26 D CA 0.247 54.309 54.000 0.103 0.000 1.017 26 D CB 0.771 41.603 40.800 0.054 0.000 1.077 26 D HN 0.498 nan 8.370 nan 0.000 0.503 27 A N 1.248 124.161 122.820 0.155 0.000 2.515 27 A HA 0.454 4.774 4.320 0.000 0.000 0.296 27 A C 0.178 177.841 177.584 0.132 0.000 1.094 27 A CA -0.800 51.309 52.037 0.121 0.000 0.718 27 A CB 1.674 20.738 19.000 0.106 0.000 1.307 27 A HN 0.162 nan 8.150 nan 0.000 0.408 28 E N 1.477 121.721 120.200 0.074 0.000 2.468 28 E HA 0.038 4.388 4.350 0.000 0.000 0.263 28 E C -1.251 175.404 176.600 0.091 0.000 1.192 28 E CA -0.822 55.608 56.400 0.051 0.000 1.016 28 E CB 0.328 30.047 29.700 0.032 0.000 0.980 28 E HN 0.494 nan 8.360 nan 0.000 0.467 29 P HA -0.165 nan 4.420 nan 0.000 0.205 29 P C 0.535 177.882 177.300 0.079 0.000 1.181 29 P CA 1.396 64.545 63.100 0.082 0.000 0.933 29 P CB -0.070 31.651 31.700 0.034 0.000 0.775 30 G N -0.712 108.116 108.800 0.047 0.000 4.232 30 G HA2 0.531 4.491 3.960 0.000 0.000 0.304 30 G HA3 0.531 4.491 3.960 0.000 0.000 0.304 30 G C -0.006 174.912 174.900 0.030 0.000 1.295 30 G CA 0.204 45.326 45.100 0.036 0.000 1.398 30 G HN 0.545 nan 8.290 nan 0.000 0.571 31 A N 0.639 123.480 122.820 0.035 0.000 2.858 31 A HA 0.979 5.299 4.320 0.000 0.000 0.232 31 A C -0.076 177.524 177.584 0.026 0.000 1.258 31 A CA -0.587 51.467 52.037 0.028 0.000 0.909 31 A CB 1.259 20.278 19.000 0.031 0.000 1.491 31 A HN 0.295 nan 8.150 nan 0.000 0.472 32 T N 0.374 114.942 114.554 0.022 0.000 2.921 32 T HA 0.574 4.924 4.350 0.000 0.000 0.297 32 T C -0.743 173.969 174.700 0.020 0.000 1.013 32 T CA -0.197 61.914 62.100 0.019 0.000 0.990 32 T CB 1.035 69.911 68.868 0.015 0.000 1.023 32 T HN 1.477 nan 8.240 nan 0.000 0.447 33 V N 0.412 120.339 119.914 0.021 0.000 2.914 33 V HA 0.786 4.906 4.120 0.000 0.000 0.314 33 V C -0.556 175.549 176.094 0.018 0.000 1.084 33 V CA -1.072 61.240 62.300 0.021 0.000 0.963 33 V CB 2.123 33.961 31.823 0.025 0.000 1.025 33 V HN 0.909 nan 8.190 nan 0.000 0.432 34 E N 2.478 122.688 120.200 0.017 0.000 2.179 34 E HA 0.487 4.837 4.350 0.000 0.000 0.275 34 E C -1.494 175.115 176.600 0.015 0.000 0.945 34 E CA -0.881 55.528 56.400 0.015 0.000 0.792 34 E CB 1.734 31.441 29.700 0.012 0.000 1.125 34 E HN 0.697 nan 8.360 nan 0.000 0.397 35 L N 7.422 128.654 121.223 0.015 0.000 2.435 35 L HA 0.242 4.582 4.340 0.000 0.000 0.253 35 L C -1.740 175.135 176.870 0.009 0.000 1.087 35 L CA -1.829 53.019 54.840 0.013 0.000 0.950 35 L CB 0.722 42.791 42.059 0.016 0.000 1.304 35 L HN 0.532 nan 8.230 nan 0.000 0.453 36 P HA -0.153 nan 4.420 nan 0.000 0.219 36 P C 0.782 178.084 177.300 0.002 0.000 1.144 36 P CA 0.854 63.957 63.100 0.005 0.000 0.806 36 P CB -0.151 31.551 31.700 0.004 0.000 0.771 37 V N -0.764 119.149 119.914 -0.002 0.000 2.441 37 V HA 0.143 4.263 4.120 0.000 0.000 0.279 37 V C 0.222 176.313 176.094 -0.005 0.000 0.990 37 V CA 0.162 62.457 62.300 -0.008 0.000 1.116 37 V CB -1.092 30.719 31.823 -0.020 0.000 0.977 37 V HN -0.040 nan 8.190 nan 0.000 0.470 38 L N 5.931 127.153 121.223 -0.002 0.000 2.455 38 L HA 0.679 5.019 4.340 0.000 0.000 0.264 38 L C -1.411 175.463 176.870 0.006 0.000 0.968 38 L CA -0.652 54.192 54.840 0.007 0.000 0.827 38 L CB 2.081 44.148 42.059 0.012 0.000 1.317 38 L HN 0.491 nan 8.230 nan 0.000 0.407 39 L N 6.402 127.634 121.223 0.014 0.000 2.441 39 L HA 0.600 4.940 4.340 0.000 0.000 0.270 39 L C -0.068 176.820 176.870 0.030 0.000 0.973 39 L CA -0.456 54.392 54.840 0.014 0.000 0.842 39 L CB 1.241 43.302 42.059 0.002 0.000 1.239 39 L HN 0.773 nan 8.230 nan 0.000 0.406 40 L N 1.864 123.103 121.223 0.028 0.000 0.644 40 L HA -0.092 4.248 4.340 0.000 0.000 0.356 40 L C 0.518 177.422 176.870 0.057 0.000 1.009 40 L CA 0.829 55.692 54.840 0.039 0.000 1.223 40 L CB -1.006 41.077 42.059 0.039 0.000 0.099 40 L HN 0.846 nan 8.230 nan 0.000 0.100 41 G N -1.717 107.125 108.800 0.070 0.000 2.846 41 G HA2 0.559 4.519 3.960 0.000 0.000 0.299 41 G HA3 0.559 4.519 3.960 0.000 0.000 0.299 41 G C 0.455 175.420 174.900 0.109 0.000 1.242 41 G CA 0.084 45.231 45.100 0.079 0.000 0.800 41 G HN 1.061 nan 8.290 nan 0.000 0.538 42 G N -0.986 107.864 108.800 0.083 0.000 2.539 42 G HA2 0.244 4.204 3.960 0.000 0.000 0.215 42 G HA3 0.244 4.204 3.960 0.000 0.000 0.215 42 G C 0.598 175.541 174.900 0.071 0.000 1.141 42 G CA 0.635 45.790 45.100 0.092 0.000 0.806 42 G HN 0.412 nan 8.290 nan 0.000 0.533 43 E N 0.489 120.719 120.200 0.049 0.000 2.723 43 E HA 0.324 4.674 4.350 0.000 0.000 0.219 43 E C -0.453 176.166 176.600 0.032 0.000 1.060 43 E CA -0.372 56.049 56.400 0.036 0.000 1.291 43 E CB -0.027 29.688 29.700 0.025 0.000 1.265 43 E HN 0.268 nan 8.360 nan 0.000 0.438 44 K N -0.285 120.138 120.400 0.038 0.000 4.854 44 K HA -0.117 4.203 4.320 0.000 0.000 0.338 44 K C -0.768 175.846 176.600 0.024 0.000 1.013 44 K CA 0.525 56.828 56.287 0.028 0.000 1.072 44 K CB -1.907 30.605 32.500 0.020 0.000 1.642 44 K HN 0.144 nan 8.250 nan 0.000 0.426 45 T N 1.520 116.090 114.554 0.027 0.000 3.766 45 T HA 0.234 4.584 4.350 0.000 0.000 0.327 45 T C 0.716 175.425 174.700 0.016 0.000 1.595 45 T CA -0.343 61.770 62.100 0.022 0.000 1.204 45 T CB -0.315 68.569 68.868 0.026 0.000 1.245 45 T HN 0.373 nan 8.240 nan 0.000 0.875 46 V N 0.803 120.725 119.914 0.012 0.000 2.621 46 V HA 0.007 4.127 4.120 0.000 0.000 0.300 46 V C 0.671 176.768 176.094 0.006 0.000 1.031 46 V CA -0.458 61.847 62.300 0.008 0.000 1.210 46 V CB -0.761 31.065 31.823 0.005 0.000 0.864 46 V HN 0.420 nan 8.190 nan 0.000 0.477 47 V N 6.678 126.595 119.914 0.005 0.000 2.242 47 V HA 0.234 4.354 4.120 0.000 0.000 0.242 47 V C 1.901 177.995 176.094 0.001 0.000 1.240 47 V CA 0.700 63.002 62.300 0.003 0.000 1.211 47 V CB -0.711 31.113 31.823 0.001 0.000 1.338 47 V HN 1.163 nan 8.190 nan 0.000 0.499 48 G N 4.889 113.690 108.800 0.002 0.000 2.812 48 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 48 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 48 G C 0.907 175.807 174.900 -0.001 0.000 1.287 48 G CA 1.350 46.450 45.100 0.001 0.000 0.796 48 G HN 0.708 nan 8.290 nan 0.000 0.649 49 T N -1.123 113.430 114.554 -0.001 0.000 2.816 49 T HA 0.412 4.762 4.350 0.000 0.000 0.282 49 T C -1.267 173.431 174.700 -0.003 0.000 0.993 49 T CA -0.892 61.207 62.100 -0.002 0.000 0.994 49 T CB 1.404 70.271 68.868 -0.002 0.000 1.025 49 T HN -0.005 nan 8.240 nan 0.000 0.529 50 P HA -0.074 nan 4.420 nan 0.000 0.218 50 P C 0.071 177.366 177.300 -0.008 0.000 1.154 50 P CA 0.801 63.897 63.100 -0.007 0.000 0.872 50 P CB -0.048 31.648 31.700 -0.008 0.000 0.790 51 V N -0.580 119.330 119.914 -0.006 0.000 2.495 51 V HA 0.205 4.325 4.120 0.000 0.000 0.298 51 V C 0.273 176.366 176.094 -0.002 0.000 1.031 51 V CA -1.220 61.076 62.300 -0.006 0.000 0.871 51 V CB 2.195 34.014 31.823 -0.007 0.000 0.988 51 V HN -0.198 nan 8.190 nan 0.000 0.432 52 V N 4.973 124.888 119.914 0.000 0.000 2.843 52 V HA -0.014 4.106 4.120 0.000 0.000 0.305 52 V C 1.253 177.348 176.094 0.003 0.000 1.120 52 V CA 0.814 63.115 62.300 0.003 0.000 1.254 52 V CB 0.766 32.593 31.823 0.007 0.000 0.901 52 V HN 1.051 nan 8.190 nan 0.000 0.503 53 E N 4.442 124.644 120.200 0.003 0.000 1.989 53 E HA 0.042 4.392 4.350 0.000 0.000 0.214 53 E C 1.166 177.768 176.600 0.004 0.000 0.915 53 E CA 0.822 57.224 56.400 0.003 0.000 1.012 53 E CB -0.308 29.394 29.700 0.003 0.000 0.865 53 E HN 0.885 nan 8.360 nan 0.000 0.577 54 G N 0.306 109.108 108.800 0.004 0.000 2.690 54 G HA2 0.392 4.352 3.960 0.000 0.000 0.294 54 G HA3 0.392 4.352 3.960 0.000 0.000 0.294 54 G C -0.798 174.105 174.900 0.006 0.000 0.793 54 G CA 0.407 45.510 45.100 0.005 0.000 1.818 54 G HN 0.382 nan 8.290 nan 0.000 0.515 55 A N 1.606 124.429 122.820 0.006 0.000 2.608 55 A HA 0.902 5.222 4.320 0.000 0.000 0.292 55 A C -0.347 177.242 177.584 0.008 0.000 1.066 55 A CA -0.186 51.855 52.037 0.008 0.000 0.676 55 A CB 1.450 20.456 19.000 0.009 0.000 1.277 55 A HN 1.754 nan 8.150 nan 0.000 0.413 56 S N -0.580 115.126 115.700 0.009 0.000 2.548 56 S HA 0.619 5.089 4.470 0.000 0.000 0.278 56 S C -1.408 173.199 174.600 0.011 0.000 1.150 56 S CA -0.397 57.809 58.200 0.009 0.000 0.907 56 S CB 0.999 64.203 63.200 0.008 0.000 1.108 56 S HN 2.153 nan 8.310 nan 0.000 0.459 57 V N 3.086 123.008 119.914 0.013 0.000 2.357 57 V HA 0.754 4.874 4.120 0.000 0.000 0.284 57 V C -1.008 175.096 176.094 0.016 0.000 1.018 57 V CA -0.376 61.933 62.300 0.016 0.000 0.841 57 V CB 0.992 32.829 31.823 0.023 0.000 0.991 57 V HN 0.922 nan 8.190 nan 0.000 0.437 58 V N 6.607 126.529 119.914 0.013 0.000 2.513 58 V HA 0.965 5.085 4.120 0.000 0.000 0.299 58 V C 0.396 176.498 176.094 0.013 0.000 1.035 58 V CA 0.107 62.415 62.300 0.013 0.000 0.889 58 V CB 1.193 33.022 31.823 0.010 0.000 0.988 58 V HN 1.172 nan 8.190 nan 0.000 0.440 59 A N 3.109 125.938 122.820 0.016 0.000 2.527 59 A HA 0.814 5.134 4.320 0.000 0.000 0.293 59 A C -0.844 176.748 177.584 0.014 0.000 1.117 59 A CA -0.696 51.350 52.037 0.014 0.000 0.723 59 A CB 1.743 20.754 19.000 0.019 0.000 1.313 59 A HN 0.805 nan 8.150 nan 0.000 0.411 60 E N 0.768 120.974 120.200 0.011 0.000 2.109 60 E HA 0.453 4.803 4.350 0.000 0.000 0.278 60 E C -0.484 176.123 176.600 0.012 0.000 0.954 60 E CA -0.712 55.695 56.400 0.013 0.000 0.779 60 E CB 1.058 30.764 29.700 0.011 0.000 1.093 60 E HN 0.720 nan 8.360 nan 0.000 0.401 61 V N 4.182 124.104 119.914 0.013 0.000 2.416 61 V HA -0.032 4.088 4.120 0.000 0.000 0.267 61 V C 0.970 177.072 176.094 0.014 0.000 1.007 61 V CA -0.047 62.254 62.300 0.003 0.000 1.102 61 V CB 0.170 32.000 31.823 0.011 0.000 1.035 61 V HN 0.734 nan 8.190 nan 0.000 0.473 62 L N 4.962 126.191 121.223 0.010 0.000 2.622 62 L HA 0.517 4.857 4.340 0.000 0.000 0.233 62 L C 1.122 178.011 176.870 0.032 0.000 1.156 62 L CA 1.574 56.427 54.840 0.022 0.000 0.866 62 L CB -1.059 41.014 42.059 0.023 0.000 0.980 62 L HN 1.293 nan 8.230 nan 0.000 0.448 63 G N -2.698 106.118 108.800 0.027 0.000 2.331 63 G HA2 -0.054 3.906 3.960 0.000 0.000 0.402 63 G HA3 -0.054 3.906 3.960 0.000 0.000 0.402 63 G C -0.980 173.913 174.900 -0.012 0.000 1.275 63 G CA -0.364 44.782 45.100 0.077 0.000 1.003 63 G HN 0.264 nan 8.290 nan 0.000 0.500 64 H N -0.643 118.382 119.070 -0.075 0.000 3.664 64 H HA 0.822 5.378 4.556 0.000 0.000 0.282 64 H C 0.729 175.869 175.328 -0.313 0.000 1.666 64 H CA 0.384 56.330 56.048 -0.170 0.000 1.548 64 H CB 1.273 30.954 29.762 -0.134 0.000 1.247 64 H HN 2.215 nan 8.280 nan 0.000 0.857 65 G N -0.068 108.579 108.800 -0.254 0.000 2.764 65 G HA2 0.062 4.022 3.960 0.000 0.000 0.678 65 G HA3 0.062 4.022 3.960 0.000 0.000 0.678 65 G C -0.805 173.727 174.900 -0.614 0.000 1.341 65 G CA -0.618 44.264 45.100 -0.362 0.000 0.836 65 G HN 0.685 nan 8.290 nan 0.000 0.632 66 R N 0.655 120.990 120.500 -0.274 0.000 2.896 66 R HA 0.742 5.083 4.340 0.000 0.000 0.283 66 R C 0.942 177.266 176.300 0.041 0.000 1.201 66 R CA 0.125 56.141 56.100 -0.141 0.000 1.178 66 R CB 0.274 30.534 30.300 -0.066 0.000 1.152 66 R HN 1.470 nan 8.270 nan 0.000 0.590 67 G N -1.015 107.886 108.800 0.168 0.000 2.975 67 G HA2 0.292 4.252 3.960 0.000 0.000 0.291 67 G HA3 0.292 4.252 3.960 0.000 0.000 0.291 67 G C -1.137 173.824 174.900 0.103 0.000 1.334 67 G CA -1.086 44.165 45.100 0.250 0.000 0.843 67 G HN 0.307 nan 8.290 nan 0.000 0.548 68 K N 0.656 121.102 120.400 0.076 0.000 2.513 68 K HA -0.075 4.245 4.320 0.000 0.000 0.275 68 K C 0.223 176.843 176.600 0.033 0.000 1.025 68 K CA 0.473 56.784 56.287 0.041 0.000 1.125 68 K CB 0.555 33.071 32.500 0.027 0.000 0.843 68 K HN 0.499 nan 8.250 nan 0.000 0.486 69 K N 5.601 126.015 120.400 0.023 0.000 2.183 69 K HA 0.142 4.462 4.320 0.000 0.000 0.272 69 K C 0.206 176.826 176.600 0.034 0.000 1.113 69 K CA -0.276 56.022 56.287 0.018 0.000 0.949 69 K CB -0.046 32.459 32.500 0.009 0.000 1.365 69 K HN 0.404 nan 8.250 nan 0.000 0.420 70 I N 3.362 123.964 120.570 0.053 0.000 2.938 70 I HA 0.007 4.177 4.170 0.000 0.000 0.285 70 I C 0.283 176.442 176.117 0.069 0.000 1.182 70 I CA -0.184 61.154 61.300 0.062 0.000 1.388 70 I CB 0.454 38.504 38.000 0.083 0.000 1.390 70 I HN 0.474 nan 8.210 nan 0.000 0.600 71 L N 5.785 127.040 121.223 0.053 0.000 2.377 71 L HA 0.416 4.756 4.340 0.000 0.000 0.270 71 L C -0.368 176.527 176.870 0.042 0.000 0.991 71 L CA -0.751 54.117 54.840 0.047 0.000 0.851 71 L CB 1.485 43.561 42.059 0.028 0.000 1.218 71 L HN 0.482 nan 8.230 nan 0.000 0.420 72 V N 2.396 122.339 119.914 0.047 0.000 2.785 72 V HA 0.868 4.988 4.120 0.000 0.000 0.300 72 V C -0.101 176.008 176.094 0.025 0.000 1.062 72 V CA 0.019 62.339 62.300 0.033 0.000 1.029 72 V CB 1.637 33.474 31.823 0.023 0.000 1.024 72 V HN 0.872 nan 8.190 nan 0.000 0.477 73 S N 2.637 118.353 115.700 0.027 0.000 2.584 73 S HA 0.518 4.988 4.470 0.000 0.000 0.282 73 S C -1.060 173.570 174.600 0.049 0.000 1.138 73 S CA -1.081 57.132 58.200 0.021 0.000 0.987 73 S CB 0.751 63.956 63.200 0.008 0.000 1.137 73 S HN 0.925 nan 8.310 nan 0.000 0.457 74 K N 1.859 122.287 120.400 0.046 0.000 2.098 74 K HA 0.746 5.066 4.320 0.000 0.000 0.258 74 K C -1.314 175.377 176.600 0.152 0.000 0.973 74 K CA -0.768 55.585 56.287 0.110 0.000 0.898 74 K CB 1.479 34.074 32.500 0.158 0.000 1.057 74 K HN 0.693 nan 8.250 nan 0.000 0.447 75 F N 1.434 121.416 119.950 0.053 0.000 2.722 75 F HA 0.297 4.824 4.527 0.000 0.000 0.336 75 F C -1.509 174.379 175.800 0.147 0.000 1.216 75 F CA -0.760 57.272 58.000 0.052 0.000 1.065 75 F CB 1.228 40.231 39.000 0.005 0.000 1.325 75 F HN 0.272 nan 8.300 nan 0.000 0.524 76 K N 4.937 125.149 120.400 -0.314 0.000 2.164 76 K HA 0.804 5.124 4.320 0.000 0.000 0.258 76 K C -0.267 175.882 176.600 -0.753 0.000 0.951 76 K CA -0.843 55.174 56.287 -0.450 0.000 0.844 76 K CB 2.024 34.462 32.500 -0.103 0.000 1.099 76 K HN 0.661 nan 8.250 nan 0.000 0.435 77 A N 1.708 124.153 122.820 -0.624 0.000 2.249 77 A HA 0.199 4.519 4.320 0.000 0.000 0.281 77 A C 0.288 177.795 177.584 -0.128 0.000 1.127 77 A CA 0.065 51.874 52.037 -0.380 0.000 0.833 77 A CB -0.020 18.855 19.000 -0.209 0.000 1.140 77 A HN 0.909 nan 8.150 nan 0.000 0.502 78 K N -2.734 117.652 120.400 -0.024 0.000 2.927 78 K HA -0.154 4.166 4.320 0.000 0.000 0.265 78 K C -0.861 175.745 176.600 0.010 0.000 1.037 78 K CA 1.553 57.844 56.287 0.005 0.000 0.783 78 K CB -2.171 30.323 32.500 -0.010 0.000 1.211 78 K HN 0.654 nan 8.250 nan 0.000 0.470 79 V N 2.050 121.979 119.914 0.024 0.000 2.752 79 V HA 0.078 4.198 4.120 0.000 0.000 0.302 79 V C -0.718 175.446 176.094 0.117 0.000 1.133 79 V CA -0.764 61.565 62.300 0.049 0.000 0.919 79 V CB 1.909 33.741 31.823 0.015 0.000 1.026 79 V HN 0.360 nan 8.190 nan 0.000 0.429 80 Q N 3.982 123.854 119.800 0.119 0.000 3.025 80 Q HA 0.152 4.492 4.340 0.000 0.000 0.251 80 Q C -0.704 175.411 176.000 0.192 0.000 1.348 80 Q CA 0.587 56.474 55.803 0.141 0.000 0.906 80 Q CB -0.781 28.014 28.738 0.094 0.000 1.764 80 Q HN 0.696 nan 8.270 nan 0.000 0.535 81 Y N 0.908 121.258 120.300 0.085 0.000 2.327 81 Y HA 0.547 5.097 4.550 0.000 0.000 0.325 81 Y C -1.167 174.821 175.900 0.147 0.000 0.999 81 Y CA -1.056 57.088 58.100 0.074 0.000 1.195 81 Y CB 1.192 39.665 38.460 0.022 0.000 1.132 81 Y HN 0.323 nan 8.280 nan 0.000 0.455 82 R N 5.629 125.877 120.500 -0.420 0.000 2.533 82 R HA 0.571 4.911 4.340 0.000 0.000 0.288 82 R C -1.344 174.723 176.300 -0.388 0.000 1.039 82 R CA -1.105 54.803 56.100 -0.319 0.000 0.909 82 R CB 1.814 32.078 30.300 -0.059 0.000 1.195 82 R HN 0.513 nan 8.270 nan 0.000 0.438 83 R N 2.050 122.333 120.500 -0.361 0.000 2.561 83 R HA 0.344 4.684 4.340 0.000 0.000 0.297 83 R C -0.786 175.457 176.300 -0.094 0.000 0.969 83 R CA -0.838 55.135 56.100 -0.212 0.000 0.879 83 R CB 2.140 32.322 30.300 -0.197 0.000 1.178 83 R HN 0.491 nan 8.270 nan 0.000 0.445 84 K N 2.432 122.797 120.400 -0.058 0.000 2.579 84 K HA 0.241 4.561 4.320 0.000 0.000 0.225 84 K C -0.949 175.647 176.600 -0.006 0.000 0.992 84 K CA -0.298 55.972 56.287 -0.028 0.000 1.018 84 K CB 0.838 33.318 32.500 -0.033 0.000 1.249 84 K HN 0.351 nan 8.250 nan 0.000 0.489 85 K N 1.911 122.316 120.400 0.009 0.000 2.265 85 K HA 0.382 4.702 4.320 0.000 0.000 0.267 85 K C -0.404 176.227 176.600 0.051 0.000 0.994 85 K CA -0.598 55.707 56.287 0.029 0.000 0.860 85 K CB 1.523 34.041 32.500 0.030 0.000 1.099 85 K HN 0.645 nan 8.250 nan 0.000 0.448 86 G N 2.379 111.214 108.800 0.059 0.000 2.356 86 G HA2 0.300 4.260 3.960 0.000 0.000 0.298 86 G HA3 0.300 4.260 3.960 0.000 0.000 0.298 86 G C -1.440 173.541 174.900 0.134 0.000 1.145 86 G CA -0.085 45.060 45.100 0.075 0.000 0.850 86 G HN 0.738 nan 8.290 nan 0.000 0.487 87 H N 0.574 119.655 119.070 0.018 0.000 2.974 87 H HA 0.677 5.233 4.556 0.000 0.000 0.366 87 H C -0.652 174.693 175.328 0.028 0.000 1.155 87 H CA -0.919 55.143 56.048 0.023 0.000 1.186 87 H CB 1.501 31.277 29.762 0.024 0.000 1.799 87 H HN 0.697 nan 8.280 nan 0.000 0.541 88 R N 2.477 122.661 120.500 -0.526 0.000 2.604 88 R HA 0.451 4.791 4.340 0.000 0.000 0.281 88 R C -1.519 174.553 176.300 -0.380 0.000 1.020 88 R CA -1.123 54.802 56.100 -0.292 0.000 0.899 88 R CB 1.202 31.429 30.300 -0.121 0.000 1.205 88 R HN 0.437 nan 8.270 nan 0.000 0.450 89 Q N 3.053 122.781 119.800 -0.119 0.000 2.241 89 Q HA 0.550 4.890 4.340 0.000 0.000 0.254 89 Q C -2.221 173.820 176.000 0.067 0.000 0.917 89 Q CA -2.010 53.789 55.803 -0.007 0.000 0.919 89 Q CB 1.583 30.386 28.738 0.109 0.000 1.237 89 Q HN 0.602 nan 8.270 nan 0.000 0.434 90 P HA 0.327 nan 4.420 nan 0.000 0.281 90 P C -1.610 175.761 177.300 0.119 0.000 1.264 90 P CA -0.278 62.830 63.100 0.014 0.000 0.824 90 P CB 0.890 32.581 31.700 -0.015 0.000 1.092 91 Y N -3.019 117.291 120.300 0.016 0.000 2.764 91 Y HA 0.734 5.284 4.550 0.000 0.000 0.331 91 Y C -1.119 174.727 175.900 -0.090 0.000 1.280 91 Y CA -1.067 57.022 58.100 -0.017 0.000 1.065 91 Y CB 0.392 38.841 38.460 -0.019 0.000 1.319 91 Y HN 0.505 nan 8.280 nan 0.000 0.453 92 T N -1.900 112.726 114.554 0.121 0.000 2.893 92 T HA 0.482 4.832 4.350 0.000 0.000 0.291 92 T C -0.858 173.917 174.700 0.124 0.000 1.028 92 T CA -0.971 61.073 62.100 -0.093 0.000 0.995 92 T CB 1.920 70.603 68.868 -0.309 0.000 1.051 92 T HN 0.690 nan 8.240 nan 0.000 0.470 93 E N 2.048 122.294 120.200 0.078 0.000 2.232 93 E HA 0.221 4.571 4.350 0.000 0.000 0.296 93 E C -0.213 176.401 176.600 0.023 0.000 1.372 93 E CA -0.304 56.148 56.400 0.087 0.000 1.527 93 E CB -0.215 29.548 29.700 0.105 0.000 1.424 93 E HN 0.506 nan 8.360 nan 0.000 0.485 94 L N 2.452 123.682 121.223 0.012 0.000 2.774 94 L HA -0.021 4.319 4.340 0.000 0.000 0.279 94 L C 0.305 177.179 176.870 0.007 0.000 1.137 94 L CA 0.175 55.020 54.840 0.008 0.000 1.021 94 L CB -0.308 41.765 42.059 0.023 0.000 1.366 94 L HN 0.388 nan 8.230 nan 0.000 0.471 95 L N 5.336 126.562 121.223 0.006 0.000 2.342 95 L HA 0.245 4.585 4.340 0.000 0.000 0.285 95 L C 0.449 177.321 176.870 0.003 0.000 1.095 95 L CA -0.595 54.247 54.840 0.002 0.000 0.843 95 L CB 0.233 42.294 42.059 0.003 0.000 1.201 95 L HN 0.382 nan 8.230 nan 0.000 0.445 96 I N 5.649 126.220 120.570 0.001 0.000 2.775 96 I HA -0.055 4.115 4.170 0.000 0.000 0.290 96 I C 0.787 176.903 176.117 -0.003 0.000 1.203 96 I CA 0.600 61.902 61.300 0.003 0.000 1.433 96 I CB 0.419 38.418 38.000 -0.001 0.000 1.354 96 I HN 0.763 nan 8.210 nan 0.000 0.579 97 K N 3.810 124.210 120.400 0.000 0.000 2.830 97 K HA 0.209 4.529 4.320 0.000 0.000 0.250 97 K C -0.100 176.497 176.600 -0.005 0.000 1.395 97 K CA -0.020 56.266 56.287 -0.003 0.000 0.886 97 K CB -0.178 32.323 32.500 0.001 0.000 1.889 97 K HN 0.409 nan 8.250 nan 0.000 0.368 98 E N 2.327 122.526 120.200 -0.001 0.000 2.227 98 E HA 0.177 4.527 4.350 0.000 0.000 0.282 98 E C -0.115 176.485 176.600 -0.000 0.000 1.015 98 E CA -0.132 56.267 56.400 -0.001 0.000 0.823 98 E CB 0.681 30.382 29.700 0.001 0.000 1.081 98 E HN 0.277 nan 8.360 nan 0.000 0.396 99 I N 2.105 122.673 120.570 -0.004 0.000 3.158 99 I HA 0.283 4.453 4.170 0.000 0.000 0.344 99 I C -0.574 175.543 176.117 0.001 0.000 1.459 99 I CA -0.662 60.638 61.300 -0.001 0.000 0.956 99 I CB -0.287 37.707 38.000 -0.010 0.000 1.793 99 I HN 0.360 nan 8.210 nan 0.000 0.522 100 R N 0.879 121.380 120.500 0.003 0.000 2.242 100 R HA 0.635 4.975 4.340 0.000 0.000 0.334 100 R C 0.320 176.624 176.300 0.006 0.000 1.071 100 R CA -0.206 55.896 56.100 0.004 0.000 0.922 100 R CB 0.421 30.722 30.300 0.003 0.000 1.023 100 R HN 0.336 nan 8.270 nan 0.000 0.458 101 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