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 1vsa_1_P 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 0.000 176.469 176.300 0.281 0.000 1.140 1 M CA 0.000 55.449 55.300 0.249 0.000 0.988 1 M CB 0.000 32.696 32.600 0.160 0.000 1.302 2 F N 1.360 121.316 119.950 0.010 0.000 2.234 2 F HA 0.900 5.427 4.527 -0.000 0.000 0.292 2 F C 0.767 176.576 175.800 0.015 0.000 1.187 2 F CA 0.154 58.162 58.000 0.013 0.000 1.128 2 F CB 0.629 39.638 39.000 0.015 0.000 1.507 2 F HN 0.673 nan 8.300 nan 0.000 0.512 3 A N -0.155 122.800 122.820 0.225 0.000 2.549 3 A HA 0.719 5.039 4.320 -0.000 0.000 0.291 3 A C -1.695 175.957 177.584 0.114 0.000 1.034 3 A CA -0.591 51.522 52.037 0.127 0.000 0.655 3 A CB 0.868 19.914 19.000 0.078 0.000 1.299 3 A HN 0.542 nan 8.150 nan 0.000 0.427 4 I N 0.312 120.933 120.570 0.085 0.000 2.775 4 I HA 0.664 4.834 4.170 -0.000 0.000 0.295 4 I C -0.135 176.016 176.117 0.057 0.000 1.287 4 I CA -0.664 60.682 61.300 0.078 0.000 1.029 4 I CB 2.093 40.138 38.000 0.075 0.000 1.282 4 I HN 0.964 nan 8.210 nan 0.000 0.426 5 V N 4.708 124.658 119.914 0.059 0.000 5.814 5 V HA 0.607 4.727 4.120 -0.000 0.000 0.316 5 V C -1.812 174.301 176.094 0.032 0.000 1.698 5 V CA 0.244 62.569 62.300 0.042 0.000 0.748 5 V CB 1.994 33.845 31.823 0.047 0.000 1.374 5 V HN 0.976 nan 8.190 nan 0.000 0.419 6 K N -0.384 120.043 120.400 0.044 0.000 2.756 6 K HA 0.540 4.860 4.320 -0.000 0.000 0.286 6 K C -1.499 175.146 176.600 0.075 0.000 1.029 6 K CA 0.096 56.395 56.287 0.020 0.000 0.791 6 K CB 1.257 33.734 32.500 -0.038 0.000 1.481 6 K HN 0.716 nan 8.250 nan 0.000 0.360 7 T N -0.121 114.471 114.554 0.063 0.000 3.446 7 T HA 0.434 4.784 4.350 -0.000 0.000 0.274 7 T C -0.490 174.250 174.700 0.067 0.000 0.834 7 T CA 0.462 62.619 62.100 0.095 0.000 1.479 7 T CB -0.505 68.468 68.868 0.175 0.000 0.880 7 T HN 1.526 nan 8.240 nan 0.000 0.567 8 G N 1.827 110.647 108.800 0.034 0.000 2.686 8 G HA2 0.256 4.216 3.960 -0.000 0.000 0.211 8 G HA3 0.256 4.216 3.960 -0.000 0.000 0.211 8 G C 1.032 175.940 174.900 0.013 0.000 0.829 8 G CA 0.442 45.559 45.100 0.027 0.000 0.993 8 G HN 2.027 nan 8.290 nan 0.000 0.330 9 G N 0.976 109.770 108.800 -0.010 0.000 2.421 9 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.300 9 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.300 9 G C 0.274 175.136 174.900 -0.063 0.000 0.974 9 G CA 1.281 46.364 45.100 -0.029 0.000 1.062 9 G HN 1.586 nan 8.290 nan 0.000 0.514 10 K N 0.036 120.358 120.400 -0.130 0.000 2.633 10 K HA 0.078 4.398 4.320 -0.000 0.000 0.320 10 K C 0.072 176.319 176.600 -0.587 0.000 1.312 10 K CA -0.471 55.623 56.287 -0.322 0.000 1.081 10 K CB 0.723 33.115 32.500 -0.180 0.000 1.406 10 K HN 0.572 nan 8.250 nan 0.000 0.519 11 Q N 2.675 122.181 119.800 -0.490 0.000 2.293 11 Q HA 0.274 4.614 4.340 -0.000 0.000 0.263 11 Q C -0.776 174.927 176.000 -0.495 0.000 1.002 11 Q CA -0.043 55.534 55.803 -0.377 0.000 0.910 11 Q CB 0.459 29.098 28.738 -0.165 0.000 1.185 11 Q HN 0.283 nan 8.270 nan 0.000 0.401 12 Y N 1.265 121.576 120.300 0.018 0.000 2.630 12 Y HA 0.600 5.150 4.550 -0.000 0.000 0.337 12 Y C 0.143 176.057 175.900 0.023 0.000 1.051 12 Y CA -1.080 57.030 58.100 0.018 0.000 1.121 12 Y CB 1.419 39.883 38.460 0.008 0.000 1.299 12 Y HN 0.694 nan 8.280 nan 0.000 0.498 13 R N 0.178 120.815 120.500 0.228 0.000 2.831 13 R HA 0.907 5.247 4.340 -0.000 0.000 0.266 13 R C -1.216 175.124 176.300 0.068 0.000 1.051 13 R CA -0.723 55.460 56.100 0.138 0.000 0.943 13 R CB 0.695 31.091 30.300 0.160 0.000 1.228 13 R HN 0.711 nan 8.270 nan 0.000 0.467 14 V N -3.802 116.113 119.914 0.003 0.000 3.987 14 V HA 0.596 4.716 4.120 -0.000 0.000 0.314 14 V C -0.024 175.913 176.094 -0.262 0.000 1.610 14 V CA -0.253 61.984 62.300 -0.106 0.000 0.898 14 V CB 1.243 33.021 31.823 -0.074 0.000 1.081 14 V HN 0.858 nan 8.190 nan 0.000 0.476 15 E N 0.102 120.167 120.200 -0.227 0.000 3.529 15 E HA 0.269 4.619 4.350 -0.000 0.000 0.268 15 E C -1.959 174.565 176.600 -0.127 0.000 1.217 15 E CA 0.396 56.635 56.400 -0.269 0.000 1.787 15 E CB -0.160 29.308 29.700 -0.386 0.000 2.123 15 E HN 0.634 nan 8.360 nan 0.000 0.855 16 P HA 0.223 nan 4.420 nan 0.000 0.179 16 P C -0.035 177.233 177.300 -0.053 0.000 1.067 16 P CA 0.669 63.731 63.100 -0.063 0.000 0.827 16 P CB 0.488 32.153 31.700 -0.058 0.000 0.729 17 G N 1.047 109.815 108.800 -0.053 0.000 4.566 17 G HA2 0.525 4.485 3.960 -0.000 0.000 0.307 17 G HA3 0.525 4.485 3.960 -0.000 0.000 0.307 17 G C -0.573 174.294 174.900 -0.055 0.000 1.383 17 G CA -0.123 44.950 45.100 -0.047 0.000 0.910 17 G HN 0.006 nan 8.290 nan 0.000 0.538 18 L N 0.197 121.378 121.223 -0.070 0.000 2.331 18 L HA 0.927 5.267 4.340 -0.000 0.000 0.268 18 L C -0.027 176.792 176.870 -0.085 0.000 1.015 18 L CA -1.502 53.294 54.840 -0.074 0.000 0.807 18 L CB 1.434 43.442 42.059 -0.084 0.000 1.293 18 L HN 0.391 nan 8.230 nan 0.000 0.451 19 K N 0.015 120.362 120.400 -0.087 0.000 2.712 19 K HA 0.553 4.873 4.320 -0.000 0.000 0.274 19 K C -1.600 174.944 176.600 -0.094 0.000 1.025 19 K CA -0.228 55.996 56.287 -0.105 0.000 0.904 19 K CB 0.602 33.042 32.500 -0.100 0.000 1.392 19 K HN 0.317 nan 8.250 nan 0.000 0.392 20 L N 1.518 122.673 121.223 -0.113 0.000 3.358 20 L HA 0.601 4.941 4.340 -0.000 0.000 0.169 20 L C -0.049 176.770 176.870 -0.087 0.000 1.158 20 L CA -0.055 54.732 54.840 -0.088 0.000 0.861 20 L CB 0.010 42.021 42.059 -0.080 0.000 1.597 20 L HN 0.663 nan 8.230 nan 0.000 0.580 21 R N -1.307 119.129 120.500 -0.107 0.000 2.766 21 R HA 0.768 5.108 4.340 -0.000 0.000 0.270 21 R C -1.606 174.639 176.300 -0.091 0.000 1.035 21 R CA -0.632 55.424 56.100 -0.073 0.000 0.911 21 R CB 2.872 33.165 30.300 -0.012 0.000 1.243 21 R HN -0.178 nan 8.270 nan 0.000 0.460 22 V N 2.315 122.224 119.914 -0.010 0.000 5.650 22 V HA 0.013 4.133 4.120 -0.000 0.000 0.365 22 V C -1.512 174.628 176.094 0.077 0.000 1.221 22 V CA 0.389 62.731 62.300 0.070 0.000 2.052 22 V CB -0.719 31.127 31.823 0.038 0.000 0.128 22 V HN 0.980 nan 8.190 nan 0.000 0.459 23 E N 0.728 120.967 120.200 0.066 0.000 5.952 23 E HA -0.235 4.115 4.350 -0.000 0.000 0.178 23 E C -0.447 176.110 176.600 -0.071 0.000 1.486 23 E CA 1.298 57.668 56.400 -0.049 0.000 2.534 23 E CB -0.733 29.007 29.700 0.066 0.000 1.952 23 E HN 0.640 nan 8.360 nan 0.000 0.448 24 K N 0.505 120.857 120.400 -0.080 0.000 2.318 24 K HA 0.690 5.010 4.320 -0.000 0.000 0.249 24 K C -1.507 175.080 176.600 -0.021 0.000 0.942 24 K CA -0.989 55.263 56.287 -0.058 0.000 0.808 24 K CB 0.943 33.394 32.500 -0.081 0.000 1.189 24 K HN 0.473 nan 8.250 nan 0.000 0.428 25 L N 2.290 123.509 121.223 -0.007 0.000 2.493 25 L HA 0.307 4.647 4.340 -0.000 0.000 0.265 25 L C -0.324 176.561 176.870 0.026 0.000 0.954 25 L CA -0.800 54.048 54.840 0.013 0.000 0.844 25 L CB 1.587 43.660 42.059 0.023 0.000 1.302 25 L HN 0.572 nan 8.230 nan 0.000 0.405 26 D N 2.670 123.084 120.400 0.023 0.000 2.515 26 D HA 0.304 4.944 4.640 -0.000 0.000 0.230 26 D C 0.686 177.011 176.300 0.042 0.000 1.181 26 D CA 1.555 55.570 54.000 0.025 0.000 0.875 26 D CB 0.840 41.649 40.800 0.016 0.000 1.213 26 D HN 0.954 nan 8.370 nan 0.000 0.478 27 A N 1.628 124.466 122.820 0.029 0.000 3.642 27 A HA 0.039 4.359 4.320 -0.000 0.000 0.191 27 A C 0.501 178.088 177.584 0.005 0.000 2.149 27 A CA 0.524 52.571 52.037 0.016 0.000 1.726 27 A CB -2.036 16.986 19.000 0.036 0.000 0.331 27 A HN 0.820 nan 8.150 nan 0.000 0.749 28 E N -2.425 117.778 120.200 0.004 0.000 5.391 28 E HA -0.196 4.154 4.350 -0.000 0.000 0.186 28 E C -2.183 174.430 176.600 0.023 0.000 1.508 28 E CA 0.499 56.900 56.400 0.001 0.000 2.573 28 E CB -2.070 27.619 29.700 -0.017 0.000 2.040 28 E HN 0.387 nan 8.360 nan 0.000 0.432 29 P HA 0.116 nan 4.420 nan 0.000 0.300 29 P C 0.550 177.892 177.300 0.071 0.000 1.294 29 P CA 0.561 63.682 63.100 0.036 0.000 0.757 29 P CB -0.003 31.706 31.700 0.014 0.000 1.377 30 G N -0.936 107.914 108.800 0.084 0.000 3.574 30 G HA2 0.271 4.231 3.960 -0.000 0.000 0.262 30 G HA3 0.271 4.231 3.960 -0.000 0.000 0.262 30 G C 0.753 175.686 174.900 0.054 0.000 1.231 30 G CA 0.292 45.483 45.100 0.152 0.000 1.608 30 G HN 0.496 nan 8.290 nan 0.000 0.628 31 A N -0.038 122.763 122.820 -0.032 0.000 2.308 31 A HA 0.434 4.754 4.320 -0.000 0.000 0.217 31 A C 1.235 178.745 177.584 -0.122 0.000 1.216 31 A CA 0.377 52.380 52.037 -0.057 0.000 0.864 31 A CB 0.322 19.292 19.000 -0.049 0.000 0.902 31 A HN 0.325 nan 8.150 nan 0.000 0.499 32 T N -1.117 113.269 114.554 -0.280 0.000 2.940 32 T HA 0.492 4.842 4.350 -0.000 0.000 0.288 32 T C -0.401 174.092 174.700 -0.345 0.000 1.045 32 T CA -0.407 61.458 62.100 -0.392 0.000 1.018 32 T CB 1.926 70.474 68.868 -0.534 0.000 1.151 32 T HN -0.083 nan 8.240 nan 0.000 0.529 33 V N 2.202 122.030 119.914 -0.143 0.000 2.233 33 V HA 0.276 4.396 4.120 -0.000 0.000 0.261 33 V C -0.076 176.087 176.094 0.115 0.000 1.076 33 V CA -0.697 61.644 62.300 0.068 0.000 1.001 33 V CB 0.087 31.931 31.823 0.034 0.000 1.206 33 V HN 0.690 nan 8.190 nan 0.000 0.468 34 E N 3.741 124.138 120.200 0.329 0.000 2.349 34 E HA 0.690 5.040 4.350 -0.000 0.000 0.265 34 E C -0.340 176.359 176.600 0.166 0.000 1.064 34 E CA -0.232 56.337 56.400 0.282 0.000 0.886 34 E CB 2.183 32.150 29.700 0.446 0.000 1.036 34 E HN 0.647 nan 8.360 nan 0.000 0.413 35 L N -0.340 120.940 121.223 0.096 0.000 2.611 35 L HA 0.605 4.945 4.340 -0.000 0.000 0.260 35 L C -2.915 173.983 176.870 0.046 0.000 0.924 35 L CA -1.457 53.419 54.840 0.060 0.000 0.901 35 L CB 2.378 44.466 42.059 0.049 0.000 1.369 35 L HN 0.295 nan 8.230 nan 0.000 0.415 36 P HA 0.512 nan 4.420 nan 0.000 0.348 36 P C -0.105 177.213 177.300 0.030 0.000 1.286 36 P CA -0.323 62.798 63.100 0.035 0.000 0.781 36 P CB 1.243 32.965 31.700 0.037 0.000 1.688 37 V N -2.079 117.852 119.914 0.028 0.000 3.859 37 V HA 0.647 4.767 4.120 -0.000 0.000 0.277 37 V C 0.577 176.687 176.094 0.027 0.000 1.173 37 V CA -0.203 62.112 62.300 0.024 0.000 0.872 37 V CB -0.553 31.282 31.823 0.020 0.000 1.240 37 V HN 0.616 nan 8.190 nan 0.000 0.437 38 L N -3.334 117.904 121.223 0.023 0.000 2.834 38 L HA 0.746 5.086 4.340 -0.000 0.000 0.277 38 L C -0.402 176.481 176.870 0.020 0.000 0.944 38 L CA -0.260 54.596 54.840 0.026 0.000 1.065 38 L CB 0.367 42.443 42.059 0.029 0.000 1.623 38 L HN 0.641 nan 8.230 nan 0.000 0.347 39 L N -2.269 118.967 121.223 0.022 0.000 3.705 39 L HA 0.465 4.805 4.340 -0.000 0.000 0.382 39 L C 0.611 177.491 176.870 0.017 0.000 0.971 39 L CA 0.357 55.207 54.840 0.017 0.000 1.566 39 L CB -0.081 41.985 42.059 0.013 0.000 2.300 39 L HN 0.698 nan 8.230 nan 0.000 0.609 40 L N -0.534 120.703 121.223 0.023 0.000 2.692 40 L HA 0.733 5.073 4.340 -0.000 0.000 0.175 40 L C 1.003 177.889 176.870 0.026 0.000 1.112 40 L CA 1.452 56.304 54.840 0.021 0.000 0.908 40 L CB 0.836 42.905 42.059 0.017 0.000 1.672 40 L HN 0.489 nan 8.230 nan 0.000 0.500 41 G N 0.325 109.148 108.800 0.039 0.000 2.222 41 G HA2 0.102 4.062 3.960 -0.000 0.000 0.218 41 G HA3 0.102 4.062 3.960 -0.000 0.000 0.218 41 G C 0.386 175.325 174.900 0.064 0.000 1.450 41 G CA 0.026 45.157 45.100 0.050 0.000 1.361 41 G HN 1.349 nan 8.290 nan 0.000 0.474 42 G N 0.231 109.053 108.800 0.037 0.000 3.391 42 G HA2 0.523 4.483 3.960 -0.000 0.000 0.257 42 G HA3 0.523 4.483 3.960 -0.000 0.000 0.257 42 G C -0.418 174.468 174.900 -0.023 0.000 3.853 42 G CA 0.756 45.862 45.100 0.010 0.000 0.453 42 G HN 1.050 nan 8.290 nan 0.000 0.287 43 E N 1.706 121.883 120.200 -0.037 0.000 2.786 43 E HA 0.130 4.480 4.350 -0.000 0.000 0.229 43 E C 0.448 177.016 176.600 -0.053 0.000 1.181 43 E CA 0.911 57.288 56.400 -0.038 0.000 0.945 43 E CB 0.068 29.744 29.700 -0.040 0.000 1.004 43 E HN 0.560 nan 8.360 nan 0.000 0.515 44 K N 1.266 121.647 120.400 -0.032 0.000 2.398 44 K HA 0.007 4.327 4.320 -0.000 0.000 0.264 44 K C 1.176 177.772 176.600 -0.005 0.000 0.766 44 K CA 0.194 56.464 56.287 -0.029 0.000 0.607 44 K CB -0.163 32.311 32.500 -0.044 0.000 1.312 44 K HN 0.271 nan 8.250 nan 0.000 0.334 45 T N -1.159 113.398 114.554 0.005 0.000 2.736 45 T HA -0.159 4.191 4.350 -0.000 0.000 0.265 45 T C 0.816 175.525 174.700 0.014 0.000 1.031 45 T CA 1.794 63.902 62.100 0.013 0.000 1.155 45 T CB -0.450 68.432 68.868 0.024 0.000 0.849 45 T HN 0.116 nan 8.240 nan 0.000 0.471 46 V N 1.344 121.269 119.914 0.018 0.000 2.558 46 V HA 0.766 4.886 4.120 -0.000 0.000 0.261 46 V C -0.135 175.969 176.094 0.017 0.000 0.958 46 V CA -0.105 62.206 62.300 0.018 0.000 0.852 46 V CB 0.642 32.480 31.823 0.025 0.000 1.067 46 V HN 0.483 nan 8.190 nan 0.000 0.468 47 V N 2.593 122.513 119.914 0.010 0.000 3.701 47 V HA 0.563 4.683 4.120 -0.000 0.000 0.322 47 V C 0.497 176.592 176.094 0.002 0.000 2.048 47 V CA 0.670 62.975 62.300 0.008 0.000 0.956 47 V CB 0.804 32.634 31.823 0.013 0.000 0.943 47 V HN 1.686 nan 8.190 nan 0.000 0.453 48 G N 0.933 109.733 108.800 -0.001 0.000 2.245 48 G HA2 0.215 4.175 3.960 -0.000 0.000 0.130 48 G HA3 0.215 4.175 3.960 -0.000 0.000 0.130 48 G C -0.159 174.740 174.900 -0.002 0.000 1.040 48 G CA 0.408 45.505 45.100 -0.005 0.000 0.713 48 G HN 1.546 nan 8.290 nan 0.000 0.488 49 T N 0.419 114.973 114.554 0.001 0.000 3.548 49 T HA 0.595 4.945 4.350 -0.000 0.000 0.329 49 T C -1.753 172.950 174.700 0.005 0.000 0.960 49 T CA -0.113 61.988 62.100 0.002 0.000 1.041 49 T CB 3.250 72.120 68.868 0.004 0.000 1.065 49 T HN 0.135 nan 8.240 nan 0.000 0.459 50 P HA 0.504 nan 4.420 nan 0.000 0.187 50 P C 0.007 177.310 177.300 0.005 0.000 1.067 50 P CA 0.277 63.380 63.100 0.005 0.000 0.882 50 P CB 0.362 32.064 31.700 0.003 0.000 0.734 51 V N -1.705 118.211 119.914 0.003 0.000 1.507 51 V HA -0.206 3.914 4.120 -0.000 0.000 0.212 51 V C 0.751 176.847 176.094 0.003 0.000 0.759 51 V CA 0.202 62.503 62.300 0.002 0.000 2.986 51 V CB -2.386 29.439 31.823 0.003 0.000 0.915 51 V HN 0.396 nan 8.190 nan 0.000 0.194 52 V N -0.384 119.531 119.914 0.003 0.000 2.450 52 V HA 0.481 4.601 4.120 -0.000 0.000 0.264 52 V C 0.725 176.822 176.094 0.004 0.000 0.996 52 V CA 1.597 63.899 62.300 0.003 0.000 1.138 52 V CB -0.266 31.559 31.823 0.002 0.000 1.051 52 V HN 1.878 nan 8.190 nan 0.000 0.470 53 E N 4.715 124.918 120.200 0.004 0.000 3.397 53 E HA -0.258 4.092 4.350 -0.000 0.000 0.365 53 E C 1.461 178.066 176.600 0.008 0.000 1.403 53 E CA 3.148 59.552 56.400 0.006 0.000 1.492 53 E CB -1.792 27.912 29.700 0.006 0.000 1.589 53 E HN 2.365 nan 8.360 nan 0.000 0.428 54 G N -0.896 107.909 108.800 0.009 0.000 2.313 54 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.215 54 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.215 54 G C 1.078 175.985 174.900 0.012 0.000 1.023 54 G CA 1.224 46.330 45.100 0.011 0.000 0.626 54 G HN 1.483 nan 8.290 nan 0.000 0.503 55 A N 0.981 123.809 122.820 0.013 0.000 2.247 55 A HA 0.514 4.834 4.320 -0.000 0.000 0.205 55 A C 1.484 179.076 177.584 0.013 0.000 1.261 55 A CA 1.675 53.720 52.037 0.014 0.000 0.853 55 A CB -0.813 18.196 19.000 0.015 0.000 0.793 55 A HN 1.888 nan 8.150 nan 0.000 0.487 56 S N -0.380 115.326 115.700 0.011 0.000 2.422 56 S HA 0.377 4.847 4.470 -0.000 0.000 0.283 56 S C 0.487 175.093 174.600 0.010 0.000 1.163 56 S CA 0.142 58.348 58.200 0.010 0.000 1.054 56 S CB 0.325 63.530 63.200 0.008 0.000 0.967 56 S HN 1.171 nan 8.310 nan 0.000 0.499 57 V N 1.525 121.445 119.914 0.010 0.000 4.868 57 V HA -0.181 3.939 4.120 -0.000 0.000 0.274 57 V C -0.116 175.985 176.094 0.012 0.000 0.450 57 V CA 1.148 63.454 62.300 0.010 0.000 0.773 57 V CB -2.684 29.144 31.823 0.009 0.000 0.704 57 V HN 0.889 nan 8.190 nan 0.000 1.326 58 V N -1.557 118.365 119.914 0.014 0.000 2.817 58 V HA 0.934 5.054 4.120 -0.000 0.000 0.303 58 V C 0.107 176.212 176.094 0.018 0.000 1.151 58 V CA 0.078 62.388 62.300 0.016 0.000 0.929 58 V CB 1.729 33.562 31.823 0.016 0.000 1.030 58 V HN 0.689 nan 8.190 nan 0.000 0.427 59 A N 3.961 126.793 122.820 0.020 0.000 3.458 59 A HA 1.146 5.466 4.320 -0.000 0.000 0.205 59 A C -1.169 176.430 177.584 0.025 0.000 1.060 59 A CA -0.383 51.667 52.037 0.023 0.000 0.829 59 A CB 1.498 20.512 19.000 0.023 0.000 1.419 59 A HN 1.081 nan 8.150 nan 0.000 0.644 60 E N -0.866 119.350 120.200 0.027 0.000 2.428 60 E HA 0.417 4.767 4.350 -0.000 0.000 0.307 60 E C -1.510 175.106 176.600 0.028 0.000 0.902 60 E CA -0.658 55.758 56.400 0.027 0.000 0.799 60 E CB 0.259 29.976 29.700 0.029 0.000 1.351 60 E HN 0.361 nan 8.360 nan 0.000 0.392 61 V N 4.096 124.025 119.914 0.025 0.000 2.484 61 V HA -0.025 4.095 4.120 -0.000 0.000 0.276 61 V C 0.012 176.122 176.094 0.027 0.000 0.976 61 V CA 0.548 62.865 62.300 0.029 0.000 1.141 61 V CB -0.716 31.121 31.823 0.024 0.000 0.975 61 V HN 0.622 nan 8.190 nan 0.000 0.466 62 L N 6.037 127.282 121.223 0.038 0.000 2.335 62 L HA 0.481 4.821 4.340 -0.000 0.000 0.268 62 L C 1.207 178.097 176.870 0.033 0.000 1.037 62 L CA -0.335 54.511 54.840 0.010 0.000 0.895 62 L CB 0.713 42.766 42.059 -0.011 0.000 1.266 62 L HN 0.686 nan 8.230 nan 0.000 0.439 63 G N 0.215 109.037 108.800 0.036 0.000 2.771 63 G HA2 0.098 4.058 3.960 -0.000 0.000 0.242 63 G HA3 0.098 4.058 3.960 -0.000 0.000 0.242 63 G C -0.125 174.808 174.900 0.054 0.000 1.233 63 G CA 0.071 45.228 45.100 0.095 0.000 0.858 63 G HN 0.578 nan 8.290 nan 0.000 0.591 64 H N -0.566 118.495 119.070 -0.015 0.000 4.873 64 H HA 0.498 5.054 4.556 0.000 0.000 0.150 64 H C 1.619 176.935 175.328 -0.019 0.000 1.395 64 H CA 0.543 56.581 56.048 -0.017 0.000 0.838 64 H CB -0.154 29.600 29.762 -0.014 0.000 1.471 64 H HN 1.136 nan 8.280 nan 0.000 0.374 65 G N 0.812 109.697 108.800 0.141 0.000 2.248 65 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.252 65 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.252 65 G C -0.017 174.902 174.900 0.030 0.000 1.085 65 G CA 0.258 45.391 45.100 0.055 0.000 0.845 65 G HN 0.444 nan 8.290 nan 0.000 0.494 66 R N -0.144 120.387 120.500 0.051 0.000 2.651 66 R HA 0.309 4.649 4.340 -0.000 0.000 0.269 66 R C 1.401 177.700 176.300 -0.001 0.000 0.979 66 R CA 1.982 58.096 56.100 0.022 0.000 1.096 66 R CB -0.000 30.325 30.300 0.041 0.000 0.927 66 R HN 1.297 nan 8.270 nan 0.000 0.430 67 G N 2.754 111.545 108.800 -0.015 0.000 5.580 67 G HA2 0.032 3.992 3.960 -0.000 0.000 0.197 67 G HA3 0.032 3.992 3.960 -0.000 0.000 0.197 67 G C -1.126 173.756 174.900 -0.029 0.000 0.741 67 G CA -0.306 44.781 45.100 -0.020 0.000 0.692 67 G HN 0.634 nan 8.290 nan 0.000 0.300 68 K N 0.851 121.232 120.400 -0.032 0.000 2.504 68 K HA 0.122 4.442 4.320 -0.000 0.000 0.278 68 K C -0.263 176.309 176.600 -0.048 0.000 1.025 68 K CA 0.262 56.521 56.287 -0.046 0.000 1.093 68 K CB 0.887 33.360 32.500 -0.046 0.000 0.873 68 K HN 0.268 nan 8.250 nan 0.000 0.483 69 K N 3.954 124.318 120.400 -0.059 0.000 2.375 69 K HA 0.326 4.646 4.320 -0.000 0.000 0.249 69 K C -1.140 175.418 176.600 -0.069 0.000 0.942 69 K CA -0.932 55.324 56.287 -0.052 0.000 0.806 69 K CB 1.639 34.117 32.500 -0.037 0.000 1.227 69 K HN 0.780 nan 8.250 nan 0.000 0.430 70 I N 6.447 126.984 120.570 -0.056 0.000 2.301 70 I HA 0.064 4.234 4.170 -0.000 0.000 0.292 70 I C -0.128 175.969 176.117 -0.034 0.000 1.046 70 I CA -0.757 60.508 61.300 -0.059 0.000 1.282 70 I CB 0.291 38.261 38.000 -0.050 0.000 1.409 70 I HN 0.624 nan 8.210 nan 0.000 0.484 71 L N 7.838 129.047 121.223 -0.023 0.000 2.788 71 L HA 0.525 4.865 4.340 -0.000 0.000 0.151 71 L C 0.216 177.101 176.870 0.025 0.000 1.548 71 L CA -0.294 54.559 54.840 0.022 0.000 2.184 71 L CB 0.182 42.291 42.059 0.083 0.000 2.730 71 L HN 0.387 nan 8.230 nan 0.000 0.588 72 V N -2.158 117.788 119.914 0.053 0.000 3.278 72 V HA 0.433 4.553 4.120 -0.000 0.000 0.288 72 V C -0.250 175.879 176.094 0.057 0.000 1.514 72 V CA -0.377 61.942 62.300 0.032 0.000 1.051 72 V CB 1.873 33.708 31.823 0.020 0.000 1.163 72 V HN 0.787 nan 8.190 nan 0.000 0.458 73 S N 0.060 115.777 115.700 0.029 0.000 3.733 73 S HA 0.630 5.100 4.470 -0.000 0.000 0.178 73 S C -1.078 173.605 174.600 0.139 0.000 1.032 73 S CA -0.266 57.996 58.200 0.103 0.000 1.191 73 S CB 0.750 64.016 63.200 0.109 0.000 1.657 73 S HN 0.706 nan 8.310 nan 0.000 0.863 74 K N 0.405 120.894 120.400 0.147 0.000 1.077 74 K HA 0.034 4.354 4.320 -0.000 0.000 1.061 74 K C -1.911 175.085 176.600 0.660 0.000 0.547 74 K CA 0.112 56.542 56.287 0.239 0.000 0.765 74 K CB -0.864 31.735 32.500 0.164 0.000 3.538 74 K HN 0.374 nan 8.250 nan 0.000 0.099 75 F N 1.963 121.937 119.950 0.040 0.000 2.671 75 F HA 0.742 5.269 4.527 -0.000 0.000 0.373 75 F C 0.285 176.110 175.800 0.042 0.000 1.122 75 F CA -1.199 56.825 58.000 0.040 0.000 1.082 75 F CB 1.873 40.902 39.000 0.049 0.000 1.399 75 F HN 0.117 nan 8.300 nan 0.000 0.509 76 K N 0.252 120.796 120.400 0.240 0.000 2.891 76 K HA 0.244 4.564 4.320 -0.000 0.000 0.315 76 K C -0.734 175.908 176.600 0.070 0.000 1.197 76 K CA 0.205 56.567 56.287 0.125 0.000 0.974 76 K CB 0.896 33.448 32.500 0.087 0.000 1.351 76 K HN 0.691 nan 8.250 nan 0.000 0.404 77 A N 3.167 126.019 122.820 0.053 0.000 1.904 77 A HA 0.060 4.380 4.320 -0.000 0.000 0.207 77 A C 0.254 177.851 177.584 0.021 0.000 1.231 77 A CA 2.186 54.242 52.037 0.032 0.000 0.655 77 A CB -0.455 18.561 19.000 0.027 0.000 0.875 77 A HN 0.944 nan 8.150 nan 0.000 0.478 78 K N -2.421 117.994 120.400 0.026 0.000 4.846 78 K HA -0.081 4.239 4.320 -0.000 0.000 0.925 78 K C -0.544 176.073 176.600 0.028 0.000 1.867 78 K CA 0.834 57.138 56.287 0.029 0.000 1.424 78 K CB -1.285 31.227 32.500 0.020 0.000 2.897 78 K HN 0.907 nan 8.250 nan 0.000 0.179 79 V N 2.089 122.028 119.914 0.042 0.000 6.219 79 V HA 0.175 4.295 4.120 -0.000 0.000 0.085 79 V C -0.579 175.541 176.094 0.043 0.000 0.996 79 V CA 0.431 62.752 62.300 0.034 0.000 0.842 79 V CB 0.021 31.861 31.823 0.029 0.000 1.271 79 V HN 0.669 nan 8.190 nan 0.000 0.694 80 Q N -0.306 119.533 119.800 0.064 0.000 3.412 80 Q HA 0.321 4.661 4.340 -0.000 0.000 0.219 80 Q C -0.749 175.352 176.000 0.169 0.000 0.913 80 Q CA -0.556 55.283 55.803 0.060 0.000 0.722 80 Q CB 0.684 29.425 28.738 0.006 0.000 1.385 80 Q HN 0.580 nan 8.270 nan 0.000 0.461 81 Y N -0.322 119.977 120.300 -0.002 0.000 4.899 81 Y HA -0.272 4.278 4.550 0.000 0.000 0.241 81 Y C 0.470 176.368 175.900 -0.003 0.000 0.976 81 Y CA 1.387 59.486 58.100 -0.002 0.000 1.952 81 Y CB -0.590 37.869 38.460 -0.003 0.000 1.496 81 Y HN 0.472 nan 8.280 nan 0.000 0.545 82 R N 1.613 122.196 120.500 0.138 0.000 3.436 82 R HA 0.350 4.690 4.340 -0.000 0.000 0.247 82 R C 0.245 176.573 176.300 0.046 0.000 1.434 82 R CA -0.097 56.043 56.100 0.067 0.000 1.543 82 R CB -0.421 29.912 30.300 0.055 0.000 1.289 82 R HN 0.495 nan 8.270 nan 0.000 0.664 83 R N 0.833 121.351 120.500 0.029 0.000 2.596 83 R HA 0.230 4.570 4.340 -0.000 0.000 0.369 83 R C -0.111 176.189 176.300 0.001 0.000 1.042 83 R CA -0.781 55.332 56.100 0.021 0.000 1.120 83 R CB 0.575 30.890 30.300 0.025 0.000 1.353 83 R HN -0.147 nan 8.270 nan 0.000 0.564 84 K N 3.021 123.414 120.400 -0.012 0.000 2.036 84 K HA -0.101 4.219 4.320 -0.000 0.000 0.246 84 K C 0.690 177.267 176.600 -0.038 0.000 1.189 84 K CA 0.645 56.909 56.287 -0.038 0.000 1.255 84 K CB -0.141 32.332 32.500 -0.044 0.000 0.909 84 K HN 0.287 nan 8.250 nan 0.000 0.382 85 K N 0.930 121.311 120.400 -0.032 0.000 2.311 85 K HA -0.004 4.316 4.320 -0.000 0.000 0.206 85 K C 0.796 177.344 176.600 -0.087 0.000 1.056 85 K CA 0.990 57.276 56.287 -0.002 0.000 1.051 85 K CB -0.272 32.248 32.500 0.033 0.000 1.299 85 K HN 0.561 nan 8.250 nan 0.000 0.461 86 G N 2.127 110.892 108.800 -0.057 0.000 2.379 86 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.297 86 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.297 86 G C -0.551 174.352 174.900 0.005 0.000 1.004 86 G CA 1.182 46.238 45.100 -0.075 0.000 0.921 86 G HN 0.761 nan 8.290 nan 0.000 0.511 87 H N -1.399 117.678 119.070 0.011 0.000 3.243 87 H HA 0.220 4.776 4.556 0.000 0.000 0.330 87 H C 0.940 176.246 175.328 -0.036 0.000 1.269 87 H CA -1.148 54.891 56.048 -0.014 0.000 1.632 87 H CB 0.816 30.576 29.762 -0.003 0.000 1.982 87 H HN 0.329 nan 8.280 nan 0.000 0.536 88 R N 1.062 121.582 120.500 0.034 0.000 2.879 88 R HA 0.295 4.635 4.340 -0.000 0.000 0.219 88 R C -0.085 176.035 176.300 -0.299 0.000 1.167 88 R CA -0.056 56.004 56.100 -0.066 0.000 1.062 88 R CB 0.586 30.867 30.300 -0.032 0.000 1.093 88 R HN 0.512 nan 8.270 nan 0.000 0.510 89 Q N -0.720 118.891 119.800 -0.316 0.000 2.687 89 Q HA 0.269 4.609 4.340 -0.000 0.000 0.295 89 Q C -2.618 173.276 176.000 -0.176 0.000 0.920 89 Q CA -1.566 53.998 55.803 -0.397 0.000 0.766 89 Q CB 2.765 30.973 28.738 -0.884 0.000 1.467 89 Q HN 0.251 nan 8.270 nan 0.000 0.415 90 P HA 0.277 nan 4.420 nan 0.000 0.177 90 P C -1.230 176.147 177.300 0.129 0.000 0.977 90 P CA 0.331 63.428 63.100 -0.006 0.000 0.790 90 P CB 1.281 32.960 31.700 -0.034 0.000 0.977 91 Y N -2.078 118.192 120.300 -0.049 0.000 2.683 91 Y HA -0.060 4.490 4.550 0.000 0.000 0.349 91 Y C -0.288 175.605 175.900 -0.012 0.000 1.592 91 Y CA 0.075 58.163 58.100 -0.020 0.000 1.689 91 Y CB -1.677 36.788 38.460 0.007 0.000 1.914 91 Y HN 0.416 nan 8.280 nan 0.000 0.477 92 T N 3.342 117.184 114.554 -1.187 0.000 2.698 92 T HA 0.490 4.840 4.350 -0.000 0.000 0.295 92 T C -0.520 173.693 174.700 -0.811 0.000 1.007 92 T CA 0.862 62.450 62.100 -0.854 0.000 0.980 92 T CB 0.652 69.156 68.868 -0.607 0.000 1.036 92 T HN 0.962 nan 8.240 nan 0.000 0.526 93 E N 1.952 121.929 120.200 -0.371 0.000 3.562 93 E HA 0.068 4.418 4.350 -0.000 0.000 0.377 93 E C -1.915 174.620 176.600 -0.109 0.000 1.050 93 E CA -0.237 56.060 56.400 -0.172 0.000 0.705 93 E CB -0.369 29.279 29.700 -0.086 0.000 1.314 93 E HN 0.629 nan 8.360 nan 0.000 0.484 94 L N 3.925 125.096 121.223 -0.087 0.000 2.325 94 L HA 0.523 4.863 4.340 -0.000 0.000 0.279 94 L C 0.159 176.990 176.870 -0.066 0.000 1.054 94 L CA -1.053 53.745 54.840 -0.070 0.000 0.804 94 L CB 1.149 43.169 42.059 -0.066 0.000 1.200 94 L HN 0.470 nan 8.230 nan 0.000 0.436 95 L N 3.921 125.109 121.223 -0.058 0.000 2.316 95 L HA 0.533 4.873 4.340 -0.000 0.000 0.280 95 L C -0.675 176.160 176.870 -0.058 0.000 1.006 95 L CA 0.209 55.015 54.840 -0.057 0.000 0.836 95 L CB 0.991 43.024 42.059 -0.042 0.000 1.221 95 L HN 0.455 nan 8.230 nan 0.000 0.418 96 I N 3.448 123.970 120.570 -0.080 0.000 4.300 96 I HA 0.673 4.843 4.170 -0.000 0.000 0.225 96 I C -0.995 175.075 176.117 -0.077 0.000 0.969 96 I CA -0.746 60.501 61.300 -0.088 0.000 1.550 96 I CB 0.853 38.748 38.000 -0.175 0.000 1.257 96 I HN 0.434 nan 8.210 nan 0.000 0.395 97 K N 0.589 120.935 120.400 -0.089 0.000 2.578 97 K HA 0.277 4.597 4.320 -0.000 0.000 0.263 97 K C -1.134 175.429 176.600 -0.061 0.000 0.973 97 K CA -0.414 55.834 56.287 -0.065 0.000 0.909 97 K CB 0.830 33.309 32.500 -0.035 0.000 1.326 97 K HN 0.556 nan 8.250 nan 0.000 0.440 98 E N 4.053 124.215 120.200 -0.063 0.000 4.127 98 E HA 0.392 4.742 4.350 -0.000 0.000 0.334 98 E C 0.296 176.880 176.600 -0.026 0.000 1.483 98 E CA -0.450 55.921 56.400 -0.049 0.000 1.817 98 E CB 0.700 30.367 29.700 -0.055 0.000 1.406 98 E HN 0.322 nan 8.360 nan 0.000 0.813 99 I N -1.611 118.947 120.570 -0.019 0.000 3.208 99 I HA 0.078 4.248 4.170 -0.000 0.000 0.267 99 I C 0.184 176.296 176.117 -0.009 0.000 1.013 99 I CA 0.538 61.832 61.300 -0.010 0.000 1.580 99 I CB -0.356 37.646 38.000 0.004 0.000 2.019 99 I HN 0.802 nan 8.210 nan 0.000 0.342 100 R N 0.777 121.276 120.500 -0.001 0.000 4.837 100 R HA 0.491 4.831 4.340 -0.000 0.000 0.225 100 R C -0.201 176.108 176.300 0.015 0.000 0.896 100 R CA 0.121 56.224 56.100 0.006 0.000 0.587 100 R CB -0.609 29.695 30.300 0.007 0.000 2.075 100 R HN 0.287 nan 8.270 nan 0.000 0.355 101 G N 0.000 108.811 108.800 0.018 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 45.113 45.100 0.021 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925