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_V DATA FIRST_RESID 8 DATA SEQUENCE SGKRPIVANS IQRRGKAKRE GGVGKKTTGI SKRRQYPNLQ KVRVRVAGQE DATA SEQUENCE ITFRVAASHI PKVYELVERA KGLRLEGLSP KEIKKELL 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.613 174.600 0.022 0.000 1.055 8 S CA 0.000 58.218 58.200 0.030 0.000 1.107 8 S CB 0.000 63.217 63.200 0.028 0.000 0.593 9 G N 0.365 109.174 108.800 0.016 0.000 2.691 9 G HA2 0.516 4.476 3.960 0.000 0.000 0.298 9 G HA3 0.516 4.476 3.960 0.000 0.000 0.298 9 G C -0.743 174.164 174.900 0.010 0.000 1.471 9 G CA -0.431 44.678 45.100 0.015 0.000 0.912 9 G HN 0.536 nan 8.290 nan 0.000 0.553 10 K N 0.536 120.944 120.400 0.013 0.000 2.467 10 K HA 0.463 4.783 4.320 0.000 0.000 0.231 10 K C 1.478 178.095 176.600 0.029 0.000 1.065 10 K CA -0.068 56.226 56.287 0.013 0.000 1.004 10 K CB -0.085 32.424 32.500 0.014 0.000 1.309 10 K HN 0.478 nan 8.250 nan 0.000 0.462 11 R N -0.869 119.654 120.500 0.039 0.000 1.990 11 R HA -0.114 4.226 4.340 0.000 0.000 0.170 11 R C -1.411 174.930 176.300 0.069 0.000 0.838 11 R CA 1.769 57.898 56.100 0.047 0.000 1.832 11 R CB -2.343 27.989 30.300 0.053 0.000 0.858 11 R HN 0.407 nan 8.270 nan 0.000 0.637 12 P HA 0.304 nan 4.420 nan 0.000 0.211 12 P C 0.345 177.856 177.300 0.351 0.000 1.150 12 P CA 0.650 63.908 63.100 0.263 0.000 0.896 12 P CB 0.716 32.620 31.700 0.341 0.000 0.764 13 I N -1.832 118.825 120.570 0.144 0.000 3.149 13 I HA 0.171 4.341 4.170 0.000 0.000 0.310 13 I C -0.845 175.258 176.117 -0.023 0.000 1.343 13 I CA -1.490 59.849 61.300 0.064 0.000 0.955 13 I CB 2.094 40.092 38.000 -0.003 0.000 1.309 13 I HN -0.264 nan 8.210 nan 0.000 0.478 14 V N 4.684 124.586 119.914 -0.019 0.000 2.717 14 V HA 0.027 4.147 4.120 0.000 0.000 0.302 14 V C 1.233 177.287 176.094 -0.068 0.000 1.097 14 V CA 1.263 63.542 62.300 -0.035 0.000 1.262 14 V CB 0.382 32.185 31.823 -0.033 0.000 0.846 14 V HN 0.939 nan 8.190 nan 0.000 0.485 15 A N 6.411 129.196 122.820 -0.059 0.000 1.826 15 A HA 0.016 4.336 4.320 0.000 0.000 0.214 15 A C 1.101 178.612 177.584 -0.122 0.000 1.212 15 A CA 1.352 53.344 52.037 -0.075 0.000 0.605 15 A CB -0.413 18.560 19.000 -0.045 0.000 0.861 15 A HN 0.994 nan 8.150 nan 0.000 0.447 16 N N -1.232 117.377 118.700 -0.152 0.000 2.538 16 N HA 0.522 5.262 4.740 0.000 0.000 0.292 16 N C -0.964 174.350 175.510 -0.326 0.000 1.262 16 N CA -0.081 52.772 53.050 -0.328 0.000 0.976 16 N CB 1.487 39.687 38.487 -0.478 0.000 1.161 16 N HN 0.209 nan 8.380 nan 0.000 0.598 17 S N -0.858 114.515 115.700 -0.546 0.000 2.580 17 S HA 0.285 4.755 4.470 0.000 0.000 0.281 17 S C -1.349 173.096 174.600 -0.257 0.000 1.129 17 S CA -0.704 57.329 58.200 -0.280 0.000 0.862 17 S CB 0.828 63.935 63.200 -0.154 0.000 1.090 17 S HN 0.466 nan 8.310 nan 0.000 0.451 18 I N 2.681 123.292 120.570 0.068 0.000 2.291 18 I HA 0.503 4.673 4.170 0.000 0.000 0.290 18 I C 0.274 176.461 176.117 0.117 0.000 1.050 18 I CA 0.235 61.686 61.300 0.252 0.000 1.245 18 I CB 0.798 38.959 38.000 0.268 0.000 1.405 18 I HN 0.543 nan 8.210 nan 0.000 0.478 19 Q N 5.880 125.744 119.800 0.107 0.000 2.496 19 Q HA 0.698 5.037 4.340 0.000 0.000 0.286 19 Q C -1.116 174.919 176.000 0.058 0.000 1.103 19 Q CA -1.103 54.733 55.803 0.056 0.000 0.813 19 Q CB 2.193 30.944 28.738 0.022 0.000 1.444 19 Q HN 0.463 nan 8.270 nan 0.000 0.443 20 R N 1.562 122.084 120.500 0.036 0.000 2.711 20 R HA 0.634 4.974 4.340 0.000 0.000 0.284 20 R C -0.487 175.826 176.300 0.022 0.000 0.968 20 R CA -0.744 55.374 56.100 0.030 0.000 0.924 20 R CB 1.805 32.119 30.300 0.023 0.000 1.162 20 R HN 0.713 nan 8.270 nan 0.000 0.465 21 R N -0.194 120.319 120.500 0.021 0.000 3.405 21 R HA 0.717 5.057 4.340 0.000 0.000 0.194 21 R C -0.862 175.445 176.300 0.013 0.000 1.259 21 R CA 0.309 56.418 56.100 0.015 0.000 0.805 21 R CB 0.875 31.185 30.300 0.016 0.000 1.390 21 R HN 0.947 nan 8.270 nan 0.000 0.447 22 G N 0.705 109.511 108.800 0.011 0.000 2.392 22 G HA2 0.074 4.034 3.960 0.000 0.000 0.677 22 G HA3 0.074 4.034 3.960 0.000 0.000 0.677 22 G C -1.341 173.563 174.900 0.007 0.000 1.334 22 G CA -0.482 44.623 45.100 0.009 0.000 0.961 22 G HN 0.437 nan 8.290 nan 0.000 0.616 23 K N -0.308 120.095 120.400 0.006 0.000 2.343 23 K HA 0.638 4.958 4.320 0.000 0.000 0.250 23 K C 0.642 177.245 176.600 0.004 0.000 1.087 23 K CA 0.376 56.666 56.287 0.005 0.000 0.853 23 K CB 0.087 32.589 32.500 0.004 0.000 1.133 23 K HN 2.186 nan 8.250 nan 0.000 0.509 24 A N 0.766 123.588 122.820 0.003 0.000 1.959 24 A HA 0.119 4.439 4.320 0.000 0.000 0.239 24 A C -0.995 176.591 177.584 0.003 0.000 1.707 24 A CA -0.632 51.407 52.037 0.003 0.000 1.784 24 A CB -0.370 18.632 19.000 0.003 0.000 0.844 24 A HN 0.468 nan 8.150 nan 0.000 0.888 25 K N 1.552 121.954 120.400 0.002 0.000 2.234 25 K HA 0.673 4.993 4.320 0.000 0.000 0.282 25 K C 0.747 177.348 176.600 0.002 0.000 1.039 25 K CA -0.598 55.690 56.287 0.002 0.000 0.928 25 K CB 1.421 33.923 32.500 0.002 0.000 1.039 25 K HN 0.732 nan 8.250 nan 0.000 0.470 26 R N 2.114 122.615 120.500 0.002 0.000 2.972 26 R HA 0.271 4.611 4.340 0.000 0.000 0.091 26 R C -0.186 176.115 176.300 0.001 0.000 0.518 26 R CA -0.154 55.947 56.100 0.002 0.000 0.321 26 R CB 0.047 30.349 30.300 0.002 0.000 0.284 26 R HN 0.487 nan 8.270 nan 0.000 0.318 27 E N -0.729 119.472 120.200 0.001 0.000 3.605 27 E HA 0.584 4.934 4.350 0.000 0.000 0.221 27 E C 0.673 177.274 176.600 0.001 0.000 1.151 27 E CA 0.266 56.667 56.400 0.001 0.000 0.821 27 E CB 0.092 29.793 29.700 0.001 0.000 3.186 27 E HN 0.610 nan 8.360 nan 0.000 0.565 28 G N -1.603 107.198 108.800 0.001 0.000 2.607 28 G HA2 0.480 4.440 3.960 0.000 0.000 0.162 28 G HA3 0.480 4.440 3.960 0.000 0.000 0.162 28 G C 0.632 175.533 174.900 0.001 0.000 1.583 28 G CA 0.608 45.709 45.100 0.001 0.000 0.779 28 G HN 0.604 nan 8.290 nan 0.000 0.747 29 G N -1.103 107.698 108.800 0.001 0.000 3.859 29 G HA2 0.056 4.016 3.960 0.000 0.000 0.198 29 G HA3 0.056 4.016 3.960 0.000 0.000 0.198 29 G C 0.050 174.951 174.900 0.001 0.000 0.972 29 G CA 0.585 45.685 45.100 0.001 0.000 0.882 29 G HN 0.974 nan 8.290 nan 0.000 0.364 30 V N 2.806 122.721 119.914 0.001 0.000 2.157 30 V HA 0.516 4.636 4.120 0.000 0.000 0.241 30 V C 1.063 177.158 176.094 0.001 0.000 1.349 30 V CA 0.558 62.859 62.300 0.001 0.000 1.319 30 V CB -0.651 31.172 31.823 0.001 0.000 1.421 30 V HN 1.734 nan 8.190 nan 0.000 0.501 31 G N 3.896 112.696 108.800 0.001 0.000 3.269 31 G HA2 -0.116 3.844 3.960 0.000 0.000 0.668 31 G HA3 -0.116 3.844 3.960 0.000 0.000 0.668 31 G C -0.248 174.652 174.900 0.001 0.000 1.100 31 G CA -0.507 44.593 45.100 0.001 0.000 0.940 31 G HN 0.830 nan 8.290 nan 0.000 0.438 32 K N 0.456 120.857 120.400 0.001 0.000 4.766 32 K HA -0.179 4.141 4.320 0.000 0.000 0.384 32 K C 1.338 177.939 176.600 0.001 0.000 1.097 32 K CA 1.076 57.364 56.287 0.001 0.000 1.147 32 K CB -0.662 31.838 32.500 0.001 0.000 1.603 32 K HN 0.803 nan 8.250 nan 0.000 0.421 33 K N 0.202 120.602 120.400 0.001 0.000 2.534 33 K HA 0.043 4.363 4.320 0.000 0.000 0.240 33 K C 1.200 177.801 176.600 0.001 0.000 0.708 33 K CA 1.017 57.305 56.287 0.001 0.000 0.876 33 K CB -0.142 32.359 32.500 0.001 0.000 0.497 33 K HN 0.484 nan 8.250 nan 0.000 0.997 34 T N -1.192 113.363 114.554 0.002 0.000 2.676 34 T HA 0.624 4.974 4.350 0.000 0.000 0.269 34 T C -1.115 173.587 174.700 0.002 0.000 0.952 34 T CA -0.784 61.317 62.100 0.002 0.000 1.040 34 T CB 1.714 70.583 68.868 0.002 0.000 1.352 34 T HN 0.413 nan 8.240 nan 0.000 0.554 35 T N 0.367 114.922 114.554 0.002 0.000 3.559 35 T HA 0.455 4.805 4.350 0.000 0.000 0.391 35 T C -0.437 174.264 174.700 0.002 0.000 1.522 35 T CA -0.874 61.227 62.100 0.002 0.000 1.159 35 T CB 1.025 69.894 68.868 0.002 0.000 1.384 35 T HN 0.896 nan 8.240 nan 0.000 0.475 36 G N 1.209 110.011 108.800 0.002 0.000 2.358 36 G HA2 0.498 4.458 3.960 0.000 0.000 0.273 36 G HA3 0.498 4.458 3.960 0.000 0.000 0.273 36 G C 0.831 175.732 174.900 0.002 0.000 1.215 36 G CA -0.285 44.817 45.100 0.003 0.000 0.910 36 G HN 0.671 nan 8.290 nan 0.000 0.467 37 I N 1.679 122.250 120.570 0.003 0.000 2.512 37 I HA 0.285 4.455 4.170 0.000 0.000 0.247 37 I C 0.965 177.084 176.117 0.002 0.000 1.094 37 I CA 0.870 62.171 61.300 0.002 0.000 1.427 37 I CB 0.339 38.340 38.000 0.002 0.000 1.149 37 I HN 0.493 nan 8.210 nan 0.000 0.438 38 S N -1.289 114.413 115.700 0.003 0.000 2.586 38 S HA 0.620 5.090 4.470 0.000 0.000 0.277 38 S C -1.031 173.571 174.600 0.004 0.000 1.131 38 S CA -0.736 57.466 58.200 0.003 0.000 0.848 38 S CB 0.819 64.020 63.200 0.003 0.000 1.091 38 S HN 0.113 nan 8.310 nan 0.000 0.453 39 K N 1.226 121.629 120.400 0.004 0.000 2.056 39 K HA 0.716 5.036 4.320 0.000 0.000 0.252 39 K C -0.442 176.162 176.600 0.007 0.000 0.900 39 K CA -0.887 55.403 56.287 0.006 0.000 0.763 39 K CB 0.465 32.969 32.500 0.007 0.000 1.558 39 K HN 0.534 nan 8.250 nan 0.000 0.448 40 R N -0.061 120.444 120.500 0.009 0.000 3.519 40 R HA 0.392 4.732 4.340 0.000 0.000 0.259 40 R C -1.419 174.890 176.300 0.015 0.000 0.988 40 R CA -0.554 55.552 56.100 0.010 0.000 0.836 40 R CB 1.227 31.533 30.300 0.011 0.000 1.632 40 R HN 0.674 nan 8.270 nan 0.000 0.406 41 R N 1.557 122.068 120.500 0.020 0.000 2.734 41 R HA 0.240 4.580 4.340 0.000 0.000 0.268 41 R C -0.722 175.609 176.300 0.052 0.000 1.785 41 R CA -0.740 55.379 56.100 0.031 0.000 1.461 41 R CB 0.905 31.219 30.300 0.022 0.000 1.308 41 R HN 0.544 nan 8.270 nan 0.000 0.586 42 Q N 1.504 121.340 119.800 0.059 0.000 2.364 42 Q HA -0.001 4.339 4.340 0.000 0.000 0.267 42 Q C -1.047 175.044 176.000 0.153 0.000 0.999 42 Q CA -0.291 55.561 55.803 0.082 0.000 0.886 42 Q CB 0.721 29.491 28.738 0.053 0.000 1.243 42 Q HN 0.560 nan 8.270 nan 0.000 0.415 43 Y N 4.937 125.235 120.300 -0.003 0.000 2.691 43 Y HA 0.240 4.790 4.550 -0.000 0.000 0.338 43 Y C -2.081 173.815 175.900 -0.005 0.000 1.148 43 Y CA -3.270 54.827 58.100 -0.004 0.000 1.430 43 Y CB 0.601 39.058 38.460 -0.004 0.000 1.303 43 Y HN 0.604 nan 8.280 nan 0.000 0.499 44 P HA -0.140 nan 4.420 nan 0.000 0.231 44 P C -0.550 176.610 177.300 -0.233 0.000 1.210 44 P CA 0.565 63.590 63.100 -0.124 0.000 1.332 44 P CB -0.148 31.493 31.700 -0.098 0.000 1.594 45 N N 3.907 122.501 118.700 -0.176 0.000 2.892 45 N HA 0.041 4.781 4.740 0.000 0.000 0.300 45 N C 0.792 176.230 175.510 -0.120 0.000 1.211 45 N CA -0.020 52.926 53.050 -0.174 0.000 1.158 45 N CB -0.247 38.194 38.487 -0.077 0.000 1.455 45 N HN 0.415 nan 8.380 nan 0.000 0.524 46 L N -1.240 119.900 121.223 -0.138 0.000 2.586 46 L HA -0.056 4.284 4.340 0.000 0.000 0.307 46 L C 0.864 177.684 176.870 -0.084 0.000 1.274 46 L CA 0.095 54.873 54.840 -0.103 0.000 0.857 46 L CB 0.247 42.239 42.059 -0.112 0.000 1.099 46 L HN 0.099 nan 8.230 nan 0.000 0.525 47 Q N 2.211 121.969 119.800 -0.069 0.000 2.300 47 Q HA 0.231 4.571 4.340 0.000 0.000 0.280 47 Q C -0.505 175.454 176.000 -0.068 0.000 1.033 47 Q CA 0.733 56.502 55.803 -0.057 0.000 0.903 47 Q CB 1.132 29.843 28.738 -0.044 0.000 1.195 47 Q HN 0.595 nan 8.270 nan 0.000 0.386 48 K N 0.782 121.151 120.400 -0.051 0.000 2.532 48 K HA 0.652 4.973 4.320 0.000 0.000 0.265 48 K C -1.282 175.303 176.600 -0.026 0.000 0.948 48 K CA -0.575 55.683 56.287 -0.049 0.000 0.842 48 K CB 1.694 34.164 32.500 -0.050 0.000 1.392 48 K HN 0.379 nan 8.250 nan 0.000 0.436 49 V N 0.999 120.902 119.914 -0.017 0.000 3.157 49 V HA 0.590 4.710 4.120 0.000 0.000 0.312 49 V C -0.791 175.305 176.094 0.002 0.000 1.502 49 V CA -0.959 61.339 62.300 -0.004 0.000 0.997 49 V CB 2.071 33.896 31.823 0.003 0.000 1.053 49 V HN 0.864 nan 8.190 nan 0.000 0.482 50 R N -1.319 119.184 120.500 0.005 0.000 3.041 50 R HA 0.802 5.142 4.340 0.000 0.000 0.254 50 R C -1.376 174.928 176.300 0.006 0.000 1.244 50 R CA -0.298 55.808 56.100 0.009 0.000 1.023 50 R CB 1.726 32.024 30.300 -0.002 0.000 1.332 50 R HN 0.395 nan 8.270 nan 0.000 0.463 51 V N 0.207 120.123 119.914 0.002 0.000 3.561 51 V HA 0.450 4.570 4.120 0.000 0.000 0.290 51 V C 0.419 176.472 176.094 -0.068 0.000 1.052 51 V CA -0.221 62.075 62.300 -0.006 0.000 0.973 51 V CB 1.499 33.380 31.823 0.097 0.000 1.243 51 V HN 0.870 nan 8.190 nan 0.000 0.432 52 R N -1.459 118.989 120.500 -0.087 0.000 2.230 52 R HA 0.191 4.531 4.340 0.000 0.000 0.165 52 R C -0.865 175.403 176.300 -0.053 0.000 0.665 52 R CA 0.086 56.141 56.100 -0.075 0.000 1.065 52 R CB -0.254 30.046 30.300 -0.001 0.000 1.439 52 R HN 0.425 nan 8.270 nan 0.000 0.460 53 V N 1.524 121.436 119.914 -0.004 0.000 2.715 53 V HA 0.573 4.693 4.120 0.000 0.000 0.299 53 V C 0.288 176.424 176.094 0.070 0.000 1.054 53 V CA 0.414 62.789 62.300 0.125 0.000 1.077 53 V CB 1.344 33.357 31.823 0.316 0.000 0.972 53 V HN 0.278 nan 8.190 nan 0.000 0.484 54 A N 3.344 126.218 122.820 0.090 0.000 2.410 54 A HA 0.627 4.947 4.320 0.000 0.000 0.289 54 A C 0.743 178.379 177.584 0.086 0.000 1.200 54 A CA -0.059 52.012 52.037 0.057 0.000 0.751 54 A CB 0.888 19.899 19.000 0.017 0.000 1.161 54 A HN 1.074 nan 8.150 nan 0.000 0.459 55 G N 0.828 109.696 108.800 0.114 0.000 3.356 55 G HA2 0.361 4.321 3.960 0.000 0.000 0.239 55 G HA3 0.361 4.321 3.960 0.000 0.000 0.239 55 G C 0.537 175.470 174.900 0.056 0.000 1.252 55 G CA 0.739 45.892 45.100 0.088 0.000 1.611 55 G HN 0.950 nan 8.290 nan 0.000 0.580 56 Q N -1.486 118.340 119.800 0.045 0.000 7.927 56 Q HA -0.131 4.209 4.340 0.000 0.000 0.368 56 Q C 0.107 176.117 176.000 0.017 0.000 0.958 56 Q CA 0.905 56.725 55.803 0.028 0.000 0.540 56 Q CB -0.655 28.098 28.738 0.024 0.000 0.160 56 Q HN 0.580 nan 8.270 nan 0.000 0.899 57 E N 0.677 120.884 120.200 0.012 0.000 2.782 57 E HA 0.466 4.816 4.350 0.000 0.000 0.372 57 E C -1.415 175.158 176.600 -0.044 0.000 0.944 57 E CA 0.152 56.543 56.400 -0.015 0.000 0.749 57 E CB 0.634 30.325 29.700 -0.015 0.000 1.453 57 E HN 0.348 nan 8.360 nan 0.000 0.402 58 I N -0.864 119.643 120.570 -0.104 0.000 3.016 58 I HA 0.604 4.774 4.170 0.000 0.000 0.307 58 I C -1.118 174.679 176.117 -0.532 0.000 1.516 58 I CA -0.936 60.211 61.300 -0.255 0.000 0.938 58 I CB 2.167 40.061 38.000 -0.177 0.000 1.335 58 I HN 0.288 nan 8.210 nan 0.000 0.553 59 T N 0.763 114.757 114.554 -0.932 0.000 2.792 59 T HA 0.806 5.156 4.350 0.000 0.000 0.303 59 T C -1.420 172.416 174.700 -1.439 0.000 1.310 59 T CA -0.556 60.905 62.100 -1.064 0.000 1.007 59 T CB 2.000 70.612 68.868 -0.426 0.000 1.335 59 T HN 0.542 nan 8.240 nan 0.000 0.504 60 F N -0.458 119.475 119.950 -0.028 0.000 2.789 60 F HA 0.708 5.235 4.527 0.000 0.000 0.319 60 F C -0.046 175.740 175.800 -0.024 0.000 1.168 60 F CA -1.345 56.639 58.000 -0.026 0.000 0.934 60 F CB 1.437 40.417 39.000 -0.033 0.000 1.375 60 F HN 0.351 nan 8.300 nan 0.000 0.480 61 R N 0.573 121.179 120.500 0.176 0.000 2.643 61 R HA 0.914 5.254 4.340 0.000 0.000 0.272 61 R C -1.658 174.693 176.300 0.085 0.000 0.995 61 R CA -0.738 55.415 56.100 0.089 0.000 1.032 61 R CB 1.975 32.313 30.300 0.063 0.000 1.126 61 R HN 0.694 nan 8.270 nan 0.000 0.505 62 V N 1.219 121.167 119.914 0.057 0.000 3.279 62 V HA 0.562 4.682 4.120 0.000 0.000 0.281 62 V C -1.154 174.956 176.094 0.027 0.000 1.601 62 V CA -0.128 62.212 62.300 0.066 0.000 1.044 62 V CB 1.846 33.714 31.823 0.076 0.000 1.205 62 V HN 1.046 nan 8.190 nan 0.000 0.464 63 A N 2.197 125.021 122.820 0.006 0.000 2.768 63 A HA 0.954 5.274 4.320 0.000 0.000 0.239 63 A C 1.270 178.804 177.584 -0.084 0.000 1.794 63 A CA 0.729 52.698 52.037 -0.114 0.000 0.853 63 A CB 0.022 18.800 19.000 -0.371 0.000 1.725 63 A HN 2.146 nan 8.150 nan 0.000 0.648 64 A N -2.147 120.595 122.820 -0.130 0.000 2.042 64 A HA 0.280 4.600 4.320 0.000 0.000 0.207 64 A C 2.303 179.864 177.584 -0.038 0.000 1.598 64 A CA 1.346 53.346 52.037 -0.061 0.000 0.818 64 A CB -1.090 17.877 19.000 -0.056 0.000 1.169 64 A HN 0.942 nan 8.150 nan 0.000 0.548 65 S N -0.117 115.537 115.700 -0.077 0.000 2.419 65 S HA -0.225 4.245 4.470 0.000 0.000 0.235 65 S C 1.353 176.000 174.600 0.078 0.000 1.019 65 S CA 1.435 59.626 58.200 -0.015 0.000 0.982 65 S CB -0.808 62.372 63.200 -0.033 0.000 0.789 65 S HN 0.673 nan 8.310 nan 0.000 0.490 66 H N 0.773 119.844 119.070 0.003 0.000 2.568 66 H HA 0.022 4.578 4.556 -0.000 0.000 0.287 66 H C 1.612 176.948 175.328 0.013 0.000 1.084 66 H CA 0.314 56.364 56.048 0.003 0.000 1.203 66 H CB -0.456 29.303 29.762 -0.005 0.000 1.319 66 H HN 0.440 nan 8.280 nan 0.000 0.628 67 I N 1.278 121.926 120.570 0.130 0.000 2.141 67 I HA -0.357 3.813 4.170 0.000 0.000 0.243 67 I C -0.220 175.961 176.117 0.107 0.000 1.035 67 I CA 1.578 62.938 61.300 0.101 0.000 1.302 67 I CB -1.397 36.648 38.000 0.074 0.000 1.006 67 I HN 0.405 nan 8.210 nan 0.000 0.413 68 P HA -0.169 nan 4.420 nan 0.000 0.209 68 P C 1.309 178.648 177.300 0.066 0.000 1.203 68 P CA 1.753 64.899 63.100 0.076 0.000 0.916 68 P CB -0.310 31.419 31.700 0.049 0.000 0.763 69 K N 0.133 120.547 120.400 0.023 0.000 2.248 69 K HA -0.202 4.118 4.320 0.000 0.000 0.208 69 K C 1.676 178.270 176.600 -0.011 0.000 1.044 69 K CA 1.910 58.183 56.287 -0.022 0.000 0.933 69 K CB -2.002 30.434 32.500 -0.106 0.000 0.723 69 K HN -0.047 nan 8.250 nan 0.000 0.475 70 V N 1.363 121.288 119.914 0.018 0.000 2.315 70 V HA -0.336 3.784 4.120 0.000 0.000 0.211 70 V C 2.099 178.168 176.094 -0.041 0.000 0.918 70 V CA 2.165 64.447 62.300 -0.030 0.000 1.013 70 V CB -0.900 30.930 31.823 0.012 0.000 0.670 70 V HN 0.327 nan 8.190 nan 0.000 0.509 71 Y N 0.548 120.861 120.300 0.022 0.000 2.315 71 Y HA -0.222 4.328 4.550 -0.000 0.000 0.288 71 Y C 2.580 178.482 175.900 0.003 0.000 1.154 71 Y CA 1.641 59.752 58.100 0.017 0.000 1.229 71 Y CB -0.607 37.866 38.460 0.021 0.000 0.980 71 Y HN 0.541 nan 8.280 nan 0.000 0.540 72 E N 0.817 121.108 120.200 0.153 0.000 2.197 72 E HA -0.269 4.081 4.350 0.000 0.000 0.205 72 E C 1.670 178.292 176.600 0.036 0.000 1.029 72 E CA 1.860 58.304 56.400 0.073 0.000 0.828 72 E CB -0.366 29.360 29.700 0.044 0.000 0.737 72 E HN 0.568 nan 8.360 nan 0.000 0.464 73 L N -0.088 121.143 121.223 0.013 0.000 2.049 73 L HA -0.118 4.222 4.340 0.000 0.000 0.203 73 L C 2.607 179.470 176.870 -0.012 0.000 1.074 73 L CA 0.685 55.510 54.840 -0.025 0.000 0.749 73 L CB -0.615 41.403 42.059 -0.067 0.000 0.907 73 L HN 0.030 nan 8.230 nan 0.000 0.439 74 V N -0.108 119.811 119.914 0.008 0.000 2.313 74 V HA -0.334 3.786 4.120 0.000 0.000 0.261 74 V C 1.414 177.527 176.094 0.032 0.000 1.096 74 V CA 1.725 64.046 62.300 0.035 0.000 1.090 74 V CB -0.734 31.169 31.823 0.133 0.000 0.683 74 V HN 0.474 nan 8.190 nan 0.000 0.452 75 E N 1.166 121.388 120.200 0.036 0.000 3.603 75 E HA -0.044 4.306 4.350 0.000 0.000 0.281 75 E C 0.314 176.917 176.600 0.005 0.000 1.407 75 E CA 0.251 56.665 56.400 0.023 0.000 1.463 75 E CB -0.686 29.027 29.700 0.022 0.000 1.211 75 E HN 0.493 nan 8.360 nan 0.000 0.440 76 R N 0.270 120.769 120.500 -0.002 0.000 2.312 76 R HA 0.511 4.851 4.340 0.000 0.000 0.311 76 R C -0.033 176.262 176.300 -0.007 0.000 1.004 76 R CA -0.674 55.418 56.100 -0.014 0.000 0.902 76 R CB 1.385 31.666 30.300 -0.032 0.000 1.073 76 R HN 0.027 nan 8.270 nan 0.000 0.457 77 A N 3.220 126.035 122.820 -0.009 0.000 2.249 77 A HA 0.619 4.939 4.320 0.000 0.000 0.314 77 A C -0.258 177.322 177.584 -0.007 0.000 1.290 77 A CA -0.357 51.677 52.037 -0.005 0.000 0.893 77 A CB 0.322 19.319 19.000 -0.004 0.000 1.165 77 A HN 0.796 nan 8.150 nan 0.000 0.530 78 K N 0.600 120.997 120.400 -0.004 0.000 5.100 78 K HA 0.549 4.869 4.320 0.000 0.000 0.676 78 K C -0.507 176.093 176.600 0.001 0.000 0.951 78 K CA -0.013 56.272 56.287 -0.004 0.000 0.981 78 K CB -0.445 32.049 32.500 -0.010 0.000 1.889 78 K HN 1.663 nan 8.250 nan 0.000 0.903 79 G N 0.172 108.973 108.800 0.001 0.000 2.513 79 G HA2 0.650 4.610 3.960 0.000 0.000 0.282 79 G HA3 0.650 4.610 3.960 0.000 0.000 0.282 79 G C -1.446 173.458 174.900 0.007 0.000 1.397 79 G CA -0.739 44.365 45.100 0.006 0.000 1.291 79 G HN 0.445 nan 8.290 nan 0.000 0.596 80 L N 1.127 122.357 121.223 0.012 0.000 2.301 80 L HA 0.640 4.980 4.340 0.000 0.000 0.249 80 L C 0.806 177.689 176.870 0.023 0.000 1.069 80 L CA -1.436 53.413 54.840 0.014 0.000 0.865 80 L CB 1.834 43.900 42.059 0.011 0.000 1.467 80 L HN 0.335 nan 8.230 nan 0.000 0.419 81 R N 0.349 120.864 120.500 0.025 0.000 2.015 81 R HA 0.394 4.734 4.340 0.000 0.000 0.212 81 R C 0.930 177.254 176.300 0.041 0.000 1.304 81 R CA 0.914 57.031 56.100 0.028 0.000 1.040 81 R CB -0.309 30.005 30.300 0.022 0.000 0.915 81 R HN 0.682 nan 8.270 nan 0.000 0.465 82 L N -0.816 120.434 121.223 0.045 0.000 4.491 82 L HA 0.039 4.379 4.340 0.000 0.000 0.536 82 L C -0.271 176.631 176.870 0.053 0.000 0.737 82 L CA 0.051 54.928 54.840 0.062 0.000 2.265 82 L CB -0.397 41.692 42.059 0.051 0.000 2.074 82 L HN 0.209 nan 8.230 nan 0.000 0.521 83 E N 1.754 121.975 120.200 0.036 0.000 2.680 83 E HA 0.281 4.631 4.350 0.000 0.000 0.278 83 E C 0.774 177.394 176.600 0.035 0.000 1.018 83 E CA 1.816 58.233 56.400 0.029 0.000 0.991 83 E CB 0.177 29.889 29.700 0.021 0.000 1.006 83 E HN 0.605 nan 8.360 nan 0.000 0.464 84 G N 1.702 110.519 108.800 0.028 0.000 2.894 84 G HA2 -0.265 3.695 3.960 0.000 0.000 0.247 84 G HA3 -0.265 3.695 3.960 0.000 0.000 0.247 84 G C 0.563 175.490 174.900 0.044 0.000 1.442 84 G CA -0.141 44.977 45.100 0.031 0.000 0.897 84 G HN 0.955 nan 8.290 nan 0.000 0.550 85 L N -2.245 119.006 121.223 0.047 0.000 2.288 85 L HA -0.085 4.255 4.340 0.000 0.000 0.218 85 L C 2.051 178.978 176.870 0.095 0.000 1.088 85 L CA 2.654 57.530 54.840 0.060 0.000 0.786 85 L CB -1.700 40.401 42.059 0.070 0.000 0.889 85 L HN 2.051 nan 8.230 nan 0.000 0.441 86 S N -3.660 112.112 115.700 0.121 0.000 1.283 86 S HA -0.095 4.375 4.470 0.000 0.000 0.252 86 S C -0.868 173.900 174.600 0.279 0.000 0.639 86 S CA 0.477 58.788 58.200 0.185 0.000 1.038 86 S CB -2.039 61.267 63.200 0.177 0.000 1.062 86 S HN 0.548 nan 8.310 nan 0.000 0.489 87 P HA 0.010 nan 4.420 nan 0.000 0.220 87 P C 1.456 178.739 177.300 -0.029 0.000 1.154 87 P CA 1.660 64.806 63.100 0.077 0.000 0.837 87 P CB -0.242 31.658 31.700 0.333 0.000 0.815 88 K N 1.581 122.003 120.400 0.037 0.000 2.017 88 K HA -0.327 3.993 4.320 0.000 0.000 0.229 88 K C 1.772 178.353 176.600 -0.031 0.000 1.004 88 K CA 2.513 58.804 56.287 0.006 0.000 0.991 88 K CB -1.993 30.518 32.500 0.018 0.000 0.773 88 K HN 0.119 nan 8.250 nan 0.000 0.453 89 E N 1.580 121.763 120.200 -0.028 0.000 2.351 89 E HA -0.300 4.050 4.350 0.000 0.000 0.249 89 E C 2.158 178.714 176.600 -0.073 0.000 1.062 89 E CA 2.425 58.799 56.400 -0.044 0.000 1.066 89 E CB -0.970 28.706 29.700 -0.040 0.000 0.955 89 E HN 0.552 nan 8.360 nan 0.000 0.504 90 I N 2.031 122.525 120.570 -0.126 0.000 2.099 90 I HA -0.224 3.946 4.170 0.000 0.000 0.239 90 I C 2.434 178.479 176.117 -0.120 0.000 1.066 90 I CA 1.570 62.778 61.300 -0.154 0.000 1.324 90 I CB -1.448 36.389 38.000 -0.272 0.000 1.037 90 I HN 0.046 nan 8.210 nan 0.000 0.401 91 K N 1.283 121.612 120.400 -0.118 0.000 2.044 91 K HA -0.279 4.041 4.320 0.000 0.000 0.224 91 K C 2.114 178.681 176.600 -0.054 0.000 1.056 91 K CA 2.209 58.451 56.287 -0.075 0.000 0.962 91 K CB -0.703 31.771 32.500 -0.044 0.000 0.730 91 K HN 0.141 nan 8.250 nan 0.000 0.453 92 K N 0.914 121.287 120.400 -0.044 0.000 2.062 92 K HA -0.059 4.261 4.320 0.000 0.000 0.205 92 K C 1.520 178.097 176.600 -0.038 0.000 1.051 92 K CA 1.349 57.616 56.287 -0.033 0.000 0.941 92 K CB -0.130 32.356 32.500 -0.024 0.000 0.719 92 K HN 0.054 nan 8.250 nan 0.000 0.440 93 E N 0.292 120.464 120.200 -0.047 0.000 2.510 93 E HA -0.085 4.265 4.350 0.000 0.000 0.202 93 E C -0.403 176.166 176.600 -0.052 0.000 1.072 93 E CA 0.326 56.697 56.400 -0.047 0.000 0.883 93 E CB -0.198 29.470 29.700 -0.053 0.000 0.818 93 E HN 0.106 nan 8.360 nan 0.000 0.548 94 L N 1.032 122.221 121.223 -0.056 0.000 2.275 94 L HA 0.238 4.578 4.340 0.000 0.000 0.288 94 L C 0.692 177.536 176.870 -0.044 0.000 1.046 94 L CA -0.374 54.431 54.840 -0.057 0.000 0.805 94 L CB 0.442 42.459 42.059 -0.070 0.000 1.193 94 L HN -0.094 nan 8.230 nan 0.000 0.426 95 L N 0.000 121.199 121.223 -0.040 0.000 2.949 95 L HA 0.000 4.340 4.340 0.000 0.000 0.249 95 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 95 L CB 0.000 42.041 42.059 -0.029 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502