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 2ia9_1_E DATA FIRST_RESID -1 DATA SEQUENCE NAXEVTDVRL RRVNTDGRXR AIASITLDHE FVVHDIRVID GNNGLFVAXP DATA SEQUENCE SKXXXXXEFR DITHPINSST RGKIQDAVLN EYHRLGDTE 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.507 175.510 -0.006 0.000 1.280 -1 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 -1 N CB 0.000 38.488 38.487 0.002 0.000 1.341 3 V N 2.623 122.505 119.914 -0.054 0.000 2.326 3 V HA 0.024 4.145 4.120 0.001 0.000 0.249 3 V C 1.259 177.301 176.094 -0.088 0.000 1.114 3 V CA 0.392 62.659 62.300 -0.055 0.000 1.028 3 V CB 0.227 32.032 31.823 -0.029 0.000 1.170 3 V HN 0.783 nan 8.190 nan 0.000 0.494 4 T N 2.822 117.281 114.554 -0.158 0.000 2.788 4 T HA -0.085 4.265 4.350 0.001 0.000 0.268 4 T C 0.557 175.183 174.700 -0.123 0.000 1.044 4 T CA 1.697 63.646 62.100 -0.252 0.000 1.139 4 T CB -0.064 68.503 68.868 -0.502 0.000 0.867 4 T HN 0.815 nan 8.240 nan 0.000 0.454 5 D N -1.210 119.144 120.400 -0.077 0.000 2.663 5 D HA 0.409 5.049 4.640 0.001 0.000 0.233 5 D C -1.854 174.432 176.300 -0.023 0.000 1.240 5 D CA -0.489 53.490 54.000 -0.035 0.000 0.774 5 D CB 1.617 42.404 40.800 -0.021 0.000 1.443 5 D HN -0.136 nan 8.370 nan 0.000 0.441 6 V N 2.273 122.183 119.914 -0.008 0.000 2.525 6 V HA 0.611 4.732 4.120 0.001 0.000 0.299 6 V C -0.445 175.654 176.094 0.009 0.000 1.034 6 V CA -0.764 61.536 62.300 0.000 0.000 0.863 6 V CB 1.590 33.418 31.823 0.008 0.000 0.999 6 V HN 0.513 nan 8.190 nan 0.000 0.423 7 R N 3.745 124.254 120.500 0.014 0.000 2.343 7 R HA 0.784 5.125 4.340 0.001 0.000 0.320 7 R C -1.392 174.924 176.300 0.027 0.000 0.956 7 R CA -0.244 55.868 56.100 0.021 0.000 0.836 7 R CB 1.405 31.721 30.300 0.027 0.000 1.151 7 R HN 0.777 nan 8.270 nan 0.000 0.450 8 L N 3.171 124.407 121.223 0.023 0.000 2.354 8 L HA 0.661 5.002 4.340 0.001 0.000 0.269 8 L C -0.992 175.891 176.870 0.022 0.000 1.005 8 L CA -0.840 54.019 54.840 0.031 0.000 0.819 8 L CB 1.613 43.699 42.059 0.045 0.000 1.311 8 L HN 0.670 nan 8.230 nan 0.000 0.423 9 R N 3.866 124.383 120.500 0.028 0.000 2.473 9 R HA 0.467 4.808 4.340 0.001 0.000 0.303 9 R C -1.104 175.214 176.300 0.029 0.000 1.002 9 R CA -0.608 55.502 56.100 0.017 0.000 0.884 9 R CB 0.986 31.291 30.300 0.009 0.000 1.173 9 R HN 0.634 nan 8.270 nan 0.000 0.464 10 R N 2.530 123.041 120.500 0.018 0.000 2.438 10 R HA 0.300 4.641 4.340 0.001 0.000 0.287 10 R C -0.597 175.717 176.300 0.024 0.000 1.077 10 R CA -0.512 55.609 56.100 0.036 0.000 1.034 10 R CB 1.428 31.719 30.300 -0.016 0.000 0.993 10 R HN 0.201 nan 8.270 nan 0.000 0.459 11 V N 3.031 122.968 119.914 0.037 0.000 2.540 11 V HA 0.224 4.345 4.120 0.001 0.000 0.302 11 V C -0.611 175.495 176.094 0.020 0.000 1.035 11 V CA -0.963 61.348 62.300 0.018 0.000 0.873 11 V CB 1.909 33.737 31.823 0.009 0.000 0.992 11 V HN 0.835 nan 8.190 nan 0.000 0.428 12 N N 2.436 121.142 118.700 0.011 0.000 2.518 12 N HA 0.644 5.385 4.740 0.001 0.000 0.254 12 N C -0.853 174.660 175.510 0.005 0.000 0.979 12 N CA -0.603 52.453 53.050 0.011 0.000 0.930 12 N CB 1.438 39.930 38.487 0.008 0.000 1.152 12 N HN 0.663 nan 8.380 nan 0.000 0.505 13 T N -0.217 114.340 114.554 0.005 0.000 3.999 13 T HA 0.168 4.519 4.350 0.001 0.000 0.222 13 T C -0.183 174.518 174.700 0.001 0.000 0.996 13 T CA -0.529 61.571 62.100 0.001 0.000 1.598 13 T CB 0.061 68.927 68.868 -0.003 0.000 0.762 13 T HN 0.438 nan 8.240 nan 0.000 0.632 14 D N 0.565 120.968 120.400 0.005 0.000 2.657 14 D HA -0.213 4.427 4.640 0.001 0.000 0.173 14 D C 1.372 177.676 176.300 0.006 0.000 1.460 14 D CA 2.600 56.603 54.000 0.005 0.000 1.277 14 D CB -0.906 39.896 40.800 0.004 0.000 1.156 14 D HN 0.761 nan 8.370 nan 0.000 0.430 15 G N -1.034 107.768 108.800 0.003 0.000 2.574 15 G HA2 0.583 4.544 3.960 0.001 0.000 0.248 15 G HA3 0.583 4.544 3.960 0.001 0.000 0.248 15 G C 0.179 175.079 174.900 0.001 0.000 1.422 15 G CA -0.488 44.613 45.100 0.003 0.000 1.051 15 G HN 0.121 nan 8.290 nan 0.000 0.560 19 A N 0.993 123.809 122.820 -0.008 0.000 2.604 19 A HA 0.732 5.053 4.320 0.001 0.000 0.295 19 A C -1.520 176.054 177.584 -0.017 0.000 1.067 19 A CA -0.520 51.543 52.037 0.043 0.000 0.683 19 A CB 1.293 20.402 19.000 0.182 0.000 1.281 19 A HN 0.004 nan 8.150 nan 0.000 0.407 20 I N 0.925 121.497 120.570 0.003 0.000 2.460 20 I HA 0.729 4.899 4.170 0.001 0.000 0.298 20 I C 0.491 176.618 176.117 0.016 0.000 0.989 20 I CA 0.177 61.475 61.300 -0.002 0.000 1.173 20 I CB 1.957 39.957 38.000 -0.001 0.000 1.338 20 I HN 0.965 nan 8.210 nan 0.000 0.456 21 A N 3.681 126.512 122.820 0.018 0.000 2.498 21 A HA 0.883 5.203 4.320 0.001 0.000 0.298 21 A C -1.004 176.608 177.584 0.048 0.000 1.075 21 A CA -0.538 51.518 52.037 0.031 0.000 0.714 21 A CB 1.479 20.491 19.000 0.020 0.000 1.299 21 A HN 0.525 nan 8.150 nan 0.000 0.407 22 S N 0.362 116.097 115.700 0.058 0.000 2.501 22 S HA 0.761 5.232 4.470 0.001 0.000 0.301 22 S C -0.227 174.366 174.600 -0.011 0.000 1.096 22 S CA -0.394 57.834 58.200 0.046 0.000 1.063 22 S CB 0.948 64.229 63.200 0.135 0.000 1.042 22 S HN 0.888 nan 8.310 nan 0.000 0.494 23 I N -0.904 119.631 120.570 -0.058 0.000 2.892 23 I HA 0.748 4.919 4.170 0.001 0.000 0.306 23 I C -0.812 175.259 176.117 -0.077 0.000 1.078 23 I CA -0.688 60.584 61.300 -0.048 0.000 1.032 23 I CB 2.395 40.381 38.000 -0.024 0.000 1.229 23 I HN 0.324 nan 8.210 nan 0.000 0.435 24 T N 4.889 119.411 114.554 -0.054 0.000 2.786 24 T HA 0.562 4.913 4.350 0.001 0.000 0.283 24 T C -0.311 174.370 174.700 -0.031 0.000 0.992 24 T CA -0.436 61.636 62.100 -0.048 0.000 0.954 24 T CB 1.132 69.970 68.868 -0.051 0.000 0.934 24 T HN 0.367 nan 8.240 nan 0.000 0.440 25 L N 3.159 124.404 121.223 0.037 0.000 2.292 25 L HA 0.362 4.703 4.340 0.001 0.000 0.284 25 L C 0.315 177.192 176.870 0.013 0.000 1.065 25 L CA -0.580 54.279 54.840 0.031 0.000 0.806 25 L CB 0.552 42.667 42.059 0.093 0.000 1.175 25 L HN 0.674 nan 8.230 nan 0.000 0.431 26 D N 1.661 122.019 120.400 -0.071 0.000 2.911 26 D HA -0.252 4.389 4.640 0.001 0.000 0.227 26 D C 0.472 176.824 176.300 0.086 0.000 1.164 26 D CA 1.374 55.365 54.000 -0.015 0.000 0.782 26 D CB -1.060 39.771 40.800 0.053 0.000 1.094 26 D HN 0.942 nan 8.370 nan 0.000 0.425 27 H N -2.678 116.416 119.070 0.040 0.000 3.415 27 H HA -0.242 4.315 4.556 0.001 0.000 0.213 27 H C 1.238 176.591 175.328 0.042 0.000 1.091 27 H CA 1.748 57.815 56.048 0.033 0.000 1.182 27 H CB -1.514 28.263 29.762 0.024 0.000 1.160 27 H HN 0.666 nan 8.280 nan 0.000 0.319 28 E N -1.367 118.920 120.200 0.144 0.000 2.642 28 E HA 0.155 4.506 4.350 0.001 0.000 0.206 28 E C -0.328 176.377 176.600 0.175 0.000 0.939 28 E CA -0.281 56.202 56.400 0.138 0.000 1.372 28 E CB 0.564 30.346 29.700 0.137 0.000 1.334 28 E HN 0.210 nan 8.360 nan 0.000 0.709 29 F N 1.942 121.882 119.950 -0.016 0.000 2.518 29 F HA 0.495 5.023 4.527 0.001 0.000 0.323 29 F C -1.085 174.673 175.800 -0.071 0.000 1.129 29 F CA -0.907 57.072 58.000 -0.035 0.000 0.920 29 F CB 1.808 40.791 39.000 -0.028 0.000 1.160 29 F HN -0.233 nan 8.300 nan 0.000 0.440 30 V N 6.345 125.928 119.914 -0.551 0.000 2.459 30 V HA 0.518 4.639 4.120 0.001 0.000 0.295 30 V C -0.778 174.955 176.094 -0.601 0.000 1.029 30 V CA -0.840 61.187 62.300 -0.454 0.000 0.874 30 V CB 1.667 33.229 31.823 -0.434 0.000 0.985 30 V HN 0.522 nan 8.190 nan 0.000 0.438 31 V N 4.807 124.490 119.914 -0.384 0.000 2.409 31 V HA 0.501 4.622 4.120 0.001 0.000 0.291 31 V C -0.213 175.701 176.094 -0.300 0.000 1.020 31 V CA -0.658 61.476 62.300 -0.277 0.000 0.848 31 V CB 1.274 33.072 31.823 -0.043 0.000 0.990 31 V HN 0.836 nan 8.190 nan 0.000 0.430 32 H N 2.255 121.297 119.070 -0.047 0.000 2.530 32 H HA 0.374 4.931 4.556 0.001 0.000 0.342 32 H C 0.265 175.585 175.328 -0.014 0.000 1.312 32 H CA -0.497 55.531 56.048 -0.033 0.000 1.376 32 H CB 0.943 30.681 29.762 -0.040 0.000 1.692 32 H HN 0.733 nan 8.280 nan 0.000 0.622 33 D N -0.156 120.331 120.400 0.146 0.000 2.870 33 D HA -0.155 4.486 4.640 0.001 0.000 0.228 33 D C -0.716 175.610 176.300 0.045 0.000 1.147 33 D CA 0.403 54.446 54.000 0.072 0.000 0.757 33 D CB -1.396 39.445 40.800 0.068 0.000 1.091 33 D HN 0.314 nan 8.370 nan 0.000 0.429 34 I N 0.319 120.910 120.570 0.035 0.000 2.342 34 I HA 0.306 4.477 4.170 0.001 0.000 0.291 34 I C 0.859 176.966 176.117 -0.018 0.000 1.010 34 I CA -0.498 60.810 61.300 0.013 0.000 1.308 34 I CB 1.098 39.103 38.000 0.010 0.000 1.400 34 I HN -0.165 nan 8.210 nan 0.000 0.488 35 R N 4.380 124.854 120.500 -0.043 0.000 2.407 35 R HA 0.543 4.884 4.340 0.001 0.000 0.303 35 R C -1.120 175.067 176.300 -0.189 0.000 0.981 35 R CA -0.510 55.530 56.100 -0.100 0.000 0.905 35 R CB 1.636 31.875 30.300 -0.101 0.000 1.099 35 R HN 0.340 nan 8.270 nan 0.000 0.459 36 V N 5.580 125.349 119.914 -0.241 0.000 2.350 36 V HA 0.413 4.534 4.120 0.001 0.000 0.276 36 V C -0.017 175.815 176.094 -0.436 0.000 1.028 36 V CA -0.421 61.645 62.300 -0.390 0.000 0.860 36 V CB 0.872 32.394 31.823 -0.502 0.000 0.990 36 V HN 0.605 nan 8.190 nan 0.000 0.453 37 I N 3.402 123.582 120.570 -0.650 0.000 2.465 37 I HA 0.348 4.519 4.170 0.001 0.000 0.291 37 I C -0.338 175.473 176.117 -0.510 0.000 1.014 37 I CA -0.622 60.300 61.300 -0.630 0.000 1.093 37 I CB 2.090 39.530 38.000 -0.934 0.000 1.267 37 I HN 0.460 nan 8.210 nan 0.000 0.431 38 D N 5.717 125.992 120.400 -0.208 0.000 2.416 38 D HA 0.214 4.855 4.640 0.001 0.000 0.240 38 D C 0.479 176.834 176.300 0.093 0.000 1.250 38 D CA 0.229 54.200 54.000 -0.049 0.000 0.967 38 D CB 0.525 41.316 40.800 -0.014 0.000 1.059 38 D HN 0.649 nan 8.370 nan 0.000 0.512 39 G N 3.046 112.005 108.800 0.265 0.000 2.621 39 G HA2 -0.045 3.916 3.960 0.001 0.000 0.271 39 G HA3 -0.045 3.916 3.960 0.001 0.000 0.271 39 G C 1.203 176.204 174.900 0.168 0.000 1.236 39 G CA -0.502 44.819 45.100 0.368 0.000 0.958 39 G HN 0.399 nan 8.290 nan 0.000 0.512 40 N N 0.736 119.503 118.700 0.112 0.000 2.007 40 N HA -0.143 4.598 4.740 0.001 0.000 0.197 40 N C 1.519 177.064 175.510 0.059 0.000 1.050 40 N CA 1.343 54.431 53.050 0.063 0.000 0.856 40 N CB -0.266 38.241 38.487 0.034 0.000 1.050 40 N HN 0.516 nan 8.380 nan 0.000 0.423 41 N N 1.371 120.101 118.700 0.050 0.000 2.482 41 N HA 0.189 4.930 4.740 0.001 0.000 0.220 41 N C 0.890 176.447 175.510 0.078 0.000 1.255 41 N CA 0.628 53.707 53.050 0.047 0.000 0.850 41 N CB -0.165 38.336 38.487 0.023 0.000 1.127 41 N HN 0.346 nan 8.380 nan 0.000 0.475 42 G N 0.217 109.079 108.800 0.102 0.000 2.685 42 G HA2 -0.221 3.739 3.960 0.001 0.000 0.387 42 G HA3 -0.221 3.739 3.960 0.001 0.000 0.387 42 G C -0.568 174.425 174.900 0.155 0.000 1.324 42 G CA -0.959 44.207 45.100 0.109 0.000 0.878 42 G HN 0.251 nan 8.290 nan 0.000 0.527 43 L N 0.751 122.029 121.223 0.090 0.000 2.584 43 L HA 0.406 4.747 4.340 0.001 0.000 0.272 43 L C 0.855 177.792 176.870 0.113 0.000 1.195 43 L CA 0.339 55.182 54.840 0.005 0.000 0.920 43 L CB -0.615 41.392 42.059 -0.087 0.000 1.173 43 L HN 0.620 nan 8.230 nan 0.000 0.489 44 F N 2.688 122.604 119.950 -0.056 0.000 2.631 44 F HA 0.813 5.341 4.527 0.001 0.000 0.328 44 F C -0.460 175.303 175.800 -0.062 0.000 1.067 44 F CA -1.378 56.597 58.000 -0.043 0.000 0.969 44 F CB 1.315 40.303 39.000 -0.019 0.000 1.332 44 F HN 0.130 nan 8.300 nan 0.000 0.490 45 V N 0.525 120.484 119.914 0.074 0.000 2.732 45 V HA 0.990 5.110 4.120 0.001 0.000 0.310 45 V C -0.579 175.589 176.094 0.123 0.000 1.053 45 V CA -0.048 62.224 62.300 -0.045 0.000 0.957 45 V CB 0.861 32.657 31.823 -0.045 0.000 1.018 45 V HN 1.520 nan 8.190 nan 0.000 0.452 49 S N 1.255 117.004 115.700 0.082 0.000 2.566 49 S HA 0.865 5.336 4.470 0.001 0.000 0.298 49 S C -0.509 174.145 174.600 0.090 0.000 1.083 49 S CA -0.731 57.529 58.200 0.100 0.000 0.978 49 S CB 2.575 65.856 63.200 0.135 0.000 1.073 49 S HN 0.453 nan 8.310 nan 0.000 0.491 57 F N 0.397 120.345 119.950 -0.003 0.000 2.745 57 F HA 0.831 5.359 4.527 0.001 0.000 0.343 57 F C -0.443 175.357 175.800 0.001 0.000 1.196 57 F CA -0.849 57.152 58.000 0.002 0.000 1.021 57 F CB 0.845 39.852 39.000 0.011 0.000 1.297 57 F HN -0.185 nan 8.300 nan 0.000 0.486 58 R N 0.638 121.162 120.500 0.041 0.000 2.947 58 R HA 0.381 4.721 4.340 0.001 0.000 0.253 58 R C -1.216 175.105 176.300 0.034 0.000 1.208 58 R CA -0.868 55.224 56.100 -0.014 0.000 1.012 58 R CB 1.518 31.755 30.300 -0.105 0.000 1.267 58 R HN 0.605 nan 8.270 nan 0.000 0.473 59 D N 1.473 121.887 120.400 0.024 0.000 2.450 59 D HA 0.084 4.725 4.640 0.001 0.000 0.247 59 D C 1.348 177.683 176.300 0.059 0.000 1.162 59 D CA 0.304 54.350 54.000 0.078 0.000 0.879 59 D CB 0.672 41.576 40.800 0.174 0.000 1.163 59 D HN 0.376 nan 8.370 nan 0.000 0.472 60 I N 0.656 121.272 120.570 0.076 0.000 2.439 60 I HA -0.148 4.023 4.170 0.001 0.000 0.251 60 I C 1.240 177.414 176.117 0.095 0.000 1.139 60 I CA 1.044 62.387 61.300 0.072 0.000 1.438 60 I CB 0.321 38.365 38.000 0.072 0.000 1.085 60 I HN 0.204 nan 8.210 nan 0.000 0.427 61 T N 0.722 115.347 114.554 0.118 0.000 2.963 61 T HA 0.218 4.569 4.350 0.001 0.000 0.328 61 T C -1.025 173.772 174.700 0.162 0.000 1.048 61 T CA -0.373 61.806 62.100 0.132 0.000 1.033 61 T CB -0.010 68.929 68.868 0.118 0.000 1.010 61 T HN 0.140 nan 8.240 nan 0.000 0.469 62 H N 6.191 125.280 119.070 0.032 0.000 2.708 62 H HA 0.412 4.969 4.556 0.001 0.000 0.320 62 H C -2.332 173.003 175.328 0.011 0.000 0.991 62 H CA -2.042 54.018 56.048 0.020 0.000 1.243 62 H CB 1.708 31.478 29.762 0.013 0.000 1.446 62 H HN 0.404 nan 8.280 nan 0.000 0.502 63 P HA 0.058 nan 4.420 nan 0.000 0.267 63 P C 1.182 178.161 177.300 -0.535 0.000 1.209 63 P CA -0.072 62.837 63.100 -0.318 0.000 0.763 63 P CB 1.256 32.831 31.700 -0.208 0.000 0.816 64 I N 1.642 122.055 120.570 -0.261 0.000 2.454 64 I HA -0.247 3.923 4.170 0.001 0.000 0.254 64 I C 0.952 176.995 176.117 -0.123 0.000 1.156 64 I CA 1.288 62.499 61.300 -0.148 0.000 1.433 64 I CB -0.440 37.540 38.000 -0.034 0.000 1.082 64 I HN 0.547 nan 8.210 nan 0.000 0.432 65 N N -2.193 116.431 118.700 -0.125 0.000 2.525 65 N HA 0.138 4.878 4.740 0.001 0.000 0.270 65 N C 0.513 175.976 175.510 -0.079 0.000 1.321 65 N CA -0.194 52.808 53.050 -0.080 0.000 0.797 65 N CB 0.930 39.390 38.487 -0.044 0.000 1.529 65 N HN -0.131 nan 8.380 nan 0.000 0.491 66 S N -0.566 115.104 115.700 -0.049 0.000 2.419 66 S HA -0.215 4.256 4.470 0.001 0.000 0.233 66 S C 1.693 176.275 174.600 -0.029 0.000 1.016 66 S CA 1.333 59.511 58.200 -0.036 0.000 0.974 66 S CB -0.901 62.287 63.200 -0.021 0.000 0.786 66 S HN 0.728 nan 8.310 nan 0.000 0.492 67 S N 1.573 117.257 115.700 -0.027 0.000 2.387 67 S HA -0.128 4.342 4.470 0.001 0.000 0.226 67 S C 2.096 176.681 174.600 -0.025 0.000 1.026 67 S CA 1.582 59.770 58.200 -0.020 0.000 0.972 67 S CB -1.387 61.803 63.200 -0.017 0.000 0.814 67 S HN 0.733 nan 8.310 nan 0.000 0.477 68 T N 0.716 115.247 114.554 -0.037 0.000 2.857 68 T HA -0.028 4.323 4.350 0.001 0.000 0.266 68 T C 1.997 176.671 174.700 -0.043 0.000 1.048 68 T CA 1.225 63.301 62.100 -0.041 0.000 1.139 68 T CB -0.586 68.252 68.868 -0.050 0.000 0.874 68 T HN 0.514 nan 8.240 nan 0.000 0.455 69 R N 0.243 120.711 120.500 -0.055 0.000 2.103 69 R HA -0.076 4.265 4.340 0.001 0.000 0.242 69 R C 2.633 178.924 176.300 -0.015 0.000 1.142 69 R CA 1.895 57.971 56.100 -0.041 0.000 0.960 69 R CB -1.115 29.159 30.300 -0.043 0.000 0.858 69 R HN 0.562 nan 8.270 nan 0.000 0.439 70 G N 0.920 109.713 108.800 -0.012 0.000 2.491 70 G HA2 -0.318 3.643 3.960 0.001 0.000 0.218 70 G HA3 -0.318 3.643 3.960 0.001 0.000 0.218 70 G C 1.256 176.157 174.900 0.002 0.000 1.180 70 G CA 1.082 46.182 45.100 0.000 0.000 0.774 70 G HN 0.330 nan 8.290 nan 0.000 0.562 71 K N -0.264 120.133 120.400 -0.005 0.000 2.077 71 K HA -0.163 4.157 4.320 0.001 0.000 0.213 71 K C 2.492 179.091 176.600 -0.002 0.000 1.051 71 K CA 1.681 57.966 56.287 -0.004 0.000 0.929 71 K CB -0.290 32.203 32.500 -0.011 0.000 0.715 71 K HN 0.413 nan 8.250 nan 0.000 0.451 72 I N 0.553 121.121 120.570 -0.004 0.000 2.206 72 I HA -0.255 3.916 4.170 0.001 0.000 0.239 72 I C 2.545 178.665 176.117 0.006 0.000 1.078 72 I CA 1.014 62.313 61.300 -0.001 0.000 1.367 72 I CB -0.318 37.680 38.000 -0.003 0.000 1.078 72 I HN 0.187 nan 8.210 nan 0.000 0.413 73 Q N 0.771 120.577 119.800 0.010 0.000 2.082 73 Q HA -0.293 4.048 4.340 0.001 0.000 0.211 73 Q C 1.905 177.918 176.000 0.022 0.000 1.002 73 Q CA 2.157 57.970 55.803 0.018 0.000 0.868 73 Q CB -0.289 28.466 28.738 0.029 0.000 0.931 73 Q HN 0.496 nan 8.270 nan 0.000 0.414 74 D N -0.177 120.238 120.400 0.025 0.000 2.104 74 D HA -0.144 4.497 4.640 0.001 0.000 0.194 74 D C 1.772 178.094 176.300 0.037 0.000 0.994 74 D CA 1.435 55.456 54.000 0.035 0.000 0.830 74 D CB -0.220 40.598 40.800 0.029 0.000 0.959 74 D HN 0.294 nan 8.370 nan 0.000 0.452 75 A N 0.634 123.468 122.820 0.023 0.000 1.933 75 A HA -0.117 4.204 4.320 0.001 0.000 0.218 75 A C 2.560 180.160 177.584 0.026 0.000 1.175 75 A CA 1.083 53.133 52.037 0.022 0.000 0.628 75 A CB -0.621 18.384 19.000 0.008 0.000 0.814 75 A HN 0.141 nan 8.150 nan 0.000 0.444 76 V N -0.018 119.908 119.914 0.019 0.000 2.270 76 V HA -0.230 3.891 4.120 0.001 0.000 0.245 76 V C 2.518 178.630 176.094 0.030 0.000 1.043 76 V CA 1.931 64.241 62.300 0.016 0.000 1.014 76 V CB -0.738 31.082 31.823 -0.006 0.000 0.645 76 V HN 0.577 nan 8.190 nan 0.000 0.447 77 L N 0.124 121.363 121.223 0.026 0.000 2.191 77 L HA -0.195 4.146 4.340 0.001 0.000 0.212 77 L C 2.181 179.134 176.870 0.138 0.000 1.103 77 L CA 1.686 56.555 54.840 0.049 0.000 0.769 77 L CB -0.773 41.330 42.059 0.074 0.000 0.908 77 L HN 0.470 nan 8.230 nan 0.000 0.438 78 N N -0.425 118.345 118.700 0.116 0.000 2.142 78 N HA -0.220 4.521 4.740 0.001 0.000 0.186 78 N C 1.795 177.365 175.510 0.101 0.000 1.023 78 N CA 0.833 53.957 53.050 0.124 0.000 0.852 78 N CB 0.033 38.568 38.487 0.079 0.000 0.998 78 N HN 0.208 nan 8.380 nan 0.000 0.424 79 E N 0.652 120.895 120.200 0.071 0.000 2.150 79 E HA -0.186 4.165 4.350 0.001 0.000 0.193 79 E C 1.561 178.182 176.600 0.035 0.000 0.985 79 E CA 1.030 57.457 56.400 0.046 0.000 0.814 79 E CB -0.298 29.423 29.700 0.036 0.000 0.752 79 E HN 0.466 nan 8.360 nan 0.000 0.466 80 Y N -0.196 120.045 120.300 -0.099 0.000 2.293 80 Y HA -0.098 4.453 4.550 0.001 0.000 0.291 80 Y C 1.175 176.940 175.900 -0.225 0.000 1.137 80 Y CA 1.953 59.935 58.100 -0.197 0.000 1.202 80 Y CB -0.023 38.254 38.460 -0.305 0.000 0.990 80 Y HN 0.201 nan 8.280 nan 0.000 0.537 81 H N 0.278 119.397 119.070 0.081 0.000 2.507 81 H HA 0.297 4.854 4.556 0.001 0.000 0.294 81 H C 0.049 175.363 175.328 -0.023 0.000 1.064 81 H CA -0.218 55.837 56.048 0.011 0.000 1.138 81 H CB -0.024 29.790 29.762 0.085 0.000 1.515 81 H HN 0.109 nan 8.280 nan 0.000 0.547 82 R N 0.079 120.601 120.500 0.035 0.000 3.460 82 R HA -0.209 4.132 4.340 0.001 0.000 0.254 82 R C 0.316 176.639 176.300 0.039 0.000 1.028 82 R CA -0.024 56.085 56.100 0.014 0.000 0.688 82 R CB -1.215 29.071 30.300 -0.022 0.000 1.062 82 R HN 0.299 nan 8.270 nan 0.000 0.463 83 L N -0.877 120.387 121.223 0.067 0.000 2.179 83 L HA 0.023 4.364 4.340 0.001 0.000 0.208 83 L C 2.483 179.375 176.870 0.036 0.000 1.096 83 L CA 2.299 57.173 54.840 0.056 0.000 0.779 83 L CB -0.672 41.432 42.059 0.075 0.000 0.922 83 L HN 0.457 nan 8.230 nan 0.000 0.443 84 G N -1.939 106.881 108.800 0.034 0.000 2.920 84 G HA2 -0.123 3.838 3.960 0.001 0.000 0.208 84 G HA3 -0.123 3.838 3.960 0.001 0.000 0.208 84 G C 0.474 175.385 174.900 0.017 0.000 1.159 84 G CA -0.185 44.930 45.100 0.025 0.000 0.784 84 G HN 0.217 nan 8.290 nan 0.000 0.535 85 D N 1.314 121.723 120.400 0.015 0.000 2.342 85 D HA 0.110 4.751 4.640 0.001 0.000 0.260 85 D C 1.301 177.606 176.300 0.008 0.000 1.278 85 D CA 0.427 54.432 54.000 0.008 0.000 0.910 85 D CB 1.035 41.837 40.800 0.004 0.000 1.079 85 D HN 0.212 nan 8.370 nan 0.000 0.496 86 T N 0.334 114.892 114.554 0.007 0.000 3.176 86 T HA 0.243 4.594 4.350 0.001 0.000 0.263 86 T C 0.465 175.168 174.700 0.005 0.000 1.021 86 T CA -0.390 61.714 62.100 0.007 0.000 0.905 86 T CB 0.613 69.486 68.868 0.008 0.000 1.057 86 T HN 0.547 nan 8.240 nan 0.000 0.558 87 E N 0.000 120.202 120.200 0.003 0.000 2.725 87 E HA 0.000 4.351 4.350 0.001 0.000 0.291 87 E CA 0.000 56.401 56.400 0.001 0.000 0.976 87 E CB 0.000 29.701 29.700 0.002 0.000 0.812 87 E HN 0.000 nan 8.360 nan 0.000 0.440