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 1d3b_1_E DATA FIRST_RESID 2 DATA SEQUENCE SIGVPIKVLH EAEGHIVTCE TNTGEVYRGK LIEAEDNMNC QMSNITVTYR DATA SEQUENCE DGRVAQLEQV YIRGCKIRFL ILPD 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 2 S HA 0.000 nan 4.470 nan 0.000 0.000 2 S C 0.000 174.598 174.600 -0.003 0.000 0.000 2 S CA 0.000 58.199 58.200 -0.002 0.000 0.000 2 S CB 0.000 63.198 63.200 -0.004 0.000 0.000 3 I N 0.128 120.695 120.570 -0.005 0.000 3.645 3 I HA 0.686 4.856 4.170 0.000 0.000 0.300 3 I C 0.969 177.084 176.117 -0.003 0.000 1.260 3 I CA 0.582 61.879 61.300 -0.006 0.000 1.365 3 I CB 0.564 38.557 38.000 -0.011 0.000 1.077 3 I HN 0.536 nan 8.210 nan 0.000 0.439 4 G N 1.013 109.812 108.800 -0.002 0.000 2.497 4 G HA2 -0.056 3.904 3.960 0.000 0.000 0.686 4 G HA3 -0.056 3.904 3.960 0.000 0.000 0.686 4 G C -0.711 174.187 174.900 -0.003 0.000 1.288 4 G CA -0.539 44.563 45.100 0.002 0.000 0.899 4 G HN 0.105 nan 8.290 nan 0.000 0.608 5 V N 2.111 122.025 119.914 -0.000 0.000 2.763 5 V HA 0.168 4.288 4.120 0.000 0.000 0.306 5 V C -0.320 175.761 176.094 -0.020 0.000 1.059 5 V CA 0.254 62.550 62.300 -0.007 0.000 1.138 5 V CB 1.229 33.052 31.823 0.001 0.000 0.940 5 V HN 0.684 nan 8.190 nan 0.000 0.489 6 P HA -0.220 nan 4.420 nan 0.000 0.217 6 P C 1.704 178.958 177.300 -0.077 0.000 1.158 6 P CA 1.229 64.304 63.100 -0.042 0.000 0.887 6 P CB 0.089 31.769 31.700 -0.033 0.000 0.792 7 I N -0.545 119.965 120.570 -0.100 0.000 2.286 7 I HA -0.233 3.938 4.170 0.000 0.000 0.248 7 I C 1.861 177.809 176.117 -0.282 0.000 1.115 7 I CA 1.701 62.873 61.300 -0.212 0.000 1.392 7 I CB -0.566 37.342 38.000 -0.154 0.000 1.065 7 I HN -0.162 nan 8.210 nan 0.000 0.418 8 K N -0.421 119.934 120.400 -0.076 0.000 2.057 8 K HA -0.097 4.223 4.320 0.000 0.000 0.206 8 K C 2.060 178.666 176.600 0.010 0.000 1.050 8 K CA 1.660 57.965 56.287 0.031 0.000 0.935 8 K CB -0.327 32.202 32.500 0.049 0.000 0.715 8 K HN 0.256 nan 8.250 nan 0.000 0.439 9 V N 1.773 121.670 119.914 -0.028 0.000 2.343 9 V HA -0.228 3.892 4.120 0.000 0.000 0.247 9 V C 2.231 178.301 176.094 -0.039 0.000 1.051 9 V CA 1.281 63.565 62.300 -0.027 0.000 1.036 9 V CB -0.386 31.418 31.823 -0.032 0.000 0.654 9 V HN 0.236 nan 8.190 nan 0.000 0.451 10 L N -0.336 120.833 121.223 -0.090 0.000 2.046 10 L HA -0.164 4.176 4.340 0.000 0.000 0.208 10 L C 2.503 179.350 176.870 -0.039 0.000 1.077 10 L CA 2.026 56.809 54.840 -0.095 0.000 0.747 10 L CB -1.051 40.906 42.059 -0.171 0.000 0.896 10 L HN 0.360 nan 8.230 nan 0.000 0.432 11 H N 0.287 119.366 119.070 0.015 0.000 2.352 11 H HA -0.132 4.424 4.556 0.000 0.000 0.299 11 H C 2.048 177.394 175.328 0.031 0.000 1.097 11 H CA 1.813 57.876 56.048 0.024 0.000 1.311 11 H CB -0.177 29.597 29.762 0.020 0.000 1.377 11 H HN 0.548 nan 8.280 nan 0.000 0.504 12 E N 0.101 120.381 120.200 0.134 0.000 2.409 12 E HA 0.010 4.360 4.350 0.000 0.000 0.198 12 E C 1.993 178.616 176.600 0.039 0.000 1.024 12 E CA 0.479 56.925 56.400 0.076 0.000 0.861 12 E CB 0.148 29.861 29.700 0.022 0.000 0.788 12 E HN 0.381 nan 8.360 nan 0.000 0.521 13 A N 1.173 124.017 122.820 0.040 0.000 2.169 13 A HA -0.047 4.273 4.320 0.000 0.000 0.212 13 A C 0.628 178.348 177.584 0.225 0.000 1.153 13 A CA 0.046 52.104 52.037 0.035 0.000 0.756 13 A CB -0.020 18.988 19.000 0.013 0.000 0.813 13 A HN 0.118 nan 8.150 nan 0.000 0.471 14 E N -0.795 119.528 120.200 0.204 0.000 2.415 14 E HA 0.334 4.684 4.350 0.000 0.000 0.263 14 E C 1.097 177.811 176.600 0.190 0.000 0.995 14 E CA 0.569 57.075 56.400 0.177 0.000 0.915 14 E CB 0.174 29.956 29.700 0.137 0.000 0.951 14 E HN 0.552 nan 8.360 nan 0.000 0.449 15 G N 2.636 111.484 108.800 0.081 0.000 2.195 15 G HA2 -0.234 3.726 3.960 0.000 0.000 0.246 15 G HA3 -0.234 3.726 3.960 0.000 0.000 0.246 15 G C -0.146 174.637 174.900 -0.195 0.000 0.984 15 G CA 0.130 45.189 45.100 -0.069 0.000 0.633 15 G HN 0.647 nan 8.290 nan 0.000 0.525 16 H N -0.568 118.518 119.070 0.027 0.000 2.676 16 H HA 0.716 5.272 4.556 0.000 0.000 0.352 16 H C 0.669 176.012 175.328 0.025 0.000 1.193 16 H CA -0.806 55.257 56.048 0.024 0.000 1.243 16 H CB 1.065 30.842 29.762 0.024 0.000 1.751 16 H HN 0.181 nan 8.280 nan 0.000 0.567 17 I N 2.423 123.088 120.570 0.157 0.000 2.496 17 I HA 0.184 4.354 4.170 0.000 0.000 0.285 17 I C -0.032 176.142 176.117 0.094 0.000 1.080 17 I CA -0.186 61.172 61.300 0.097 0.000 1.404 17 I CB 0.273 38.315 38.000 0.069 0.000 1.403 17 I HN 0.278 nan 8.210 nan 0.000 0.539 18 V N 2.320 122.279 119.914 0.075 0.000 3.102 18 V HA 0.664 4.784 4.120 0.000 0.000 0.312 18 V C -0.385 175.745 176.094 0.060 0.000 1.135 18 V CA -0.440 61.899 62.300 0.065 0.000 1.022 18 V CB 2.110 33.968 31.823 0.059 0.000 1.056 18 V HN 0.643 nan 8.190 nan 0.000 0.436 19 T N 1.953 116.546 114.554 0.064 0.000 2.812 19 T HA 0.507 4.857 4.350 0.000 0.000 0.282 19 T C -0.848 173.878 174.700 0.043 0.000 0.990 19 T CA -0.201 61.935 62.100 0.060 0.000 0.960 19 T CB 0.954 69.870 68.868 0.080 0.000 0.948 19 T HN 1.108 nan 8.240 nan 0.000 0.438 20 C N 4.340 123.648 119.300 0.014 0.000 2.319 20 C HA 0.621 5.081 4.460 0.000 0.000 0.323 20 C C -0.057 174.859 174.990 -0.124 0.000 1.277 20 C CA -0.614 58.373 59.018 -0.052 0.000 1.517 20 C CB -0.282 27.446 27.740 -0.020 0.000 2.206 20 C HN 1.033 nan 8.230 nan 0.000 0.486 21 E N 3.937 123.906 120.200 -0.386 0.000 2.133 21 E HA 0.490 4.840 4.350 0.000 0.000 0.274 21 E C 0.359 176.755 176.600 -0.339 0.000 0.930 21 E CA -0.192 55.937 56.400 -0.452 0.000 0.770 21 E CB 1.302 30.454 29.700 -0.912 0.000 1.104 21 E HN 0.851 nan 8.360 nan 0.000 0.403 22 T N 1.912 116.380 114.554 -0.144 0.000 2.816 22 T HA 0.170 4.520 4.350 0.000 0.000 0.282 22 T C 1.008 175.658 174.700 -0.083 0.000 0.993 22 T CA -0.677 61.372 62.100 -0.084 0.000 0.994 22 T CB 0.819 69.696 68.868 0.015 0.000 1.025 22 T HN 0.421 nan 8.240 nan 0.000 0.529 23 N N 0.625 119.296 118.700 -0.049 0.000 2.453 23 N HA -0.043 4.697 4.740 0.000 0.000 0.183 23 N C 1.470 176.975 175.510 -0.008 0.000 1.041 23 N CA 1.420 54.455 53.050 -0.025 0.000 0.900 23 N CB -0.386 38.092 38.487 -0.015 0.000 0.961 23 N HN 0.895 nan 8.380 nan 0.000 0.443 24 T N -3.693 110.862 114.554 0.001 0.000 3.176 24 T HA 0.441 4.791 4.350 0.000 0.000 0.263 24 T C 1.176 175.885 174.700 0.015 0.000 1.021 24 T CA 0.122 62.231 62.100 0.015 0.000 0.905 24 T CB 0.432 69.317 68.868 0.029 0.000 1.057 24 T HN 0.206 nan 8.240 nan 0.000 0.558 25 G N 1.165 109.961 108.800 -0.006 0.000 2.179 25 G HA2 -0.235 3.725 3.960 0.000 0.000 0.260 25 G HA3 -0.235 3.725 3.960 0.000 0.000 0.260 25 G C -0.216 174.666 174.900 -0.031 0.000 0.977 25 G CA -0.171 44.919 45.100 -0.017 0.000 0.641 25 G HN 0.594 nan 8.290 nan 0.000 0.533 26 E N -0.424 119.769 120.200 -0.013 0.000 2.366 26 E HA 0.562 4.912 4.350 0.000 0.000 0.266 26 E C 0.169 176.686 176.600 -0.139 0.000 1.051 26 E CA -0.257 56.093 56.400 -0.082 0.000 0.884 26 E CB 1.827 31.530 29.700 0.005 0.000 1.006 26 E HN 0.217 nan 8.360 nan 0.000 0.417 27 V N 3.759 123.500 119.914 -0.289 0.000 2.409 27 V HA 0.292 4.412 4.120 0.000 0.000 0.291 27 V C -1.245 174.654 176.094 -0.326 0.000 1.020 27 V CA -0.727 61.447 62.300 -0.210 0.000 0.848 27 V CB 0.488 32.217 31.823 -0.157 0.000 0.990 27 V HN 0.569 nan 8.190 nan 0.000 0.430 28 Y N 4.127 124.344 120.300 -0.138 0.000 2.328 28 Y HA 0.667 5.217 4.550 0.000 0.000 0.337 28 Y C 0.300 176.155 175.900 -0.074 0.000 0.966 28 Y CA -0.562 57.470 58.100 -0.114 0.000 1.136 28 Y CB 1.595 39.999 38.460 -0.093 0.000 1.170 28 Y HN 0.509 nan 8.280 nan 0.000 0.470 29 R N 2.224 122.757 120.500 0.054 0.000 2.513 29 R HA 0.811 5.151 4.340 0.000 0.000 0.301 29 R C -0.585 175.744 176.300 0.049 0.000 0.968 29 R CA -0.392 55.734 56.100 0.043 0.000 0.872 29 R CB 1.308 31.614 30.300 0.011 0.000 1.177 29 R HN 0.922 nan 8.270 nan 0.000 0.444 30 G N 2.355 111.188 108.800 0.055 0.000 2.340 30 G HA2 0.069 4.029 3.960 0.000 0.000 0.299 30 G HA3 0.069 4.029 3.960 0.000 0.000 0.299 30 G C -1.768 173.163 174.900 0.052 0.000 1.291 30 G CA -0.941 44.189 45.100 0.050 0.000 0.841 30 G HN 0.474 nan 8.290 nan 0.000 0.500 31 K N 0.262 120.689 120.400 0.045 0.000 2.339 31 K HA 0.409 4.729 4.320 0.000 0.000 0.286 31 K C -0.342 176.289 176.600 0.052 0.000 1.050 31 K CA -0.561 55.753 56.287 0.045 0.000 0.956 31 K CB 0.735 33.251 32.500 0.026 0.000 0.990 31 K HN 0.417 nan 8.250 nan 0.000 0.475 32 L N 6.853 128.116 121.223 0.067 0.000 2.361 32 L HA 0.087 4.427 4.340 0.000 0.000 0.278 32 L C 0.611 177.521 176.870 0.067 0.000 1.113 32 L CA 0.219 55.099 54.840 0.068 0.000 0.849 32 L CB 0.589 42.696 42.059 0.080 0.000 1.155 32 L HN 0.759 nan 8.230 nan 0.000 0.452 33 I N 2.629 123.235 120.570 0.061 0.000 2.729 33 I HA 0.215 4.385 4.170 0.000 0.000 0.256 33 I C 0.608 176.763 176.117 0.065 0.000 1.115 33 I CA 0.680 62.011 61.300 0.052 0.000 1.446 33 I CB -0.433 37.592 38.000 0.042 0.000 1.176 33 I HN 0.715 nan 8.210 nan 0.000 0.446 34 E N 0.523 120.772 120.200 0.081 0.000 2.321 34 E HA 0.580 4.930 4.350 0.000 0.000 0.281 34 E C -1.633 175.042 176.600 0.125 0.000 0.910 34 E CA -0.467 55.993 56.400 0.101 0.000 0.770 34 E CB 2.612 32.361 29.700 0.082 0.000 1.225 34 E HN 0.094 nan 8.360 nan 0.000 0.417 35 A N 4.133 127.053 122.820 0.166 0.000 2.287 35 A HA 0.479 4.799 4.320 0.000 0.000 0.317 35 A C -0.316 177.394 177.584 0.210 0.000 1.220 35 A CA -0.560 51.562 52.037 0.142 0.000 0.835 35 A CB 0.865 19.914 19.000 0.081 0.000 1.180 35 A HN 0.686 nan 8.150 nan 0.000 0.500 36 E N 0.951 121.238 120.200 0.145 0.000 2.385 36 E HA 0.110 4.460 4.350 0.000 0.000 0.254 36 E C -0.164 176.511 176.600 0.126 0.000 1.228 36 E CA -0.720 55.770 56.400 0.150 0.000 0.956 36 E CB 0.635 30.413 29.700 0.130 0.000 1.116 36 E HN 0.644 nan 8.360 nan 0.000 0.507 37 D N 0.741 121.211 120.400 0.115 0.000 2.218 37 D HA -0.137 4.504 4.640 0.000 0.000 0.204 37 D C 1.085 177.402 176.300 0.028 0.000 0.976 37 D CA 1.025 55.075 54.000 0.083 0.000 0.853 37 D CB -0.208 40.636 40.800 0.073 0.000 0.939 37 D HN 0.362 nan 8.370 nan 0.000 0.481 38 N N 0.113 118.826 118.700 0.022 0.000 2.322 38 N HA -0.029 4.711 4.740 0.000 0.000 0.194 38 N C 0.684 176.176 175.510 -0.030 0.000 1.126 38 N CA 0.056 53.103 53.050 -0.004 0.000 0.845 38 N CB -0.256 38.231 38.487 0.001 0.000 0.976 38 N HN 0.103 nan 8.380 nan 0.000 0.475 39 M N -2.251 117.329 119.600 -0.034 0.000 2.921 39 M HA -0.206 4.274 4.480 0.000 0.000 0.206 39 M C -1.124 175.125 176.300 -0.087 0.000 0.574 39 M CA 0.258 55.523 55.300 -0.060 0.000 0.746 39 M CB -2.027 30.532 32.600 -0.068 0.000 2.693 39 M HN 0.080 nan 8.290 nan 0.000 0.439 40 N N 1.031 119.677 118.700 -0.090 0.000 2.475 40 N HA 0.337 5.077 4.740 0.000 0.000 0.267 40 N C -0.481 174.956 175.510 -0.122 0.000 1.169 40 N CA 0.113 53.029 53.050 -0.224 0.000 0.947 40 N CB 0.665 39.009 38.487 -0.238 0.000 1.061 40 N HN 0.264 nan 8.380 nan 0.000 0.466 41 C N 2.148 121.337 119.300 -0.185 0.000 2.379 41 C HA 0.357 4.817 4.460 0.000 0.000 0.323 41 C C 0.012 175.038 174.990 0.059 0.000 1.262 41 C CA -0.962 58.035 59.018 -0.034 0.000 1.581 41 C CB 1.116 28.821 27.740 -0.059 0.000 2.221 41 C HN 0.483 nan 8.230 nan 0.000 0.497 42 Q N 2.977 122.877 119.800 0.166 0.000 2.274 42 Q HA 0.589 4.929 4.340 0.000 0.000 0.256 42 Q C -0.604 175.447 176.000 0.085 0.000 0.927 42 Q CA 0.375 56.286 55.803 0.181 0.000 0.939 42 Q CB 1.683 30.506 28.738 0.141 0.000 1.201 42 Q HN 0.719 nan 8.270 nan 0.000 0.426 43 M N 0.977 120.615 119.600 0.062 0.000 2.572 43 M HA 0.452 4.932 4.480 0.000 0.000 0.299 43 M C -0.417 175.912 176.300 0.048 0.000 1.205 43 M CA -0.710 54.617 55.300 0.046 0.000 0.876 43 M CB 2.567 35.186 32.600 0.031 0.000 1.728 43 M HN 0.648 nan 8.290 nan 0.000 0.458 44 S N 0.168 115.895 115.700 0.044 0.000 2.632 44 S HA 0.574 5.044 4.470 0.000 0.000 0.289 44 S C -0.461 174.163 174.600 0.040 0.000 1.115 44 S CA -0.901 57.323 58.200 0.040 0.000 0.889 44 S CB 1.505 64.722 63.200 0.029 0.000 1.116 44 S HN 0.804 nan 8.310 nan 0.000 0.486 45 N N 0.570 119.293 118.700 0.038 0.000 2.669 45 N HA -0.165 4.575 4.740 0.000 0.000 0.266 45 N C -0.401 175.132 175.510 0.038 0.000 1.024 45 N CA 1.199 54.268 53.050 0.033 0.000 0.766 45 N CB -1.589 36.912 38.487 0.023 0.000 0.898 45 N HN 0.900 nan 8.380 nan 0.000 0.548 46 I N -2.910 117.692 120.570 0.053 0.000 2.664 46 I HA 0.570 4.740 4.170 0.000 0.000 0.308 46 I C 0.478 176.610 176.117 0.026 0.000 0.984 46 I CA -0.310 61.025 61.300 0.058 0.000 1.213 46 I CB 1.624 39.697 38.000 0.123 0.000 1.379 46 I HN -0.031 nan 8.210 nan 0.000 0.501 47 T N 4.539 119.089 114.554 -0.007 0.000 2.770 47 T HA 0.539 4.889 4.350 0.000 0.000 0.283 47 T C -0.729 173.870 174.700 -0.168 0.000 0.988 47 T CA -0.439 61.622 62.100 -0.066 0.000 0.957 47 T CB 1.231 70.066 68.868 -0.055 0.000 0.930 47 T HN 0.654 nan 8.240 nan 0.000 0.443 48 V N 3.982 123.709 119.914 -0.311 0.000 2.513 48 V HA 0.698 4.818 4.120 0.000 0.000 0.299 48 V C -0.497 175.189 176.094 -0.680 0.000 1.035 48 V CA -0.243 61.644 62.300 -0.688 0.000 0.889 48 V CB 1.985 33.126 31.823 -1.135 0.000 0.988 48 V HN 0.928 nan 8.190 nan 0.000 0.440 49 T N 7.138 121.302 114.554 -0.650 0.000 2.772 49 T HA 0.535 4.885 4.350 0.000 0.000 0.288 49 T C -0.742 173.663 174.700 -0.492 0.000 0.994 49 T CA 0.083 61.922 62.100 -0.434 0.000 0.951 49 T CB 0.495 69.229 68.868 -0.222 0.000 0.933 49 T HN 0.583 nan 8.240 nan 0.000 0.447 50 Y N 1.143 121.354 120.300 -0.147 0.000 2.260 50 Y HA 0.287 4.837 4.550 0.000 0.000 0.339 50 Y C 2.146 178.001 175.900 -0.075 0.000 1.317 50 Y CA -0.801 57.230 58.100 -0.116 0.000 1.514 50 Y CB 0.586 38.997 38.460 -0.081 0.000 1.382 50 Y HN 0.491 nan 8.280 nan 0.000 0.581 51 R N 0.551 121.133 120.500 0.136 0.000 2.127 51 R HA -0.176 4.164 4.340 0.000 0.000 0.238 51 R C 0.852 177.180 176.300 0.047 0.000 1.134 51 R CA 1.843 57.980 56.100 0.061 0.000 0.975 51 R CB -0.306 30.029 30.300 0.058 0.000 0.865 51 R HN 0.876 nan 8.270 nan 0.000 0.447 52 D N -1.960 118.476 120.400 0.061 0.000 2.340 52 D HA 0.059 4.699 4.640 0.000 0.000 0.220 52 D C 1.042 177.364 176.300 0.037 0.000 1.039 52 D CA 0.815 54.838 54.000 0.038 0.000 0.866 52 D CB 0.378 41.194 40.800 0.027 0.000 0.913 52 D HN 0.336 nan 8.370 nan 0.000 0.523 53 G N 0.607 109.432 108.800 0.042 0.000 2.195 53 G HA2 -0.328 3.632 3.960 0.000 0.000 0.246 53 G HA3 -0.328 3.632 3.960 0.000 0.000 0.246 53 G C 0.340 175.260 174.900 0.034 0.000 0.984 53 G CA -0.013 45.100 45.100 0.021 0.000 0.633 53 G HN 0.614 nan 8.290 nan 0.000 0.525 54 R N 0.463 121.015 120.500 0.086 0.000 2.537 54 R HA 0.461 4.801 4.340 0.000 0.000 0.280 54 R C -0.119 176.247 176.300 0.109 0.000 1.058 54 R CA 0.071 56.238 56.100 0.111 0.000 1.057 54 R CB 0.497 30.886 30.300 0.149 0.000 0.973 54 R HN 0.095 nan 8.270 nan 0.000 0.438 55 V N 3.490 123.432 119.914 0.047 0.000 2.581 55 V HA 0.795 4.915 4.120 0.000 0.000 0.303 55 V C -0.188 175.916 176.094 0.017 0.000 1.041 55 V CA -0.310 61.973 62.300 -0.028 0.000 0.907 55 V CB 1.454 33.254 31.823 -0.039 0.000 0.994 55 V HN 1.031 nan 8.190 nan 0.000 0.442 56 A N 3.660 126.465 122.820 -0.024 0.000 2.588 56 A HA 0.891 5.211 4.320 0.000 0.000 0.290 56 A C -1.749 175.829 177.584 -0.010 0.000 1.136 56 A CA -0.754 51.306 52.037 0.038 0.000 0.681 56 A CB 2.085 21.185 19.000 0.167 0.000 1.282 56 A HN 0.578 nan 8.150 nan 0.000 0.421 57 Q N 0.158 119.974 119.800 0.025 0.000 2.365 57 Q HA 0.721 5.062 4.340 0.000 0.000 0.269 57 Q C -1.435 174.597 176.000 0.053 0.000 1.061 57 Q CA -0.306 55.511 55.803 0.023 0.000 0.816 57 Q CB 2.133 30.883 28.738 0.021 0.000 1.325 57 Q HN 0.614 nan 8.270 nan 0.000 0.446 58 L N 1.135 122.396 121.223 0.064 0.000 2.401 58 L HA 0.359 4.699 4.340 0.000 0.000 0.266 58 L C 1.093 178.002 176.870 0.066 0.000 0.991 58 L CA -0.533 54.357 54.840 0.083 0.000 0.818 58 L CB 2.064 44.202 42.059 0.131 0.000 1.321 58 L HN 0.637 nan 8.230 nan 0.000 0.413 59 E N 0.714 120.946 120.200 0.055 0.000 2.072 59 E HA -0.119 4.231 4.350 0.000 0.000 0.190 59 E C 0.110 176.737 176.600 0.045 0.000 0.982 59 E CA 0.959 57.384 56.400 0.042 0.000 0.803 59 E CB 0.349 30.068 29.700 0.032 0.000 0.755 59 E HN 0.439 nan 8.360 nan 0.000 0.453 60 Q N -0.006 119.825 119.800 0.052 0.000 2.340 60 Q HA 0.407 4.747 4.340 0.000 0.000 0.276 60 Q C -1.696 174.341 176.000 0.063 0.000 1.048 60 Q CA -0.730 55.103 55.803 0.051 0.000 0.832 60 Q CB 2.281 31.039 28.738 0.034 0.000 1.373 60 Q HN 0.023 nan 8.270 nan 0.000 0.409 61 V N 0.097 120.046 119.914 0.058 0.000 3.078 61 V HA 0.681 4.801 4.120 0.000 0.000 0.311 61 V C -1.832 174.308 176.094 0.076 0.000 1.138 61 V CA -0.829 61.492 62.300 0.036 0.000 1.007 61 V CB 1.979 33.765 31.823 -0.062 0.000 1.045 61 V HN 0.836 nan 8.190 nan 0.000 0.432 62 Y N 4.091 124.325 120.300 -0.110 0.000 2.376 62 Y HA 0.752 5.302 4.550 0.000 0.000 0.326 62 Y C -0.866 174.942 175.900 -0.152 0.000 0.970 62 Y CA -1.865 56.175 58.100 -0.099 0.000 1.248 62 Y CB 1.349 39.774 38.460 -0.059 0.000 1.117 62 Y HN 0.634 nan 8.280 nan 0.000 0.476 63 I N 6.722 127.048 120.570 -0.406 0.000 2.328 63 I HA 0.387 4.557 4.170 0.000 0.000 0.287 63 I C 0.334 176.155 176.117 -0.494 0.000 1.012 63 I CA -0.715 60.324 61.300 -0.434 0.000 1.195 63 I CB 1.088 38.850 38.000 -0.396 0.000 1.350 63 I HN 0.568 nan 8.210 nan 0.000 0.464 64 R N 2.839 123.065 120.500 -0.456 0.000 2.590 64 R HA 0.207 4.547 4.340 0.000 0.000 0.274 64 R C 1.511 177.674 176.300 -0.229 0.000 1.061 64 R CA 0.293 56.163 56.100 -0.384 0.000 1.081 64 R CB 0.835 30.977 30.300 -0.265 0.000 0.984 64 R HN 0.853 nan 8.270 nan 0.000 0.448 65 G N 1.624 110.317 108.800 -0.178 0.000 2.442 65 G HA2 -0.304 3.656 3.960 0.000 0.000 0.219 65 G HA3 -0.304 3.656 3.960 0.000 0.000 0.219 65 G C 1.384 176.232 174.900 -0.087 0.000 1.141 65 G CA 1.085 46.116 45.100 -0.115 0.000 0.763 65 G HN 0.853 nan 8.290 nan 0.000 0.554 66 C N -0.495 118.758 119.300 -0.079 0.000 2.485 66 C HA 0.355 4.815 4.460 0.000 0.000 0.283 66 C C 1.987 176.943 174.990 -0.056 0.000 1.478 66 C CA 0.103 59.088 59.018 -0.054 0.000 1.741 66 C CB -0.398 27.317 27.740 -0.042 0.000 1.675 66 C HN 0.165 nan 8.230 nan 0.000 0.573 67 K N 0.694 121.047 120.400 -0.078 0.000 2.358 67 K HA 0.408 4.728 4.320 0.000 0.000 0.200 67 K C 0.277 176.833 176.600 -0.073 0.000 1.030 67 K CA 0.078 56.325 56.287 -0.068 0.000 1.097 67 K CB 0.342 32.791 32.500 -0.085 0.000 0.862 67 K HN 0.569 nan 8.250 nan 0.000 0.534 68 I N 1.506 122.026 120.570 -0.082 0.000 2.365 68 I HA 0.189 4.359 4.170 0.000 0.000 0.291 68 I C 1.769 177.844 176.117 -0.070 0.000 1.004 68 I CA -0.244 61.001 61.300 -0.093 0.000 1.311 68 I CB 1.493 39.436 38.000 -0.094 0.000 1.401 68 I HN -0.020 nan 8.210 nan 0.000 0.491 69 R N 6.075 126.507 120.500 -0.114 0.000 2.052 69 R HA 0.080 4.421 4.340 0.000 0.000 0.224 69 R C -0.342 175.988 176.300 0.050 0.000 1.149 69 R CA 1.167 57.237 56.100 -0.051 0.000 0.962 69 R CB 0.367 30.612 30.300 -0.092 0.000 0.856 69 R HN 0.609 nan 8.270 nan 0.000 0.433 70 F N -1.873 118.073 119.950 -0.007 0.000 2.713 70 F HA 0.530 5.057 4.527 0.000 0.000 0.311 70 F C -1.912 173.883 175.800 -0.009 0.000 1.141 70 F CA -1.549 56.444 58.000 -0.011 0.000 0.939 70 F CB 0.915 39.909 39.000 -0.010 0.000 1.325 70 F HN -0.279 nan 8.300 nan 0.000 0.453 71 L N 2.513 123.915 121.223 0.299 0.000 2.362 71 L HA 0.628 4.968 4.340 0.000 0.000 0.271 71 L C -0.700 176.333 176.870 0.272 0.000 1.002 71 L CA -0.634 54.323 54.840 0.194 0.000 0.818 71 L CB 2.099 44.203 42.059 0.075 0.000 1.298 71 L HN 0.590 nan 8.230 nan 0.000 0.420 72 I N 3.829 124.531 120.570 0.221 0.000 2.330 72 I HA 0.383 4.553 4.170 0.000 0.000 0.289 72 I C -0.529 175.634 176.117 0.078 0.000 1.001 72 I CA -0.355 61.035 61.300 0.149 0.000 1.193 72 I CB 0.944 39.035 38.000 0.151 0.000 1.345 72 I HN 0.345 nan 8.210 nan 0.000 0.461 73 L N 7.231 128.478 121.223 0.040 0.000 2.334 73 L HA 0.578 4.918 4.340 0.000 0.000 0.270 73 L C -2.062 174.803 176.870 -0.007 0.000 1.018 73 L CA -1.994 52.853 54.840 0.011 0.000 0.811 73 L CB 0.982 43.035 42.059 -0.010 0.000 1.271 73 L HN 0.370 nan 8.230 nan 0.000 0.443 74 P HA 0.326 nan 4.420 nan 0.000 0.268 74 P C -1.239 176.029 177.300 -0.054 0.000 1.204 74 P CA 0.234 63.310 63.100 -0.040 0.000 0.768 74 P CB 0.980 32.629 31.700 -0.086 0.000 0.842 75 D N 0.000 120.382 120.400 -0.029 0.000 0.000 75 D HA 0.000 4.640 4.640 0.000 0.000 0.000 75 D CA 0.000 53.984 54.000 -0.026 0.000 0.000 75 D CB 0.000 40.778 40.800 -0.037 0.000 0.000 75 D HN 0.000 nan 8.370 nan 0.000 0.000