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 3fau_1_D DATA FIRST_RESID 10 DATA SEQUENCE SLDLHGLHVD EALEHLMRVL EKKTEEFKQN GGKPYLSVIT GRGXXSQGGV DATA SEQUENCE ARIKPAVIKY LISHSFRFSE IKPGCLKVML K 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.592 174.600 -0.014 0.000 1.055 10 S CA 0.000 58.205 58.200 0.008 0.000 1.107 10 S CB 0.000 63.204 63.200 0.007 0.000 0.593 11 L N 3.546 124.754 121.223 -0.025 0.000 2.433 11 L HA 0.558 4.898 4.340 0.000 0.000 0.275 11 L C -0.450 176.394 176.870 -0.044 0.000 1.128 11 L CA 0.768 55.577 54.840 -0.051 0.000 0.875 11 L CB 0.371 42.394 42.059 -0.061 0.000 1.171 11 L HN 0.257 nan 8.230 nan 0.000 0.463 12 D N 5.035 125.403 120.400 -0.053 0.000 2.427 12 D HA 0.199 4.839 4.640 0.000 0.000 0.226 12 D C 0.446 176.716 176.300 -0.050 0.000 1.076 12 D CA -0.143 53.853 54.000 -0.006 0.000 0.849 12 D CB 0.803 41.629 40.800 0.044 0.000 1.052 12 D HN 0.659 nan 8.370 nan 0.000 0.515 13 L N 3.639 124.848 121.223 -0.022 0.000 2.640 13 L HA 0.083 4.423 4.340 0.000 0.000 0.230 13 L C 1.230 178.075 176.870 -0.041 0.000 1.123 13 L CA -0.384 54.427 54.840 -0.048 0.000 0.900 13 L CB -0.290 41.750 42.059 -0.032 0.000 1.146 13 L HN 0.491 nan 8.230 nan 0.000 0.484 14 H N 0.319 119.373 119.070 -0.026 0.000 2.897 14 H HA 0.095 4.651 4.556 0.000 0.000 0.347 14 H C 0.945 176.270 175.328 -0.006 0.000 1.068 14 H CA 0.782 56.822 56.048 -0.013 0.000 1.426 14 H CB 1.045 30.799 29.762 -0.014 0.000 1.410 14 H HN 0.231 nan 8.280 nan 0.000 0.597 15 G N 2.997 111.791 108.800 -0.011 0.000 2.184 15 G HA2 -0.259 3.702 3.960 0.000 0.000 0.264 15 G HA3 -0.259 3.702 3.960 0.000 0.000 0.264 15 G C 0.164 175.028 174.900 -0.060 0.000 0.975 15 G CA 0.359 45.435 45.100 -0.040 0.000 0.642 15 G HN 0.619 nan 8.290 nan 0.000 0.536 16 L N 0.368 121.561 121.223 -0.050 0.000 2.379 16 L HA 0.525 4.866 4.340 0.000 0.000 0.269 16 L C 1.105 178.048 176.870 0.120 0.000 1.084 16 L CA -1.432 53.404 54.840 -0.007 0.000 0.802 16 L CB 0.589 42.644 42.059 -0.005 0.000 1.175 16 L HN 0.076 nan 8.230 nan 0.000 0.448 17 H N 0.473 119.529 119.070 -0.023 0.000 2.897 17 H HA -0.028 4.528 4.556 0.000 0.000 0.347 17 H C 0.981 176.296 175.328 -0.022 0.000 1.068 17 H CA -0.267 55.769 56.048 -0.019 0.000 1.426 17 H CB 1.051 30.802 29.762 -0.019 0.000 1.410 17 H HN 0.308 nan 8.280 nan 0.000 0.597 18 V N 2.373 122.316 119.914 0.048 0.000 2.332 18 V HA -0.296 3.824 4.120 0.000 0.000 0.248 18 V C 2.115 178.210 176.094 0.001 0.000 1.055 18 V CA 2.250 64.555 62.300 0.008 0.000 1.038 18 V CB -0.351 31.461 31.823 -0.019 0.000 0.651 18 V HN 0.879 nan 8.190 nan 0.000 0.450 19 D N 0.424 120.829 120.400 0.009 0.000 2.117 19 D HA -0.287 4.353 4.640 0.000 0.000 0.197 19 D C 1.985 178.263 176.300 -0.036 0.000 0.987 19 D CA 1.857 55.851 54.000 -0.010 0.000 0.829 19 D CB -0.406 40.394 40.800 -0.000 0.000 0.961 19 D HN 0.643 nan 8.370 nan 0.000 0.460 20 E N 0.832 121.029 120.200 -0.005 0.000 2.072 20 E HA -0.098 4.252 4.350 0.000 0.000 0.191 20 E C 2.189 178.761 176.600 -0.046 0.000 0.985 20 E CA 1.136 57.500 56.400 -0.060 0.000 0.801 20 E CB -0.200 29.500 29.700 -0.001 0.000 0.750 20 E HN 0.287 nan 8.360 nan 0.000 0.452 21 A N 1.092 123.924 122.820 0.021 0.000 1.908 21 A HA -0.174 4.146 4.320 0.000 0.000 0.218 21 A C 2.205 179.747 177.584 -0.071 0.000 1.181 21 A CA 1.416 53.468 52.037 0.024 0.000 0.627 21 A CB -0.720 18.280 19.000 -0.001 0.000 0.818 21 A HN 0.349 nan 8.150 nan 0.000 0.445 22 L N -1.123 120.021 121.223 -0.131 0.000 2.217 22 L HA -0.130 4.210 4.340 0.000 0.000 0.211 22 L C 2.560 179.258 176.870 -0.288 0.000 1.107 22 L CA 1.399 56.078 54.840 -0.268 0.000 0.783 22 L CB -0.423 41.503 42.059 -0.222 0.000 0.919 22 L HN 0.481 nan 8.230 nan 0.000 0.442 23 E N -0.128 119.941 120.200 -0.217 0.000 2.051 23 E HA -0.235 4.115 4.350 0.000 0.000 0.192 23 E C 2.211 178.661 176.600 -0.251 0.000 0.991 23 E CA 1.494 57.749 56.400 -0.242 0.000 0.799 23 E CB -0.021 29.511 29.700 -0.280 0.000 0.748 23 E HN 0.401 nan 8.360 nan 0.000 0.449 24 H N -0.265 118.728 119.070 -0.129 0.000 2.321 24 H HA -0.122 4.434 4.556 0.000 0.000 0.300 24 H C 2.189 177.423 175.328 -0.157 0.000 1.087 24 H CA 1.539 57.515 56.048 -0.120 0.000 1.319 24 H CB -0.607 29.093 29.762 -0.103 0.000 1.379 24 H HN 0.216 nan 8.280 nan 0.000 0.501 25 L N 0.807 121.970 121.223 -0.100 0.000 1.990 25 L HA -0.200 4.140 4.340 0.000 0.000 0.213 25 L C 2.691 179.404 176.870 -0.261 0.000 1.072 25 L CA 1.788 56.491 54.840 -0.229 0.000 0.755 25 L CB -0.688 41.140 42.059 -0.386 0.000 0.889 25 L HN 0.200 nan 8.230 nan 0.000 0.432 26 M N -1.471 117.934 119.600 -0.325 0.000 2.086 26 M HA -0.267 4.213 4.480 0.000 0.000 0.261 26 M C 2.410 178.665 176.300 -0.074 0.000 1.067 26 M CA 1.713 56.895 55.300 -0.197 0.000 1.116 26 M CB -0.150 32.354 32.600 -0.161 0.000 1.348 26 M HN 0.134 nan 8.290 nan 0.000 0.407 27 R N -0.237 120.221 120.500 -0.070 0.000 2.073 27 R HA -0.082 4.259 4.340 0.000 0.000 0.234 27 R C 2.024 178.320 176.300 -0.008 0.000 1.134 27 R CA 1.670 57.755 56.100 -0.025 0.000 0.952 27 R CB -1.079 29.209 30.300 -0.021 0.000 0.850 27 R HN 0.331 nan 8.270 nan 0.000 0.433 28 V N 0.675 120.579 119.914 -0.016 0.000 2.295 28 V HA -0.219 3.901 4.120 0.000 0.000 0.246 28 V C 2.243 178.327 176.094 -0.016 0.000 1.049 28 V CA 1.692 63.984 62.300 -0.014 0.000 1.024 28 V CB -0.461 31.347 31.823 -0.025 0.000 0.648 28 V HN 0.258 nan 8.190 nan 0.000 0.447 29 L N -0.149 121.048 121.223 -0.043 0.000 2.012 29 L HA -0.251 4.089 4.340 0.000 0.000 0.210 29 L C 2.633 179.541 176.870 0.063 0.000 1.073 29 L CA 2.189 57.019 54.840 -0.017 0.000 0.748 29 L CB -0.555 41.456 42.059 -0.080 0.000 0.891 29 L HN 0.448 nan 8.230 nan 0.000 0.431 30 E N 0.418 120.652 120.200 0.058 0.000 2.051 30 E HA -0.292 4.058 4.350 0.000 0.000 0.192 30 E C 2.257 178.897 176.600 0.068 0.000 0.991 30 E CA 1.454 57.899 56.400 0.075 0.000 0.799 30 E CB 0.051 29.784 29.700 0.053 0.000 0.748 30 E HN 0.301 nan 8.360 nan 0.000 0.449 31 K N 0.427 120.855 120.400 0.047 0.000 1.985 31 K HA -0.175 4.145 4.320 0.000 0.000 0.210 31 K C 2.113 178.748 176.600 0.059 0.000 1.047 31 K CA 1.296 57.609 56.287 0.044 0.000 0.932 31 K CB 0.019 32.536 32.500 0.029 0.000 0.716 31 K HN -0.070 nan 8.250 nan 0.000 0.439 32 K N 0.322 120.754 120.400 0.054 0.000 2.103 32 K HA -0.096 4.224 4.320 0.000 0.000 0.207 32 K C 2.168 178.842 176.600 0.122 0.000 1.048 32 K CA 1.693 58.019 56.287 0.065 0.000 0.930 32 K CB -0.542 31.975 32.500 0.028 0.000 0.716 32 K HN 0.289 nan 8.250 nan 0.000 0.444 33 T N 1.108 115.740 114.554 0.130 0.000 2.777 33 T HA -0.144 4.206 4.350 0.000 0.000 0.266 33 T C 1.874 176.703 174.700 0.216 0.000 1.040 33 T CA 1.635 63.850 62.100 0.192 0.000 1.141 33 T CB -0.104 68.874 68.868 0.183 0.000 0.868 33 T HN 0.315 nan 8.240 nan 0.000 0.444 34 E N 1.473 121.757 120.200 0.140 0.000 2.077 34 E HA -0.137 4.214 4.350 0.000 0.000 0.193 34 E C 2.045 178.703 176.600 0.097 0.000 0.989 34 E CA 1.390 57.852 56.400 0.104 0.000 0.800 34 E CB -0.170 29.571 29.700 0.070 0.000 0.746 34 E HN 0.538 nan 8.360 nan 0.000 0.452 35 E N -0.719 119.544 120.200 0.104 0.000 2.085 35 E HA -0.194 4.156 4.350 0.000 0.000 0.194 35 E C 1.851 178.521 176.600 0.116 0.000 0.994 35 E CA 1.254 57.708 56.400 0.089 0.000 0.801 35 E CB -0.302 29.447 29.700 0.082 0.000 0.743 35 E HN 0.385 nan 8.360 nan 0.000 0.453 36 F N 1.688 121.647 119.950 0.015 0.000 2.128 36 F HA -0.084 4.443 4.527 -0.000 0.000 0.295 36 F C 2.046 177.856 175.800 0.017 0.000 1.100 36 F CA 1.187 59.196 58.000 0.015 0.000 1.260 36 F CB 0.149 39.166 39.000 0.028 0.000 1.009 36 F HN -0.240 nan 8.300 nan 0.000 0.476 37 K N -0.492 119.936 120.400 0.047 0.000 2.211 37 K HA -0.183 4.137 4.320 0.000 0.000 0.204 37 K C 1.627 178.161 176.600 -0.110 0.000 1.047 37 K CA 1.446 57.703 56.287 -0.050 0.000 0.935 37 K CB -0.030 32.506 32.500 0.060 0.000 0.728 37 K HN 0.408 nan 8.250 nan 0.000 0.452 38 Q N -1.194 118.559 119.800 -0.078 0.000 2.342 38 Q HA 0.141 4.482 4.340 0.000 0.000 0.261 38 Q C 0.554 176.510 176.000 -0.073 0.000 0.841 38 Q CA 0.201 55.966 55.803 -0.062 0.000 0.969 38 Q CB 0.508 29.233 28.738 -0.021 0.000 1.136 38 Q HN 0.161 nan 8.270 nan 0.000 0.528 39 N N -0.260 118.396 118.700 -0.073 0.000 2.906 39 N HA 0.416 5.156 4.740 0.000 0.000 0.327 39 N C -0.467 174.999 175.510 -0.073 0.000 1.344 39 N CA -0.120 52.899 53.050 -0.051 0.000 0.823 39 N CB 1.489 39.968 38.487 -0.012 0.000 1.351 39 N HN 0.041 nan 8.380 nan 0.000 0.604 40 G N -0.810 107.968 108.800 -0.037 0.000 4.699 40 G HA2 0.467 4.427 3.960 0.000 0.000 0.308 40 G HA3 0.467 4.427 3.960 0.000 0.000 0.308 40 G C 0.216 175.119 174.900 0.005 0.000 1.399 40 G CA -0.257 44.825 45.100 -0.030 0.000 1.221 40 G HN 0.547 nan 8.290 nan 0.000 0.596 41 G N 0.381 109.205 108.800 0.040 0.000 2.782 41 G HA2 0.527 4.487 3.960 0.000 0.000 0.201 41 G HA3 0.527 4.487 3.960 0.000 0.000 0.201 41 G C -0.157 174.787 174.900 0.073 0.000 1.374 41 G CA -0.891 44.241 45.100 0.053 0.000 1.039 41 G HN 0.386 nan 8.290 nan 0.000 0.576 42 K N 0.623 121.032 120.400 0.015 0.000 2.144 42 K HA 0.326 4.647 4.320 0.000 0.000 0.270 42 K C -1.946 174.586 176.600 -0.112 0.000 1.005 42 K CA -1.364 54.855 56.287 -0.113 0.000 0.932 42 K CB 1.909 34.247 32.500 -0.271 0.000 1.021 42 K HN 0.050 nan 8.250 nan 0.000 0.462 43 P HA -0.047 nan 4.420 nan 0.000 0.236 43 P C -1.041 176.114 177.300 -0.242 0.000 1.177 43 P CA 0.747 63.730 63.100 -0.194 0.000 0.773 43 P CB 0.023 31.760 31.700 0.061 0.000 0.878 44 Y N -3.067 117.171 120.300 -0.104 0.000 2.689 44 Y HA 0.701 5.251 4.550 0.000 0.000 0.333 44 Y C -1.375 174.495 175.900 -0.050 0.000 1.190 44 Y CA -2.141 55.908 58.100 -0.084 0.000 1.063 44 Y CB 0.590 39.029 38.460 -0.035 0.000 1.294 44 Y HN -0.318 nan 8.280 nan 0.000 0.466 45 L N 1.849 123.193 121.223 0.202 0.000 2.362 45 L HA 0.693 5.033 4.340 0.000 0.000 0.275 45 L C -0.542 176.418 176.870 0.150 0.000 0.998 45 L CA -0.355 54.547 54.840 0.104 0.000 0.820 45 L CB 2.053 44.114 42.059 0.004 0.000 1.270 45 L HN 0.773 nan 8.230 nan 0.000 0.415 46 S N 4.148 119.929 115.700 0.134 0.000 2.475 46 S HA 0.700 5.170 4.470 0.000 0.000 0.281 46 S C -0.820 173.797 174.600 0.028 0.000 1.198 46 S CA -0.490 57.767 58.200 0.095 0.000 1.063 46 S CB 0.638 63.906 63.200 0.113 0.000 0.972 46 S HN 0.502 nan 8.310 nan 0.000 0.486 47 V N 7.259 127.175 119.914 0.004 0.000 2.407 47 V HA 0.429 4.549 4.120 0.000 0.000 0.291 47 V C -0.210 175.877 176.094 -0.013 0.000 1.018 47 V CA -0.656 61.629 62.300 -0.025 0.000 0.842 47 V CB 1.329 33.110 31.823 -0.070 0.000 0.996 47 V HN 0.855 nan 8.190 nan 0.000 0.426 48 I N 4.666 125.235 120.570 -0.001 0.000 2.352 48 I HA 0.212 4.382 4.170 0.000 0.000 0.290 48 I C 1.490 177.622 176.117 0.025 0.000 1.036 48 I CA 0.085 61.395 61.300 0.016 0.000 1.336 48 I CB 1.648 39.668 38.000 0.033 0.000 1.407 48 I HN 0.800 nan 8.210 nan 0.000 0.497 49 T N 1.407 115.974 114.554 0.021 0.000 3.044 49 T HA 0.473 4.823 4.350 0.000 0.000 0.250 49 T C 0.866 175.602 174.700 0.061 0.000 1.081 49 T CA 0.166 62.281 62.100 0.026 0.000 1.040 49 T CB 0.386 69.256 68.868 0.004 0.000 0.962 49 T HN 0.956 nan 8.240 nan 0.000 0.506 50 G N 2.273 111.106 108.800 0.055 0.000 2.526 50 G HA2 -0.072 3.888 3.960 0.000 0.000 0.250 50 G HA3 -0.072 3.888 3.960 0.000 0.000 0.250 50 G C 0.252 175.154 174.900 0.004 0.000 1.289 50 G CA -0.261 44.867 45.100 0.047 0.000 0.947 50 G HN 0.455 nan 8.290 nan 0.000 0.517 51 R N 0.530 121.026 120.500 -0.008 0.000 2.043 51 R HA 0.446 4.786 4.340 0.000 0.000 0.221 51 R C 1.974 178.277 176.300 0.005 0.000 1.196 51 R CA 1.817 57.909 56.100 -0.014 0.000 0.949 51 R CB -1.719 28.564 30.300 -0.028 0.000 0.838 51 R HN 2.666 nan 8.270 nan 0.000 0.446 56 Q N 1.309 121.112 119.800 0.004 0.000 2.259 56 Q HA 0.696 5.036 4.340 0.000 0.000 0.246 56 Q C 1.133 177.137 176.000 0.006 0.000 0.920 56 Q CA -0.094 55.712 55.803 0.005 0.000 0.895 56 Q CB 1.255 29.996 28.738 0.005 0.000 1.220 56 Q HN 0.926 nan 8.270 nan 0.000 0.439 57 G N 0.253 109.057 108.800 0.007 0.000 2.707 57 G HA2 0.485 4.445 3.960 0.000 0.000 0.198 57 G HA3 0.485 4.445 3.960 0.000 0.000 0.198 57 G C 0.342 175.246 174.900 0.007 0.000 1.065 57 G CA 0.539 45.643 45.100 0.007 0.000 0.763 57 G HN 0.770 nan 8.290 nan 0.000 0.625 58 G N -0.667 108.137 108.800 0.008 0.000 2.619 58 G HA2 0.415 4.375 3.960 0.000 0.000 0.146 58 G HA3 0.415 4.375 3.960 0.000 0.000 0.146 58 G C -1.732 173.173 174.900 0.008 0.000 1.192 58 G CA 0.239 45.343 45.100 0.007 0.000 1.063 58 G HN 0.519 nan 8.290 nan 0.000 0.538 59 V N 1.364 121.282 119.914 0.007 0.000 2.435 59 V HA 0.718 4.838 4.120 0.000 0.000 0.290 59 V C 0.345 176.445 176.094 0.009 0.000 1.030 59 V CA -0.227 62.077 62.300 0.007 0.000 0.881 59 V CB 0.983 32.809 31.823 0.004 0.000 0.983 59 V HN 1.244 nan 8.190 nan 0.000 0.445 60 A N 4.998 127.826 122.820 0.012 0.000 2.260 60 A HA 0.624 4.944 4.320 0.000 0.000 0.314 60 A C 0.835 178.427 177.584 0.014 0.000 1.257 60 A CA -0.585 51.462 52.037 0.016 0.000 0.871 60 A CB 0.667 19.680 19.000 0.021 0.000 1.166 60 A HN 0.818 nan 8.150 nan 0.000 0.522 61 R N 2.356 122.863 120.500 0.010 0.000 2.237 61 R HA 0.127 4.467 4.340 0.000 0.000 0.195 61 R C 1.255 177.560 176.300 0.007 0.000 0.956 61 R CA 0.511 56.614 56.100 0.005 0.000 1.029 61 R CB -0.133 30.163 30.300 -0.007 0.000 0.972 61 R HN 0.850 nan 8.270 nan 0.000 0.493 62 I N 1.470 122.047 120.570 0.012 0.000 2.099 62 I HA -0.331 3.839 4.170 0.000 0.000 0.239 62 I C 2.682 178.798 176.117 -0.001 0.000 1.066 62 I CA 1.591 62.895 61.300 0.007 0.000 1.324 62 I CB -0.311 37.699 38.000 0.018 0.000 1.037 62 I HN 0.091 nan 8.210 nan 0.000 0.401 63 K N 0.657 121.061 120.400 0.006 0.000 2.026 63 K HA -0.156 4.164 4.320 0.000 0.000 0.208 63 K C -0.523 176.078 176.600 0.001 0.000 1.048 63 K CA 1.636 57.922 56.287 -0.001 0.000 0.929 63 K CB -0.830 31.679 32.500 0.014 0.000 0.713 63 K HN 0.165 nan 8.250 nan 0.000 0.439 64 P HA -0.127 nan 4.420 nan 0.000 0.216 64 P C 0.860 178.174 177.300 0.023 0.000 1.153 64 P CA 1.710 64.826 63.100 0.025 0.000 0.848 64 P CB -0.039 31.677 31.700 0.026 0.000 0.787 65 A N -0.515 122.315 122.820 0.017 0.000 1.877 65 A HA -0.170 4.150 4.320 0.000 0.000 0.216 65 A C 2.374 179.979 177.584 0.036 0.000 1.186 65 A CA 1.947 54.001 52.037 0.029 0.000 0.620 65 A CB -1.736 17.273 19.000 0.014 0.000 0.822 65 A HN 0.030 nan 8.150 nan 0.000 0.443 66 V N 0.215 120.121 119.914 -0.014 0.000 2.295 66 V HA -0.278 3.842 4.120 0.000 0.000 0.246 66 V C 2.441 178.482 176.094 -0.089 0.000 1.049 66 V CA 2.076 64.341 62.300 -0.059 0.000 1.024 66 V CB -0.672 31.083 31.823 -0.113 0.000 0.648 66 V HN 0.578 nan 8.190 nan 0.000 0.447 67 I N -0.050 120.449 120.570 -0.118 0.000 2.208 67 I HA -0.292 3.878 4.170 0.000 0.000 0.245 67 I C 2.578 178.695 176.117 0.000 0.000 1.097 67 I CA 1.852 63.058 61.300 -0.156 0.000 1.363 67 I CB -0.359 37.650 38.000 0.015 0.000 1.051 67 I HN 0.267 nan 8.210 nan 0.000 0.413 68 K N 0.623 121.057 120.400 0.056 0.000 2.097 68 K HA -0.249 4.071 4.320 0.000 0.000 0.206 68 K C 2.148 178.812 176.600 0.106 0.000 1.049 68 K CA 1.577 57.913 56.287 0.082 0.000 0.933 68 K CB -0.578 31.965 32.500 0.072 0.000 0.717 68 K HN 0.308 nan 8.250 nan 0.000 0.442 69 Y N 0.548 120.868 120.300 0.033 0.000 2.200 69 Y HA -0.120 4.431 4.550 0.000 0.000 0.290 69 Y C 1.570 177.601 175.900 0.218 0.000 1.137 69 Y CA 1.727 59.900 58.100 0.122 0.000 1.163 69 Y CB -0.023 38.464 38.460 0.046 0.000 0.988 69 Y HN -0.003 nan 8.280 nan 0.000 0.518 70 L N -0.550 120.783 121.223 0.183 0.000 2.046 70 L HA -0.232 4.108 4.340 0.000 0.000 0.208 70 L C 2.354 179.410 176.870 0.310 0.000 1.077 70 L CA 1.469 56.415 54.840 0.176 0.000 0.747 70 L CB -0.523 41.378 42.059 -0.264 0.000 0.896 70 L HN 0.277 nan 8.230 nan 0.000 0.432 71 I N -0.784 119.923 120.570 0.229 0.000 2.202 71 I HA -0.249 3.921 4.170 0.000 0.000 0.242 71 I C 2.541 178.699 176.117 0.067 0.000 1.091 71 I CA 1.073 62.502 61.300 0.216 0.000 1.368 71 I CB -0.153 37.966 38.000 0.197 0.000 1.058 71 I HN 0.144 nan 8.210 nan 0.000 0.410 72 S N -0.558 115.116 115.700 -0.043 0.000 2.419 72 S HA -0.179 4.291 4.470 0.000 0.000 0.235 72 S C 1.362 175.701 174.600 -0.435 0.000 1.019 72 S CA 1.074 59.120 58.200 -0.256 0.000 0.982 72 S CB -0.421 62.548 63.200 -0.386 0.000 0.789 72 S HN 0.481 nan 8.310 nan 0.000 0.490 73 H N 0.199 119.233 119.070 -0.060 0.000 2.505 73 H HA 0.358 4.914 4.556 0.000 0.000 0.286 73 H C 0.285 175.548 175.328 -0.109 0.000 1.072 73 H CA -0.056 55.954 56.048 -0.063 0.000 1.141 73 H CB 0.169 29.930 29.762 -0.002 0.000 1.550 73 H HN 0.163 nan 8.280 nan 0.000 0.547 74 S N 0.707 116.430 115.700 0.038 0.000 3.682 74 S HA -0.203 4.267 4.470 0.000 0.000 0.354 74 S C 0.011 174.599 174.600 -0.021 0.000 1.034 74 S CA 0.202 58.404 58.200 0.004 0.000 1.084 74 S CB -1.950 61.210 63.200 -0.066 0.000 0.903 74 S HN 0.290 nan 8.310 nan 0.000 0.470 75 F N 1.561 121.602 119.950 0.150 0.000 2.399 75 F HA 0.375 4.902 4.527 0.001 0.000 0.342 75 F C 1.339 177.284 175.800 0.242 0.000 1.106 75 F CA -0.397 57.711 58.000 0.180 0.000 1.196 75 F CB 0.645 39.758 39.000 0.188 0.000 1.163 75 F HN 0.036 nan 8.300 nan 0.000 0.547 76 R N 3.899 124.605 120.500 0.344 0.000 2.308 76 R HA 0.493 4.833 4.340 0.000 0.000 0.305 76 R C -1.153 175.339 176.300 0.321 0.000 1.053 76 R CA -0.298 55.929 56.100 0.212 0.000 0.957 76 R CB 0.632 30.989 30.300 0.096 0.000 1.022 76 R HN 0.592 nan 8.270 nan 0.000 0.461 77 F N -1.087 118.909 119.950 0.076 0.000 2.686 77 F HA 0.677 5.204 4.527 0.001 0.000 0.311 77 F C -0.952 174.854 175.800 0.009 0.000 1.128 77 F CA -1.104 56.919 58.000 0.040 0.000 0.946 77 F CB 1.471 40.499 39.000 0.047 0.000 1.336 77 F HN 0.452 nan 8.300 nan 0.000 0.457 78 S N -0.465 115.295 115.700 0.100 0.000 2.579 78 S HA 0.498 4.968 4.470 0.000 0.000 0.272 78 S C -1.544 173.123 174.600 0.112 0.000 1.141 78 S CA -0.843 57.359 58.200 0.004 0.000 0.843 78 S CB 1.859 65.022 63.200 -0.062 0.000 1.122 78 S HN 0.983 nan 8.310 nan 0.000 0.468 79 E N 1.259 121.506 120.200 0.078 0.000 2.079 79 E HA 0.321 4.672 4.350 0.000 0.000 0.252 79 E C 0.488 177.101 176.600 0.021 0.000 0.992 79 E CA -0.762 55.680 56.400 0.070 0.000 0.829 79 E CB -0.146 29.601 29.700 0.079 0.000 1.158 79 E HN 0.593 nan 8.360 nan 0.000 0.435 80 I N 1.894 122.466 120.570 0.003 0.000 2.186 80 I HA -0.015 4.155 4.170 0.000 0.000 0.228 80 I C 0.505 176.617 176.117 -0.008 0.000 1.062 80 I CA 0.621 61.911 61.300 -0.017 0.000 1.347 80 I CB -0.735 37.240 38.000 -0.042 0.000 1.122 80 I HN 0.141 nan 8.210 nan 0.000 0.402 81 K N 2.990 123.386 120.400 -0.006 0.000 2.368 81 K HA 0.238 4.558 4.320 0.000 0.000 0.282 81 K C -2.298 174.303 176.600 0.003 0.000 1.035 81 K CA -1.736 54.549 56.287 -0.002 0.000 0.973 81 K CB -0.230 32.270 32.500 -0.001 0.000 0.957 81 K HN 0.210 nan 8.250 nan 0.000 0.474 82 P HA -0.134 nan 4.420 nan 0.000 0.263 82 P C 0.576 177.877 177.300 0.002 0.000 1.175 82 P CA 0.744 63.846 63.100 0.003 0.000 0.761 82 P CB 0.459 32.158 31.700 -0.002 0.000 0.794 83 G N 1.327 110.132 108.800 0.008 0.000 2.180 83 G HA2 -0.268 3.692 3.960 0.000 0.000 0.263 83 G HA3 -0.268 3.692 3.960 0.000 0.000 0.263 83 G C 0.067 174.972 174.900 0.009 0.000 0.989 83 G CA 0.136 45.239 45.100 0.006 0.000 0.692 83 G HN 0.859 nan 8.290 nan 0.000 0.526 84 C N 1.052 120.360 119.300 0.014 0.000 2.432 84 C HA 0.695 5.155 4.460 0.000 0.000 0.334 84 C C 0.241 175.246 174.990 0.025 0.000 1.155 84 C CA -1.287 57.739 59.018 0.014 0.000 1.335 84 C CB -0.060 27.686 27.740 0.010 0.000 1.964 84 C HN 0.411 nan 8.230 nan 0.000 0.444 85 L N 5.023 126.261 121.223 0.024 0.000 2.307 85 L HA 0.529 4.869 4.340 0.000 0.000 0.282 85 L C 0.135 177.030 176.870 0.042 0.000 1.051 85 L CA -0.239 54.634 54.840 0.056 0.000 0.804 85 L CB 1.051 43.123 42.059 0.020 0.000 1.197 85 L HN 0.560 nan 8.230 nan 0.000 0.431 86 K N 2.640 123.071 120.400 0.051 0.000 2.334 86 K HA 0.464 4.785 4.320 0.000 0.000 0.265 86 K C -1.238 175.400 176.600 0.064 0.000 1.039 86 K CA -0.476 55.806 56.287 -0.008 0.000 0.920 86 K CB 1.271 33.672 32.500 -0.165 0.000 1.160 86 K HN 0.355 nan 8.250 nan 0.000 0.451 87 V N 5.699 125.671 119.914 0.096 0.000 2.370 87 V HA 0.267 4.387 4.120 0.000 0.000 0.279 87 V C 0.243 176.441 176.094 0.174 0.000 1.029 87 V CA -0.753 61.628 62.300 0.134 0.000 0.870 87 V CB 1.343 33.158 31.823 -0.013 0.000 0.984 87 V HN 0.836 nan 8.190 nan 0.000 0.451 88 M N 5.809 125.532 119.600 0.205 0.000 2.188 88 M HA 0.403 4.883 4.480 0.000 0.000 0.354 88 M C -0.720 175.676 176.300 0.159 0.000 1.342 88 M CA -0.231 55.168 55.300 0.164 0.000 1.117 88 M CB 0.445 33.118 32.600 0.122 0.000 1.670 88 M HN 0.527 nan 8.290 nan 0.000 0.466 89 L N 6.283 127.487 121.223 -0.032 0.000 2.380 89 L HA 0.281 4.622 4.340 0.000 0.000 0.273 89 L C 0.624 177.387 176.870 -0.177 0.000 1.138 89 L CA -0.242 54.529 54.840 -0.115 0.000 0.832 89 L CB 0.610 42.420 42.059 -0.415 0.000 1.124 89 L HN 0.826 nan 8.230 nan 0.000 0.454 90 K N 0.000 120.410 120.400 0.016 0.000 0.000 90 K HA 0.000 4.320 4.320 0.000 0.000 0.000 90 K CA 0.000 56.315 56.287 0.046 0.000 0.000 90 K CB 0.000 32.635 32.500 0.225 0.000 0.000 90 K HN 0.000 nan 8.250 nan 0.000 0.000