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 2xte_1_G DATA FIRST_RESID 2 DATA SEQUENCE SITSDEVNFL VYRYLQESGF SHSAFTFGIE SHISQSNING TLVPPAALIS DATA SEQUENCE ILQKGLQYVE AEISIN 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 0.327 2 S C 0.000 174.594 174.600 -0.010 0.000 1.055 2 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 2 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 3 I N 3.330 123.898 120.570 -0.004 0.000 2.534 3 I HA 0.797 4.967 4.170 0.000 0.000 0.286 3 I C -0.051 176.076 176.117 0.017 0.000 1.094 3 I CA 0.483 61.785 61.300 0.005 0.000 1.055 3 I CB 0.851 38.851 38.000 0.001 0.000 1.225 3 I HN 0.728 nan 8.210 nan 0.000 0.435 4 T N 2.979 117.548 114.554 0.025 0.000 2.922 4 T HA 0.367 4.717 4.350 0.000 0.000 0.285 4 T C 1.367 176.097 174.700 0.049 0.000 1.005 4 T CA 0.554 62.673 62.100 0.032 0.000 1.061 4 T CB 1.450 70.336 68.868 0.029 0.000 1.007 4 T HN 0.939 nan 8.240 nan 0.000 0.502 5 S N 1.542 117.270 115.700 0.047 0.000 2.451 5 S HA -0.291 4.179 4.470 0.000 0.000 0.272 5 S C 1.492 176.142 174.600 0.083 0.000 1.136 5 S CA 2.555 60.790 58.200 0.059 0.000 1.209 5 S CB -1.034 62.193 63.200 0.045 0.000 1.130 5 S HN 0.931 nan 8.310 nan 0.000 0.440 6 D N 0.259 120.708 120.400 0.081 0.000 2.144 6 D HA -0.042 4.598 4.640 0.000 0.000 0.199 6 D C 2.113 178.511 176.300 0.163 0.000 0.984 6 D CA 1.238 55.304 54.000 0.109 0.000 0.834 6 D CB -0.212 40.644 40.800 0.092 0.000 0.955 6 D HN 0.600 nan 8.370 nan 0.000 0.465 7 E N -0.015 120.265 120.200 0.133 0.000 2.008 7 E HA -0.103 4.247 4.350 0.000 0.000 0.191 7 E C 2.178 178.883 176.600 0.175 0.000 0.986 7 E CA 0.564 57.052 56.400 0.146 0.000 0.807 7 E CB -0.243 29.504 29.700 0.078 0.000 0.766 7 E HN 0.037 nan 8.360 nan 0.000 0.450 8 V N 1.985 121.973 119.914 0.124 0.000 2.370 8 V HA -0.356 3.764 4.120 0.000 0.000 0.252 8 V C 1.524 177.713 176.094 0.158 0.000 1.068 8 V CA 2.410 64.777 62.300 0.111 0.000 1.061 8 V CB -0.470 31.396 31.823 0.072 0.000 0.656 8 V HN 0.248 nan 8.190 nan 0.000 0.455 9 N N -0.222 118.607 118.700 0.216 0.000 2.043 9 N HA -0.174 4.566 4.740 0.000 0.000 0.193 9 N C 1.625 177.351 175.510 0.359 0.000 1.037 9 N CA 2.265 55.515 53.050 0.333 0.000 0.851 9 N CB -0.629 38.058 38.487 0.333 0.000 1.027 9 N HN 0.664 nan 8.380 nan 0.000 0.422 10 F N 0.514 120.602 119.950 0.230 0.000 2.126 10 F HA -0.193 4.334 4.527 0.000 0.000 0.299 10 F C 1.739 177.658 175.800 0.199 0.000 1.096 10 F CA 0.666 58.823 58.000 0.261 0.000 1.255 10 F CB -0.052 39.058 39.000 0.183 0.000 0.997 10 F HN -0.002 nan 8.300 nan 0.000 0.479 11 L N -0.227 121.238 121.223 0.404 0.000 1.971 11 L HA -0.267 4.073 4.340 0.000 0.000 0.215 11 L C 2.384 179.357 176.870 0.173 0.000 1.072 11 L CA 1.525 56.513 54.840 0.246 0.000 0.758 11 L CB -1.361 40.779 42.059 0.135 0.000 0.889 11 L HN -0.001 nan 8.230 nan 0.000 0.433 12 V N -1.423 118.542 119.914 0.084 0.000 2.237 12 V HA -0.358 3.762 4.120 0.000 0.000 0.245 12 V C 2.231 178.297 176.094 -0.046 0.000 1.046 12 V CA 1.963 64.234 62.300 -0.047 0.000 1.007 12 V CB -0.914 30.766 31.823 -0.239 0.000 0.638 12 V HN 0.501 nan 8.190 nan 0.000 0.445 13 Y N 1.517 121.692 120.300 -0.209 0.000 2.062 13 Y HA -0.324 4.226 4.550 -0.000 0.000 0.276 13 Y C 2.738 178.613 175.900 -0.042 0.000 1.189 13 Y CA 2.024 60.035 58.100 -0.148 0.000 1.130 13 Y CB -0.561 37.871 38.460 -0.047 0.000 0.959 13 Y HN 0.049 nan 8.280 nan 0.000 0.499 14 R N -0.608 119.770 120.500 -0.204 0.000 2.097 14 R HA -0.275 4.065 4.340 0.000 0.000 0.236 14 R C 2.241 178.470 176.300 -0.118 0.000 1.135 14 R CA 2.103 58.085 56.100 -0.196 0.000 0.934 14 R CB -1.803 28.563 30.300 0.109 0.000 0.846 14 R HN 0.620 nan 8.270 nan 0.000 0.431 15 Y N 1.888 122.127 120.300 -0.102 0.000 2.132 15 Y HA -0.310 4.240 4.550 -0.000 0.000 0.280 15 Y C 2.273 178.116 175.900 -0.094 0.000 1.193 15 Y CA 1.969 60.020 58.100 -0.082 0.000 1.157 15 Y CB -0.535 37.896 38.460 -0.049 0.000 0.966 15 Y HN 0.024 nan 8.280 nan 0.000 0.511 16 L N -0.226 121.025 121.223 0.046 0.000 2.012 16 L HA -0.314 4.026 4.340 0.000 0.000 0.210 16 L C 2.630 179.437 176.870 -0.104 0.000 1.073 16 L CA 1.942 56.816 54.840 0.057 0.000 0.748 16 L CB -0.825 41.301 42.059 0.113 0.000 0.891 16 L HN 0.337 nan 8.230 nan 0.000 0.431 17 Q N -0.057 119.625 119.800 -0.195 0.000 2.002 17 Q HA -0.246 4.094 4.340 0.000 0.000 0.204 17 Q C 2.200 178.055 176.000 -0.242 0.000 0.988 17 Q CA 1.892 57.575 55.803 -0.199 0.000 0.843 17 Q CB -0.134 28.458 28.738 -0.244 0.000 0.908 17 Q HN 0.479 nan 8.270 nan 0.000 0.420 18 E N 0.089 120.126 120.200 -0.272 0.000 2.070 18 E HA -0.195 4.155 4.350 0.000 0.000 0.197 18 E C 2.066 178.423 176.600 -0.405 0.000 1.004 18 E CA 1.514 57.743 56.400 -0.285 0.000 0.805 18 E CB -0.053 29.501 29.700 -0.243 0.000 0.744 18 E HN 0.182 nan 8.360 nan 0.000 0.451 19 S N -0.886 114.430 115.700 -0.640 0.000 2.469 19 S HA -0.022 4.448 4.470 0.000 0.000 0.238 19 S C 1.389 175.518 174.600 -0.785 0.000 0.998 19 S CA 0.761 58.452 58.200 -0.848 0.000 0.957 19 S CB 0.192 62.603 63.200 -1.315 0.000 0.764 19 S HN 0.559 nan 8.310 nan 0.000 0.514 20 G N 0.761 109.236 108.800 -0.542 0.000 2.140 20 G HA2 -0.206 3.754 3.960 0.000 0.000 0.211 20 G HA3 -0.206 3.754 3.960 0.000 0.000 0.211 20 G C -0.072 174.695 174.900 -0.221 0.000 1.013 20 G CA -0.453 44.437 45.100 -0.351 0.000 0.705 20 G HN 0.403 nan 8.290 nan 0.000 0.508 21 F N 1.636 121.512 119.950 -0.124 0.000 2.894 21 F HA 0.449 4.976 4.527 0.000 0.000 0.310 21 F C 1.844 177.604 175.800 -0.068 0.000 1.204 21 F CA -0.516 57.440 58.000 -0.074 0.000 1.290 21 F CB 0.192 39.175 39.000 -0.028 0.000 1.317 21 F HN 0.191 nan 8.300 nan 0.000 0.545 22 S N 0.315 116.026 115.700 0.018 0.000 2.408 22 S HA -0.308 4.162 4.470 0.000 0.000 0.241 22 S C 2.279 176.905 174.600 0.044 0.000 1.080 22 S CA 2.158 60.322 58.200 -0.060 0.000 1.109 22 S CB -0.214 62.852 63.200 -0.223 0.000 0.966 22 S HN 0.524 nan 8.310 nan 0.000 0.449 23 H N 0.444 119.608 119.070 0.156 0.000 2.326 23 H HA 0.098 4.654 4.556 0.000 0.000 0.301 23 H C 2.728 178.183 175.328 0.212 0.000 1.081 23 H CA 1.561 57.708 56.048 0.166 0.000 1.334 23 H CB -1.105 28.718 29.762 0.102 0.000 1.385 23 H HN 0.404 nan 8.280 nan 0.000 0.504 24 S N 0.962 116.835 115.700 0.288 0.000 2.383 24 S HA -0.168 4.302 4.470 0.000 0.000 0.229 24 S C 2.453 177.227 174.600 0.290 0.000 1.030 24 S CA 0.948 59.286 58.200 0.229 0.000 1.002 24 S CB -0.357 62.929 63.200 0.144 0.000 0.829 24 S HN 0.559 nan 8.310 nan 0.000 0.467 25 A N 1.299 124.296 122.820 0.295 0.000 1.865 25 A HA -0.135 4.185 4.320 0.000 0.000 0.217 25 A C 1.912 179.754 177.584 0.431 0.000 1.191 25 A CA 1.722 53.979 52.037 0.366 0.000 0.623 25 A CB -1.007 18.136 19.000 0.238 0.000 0.826 25 A HN 0.482 nan 8.150 nan 0.000 0.444 26 F N 1.191 121.279 119.950 0.231 0.000 2.075 26 F HA -0.152 4.375 4.527 0.000 0.000 0.297 26 F C 2.570 178.441 175.800 0.119 0.000 1.113 26 F CA 2.318 60.420 58.000 0.170 0.000 1.218 26 F CB -0.759 38.331 39.000 0.150 0.000 0.984 26 F HN 0.226 nan 8.300 nan 0.000 0.472 27 T N 0.621 115.266 114.554 0.151 0.000 2.588 27 T HA -0.260 4.090 4.350 0.000 0.000 0.261 27 T C 1.752 176.419 174.700 -0.055 0.000 1.069 27 T CA 1.800 63.906 62.100 0.010 0.000 1.172 27 T CB -1.062 67.876 68.868 0.117 0.000 0.863 27 T HN 0.358 nan 8.240 nan 0.000 0.408 28 F N 1.953 121.874 119.950 -0.048 0.000 2.192 28 F HA -0.064 4.463 4.527 -0.000 0.000 0.301 28 F C 2.291 177.966 175.800 -0.208 0.000 1.079 28 F CA 1.189 59.141 58.000 -0.081 0.000 1.303 28 F CB -0.779 38.237 39.000 0.026 0.000 1.024 28 F HN 0.204 nan 8.300 nan 0.000 0.494 29 G N 0.437 109.220 108.800 -0.027 0.000 2.574 29 G HA2 -0.340 3.620 3.960 0.000 0.000 0.220 29 G HA3 -0.340 3.620 3.960 0.000 0.000 0.220 29 G C 1.662 176.241 174.900 -0.535 0.000 1.173 29 G CA 2.139 46.996 45.100 -0.405 0.000 0.772 29 G HN 0.327 nan 8.290 nan 0.000 0.585 30 I N 0.059 120.336 120.570 -0.488 0.000 2.429 30 I HA 0.117 4.287 4.170 0.000 0.000 0.247 30 I C 2.431 178.242 176.117 -0.510 0.000 1.099 30 I CA 1.024 62.056 61.300 -0.447 0.000 1.422 30 I CB -1.063 36.687 38.000 -0.416 0.000 1.112 30 I HN 0.464 nan 8.210 nan 0.000 0.430 31 E N 1.455 121.348 120.200 -0.511 0.000 2.187 31 E HA -0.275 4.075 4.350 0.000 0.000 0.199 31 E C 1.999 178.099 176.600 -0.833 0.000 1.004 31 E CA 1.836 57.891 56.400 -0.575 0.000 0.813 31 E CB -0.108 29.348 29.700 -0.407 0.000 0.736 31 E HN 0.744 nan 8.360 nan 0.000 0.468 32 S N -0.516 114.640 115.700 -0.907 0.000 2.671 32 S HA -0.038 4.433 4.470 0.000 0.000 0.220 32 S C 0.010 174.309 174.600 -0.501 0.000 0.951 32 S CA -0.137 57.544 58.200 -0.864 0.000 0.932 32 S CB -0.133 62.304 63.200 -1.271 0.000 0.777 32 S HN 0.307 nan 8.310 nan 0.000 0.508 33 H N -0.175 118.705 119.070 -0.317 0.000 2.445 33 H HA -0.130 4.426 4.556 0.000 0.000 0.322 33 H C 1.183 176.389 175.328 -0.204 0.000 1.053 33 H CA 0.716 56.634 56.048 -0.217 0.000 1.109 33 H CB -2.298 27.374 29.762 -0.151 0.000 1.546 33 H HN 0.468 nan 8.280 nan 0.000 0.397 34 I N 0.547 120.983 120.570 -0.223 0.000 2.333 34 I HA -0.144 4.026 4.170 0.000 0.000 0.246 34 I C 2.314 178.349 176.117 -0.136 0.000 1.106 34 I CA 1.553 62.700 61.300 -0.254 0.000 1.411 34 I CB -0.305 37.355 38.000 -0.565 0.000 1.082 34 I HN 0.687 nan 8.210 nan 0.000 0.420 35 S N -1.053 114.573 115.700 -0.123 0.000 2.660 35 S HA -0.103 4.367 4.470 0.000 0.000 0.223 35 S C 1.590 176.187 174.600 -0.006 0.000 0.963 35 S CA 1.042 59.217 58.200 -0.041 0.000 0.932 35 S CB -0.210 62.966 63.200 -0.040 0.000 0.775 35 S HN 0.721 nan 8.310 nan 0.000 0.531 36 Q N 1.009 120.805 119.800 -0.008 0.000 2.390 36 Q HA 0.364 4.704 4.340 0.000 0.000 0.216 36 Q C 0.617 176.631 176.000 0.023 0.000 0.916 36 Q CA 0.143 55.948 55.803 0.003 0.000 0.911 36 Q CB 0.253 28.985 28.738 -0.011 0.000 1.035 36 Q HN 0.473 nan 8.270 nan 0.000 0.541 37 S N 0.786 116.507 115.700 0.034 0.000 2.563 37 S HA -0.036 4.434 4.470 0.000 0.000 0.294 37 S C 0.111 174.774 174.600 0.104 0.000 1.279 37 S CA 0.060 58.303 58.200 0.072 0.000 1.069 37 S CB -0.020 63.234 63.200 0.090 0.000 0.828 37 S HN 0.384 nan 8.310 nan 0.000 0.497 38 N N 2.726 121.478 118.700 0.087 0.000 2.466 38 N HA 0.186 4.926 4.740 0.000 0.000 0.251 38 N C -0.728 174.822 175.510 0.067 0.000 1.164 38 N CA -0.209 52.882 53.050 0.069 0.000 0.888 38 N CB 0.109 38.620 38.487 0.040 0.000 1.177 38 N HN 0.339 nan 8.380 nan 0.000 0.498 39 I N 0.094 120.729 120.570 0.108 0.000 2.396 39 I HA 0.191 4.361 4.170 0.000 0.000 0.292 39 I C 0.528 176.632 176.117 -0.022 0.000 0.999 39 I CA -1.378 59.934 61.300 0.020 0.000 1.310 39 I CB 1.015 38.995 38.000 -0.035 0.000 1.404 39 I HN 0.252 nan 8.210 nan 0.000 0.496 40 N N 3.447 122.101 118.700 -0.078 0.000 2.415 40 N HA 0.161 4.901 4.740 0.000 0.000 0.250 40 N C 1.159 176.554 175.510 -0.192 0.000 1.127 40 N CA 0.299 53.302 53.050 -0.078 0.000 0.945 40 N CB 1.460 39.919 38.487 -0.047 0.000 1.196 40 N HN 0.959 nan 8.380 nan 0.000 0.499 41 G N 1.411 110.095 108.800 -0.193 0.000 2.813 41 G HA2 -0.157 3.803 3.960 0.000 0.000 0.209 41 G HA3 -0.157 3.803 3.960 0.000 0.000 0.209 41 G C 1.269 176.110 174.900 -0.098 0.000 1.150 41 G CA 0.758 45.659 45.100 -0.331 0.000 0.785 41 G HN 0.635 nan 8.290 nan 0.000 0.535 42 T N -1.287 113.242 114.554 -0.041 0.000 3.148 42 T HA 0.248 4.598 4.350 0.000 0.000 0.253 42 T C 1.210 175.885 174.700 -0.042 0.000 1.134 42 T CA 0.136 62.226 62.100 -0.016 0.000 1.051 42 T CB -0.161 68.710 68.868 0.005 0.000 0.959 42 T HN 0.146 nan 8.240 nan 0.000 0.525 43 L N 1.048 122.222 121.223 -0.082 0.000 3.291 43 L HA 0.592 4.932 4.340 0.000 0.000 0.307 43 L C -0.550 176.256 176.870 -0.107 0.000 1.303 43 L CA -0.603 54.191 54.840 -0.077 0.000 0.949 43 L CB 1.362 43.383 42.059 -0.064 0.000 1.375 43 L HN 0.081 nan 8.230 nan 0.000 0.596 44 V N 1.023 120.865 119.914 -0.120 0.000 2.569 44 V HA 0.622 4.742 4.120 0.000 0.000 0.301 44 V C -2.352 173.709 176.094 -0.054 0.000 1.044 44 V CA -1.416 60.816 62.300 -0.113 0.000 0.874 44 V CB 2.805 34.500 31.823 -0.213 0.000 1.002 44 V HN 0.079 nan 8.190 nan 0.000 0.424 45 P HA 0.460 nan 4.420 nan 0.000 0.278 45 P C -2.726 174.575 177.300 0.001 0.000 1.238 45 P CA -1.392 61.700 63.100 -0.013 0.000 0.794 45 P CB -0.044 31.649 31.700 -0.012 0.000 0.955 46 P HA -0.022 nan 4.420 nan 0.000 0.269 46 P C 0.183 177.487 177.300 0.006 0.000 1.205 46 P CA 0.778 63.877 63.100 -0.002 0.000 0.780 46 P CB -0.061 31.631 31.700 -0.014 0.000 0.858 47 A N 1.259 124.083 122.820 0.007 0.000 2.771 47 A HA -0.249 4.071 4.320 0.000 0.000 0.294 47 A C 1.817 179.433 177.584 0.052 0.000 1.500 47 A CA 1.288 53.344 52.037 0.031 0.000 0.829 47 A CB -2.154 16.854 19.000 0.014 0.000 0.998 47 A HN 0.635 nan 8.150 nan 0.000 0.526 48 A N -1.518 121.335 122.820 0.056 0.000 1.940 48 A HA 0.060 4.380 4.320 0.000 0.000 0.219 48 A C 1.952 179.570 177.584 0.057 0.000 1.176 48 A CA 1.992 54.059 52.037 0.050 0.000 0.631 48 A CB -0.265 18.765 19.000 0.051 0.000 0.814 48 A HN 1.444 nan 8.150 nan 0.000 0.446 49 L N 0.062 121.339 121.223 0.090 0.000 2.007 49 L HA -0.090 4.250 4.340 0.000 0.000 0.205 49 L C 2.361 179.253 176.870 0.036 0.000 1.073 49 L CA 1.865 56.737 54.840 0.053 0.000 0.744 49 L CB -0.374 41.709 42.059 0.040 0.000 0.898 49 L HN 0.298 nan 8.230 nan 0.000 0.435 50 I N -0.648 119.979 120.570 0.095 0.000 3.102 50 I HA -0.120 4.050 4.170 0.000 0.000 0.278 50 I C 2.032 178.174 176.117 0.042 0.000 1.316 50 I CA 1.021 62.369 61.300 0.081 0.000 1.425 50 I CB -2.657 35.423 38.000 0.133 0.000 1.073 50 I HN 0.606 nan 8.210 nan 0.000 0.503 51 S N -0.862 114.856 115.700 0.031 0.000 3.039 51 S HA 0.057 4.527 4.470 0.000 0.000 0.251 51 S C 1.899 176.506 174.600 0.010 0.000 1.064 51 S CA 0.689 58.901 58.200 0.020 0.000 0.822 51 S CB -0.396 62.816 63.200 0.019 0.000 0.802 51 S HN 0.401 nan 8.310 nan 0.000 0.519 52 I N 2.586 123.160 120.570 0.005 0.000 2.194 52 I HA -0.114 4.056 4.170 0.000 0.000 0.246 52 I C 2.485 178.597 176.117 -0.008 0.000 1.093 52 I CA 0.908 62.205 61.300 -0.006 0.000 1.355 52 I CB -1.667 36.327 38.000 -0.011 0.000 1.046 52 I HN 0.260 nan 8.210 nan 0.000 0.413 53 L N 0.123 121.341 121.223 -0.008 0.000 1.997 53 L HA -0.276 4.064 4.340 0.000 0.000 0.216 53 L C 2.641 179.514 176.870 0.004 0.000 1.074 53 L CA 2.347 57.182 54.840 -0.009 0.000 0.763 53 L CB -1.402 40.645 42.059 -0.021 0.000 0.890 53 L HN 0.375 nan 8.230 nan 0.000 0.434 54 Q N -0.412 119.394 119.800 0.011 0.000 2.197 54 Q HA -0.224 4.116 4.340 0.000 0.000 0.207 54 Q C 1.933 177.947 176.000 0.024 0.000 0.984 54 Q CA 1.879 57.692 55.803 0.018 0.000 0.869 54 Q CB -0.004 28.745 28.738 0.018 0.000 0.906 54 Q HN 0.444 nan 8.270 nan 0.000 0.426 55 K N -2.037 118.377 120.400 0.023 0.000 2.354 55 K HA 0.197 4.517 4.320 0.000 0.000 0.194 55 K C 1.658 178.288 176.600 0.049 0.000 1.038 55 K CA 0.444 56.752 56.287 0.035 0.000 1.052 55 K CB 0.437 32.950 32.500 0.022 0.000 0.861 55 K HN 0.276 nan 8.250 nan 0.000 0.535 56 G N 1.136 109.954 108.800 0.029 0.000 2.408 56 G HA2 -0.176 3.784 3.960 0.000 0.000 0.215 56 G HA3 -0.176 3.784 3.960 0.000 0.000 0.215 56 G C 1.342 176.296 174.900 0.090 0.000 1.156 56 G CA 0.308 45.433 45.100 0.042 0.000 0.793 56 G HN 0.025 nan 8.290 nan 0.000 0.535 57 L N 0.274 121.533 121.223 0.060 0.000 2.042 57 L HA -0.099 4.241 4.340 0.000 0.000 0.210 57 L C 3.100 180.010 176.870 0.068 0.000 1.076 57 L CA 1.607 56.480 54.840 0.055 0.000 0.749 57 L CB -0.307 41.772 42.059 0.034 0.000 0.893 57 L HN 0.262 nan 8.230 nan 0.000 0.432 58 Q N -2.353 117.493 119.800 0.077 0.000 2.083 58 Q HA -0.226 4.114 4.340 0.000 0.000 0.198 58 Q C 2.145 178.207 176.000 0.103 0.000 0.969 58 Q CA 1.444 57.291 55.803 0.073 0.000 0.838 58 Q CB -0.308 28.468 28.738 0.063 0.000 0.900 58 Q HN 0.447 nan 8.270 nan 0.000 0.436 59 Y N 1.191 121.492 120.300 0.001 0.000 2.081 59 Y HA -0.317 4.233 4.550 -0.000 0.000 0.280 59 Y C 2.182 178.082 175.900 0.001 0.000 1.163 59 Y CA 1.426 59.526 58.100 0.001 0.000 1.135 59 Y CB -0.395 38.065 38.460 0.001 0.000 0.970 59 Y HN -0.147 nan 8.280 nan 0.000 0.498 60 V N 0.272 120.272 119.914 0.143 0.000 2.287 60 V HA -0.345 3.775 4.120 0.000 0.000 0.248 60 V C 2.169 178.259 176.094 -0.008 0.000 1.053 60 V CA 2.410 64.742 62.300 0.052 0.000 1.027 60 V CB -0.628 31.241 31.823 0.077 0.000 0.646 60 V HN 0.411 nan 8.190 nan 0.000 0.447 61 E N -0.226 119.978 120.200 0.006 0.000 2.160 61 E HA -0.186 4.164 4.350 0.000 0.000 0.195 61 E C 2.017 178.596 176.600 -0.034 0.000 0.991 61 E CA 1.388 57.783 56.400 -0.008 0.000 0.810 61 E CB -0.263 29.439 29.700 0.004 0.000 0.742 61 E HN 0.623 nan 8.360 nan 0.000 0.466 62 A N 0.158 122.941 122.820 -0.061 0.000 2.220 62 A HA 0.016 4.336 4.320 0.000 0.000 0.211 62 A C 1.601 179.091 177.584 -0.155 0.000 1.176 62 A CA 0.079 52.059 52.037 -0.094 0.000 0.834 62 A CB 0.107 19.055 19.000 -0.088 0.000 0.868 62 A HN 0.080 nan 8.150 nan 0.000 0.488 63 E N -0.126 119.959 120.200 -0.193 0.000 2.072 63 E HA -0.122 4.228 4.350 0.000 0.000 0.190 63 E C 1.927 178.465 176.600 -0.103 0.000 0.982 63 E CA 1.479 57.762 56.400 -0.195 0.000 0.803 63 E CB -0.223 29.367 29.700 -0.184 0.000 0.755 63 E HN 0.514 nan 8.360 nan 0.000 0.453 64 I N 1.135 121.662 120.570 -0.071 0.000 2.110 64 I HA -0.232 3.938 4.170 0.000 0.000 0.236 64 I C 2.804 178.896 176.117 -0.042 0.000 1.068 64 I CA 1.524 62.797 61.300 -0.044 0.000 1.333 64 I CB -1.484 36.499 38.000 -0.028 0.000 1.054 64 I HN 0.310 nan 8.210 nan 0.000 0.402 65 S N 1.734 117.408 115.700 -0.043 0.000 2.469 65 S HA -0.158 4.312 4.470 0.000 0.000 0.238 65 S C 2.036 176.615 174.600 -0.035 0.000 0.998 65 S CA 1.355 59.535 58.200 -0.033 0.000 0.957 65 S CB -1.374 61.809 63.200 -0.028 0.000 0.764 65 S HN 0.799 nan 8.310 nan 0.000 0.514 66 I N -0.804 119.739 120.570 -0.046 0.000 3.001 66 I HA 0.235 4.405 4.170 0.000 0.000 0.268 66 I C 0.497 176.594 176.117 -0.033 0.000 1.267 66 I CA -0.314 60.961 61.300 -0.043 0.000 1.472 66 I CB -2.421 35.545 38.000 -0.057 0.000 1.089 66 I HN 0.443 nan 8.210 nan 0.000 0.468 67 N N 0.000 118.681 118.700 -0.032 0.000 1.763 67 N HA 0.000 4.740 4.740 0.000 0.000 0.220 67 N CA 0.000 53.036 53.050 -0.024 0.000 0.885 67 N CB 0.000 38.473 38.487 -0.023 0.000 1.341 67 N HN 0.000 nan 8.380 nan 0.000 0.667