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_D 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 -0.011 0.000 1.055 2 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 2 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 3 I N 5.916 126.482 120.570 -0.007 0.000 2.411 3 I HA 0.755 4.925 4.170 0.000 0.000 0.284 3 I C 0.528 176.650 176.117 0.008 0.000 1.012 3 I CA 0.332 61.630 61.300 -0.002 0.000 1.119 3 I CB 0.395 38.394 38.000 -0.002 0.000 1.261 3 I HN 1.000 nan 8.210 nan 0.000 0.448 4 T N 3.329 117.889 114.554 0.009 0.000 2.795 4 T HA 0.172 4.522 4.350 0.000 0.000 0.314 4 T C 1.349 176.068 174.700 0.032 0.000 1.069 4 T CA 0.678 62.787 62.100 0.016 0.000 1.071 4 T CB 0.937 69.811 68.868 0.010 0.000 0.988 4 T HN 0.779 nan 8.240 nan 0.000 0.543 5 S N 1.304 117.026 115.700 0.037 0.000 2.426 5 S HA -0.187 4.283 4.470 0.000 0.000 0.220 5 S C 1.602 176.251 174.600 0.082 0.000 1.040 5 S CA 2.068 60.302 58.200 0.057 0.000 1.094 5 S CB -1.131 62.099 63.200 0.050 0.000 1.072 5 S HN 0.951 nan 8.310 nan 0.000 0.415 6 D N 1.060 121.504 120.400 0.075 0.000 2.345 6 D HA -0.228 4.412 4.640 0.000 0.000 0.190 6 D C 1.749 178.135 176.300 0.143 0.000 1.024 6 D CA 1.919 55.978 54.000 0.098 0.000 0.893 6 D CB -0.469 40.366 40.800 0.058 0.000 0.907 6 D HN 0.586 nan 8.370 nan 0.000 0.452 7 E N -0.176 120.082 120.200 0.097 0.000 2.085 7 E HA -0.179 4.171 4.350 0.000 0.000 0.194 7 E C 2.212 178.906 176.600 0.157 0.000 0.994 7 E CA 0.996 57.455 56.400 0.100 0.000 0.801 7 E CB -0.138 29.587 29.700 0.041 0.000 0.743 7 E HN 0.227 nan 8.360 nan 0.000 0.453 8 V N 1.490 121.483 119.914 0.131 0.000 2.453 8 V HA -0.195 3.925 4.120 0.000 0.000 0.247 8 V C 1.609 177.823 176.094 0.199 0.000 1.048 8 V CA 1.588 63.967 62.300 0.132 0.000 1.049 8 V CB -0.297 31.575 31.823 0.081 0.000 0.672 8 V HN 0.220 nan 8.190 nan 0.000 0.457 9 N N 0.293 119.148 118.700 0.259 0.000 2.018 9 N HA -0.239 4.501 4.740 0.000 0.000 0.196 9 N C 1.706 177.483 175.510 0.444 0.000 1.043 9 N CA 2.370 55.675 53.050 0.426 0.000 0.856 9 N CB -0.797 37.878 38.487 0.314 0.000 1.042 9 N HN 0.624 nan 8.380 nan 0.000 0.423 10 F N 1.303 121.385 119.950 0.220 0.000 2.069 10 F HA -0.170 4.357 4.527 0.000 0.000 0.298 10 F C 2.144 178.080 175.800 0.226 0.000 1.113 10 F CA 0.920 59.049 58.000 0.214 0.000 1.214 10 F CB -0.278 38.786 39.000 0.108 0.000 0.978 10 F HN -0.018 nan 8.300 nan 0.000 0.474 11 L N -0.208 121.259 121.223 0.406 0.000 2.129 11 L HA -0.210 4.130 4.340 0.000 0.000 0.212 11 L C 2.303 179.248 176.870 0.124 0.000 1.087 11 L CA 1.356 56.347 54.840 0.252 0.000 0.757 11 L CB -1.238 40.919 42.059 0.163 0.000 0.896 11 L HN 0.127 nan 8.230 nan 0.000 0.434 12 V N -2.111 117.851 119.914 0.079 0.000 2.500 12 V HA -0.245 3.875 4.120 0.000 0.000 0.243 12 V C 2.166 178.187 176.094 -0.120 0.000 1.039 12 V CA 1.009 63.262 62.300 -0.078 0.000 1.053 12 V CB -0.396 31.270 31.823 -0.261 0.000 0.695 12 V HN 0.470 nan 8.190 nan 0.000 0.463 13 Y N 1.195 121.436 120.300 -0.099 0.000 2.102 13 Y HA -0.290 4.261 4.550 0.000 0.000 0.280 13 Y C 2.733 178.534 175.900 -0.165 0.000 1.178 13 Y CA 2.023 60.098 58.100 -0.042 0.000 1.146 13 Y CB -0.169 38.272 38.460 -0.032 0.000 0.968 13 Y HN 0.044 nan 8.280 nan 0.000 0.504 14 R N -0.596 119.803 120.500 -0.167 0.000 2.088 14 R HA -0.251 4.089 4.340 0.000 0.000 0.232 14 R C 2.251 178.478 176.300 -0.122 0.000 1.136 14 R CA 2.063 58.053 56.100 -0.184 0.000 0.926 14 R CB -1.663 28.608 30.300 -0.048 0.000 0.837 14 R HN 0.581 nan 8.270 nan 0.000 0.429 15 Y N 1.893 122.114 120.300 -0.130 0.000 2.298 15 Y HA -0.218 4.332 4.550 0.000 0.000 0.287 15 Y C 2.026 177.864 175.900 -0.102 0.000 1.164 15 Y CA 1.427 59.468 58.100 -0.099 0.000 1.229 15 Y CB -0.325 38.076 38.460 -0.099 0.000 0.977 15 Y HN 0.023 nan 8.280 nan 0.000 0.538 16 L N -0.419 120.653 121.223 -0.251 0.000 2.044 16 L HA -0.199 4.141 4.340 0.000 0.000 0.205 16 L C 2.581 179.328 176.870 -0.205 0.000 1.075 16 L CA 1.390 56.080 54.840 -0.250 0.000 0.747 16 L CB -0.725 41.210 42.059 -0.205 0.000 0.903 16 L HN 0.193 nan 8.230 nan 0.000 0.435 17 Q N 0.198 119.825 119.800 -0.289 0.000 2.002 17 Q HA -0.241 4.099 4.340 0.000 0.000 0.204 17 Q C 2.190 178.083 176.000 -0.177 0.000 0.988 17 Q CA 1.839 57.496 55.803 -0.244 0.000 0.843 17 Q CB -0.177 28.385 28.738 -0.293 0.000 0.908 17 Q HN 0.513 nan 8.270 nan 0.000 0.420 18 E N 0.181 120.278 120.200 -0.173 0.000 2.058 18 E HA -0.158 4.192 4.350 0.000 0.000 0.194 18 E C 2.024 178.533 176.600 -0.152 0.000 0.997 18 E CA 1.184 57.509 56.400 -0.126 0.000 0.801 18 E CB -0.102 29.556 29.700 -0.071 0.000 0.746 18 E HN 0.078 nan 8.360 nan 0.000 0.450 19 S N -1.331 114.220 115.700 -0.248 0.000 2.561 19 S HA 0.057 4.527 4.470 0.000 0.000 0.225 19 S C 1.136 175.630 174.600 -0.177 0.000 0.977 19 S CA 0.667 58.756 58.200 -0.185 0.000 0.926 19 S CB 0.290 63.341 63.200 -0.248 0.000 0.769 19 S HN 0.544 nan 8.310 nan 0.000 0.533 20 G N 0.609 109.306 108.800 -0.172 0.000 2.132 20 G HA2 -0.232 3.728 3.960 0.000 0.000 0.234 20 G HA3 -0.232 3.728 3.960 0.000 0.000 0.234 20 G C 0.088 174.809 174.900 -0.298 0.000 0.989 20 G CA -0.363 44.598 45.100 -0.232 0.000 0.676 20 G HN 0.492 nan 8.290 nan 0.000 0.522 21 F N 1.965 121.798 119.950 -0.196 0.000 2.666 21 F HA 0.404 4.932 4.527 0.000 0.000 0.362 21 F C 1.856 177.584 175.800 -0.120 0.000 1.190 21 F CA 0.685 58.604 58.000 -0.136 0.000 1.328 21 F CB 0.577 39.494 39.000 -0.138 0.000 1.682 21 F HN 0.177 nan 8.300 nan 0.000 0.623 22 S N 0.129 115.779 115.700 -0.083 0.000 2.368 22 S HA -0.204 4.266 4.470 0.000 0.000 0.225 22 S C 2.322 176.901 174.600 -0.035 0.000 1.030 22 S CA 1.265 59.394 58.200 -0.117 0.000 0.999 22 S CB -0.203 62.858 63.200 -0.231 0.000 0.844 22 S HN 0.539 nan 8.310 nan 0.000 0.459 23 H N 1.066 120.167 119.070 0.053 0.000 2.321 23 H HA -0.055 4.501 4.556 0.000 0.000 0.295 23 H C 2.585 178.014 175.328 0.167 0.000 1.102 23 H CA 1.857 57.954 56.048 0.082 0.000 1.266 23 H CB -0.824 28.968 29.762 0.050 0.000 1.363 23 H HN 0.401 nan 8.280 nan 0.000 0.492 24 S N 0.558 116.420 115.700 0.271 0.000 2.345 24 S HA -0.037 4.433 4.470 0.000 0.000 0.219 24 S C 2.520 177.241 174.600 0.201 0.000 1.031 24 S CA 0.770 59.099 58.200 0.215 0.000 0.984 24 S CB -0.483 62.805 63.200 0.147 0.000 0.874 24 S HN 0.558 nan 8.310 nan 0.000 0.451 25 A N 1.098 123.985 122.820 0.111 0.000 2.009 25 A HA -0.210 4.110 4.320 0.000 0.000 0.222 25 A C 1.839 179.509 177.584 0.144 0.000 1.175 25 A CA 1.828 53.870 52.037 0.008 0.000 0.651 25 A CB -0.897 18.016 19.000 -0.145 0.000 0.815 25 A HN 0.494 nan 8.150 nan 0.000 0.459 26 F N 0.844 120.836 119.950 0.070 0.000 2.053 26 F HA -0.098 4.429 4.527 0.000 0.000 0.292 26 F C 2.619 178.500 175.800 0.135 0.000 1.125 26 F CA 2.372 60.434 58.000 0.104 0.000 1.193 26 F CB -0.801 38.248 39.000 0.081 0.000 0.996 26 F HN 0.200 nan 8.300 nan 0.000 0.470 27 T N 1.003 115.719 114.554 0.270 0.000 2.652 27 T HA -0.282 4.068 4.350 0.000 0.000 0.267 27 T C 1.764 176.497 174.700 0.055 0.000 1.039 27 T CA 1.907 64.088 62.100 0.134 0.000 1.153 27 T CB -1.017 67.980 68.868 0.214 0.000 0.863 27 T HN 0.379 nan 8.240 nan 0.000 0.428 28 F N 2.113 122.071 119.950 0.014 0.000 2.161 28 F HA 0.004 4.531 4.527 0.000 0.000 0.300 28 F C 2.369 178.175 175.800 0.011 0.000 1.089 28 F CA 1.177 59.183 58.000 0.010 0.000 1.282 28 F CB -0.834 38.191 39.000 0.042 0.000 1.010 28 F HN 0.175 nan 8.300 nan 0.000 0.485 29 G N 0.543 109.435 108.800 0.153 0.000 2.476 29 G HA2 -0.314 3.646 3.960 0.000 0.000 0.218 29 G HA3 -0.314 3.646 3.960 0.000 0.000 0.218 29 G C 1.701 176.460 174.900 -0.235 0.000 1.164 29 G CA 2.149 47.292 45.100 0.073 0.000 0.768 29 G HN 0.345 nan 8.290 nan 0.000 0.560 30 I N 0.020 120.405 120.570 -0.308 0.000 2.233 30 I HA 0.046 4.216 4.170 0.000 0.000 0.243 30 I C 2.485 178.368 176.117 -0.389 0.000 1.093 30 I CA 1.429 62.533 61.300 -0.326 0.000 1.380 30 I CB -1.399 36.402 38.000 -0.331 0.000 1.067 30 I HN 0.436 nan 8.210 nan 0.000 0.413 31 E N 1.453 121.424 120.200 -0.381 0.000 2.085 31 E HA -0.219 4.131 4.350 0.000 0.000 0.194 31 E C 2.018 178.228 176.600 -0.649 0.000 0.994 31 E CA 1.786 57.928 56.400 -0.430 0.000 0.801 31 E CB -0.123 29.425 29.700 -0.253 0.000 0.743 31 E HN 0.763 nan 8.360 nan 0.000 0.453 32 S N -0.570 114.699 115.700 -0.718 0.000 2.660 32 S HA 0.005 4.475 4.470 0.000 0.000 0.227 32 S C 0.114 174.488 174.600 -0.378 0.000 0.948 32 S CA -0.098 57.710 58.200 -0.653 0.000 0.948 32 S CB -0.148 62.404 63.200 -1.080 0.000 0.779 32 S HN 0.324 nan 8.310 nan 0.000 0.487 33 H N -0.796 118.129 119.070 -0.242 0.000 2.971 33 H HA -0.169 4.387 4.556 0.000 0.000 0.281 33 H C 1.477 176.704 175.328 -0.167 0.000 1.131 33 H CA 0.791 56.737 56.048 -0.169 0.000 1.166 33 H CB -2.475 27.215 29.762 -0.119 0.000 1.311 33 H HN 0.516 nan 8.280 nan 0.000 0.349 34 I N 1.022 121.493 120.570 -0.164 0.000 2.367 34 I HA -0.319 3.851 4.170 0.000 0.000 0.256 34 I C 2.490 178.516 176.117 -0.151 0.000 1.132 34 I CA 2.024 63.206 61.300 -0.197 0.000 1.397 34 I CB -0.746 37.003 38.000 -0.418 0.000 1.074 34 I HN 0.725 nan 8.210 nan 0.000 0.435 35 S N -0.871 114.757 115.700 -0.120 0.000 2.382 35 S HA -0.296 4.174 4.470 0.000 0.000 0.228 35 S C 1.825 176.402 174.600 -0.038 0.000 1.027 35 S CA 1.376 59.531 58.200 -0.074 0.000 0.991 35 S CB -0.691 62.477 63.200 -0.053 0.000 0.823 35 S HN 0.685 nan 8.310 nan 0.000 0.469 36 Q N 1.539 121.323 119.800 -0.028 0.000 2.436 36 Q HA 0.287 4.627 4.340 0.000 0.000 0.209 36 Q C 0.551 176.540 176.000 -0.018 0.000 0.965 36 Q CA 0.090 55.879 55.803 -0.023 0.000 0.910 36 Q CB -0.291 28.430 28.738 -0.029 0.000 0.980 36 Q HN 0.486 nan 8.270 nan 0.000 0.491 37 S N 0.497 116.189 115.700 -0.012 0.000 2.546 37 S HA -0.013 4.457 4.470 0.000 0.000 0.290 37 S C 0.229 174.823 174.600 -0.010 0.000 1.290 37 S CA -0.195 58.008 58.200 0.006 0.000 1.069 37 S CB 0.090 63.322 63.200 0.054 0.000 0.846 37 S HN 0.313 nan 8.310 nan 0.000 0.495 38 N N 3.176 121.860 118.700 -0.025 0.000 2.843 38 N HA 0.190 4.930 4.740 0.000 0.000 0.284 38 N C -0.936 174.523 175.510 -0.085 0.000 1.274 38 N CA 0.001 53.024 53.050 -0.045 0.000 1.045 38 N CB -0.041 38.424 38.487 -0.037 0.000 1.370 38 N HN 0.271 nan 8.380 nan 0.000 0.525 39 I N 0.180 120.675 120.570 -0.124 0.000 2.441 39 I HA 0.253 4.423 4.170 0.000 0.000 0.295 39 I C 0.385 176.359 176.117 -0.237 0.000 0.994 39 I CA -1.357 59.781 61.300 -0.270 0.000 1.144 39 I CB 1.515 39.160 38.000 -0.593 0.000 1.314 39 I HN 0.305 nan 8.210 nan 0.000 0.445 40 N N 3.426 121.991 118.700 -0.224 0.000 3.188 40 N HA 0.113 4.853 4.740 0.000 0.000 0.279 40 N C 1.031 176.420 175.510 -0.202 0.000 1.213 40 N CA 0.009 52.966 53.050 -0.154 0.000 1.138 40 N CB 0.873 39.306 38.487 -0.090 0.000 1.417 40 N HN 1.006 nan 8.380 nan 0.000 0.526 41 G N 1.068 109.718 108.800 -0.251 0.000 3.352 41 G HA2 -0.114 3.846 3.960 0.000 0.000 0.236 41 G HA3 -0.114 3.846 3.960 0.000 0.000 0.236 41 G C 1.225 176.203 174.900 0.130 0.000 1.324 41 G CA 0.295 45.350 45.100 -0.076 0.000 1.404 41 G HN 0.548 nan 8.290 nan 0.000 0.542 42 T N -2.934 111.643 114.554 0.039 0.000 2.990 42 T HA 0.207 4.557 4.350 0.000 0.000 0.250 42 T C 1.877 176.600 174.700 0.039 0.000 1.041 42 T CA -0.056 62.076 62.100 0.054 0.000 1.010 42 T CB 0.012 68.900 68.868 0.034 0.000 1.003 42 T HN 0.175 nan 8.240 nan 0.000 0.499 43 L N 1.242 122.471 121.223 0.011 0.000 2.616 43 L HA 0.443 4.783 4.340 0.000 0.000 0.229 43 L C 0.102 176.985 176.870 0.022 0.000 1.110 43 L CA -0.155 54.689 54.840 0.006 0.000 0.884 43 L CB 0.769 42.816 42.059 -0.019 0.000 1.115 43 L HN 0.132 nan 8.230 nan 0.000 0.481 44 V N 1.625 121.567 119.914 0.047 0.000 2.530 44 V HA 0.193 4.313 4.120 0.000 0.000 0.282 44 V C -1.785 174.373 176.094 0.107 0.000 1.048 44 V CA -1.217 61.136 62.300 0.089 0.000 0.997 44 V CB 0.912 32.834 31.823 0.165 0.000 0.987 44 V HN 0.082 nan 8.190 nan 0.000 0.477 45 P HA 0.391 nan 4.420 nan 0.000 0.276 45 P C -2.712 174.644 177.300 0.093 0.000 1.261 45 P CA -1.623 61.523 63.100 0.077 0.000 0.800 45 P CB -0.155 31.579 31.700 0.057 0.000 1.066 46 P HA 0.176 nan 4.420 nan 0.000 0.272 46 P C -0.350 176.998 177.300 0.081 0.000 1.230 46 P CA 0.192 63.337 63.100 0.075 0.000 0.788 46 P CB -0.006 31.726 31.700 0.053 0.000 0.949 47 A N 0.998 123.878 122.820 0.100 0.000 2.745 47 A HA -0.173 4.148 4.320 0.000 0.000 0.296 47 A C 1.625 179.266 177.584 0.094 0.000 1.500 47 A CA 1.041 53.149 52.037 0.119 0.000 0.766 47 A CB -2.149 16.908 19.000 0.095 0.000 1.030 47 A HN 0.610 nan 8.150 nan 0.000 0.489 48 A N -0.921 121.961 122.820 0.104 0.000 1.873 48 A HA 0.128 4.448 4.320 0.000 0.000 0.215 48 A C 1.947 179.565 177.584 0.056 0.000 1.186 48 A CA 1.808 53.896 52.037 0.086 0.000 0.616 48 A CB -0.352 18.720 19.000 0.120 0.000 0.823 48 A HN 1.589 nan 8.150 nan 0.000 0.442 49 L N 0.076 121.330 121.223 0.053 0.000 2.046 49 L HA -0.171 4.169 4.340 0.000 0.000 0.208 49 L C 2.559 179.390 176.870 -0.065 0.000 1.077 49 L CA 1.835 56.660 54.840 -0.025 0.000 0.747 49 L CB -0.337 41.669 42.059 -0.089 0.000 0.896 49 L HN 0.315 nan 8.230 nan 0.000 0.432 50 I N -0.674 119.873 120.570 -0.038 0.000 2.076 50 I HA -0.281 3.889 4.170 0.000 0.000 0.237 50 I C 2.867 178.975 176.117 -0.016 0.000 1.059 50 I CA 1.544 62.822 61.300 -0.038 0.000 1.317 50 I CB -1.831 36.192 38.000 0.037 0.000 1.037 50 I HN 0.718 nan 8.210 nan 0.000 0.398 51 S N 0.148 115.855 115.700 0.011 0.000 2.402 51 S HA -0.138 4.332 4.470 0.000 0.000 0.229 51 S C 2.094 176.696 174.600 0.002 0.000 1.021 51 S CA 1.369 59.575 58.200 0.011 0.000 0.974 51 S CB -0.944 62.269 63.200 0.022 0.000 0.800 51 S HN 0.426 nan 8.310 nan 0.000 0.484 52 I N 1.174 121.743 120.570 -0.003 0.000 2.252 52 I HA -0.013 4.157 4.170 0.000 0.000 0.245 52 I C 2.503 178.605 176.117 -0.024 0.000 1.102 52 I CA 0.736 62.028 61.300 -0.013 0.000 1.385 52 I CB -1.460 36.533 38.000 -0.011 0.000 1.064 52 I HN 0.353 nan 8.210 nan 0.000 0.414 53 L N 0.077 121.279 121.223 -0.036 0.000 1.994 53 L HA -0.218 4.122 4.340 0.000 0.000 0.208 53 L C 2.631 179.488 176.870 -0.022 0.000 1.071 53 L CA 2.153 56.968 54.840 -0.042 0.000 0.745 53 L CB -1.097 40.918 42.059 -0.074 0.000 0.892 53 L HN 0.359 nan 8.230 nan 0.000 0.431 54 Q N -0.266 119.525 119.800 -0.015 0.000 2.096 54 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 54 Q C 2.145 178.155 176.000 0.016 0.000 0.982 54 Q CA 1.810 57.613 55.803 0.001 0.000 0.850 54 Q CB -0.068 28.672 28.738 0.004 0.000 0.901 54 Q HN 0.349 nan 8.270 nan 0.000 0.422 55 K N -0.744 119.665 120.400 0.014 0.000 1.991 55 K HA -0.132 4.189 4.320 0.000 0.000 0.212 55 K C 2.089 178.715 176.600 0.043 0.000 1.049 55 K CA 1.297 57.601 56.287 0.027 0.000 0.932 55 K CB -0.785 31.720 32.500 0.009 0.000 0.717 55 K HN 0.433 nan 8.250 nan 0.000 0.441 56 G N 1.720 110.523 108.800 0.006 0.000 2.513 56 G HA2 -0.282 3.678 3.960 0.000 0.000 0.219 56 G HA3 -0.282 3.678 3.960 0.000 0.000 0.219 56 G C 1.481 176.426 174.900 0.077 0.000 1.160 56 G CA 0.849 45.953 45.100 0.007 0.000 0.767 56 G HN 0.139 nan 8.290 nan 0.000 0.571 57 L N 0.101 121.352 121.223 0.046 0.000 2.131 57 L HA -0.017 4.323 4.340 0.000 0.000 0.210 57 L C 2.979 179.886 176.870 0.062 0.000 1.092 57 L CA 1.702 56.570 54.840 0.045 0.000 0.759 57 L CB -0.242 41.827 42.059 0.018 0.000 0.903 57 L HN 0.301 nan 8.230 nan 0.000 0.435 58 Q N -2.575 117.268 119.800 0.072 0.000 2.297 58 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 58 Q C 1.775 177.830 176.000 0.092 0.000 0.962 58 Q CA 1.166 57.008 55.803 0.066 0.000 0.879 58 Q CB -0.101 28.671 28.738 0.057 0.000 0.947 58 Q HN 0.575 nan 8.270 nan 0.000 0.462 59 Y N 0.049 120.346 120.300 -0.005 0.000 2.439 59 Y HA -0.152 4.398 4.550 0.000 0.000 0.292 59 Y C 1.708 177.606 175.900 -0.004 0.000 1.130 59 Y CA 0.658 58.755 58.100 -0.004 0.000 1.254 59 Y CB 0.381 38.839 38.460 -0.004 0.000 1.000 59 Y HN -0.113 nan 8.280 nan 0.000 0.554 60 V N -0.093 119.902 119.914 0.135 0.000 2.346 60 V HA -0.227 3.893 4.120 0.000 0.000 0.244 60 V C 1.878 177.966 176.094 -0.010 0.000 1.037 60 V CA 2.039 64.375 62.300 0.060 0.000 1.029 60 V CB -0.724 31.137 31.823 0.064 0.000 0.663 60 V HN 0.314 nan 8.190 nan 0.000 0.454 61 E N 1.269 121.466 120.200 -0.004 0.000 2.160 61 E HA -0.185 4.165 4.350 0.000 0.000 0.195 61 E C 2.263 178.831 176.600 -0.052 0.000 0.991 61 E CA 1.391 57.778 56.400 -0.021 0.000 0.810 61 E CB -0.367 29.328 29.700 -0.008 0.000 0.742 61 E HN 0.625 nan 8.360 nan 0.000 0.466 62 A N 1.617 124.383 122.820 -0.090 0.000 1.854 62 A HA -0.194 4.126 4.320 0.000 0.000 0.214 62 A C 1.999 179.487 177.584 -0.160 0.000 1.192 62 A CA 1.190 53.147 52.037 -0.133 0.000 0.611 62 A CB -0.369 18.518 19.000 -0.187 0.000 0.832 62 A HN 0.110 nan 8.150 nan 0.000 0.442 63 E N -0.463 119.601 120.200 -0.227 0.000 2.160 63 E HA -0.160 4.190 4.350 0.000 0.000 0.195 63 E C 2.030 178.574 176.600 -0.093 0.000 0.991 63 E CA 1.384 57.677 56.400 -0.177 0.000 0.810 63 E CB -0.353 29.236 29.700 -0.184 0.000 0.742 63 E HN 0.472 nan 8.360 nan 0.000 0.466 64 I N 0.754 121.282 120.570 -0.071 0.000 2.099 64 I HA -0.206 3.964 4.170 0.000 0.000 0.239 64 I C 2.269 178.362 176.117 -0.039 0.000 1.066 64 I CA 1.731 63.006 61.300 -0.042 0.000 1.324 64 I CB -0.772 37.211 38.000 -0.029 0.000 1.037 64 I HN 0.273 nan 8.210 nan 0.000 0.401 65 S N 0.001 115.675 115.700 -0.042 0.000 2.573 65 S HA 0.094 4.564 4.470 0.000 0.000 0.244 65 S C 1.437 176.014 174.600 -0.038 0.000 0.984 65 S CA 0.235 58.415 58.200 -0.034 0.000 1.001 65 S CB -0.525 62.659 63.200 -0.026 0.000 0.788 65 S HN 0.639 nan 8.310 nan 0.000 0.456 66 I N -2.562 117.980 120.570 -0.047 0.000 2.852 66 I HA 0.329 4.499 4.170 0.000 0.000 0.264 66 I C 0.713 176.811 176.117 -0.032 0.000 1.179 66 I CA -0.216 61.058 61.300 -0.043 0.000 1.480 66 I CB -1.914 36.053 38.000 -0.055 0.000 1.111 66 I HN 0.301 nan 8.210 nan 0.000 0.441 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 -0.023 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