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_F 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 0.000 174.593 174.600 -0.011 0.000 1.055 2 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 2 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 3 I N 4.168 124.735 120.570 -0.005 0.000 2.540 3 I HA 0.647 4.817 4.170 -0.000 0.000 0.280 3 I C 0.168 176.293 176.117 0.013 0.000 1.083 3 I CA 0.348 61.649 61.300 0.002 0.000 1.080 3 I CB 0.620 38.619 38.000 -0.001 0.000 1.205 3 I HN 0.792 nan 8.210 nan 0.000 0.459 4 T N 2.601 117.166 114.554 0.018 0.000 2.849 4 T HA 0.307 4.657 4.350 -0.000 0.000 0.284 4 T C 1.471 176.195 174.700 0.040 0.000 1.004 4 T CA 0.592 62.707 62.100 0.024 0.000 1.021 4 T CB 1.394 70.274 68.868 0.021 0.000 1.013 4 T HN 0.737 nan 8.240 nan 0.000 0.527 5 S N 0.815 116.540 115.700 0.041 0.000 2.422 5 S HA -0.258 4.212 4.470 -0.000 0.000 0.248 5 S C 1.677 176.324 174.600 0.078 0.000 1.069 5 S CA 2.193 60.425 58.200 0.053 0.000 1.214 5 S CB -1.028 62.197 63.200 0.042 0.000 1.122 5 S HN 0.856 nan 8.310 nan 0.000 0.432 6 D N 0.365 120.809 120.400 0.073 0.000 2.221 6 D HA -0.118 4.522 4.640 -0.000 0.000 0.204 6 D C 1.950 178.333 176.300 0.139 0.000 0.982 6 D CA 1.070 55.131 54.000 0.101 0.000 0.857 6 D CB -0.221 40.625 40.800 0.078 0.000 0.934 6 D HN 0.624 nan 8.370 nan 0.000 0.475 7 E N 0.482 120.742 120.200 0.100 0.000 2.006 7 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 7 E C 2.277 178.968 176.600 0.151 0.000 0.993 7 E CA 0.513 56.973 56.400 0.101 0.000 0.808 7 E CB -0.179 29.550 29.700 0.048 0.000 0.764 7 E HN -0.003 nan 8.360 nan 0.000 0.449 8 V N 1.985 121.970 119.914 0.118 0.000 2.453 8 V HA -0.301 3.819 4.120 -0.000 0.000 0.252 8 V C 1.581 177.779 176.094 0.173 0.000 1.068 8 V CA 2.090 64.460 62.300 0.117 0.000 1.070 8 V CB -0.431 31.438 31.823 0.076 0.000 0.664 8 V HN 0.244 nan 8.190 nan 0.000 0.461 9 N N -0.024 118.819 118.700 0.239 0.000 2.028 9 N HA -0.159 4.581 4.740 -0.000 0.000 0.194 9 N C 1.638 177.401 175.510 0.422 0.000 1.050 9 N CA 2.192 55.469 53.050 0.377 0.000 0.848 9 N CB -0.766 37.943 38.487 0.371 0.000 1.038 9 N HN 0.629 nan 8.380 nan 0.000 0.423 10 F N 0.959 121.070 119.950 0.269 0.000 2.087 10 F HA -0.233 4.294 4.527 -0.000 0.000 0.299 10 F C 2.049 177.983 175.800 0.224 0.000 1.100 10 F CA 0.876 59.051 58.000 0.292 0.000 1.226 10 F CB -0.185 38.935 39.000 0.199 0.000 0.983 10 F HN 0.013 nan 8.300 nan 0.000 0.479 11 L N 0.037 121.524 121.223 0.440 0.000 2.013 11 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 11 L C 2.344 179.316 176.870 0.169 0.000 1.073 11 L CA 1.675 56.680 54.840 0.274 0.000 0.753 11 L CB -1.177 40.981 42.059 0.165 0.000 0.890 11 L HN 0.072 nan 8.230 nan 0.000 0.432 12 V N -1.733 118.239 119.914 0.096 0.000 2.453 12 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 12 V C 2.214 178.285 176.094 -0.038 0.000 1.048 12 V CA 1.462 63.745 62.300 -0.028 0.000 1.049 12 V CB -1.034 30.672 31.823 -0.196 0.000 0.672 12 V HN 0.492 nan 8.190 nan 0.000 0.457 13 Y N 1.658 121.849 120.300 -0.182 0.000 2.114 13 Y HA -0.242 4.308 4.550 -0.000 0.000 0.282 13 Y C 2.720 178.559 175.900 -0.101 0.000 1.165 13 Y CA 1.642 59.645 58.100 -0.160 0.000 1.148 13 Y CB -0.487 37.933 38.460 -0.067 0.000 0.972 13 Y HN 0.027 nan 8.280 nan 0.000 0.504 14 R N -0.311 120.035 120.500 -0.257 0.000 2.132 14 R HA -0.293 4.046 4.340 -0.000 0.000 0.233 14 R C 2.231 178.448 176.300 -0.140 0.000 1.125 14 R CA 2.187 58.136 56.100 -0.251 0.000 0.914 14 R CB -1.920 28.382 30.300 0.003 0.000 0.845 14 R HN 0.591 nan 8.270 nan 0.000 0.431 15 Y N 1.663 121.897 120.300 -0.111 0.000 2.133 15 Y HA -0.314 4.235 4.550 -0.000 0.000 0.279 15 Y C 2.298 178.153 175.900 -0.074 0.000 1.209 15 Y CA 2.052 60.106 58.100 -0.077 0.000 1.152 15 Y CB -0.506 37.933 38.460 -0.035 0.000 0.961 15 Y HN 0.064 nan 8.280 nan 0.000 0.512 16 L N -0.292 120.963 121.223 0.053 0.000 1.994 16 L HA -0.298 4.042 4.340 -0.000 0.000 0.208 16 L C 2.606 179.421 176.870 -0.092 0.000 1.071 16 L CA 1.916 56.806 54.840 0.084 0.000 0.745 16 L CB -0.763 41.383 42.059 0.145 0.000 0.892 16 L HN 0.298 nan 8.230 nan 0.000 0.431 17 Q N 0.032 119.717 119.800 -0.192 0.000 1.948 17 Q HA -0.267 4.073 4.340 -0.000 0.000 0.205 17 Q C 2.150 177.997 176.000 -0.255 0.000 0.992 17 Q CA 2.020 57.694 55.803 -0.214 0.000 0.849 17 Q CB -0.259 28.306 28.738 -0.288 0.000 0.918 17 Q HN 0.432 nan 8.270 nan 0.000 0.421 18 E N 0.229 120.265 120.200 -0.274 0.000 2.208 18 E HA -0.213 4.137 4.350 -0.000 0.000 0.202 18 E C 2.036 178.409 176.600 -0.379 0.000 1.014 18 E CA 1.444 57.679 56.400 -0.274 0.000 0.819 18 E CB -0.066 29.493 29.700 -0.235 0.000 0.735 18 E HN 0.154 nan 8.360 nan 0.000 0.469 19 S N -1.351 114.007 115.700 -0.569 0.000 2.453 19 S HA 0.018 4.488 4.470 -0.000 0.000 0.231 19 S C 1.534 175.691 174.600 -0.738 0.000 1.005 19 S CA 0.736 58.447 58.200 -0.814 0.000 0.949 19 S CB 0.316 62.721 63.200 -1.325 0.000 0.774 19 S HN 0.577 nan 8.310 nan 0.000 0.510 20 G N 0.788 109.294 108.800 -0.489 0.000 2.175 20 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.244 20 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.244 20 G C 0.040 174.830 174.900 -0.182 0.000 0.982 20 G CA -0.335 44.580 45.100 -0.308 0.000 0.641 20 G HN 0.420 nan 8.290 nan 0.000 0.527 21 F N 2.588 122.473 119.950 -0.109 0.000 2.626 21 F HA 0.400 4.927 4.527 -0.000 0.000 0.368 21 F C 1.847 177.614 175.800 -0.055 0.000 1.227 21 F CA 0.026 57.992 58.000 -0.057 0.000 1.302 21 F CB -0.308 38.678 39.000 -0.023 0.000 1.733 21 F HN 0.157 nan 8.300 nan 0.000 0.672 22 S N 0.947 116.660 115.700 0.022 0.000 2.369 22 S HA -0.254 4.216 4.470 -0.000 0.000 0.225 22 S C 2.280 176.863 174.600 -0.029 0.000 1.043 22 S CA 1.785 59.917 58.200 -0.113 0.000 1.074 22 S CB -0.177 62.825 63.200 -0.329 0.000 0.962 22 S HN 0.589 nan 8.310 nan 0.000 0.433 23 H N 0.751 119.912 119.070 0.152 0.000 2.276 23 H HA 0.034 4.589 4.556 -0.000 0.000 0.301 23 H C 2.731 178.203 175.328 0.240 0.000 1.073 23 H CA 1.623 57.780 56.048 0.181 0.000 1.311 23 H CB -1.182 28.656 29.762 0.127 0.000 1.379 23 H HN 0.399 nan 8.280 nan 0.000 0.494 24 S N 1.131 117.019 115.700 0.313 0.000 2.389 24 S HA -0.253 4.217 4.470 -0.000 0.000 0.231 24 S C 2.481 177.252 174.600 0.286 0.000 1.052 24 S CA 1.253 59.594 58.200 0.236 0.000 1.053 24 S CB -0.560 62.723 63.200 0.139 0.000 0.886 24 S HN 0.591 nan 8.310 nan 0.000 0.456 25 A N 1.781 124.784 122.820 0.306 0.000 1.852 25 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 25 A C 1.856 179.717 177.584 0.462 0.000 1.215 25 A CA 2.045 54.326 52.037 0.408 0.000 0.641 25 A CB -1.302 17.869 19.000 0.285 0.000 0.838 25 A HN 0.465 nan 8.150 nan 0.000 0.450 26 F N 1.248 121.343 119.950 0.242 0.000 2.045 26 F HA -0.266 4.261 4.527 -0.000 0.000 0.297 26 F C 2.529 178.392 175.800 0.105 0.000 1.114 26 F CA 2.693 60.791 58.000 0.164 0.000 1.207 26 F CB -1.083 37.998 39.000 0.136 0.000 0.964 26 F HN 0.261 nan 8.300 nan 0.000 0.486 27 T N 0.804 115.350 114.554 -0.014 0.000 2.580 27 T HA -0.310 4.040 4.350 -0.000 0.000 0.265 27 T C 1.733 176.340 174.700 -0.155 0.000 1.063 27 T CA 1.944 63.955 62.100 -0.148 0.000 1.170 27 T CB -1.098 67.809 68.868 0.065 0.000 0.863 27 T HN 0.401 nan 8.240 nan 0.000 0.418 28 F N 1.834 121.709 119.950 -0.125 0.000 2.192 28 F HA -0.063 4.464 4.527 0.000 0.000 0.301 28 F C 2.288 177.903 175.800 -0.309 0.000 1.079 28 F CA 1.219 59.128 58.000 -0.153 0.000 1.303 28 F CB -0.673 38.309 39.000 -0.029 0.000 1.024 28 F HN 0.196 nan 8.300 nan 0.000 0.494 29 G N 0.010 108.635 108.800 -0.291 0.000 2.442 29 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.219 29 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.219 29 G C 1.682 176.265 174.900 -0.528 0.000 1.141 29 G CA 1.496 46.236 45.100 -0.601 0.000 0.763 29 G HN 0.327 nan 8.290 nan 0.000 0.554 30 I N 0.099 120.366 120.570 -0.505 0.000 2.339 30 I HA 0.070 4.240 4.170 -0.000 0.000 0.245 30 I C 2.462 178.248 176.117 -0.550 0.000 1.096 30 I CA 1.219 62.253 61.300 -0.443 0.000 1.408 30 I CB -1.073 36.672 38.000 -0.426 0.000 1.092 30 I HN 0.431 nan 8.210 nan 0.000 0.423 31 E N 1.251 121.106 120.200 -0.575 0.000 2.150 31 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 31 E C 2.035 178.139 176.600 -0.826 0.000 0.985 31 E CA 1.499 57.525 56.400 -0.623 0.000 0.814 31 E CB -0.072 29.376 29.700 -0.421 0.000 0.752 31 E HN 0.728 nan 8.360 nan 0.000 0.466 32 S N -0.573 114.562 115.700 -0.942 0.000 2.671 32 S HA -0.022 4.448 4.470 -0.000 0.000 0.220 32 S C 0.056 174.388 174.600 -0.446 0.000 0.951 32 S CA -0.192 57.528 58.200 -0.800 0.000 0.932 32 S CB -0.121 62.372 63.200 -1.178 0.000 0.777 32 S HN 0.308 nan 8.310 nan 0.000 0.508 33 H N -0.214 118.667 119.070 -0.314 0.000 2.594 33 H HA -0.147 4.409 4.556 0.000 0.000 0.316 33 H C 1.450 176.672 175.328 -0.176 0.000 1.107 33 H CA 0.694 56.617 56.048 -0.207 0.000 1.133 33 H CB -2.519 27.159 29.762 -0.141 0.000 1.459 33 H HN 0.463 nan 8.280 nan 0.000 0.411 34 I N 0.610 121.067 120.570 -0.189 0.000 2.145 34 I HA -0.298 3.872 4.170 -0.000 0.000 0.244 34 I C 2.112 178.216 176.117 -0.021 0.000 1.075 34 I CA 2.167 63.370 61.300 -0.161 0.000 1.332 34 I CB -0.643 37.095 38.000 -0.436 0.000 1.033 34 I HN 0.672 nan 8.210 nan 0.000 0.410 35 S N -1.131 114.552 115.700 -0.028 0.000 2.595 35 S HA -0.131 4.339 4.470 -0.000 0.000 0.235 35 S C 1.388 176.013 174.600 0.041 0.000 0.974 35 S CA 0.685 58.902 58.200 0.028 0.000 0.942 35 S CB -0.318 62.892 63.200 0.017 0.000 0.766 35 S HN 0.779 nan 8.310 nan 0.000 0.536 36 Q N 0.552 120.376 119.800 0.039 0.000 2.139 36 Q HA 0.354 4.694 4.340 -0.000 0.000 0.219 36 Q C -0.160 175.867 176.000 0.045 0.000 0.805 36 Q CA -0.061 55.761 55.803 0.031 0.000 1.024 36 Q CB 1.068 29.807 28.738 0.002 0.000 1.163 36 Q HN 0.319 nan 8.270 nan 0.000 0.485 37 S N 0.150 115.897 115.700 0.079 0.000 2.457 37 S HA 0.258 4.728 4.470 -0.000 0.000 0.289 37 S C 0.022 174.668 174.600 0.077 0.000 1.163 37 S CA -0.567 57.688 58.200 0.092 0.000 1.078 37 S CB 0.508 63.798 63.200 0.150 0.000 0.987 37 S HN 0.235 nan 8.310 nan 0.000 0.482 38 N N 3.540 122.263 118.700 0.039 0.000 3.105 38 N HA 0.129 4.869 4.740 -0.000 0.000 0.309 38 N C -0.854 174.644 175.510 -0.020 0.000 1.291 38 N CA 0.107 53.165 53.050 0.013 0.000 1.153 38 N CB -0.476 38.014 38.487 0.006 0.000 1.447 38 N HN 0.353 nan 8.380 nan 0.000 0.555 39 I N 0.200 120.745 120.570 -0.041 0.000 2.404 39 I HA 0.257 4.427 4.170 -0.000 0.000 0.293 39 I C 0.452 176.486 176.117 -0.139 0.000 0.992 39 I CA -1.526 59.674 61.300 -0.167 0.000 1.149 39 I CB 1.214 38.953 38.000 -0.435 0.000 1.315 39 I HN 0.259 nan 8.210 nan 0.000 0.446 40 N N 3.495 122.119 118.700 -0.127 0.000 2.406 40 N HA 0.107 4.847 4.740 -0.000 0.000 0.269 40 N C 1.288 176.715 175.510 -0.138 0.000 1.210 40 N CA 0.610 53.612 53.050 -0.080 0.000 0.966 40 N CB 1.423 39.879 38.487 -0.052 0.000 1.293 40 N HN 0.934 nan 8.380 nan 0.000 0.491 41 G N 1.855 110.614 108.800 -0.067 0.000 2.453 41 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.215 41 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.215 41 G C 1.205 176.158 174.900 0.088 0.000 1.201 41 G CA 1.358 46.458 45.100 -0.000 0.000 0.784 41 G HN 0.636 nan 8.290 nan 0.000 0.545 42 T N -0.697 113.920 114.554 0.103 0.000 3.320 42 T HA 0.228 4.578 4.350 -0.000 0.000 0.258 42 T C 1.210 175.924 174.700 0.024 0.000 1.176 42 T CA 0.281 62.423 62.100 0.071 0.000 1.037 42 T CB -0.243 68.662 68.868 0.062 0.000 0.958 42 T HN 0.139 nan 8.240 nan 0.000 0.545 43 L N 0.937 122.151 121.223 -0.014 0.000 3.141 43 L HA 0.554 4.894 4.340 -0.000 0.000 0.263 43 L C -0.417 176.418 176.870 -0.058 0.000 1.312 43 L CA -0.519 54.301 54.840 -0.032 0.000 1.012 43 L CB 1.006 43.044 42.059 -0.035 0.000 1.408 43 L HN 0.126 nan 8.230 nan 0.000 0.559 44 V N 0.579 120.471 119.914 -0.038 0.000 2.686 44 V HA 0.529 4.649 4.120 -0.000 0.000 0.306 44 V C -2.181 173.930 176.094 0.029 0.000 1.065 44 V CA -1.539 60.749 62.300 -0.020 0.000 0.894 44 V CB 3.036 34.830 31.823 -0.049 0.000 1.004 44 V HN 0.098 nan 8.190 nan 0.000 0.424 45 P HA 0.330 nan 4.420 nan 0.000 0.272 45 P C -2.674 174.647 177.300 0.034 0.000 1.223 45 P CA -1.019 62.096 63.100 0.024 0.000 0.784 45 P CB -0.178 31.532 31.700 0.016 0.000 0.923 46 P HA -0.022 nan 4.420 nan 0.000 0.266 46 P C -0.073 177.238 177.300 0.019 0.000 1.186 46 P CA 0.718 63.825 63.100 0.011 0.000 0.767 46 P CB -0.074 31.624 31.700 -0.004 0.000 0.820 47 A N 2.152 124.981 122.820 0.015 0.000 2.462 47 A HA -0.194 4.125 4.320 -0.000 0.000 0.294 47 A C 1.713 179.336 177.584 0.064 0.000 1.461 47 A CA 1.025 53.086 52.037 0.040 0.000 0.765 47 A CB -1.838 17.173 19.000 0.019 0.000 1.071 47 A HN 0.633 nan 8.150 nan 0.000 0.401 48 A N -0.786 122.078 122.820 0.073 0.000 1.969 48 A HA 0.130 4.450 4.320 -0.000 0.000 0.218 48 A C 1.913 179.539 177.584 0.068 0.000 1.169 48 A CA 1.749 53.825 52.037 0.066 0.000 0.635 48 A CB -0.230 18.814 19.000 0.074 0.000 0.810 48 A HN 1.471 nan 8.150 nan 0.000 0.445 49 L N 0.176 121.456 121.223 0.096 0.000 2.005 49 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 49 L C 2.527 179.421 176.870 0.039 0.000 1.072 49 L CA 1.975 56.850 54.840 0.058 0.000 0.744 49 L CB -0.376 41.712 42.059 0.047 0.000 0.895 49 L HN 0.308 nan 8.230 nan 0.000 0.433 50 I N -0.718 119.915 120.570 0.105 0.000 2.399 50 I HA -0.231 3.939 4.170 -0.000 0.000 0.254 50 I C 2.585 178.731 176.117 0.048 0.000 1.146 50 I CA 1.305 62.659 61.300 0.090 0.000 1.412 50 I CB -2.248 35.842 38.000 0.150 0.000 1.076 50 I HN 0.625 nan 8.210 nan 0.000 0.432 51 S N 0.449 116.176 115.700 0.045 0.000 2.371 51 S HA -0.066 4.404 4.470 -0.000 0.000 0.219 51 S C 2.110 176.722 174.600 0.020 0.000 1.040 51 S CA 0.990 59.209 58.200 0.031 0.000 0.958 51 S CB -0.897 62.321 63.200 0.029 0.000 0.860 51 S HN 0.450 nan 8.310 nan 0.000 0.487 52 I N 1.897 122.477 120.570 0.017 0.000 2.399 52 I HA -0.098 4.072 4.170 -0.000 0.000 0.254 52 I C 2.389 178.507 176.117 0.003 0.000 1.146 52 I CA 0.729 62.033 61.300 0.006 0.000 1.412 52 I CB -1.659 36.343 38.000 0.003 0.000 1.076 52 I HN 0.265 nan 8.210 nan 0.000 0.432 53 L N -0.377 120.848 121.223 0.003 0.000 1.988 53 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 53 L C 2.640 179.519 176.870 0.014 0.000 1.071 53 L CA 2.049 56.889 54.840 0.001 0.000 0.744 53 L CB -1.080 40.971 42.059 -0.013 0.000 0.893 53 L HN 0.234 nan 8.230 nan 0.000 0.433 54 Q N -0.187 119.624 119.800 0.018 0.000 2.182 54 Q HA -0.299 4.041 4.340 -0.000 0.000 0.213 54 Q C 2.161 178.182 176.000 0.034 0.000 1.000 54 Q CA 2.155 57.973 55.803 0.025 0.000 0.889 54 Q CB -0.059 28.694 28.738 0.024 0.000 0.932 54 Q HN 0.340 nan 8.270 nan 0.000 0.415 55 K N -1.496 118.924 120.400 0.033 0.000 2.062 55 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 55 K C 2.061 178.703 176.600 0.069 0.000 1.051 55 K CA 0.882 57.197 56.287 0.047 0.000 0.941 55 K CB -0.460 32.057 32.500 0.027 0.000 0.719 55 K HN 0.404 nan 8.250 nan 0.000 0.440 56 G N 1.821 110.646 108.800 0.042 0.000 2.513 56 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.219 56 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.219 56 G C 1.379 176.342 174.900 0.104 0.000 1.160 56 G CA 0.949 46.082 45.100 0.055 0.000 0.767 56 G HN 0.049 nan 8.290 nan 0.000 0.571 57 L N 0.101 121.366 121.223 0.070 0.000 2.027 57 L HA 0.003 4.343 4.340 -0.000 0.000 0.206 57 L C 2.948 179.858 176.870 0.068 0.000 1.074 57 L CA 1.668 56.544 54.840 0.060 0.000 0.745 57 L CB -1.033 41.048 42.059 0.037 0.000 0.898 57 L HN 0.286 nan 8.230 nan 0.000 0.433 58 Q N -2.106 117.737 119.800 0.073 0.000 2.234 58 Q HA -0.271 4.069 4.340 -0.000 0.000 0.206 58 Q C 2.066 178.120 176.000 0.089 0.000 0.980 58 Q CA 1.666 57.509 55.803 0.067 0.000 0.869 58 Q CB -0.147 28.631 28.738 0.066 0.000 0.912 58 Q HN 0.546 nan 8.270 nan 0.000 0.436 59 Y N -0.694 119.608 120.300 0.002 0.000 2.365 59 Y HA -0.111 4.439 4.550 0.000 0.000 0.293 59 Y C 1.747 177.648 175.900 0.001 0.000 1.119 59 Y CA 0.734 58.835 58.100 0.002 0.000 1.203 59 Y CB 0.266 38.727 38.460 0.002 0.000 1.026 59 Y HN -0.116 nan 8.280 nan 0.000 0.549 60 V N 0.255 120.210 119.914 0.068 0.000 2.358 60 V HA -0.249 3.870 4.120 -0.000 0.000 0.246 60 V C 1.972 178.028 176.094 -0.062 0.000 1.047 60 V CA 2.131 64.425 62.300 -0.009 0.000 1.035 60 V CB -0.667 31.182 31.823 0.045 0.000 0.658 60 V HN 0.338 nan 8.190 nan 0.000 0.452 61 E N 0.857 121.037 120.200 -0.034 0.000 2.118 61 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 61 E C 2.236 178.793 176.600 -0.072 0.000 0.992 61 E CA 1.370 57.748 56.400 -0.038 0.000 0.804 61 E CB -0.348 29.344 29.700 -0.013 0.000 0.741 61 E HN 0.615 nan 8.360 nan 0.000 0.458 62 A N 0.864 123.611 122.820 -0.121 0.000 2.119 62 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 62 A C 1.687 179.158 177.584 -0.189 0.000 1.153 62 A CA 1.073 53.016 52.037 -0.156 0.000 0.692 62 A CB -0.148 18.731 19.000 -0.202 0.000 0.799 62 A HN 0.163 nan 8.150 nan 0.000 0.458 63 E N -0.871 119.202 120.200 -0.210 0.000 2.216 63 E HA -0.016 4.334 4.350 -0.000 0.000 0.192 63 E C 1.829 178.372 176.600 -0.095 0.000 0.973 63 E CA 0.770 57.068 56.400 -0.170 0.000 0.851 63 E CB -0.100 29.489 29.700 -0.184 0.000 0.804 63 E HN 0.433 nan 8.360 nan 0.000 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