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_H 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 0.000 174.596 174.600 -0.006 0.000 1.055 2 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 2 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 3 I N 5.654 126.223 120.570 -0.003 0.000 2.503 3 I HA 0.750 4.920 4.170 0.000 0.000 0.282 3 I C 0.239 176.363 176.117 0.011 0.000 1.059 3 I CA 0.429 61.730 61.300 0.002 0.000 1.081 3 I CB 0.567 38.566 38.000 -0.002 0.000 1.210 3 I HN 1.038 nan 8.210 nan 0.000 0.450 4 T N 2.922 117.484 114.554 0.014 0.000 2.868 4 T HA 0.259 4.609 4.350 0.000 0.000 0.292 4 T C 1.382 176.104 174.700 0.037 0.000 1.028 4 T CA 0.667 62.779 62.100 0.020 0.000 1.059 4 T CB 1.393 70.269 68.868 0.013 0.000 0.991 4 T HN 0.863 nan 8.240 nan 0.000 0.531 5 S N 1.089 116.812 115.700 0.039 0.000 2.351 5 S HA -0.175 4.295 4.470 0.000 0.000 0.220 5 S C 1.529 176.178 174.600 0.082 0.000 1.035 5 S CA 2.045 60.279 58.200 0.056 0.000 1.031 5 S CB -1.102 62.124 63.200 0.044 0.000 0.928 5 S HN 0.871 nan 8.310 nan 0.000 0.433 6 D N 1.021 121.462 120.400 0.067 0.000 2.191 6 D HA -0.179 4.461 4.640 0.000 0.000 0.190 6 D C 1.967 178.349 176.300 0.135 0.000 1.007 6 D CA 1.890 55.940 54.000 0.083 0.000 0.865 6 D CB -0.494 40.331 40.800 0.041 0.000 0.929 6 D HN 0.651 nan 8.370 nan 0.000 0.447 7 E N -0.259 120.001 120.200 0.101 0.000 2.107 7 E HA -0.090 4.260 4.350 0.000 0.000 0.191 7 E C 2.189 178.899 176.600 0.183 0.000 0.982 7 E CA 0.553 57.024 56.400 0.119 0.000 0.809 7 E CB 0.016 29.748 29.700 0.053 0.000 0.756 7 E HN 0.171 nan 8.360 nan 0.000 0.459 8 V N 1.503 121.503 119.914 0.143 0.000 2.379 8 V HA -0.199 3.921 4.120 0.000 0.000 0.245 8 V C 1.622 177.831 176.094 0.191 0.000 1.044 8 V CA 1.685 64.066 62.300 0.135 0.000 1.036 8 V CB -0.293 31.580 31.823 0.083 0.000 0.664 8 V HN 0.173 nan 8.190 nan 0.000 0.453 9 N N 0.296 119.146 118.700 0.250 0.000 2.037 9 N HA -0.250 4.490 4.740 0.000 0.000 0.196 9 N C 1.676 177.445 175.510 0.432 0.000 1.034 9 N CA 2.383 55.683 53.050 0.417 0.000 0.861 9 N CB -0.835 37.868 38.487 0.359 0.000 1.039 9 N HN 0.656 nan 8.380 nan 0.000 0.427 10 F N 1.703 121.798 119.950 0.241 0.000 2.065 10 F HA -0.169 4.359 4.527 0.000 0.000 0.298 10 F C 2.203 178.138 175.800 0.226 0.000 1.112 10 F CA 1.189 59.344 58.000 0.259 0.000 1.212 10 F CB -0.407 38.693 39.000 0.167 0.000 0.975 10 F HN -0.007 nan 8.300 nan 0.000 0.476 11 L N -0.335 121.063 121.223 0.291 0.000 2.089 11 L HA -0.269 4.071 4.340 0.000 0.000 0.213 11 L C 2.457 179.325 176.870 -0.003 0.000 1.079 11 L CA 1.640 56.556 54.840 0.127 0.000 0.758 11 L CB -1.323 40.811 42.059 0.125 0.000 0.891 11 L HN 0.171 nan 8.230 nan 0.000 0.433 12 V N -1.566 118.334 119.914 -0.024 0.000 2.379 12 V HA -0.277 3.843 4.120 0.000 0.000 0.243 12 V C 2.189 178.132 176.094 -0.251 0.000 1.035 12 V CA 1.160 63.376 62.300 -0.141 0.000 1.035 12 V CB -0.480 31.192 31.823 -0.252 0.000 0.673 12 V HN 0.402 nan 8.190 nan 0.000 0.457 13 Y N 1.458 121.546 120.300 -0.353 0.000 2.069 13 Y HA -0.312 4.238 4.550 0.000 0.000 0.278 13 Y C 2.713 178.461 175.900 -0.254 0.000 1.175 13 Y CA 2.068 60.028 58.100 -0.233 0.000 1.134 13 Y CB -0.360 38.122 38.460 0.037 0.000 0.965 13 Y HN 0.056 nan 8.280 nan 0.000 0.498 14 R N -0.606 119.585 120.500 -0.516 0.000 2.088 14 R HA -0.247 4.093 4.340 0.000 0.000 0.232 14 R C 2.249 178.366 176.300 -0.306 0.000 1.136 14 R CA 1.987 57.763 56.100 -0.540 0.000 0.926 14 R CB -1.795 28.221 30.300 -0.473 0.000 0.837 14 R HN 0.603 nan 8.270 nan 0.000 0.429 15 Y N 1.929 122.074 120.300 -0.258 0.000 2.219 15 Y HA -0.247 4.304 4.550 0.000 0.000 0.283 15 Y C 2.060 177.882 175.900 -0.129 0.000 1.191 15 Y CA 1.517 59.521 58.100 -0.159 0.000 1.199 15 Y CB -0.447 37.937 38.460 -0.127 0.000 0.972 15 Y HN 0.020 nan 8.280 nan 0.000 0.527 16 L N -0.443 120.571 121.223 -0.349 0.000 2.044 16 L HA -0.223 4.117 4.340 0.000 0.000 0.205 16 L C 2.616 179.334 176.870 -0.253 0.000 1.075 16 L CA 1.569 56.216 54.840 -0.322 0.000 0.747 16 L CB -0.693 41.219 42.059 -0.245 0.000 0.903 16 L HN 0.222 nan 8.230 nan 0.000 0.435 17 Q N 0.153 119.751 119.800 -0.336 0.000 2.002 17 Q HA -0.257 4.083 4.340 0.000 0.000 0.204 17 Q C 2.155 178.021 176.000 -0.223 0.000 0.988 17 Q CA 1.915 57.550 55.803 -0.280 0.000 0.843 17 Q CB -0.154 28.363 28.738 -0.368 0.000 0.908 17 Q HN 0.469 nan 8.270 nan 0.000 0.420 18 E N -0.090 119.975 120.200 -0.225 0.000 2.171 18 E HA -0.153 4.197 4.350 0.000 0.000 0.197 18 E C 1.585 178.077 176.600 -0.180 0.000 0.997 18 E CA 1.044 57.346 56.400 -0.163 0.000 0.810 18 E CB -0.033 29.606 29.700 -0.102 0.000 0.738 18 E HN 0.048 nan 8.360 nan 0.000 0.467 19 S N -1.110 114.429 115.700 -0.268 0.000 2.605 19 S HA 0.193 4.663 4.470 0.000 0.000 0.217 19 S C 0.705 175.092 174.600 -0.355 0.000 0.958 19 S CA 0.489 58.524 58.200 -0.276 0.000 0.919 19 S CB 0.679 63.670 63.200 -0.349 0.000 0.780 19 S HN 0.479 nan 8.310 nan 0.000 0.507 20 G N 1.146 109.770 108.800 -0.293 0.000 2.256 20 G HA2 -0.246 3.714 3.960 0.000 0.000 0.272 20 G HA3 -0.246 3.714 3.960 0.000 0.000 0.272 20 G C -0.038 174.607 174.900 -0.426 0.000 1.076 20 G CA -0.280 44.626 45.100 -0.324 0.000 0.882 20 G HN 0.483 nan 8.290 nan 0.000 0.497 21 F N 0.896 120.724 119.950 -0.204 0.000 2.963 21 F HA 0.402 4.929 4.527 0.000 0.000 0.321 21 F C 1.852 177.575 175.800 -0.128 0.000 1.234 21 F CA 0.121 58.025 58.000 -0.160 0.000 1.296 21 F CB 0.549 39.434 39.000 -0.191 0.000 0.981 21 F HN 0.241 nan 8.300 nan 0.000 0.507 22 S N 0.222 115.892 115.700 -0.050 0.000 2.393 22 S HA -0.315 4.155 4.470 0.000 0.000 0.235 22 S C 2.323 176.951 174.600 0.048 0.000 1.061 22 S CA 2.206 60.361 58.200 -0.075 0.000 1.129 22 S CB -0.290 62.779 63.200 -0.218 0.000 1.011 22 S HN 0.515 nan 8.310 nan 0.000 0.436 23 H N 0.793 119.926 119.070 0.106 0.000 2.357 23 H HA -0.055 4.501 4.556 0.000 0.000 0.296 23 H C 2.689 178.145 175.328 0.214 0.000 1.108 23 H CA 1.814 57.943 56.048 0.136 0.000 1.273 23 H CB -1.037 28.785 29.762 0.100 0.000 1.367 23 H HN 0.438 nan 8.280 nan 0.000 0.498 24 S N 0.426 116.302 115.700 0.294 0.000 2.335 24 S HA -0.058 4.412 4.470 0.000 0.000 0.217 24 S C 2.513 177.255 174.600 0.238 0.000 1.032 24 S CA 0.863 59.189 58.200 0.211 0.000 0.985 24 S CB -0.528 62.719 63.200 0.079 0.000 0.896 24 S HN 0.578 nan 8.310 nan 0.000 0.445 25 A N 0.971 123.895 122.820 0.174 0.000 2.067 25 A HA -0.222 4.099 4.320 0.000 0.000 0.224 25 A C 1.859 179.661 177.584 0.362 0.000 1.172 25 A CA 1.925 54.073 52.037 0.186 0.000 0.662 25 A CB -0.894 18.113 19.000 0.011 0.000 0.814 25 A HN 0.513 nan 8.150 nan 0.000 0.468 26 F N 0.800 120.863 119.950 0.188 0.000 2.094 26 F HA -0.068 4.459 4.527 0.000 0.000 0.291 26 F C 2.544 178.448 175.800 0.173 0.000 1.109 26 F CA 2.246 60.353 58.000 0.179 0.000 1.221 26 F CB -0.769 38.317 39.000 0.144 0.000 1.014 26 F HN 0.187 nan 8.300 nan 0.000 0.473 27 T N 1.066 115.721 114.554 0.167 0.000 2.674 27 T HA -0.224 4.126 4.350 0.000 0.000 0.265 27 T C 1.748 176.447 174.700 -0.002 0.000 1.039 27 T CA 1.761 63.871 62.100 0.016 0.000 1.150 27 T CB -0.974 67.982 68.868 0.146 0.000 0.864 27 T HN 0.367 nan 8.240 nan 0.000 0.427 28 F N 2.205 122.150 119.950 -0.009 0.000 2.069 28 F HA -0.055 4.472 4.527 0.000 0.000 0.298 28 F C 2.481 178.248 175.800 -0.056 0.000 1.113 28 F CA 1.543 59.535 58.000 -0.014 0.000 1.214 28 F CB -0.951 38.081 39.000 0.054 0.000 0.978 28 F HN 0.192 nan 8.300 nan 0.000 0.474 29 G N 0.200 109.094 108.800 0.158 0.000 2.503 29 G HA2 -0.310 3.650 3.960 0.000 0.000 0.221 29 G HA3 -0.310 3.650 3.960 0.000 0.000 0.221 29 G C 1.658 176.386 174.900 -0.287 0.000 1.131 29 G CA 1.839 46.884 45.100 -0.092 0.000 0.756 29 G HN 0.375 nan 8.290 nan 0.000 0.572 30 I N -0.161 120.229 120.570 -0.300 0.000 2.400 30 I HA 0.076 4.246 4.170 0.000 0.000 0.248 30 I C 2.442 178.362 176.117 -0.328 0.000 1.109 30 I CA 1.163 62.290 61.300 -0.288 0.000 1.425 30 I CB -0.933 36.870 38.000 -0.330 0.000 1.094 30 I HN 0.452 nan 8.210 nan 0.000 0.425 31 E N 1.396 121.356 120.200 -0.399 0.000 2.028 31 E HA -0.202 4.148 4.350 0.000 0.000 0.191 31 E C 2.117 178.247 176.600 -0.784 0.000 0.988 31 E CA 1.676 57.786 56.400 -0.483 0.000 0.799 31 E CB -0.153 29.347 29.700 -0.334 0.000 0.755 31 E HN 0.682 nan 8.360 nan 0.000 0.447 32 S N 0.025 115.209 115.700 -0.859 0.000 2.727 32 S HA -0.078 4.392 4.470 0.000 0.000 0.226 32 S C -0.046 174.255 174.600 -0.497 0.000 0.963 32 S CA 0.161 57.877 58.200 -0.807 0.000 0.950 32 S CB -0.400 62.043 63.200 -1.261 0.000 0.779 32 S HN 0.332 nan 8.310 nan 0.000 0.532 33 H N -0.825 118.069 119.070 -0.293 0.000 2.690 33 H HA -0.138 4.418 4.556 0.000 0.000 0.309 33 H C 1.255 176.469 175.328 -0.190 0.000 1.138 33 H CA 0.701 56.629 56.048 -0.201 0.000 1.142 33 H CB -2.634 27.044 29.762 -0.140 0.000 1.410 33 H HN 0.486 nan 8.280 nan 0.000 0.409 34 I N 0.448 120.907 120.570 -0.185 0.000 2.530 34 I HA -0.256 3.914 4.170 0.000 0.000 0.257 34 I C 2.216 178.261 176.117 -0.121 0.000 1.179 34 I CA 1.657 62.840 61.300 -0.195 0.000 1.440 34 I CB -0.633 37.096 38.000 -0.453 0.000 1.087 34 I HN 0.707 nan 8.210 nan 0.000 0.440 35 S N -0.895 114.749 115.700 -0.093 0.000 2.402 35 S HA -0.221 4.250 4.470 0.000 0.000 0.229 35 S C 1.715 176.298 174.600 -0.029 0.000 1.021 35 S CA 0.913 59.081 58.200 -0.052 0.000 0.974 35 S CB -0.451 62.724 63.200 -0.042 0.000 0.800 35 S HN 0.678 nan 8.310 nan 0.000 0.484 36 Q N 1.180 120.964 119.800 -0.027 0.000 2.320 36 Q HA 0.371 4.711 4.340 0.000 0.000 0.201 36 Q C 0.266 176.254 176.000 -0.019 0.000 0.910 36 Q CA -0.123 55.664 55.803 -0.027 0.000 0.946 36 Q CB 0.396 29.108 28.738 -0.043 0.000 1.062 36 Q HN 0.434 nan 8.270 nan 0.000 0.503 37 S N -0.097 115.596 115.700 -0.012 0.000 2.562 37 S HA 0.195 4.665 4.470 0.000 0.000 0.275 37 S C 0.105 174.689 174.600 -0.026 0.000 1.281 37 S CA -0.597 57.599 58.200 -0.006 0.000 1.045 37 S CB 0.547 63.763 63.200 0.026 0.000 0.962 37 S HN 0.284 nan 8.310 nan 0.000 0.503 38 N N 3.179 121.855 118.700 -0.040 0.000 3.052 38 N HA 0.234 4.974 4.740 0.000 0.000 0.302 38 N C -0.971 174.475 175.510 -0.108 0.000 1.332 38 N CA -0.096 52.919 53.050 -0.058 0.000 1.129 38 N CB -0.199 38.261 38.487 -0.044 0.000 1.436 38 N HN 0.341 nan 8.380 nan 0.000 0.536 39 I N 0.304 120.776 120.570 -0.164 0.000 2.377 39 I HA 0.309 4.480 4.170 0.000 0.000 0.293 39 I C 0.361 176.327 176.117 -0.252 0.000 0.987 39 I CA -1.231 59.872 61.300 -0.329 0.000 1.185 39 I CB 1.204 38.733 38.000 -0.784 0.000 1.341 39 I HN 0.278 nan 8.210 nan 0.000 0.455 40 N N 3.380 121.950 118.700 -0.217 0.000 3.105 40 N HA 0.255 4.995 4.740 0.000 0.000 0.256 40 N C 1.122 176.555 175.510 -0.128 0.000 1.174 40 N CA -0.052 52.924 53.050 -0.124 0.000 1.030 40 N CB 1.194 39.641 38.487 -0.067 0.000 1.305 40 N HN 0.960 nan 8.380 nan 0.000 0.509 41 G N 0.315 109.035 108.800 -0.133 0.000 3.155 41 G HA2 -0.141 3.819 3.960 0.000 0.000 0.213 41 G HA3 -0.141 3.819 3.960 0.000 0.000 0.213 41 G C 1.340 176.336 174.900 0.161 0.000 1.196 41 G CA 0.689 45.831 45.100 0.070 0.000 0.846 41 G HN 0.514 nan 8.290 nan 0.000 0.516 42 T N -1.098 113.504 114.554 0.080 0.000 2.857 42 T HA 0.011 4.361 4.350 0.000 0.000 0.266 42 T C 2.189 176.925 174.700 0.060 0.000 1.048 42 T CA 0.418 62.562 62.100 0.072 0.000 1.139 42 T CB -0.144 68.751 68.868 0.046 0.000 0.874 42 T HN 0.169 nan 8.240 nan 0.000 0.455 43 L N 1.224 122.470 121.223 0.039 0.000 2.492 43 L HA 0.232 4.572 4.340 0.000 0.000 0.223 43 L C 0.302 177.202 176.870 0.050 0.000 1.132 43 L CA -0.102 54.757 54.840 0.032 0.000 0.850 43 L CB 0.046 42.110 42.059 0.009 0.000 0.966 43 L HN 0.143 nan 8.230 nan 0.000 0.454 44 V N 0.995 120.961 119.914 0.087 0.000 2.498 44 V HA 0.242 4.362 4.120 0.000 0.000 0.279 44 V C -1.925 174.244 176.094 0.124 0.000 1.048 44 V CA -1.330 61.050 62.300 0.134 0.000 0.967 44 V CB 0.678 32.660 31.823 0.265 0.000 0.988 44 V HN 0.039 nan 8.190 nan 0.000 0.473 45 P HA 0.498 nan 4.420 nan 0.000 0.283 45 P C -2.862 174.479 177.300 0.068 0.000 1.278 45 P CA -2.468 60.675 63.100 0.070 0.000 0.834 45 P CB 0.014 31.745 31.700 0.051 0.000 1.150 46 P HA 0.103 nan 4.420 nan 0.000 0.265 46 P C 0.076 177.404 177.300 0.047 0.000 1.187 46 P CA 0.906 64.029 63.100 0.038 0.000 0.766 46 P CB -0.248 31.467 31.700 0.026 0.000 0.820 47 A N 2.428 125.285 122.820 0.061 0.000 2.832 47 A HA -0.221 4.099 4.320 0.000 0.000 0.280 47 A C 1.794 179.407 177.584 0.049 0.000 1.464 47 A CA 1.129 53.212 52.037 0.077 0.000 0.804 47 A CB -2.194 16.844 19.000 0.063 0.000 1.020 47 A HN 0.614 nan 8.150 nan 0.000 0.563 48 A N -1.222 121.631 122.820 0.055 0.000 1.908 48 A HA 0.049 4.370 4.320 0.000 0.000 0.218 48 A C 1.955 179.549 177.584 0.017 0.000 1.181 48 A CA 2.001 54.066 52.037 0.048 0.000 0.627 48 A CB -0.327 18.724 19.000 0.085 0.000 0.818 48 A HN 1.596 nan 8.150 nan 0.000 0.445 49 L N 0.007 121.229 121.223 -0.002 0.000 2.012 49 L HA -0.173 4.167 4.340 0.000 0.000 0.210 49 L C 2.587 179.388 176.870 -0.116 0.000 1.073 49 L CA 2.008 56.801 54.840 -0.079 0.000 0.748 49 L CB -0.418 41.539 42.059 -0.169 0.000 0.891 49 L HN 0.328 nan 8.230 nan 0.000 0.431 50 I N -0.859 119.649 120.570 -0.102 0.000 2.090 50 I HA -0.245 3.925 4.170 0.000 0.000 0.236 50 I C 2.788 178.878 176.117 -0.044 0.000 1.064 50 I CA 1.371 62.618 61.300 -0.087 0.000 1.324 50 I CB -1.822 36.157 38.000 -0.036 0.000 1.044 50 I HN 0.646 nan 8.210 nan 0.000 0.399 51 S N 0.618 116.308 115.700 -0.017 0.000 2.387 51 S HA -0.222 4.248 4.470 0.000 0.000 0.230 51 S C 2.130 176.723 174.600 -0.012 0.000 1.035 51 S CA 1.700 59.897 58.200 -0.006 0.000 1.014 51 S CB -1.221 61.983 63.200 0.007 0.000 0.836 51 S HN 0.429 nan 8.310 nan 0.000 0.466 52 I N 1.302 121.861 120.570 -0.019 0.000 2.179 52 I HA -0.052 4.118 4.170 0.000 0.000 0.242 52 I C 2.518 178.613 176.117 -0.036 0.000 1.088 52 I CA 0.880 62.165 61.300 -0.025 0.000 1.357 52 I CB -1.452 36.534 38.000 -0.022 0.000 1.051 52 I HN 0.329 nan 8.210 nan 0.000 0.409 53 L N 0.086 121.279 121.223 -0.049 0.000 2.042 53 L HA -0.227 4.114 4.340 0.000 0.000 0.210 53 L C 2.556 179.407 176.870 -0.031 0.000 1.076 53 L CA 2.073 56.882 54.840 -0.052 0.000 0.749 53 L CB -1.233 40.777 42.059 -0.081 0.000 0.893 53 L HN 0.381 nan 8.230 nan 0.000 0.432 54 Q N -0.225 119.560 119.800 -0.025 0.000 2.096 54 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 54 Q C 2.178 178.182 176.000 0.008 0.000 0.982 54 Q CA 1.870 57.668 55.803 -0.007 0.000 0.850 54 Q CB -0.053 28.682 28.738 -0.005 0.000 0.901 54 Q HN 0.413 nan 8.270 nan 0.000 0.422 55 K N -0.984 119.419 120.400 0.005 0.000 2.026 55 K HA -0.058 4.262 4.320 0.000 0.000 0.208 55 K C 2.081 178.699 176.600 0.031 0.000 1.048 55 K CA 1.078 57.376 56.287 0.020 0.000 0.929 55 K CB -0.558 31.944 32.500 0.004 0.000 0.713 55 K HN 0.397 nan 8.250 nan 0.000 0.439 56 G N 1.745 110.542 108.800 -0.006 0.000 2.476 56 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 56 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 56 G C 1.438 176.373 174.900 0.058 0.000 1.164 56 G CA 0.751 45.845 45.100 -0.010 0.000 0.768 56 G HN 0.052 nan 8.290 nan 0.000 0.560 57 L N 0.426 121.673 121.223 0.039 0.000 2.042 57 L HA -0.110 4.230 4.340 0.000 0.000 0.210 57 L C 3.118 180.028 176.870 0.066 0.000 1.076 57 L CA 1.810 56.676 54.840 0.044 0.000 0.749 57 L CB -0.669 41.402 42.059 0.020 0.000 0.893 57 L HN 0.333 nan 8.230 nan 0.000 0.432 58 Q N -2.361 117.483 119.800 0.073 0.000 2.124 58 Q HA -0.260 4.080 4.340 0.000 0.000 0.202 58 Q C 2.127 178.188 176.000 0.102 0.000 0.977 58 Q CA 1.706 57.552 55.803 0.072 0.000 0.850 58 Q CB -0.342 28.434 28.738 0.063 0.000 0.901 58 Q HN 0.512 nan 8.270 nan 0.000 0.429 59 Y N 0.563 120.861 120.300 -0.004 0.000 2.333 59 Y HA -0.227 4.323 4.550 0.000 0.000 0.290 59 Y C 1.821 177.720 175.900 -0.003 0.000 1.144 59 Y CA 0.933 59.032 58.100 -0.003 0.000 1.228 59 Y CB 0.244 38.702 38.460 -0.003 0.000 0.985 59 Y HN -0.111 nan 8.280 nan 0.000 0.542 60 V N -0.290 119.708 119.914 0.140 0.000 2.300 60 V HA -0.217 3.903 4.120 0.000 0.000 0.241 60 V C 1.950 178.047 176.094 0.004 0.000 1.034 60 V CA 1.935 64.272 62.300 0.062 0.000 1.021 60 V CB -0.747 31.116 31.823 0.067 0.000 0.662 60 V HN 0.252 nan 8.190 nan 0.000 0.458 61 E N 1.087 121.295 120.200 0.013 0.000 2.147 61 E HA -0.263 4.087 4.350 0.000 0.000 0.199 61 E C 2.189 178.773 176.600 -0.026 0.000 1.005 61 E CA 1.563 57.962 56.400 -0.003 0.000 0.810 61 E CB -0.376 29.328 29.700 0.006 0.000 0.736 61 E HN 0.611 nan 8.360 nan 0.000 0.460 62 A N 0.988 123.780 122.820 -0.047 0.000 2.014 62 A HA -0.148 4.172 4.320 0.000 0.000 0.218 62 A C 1.854 179.369 177.584 -0.115 0.000 1.163 62 A CA 0.899 52.887 52.037 -0.082 0.000 0.652 62 A CB -0.101 18.834 19.000 -0.108 0.000 0.808 62 A HN 0.117 nan 8.150 nan 0.000 0.449 63 E N -0.701 119.418 120.200 -0.135 0.000 2.358 63 E HA -0.037 4.313 4.350 0.000 0.000 0.195 63 E C 1.522 178.082 176.600 -0.067 0.000 1.010 63 E CA 0.792 57.116 56.400 -0.127 0.000 0.856 63 E CB -0.011 29.606 29.700 -0.138 0.000 0.795 63 E HN 0.524 nan 8.360 nan 0.000 0.504 64 I N 0.072 120.614 120.570 -0.047 0.000 3.035 64 I HA -0.101 4.070 4.170 0.000 0.000 0.271 64 I C 2.562 178.663 176.117 -0.028 0.000 1.190 64 I CA 1.050 62.332 61.300 -0.029 0.000 1.472 64 I CB -0.266 37.724 38.000 -0.017 0.000 1.116 64 I HN 0.262 nan 8.210 nan 0.000 0.443 65 S N 1.610 117.291 115.700 -0.032 0.000 2.406 65 S HA -0.130 4.340 4.470 0.000 0.000 0.224 65 S C 2.197 176.780 174.600 -0.029 0.000 1.030 65 S CA 1.064 59.248 58.200 -0.027 0.000 0.958 65 S CB -1.041 62.145 63.200 -0.024 0.000 0.811 65 S HN 0.701 nan 8.310 nan 0.000 0.489 66 I N 0.472 121.019 120.570 -0.039 0.000 2.567 66 I HA 0.113 4.283 4.170 0.000 0.000 0.257 66 I C 0.629 176.728 176.117 -0.030 0.000 1.184 66 I CA 0.191 61.469 61.300 -0.037 0.000 1.451 66 I CB -2.359 35.611 38.000 -0.050 0.000 1.089 66 I HN 0.425 nan 8.210 nan 0.000 0.441 67 N N 0.000 118.683 118.700 -0.029 0.000 1.763 67 N HA 0.000 4.740 4.740 0.000 0.000 0.220 67 N CA 0.000 53.037 53.050 -0.022 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