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 3ff4_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAXKKTLILG ATPETNRYAY LAAERLKSHG HEFIPVGRKK GEVLGKTIIN DATA SEQUENCE ERPVIEGVDT VTLYINPQNQ LSEYNYILSL KPKRVIFNPG TENEELEEIL DATA SEQUENCE SENGIEPVIG CTLVXLSAGT F 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 -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.580 175.510 0.117 0.000 1.280 -1 N CA 0.000 53.109 53.050 0.099 0.000 0.885 -1 N CB 0.000 38.549 38.487 0.103 0.000 1.341 3 K N 2.037 122.541 120.400 0.173 0.000 2.402 3 K HA 0.119 4.439 4.320 -0.000 0.000 0.285 3 K C -0.958 175.719 176.600 0.128 0.000 1.054 3 K CA 0.643 57.011 56.287 0.136 0.000 1.001 3 K CB 0.446 32.991 32.500 0.075 0.000 0.946 3 K HN 0.445 nan 8.250 nan 0.000 0.473 4 T N 5.669 120.322 114.554 0.165 0.000 2.815 4 T HA 0.251 4.601 4.350 -0.000 0.000 0.289 4 T C -0.852 173.944 174.700 0.159 0.000 1.000 4 T CA -0.660 61.545 62.100 0.176 0.000 0.958 4 T CB 0.679 69.699 68.868 0.253 0.000 0.944 4 T HN 0.553 nan 8.240 nan 0.000 0.442 5 L N 5.147 126.440 121.223 0.117 0.000 2.264 5 L HA 0.593 4.933 4.340 -0.000 0.000 0.289 5 L C -0.716 176.241 176.870 0.146 0.000 1.044 5 L CA -0.728 54.184 54.840 0.119 0.000 0.807 5 L CB 0.375 42.480 42.059 0.077 0.000 1.192 5 L HN 0.627 nan 8.230 nan 0.000 0.425 6 I N 6.162 126.846 120.570 0.190 0.000 2.301 6 I HA 0.175 4.345 4.170 -0.000 0.000 0.292 6 I C -0.599 175.637 176.117 0.197 0.000 1.046 6 I CA -0.439 60.991 61.300 0.217 0.000 1.282 6 I CB 1.321 39.451 38.000 0.217 0.000 1.409 6 I HN 0.429 nan 8.210 nan 0.000 0.484 7 L N 6.959 128.293 121.223 0.185 0.000 2.265 7 L HA 0.658 4.998 4.340 -0.000 0.000 0.289 7 L C 0.662 177.639 176.870 0.179 0.000 1.033 7 L CA 0.309 55.246 54.840 0.161 0.000 0.814 7 L CB 0.914 43.048 42.059 0.126 0.000 1.203 7 L HN 0.821 nan 8.230 nan 0.000 0.423 8 G N 3.290 112.185 108.800 0.158 0.000 2.138 8 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.193 8 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.193 8 G C 0.372 175.358 174.900 0.143 0.000 0.998 8 G CA -0.130 45.066 45.100 0.161 0.000 0.668 8 G HN 1.124 nan 8.290 nan 0.000 0.516 9 A N -0.239 122.658 122.820 0.128 0.000 2.561 9 A HA 0.636 4.956 4.320 -0.000 0.000 0.234 9 A C 0.726 178.362 177.584 0.086 0.000 1.055 9 A CA 1.694 53.790 52.037 0.099 0.000 0.756 9 A CB 0.572 19.645 19.000 0.123 0.000 0.986 9 A HN 1.682 nan 8.150 nan 0.000 0.505 10 T N 2.170 116.775 114.554 0.086 0.000 2.923 10 T HA 0.627 4.977 4.350 -0.000 0.000 0.311 10 T C -2.388 172.399 174.700 0.146 0.000 1.183 10 T CA -1.150 61.003 62.100 0.089 0.000 1.020 10 T CB 1.954 70.856 68.868 0.057 0.000 1.165 10 T HN 0.369 nan 8.240 nan 0.000 0.482 11 P HA 0.117 nan 4.420 nan 0.000 0.236 11 P C -0.029 177.200 177.300 -0.120 0.000 1.177 11 P CA 0.184 63.344 63.100 0.100 0.000 0.773 11 P CB 0.206 31.940 31.700 0.057 0.000 0.878 12 E N 0.902 121.040 120.200 -0.103 0.000 2.491 12 E HA -0.013 4.337 4.350 -0.000 0.000 0.250 12 E C 1.296 177.683 176.600 -0.356 0.000 1.061 12 E CA 0.564 56.854 56.400 -0.183 0.000 0.942 12 E CB 0.237 29.891 29.700 -0.078 0.000 0.957 12 E HN 0.256 nan 8.360 nan 0.000 0.480 13 T N -0.121 114.086 114.554 -0.578 0.000 3.007 13 T HA -0.157 4.193 4.350 -0.000 0.000 0.270 13 T C 1.041 175.554 174.700 -0.312 0.000 1.107 13 T CA 0.920 62.519 62.100 -0.835 0.000 1.118 13 T CB -0.019 68.420 68.868 -0.716 0.000 0.889 13 T HN 0.361 nan 8.240 nan 0.000 0.506 14 N N 0.645 119.236 118.700 -0.182 0.000 2.412 14 N HA -0.016 4.724 4.740 -0.000 0.000 0.184 14 N C 0.319 175.819 175.510 -0.018 0.000 1.101 14 N CA -0.132 52.870 53.050 -0.081 0.000 0.881 14 N CB -0.098 38.361 38.487 -0.048 0.000 0.969 14 N HN 0.193 nan 8.380 nan 0.000 0.459 15 R N 0.593 121.086 120.500 -0.013 0.000 2.410 15 R HA 0.128 4.468 4.340 -0.000 0.000 0.288 15 R C 0.603 176.920 176.300 0.028 0.000 1.051 15 R CA -0.612 55.526 56.100 0.063 0.000 1.021 15 R CB 0.115 30.438 30.300 0.039 0.000 1.032 15 R HN 0.086 nan 8.270 nan 0.000 0.481 16 Y N 1.189 121.426 120.300 -0.106 0.000 2.256 16 Y HA -0.234 4.316 4.550 0.000 0.000 0.288 16 Y C 2.214 177.721 175.900 -0.654 0.000 1.155 16 Y CA 2.017 59.989 58.100 -0.213 0.000 1.203 16 Y CB -0.401 38.060 38.460 0.001 0.000 0.980 16 Y HN 0.761 nan 8.280 nan 0.000 0.530 17 A N -1.325 121.070 122.820 -0.707 0.000 1.969 17 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 17 A C 2.026 179.373 177.584 -0.395 0.000 1.169 17 A CA 1.411 52.914 52.037 -0.890 0.000 0.635 17 A CB -1.073 17.665 19.000 -0.437 0.000 0.810 17 A HN 0.576 nan 8.150 nan 0.000 0.445 18 Y N 0.453 120.561 120.300 -0.320 0.000 2.153 18 Y HA -0.090 4.460 4.550 -0.000 0.000 0.289 18 Y C 2.021 177.749 175.900 -0.287 0.000 1.127 18 Y CA 1.723 59.673 58.100 -0.251 0.000 1.131 18 Y CB -0.238 38.118 38.460 -0.172 0.000 0.995 18 Y HN 0.205 nan 8.280 nan 0.000 0.505 19 L N -0.164 120.985 121.223 -0.123 0.000 2.051 19 L HA -0.334 4.006 4.340 -0.000 0.000 0.214 19 L C 2.723 179.423 176.870 -0.284 0.000 1.076 19 L CA 1.399 56.104 54.840 -0.225 0.000 0.758 19 L CB -1.155 40.685 42.059 -0.365 0.000 0.890 19 L HN 0.352 nan 8.230 nan 0.000 0.433 20 A N -0.039 122.599 122.820 -0.303 0.000 1.902 20 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 20 A C 2.579 179.962 177.584 -0.335 0.000 1.181 20 A CA 1.677 53.576 52.037 -0.230 0.000 0.623 20 A CB -0.695 18.244 19.000 -0.101 0.000 0.818 20 A HN 0.406 nan 8.150 nan 0.000 0.443 21 A N -0.129 122.387 122.820 -0.508 0.000 1.908 21 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 21 A C 1.927 179.042 177.584 -0.783 0.000 1.181 21 A CA 1.749 53.263 52.037 -0.871 0.000 0.627 21 A CB -0.586 17.702 19.000 -1.186 0.000 0.818 21 A HN 0.645 nan 8.150 nan 0.000 0.445 22 E N -0.768 119.064 120.200 -0.614 0.000 2.058 22 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 22 E C 2.377 178.838 176.600 -0.231 0.000 0.997 22 E CA 1.077 57.239 56.400 -0.396 0.000 0.801 22 E CB -0.162 29.364 29.700 -0.291 0.000 0.746 22 E HN 0.361 nan 8.360 nan 0.000 0.450 23 R N 0.521 120.910 120.500 -0.186 0.000 2.075 23 R HA -0.064 4.276 4.340 -0.000 0.000 0.232 23 R C 2.524 178.837 176.300 0.021 0.000 1.126 23 R CA 0.730 56.804 56.100 -0.043 0.000 0.963 23 R CB -0.847 29.427 30.300 -0.044 0.000 0.858 23 R HN 0.238 nan 8.270 nan 0.000 0.435 24 L N 0.967 122.112 121.223 -0.130 0.000 2.012 24 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 24 L C 2.747 179.674 176.870 0.095 0.000 1.073 24 L CA 1.650 56.456 54.840 -0.057 0.000 0.748 24 L CB -0.480 41.507 42.059 -0.122 0.000 0.891 24 L HN 0.175 nan 8.230 nan 0.000 0.431 25 K N 0.115 120.503 120.400 -0.020 0.000 2.032 25 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 25 K C 2.273 178.884 176.600 0.019 0.000 1.048 25 K CA 1.891 58.208 56.287 0.049 0.000 0.927 25 K CB -0.095 32.391 32.500 -0.023 0.000 0.712 25 K HN 0.376 nan 8.250 nan 0.000 0.441 26 S N -0.841 114.840 115.700 -0.031 0.000 2.453 26 S HA -0.117 4.353 4.470 -0.000 0.000 0.231 26 S C 1.440 175.953 174.600 -0.146 0.000 1.005 26 S CA 0.926 59.072 58.200 -0.090 0.000 0.949 26 S CB -0.421 62.700 63.200 -0.133 0.000 0.774 26 S HN 0.460 nan 8.310 nan 0.000 0.510 27 H N 0.967 120.016 119.070 -0.035 0.000 2.548 27 H HA 0.366 4.922 4.556 -0.000 0.000 0.268 27 H C 1.757 176.991 175.328 -0.157 0.000 0.975 27 H CA 0.563 56.582 56.048 -0.048 0.000 1.195 27 H CB 0.101 29.888 29.762 0.042 0.000 1.397 27 H HN 0.587 nan 8.280 nan 0.000 0.572 28 G N -0.082 108.704 108.800 -0.024 0.000 2.176 28 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.232 28 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.232 28 G C -0.217 174.623 174.900 -0.100 0.000 0.986 28 G CA -0.248 44.805 45.100 -0.078 0.000 0.643 28 G HN 0.440 nan 8.290 nan 0.000 0.522 29 H N 0.956 120.087 119.070 0.102 0.000 2.732 29 H HA 0.305 4.861 4.556 -0.000 0.000 0.351 29 H C 0.644 176.055 175.328 0.138 0.000 1.090 29 H CA 0.414 56.535 56.048 0.121 0.000 1.431 29 H CB 1.048 30.880 29.762 0.118 0.000 1.447 29 H HN 0.558 nan 8.280 nan 0.000 0.582 30 E N 3.766 124.099 120.200 0.221 0.000 2.265 30 E HA 0.104 4.454 4.350 -0.000 0.000 0.272 30 E C -0.758 175.949 176.600 0.178 0.000 1.067 30 E CA -0.427 56.052 56.400 0.132 0.000 0.900 30 E CB 0.056 29.787 29.700 0.052 0.000 1.017 30 E HN 0.392 nan 8.360 nan 0.000 0.431 31 F N 3.674 123.657 119.950 0.055 0.000 2.425 31 F HA 0.633 5.160 4.527 0.000 0.000 0.331 31 F C -0.863 174.956 175.800 0.032 0.000 1.085 31 F CA -1.193 56.830 58.000 0.039 0.000 1.028 31 F CB 0.762 39.764 39.000 0.003 0.000 1.177 31 F HN 0.186 nan 8.300 nan 0.000 0.487 32 I N 4.355 124.948 120.570 0.038 0.000 2.439 32 I HA 0.332 4.502 4.170 -0.000 0.000 0.283 32 I C -2.552 173.637 176.117 0.119 0.000 1.023 32 I CA -2.221 59.055 61.300 -0.041 0.000 1.100 32 I CB 2.108 40.105 38.000 -0.005 0.000 1.238 32 I HN 0.406 nan 8.210 nan 0.000 0.445 33 P HA 0.278 nan 4.420 nan 0.000 0.292 33 P C -0.777 176.594 177.300 0.119 0.000 1.326 33 P CA -0.285 62.926 63.100 0.184 0.000 0.787 33 P CB 1.466 33.299 31.700 0.222 0.000 0.903 34 V N 3.319 123.310 119.914 0.128 0.000 2.656 34 V HA 0.931 5.051 4.120 -0.000 0.000 0.307 34 V C 0.590 176.742 176.094 0.096 0.000 1.051 34 V CA -0.163 62.200 62.300 0.104 0.000 0.893 34 V CB 1.787 33.695 31.823 0.142 0.000 0.999 34 V HN 0.921 nan 8.190 nan 0.000 0.426 35 G N 3.601 112.437 108.800 0.060 0.000 2.325 35 G HA2 0.307 4.267 3.960 -0.000 0.000 0.295 35 G HA3 0.307 4.267 3.960 -0.000 0.000 0.295 35 G C -0.381 174.536 174.900 0.027 0.000 1.274 35 G CA -0.598 44.534 45.100 0.053 0.000 0.857 35 G HN 0.460 nan 8.290 nan 0.000 0.499 36 R N -0.236 120.281 120.500 0.028 0.000 2.189 36 R HA 0.231 4.571 4.340 -0.000 0.000 0.203 36 R C 0.768 177.080 176.300 0.020 0.000 1.012 36 R CA 0.271 56.380 56.100 0.016 0.000 1.015 36 R CB 0.133 30.441 30.300 0.014 0.000 0.938 36 R HN 0.271 nan 8.270 nan 0.000 0.472 37 K N 1.673 122.092 120.400 0.031 0.000 2.350 37 K HA 0.071 4.391 4.320 -0.000 0.000 0.279 37 K C -0.214 176.405 176.600 0.031 0.000 1.027 37 K CA 0.128 56.433 56.287 0.031 0.000 0.969 37 K CB 0.661 33.183 32.500 0.038 0.000 0.954 37 K HN -0.166 nan 8.250 nan 0.000 0.474 38 K N 1.736 122.151 120.400 0.024 0.000 2.237 38 K HA 0.391 4.711 4.320 -0.000 0.000 0.270 38 K C 0.399 177.018 176.600 0.031 0.000 1.015 38 K CA -0.073 56.228 56.287 0.024 0.000 0.949 38 K CB 1.375 33.885 32.500 0.016 0.000 0.976 38 K HN 0.911 nan 8.250 nan 0.000 0.472 39 G N 1.668 110.489 108.800 0.036 0.000 2.325 39 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.285 39 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.285 39 G C -1.667 173.269 174.900 0.061 0.000 1.303 39 G CA -0.792 44.335 45.100 0.045 0.000 0.970 39 G HN 0.408 nan 8.290 nan 0.000 0.490 40 E N -1.628 118.618 120.200 0.077 0.000 2.244 40 E HA 0.724 5.074 4.350 -0.000 0.000 0.266 40 E C -0.666 176.025 176.600 0.152 0.000 0.914 40 E CA -0.558 55.901 56.400 0.099 0.000 0.794 40 E CB 2.415 32.165 29.700 0.083 0.000 1.210 40 E HN 0.614 nan 8.360 nan 0.000 0.414 41 V N 3.746 123.768 119.914 0.180 0.000 2.447 41 V HA 0.202 4.322 4.120 -0.000 0.000 0.292 41 V C -0.257 175.965 176.094 0.213 0.000 1.021 41 V CA -0.761 61.660 62.300 0.201 0.000 0.850 41 V CB 0.849 32.774 31.823 0.170 0.000 1.005 41 V HN 0.702 nan 8.190 nan 0.000 0.426 42 L N 5.183 126.488 121.223 0.135 0.000 3.833 42 L HA -0.279 4.061 4.340 -0.000 0.000 0.447 42 L C 1.409 178.382 176.870 0.172 0.000 1.213 42 L CA 0.930 55.847 54.840 0.129 0.000 0.801 42 L CB -1.645 40.447 42.059 0.055 0.000 1.676 42 L HN 1.168 nan 8.230 nan 0.000 0.883 43 G N -1.359 107.517 108.800 0.128 0.000 2.195 43 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.246 43 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.246 43 G C 0.224 175.157 174.900 0.055 0.000 0.984 43 G CA 0.391 45.540 45.100 0.081 0.000 0.633 43 G HN 0.432 nan 8.290 nan 0.000 0.525 44 K N 1.508 121.952 120.400 0.075 0.000 2.235 44 K HA 0.527 4.847 4.320 -0.000 0.000 0.266 44 K C 0.013 176.640 176.600 0.045 0.000 0.980 44 K CA -0.418 55.875 56.287 0.011 0.000 0.849 44 K CB 1.411 33.851 32.500 -0.100 0.000 1.098 44 K HN 0.084 nan 8.250 nan 0.000 0.445 45 T N 3.448 118.016 114.554 0.023 0.000 2.908 45 T HA 0.054 4.404 4.350 -0.000 0.000 0.301 45 T C 0.712 175.434 174.700 0.038 0.000 1.019 45 T CA 0.013 62.132 62.100 0.031 0.000 1.152 45 T CB 0.022 68.899 68.868 0.016 0.000 0.966 45 T HN 0.333 nan 8.240 nan 0.000 0.540 46 I N 3.797 124.400 120.570 0.054 0.000 2.533 46 I HA 0.114 4.284 4.170 -0.000 0.000 0.284 46 I C 0.639 176.779 176.117 0.037 0.000 1.109 46 I CA -0.120 61.216 61.300 0.060 0.000 1.412 46 I CB 0.281 38.323 38.000 0.069 0.000 1.396 46 I HN 0.502 nan 8.210 nan 0.000 0.543 47 I N 6.996 127.587 120.570 0.035 0.000 2.436 47 I HA 0.041 4.211 4.170 -0.000 0.000 0.289 47 I C 0.925 177.045 176.117 0.005 0.000 1.083 47 I CA 0.441 61.752 61.300 0.018 0.000 1.372 47 I CB 0.108 38.121 38.000 0.022 0.000 1.408 47 I HN 0.640 nan 8.210 nan 0.000 0.516 48 N N 3.545 122.240 118.700 -0.007 0.000 2.325 48 N HA 0.007 4.747 4.740 -0.000 0.000 0.182 48 N C 0.154 175.635 175.510 -0.048 0.000 1.088 48 N CA -0.017 53.022 53.050 -0.018 0.000 0.879 48 N CB 0.398 38.879 38.487 -0.009 0.000 0.983 48 N HN 0.552 nan 8.380 nan 0.000 0.471 49 E N 0.422 120.589 120.200 -0.056 0.000 2.849 49 E HA 0.298 4.648 4.350 -0.000 0.000 0.257 49 E C 0.091 176.588 176.600 -0.171 0.000 1.306 49 E CA -0.245 56.100 56.400 -0.092 0.000 1.058 49 E CB 0.651 30.314 29.700 -0.061 0.000 1.249 49 E HN -0.094 nan 8.360 nan 0.000 0.638 50 R N 1.591 121.942 120.500 -0.248 0.000 2.868 50 R HA 0.304 4.643 4.340 -0.000 0.000 0.289 50 R C -2.325 173.873 176.300 -0.171 0.000 1.443 50 R CA -1.630 54.153 56.100 -0.530 0.000 1.651 50 R CB 0.033 29.756 30.300 -0.963 0.000 1.242 50 R HN 0.427 nan 8.270 nan 0.000 0.621 51 P HA 0.102 nan 4.420 nan 0.000 0.275 51 P C 0.123 177.589 177.300 0.278 0.000 1.227 51 P CA -0.290 62.881 63.100 0.118 0.000 0.781 51 P CB 1.367 33.111 31.700 0.073 0.000 0.906 52 V N 5.381 125.427 119.914 0.219 0.000 2.364 52 V HA 0.074 4.194 4.120 -0.000 0.000 0.252 52 V C 0.966 177.108 176.094 0.079 0.000 1.075 52 V CA 0.007 62.405 62.300 0.164 0.000 1.033 52 V CB -0.904 30.981 31.823 0.104 0.000 1.116 52 V HN 0.405 nan 8.190 nan 0.000 0.488 53 I N 3.888 124.496 120.570 0.063 0.000 2.395 53 I HA 0.255 4.425 4.170 -0.000 0.000 0.289 53 I C 0.788 176.906 176.117 0.002 0.000 1.023 53 I CA 0.004 61.325 61.300 0.034 0.000 1.350 53 I CB 0.998 39.024 38.000 0.044 0.000 1.409 53 I HN 0.578 nan 8.210 nan 0.000 0.507 54 E N 3.940 124.143 120.200 0.004 0.000 2.373 54 E HA 0.266 4.616 4.350 -0.000 0.000 0.263 54 E C 0.881 177.478 176.600 -0.005 0.000 1.073 54 E CA 0.468 56.865 56.400 -0.004 0.000 0.894 54 E CB 0.865 30.566 29.700 0.000 0.000 1.008 54 E HN 0.867 nan 8.360 nan 0.000 0.420 55 G N 2.087 110.881 108.800 -0.009 0.000 2.153 55 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.252 55 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.252 55 G C 0.162 175.061 174.900 -0.002 0.000 0.994 55 G CA 0.269 45.367 45.100 -0.004 0.000 0.698 55 G HN 0.420 nan 8.290 nan 0.000 0.521 56 V N 1.276 121.183 119.914 -0.013 0.000 2.485 56 V HA 0.125 4.244 4.120 -0.000 0.000 0.287 56 V C 1.616 177.700 176.094 -0.017 0.000 1.022 56 V CA 0.798 63.092 62.300 -0.010 0.000 1.067 56 V CB 1.480 33.286 31.823 -0.029 0.000 0.967 56 V HN 0.471 nan 8.190 nan 0.000 0.479 57 D N 3.199 123.597 120.400 -0.003 0.000 2.144 57 D HA -0.040 4.600 4.640 -0.000 0.000 0.207 57 D C 0.495 176.761 176.300 -0.056 0.000 0.970 57 D CA 0.977 54.962 54.000 -0.026 0.000 0.853 57 D CB 0.640 41.432 40.800 -0.013 0.000 1.007 57 D HN 0.578 nan 8.370 nan 0.000 0.469 58 T N 0.837 115.368 114.554 -0.039 0.000 2.848 58 T HA 0.413 4.763 4.350 -0.000 0.000 0.285 58 T C -0.603 174.089 174.700 -0.014 0.000 0.995 58 T CA -0.610 61.455 62.100 -0.058 0.000 0.970 58 T CB 2.718 71.525 68.868 -0.101 0.000 0.976 58 T HN -0.222 nan 8.240 nan 0.000 0.441 59 V N 3.131 123.015 119.914 -0.050 0.000 2.383 59 V HA 0.492 4.612 4.120 -0.000 0.000 0.275 59 V C 0.599 176.653 176.094 -0.066 0.000 1.036 59 V CA -0.468 61.805 62.300 -0.045 0.000 0.889 59 V CB 1.477 33.249 31.823 -0.085 0.000 0.985 59 V HN 0.943 nan 8.190 nan 0.000 0.459 60 T N 6.962 121.514 114.554 -0.002 0.000 2.758 60 T HA 0.570 4.920 4.350 -0.000 0.000 0.285 60 T C -0.542 174.089 174.700 -0.115 0.000 0.981 60 T CA -0.367 61.705 62.100 -0.047 0.000 0.965 60 T CB 0.181 69.113 68.868 0.107 0.000 0.927 60 T HN 0.442 nan 8.240 nan 0.000 0.448 61 L N 5.682 126.694 121.223 -0.352 0.000 2.276 61 L HA 0.402 4.742 4.340 -0.000 0.000 0.286 61 L C -0.655 175.884 176.870 -0.552 0.000 1.061 61 L CA -0.553 54.081 54.840 -0.344 0.000 0.807 61 L CB 0.803 42.594 42.059 -0.446 0.000 1.177 61 L HN 0.808 nan 8.230 nan 0.000 0.429 62 Y N 4.344 124.647 120.300 0.006 0.000 2.672 62 Y HA 0.385 4.935 4.550 -0.000 0.000 0.272 62 Y C 0.046 175.969 175.900 0.037 0.000 1.055 62 Y CA -0.626 57.494 58.100 0.034 0.000 1.151 62 Y CB 0.354 38.850 38.460 0.060 0.000 1.190 62 Y HN 0.362 nan 8.280 nan 0.000 0.574 63 I N -1.688 118.938 120.570 0.093 0.000 2.646 63 I HA 0.593 4.763 4.170 -0.000 0.000 0.299 63 I C -0.397 175.761 176.117 0.068 0.000 1.036 63 I CA -1.537 59.816 61.300 0.088 0.000 1.074 63 I CB 1.816 39.864 38.000 0.080 0.000 1.258 63 I HN 0.057 nan 8.210 nan 0.000 0.430 64 N N 3.979 122.720 118.700 0.069 0.000 2.399 64 N HA 0.326 5.066 4.740 -0.000 0.000 0.250 64 N C -2.259 173.299 175.510 0.079 0.000 1.272 64 N CA -1.721 51.369 53.050 0.066 0.000 0.928 64 N CB -0.012 38.506 38.487 0.053 0.000 1.158 64 N HN 0.330 nan 8.380 nan 0.000 0.463 65 P HA -0.220 nan 4.420 nan 0.000 0.216 65 P C 1.329 178.680 177.300 0.084 0.000 1.150 65 P CA 1.498 64.669 63.100 0.118 0.000 0.837 65 P CB 0.084 31.848 31.700 0.107 0.000 0.786 66 Q N -0.158 119.672 119.800 0.050 0.000 2.030 66 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 66 Q C 1.611 177.614 176.000 0.005 0.000 0.986 66 Q CA 1.687 57.502 55.803 0.019 0.000 0.843 66 Q CB -0.496 28.250 28.738 0.015 0.000 0.904 66 Q HN 0.153 nan 8.270 nan 0.000 0.420 67 N N 0.279 118.993 118.700 0.023 0.000 2.520 67 N HA -0.118 4.622 4.740 -0.000 0.000 0.185 67 N C 1.429 176.956 175.510 0.028 0.000 1.068 67 N CA 0.901 53.963 53.050 0.020 0.000 0.911 67 N CB -0.013 38.495 38.487 0.034 0.000 0.961 67 N HN 0.431 nan 8.380 nan 0.000 0.446 68 Q N -0.053 119.783 119.800 0.059 0.000 2.172 68 Q HA 0.018 4.358 4.340 -0.000 0.000 0.200 68 Q C 1.576 177.569 176.000 -0.011 0.000 0.964 68 Q CA 0.424 56.303 55.803 0.125 0.000 0.855 68 Q CB 0.016 28.916 28.738 0.270 0.000 0.918 68 Q HN 0.131 nan 8.270 nan 0.000 0.444 69 L N 0.785 121.868 121.223 -0.234 0.000 2.034 69 L HA -0.272 4.068 4.340 -0.000 0.000 0.217 69 L C 2.364 178.989 176.870 -0.410 0.000 1.077 69 L CA 2.335 56.804 54.840 -0.619 0.000 0.769 69 L CB -1.088 40.761 42.059 -0.351 0.000 0.890 69 L HN 0.270 nan 8.230 nan 0.000 0.435 70 S N -1.945 113.657 115.700 -0.164 0.000 2.603 70 S HA -0.035 4.435 4.470 -0.000 0.000 0.229 70 S C 1.338 175.940 174.600 0.004 0.000 0.972 70 S CA 0.595 58.750 58.200 -0.075 0.000 0.935 70 S CB -0.213 62.960 63.200 -0.044 0.000 0.769 70 S HN 0.497 nan 8.310 nan 0.000 0.536 71 E N -0.335 119.902 120.200 0.062 0.000 2.511 71 E HA 0.158 4.508 4.350 -0.000 0.000 0.209 71 E C 0.660 177.445 176.600 0.308 0.000 0.986 71 E CA -0.079 56.438 56.400 0.195 0.000 0.974 71 E CB -0.244 29.577 29.700 0.202 0.000 1.030 71 E HN 0.461 nan 8.360 nan 0.000 0.490 72 Y N 2.471 122.823 120.300 0.087 0.000 2.081 72 Y HA -0.212 4.338 4.550 -0.000 0.000 0.280 72 Y C 2.092 178.032 175.900 0.067 0.000 1.163 72 Y CA 1.051 59.192 58.100 0.069 0.000 1.135 72 Y CB -0.850 37.644 38.460 0.057 0.000 0.970 72 Y HN 0.106 nan 8.280 nan 0.000 0.498 73 N N -1.160 117.695 118.700 0.258 0.000 2.244 73 N HA -0.191 4.549 4.740 -0.000 0.000 0.183 73 N C 1.832 177.440 175.510 0.163 0.000 1.016 73 N CA 1.072 54.223 53.050 0.167 0.000 0.866 73 N CB -0.850 37.718 38.487 0.136 0.000 0.980 73 N HN 0.407 nan 8.380 nan 0.000 0.430 74 Y N 1.615 121.958 120.300 0.071 0.000 2.163 74 Y HA -0.032 4.518 4.550 -0.000 0.000 0.288 74 Y C 2.108 178.033 175.900 0.042 0.000 1.136 74 Y CA 1.118 59.247 58.100 0.049 0.000 1.147 74 Y CB -0.489 37.997 38.460 0.044 0.000 0.987 74 Y HN -0.062 nan 8.280 nan 0.000 0.509 75 I N -0.305 120.237 120.570 -0.046 0.000 2.163 75 I HA -0.374 3.796 4.170 -0.000 0.000 0.243 75 I C 2.441 178.475 176.117 -0.138 0.000 1.085 75 I CA 1.549 62.762 61.300 -0.145 0.000 1.347 75 I CB -0.603 37.379 38.000 -0.029 0.000 1.044 75 I HN 0.228 nan 8.210 nan 0.000 0.408 76 L N 0.427 121.617 121.223 -0.054 0.000 2.013 76 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 76 L C 2.831 179.663 176.870 -0.063 0.000 1.073 76 L CA 1.988 56.802 54.840 -0.044 0.000 0.753 76 L CB -0.874 41.184 42.059 -0.002 0.000 0.890 76 L HN 0.419 nan 8.230 nan 0.000 0.432 77 S N -0.033 115.630 115.700 -0.061 0.000 2.440 77 S HA -0.153 4.317 4.470 -0.000 0.000 0.238 77 S C 1.859 176.388 174.600 -0.117 0.000 1.010 77 S CA 0.959 59.124 58.200 -0.058 0.000 0.972 77 S CB -0.633 62.568 63.200 0.001 0.000 0.774 77 S HN 0.413 nan 8.310 nan 0.000 0.501 78 L N 0.449 121.540 121.223 -0.221 0.000 2.376 78 L HA 0.147 4.487 4.340 -0.000 0.000 0.219 78 L C 0.838 177.637 176.870 -0.120 0.000 1.133 78 L CA 0.409 55.123 54.840 -0.210 0.000 0.816 78 L CB -0.664 41.206 42.059 -0.315 0.000 0.933 78 L HN 0.261 nan 8.230 nan 0.000 0.449 79 K N -0.232 120.109 120.400 -0.098 0.000 3.311 79 K HA -0.169 4.151 4.320 -0.000 0.000 0.270 79 K C -2.154 174.407 176.600 -0.065 0.000 0.927 79 K CA -0.189 56.058 56.287 -0.066 0.000 0.706 79 K CB -1.527 30.945 32.500 -0.047 0.000 1.418 79 K HN 0.308 nan 8.250 nan 0.000 0.459 80 P HA 0.003 nan 4.420 nan 0.000 0.274 80 P C 0.268 177.534 177.300 -0.058 0.000 1.246 80 P CA -0.192 62.868 63.100 -0.067 0.000 0.795 80 P CB 0.732 32.385 31.700 -0.079 0.000 1.006 81 K N 0.027 120.393 120.400 -0.057 0.000 2.148 81 K HA -0.048 4.272 4.320 -0.000 0.000 0.204 81 K C 1.309 177.871 176.600 -0.063 0.000 1.050 81 K CA 1.057 57.310 56.287 -0.057 0.000 0.942 81 K CB 0.152 32.615 32.500 -0.061 0.000 0.724 81 K HN 0.413 nan 8.250 nan 0.000 0.446 82 R N 0.222 120.676 120.500 -0.076 0.000 2.643 82 R HA 0.295 4.635 4.340 -0.000 0.000 0.269 82 R C -1.970 174.283 176.300 -0.078 0.000 1.037 82 R CA -0.470 55.584 56.100 -0.077 0.000 0.894 82 R CB 1.991 32.219 30.300 -0.121 0.000 1.238 82 R HN -0.190 nan 8.270 nan 0.000 0.459 83 V N 5.449 125.331 119.914 -0.052 0.000 2.487 83 V HA 0.459 4.579 4.120 -0.000 0.000 0.298 83 V C -0.105 175.926 176.094 -0.106 0.000 1.028 83 V CA -0.682 61.549 62.300 -0.114 0.000 0.860 83 V CB 1.773 33.512 31.823 -0.140 0.000 0.991 83 V HN 0.626 nan 8.190 nan 0.000 0.427 84 I N 4.858 125.318 120.570 -0.183 0.000 2.315 84 I HA 0.377 4.547 4.170 -0.000 0.000 0.291 84 I C -0.703 175.227 176.117 -0.312 0.000 1.006 84 I CA -0.145 61.086 61.300 -0.115 0.000 1.265 84 I CB 0.992 38.960 38.000 -0.053 0.000 1.387 84 I HN 0.464 nan 8.210 nan 0.000 0.475 85 F N 5.559 125.452 119.950 -0.094 0.000 2.406 85 F HA 0.258 4.785 4.527 0.000 0.000 0.358 85 F C 0.948 176.674 175.800 -0.123 0.000 1.161 85 F CA -0.564 57.371 58.000 -0.108 0.000 1.185 85 F CB -0.196 38.760 39.000 -0.073 0.000 1.421 85 F HN 0.466 nan 8.300 nan 0.000 0.576 86 N N 3.694 122.304 118.700 -0.150 0.000 2.371 86 N HA 0.115 4.855 4.740 -0.000 0.000 0.243 86 N C -2.495 172.982 175.510 -0.055 0.000 1.287 86 N CA -1.249 51.716 53.050 -0.141 0.000 0.911 86 N CB 0.252 38.506 38.487 -0.389 0.000 1.142 86 N HN 0.119 nan 8.380 nan 0.000 0.451 87 P HA -0.021 nan 4.420 nan 0.000 0.260 87 P C 0.744 178.026 177.300 -0.030 0.000 1.172 87 P CA 1.036 64.118 63.100 -0.030 0.000 0.760 87 P CB 0.083 31.744 31.700 -0.064 0.000 0.773 88 G N 2.570 111.368 108.800 -0.004 0.000 2.176 88 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.253 88 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.253 88 G C 0.787 175.709 174.900 0.037 0.000 0.979 88 G CA 0.539 45.645 45.100 0.009 0.000 0.641 88 G HN 0.624 nan 8.290 nan 0.000 0.530 89 T N -1.568 113.019 114.554 0.054 0.000 3.069 89 T HA 0.449 4.799 4.350 -0.000 0.000 0.252 89 T C 0.606 175.454 174.700 0.246 0.000 1.053 89 T CA 0.685 62.848 62.100 0.106 0.000 0.964 89 T CB 0.501 69.380 68.868 0.019 0.000 1.005 89 T HN 0.334 nan 8.240 nan 0.000 0.532 90 E N 3.058 123.360 120.200 0.169 0.000 2.502 90 E HA 0.300 4.650 4.350 -0.000 0.000 0.261 90 E C -0.063 176.557 176.600 0.033 0.000 0.974 90 E CA 0.360 56.806 56.400 0.076 0.000 0.936 90 E CB 0.136 29.823 29.700 -0.023 0.000 0.926 90 E HN 0.372 nan 8.360 nan 0.000 0.459 91 N N 2.230 120.862 118.700 -0.114 0.000 2.664 91 N HA 0.004 4.744 4.740 -0.000 0.000 0.268 91 N C -0.152 175.253 175.510 -0.175 0.000 1.222 91 N CA -0.237 52.794 53.050 -0.031 0.000 0.805 91 N CB 0.803 39.400 38.487 0.184 0.000 1.399 91 N HN 0.562 nan 8.380 nan 0.000 0.547 92 E N 2.018 122.140 120.200 -0.131 0.000 2.077 92 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 92 E C 1.088 177.616 176.600 -0.120 0.000 0.989 92 E CA 1.305 57.613 56.400 -0.152 0.000 0.800 92 E CB 0.190 29.831 29.700 -0.099 0.000 0.746 92 E HN 0.742 nan 8.360 nan 0.000 0.452 93 E N 0.157 120.327 120.200 -0.050 0.000 2.058 93 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 93 E C 2.183 178.717 176.600 -0.110 0.000 0.997 93 E CA 1.343 57.727 56.400 -0.027 0.000 0.801 93 E CB -0.171 29.573 29.700 0.073 0.000 0.746 93 E HN 0.309 nan 8.360 nan 0.000 0.450 94 L N 1.436 122.577 121.223 -0.135 0.000 2.056 94 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 94 L C 1.920 178.696 176.870 -0.155 0.000 1.078 94 L CA 1.880 56.550 54.840 -0.282 0.000 0.749 94 L CB -0.416 41.542 42.059 -0.168 0.000 0.901 94 L HN 0.152 nan 8.230 nan 0.000 0.433 95 E N -0.292 119.771 120.200 -0.228 0.000 2.086 95 E HA -0.295 4.054 4.350 -0.000 0.000 0.200 95 E C 2.042 178.557 176.600 -0.142 0.000 1.012 95 E CA 2.015 58.261 56.400 -0.256 0.000 0.812 95 E CB -0.242 29.206 29.700 -0.419 0.000 0.743 95 E HN 0.632 nan 8.360 nan 0.000 0.453 96 E N 0.391 120.512 120.200 -0.133 0.000 2.072 96 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 96 E C 2.216 178.766 176.600 -0.083 0.000 0.985 96 E CA 0.764 57.108 56.400 -0.092 0.000 0.801 96 E CB -0.096 29.560 29.700 -0.075 0.000 0.750 96 E HN 0.283 nan 8.360 nan 0.000 0.452 97 I N 1.054 121.559 120.570 -0.110 0.000 2.226 97 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 97 I C 2.331 178.395 176.117 -0.088 0.000 1.100 97 I CA 1.015 62.250 61.300 -0.108 0.000 1.374 97 I CB -0.211 37.677 38.000 -0.186 0.000 1.057 97 I HN 0.118 nan 8.210 nan 0.000 0.413 98 L N 0.332 121.502 121.223 -0.088 0.000 1.970 98 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 98 L C 2.861 179.707 176.870 -0.039 0.000 1.071 98 L CA 2.028 56.840 54.840 -0.048 0.000 0.751 98 L CB -0.794 41.265 42.059 0.001 0.000 0.889 98 L HN 0.356 nan 8.230 nan 0.000 0.432 99 S N -0.931 114.744 115.700 -0.042 0.000 2.382 99 S HA -0.230 4.240 4.470 -0.000 0.000 0.228 99 S C 1.777 176.355 174.600 -0.036 0.000 1.027 99 S CA 1.238 59.416 58.200 -0.038 0.000 0.991 99 S CB -0.464 62.709 63.200 -0.046 0.000 0.823 99 S HN 0.406 nan 8.310 nan 0.000 0.469 100 E N 1.569 121.746 120.200 -0.039 0.000 2.118 100 E HA -0.085 4.265 4.350 -0.000 0.000 0.195 100 E C 1.071 177.655 176.600 -0.027 0.000 0.992 100 E CA 1.025 57.406 56.400 -0.031 0.000 0.804 100 E CB -0.164 29.517 29.700 -0.032 0.000 0.741 100 E HN 0.573 nan 8.360 nan 0.000 0.458 101 N N -0.499 118.183 118.700 -0.030 0.000 2.322 101 N HA 0.025 4.765 4.740 -0.000 0.000 0.216 101 N C 0.380 175.874 175.510 -0.026 0.000 1.144 101 N CA 0.663 53.697 53.050 -0.026 0.000 0.830 101 N CB 1.254 39.724 38.487 -0.027 0.000 1.034 101 N HN 0.215 nan 8.380 nan 0.000 0.484 102 G N 1.357 110.142 108.800 -0.026 0.000 2.179 102 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.257 102 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.257 102 G C 0.022 174.905 174.900 -0.028 0.000 1.010 102 G CA 0.034 45.119 45.100 -0.025 0.000 0.736 102 G HN 0.359 nan 8.290 nan 0.000 0.513 103 I N 0.367 120.920 120.570 -0.029 0.000 2.354 103 I HA 0.299 4.469 4.170 -0.000 0.000 0.292 103 I C 0.557 176.663 176.117 -0.018 0.000 0.989 103 I CA -0.689 60.594 61.300 -0.028 0.000 1.188 103 I CB 1.709 39.691 38.000 -0.031 0.000 1.342 103 I HN 0.147 nan 8.210 nan 0.000 0.457 104 E N 8.648 128.836 120.200 -0.021 0.000 2.129 104 E HA 0.222 4.572 4.350 -0.000 0.000 0.283 104 E C -2.311 174.302 176.600 0.021 0.000 1.080 104 E CA -1.791 54.600 56.400 -0.014 0.000 0.867 104 E CB 0.840 30.522 29.700 -0.029 0.000 1.056 104 E HN 0.213 nan 8.360 nan 0.000 0.404 105 P HA 0.110 nan 4.420 nan 0.000 0.285 105 P C -0.979 176.372 177.300 0.084 0.000 1.259 105 P CA -0.333 62.848 63.100 0.136 0.000 0.794 105 P CB 1.285 33.000 31.700 0.024 0.000 0.940 106 V N 5.341 125.354 119.914 0.165 0.000 2.525 106 V HA 0.304 4.424 4.120 -0.000 0.000 0.299 106 V C 0.238 176.423 176.094 0.152 0.000 1.034 106 V CA -0.567 61.786 62.300 0.088 0.000 0.863 106 V CB 1.735 33.576 31.823 0.030 0.000 0.999 106 V HN 0.382 nan 8.190 nan 0.000 0.423 107 I N 4.734 125.348 120.570 0.073 0.000 2.312 107 I HA 0.756 4.926 4.170 -0.000 0.000 0.291 107 I C 0.789 176.939 176.117 0.055 0.000 1.031 107 I CA 0.807 62.152 61.300 0.075 0.000 1.293 107 I CB 1.167 39.165 38.000 -0.002 0.000 1.403 107 I HN 0.809 nan 8.210 nan 0.000 0.484 108 G N 4.088 112.927 108.800 0.065 0.000 2.441 108 G HA2 0.306 4.266 3.960 -0.000 0.000 0.294 108 G HA3 0.306 4.266 3.960 -0.000 0.000 0.294 108 G C -1.930 173.006 174.900 0.060 0.000 1.393 108 G CA -0.662 44.471 45.100 0.053 0.000 0.796 108 G HN 0.561 nan 8.290 nan 0.000 0.494 109 C N 0.885 120.231 119.300 0.076 0.000 2.285 109 C HA 0.641 5.100 4.460 -0.000 0.000 0.335 109 C C 2.185 177.253 174.990 0.131 0.000 1.267 109 C CA 0.578 59.663 59.018 0.111 0.000 1.762 109 C CB -0.210 27.610 27.740 0.133 0.000 2.365 109 C HN 0.823 nan 8.230 nan 0.000 0.527 110 T N 5.143 119.791 114.554 0.158 0.000 2.685 110 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 110 T C 1.738 176.481 174.700 0.070 0.000 1.034 110 T CA 2.198 64.391 62.100 0.156 0.000 1.149 110 T CB -0.186 68.794 68.868 0.187 0.000 0.860 110 T HN 0.777 nan 8.240 nan 0.000 0.449 111 L N 0.533 121.814 121.223 0.096 0.000 2.017 111 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 111 L C 1.629 178.523 176.870 0.040 0.000 1.073 111 L CA 0.586 55.449 54.840 0.038 0.000 0.745 111 L CB -1.040 41.054 42.059 0.060 0.000 0.894 111 L HN 0.124 nan 8.230 nan 0.000 0.432 115 S N 0.620 116.309 115.700 -0.019 0.000 2.387 115 S HA -0.014 4.456 4.470 -0.000 0.000 0.226 115 S C 1.797 176.429 174.600 0.054 0.000 1.026 115 S CA 1.429 59.660 58.200 0.052 0.000 0.972 115 S CB 0.090 63.323 63.200 0.055 0.000 0.814 115 S HN 0.403 nan 8.310 nan 0.000 0.477 116 A N -0.131 122.716 122.820 0.045 0.000 2.119 116 A HA 0.433 4.753 4.320 -0.000 0.000 0.216 116 A C 1.737 179.352 177.584 0.051 0.000 1.152 116 A CA 1.081 53.146 52.037 0.047 0.000 0.708 116 A CB -1.087 17.940 19.000 0.045 0.000 0.805 116 A HN 1.424 nan 8.150 nan 0.000 0.460 117 G N -1.384 107.451 108.800 0.057 0.000 2.136 117 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.242 117 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.242 117 G C 0.763 175.705 174.900 0.070 0.000 0.989 117 G CA 1.325 46.466 45.100 0.069 0.000 0.682 117 G HN 1.341 nan 8.290 nan 0.000 0.522 118 T N -2.621 111.976 114.554 0.072 0.000 3.054 118 T HA 0.523 4.873 4.350 -0.000 0.000 0.255 118 T C 1.075 175.810 174.700 0.058 0.000 1.035 118 T CA 0.254 62.386 62.100 0.053 0.000 0.941 118 T CB 0.283 69.172 68.868 0.036 0.000 1.026 118 T HN 0.595 nan 8.240 nan 0.000 0.533 119 F N 0.000 119.922 119.950 -0.046 0.000 2.286 119 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 119 F CA 0.000 57.955 58.000 -0.076 0.000 1.383 119 F CB 0.000 38.912 39.000 -0.147 0.000 1.145 119 F HN 0.000 nan 8.300 nan 0.000 0.574