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 2gyb_1_K DATA FIRST_RESID 12 DATA SEQUENCE RKQVSDGVAH IHASFNNTIV TITDRQGNAL GWATAGGSGF RGSRKSTPFA DATA SEQUENCE AQVAAERCAD AVKEYGIKNL EVMVKGPGPG RESTIRALNA AGFRITNITD DATA SEQUENCE VTPIPHNGCR PPKKRR 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 12 R HA 0.000 nan 4.340 nan 0.000 0.208 12 R C 0.000 176.274 176.300 -0.043 0.000 0.893 12 R CA 0.000 56.016 56.100 -0.141 0.000 0.921 12 R CB 0.000 30.239 30.300 -0.102 0.000 0.687 13 K N 1.372 121.780 120.400 0.014 0.000 2.438 13 K HA 0.054 4.374 4.320 0.000 0.000 0.206 13 K C -0.457 176.186 176.600 0.073 0.000 1.081 13 K CA 0.330 56.651 56.287 0.057 0.000 1.053 13 K CB 0.524 33.081 32.500 0.096 0.000 0.908 13 K HN 0.507 nan 8.250 nan 0.000 0.556 14 Q N 0.105 119.953 119.800 0.081 0.000 2.383 14 Q HA -0.147 4.193 4.340 0.000 0.000 0.359 14 Q C -0.025 176.025 176.000 0.082 0.000 1.291 14 Q CA 0.391 56.242 55.803 0.079 0.000 1.076 14 Q CB -1.991 26.770 28.738 0.038 0.000 1.193 14 Q HN 0.052 nan 8.270 nan 0.000 0.302 15 V N 1.485 121.468 119.914 0.115 0.000 2.667 15 V HA -0.271 3.849 4.120 0.000 0.000 0.252 15 V C 2.003 178.137 176.094 0.066 0.000 1.065 15 V CA 1.554 63.907 62.300 0.088 0.000 1.083 15 V CB -0.676 31.204 31.823 0.095 0.000 0.692 15 V HN 1.263 nan 8.190 nan 0.000 0.468 16 S N -1.372 114.368 115.700 0.067 0.000 2.314 16 S HA -0.334 4.136 4.470 0.000 0.000 0.232 16 S C 0.270 174.899 174.600 0.049 0.000 1.223 16 S CA 1.706 59.929 58.200 0.039 0.000 1.673 16 S CB -1.404 61.810 63.200 0.023 0.000 2.201 16 S HN 0.768 nan 8.310 nan 0.000 0.619 17 D N 0.111 120.547 120.400 0.060 0.000 2.836 17 D HA 0.575 5.215 4.640 0.000 0.000 0.215 17 D C -0.017 176.310 176.300 0.045 0.000 1.255 17 D CA 0.523 54.560 54.000 0.060 0.000 0.822 17 D CB 1.250 42.073 40.800 0.038 0.000 1.656 17 D HN 0.668 nan 8.370 nan 0.000 0.511 18 G N 0.791 109.611 108.800 0.033 0.000 2.793 18 G HA2 0.562 4.522 3.960 0.000 0.000 0.248 18 G HA3 0.562 4.522 3.960 0.000 0.000 0.248 18 G C -1.401 173.466 174.900 -0.056 0.000 1.198 18 G CA -0.176 44.919 45.100 -0.009 0.000 0.865 18 G HN 0.395 nan 8.290 nan 0.000 0.534 19 V N 0.182 120.021 119.914 -0.124 0.000 2.864 19 V HA 0.766 4.886 4.120 0.000 0.000 0.314 19 V C -0.114 175.789 176.094 -0.319 0.000 1.073 19 V CA -0.347 61.811 62.300 -0.236 0.000 0.956 19 V CB 1.738 33.355 31.823 -0.343 0.000 1.023 19 V HN 1.378 nan 8.190 nan 0.000 0.435 20 A N 2.334 124.962 122.820 -0.321 0.000 2.536 20 A HA 0.558 4.878 4.320 0.000 0.000 0.329 20 A C -0.319 177.132 177.584 -0.221 0.000 1.321 20 A CA -0.537 51.344 52.037 -0.259 0.000 0.804 20 A CB -0.187 18.695 19.000 -0.196 0.000 1.126 20 A HN 0.859 nan 8.150 nan 0.000 0.480 21 H N 2.377 121.426 119.070 -0.036 0.000 2.803 21 H HA 0.200 4.756 4.556 0.000 0.000 0.330 21 H C -0.290 175.038 175.328 -0.000 0.000 1.057 21 H CA 0.042 56.081 56.048 -0.015 0.000 1.458 21 H CB 1.004 30.758 29.762 -0.014 0.000 1.470 21 H HN 0.385 nan 8.280 nan 0.000 0.560 22 I N 3.991 124.643 120.570 0.137 0.000 2.537 22 I HA -0.023 4.147 4.170 0.000 0.000 0.276 22 I C 0.337 176.518 176.117 0.107 0.000 1.063 22 I CA -0.546 60.804 61.300 0.083 0.000 1.144 22 I CB 0.127 38.140 38.000 0.022 0.000 1.252 22 I HN 0.558 nan 8.210 nan 0.000 0.480 23 H N 5.652 124.734 119.070 0.021 0.000 3.092 23 H HA 0.569 5.125 4.556 0.000 0.000 0.263 23 H C 0.097 175.427 175.328 0.003 0.000 1.611 23 H CA -0.224 55.828 56.048 0.007 0.000 1.457 23 H CB 0.386 30.146 29.762 -0.003 0.000 1.731 23 H HN 0.647 nan 8.280 nan 0.000 0.532 24 A N 3.757 126.447 122.820 -0.216 0.000 2.354 24 A HA 0.592 4.912 4.320 0.000 0.000 0.269 24 A C -0.237 177.157 177.584 -0.317 0.000 1.109 24 A CA 0.163 52.063 52.037 -0.227 0.000 0.800 24 A CB 0.233 19.146 19.000 -0.144 0.000 1.045 24 A HN 0.819 nan 8.150 nan 0.000 0.489 25 S N 0.372 115.931 115.700 -0.235 0.000 2.588 25 S HA 0.574 5.044 4.470 0.000 0.000 0.269 25 S C -0.155 174.429 174.600 -0.028 0.000 1.157 25 S CA -0.553 57.589 58.200 -0.096 0.000 0.824 25 S CB 0.220 63.342 63.200 -0.129 0.000 1.126 25 S HN 0.390 nan 8.310 nan 0.000 0.464 26 F N 1.746 121.656 119.950 -0.067 0.000 2.451 26 F HA 0.064 4.591 4.527 0.000 0.000 0.299 26 F C 2.230 178.015 175.800 -0.025 0.000 1.101 26 F CA 0.749 58.727 58.000 -0.037 0.000 1.436 26 F CB -0.583 38.402 39.000 -0.024 0.000 1.074 26 F HN 0.542 nan 8.300 nan 0.000 0.553 27 N N -0.117 118.676 118.700 0.154 0.000 2.197 27 N HA -0.049 4.691 4.740 0.000 0.000 0.184 27 N C 0.157 175.695 175.510 0.047 0.000 1.030 27 N CA 0.999 54.104 53.050 0.092 0.000 0.851 27 N CB -0.267 38.270 38.487 0.082 0.000 1.003 27 N HN 0.261 nan 8.380 nan 0.000 0.430 28 N N -0.829 117.880 118.700 0.016 0.000 3.997 28 N HA -0.038 4.702 4.740 0.000 0.000 0.209 28 N C -1.695 173.794 175.510 -0.035 0.000 1.108 28 N CA -0.242 52.799 53.050 -0.014 0.000 1.020 28 N CB 0.642 39.136 38.487 0.011 0.000 1.628 28 N HN 0.013 nan 8.380 nan 0.000 0.588 29 T N 1.198 115.716 114.554 -0.061 0.000 2.856 29 T HA 0.554 4.904 4.350 0.000 0.000 0.292 29 T C 0.062 174.767 174.700 0.009 0.000 0.980 29 T CA -0.639 61.427 62.100 -0.057 0.000 1.091 29 T CB 0.678 69.498 68.868 -0.080 0.000 0.936 29 T HN 0.484 nan 8.240 nan 0.000 0.503 30 I N 3.684 124.301 120.570 0.078 0.000 2.466 30 I HA 0.504 4.674 4.170 0.000 0.000 0.289 30 I C -1.115 175.088 176.117 0.142 0.000 1.026 30 I CA -1.142 60.245 61.300 0.145 0.000 1.078 30 I CB 1.753 39.877 38.000 0.208 0.000 1.249 30 I HN 0.579 nan 8.210 nan 0.000 0.429 31 V N 6.499 126.489 119.914 0.128 0.000 2.532 31 V HA 0.605 4.725 4.120 0.000 0.000 0.295 31 V C 0.006 176.199 176.094 0.165 0.000 1.041 31 V CA -0.329 62.030 62.300 0.097 0.000 0.926 31 V CB 1.844 33.675 31.823 0.013 0.000 0.992 31 V HN 0.835 nan 8.190 nan 0.000 0.457 32 T N 5.144 119.776 114.554 0.130 0.000 3.176 32 T HA 0.394 4.744 4.350 0.000 0.000 0.337 32 T C -0.422 174.318 174.700 0.066 0.000 0.957 32 T CA -0.320 61.871 62.100 0.152 0.000 1.092 32 T CB 0.295 69.242 68.868 0.131 0.000 1.018 32 T HN 0.287 nan 8.240 nan 0.000 0.473 33 I N 2.565 123.124 120.570 -0.020 0.000 2.779 33 I HA 0.486 4.656 4.170 0.000 0.000 0.285 33 I C 1.032 177.100 176.117 -0.082 0.000 1.134 33 I CA 0.339 61.569 61.300 -0.115 0.000 1.398 33 I CB 1.055 38.934 38.000 -0.202 0.000 1.404 33 I HN 0.578 nan 8.210 nan 0.000 0.587 34 T N 3.404 117.896 114.554 -0.103 0.000 2.671 34 T HA 0.327 4.677 4.350 0.000 0.000 0.300 34 T C -0.953 173.715 174.700 -0.053 0.000 1.238 34 T CA -0.668 61.398 62.100 -0.057 0.000 1.020 34 T CB 1.515 70.390 68.868 0.011 0.000 1.503 34 T HN 0.722 nan 8.240 nan 0.000 0.497 35 D N 0.354 120.744 120.400 -0.015 0.000 2.539 35 D HA 0.370 5.010 4.640 0.000 0.000 0.280 35 D C 1.108 177.408 176.300 -0.001 0.000 1.208 35 D CA -0.606 53.394 54.000 0.001 0.000 1.088 35 D CB 0.702 41.515 40.800 0.023 0.000 1.149 35 D HN 0.589 nan 8.370 nan 0.000 0.596 36 R N -1.080 119.425 120.500 0.009 0.000 2.090 36 R HA -0.127 4.213 4.340 0.000 0.000 0.228 36 R C 2.226 178.536 176.300 0.018 0.000 1.110 36 R CA 1.237 57.343 56.100 0.009 0.000 0.973 36 R CB -0.298 30.009 30.300 0.012 0.000 0.869 36 R HN 0.429 nan 8.270 nan 0.000 0.440 37 Q N -0.226 119.587 119.800 0.022 0.000 2.046 37 Q HA -0.104 4.236 4.340 0.000 0.000 0.200 37 Q C 1.188 177.208 176.000 0.033 0.000 0.975 37 Q CA 2.302 58.120 55.803 0.024 0.000 0.836 37 Q CB 0.083 28.835 28.738 0.023 0.000 0.896 37 Q HN 0.440 nan 8.270 nan 0.000 0.428 38 G N -1.326 107.498 108.800 0.040 0.000 2.672 38 G HA2 -0.170 3.790 3.960 0.000 0.000 0.197 38 G HA3 -0.170 3.790 3.960 0.000 0.000 0.197 38 G C -0.594 174.337 174.900 0.051 0.000 0.995 38 G CA -0.202 44.938 45.100 0.066 0.000 0.754 38 G HN 0.313 nan 8.290 nan 0.000 0.505 39 N N 2.071 120.791 118.700 0.032 0.000 2.406 39 N HA 0.513 5.253 4.740 0.000 0.000 0.274 39 N C 0.515 176.039 175.510 0.024 0.000 1.249 39 N CA 0.856 53.922 53.050 0.026 0.000 0.951 39 N CB 1.211 39.717 38.487 0.031 0.000 1.241 39 N HN 0.695 nan 8.380 nan 0.000 0.485 40 A N 2.945 125.777 122.820 0.020 0.000 2.545 40 A HA 0.019 4.339 4.320 0.000 0.000 0.253 40 A C 1.137 178.720 177.584 -0.002 0.000 1.074 40 A CA -0.189 51.855 52.037 0.012 0.000 0.760 40 A CB 0.030 19.039 19.000 0.014 0.000 1.005 40 A HN 0.631 nan 8.150 nan 0.000 0.506 41 L N 2.529 123.700 121.223 -0.088 0.000 2.162 41 L HA 0.177 4.517 4.340 0.000 0.000 0.205 41 L C 1.330 178.050 176.870 -0.250 0.000 1.086 41 L CA 1.968 56.671 54.840 -0.228 0.000 0.778 41 L CB -1.764 39.935 42.059 -0.600 0.000 0.928 41 L HN 0.847 nan 8.230 nan 0.000 0.446 42 G N -2.114 106.588 108.800 -0.165 0.000 2.623 42 G HA2 0.500 4.460 3.960 0.000 0.000 0.290 42 G HA3 0.500 4.460 3.960 0.000 0.000 0.290 42 G C -1.983 173.024 174.900 0.179 0.000 1.437 42 G CA -0.309 44.803 45.100 0.021 0.000 0.798 42 G HN 0.075 nan 8.290 nan 0.000 0.488 43 W N -1.223 120.039 121.300 -0.063 0.000 2.962 43 W HA 0.879 5.539 4.660 0.000 0.000 0.405 43 W C -0.876 175.619 176.519 -0.039 0.000 1.121 43 W CA -1.077 56.236 57.345 -0.054 0.000 1.164 43 W CB 1.058 30.498 29.460 -0.033 0.000 1.489 43 W HN 1.712 nan 8.180 nan 0.000 0.599 44 A N 0.553 123.320 122.820 -0.087 0.000 2.583 44 A HA 0.758 5.078 4.320 0.000 0.000 0.292 44 A C -1.317 176.234 177.584 -0.054 0.000 1.045 44 A CA -0.373 51.456 52.037 -0.347 0.000 0.672 44 A CB 1.243 20.107 19.000 -0.228 0.000 1.283 44 A HN 0.734 nan 8.150 nan 0.000 0.419 45 T N -0.178 114.298 114.554 -0.130 0.000 2.821 45 T HA 0.612 4.962 4.350 0.000 0.000 0.306 45 T C 1.292 175.946 174.700 -0.076 0.000 1.313 45 T CA 0.097 62.204 62.100 0.011 0.000 1.012 45 T CB 1.452 70.448 68.868 0.214 0.000 1.298 45 T HN 1.890 nan 8.240 nan 0.000 0.502 46 A N 1.107 123.869 122.820 -0.097 0.000 1.869 46 A HA -0.006 4.314 4.320 0.000 0.000 0.218 46 A C 2.379 179.937 177.584 -0.044 0.000 1.203 46 A CA 2.700 54.607 52.037 -0.216 0.000 0.638 46 A CB -1.586 17.288 19.000 -0.211 0.000 0.831 46 A HN 1.074 nan 8.150 nan 0.000 0.450 47 G N -1.069 107.761 108.800 0.050 0.000 2.462 47 G HA2 0.014 3.974 3.960 0.000 0.000 0.220 47 G HA3 0.014 3.974 3.960 0.000 0.000 0.220 47 G C 1.437 176.382 174.900 0.075 0.000 1.121 47 G CA 1.277 46.445 45.100 0.113 0.000 0.758 47 G HN 0.873 nan 8.290 nan 0.000 0.559 48 G N 0.200 108.999 108.800 -0.002 0.000 2.498 48 G HA2 -0.042 3.918 3.960 0.000 0.000 0.219 48 G HA3 -0.042 3.918 3.960 0.000 0.000 0.219 48 G C 1.819 176.690 174.900 -0.048 0.000 1.119 48 G CA 1.173 46.218 45.100 -0.092 0.000 0.766 48 G HN 0.428 nan 8.290 nan 0.000 0.552 49 S N -0.602 115.120 115.700 0.037 0.000 2.558 49 S HA 0.352 4.822 4.470 0.000 0.000 0.217 49 S C 1.810 176.515 174.600 0.175 0.000 0.975 49 S CA 0.834 59.103 58.200 0.115 0.000 0.912 49 S CB 0.287 63.586 63.200 0.164 0.000 0.776 49 S HN 1.043 nan 8.310 nan 0.000 0.526 50 G N 0.820 109.717 108.800 0.162 0.000 2.231 50 G HA2 -0.190 3.770 3.960 0.000 0.000 0.206 50 G HA3 -0.190 3.770 3.960 0.000 0.000 0.206 50 G C -0.040 174.884 174.900 0.039 0.000 0.996 50 G CA -0.764 44.366 45.100 0.049 0.000 0.645 50 G HN 0.360 nan 8.290 nan 0.000 0.498 51 F N 2.525 122.461 119.950 -0.023 0.000 2.529 51 F HA 0.505 5.032 4.527 -0.000 0.000 0.365 51 F C 2.005 177.813 175.800 0.013 0.000 1.102 51 F CA -0.413 57.588 58.000 0.001 0.000 1.271 51 F CB 0.532 39.529 39.000 -0.006 0.000 1.120 51 F HN -0.085 nan 8.300 nan 0.000 0.579 52 R N 2.177 122.772 120.500 0.160 0.000 2.127 52 R HA 0.028 4.368 4.340 0.000 0.000 0.219 52 R C 1.632 178.007 176.300 0.126 0.000 1.133 52 R CA 1.533 57.699 56.100 0.109 0.000 0.890 52 R CB -1.091 29.254 30.300 0.075 0.000 0.804 52 R HN 0.903 nan 8.270 nan 0.000 0.443 53 G N -1.763 107.113 108.800 0.127 0.000 4.225 53 G HA2 -0.104 3.856 3.960 0.000 0.000 0.177 53 G HA3 -0.104 3.856 3.960 0.000 0.000 0.177 53 G C 0.841 175.802 174.900 0.102 0.000 0.949 53 G CA 0.442 45.606 45.100 0.107 0.000 0.796 53 G HN 0.362 nan 8.290 nan 0.000 0.504 54 S N 0.141 115.908 115.700 0.113 0.000 2.425 54 S HA 0.108 4.578 4.470 0.000 0.000 0.225 54 S C 1.865 176.543 174.600 0.130 0.000 1.024 54 S CA 0.788 59.050 58.200 0.102 0.000 0.951 54 S CB -0.005 63.247 63.200 0.086 0.000 0.796 54 S HN 0.295 nan 8.310 nan 0.000 0.498 55 R N 0.697 121.319 120.500 0.203 0.000 2.552 55 R HA 0.272 4.612 4.340 0.000 0.000 0.314 55 R C 1.600 178.026 176.300 0.210 0.000 1.041 55 R CA -0.045 56.224 56.100 0.283 0.000 1.076 55 R CB 0.327 30.913 30.300 0.477 0.000 1.290 55 R HN 0.508 nan 8.270 nan 0.000 0.563 56 K N -0.533 119.927 120.400 0.100 0.000 2.202 56 K HA 0.049 4.370 4.320 0.000 0.000 0.201 56 K C 1.684 178.252 176.600 -0.052 0.000 1.051 56 K CA 1.155 57.421 56.287 -0.036 0.000 0.977 56 K CB 0.091 32.603 32.500 0.020 0.000 0.792 56 K HN 0.040 nan 8.250 nan 0.000 0.469 57 S N 0.992 116.695 115.700 0.005 0.000 2.368 57 S HA -0.140 4.330 4.470 0.000 0.000 0.225 57 S C 1.348 175.931 174.600 -0.029 0.000 1.030 57 S CA 1.143 59.339 58.200 -0.007 0.000 0.999 57 S CB -0.999 62.219 63.200 0.030 0.000 0.844 57 S HN 0.428 nan 8.310 nan 0.000 0.459 58 T N 3.990 118.548 114.554 0.006 0.000 2.939 58 T HA 0.102 4.452 4.350 0.000 0.000 0.319 58 T C -1.628 173.071 174.700 -0.001 0.000 1.082 58 T CA -0.925 61.187 62.100 0.021 0.000 1.133 58 T CB 0.655 69.577 68.868 0.090 0.000 1.019 58 T HN 0.200 nan 8.240 nan 0.000 0.548 59 P HA -0.024 nan 4.420 nan 0.000 0.244 59 P C 1.032 178.365 177.300 0.054 0.000 1.211 59 P CA 0.330 63.425 63.100 -0.007 0.000 0.760 59 P CB -0.085 31.608 31.700 -0.012 0.000 0.961 60 F N 2.286 122.170 119.950 -0.110 0.000 2.074 60 F HA 0.136 4.663 4.527 -0.000 0.000 0.290 60 F C 2.300 177.957 175.800 -0.239 0.000 1.118 60 F CA 1.187 59.120 58.000 -0.110 0.000 1.199 60 F CB -1.137 37.843 39.000 -0.034 0.000 1.012 60 F HN -0.057 nan 8.300 nan 0.000 0.472 61 A N -0.013 122.424 122.820 -0.639 0.000 2.248 61 A HA 0.215 4.535 4.320 0.000 0.000 0.210 61 A C 2.131 179.412 177.584 -0.504 0.000 1.174 61 A CA 1.177 52.606 52.037 -1.014 0.000 0.750 61 A CB -1.384 16.847 19.000 -1.283 0.000 0.780 61 A HN 0.489 nan 8.150 nan 0.000 0.478 62 A N -0.717 121.924 122.820 -0.298 0.000 1.935 62 A HA -0.037 4.283 4.320 0.000 0.000 0.214 62 A C 2.061 179.553 177.584 -0.153 0.000 1.178 62 A CA 1.130 53.058 52.037 -0.181 0.000 0.640 62 A CB -0.288 18.641 19.000 -0.118 0.000 0.825 62 A HN 0.583 nan 8.150 nan 0.000 0.447 63 Q N 0.028 119.742 119.800 -0.142 0.000 2.049 63 Q HA -0.109 4.231 4.340 0.000 0.000 0.198 63 Q C 2.195 178.119 176.000 -0.126 0.000 0.971 63 Q CA 1.943 57.689 55.803 -0.095 0.000 0.833 63 Q CB -0.521 28.200 28.738 -0.028 0.000 0.896 63 Q HN 0.684 nan 8.270 nan 0.000 0.434 64 V N -1.640 118.147 119.914 -0.212 0.000 2.515 64 V HA -0.103 4.017 4.120 0.000 0.000 0.250 64 V C 2.129 178.122 176.094 -0.167 0.000 1.058 64 V CA 1.670 63.853 62.300 -0.194 0.000 1.064 64 V CB -1.105 30.551 31.823 -0.279 0.000 0.675 64 V HN 0.263 nan 8.190 nan 0.000 0.461 65 A N 0.383 123.085 122.820 -0.196 0.000 2.014 65 A HA 0.292 4.612 4.320 0.000 0.000 0.218 65 A C 2.393 179.907 177.584 -0.117 0.000 1.163 65 A CA 1.778 53.721 52.037 -0.156 0.000 0.652 65 A CB -0.711 18.199 19.000 -0.150 0.000 0.808 65 A HN 0.882 nan 8.150 nan 0.000 0.449 66 A N -0.078 122.677 122.820 -0.110 0.000 1.898 66 A HA -0.033 4.287 4.320 0.000 0.000 0.214 66 A C 1.903 179.427 177.584 -0.100 0.000 1.183 66 A CA 1.292 53.270 52.037 -0.098 0.000 0.622 66 A CB -0.351 18.598 19.000 -0.085 0.000 0.824 66 A HN 0.571 nan 8.150 nan 0.000 0.444 67 E N -0.424 119.730 120.200 -0.077 0.000 2.047 67 E HA -0.142 4.208 4.350 0.000 0.000 0.191 67 E C 2.279 178.855 176.600 -0.041 0.000 0.987 67 E CA 0.764 57.137 56.400 -0.044 0.000 0.799 67 E CB -0.164 29.521 29.700 -0.025 0.000 0.752 67 E HN 0.262 nan 8.360 nan 0.000 0.449 68 R N 0.645 121.106 120.500 -0.064 0.000 2.081 68 R HA -0.111 4.229 4.340 0.000 0.000 0.235 68 R C 2.476 178.729 176.300 -0.079 0.000 1.131 68 R CA 0.821 56.883 56.100 -0.065 0.000 0.960 68 R CB -1.389 28.854 30.300 -0.095 0.000 0.856 68 R HN 0.311 nan 8.270 nan 0.000 0.436 69 C N 0.611 119.846 119.300 -0.109 0.000 2.422 69 C HA 0.019 4.479 4.460 0.000 0.000 0.279 69 C C 2.736 177.644 174.990 -0.137 0.000 1.305 69 C CA 0.831 59.777 59.018 -0.120 0.000 1.757 69 C CB -0.980 26.697 27.740 -0.104 0.000 1.962 69 C HN 0.534 nan 8.230 nan 0.000 0.499 70 A N -0.199 122.527 122.820 -0.158 0.000 1.874 70 A HA -0.084 4.236 4.320 0.000 0.000 0.214 70 A C 1.896 179.576 177.584 0.160 0.000 1.189 70 A CA 1.886 53.775 52.037 -0.247 0.000 0.615 70 A CB -1.020 17.807 19.000 -0.288 0.000 0.830 70 A HN 0.625 nan 8.150 nan 0.000 0.443 71 D N 0.130 120.616 120.400 0.142 0.000 2.133 71 D HA -0.106 4.534 4.640 0.000 0.000 0.195 71 D C 1.935 178.329 176.300 0.156 0.000 0.997 71 D CA 1.767 55.866 54.000 0.164 0.000 0.840 71 D CB -0.173 40.675 40.800 0.080 0.000 0.947 71 D HN 0.336 nan 8.370 nan 0.000 0.452 72 A N -0.391 122.489 122.820 0.099 0.000 2.019 72 A HA -0.092 4.228 4.320 0.000 0.000 0.219 72 A C 2.366 180.094 177.584 0.239 0.000 1.164 72 A CA 1.451 53.563 52.037 0.126 0.000 0.644 72 A CB -0.441 18.583 19.000 0.040 0.000 0.805 72 A HN 0.254 nan 8.150 nan 0.000 0.449 73 V N -0.295 119.735 119.914 0.194 0.000 2.788 73 V HA -0.144 3.976 4.120 0.000 0.000 0.251 73 V C 2.164 178.515 176.094 0.429 0.000 1.068 73 V CA 1.697 64.133 62.300 0.226 0.000 1.090 73 V CB -0.493 31.409 31.823 0.131 0.000 0.710 73 V HN 0.522 nan 8.190 nan 0.000 0.467 74 K N 0.401 121.042 120.400 0.401 0.000 2.160 74 K HA -0.269 4.051 4.320 0.000 0.000 0.206 74 K C 2.117 178.798 176.600 0.135 0.000 1.047 74 K CA 1.817 58.195 56.287 0.152 0.000 0.930 74 K CB -0.124 32.429 32.500 0.088 0.000 0.720 74 K HN 0.566 nan 8.250 nan 0.000 0.450 75 E N 0.250 120.574 120.200 0.206 0.000 2.110 75 E HA -0.198 4.152 4.350 0.000 0.000 0.193 75 E C 1.521 178.186 176.600 0.107 0.000 0.988 75 E CA 1.116 57.591 56.400 0.124 0.000 0.804 75 E CB -0.018 29.742 29.700 0.100 0.000 0.745 75 E HN 0.333 nan 8.360 nan 0.000 0.458 76 Y N -0.596 119.734 120.300 0.051 0.000 2.274 76 Y HA 0.009 4.559 4.550 -0.000 0.000 0.290 76 Y C 1.943 177.860 175.900 0.028 0.000 1.145 76 Y CA 1.331 59.459 58.100 0.047 0.000 1.203 76 Y CB 0.041 38.544 38.460 0.072 0.000 0.984 76 Y HN 0.311 nan 8.280 nan 0.000 0.533 77 G N -0.661 108.242 108.800 0.172 0.000 2.175 77 G HA2 -0.214 3.746 3.960 0.000 0.000 0.182 77 G HA3 -0.214 3.746 3.960 0.000 0.000 0.182 77 G C 0.115 175.031 174.900 0.027 0.000 1.003 77 G CA -0.189 44.947 45.100 0.060 0.000 0.666 77 G HN 0.193 nan 8.290 nan 0.000 0.506 78 I N 0.571 121.190 120.570 0.081 0.000 2.634 78 I HA 0.243 4.413 4.170 0.000 0.000 0.284 78 I C 1.396 177.402 176.117 -0.184 0.000 1.124 78 I CA 0.391 61.740 61.300 0.082 0.000 1.417 78 I CB 1.157 39.344 38.000 0.311 0.000 1.396 78 I HN 0.089 nan 8.210 nan 0.000 0.571 79 K N 2.899 123.229 120.400 -0.116 0.000 2.380 79 K HA 0.144 4.464 4.320 0.000 0.000 0.200 79 K C 0.489 177.078 176.600 -0.019 0.000 1.201 79 K CA -0.030 56.117 56.287 -0.234 0.000 0.916 79 K CB 0.348 32.770 32.500 -0.130 0.000 1.187 79 K HN 0.522 nan 8.250 nan 0.000 0.498 80 N N 0.959 119.720 118.700 0.102 0.000 2.319 80 N HA 0.453 5.193 4.740 0.000 0.000 0.305 80 N C -1.363 174.246 175.510 0.166 0.000 1.103 80 N CA -0.283 52.851 53.050 0.140 0.000 0.815 80 N CB 1.498 40.023 38.487 0.062 0.000 1.288 80 N HN -0.047 nan 8.380 nan 0.000 0.493 81 L N 0.768 122.061 121.223 0.118 0.000 2.479 81 L HA 0.447 4.787 4.340 0.000 0.000 0.255 81 L C -0.679 176.182 176.870 -0.015 0.000 1.026 81 L CA -0.759 54.099 54.840 0.030 0.000 0.842 81 L CB 2.411 44.449 42.059 -0.035 0.000 1.444 81 L HN 0.446 nan 8.230 nan 0.000 0.409 82 E N 1.137 121.302 120.200 -0.059 0.000 2.141 82 E HA 0.344 4.694 4.350 0.000 0.000 0.259 82 E C -1.124 175.418 176.600 -0.096 0.000 0.883 82 E CA -0.581 55.783 56.400 -0.060 0.000 0.744 82 E CB 2.282 31.950 29.700 -0.052 0.000 1.150 82 E HN 0.170 nan 8.360 nan 0.000 0.420 83 V N 4.367 124.238 119.914 -0.071 0.000 2.655 83 V HA 0.087 4.207 4.120 0.000 0.000 0.300 83 V C 0.332 176.402 176.094 -0.041 0.000 1.044 83 V CA 0.557 62.815 62.300 -0.069 0.000 1.095 83 V CB 0.276 32.070 31.823 -0.048 0.000 0.952 83 V HN 0.716 nan 8.190 nan 0.000 0.485 84 M N 5.117 124.705 119.600 -0.020 0.000 2.007 84 M HA 0.352 4.832 4.480 0.000 0.000 0.285 84 M C -0.875 175.469 176.300 0.073 0.000 0.893 84 M CA -0.384 54.943 55.300 0.045 0.000 0.925 84 M CB 1.686 34.357 32.600 0.119 0.000 1.568 84 M HN 0.377 nan 8.290 nan 0.000 0.414 85 V N 3.251 123.188 119.914 0.039 0.000 2.811 85 V HA 0.299 4.419 4.120 0.000 0.000 0.302 85 V C 0.219 176.340 176.094 0.045 0.000 1.063 85 V CA -0.044 62.275 62.300 0.032 0.000 1.088 85 V CB 0.946 32.773 31.823 0.005 0.000 0.982 85 V HN 0.702 nan 8.190 nan 0.000 0.485 86 K N 2.337 122.766 120.400 0.048 0.000 2.553 86 K HA 0.580 4.900 4.320 0.000 0.000 0.250 86 K C -0.063 176.554 176.600 0.028 0.000 0.953 86 K CA -0.235 56.092 56.287 0.065 0.000 0.800 86 K CB 2.019 34.598 32.500 0.132 0.000 1.243 86 K HN 1.167 nan 8.250 nan 0.000 0.435 87 G N 4.076 112.891 108.800 0.025 0.000 2.892 87 G HA2 -0.173 3.787 3.960 0.000 0.000 0.686 87 G HA3 -0.173 3.787 3.960 0.000 0.000 0.686 87 G C -2.591 172.299 174.900 -0.017 0.000 1.244 87 G CA -0.948 44.159 45.100 0.012 0.000 0.947 87 G HN 0.356 nan 8.290 nan 0.000 0.584 88 P HA 0.626 nan 4.420 nan 0.000 0.279 88 P C 0.633 177.809 177.300 -0.208 0.000 1.282 88 P CA 0.884 63.965 63.100 -0.033 0.000 0.788 88 P CB 1.280 33.024 31.700 0.075 0.000 1.139 89 G N -1.451 107.044 108.800 -0.509 0.000 2.379 89 G HA2 0.093 4.053 3.960 0.000 0.000 0.609 89 G HA3 0.093 4.053 3.960 0.000 0.000 0.609 89 G C -3.417 171.199 174.900 -0.474 0.000 1.484 89 G CA -0.979 43.606 45.100 -0.858 0.000 0.921 89 G HN 0.293 nan 8.290 nan 0.000 0.658 90 P HA 0.360 nan 4.420 nan 0.000 0.264 90 P C 1.202 178.403 177.300 -0.164 0.000 1.183 90 P CA 2.221 65.183 63.100 -0.230 0.000 0.763 90 P CB 0.844 32.439 31.700 -0.175 0.000 0.807 91 G N 2.534 111.264 108.800 -0.118 0.000 2.194 91 G HA2 -0.301 3.659 3.960 0.000 0.000 0.236 91 G HA3 -0.301 3.659 3.960 0.000 0.000 0.236 91 G C 1.285 176.130 174.900 -0.092 0.000 0.987 91 G CA 0.336 45.380 45.100 -0.093 0.000 0.635 91 G HN 0.587 nan 8.290 nan 0.000 0.520 92 R N 0.499 120.934 120.500 -0.109 0.000 2.070 92 R HA -0.053 4.287 4.340 0.000 0.000 0.232 92 R C 2.250 178.511 176.300 -0.065 0.000 1.138 92 R CA 1.909 57.954 56.100 -0.091 0.000 0.936 92 R CB -0.241 29.997 30.300 -0.104 0.000 0.839 92 R HN 0.385 nan 8.270 nan 0.000 0.429 93 E N 0.134 120.298 120.200 -0.061 0.000 2.152 93 E HA -0.062 4.288 4.350 0.000 0.000 0.192 93 E C 2.053 178.631 176.600 -0.037 0.000 0.983 93 E CA 0.979 57.353 56.400 -0.043 0.000 0.818 93 E CB -0.004 29.672 29.700 -0.039 0.000 0.758 93 E HN 0.300 nan 8.360 nan 0.000 0.467 94 S N 0.580 116.255 115.700 -0.041 0.000 2.382 94 S HA -0.100 4.370 4.470 0.000 0.000 0.228 94 S C 2.073 176.652 174.600 -0.035 0.000 1.027 94 S CA 1.455 59.636 58.200 -0.030 0.000 0.991 94 S CB -0.270 62.914 63.200 -0.027 0.000 0.823 94 S HN 0.279 nan 8.310 nan 0.000 0.469 95 T N 2.626 117.151 114.554 -0.048 0.000 2.821 95 T HA 0.083 4.433 4.350 0.000 0.000 0.267 95 T C 1.705 176.377 174.700 -0.046 0.000 1.046 95 T CA 0.818 62.886 62.100 -0.053 0.000 1.139 95 T CB -0.352 68.481 68.868 -0.057 0.000 0.871 95 T HN 0.303 nan 8.240 nan 0.000 0.454 96 I N 1.861 122.407 120.570 -0.039 0.000 2.076 96 I HA -0.262 3.909 4.170 0.000 0.000 0.237 96 I C 2.834 178.936 176.117 -0.026 0.000 1.059 96 I CA 1.707 62.987 61.300 -0.033 0.000 1.317 96 I CB -0.494 37.490 38.000 -0.027 0.000 1.037 96 I HN 0.275 nan 8.210 nan 0.000 0.398 97 R N 2.008 122.497 120.500 -0.019 0.000 2.139 97 R HA -0.152 4.188 4.340 0.000 0.000 0.243 97 R C 2.205 178.500 176.300 -0.008 0.000 1.145 97 R CA 1.546 57.640 56.100 -0.010 0.000 0.976 97 R CB -0.898 29.398 30.300 -0.006 0.000 0.866 97 R HN 0.344 nan 8.270 nan 0.000 0.449 98 A N 1.603 124.413 122.820 -0.017 0.000 2.019 98 A HA -0.016 4.304 4.320 0.000 0.000 0.219 98 A C 2.221 179.793 177.584 -0.020 0.000 1.164 98 A CA 1.090 53.116 52.037 -0.017 0.000 0.644 98 A CB -0.308 18.672 19.000 -0.034 0.000 0.805 98 A HN 0.331 nan 8.150 nan 0.000 0.449 99 L N -1.157 120.047 121.223 -0.033 0.000 2.162 99 L HA -0.069 4.271 4.340 0.000 0.000 0.205 99 L C 2.049 178.921 176.870 0.003 0.000 1.086 99 L CA 0.890 55.702 54.840 -0.046 0.000 0.778 99 L CB -0.579 41.431 42.059 -0.081 0.000 0.928 99 L HN 0.285 nan 8.230 nan 0.000 0.446 100 N N 0.597 119.301 118.700 0.006 0.000 2.205 100 N HA -0.138 4.602 4.740 0.000 0.000 0.186 100 N C 1.239 176.773 175.510 0.040 0.000 1.015 100 N CA 1.354 54.417 53.050 0.022 0.000 0.862 100 N CB -0.147 38.347 38.487 0.011 0.000 0.986 100 N HN 0.380 nan 8.380 nan 0.000 0.429 101 A N 0.366 123.209 122.820 0.038 0.000 3.975 101 A HA 0.680 5.000 4.320 0.000 0.000 0.169 101 A C 1.244 178.877 177.584 0.081 0.000 1.707 101 A CA 0.524 52.589 52.037 0.047 0.000 1.474 101 A CB -1.033 17.988 19.000 0.034 0.000 1.327 101 A HN 0.394 nan 8.150 nan 0.000 0.500 102 A N -2.458 120.409 122.820 0.079 0.000 5.578 102 A HA -0.034 4.286 4.320 0.000 0.000 0.312 102 A C 1.601 179.263 177.584 0.130 0.000 1.861 102 A CA 2.177 54.287 52.037 0.122 0.000 0.719 102 A CB -1.770 17.338 19.000 0.180 0.000 1.323 102 A HN 2.331 nan 8.150 nan 0.000 0.387 103 G N -2.708 106.218 108.800 0.210 0.000 3.441 103 G HA2 0.528 4.488 3.960 0.000 0.000 0.263 103 G HA3 0.528 4.488 3.960 0.000 0.000 0.263 103 G C 0.003 174.838 174.900 -0.107 0.000 1.014 103 G CA 0.435 45.548 45.100 0.022 0.000 0.833 103 G HN 0.480 nan 8.290 nan 0.000 0.514 104 F N 0.288 120.235 119.950 -0.006 0.000 2.518 104 F HA 0.661 5.188 4.527 0.000 0.000 0.338 104 F C 0.631 176.425 175.800 -0.009 0.000 1.065 104 F CA -1.165 56.830 58.000 -0.008 0.000 1.012 104 F CB 1.336 40.327 39.000 -0.014 0.000 1.297 104 F HN -0.286 nan 8.300 nan 0.000 0.489 105 R N 1.739 122.351 120.500 0.186 0.000 2.358 105 R HA 0.337 4.677 4.340 0.000 0.000 0.309 105 R C -0.941 175.410 176.300 0.084 0.000 1.026 105 R CA -0.684 55.473 56.100 0.096 0.000 0.909 105 R CB 1.432 31.761 30.300 0.050 0.000 1.153 105 R HN 0.479 nan 8.270 nan 0.000 0.515 106 I N 3.602 124.209 120.570 0.062 0.000 2.671 106 I HA -0.086 4.084 4.170 0.000 0.000 0.285 106 I C 0.927 177.057 176.117 0.022 0.000 1.148 106 I CA 1.370 62.688 61.300 0.031 0.000 1.386 106 I CB 1.074 39.082 38.000 0.014 0.000 1.406 106 I HN 0.651 nan 8.210 nan 0.000 0.540 107 T N 6.279 120.844 114.554 0.018 0.000 3.009 107 T HA 0.037 4.387 4.350 0.000 0.000 0.258 107 T C 0.702 175.405 174.700 0.005 0.000 1.063 107 T CA 0.485 62.592 62.100 0.012 0.000 1.139 107 T CB -0.072 68.804 68.868 0.013 0.000 0.890 107 T HN 0.748 nan 8.240 nan 0.000 0.471 108 N N 0.039 118.738 118.700 -0.001 0.000 2.710 108 N HA 0.262 5.002 4.740 0.000 0.000 0.257 108 N C -1.956 173.549 175.510 -0.009 0.000 1.140 108 N CA -0.439 52.609 53.050 -0.004 0.000 0.953 108 N CB 1.355 39.840 38.487 -0.003 0.000 1.664 108 N HN 0.205 nan 8.380 nan 0.000 0.497 109 I N 1.190 121.755 120.570 -0.007 0.000 2.441 109 I HA 0.392 4.562 4.170 0.000 0.000 0.295 109 I C 0.143 176.258 176.117 -0.004 0.000 0.994 109 I CA -0.591 60.704 61.300 -0.009 0.000 1.144 109 I CB 2.171 40.165 38.000 -0.009 0.000 1.314 109 I HN 0.439 nan 8.210 nan 0.000 0.445 110 T N 3.354 117.907 114.554 -0.002 0.000 2.952 110 T HA 0.159 4.509 4.350 0.000 0.000 0.305 110 T C -1.218 173.488 174.700 0.010 0.000 1.064 110 T CA -0.642 61.461 62.100 0.004 0.000 1.008 110 T CB 1.387 70.260 68.868 0.008 0.000 1.078 110 T HN 0.632 nan 8.240 nan 0.000 0.459 111 D N 4.559 124.964 120.400 0.008 0.000 2.494 111 D HA 0.127 4.767 4.640 0.000 0.000 0.217 111 D C 0.291 176.598 176.300 0.013 0.000 1.153 111 D CA -0.187 53.819 54.000 0.009 0.000 0.954 111 D CB 0.858 41.660 40.800 0.004 0.000 1.034 111 D HN 0.352 nan 8.370 nan 0.000 0.518 112 V N 4.447 124.374 119.914 0.022 0.000 3.067 112 V HA 0.084 4.204 4.120 0.000 0.000 0.388 112 V C 0.075 176.180 176.094 0.019 0.000 1.330 112 V CA -0.061 62.251 62.300 0.020 0.000 1.501 112 V CB -0.432 31.410 31.823 0.033 0.000 1.382 112 V HN 0.377 nan 8.190 nan 0.000 0.532 113 T N 4.613 119.176 114.554 0.015 0.000 2.761 113 T HA 0.124 4.474 4.350 0.000 0.000 0.287 113 T C -1.198 173.504 174.700 0.003 0.000 0.931 113 T CA -0.365 61.745 62.100 0.017 0.000 1.164 113 T CB 1.062 69.939 68.868 0.016 0.000 0.876 113 T HN 0.486 nan 8.240 nan 0.000 0.534 114 P HA -0.067 nan 4.420 nan 0.000 0.211 114 P C 0.435 177.714 177.300 -0.035 0.000 1.181 114 P CA 0.682 63.771 63.100 -0.018 0.000 0.929 114 P CB -0.094 31.600 31.700 -0.009 0.000 0.789 115 I N -2.688 117.871 120.570 -0.018 0.000 7.356 115 I HA -0.170 4.000 4.170 0.000 0.000 0.126 115 I C -1.989 174.094 176.117 -0.056 0.000 1.829 115 I CA -0.829 60.456 61.300 -0.025 0.000 2.068 115 I CB -1.848 36.136 38.000 -0.027 0.000 3.620 115 I HN 0.125 nan 8.210 nan 0.000 0.179 116 P HA -0.083 nan 4.420 nan 0.000 0.266 116 P C 1.267 178.551 177.300 -0.027 0.000 1.180 116 P CA 0.145 63.224 63.100 -0.035 0.000 0.765 116 P CB 0.397 32.099 31.700 0.003 0.000 0.806 117 H N 1.393 120.462 119.070 -0.001 0.000 2.289 117 H HA -0.159 4.397 4.556 0.000 0.000 0.294 117 H C 1.186 176.513 175.328 -0.002 0.000 1.095 117 H CA 2.186 58.233 56.048 -0.001 0.000 1.256 117 H CB 0.093 29.853 29.762 -0.002 0.000 1.359 117 H HN 0.585 nan 8.280 nan 0.000 0.487 118 N N -4.160 114.622 118.700 0.136 0.000 3.029 118 N HA -0.050 4.691 4.740 0.000 0.000 0.357 118 N C 0.458 175.999 175.510 0.051 0.000 1.233 118 N CA 0.618 53.709 53.050 0.068 0.000 0.840 118 N CB -0.636 37.887 38.487 0.059 0.000 2.028 118 N HN 0.285 nan 8.380 nan 0.000 0.342 119 G N -0.134 108.684 108.800 0.029 0.000 2.322 119 G HA2 -0.345 3.615 3.960 0.000 0.000 0.264 119 G HA3 -0.345 3.615 3.960 0.000 0.000 0.264 119 G C 0.835 175.743 174.900 0.013 0.000 0.992 119 G CA 0.922 46.033 45.100 0.017 0.000 0.624 119 G HN 0.671 nan 8.290 nan 0.000 0.543 120 C N 1.339 120.648 119.300 0.016 0.000 2.526 120 C HA 0.423 4.883 4.460 0.000 0.000 0.286 120 C C 1.522 176.514 174.990 0.003 0.000 1.416 120 C CA 0.117 59.140 59.018 0.009 0.000 1.671 120 C CB -1.850 25.896 27.740 0.010 0.000 1.650 120 C HN 0.724 nan 8.230 nan 0.000 0.590 121 R N 1.432 121.934 120.500 0.003 0.000 2.485 121 R HA -0.171 4.169 4.340 0.000 0.000 0.271 121 R C -2.165 174.133 176.300 -0.004 0.000 0.970 121 R CA -0.066 56.034 56.100 -0.001 0.000 0.849 121 R CB -0.528 29.771 30.300 -0.002 0.000 2.213 121 R HN 0.353 nan 8.270 nan 0.000 0.527 122 P HA -0.018 nan 4.420 nan 0.000 0.261 122 P C -2.281 175.010 177.300 -0.014 0.000 1.173 122 P CA -0.637 62.456 63.100 -0.012 0.000 0.760 122 P CB 0.212 31.904 31.700 -0.015 0.000 0.783 123 P HA 0.014 nan 4.420 nan 0.000 0.272 123 P C 1.292 178.580 177.300 -0.020 0.000 1.248 123 P CA 0.030 63.119 63.100 -0.017 0.000 0.799 123 P CB 0.361 32.049 31.700 -0.020 0.000 0.997 124 K N 0.396 120.785 120.400 -0.018 0.000 2.044 124 K HA -0.208 4.112 4.320 0.000 0.000 0.210 124 K C 1.703 178.288 176.600 -0.025 0.000 1.049 124 K CA 1.586 57.862 56.287 -0.018 0.000 0.927 124 K CB -0.273 32.219 32.500 -0.014 0.000 0.713 124 K HN 0.318 nan 8.250 nan 0.000 0.443 125 K N 0.686 121.067 120.400 -0.032 0.000 2.211 125 K HA -0.132 4.188 4.320 0.000 0.000 0.204 125 K C 1.894 178.461 176.600 -0.055 0.000 1.047 125 K CA 1.277 57.536 56.287 -0.046 0.000 0.935 125 K CB -0.105 32.360 32.500 -0.059 0.000 0.728 125 K HN 0.255 nan 8.250 nan 0.000 0.452 126 R N 0.021 120.493 120.500 -0.048 0.000 2.265 126 R HA 0.124 4.464 4.340 0.000 0.000 0.194 126 R C 0.915 177.196 176.300 -0.033 0.000 0.931 126 R CA 0.106 56.178 56.100 -0.047 0.000 1.032 126 R CB 0.488 30.761 30.300 -0.044 0.000 0.980 126 R HN 0.057 nan 8.270 nan 0.000 0.497 127 R N 0.000 120.485 120.500 -0.026 0.000 2.786 127 R HA 0.000 4.340 4.340 0.000 0.000 0.208 127 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 127 R CB 0.000 30.291 30.300 -0.014 0.000 0.687 127 R HN 0.000 nan 8.270 nan 0.000 0.535