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 3iwu_1_H DATA FIRST_RESID 6 DATA SEQUENCE LSPLSTHVLN AAQGVPGANM TIVLHRLDPV SSAWNILTTG ITNDDGRCPG DATA SEQUENCE LITKENFIAG VYKMRFETGK YWDALGETCF YPYVEIVFTI TNTSQHYHVP DATA SEQUENCE LLLSRFSYST TRGS 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.888 176.870 0.030 0.000 1.165 6 L CA 0.000 54.850 54.840 0.017 0.000 0.813 6 L CB 0.000 42.063 42.059 0.006 0.000 0.961 7 S N 1.949 117.662 115.700 0.022 0.000 2.560 7 S HA 0.230 4.700 4.470 -0.000 0.000 0.284 7 S C -1.475 173.098 174.600 -0.045 0.000 1.327 7 S CA -0.637 57.546 58.200 -0.028 0.000 1.055 7 S CB 0.715 63.891 63.200 -0.042 0.000 0.868 7 S HN 0.512 nan 8.310 nan 0.000 0.506 8 P HA 0.134 nan 4.420 nan 0.000 0.241 8 P C -0.233 176.554 177.300 -0.855 0.000 1.191 8 P CA 0.199 63.031 63.100 -0.446 0.000 0.771 8 P CB -0.006 31.343 31.700 -0.586 0.000 0.929 9 L N 0.370 121.202 121.223 -0.651 0.000 2.349 9 L HA 0.510 4.850 4.340 -0.000 0.000 0.278 9 L C -0.358 176.390 176.870 -0.203 0.000 0.996 9 L CA -0.693 53.845 54.840 -0.503 0.000 0.825 9 L CB 1.800 43.581 42.059 -0.464 0.000 1.243 9 L HN -0.163 nan 8.230 nan 0.000 0.412 10 S N 2.300 117.958 115.700 -0.069 0.000 2.632 10 S HA 0.922 5.392 4.470 -0.000 0.000 0.289 10 S C -0.447 174.198 174.600 0.075 0.000 1.115 10 S CA -0.612 57.672 58.200 0.141 0.000 0.889 10 S CB 2.030 65.466 63.200 0.394 0.000 1.116 10 S HN 0.751 nan 8.310 nan 0.000 0.486 11 T N -0.093 114.514 114.554 0.088 0.000 2.868 11 T HA 0.502 4.852 4.350 -0.000 0.000 0.306 11 T C -2.192 172.595 174.700 0.145 0.000 1.224 11 T CA -0.502 61.584 62.100 -0.023 0.000 1.012 11 T CB 1.506 70.405 68.868 0.051 0.000 1.221 11 T HN 0.857 nan 8.240 nan 0.000 0.499 12 H N 1.976 121.028 119.070 -0.030 0.000 2.966 12 H HA 0.576 5.132 4.556 -0.000 0.000 0.347 12 H C -1.803 173.516 175.328 -0.015 0.000 1.048 12 H CA -0.460 55.615 56.048 0.045 0.000 1.295 12 H CB 1.571 31.420 29.762 0.144 0.000 1.744 12 H HN 0.419 nan 8.280 nan 0.000 0.513 13 V N 6.302 125.897 119.914 -0.532 0.000 2.398 13 V HA 0.215 4.335 4.120 -0.000 0.000 0.286 13 V C -0.294 175.407 176.094 -0.656 0.000 1.026 13 V CA -0.718 61.281 62.300 -0.502 0.000 0.868 13 V CB 1.423 33.042 31.823 -0.340 0.000 0.982 13 V HN 0.456 nan 8.190 nan 0.000 0.443 14 L N 4.987 125.951 121.223 -0.432 0.000 2.333 14 L HA 0.549 4.889 4.340 -0.000 0.000 0.280 14 L C -0.013 176.780 176.870 -0.129 0.000 1.004 14 L CA -0.199 54.500 54.840 -0.234 0.000 0.820 14 L CB 1.539 43.558 42.059 -0.066 0.000 1.247 14 L HN 0.626 nan 8.230 nan 0.000 0.416 15 N N 3.851 122.509 118.700 -0.070 0.000 2.402 15 N HA 0.182 4.922 4.740 -0.000 0.000 0.259 15 N C 0.544 176.123 175.510 0.116 0.000 1.167 15 N CA 0.615 53.690 53.050 0.042 0.000 0.949 15 N CB 1.552 40.075 38.487 0.060 0.000 1.212 15 N HN 0.814 nan 8.380 nan 0.000 0.493 16 A N 3.526 126.440 122.820 0.156 0.000 2.072 16 A HA 0.124 4.444 4.320 -0.000 0.000 0.216 16 A C 1.945 179.628 177.584 0.166 0.000 1.156 16 A CA 1.048 53.169 52.037 0.139 0.000 0.701 16 A CB -0.184 18.889 19.000 0.121 0.000 0.816 16 A HN 0.679 nan 8.150 nan 0.000 0.458 17 A N -0.704 122.263 122.820 0.246 0.000 2.014 17 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 17 A C 1.980 179.685 177.584 0.202 0.000 1.163 17 A CA 1.503 53.682 52.037 0.237 0.000 0.652 17 A CB -0.224 18.973 19.000 0.328 0.000 0.808 17 A HN 0.596 nan 8.150 nan 0.000 0.449 18 Q N -2.334 117.587 119.800 0.202 0.000 2.316 18 Q HA 0.289 4.629 4.340 -0.000 0.000 0.235 18 Q C 0.925 176.984 176.000 0.099 0.000 0.863 18 Q CA 0.304 56.192 55.803 0.143 0.000 0.939 18 Q CB 0.609 29.431 28.738 0.141 0.000 1.108 18 Q HN 0.792 nan 8.270 nan 0.000 0.522 19 G N 1.773 110.631 108.800 0.096 0.000 2.221 19 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.265 19 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.265 19 G C 0.061 175.000 174.900 0.066 0.000 1.041 19 G CA 0.488 45.633 45.100 0.075 0.000 0.807 19 G HN 0.395 nan 8.290 nan 0.000 0.502 20 V N -3.641 116.311 119.914 0.063 0.000 2.960 20 V HA 0.951 5.071 4.120 -0.000 0.000 0.315 20 V C -2.307 173.808 176.094 0.034 0.000 1.087 20 V CA -2.953 59.378 62.300 0.052 0.000 0.982 20 V CB 2.259 34.108 31.823 0.044 0.000 1.039 20 V HN 0.025 nan 8.190 nan 0.000 0.437 21 P HA 0.256 nan 4.420 nan 0.000 0.269 21 P C 0.275 177.542 177.300 -0.055 0.000 1.209 21 P CA 0.447 63.543 63.100 -0.007 0.000 0.776 21 P CB 0.420 32.161 31.700 0.069 0.000 0.876 22 G N 2.038 110.726 108.800 -0.188 0.000 2.741 22 G HA2 0.429 4.389 3.960 -0.000 0.000 0.301 22 G HA3 0.429 4.389 3.960 -0.000 0.000 0.301 22 G C 0.181 175.005 174.900 -0.127 0.000 0.834 22 G CA -0.145 44.794 45.100 -0.268 0.000 1.683 22 G HN 0.646 nan 8.290 nan 0.000 0.506 23 A N 2.856 125.710 122.820 0.056 0.000 2.351 23 A HA 0.546 4.866 4.320 -0.000 0.000 0.257 23 A C 1.207 178.855 177.584 0.107 0.000 1.087 23 A CA -0.182 51.889 52.037 0.057 0.000 0.798 23 A CB 0.092 19.121 19.000 0.049 0.000 1.033 23 A HN 0.964 nan 8.150 nan 0.000 0.488 24 N N -1.526 117.209 118.700 0.058 0.000 2.741 24 N HA -0.153 4.587 4.740 -0.000 0.000 0.250 24 N C -0.234 175.335 175.510 0.098 0.000 1.115 24 N CA 1.403 54.492 53.050 0.065 0.000 0.724 24 N CB -1.406 37.113 38.487 0.054 0.000 1.090 24 N HN 0.788 nan 8.380 nan 0.000 0.558 25 M N 0.511 120.143 119.600 0.053 0.000 2.180 25 M HA 0.195 4.675 4.480 -0.000 0.000 0.358 25 M C -0.205 176.100 176.300 0.008 0.000 1.233 25 M CA -0.154 55.162 55.300 0.026 0.000 1.114 25 M CB 0.696 33.218 32.600 -0.130 0.000 1.594 25 M HN 0.116 nan 8.290 nan 0.000 0.467 26 T N 6.182 120.747 114.554 0.019 0.000 2.884 26 T HA 0.482 4.832 4.350 -0.000 0.000 0.298 26 T C -0.295 174.366 174.700 -0.064 0.000 0.998 26 T CA 0.006 62.094 62.100 -0.019 0.000 1.124 26 T CB 0.177 69.040 68.868 -0.007 0.000 0.931 26 T HN 0.536 nan 8.240 nan 0.000 0.531 27 I N 2.813 123.304 120.570 -0.132 0.000 2.533 27 I HA 0.460 4.630 4.170 -0.000 0.000 0.290 27 I C -0.855 175.123 176.117 -0.232 0.000 1.056 27 I CA -1.004 60.133 61.300 -0.272 0.000 1.057 27 I CB 2.253 40.050 38.000 -0.338 0.000 1.240 27 I HN 0.281 nan 8.210 nan 0.000 0.423 28 V N 6.277 126.037 119.914 -0.256 0.000 2.540 28 V HA 0.428 4.548 4.120 -0.000 0.000 0.302 28 V C -0.593 175.325 176.094 -0.294 0.000 1.035 28 V CA -0.712 61.430 62.300 -0.263 0.000 0.873 28 V CB 2.126 33.801 31.823 -0.247 0.000 0.992 28 V HN 0.423 nan 8.190 nan 0.000 0.428 29 L N 5.003 126.055 121.223 -0.286 0.000 2.295 29 L HA 0.699 5.039 4.340 -0.000 0.000 0.285 29 L C -0.534 176.194 176.870 -0.237 0.000 1.035 29 L CA 0.394 55.152 54.840 -0.136 0.000 0.806 29 L CB 0.911 42.961 42.059 -0.015 0.000 1.214 29 L HN 0.735 nan 8.230 nan 0.000 0.426 30 H N 3.339 122.424 119.070 0.025 0.000 2.731 30 H HA 0.709 5.265 4.556 -0.000 0.000 0.368 30 H C -0.814 174.604 175.328 0.151 0.000 1.168 30 H CA -0.858 55.246 56.048 0.092 0.000 1.181 30 H CB 1.426 31.241 29.762 0.089 0.000 1.743 30 H HN 0.492 nan 8.280 nan 0.000 0.547 31 R N 1.439 122.085 120.500 0.243 0.000 2.621 31 R HA 0.339 4.679 4.340 -0.000 0.000 0.292 31 R C -1.268 175.000 176.300 -0.052 0.000 0.969 31 R CA -1.231 54.820 56.100 -0.081 0.000 0.887 31 R CB 1.620 31.708 30.300 -0.352 0.000 1.180 31 R HN 0.502 nan 8.270 nan 0.000 0.450 32 L N 3.462 124.489 121.223 -0.326 0.000 2.410 32 L HA 0.127 4.466 4.340 -0.000 0.000 0.273 32 L C -0.320 176.285 176.870 -0.441 0.000 1.152 32 L CA 0.587 54.995 54.840 -0.719 0.000 0.855 32 L CB 0.650 42.149 42.059 -0.934 0.000 1.129 32 L HN 0.505 nan 8.230 nan 0.000 0.463 33 D N 7.323 127.488 120.400 -0.392 0.000 2.339 33 D HA 0.192 4.832 4.640 -0.000 0.000 0.241 33 D C -1.745 174.404 176.300 -0.251 0.000 1.183 33 D CA -1.737 52.110 54.000 -0.255 0.000 0.859 33 D CB 1.762 42.446 40.800 -0.193 0.000 1.067 33 D HN 0.413 nan 8.370 nan 0.000 0.484 34 P HA -0.142 nan 4.420 nan 0.000 0.218 34 P C 1.533 178.749 177.300 -0.140 0.000 1.148 34 P CA 0.519 63.516 63.100 -0.173 0.000 0.822 34 P CB 0.530 32.147 31.700 -0.139 0.000 0.784 35 V N 0.879 120.720 119.914 -0.122 0.000 2.379 35 V HA -0.122 3.998 4.120 -0.000 0.000 0.245 35 V C 2.649 178.682 176.094 -0.101 0.000 1.044 35 V CA 2.422 64.664 62.300 -0.097 0.000 1.036 35 V CB -1.252 30.525 31.823 -0.077 0.000 0.664 35 V HN 0.324 nan 8.190 nan 0.000 0.453 36 S N -0.233 115.395 115.700 -0.120 0.000 2.524 36 S HA 0.005 4.475 4.470 -0.000 0.000 0.215 36 S C 1.171 175.681 174.600 -0.151 0.000 0.986 36 S CA 0.557 58.688 58.200 -0.115 0.000 0.911 36 S CB 0.007 63.148 63.200 -0.099 0.000 0.805 36 S HN 1.094 nan 8.310 nan 0.000 0.501 37 S N 0.149 115.727 115.700 -0.204 0.000 3.486 37 S HA -0.133 4.337 4.470 -0.000 0.000 0.371 37 S C 0.280 174.659 174.600 -0.368 0.000 1.001 37 S CA 0.355 58.379 58.200 -0.293 0.000 1.164 37 S CB -2.697 60.366 63.200 -0.229 0.000 0.911 37 S HN 1.549 nan 8.310 nan 0.000 0.472 38 A N -0.087 122.524 122.820 -0.349 0.000 2.299 38 A HA 0.758 5.078 4.320 -0.000 0.000 0.332 38 A C -0.195 177.118 177.584 -0.451 0.000 1.131 38 A CA -1.155 50.679 52.037 -0.339 0.000 0.844 38 A CB 0.621 19.538 19.000 -0.138 0.000 1.251 38 A HN 0.632 nan 8.150 nan 0.000 0.486 39 W N 1.536 122.795 121.300 -0.068 0.000 2.335 39 W HA 0.354 5.014 4.660 -0.000 0.000 0.306 39 W C -0.136 176.393 176.519 0.018 0.000 1.216 39 W CA -0.215 57.098 57.345 -0.054 0.000 1.237 39 W CB 0.769 30.146 29.460 -0.138 0.000 1.243 39 W HN 0.512 nan 8.180 nan 0.000 0.493 40 N N 4.144 122.978 118.700 0.224 0.000 2.419 40 N HA 0.325 5.065 4.740 -0.000 0.000 0.277 40 N C -0.289 175.323 175.510 0.171 0.000 1.006 40 N CA -0.546 52.592 53.050 0.146 0.000 0.923 40 N CB 1.428 39.938 38.487 0.038 0.000 1.140 40 N HN 0.271 nan 8.380 nan 0.000 0.488 41 I N 3.065 123.694 120.570 0.097 0.000 2.587 41 I HA -0.121 4.049 4.170 -0.000 0.000 0.284 41 I C 1.171 177.256 176.117 -0.054 0.000 1.134 41 I CA -0.210 61.038 61.300 -0.086 0.000 1.410 41 I CB 0.645 38.575 38.000 -0.117 0.000 1.392 41 I HN 0.313 nan 8.210 nan 0.000 0.545 42 L N 4.794 125.977 121.223 -0.067 0.000 2.168 42 L HA 0.117 4.457 4.340 -0.000 0.000 0.203 42 L C 1.009 177.858 176.870 -0.036 0.000 1.078 42 L CA 1.389 56.223 54.840 -0.008 0.000 0.780 42 L CB -0.417 41.679 42.059 0.063 0.000 0.939 42 L HN 0.773 nan 8.230 nan 0.000 0.451 43 T N -2.102 112.399 114.554 -0.088 0.000 2.907 43 T HA 0.395 4.745 4.350 -0.000 0.000 0.344 43 T C -1.109 173.516 174.700 -0.126 0.000 1.675 43 T CA -0.184 61.869 62.100 -0.079 0.000 1.076 43 T CB 1.223 70.065 68.868 -0.042 0.000 1.483 43 T HN 0.083 nan 8.240 nan 0.000 0.487 44 T N 1.222 115.715 114.554 -0.101 0.000 2.841 44 T HA 0.802 5.152 4.350 -0.000 0.000 0.285 44 T C 0.215 174.867 174.700 -0.079 0.000 0.991 44 T CA 0.214 62.248 62.100 -0.110 0.000 0.966 44 T CB 1.011 69.817 68.868 -0.103 0.000 0.962 44 T HN 1.090 nan 8.240 nan 0.000 0.438 45 G N 2.612 111.361 108.800 -0.085 0.000 2.788 45 G HA2 0.789 4.749 3.960 -0.000 0.000 0.293 45 G HA3 0.789 4.749 3.960 -0.000 0.000 0.293 45 G C -1.239 173.629 174.900 -0.052 0.000 1.305 45 G CA -1.099 43.965 45.100 -0.060 0.000 1.005 45 G HN 0.892 nan 8.290 nan 0.000 0.496 46 I N 0.805 121.356 120.570 -0.032 0.000 2.533 46 I HA 0.269 4.439 4.170 -0.000 0.000 0.290 46 I C 0.392 176.502 176.117 -0.010 0.000 1.056 46 I CA -0.839 60.449 61.300 -0.019 0.000 1.057 46 I CB 2.428 40.423 38.000 -0.007 0.000 1.240 46 I HN 0.606 nan 8.210 nan 0.000 0.423 47 T N 1.632 116.181 114.554 -0.009 0.000 2.928 47 T HA 0.145 4.495 4.350 -0.000 0.000 0.305 47 T C 0.185 174.891 174.700 0.010 0.000 1.035 47 T CA -0.773 61.326 62.100 -0.002 0.000 1.145 47 T CB 0.160 69.013 68.868 -0.024 0.000 0.963 47 T HN 0.667 nan 8.240 nan 0.000 0.545 48 N N 2.110 120.822 118.700 0.020 0.000 2.285 48 N HA 0.121 4.861 4.740 -0.000 0.000 0.262 48 N C 0.411 175.939 175.510 0.029 0.000 1.299 48 N CA -0.578 52.486 53.050 0.023 0.000 0.930 48 N CB 0.003 38.505 38.487 0.025 0.000 1.157 48 N HN 0.487 nan 8.380 nan 0.000 0.532 49 D N -1.718 118.699 120.400 0.029 0.000 2.218 49 D HA -0.139 4.501 4.640 -0.000 0.000 0.204 49 D C 0.410 176.738 176.300 0.046 0.000 0.976 49 D CA 1.183 55.202 54.000 0.032 0.000 0.853 49 D CB -0.333 40.482 40.800 0.025 0.000 0.939 49 D HN 0.678 nan 8.370 nan 0.000 0.481 50 D N -1.023 119.413 120.400 0.060 0.000 2.319 50 D HA 0.112 4.752 4.640 -0.000 0.000 0.230 50 D C 1.355 177.759 176.300 0.173 0.000 1.094 50 D CA 0.567 54.627 54.000 0.100 0.000 0.856 50 D CB -0.225 40.620 40.800 0.074 0.000 0.915 50 D HN 0.175 nan 8.370 nan 0.000 0.517 51 G N 0.762 109.616 108.800 0.090 0.000 2.162 51 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.260 51 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.260 51 G C 0.525 175.482 174.900 0.095 0.000 0.976 51 G CA 0.312 45.418 45.100 0.010 0.000 0.655 51 G HN 0.424 nan 8.290 nan 0.000 0.533 52 R N -1.260 119.338 120.500 0.162 0.000 2.691 52 R HA 0.680 5.020 4.340 -0.000 0.000 0.259 52 R C -0.467 175.880 176.300 0.078 0.000 1.048 52 R CA -0.130 56.067 56.100 0.161 0.000 1.086 52 R CB 1.626 32.017 30.300 0.152 0.000 1.166 52 R HN 0.315 nan 8.270 nan 0.000 0.526 53 C N 3.232 122.573 119.300 0.068 0.000 3.164 53 C HA 0.383 4.843 4.460 -0.000 0.000 0.250 53 C C -2.324 172.681 174.990 0.025 0.000 1.151 53 C CA -1.952 57.083 59.018 0.028 0.000 1.449 53 C CB -0.169 27.571 27.740 -0.001 0.000 1.825 53 C HN 0.601 nan 8.230 nan 0.000 0.478 54 P HA 0.320 nan 4.420 nan 0.000 0.272 54 P C 0.776 178.080 177.300 0.006 0.000 1.230 54 P CA 1.181 64.294 63.100 0.021 0.000 0.788 54 P CB 0.508 32.219 31.700 0.018 0.000 0.949 55 G N 0.565 109.367 108.800 0.004 0.000 2.221 55 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.265 55 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.265 55 G C 0.784 175.676 174.900 -0.014 0.000 1.041 55 G CA 0.351 45.448 45.100 -0.004 0.000 0.807 55 G HN 0.485 nan 8.290 nan 0.000 0.502 56 L N -1.268 119.940 121.223 -0.024 0.000 2.043 56 L HA 0.172 4.512 4.340 -0.000 0.000 0.212 56 L C 1.609 178.467 176.870 -0.020 0.000 1.075 56 L CA 1.700 56.521 54.840 -0.032 0.000 0.752 56 L CB -0.050 41.980 42.059 -0.047 0.000 0.891 56 L HN 0.569 nan 8.230 nan 0.000 0.432 57 I N -1.528 119.022 120.570 -0.033 0.000 2.787 57 I HA 0.125 4.295 4.170 -0.000 0.000 0.294 57 I C -0.077 176.038 176.117 -0.004 0.000 1.365 57 I CA -0.640 60.661 61.300 0.002 0.000 1.029 57 I CB 2.300 40.321 38.000 0.036 0.000 1.313 57 I HN -0.058 nan 8.210 nan 0.000 0.431 58 T N 2.113 116.691 114.554 0.040 0.000 2.868 58 T HA 0.201 4.550 4.350 -0.000 0.000 0.292 58 T C 0.893 175.646 174.700 0.087 0.000 1.028 58 T CA -0.291 61.838 62.100 0.047 0.000 1.059 58 T CB 1.546 70.446 68.868 0.052 0.000 0.991 58 T HN 0.718 nan 8.240 nan 0.000 0.531 59 K N 1.059 121.511 120.400 0.086 0.000 2.097 59 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 59 K C 2.003 178.705 176.600 0.170 0.000 1.049 59 K CA 1.841 58.216 56.287 0.147 0.000 0.933 59 K CB -0.529 32.039 32.500 0.113 0.000 0.717 59 K HN 0.818 nan 8.250 nan 0.000 0.442 60 E N -0.142 120.128 120.200 0.116 0.000 2.085 60 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 60 E C 1.467 178.135 176.600 0.112 0.000 0.994 60 E CA 1.472 57.930 56.400 0.097 0.000 0.801 60 E CB -0.227 29.513 29.700 0.067 0.000 0.743 60 E HN 0.342 nan 8.360 nan 0.000 0.453 61 N N -0.322 118.458 118.700 0.133 0.000 2.398 61 N HA -0.061 4.679 4.740 -0.000 0.000 0.188 61 N C -0.671 174.977 175.510 0.230 0.000 1.122 61 N CA -0.071 53.066 53.050 0.146 0.000 0.866 61 N CB 0.113 38.674 38.487 0.123 0.000 0.970 61 N HN -0.003 nan 8.380 nan 0.000 0.462 62 F N 2.942 122.939 119.950 0.079 0.000 2.541 62 F HA 0.316 4.843 4.527 -0.000 0.000 0.351 62 F C 0.205 176.072 175.800 0.112 0.000 1.209 62 F CA -1.430 56.623 58.000 0.089 0.000 1.277 62 F CB -0.524 38.484 39.000 0.013 0.000 1.632 62 F HN -0.038 nan 8.300 nan 0.000 0.619 63 I N 1.172 121.715 120.570 -0.044 0.000 2.834 63 I HA 0.749 4.919 4.170 -0.000 0.000 0.305 63 I C 0.360 176.357 176.117 -0.200 0.000 1.008 63 I CA -1.051 60.178 61.300 -0.117 0.000 1.273 63 I CB 0.941 38.916 38.000 -0.041 0.000 1.432 63 I HN 0.389 nan 8.210 nan 0.000 0.557 64 A N 2.594 125.312 122.820 -0.171 0.000 2.406 64 A HA 0.685 5.005 4.320 -0.000 0.000 0.243 64 A C 0.476 178.002 177.584 -0.097 0.000 1.082 64 A CA 0.595 52.547 52.037 -0.143 0.000 0.786 64 A CB -0.345 18.600 19.000 -0.091 0.000 1.029 64 A HN 1.556 nan 8.150 nan 0.000 0.495 65 G N -1.565 107.193 108.800 -0.071 0.000 2.359 65 G HA2 0.450 4.410 3.960 -0.000 0.000 0.293 65 G HA3 0.450 4.410 3.960 -0.000 0.000 0.293 65 G C -1.359 173.451 174.900 -0.150 0.000 1.300 65 G CA -0.204 44.797 45.100 -0.164 0.000 0.888 65 G HN 1.321 nan 8.290 nan 0.000 0.541 66 V N 0.707 120.471 119.914 -0.250 0.000 2.394 66 V HA 0.637 4.757 4.120 -0.000 0.000 0.282 66 V C -0.670 175.256 176.094 -0.281 0.000 1.031 66 V CA -0.401 61.801 62.300 -0.163 0.000 0.881 66 V CB 0.700 32.477 31.823 -0.076 0.000 0.982 66 V HN 0.593 nan 8.190 nan 0.000 0.451 67 Y N 3.008 123.130 120.300 -0.297 0.000 2.509 67 Y HA 0.666 5.216 4.550 -0.000 0.000 0.341 67 Y C 0.162 175.730 175.900 -0.554 0.000 1.038 67 Y CA -0.800 57.050 58.100 -0.417 0.000 1.089 67 Y CB 2.092 40.065 38.460 -0.812 0.000 1.241 67 Y HN 0.509 nan 8.280 nan 0.000 0.468 68 K N 2.701 122.991 120.400 -0.183 0.000 2.482 68 K HA 0.576 4.896 4.320 -0.000 0.000 0.251 68 K C -1.730 174.876 176.600 0.009 0.000 0.936 68 K CA -0.528 55.582 56.287 -0.295 0.000 0.791 68 K CB 1.190 33.122 32.500 -0.947 0.000 1.213 68 K HN 0.740 nan 8.250 nan 0.000 0.428 69 M N 3.986 123.653 119.600 0.112 0.000 2.167 69 M HA 0.357 4.837 4.480 -0.000 0.000 0.333 69 M C -0.532 175.703 176.300 -0.109 0.000 1.030 69 M CA -0.715 54.584 55.300 -0.001 0.000 0.963 69 M CB 1.789 34.400 32.600 0.019 0.000 1.589 69 M HN 0.472 nan 8.290 nan 0.000 0.431 70 R N 3.470 123.862 120.500 -0.180 0.000 2.295 70 R HA 0.532 4.872 4.340 -0.000 0.000 0.324 70 R C -1.821 174.324 176.300 -0.258 0.000 0.968 70 R CA -0.248 55.788 56.100 -0.106 0.000 0.837 70 R CB 0.785 31.065 30.300 -0.034 0.000 1.133 70 R HN 0.491 nan 8.270 nan 0.000 0.450 71 F N 2.672 122.605 119.950 -0.028 0.000 2.415 71 F HA 0.256 4.783 4.527 -0.000 0.000 0.348 71 F C 0.514 176.311 175.800 -0.006 0.000 1.119 71 F CA -0.750 57.216 58.000 -0.057 0.000 1.069 71 F CB 1.690 40.614 39.000 -0.128 0.000 1.124 71 F HN 0.341 nan 8.300 nan 0.000 0.472 72 E N 2.396 122.689 120.200 0.156 0.000 1.852 72 E HA 0.035 4.385 4.350 -0.000 0.000 0.276 72 E C 1.243 177.954 176.600 0.185 0.000 1.163 72 E CA 0.067 56.563 56.400 0.160 0.000 1.117 72 E CB 0.148 29.909 29.700 0.102 0.000 1.124 72 E HN 0.748 nan 8.360 nan 0.000 0.458 73 T N -1.973 112.701 114.554 0.200 0.000 2.821 73 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 73 T C 1.894 176.805 174.700 0.352 0.000 1.046 73 T CA 0.922 63.165 62.100 0.239 0.000 1.139 73 T CB -0.044 68.943 68.868 0.199 0.000 0.871 73 T HN 0.344 nan 8.240 nan 0.000 0.454 74 G N 1.973 110.934 108.800 0.268 0.000 2.433 74 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.216 74 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.216 74 G C 1.692 176.719 174.900 0.211 0.000 1.186 74 G CA 0.628 45.865 45.100 0.230 0.000 0.779 74 G HN 0.532 nan 8.290 nan 0.000 0.543 75 K N -0.643 119.863 120.400 0.176 0.000 2.097 75 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 75 K C 2.208 178.885 176.600 0.128 0.000 1.049 75 K CA 1.244 57.609 56.287 0.131 0.000 0.933 75 K CB -0.362 32.198 32.500 0.101 0.000 0.717 75 K HN 0.438 nan 8.250 nan 0.000 0.442 76 Y N 0.110 120.420 120.300 0.016 0.000 2.128 76 Y HA -0.269 4.281 4.550 -0.000 0.000 0.284 76 Y C 1.807 177.638 175.900 -0.115 0.000 1.154 76 Y CA 1.532 59.576 58.100 -0.093 0.000 1.149 76 Y CB -0.411 37.940 38.460 -0.182 0.000 0.976 76 Y HN 0.087 nan 8.280 nan 0.000 0.505 77 W N 1.042 122.341 121.300 -0.002 0.000 2.381 77 W HA -0.165 4.495 4.660 -0.000 0.000 0.301 77 W C 2.612 179.060 176.519 -0.119 0.000 1.205 77 W CA 1.316 58.593 57.345 -0.113 0.000 1.285 77 W CB -0.409 29.061 29.460 0.016 0.000 1.133 77 W HN 0.181 nan 8.180 nan 0.000 0.521 78 D N 0.430 120.931 120.400 0.170 0.000 2.123 78 D HA -0.197 4.443 4.640 -0.000 0.000 0.196 78 D C 2.109 178.423 176.300 0.024 0.000 0.992 78 D CA 1.878 55.934 54.000 0.092 0.000 0.833 78 D CB -0.241 40.608 40.800 0.083 0.000 0.954 78 D HN 0.115 nan 8.370 nan 0.000 0.455 79 A N 0.487 123.287 122.820 -0.033 0.000 2.070 79 A HA -0.042 4.278 4.320 -0.000 0.000 0.220 79 A C 2.456 179.972 177.584 -0.113 0.000 1.159 79 A CA 0.580 52.573 52.037 -0.073 0.000 0.656 79 A CB -0.512 18.432 19.000 -0.094 0.000 0.800 79 A HN 0.382 nan 8.150 nan 0.000 0.453 80 L N -1.449 119.676 121.223 -0.163 0.000 2.591 80 L HA 0.201 4.541 4.340 -0.000 0.000 0.228 80 L C 1.543 178.425 176.870 0.020 0.000 1.133 80 L CA 0.547 55.308 54.840 -0.132 0.000 0.880 80 L CB -0.067 41.818 42.059 -0.290 0.000 1.033 80 L HN 0.571 nan 8.230 nan 0.000 0.450 81 G N 0.259 109.085 108.800 0.044 0.000 2.131 81 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.223 81 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.223 81 G C -0.054 174.895 174.900 0.081 0.000 0.990 81 G CA -0.243 44.891 45.100 0.056 0.000 0.671 81 G HN 0.435 nan 8.290 nan 0.000 0.521 82 E N -0.859 119.420 120.200 0.131 0.000 2.429 82 E HA 0.564 4.914 4.350 -0.000 0.000 0.276 82 E C -0.792 175.841 176.600 0.054 0.000 0.953 82 E CA -0.737 55.712 56.400 0.082 0.000 0.787 82 E CB 1.688 31.430 29.700 0.071 0.000 1.307 82 E HN 0.031 nan 8.360 nan 0.000 0.458 83 T N 0.560 115.072 114.554 -0.069 0.000 2.889 83 T HA 0.252 4.602 4.350 -0.000 0.000 0.291 83 T C -0.851 173.656 174.700 -0.322 0.000 0.995 83 T CA -0.192 61.843 62.100 -0.108 0.000 1.092 83 T CB 0.406 69.225 68.868 -0.083 0.000 0.954 83 T HN 0.435 nan 8.240 nan 0.000 0.506 84 C N 4.946 124.108 119.300 -0.229 0.000 2.411 84 C HA 0.529 4.989 4.460 -0.000 0.000 0.330 84 C C 1.577 176.400 174.990 -0.279 0.000 1.224 84 C CA -0.954 57.848 59.018 -0.360 0.000 1.770 84 C CB -0.267 27.465 27.740 -0.012 0.000 2.297 84 C HN 1.021 nan 8.230 nan 0.000 0.507 85 F N 3.051 122.583 119.950 -0.696 0.000 2.234 85 F HA 0.166 4.693 4.527 -0.000 0.000 0.299 85 F C 0.147 175.602 175.800 -0.575 0.000 1.087 85 F CA 1.018 58.610 58.000 -0.680 0.000 1.340 85 F CB -0.231 38.219 39.000 -0.917 0.000 1.031 85 F HN 0.678 nan 8.300 nan 0.000 0.500 86 Y N 1.594 121.831 120.300 -0.105 0.000 2.369 86 Y HA 0.326 4.876 4.550 -0.000 0.000 0.337 86 Y C -1.393 174.414 175.900 -0.155 0.000 0.961 86 Y CA -3.163 54.814 58.100 -0.204 0.000 1.186 86 Y CB 0.220 38.621 38.460 -0.098 0.000 1.139 86 Y HN -0.145 nan 8.280 nan 0.000 0.494 87 P HA -0.131 nan 4.420 nan 0.000 0.221 87 P C -0.761 176.617 177.300 0.130 0.000 1.150 87 P CA 1.518 64.625 63.100 0.011 0.000 0.800 87 P CB 0.273 31.979 31.700 0.010 0.000 0.787 88 Y N -4.307 116.029 120.300 0.061 0.000 2.689 88 Y HA 0.651 5.201 4.550 -0.000 0.000 0.333 88 Y C -1.534 174.342 175.900 -0.040 0.000 1.208 88 Y CA -1.711 56.407 58.100 0.030 0.000 1.055 88 Y CB 0.636 39.106 38.460 0.018 0.000 1.304 88 Y HN -0.398 nan 8.280 nan 0.000 0.455 89 V N 1.633 121.602 119.914 0.091 0.000 2.531 89 V HA 0.397 4.517 4.120 -0.000 0.000 0.301 89 V C -0.882 175.302 176.094 0.150 0.000 1.034 89 V CA -0.828 61.383 62.300 -0.148 0.000 0.865 89 V CB 1.687 33.105 31.823 -0.675 0.000 0.995 89 V HN 0.808 nan 8.190 nan 0.000 0.424 90 E N 4.728 125.002 120.200 0.125 0.000 2.151 90 E HA 0.576 4.926 4.350 -0.000 0.000 0.275 90 E C -1.158 175.519 176.600 0.129 0.000 0.936 90 E CA -0.514 55.953 56.400 0.111 0.000 0.777 90 E CB 2.466 32.168 29.700 0.003 0.000 1.108 90 E HN 0.533 nan 8.360 nan 0.000 0.401 91 I N 3.310 124.009 120.570 0.215 0.000 2.355 91 I HA 0.226 4.396 4.170 -0.000 0.000 0.288 91 I C -0.584 175.716 176.117 0.306 0.000 0.999 91 I CA -0.880 60.586 61.300 0.278 0.000 1.163 91 I CB 1.470 39.685 38.000 0.358 0.000 1.316 91 I HN 0.165 nan 8.210 nan 0.000 0.454 92 V N 7.669 127.716 119.914 0.221 0.000 2.394 92 V HA 0.512 4.632 4.120 -0.000 0.000 0.282 92 V C -0.425 175.834 176.094 0.274 0.000 1.031 92 V CA -0.472 61.900 62.300 0.120 0.000 0.881 92 V CB 0.910 32.772 31.823 0.064 0.000 0.982 92 V HN 0.570 nan 8.190 nan 0.000 0.451 93 F N 1.304 121.346 119.950 0.153 0.000 2.631 93 F HA 0.764 5.291 4.527 -0.000 0.000 0.308 93 F C -0.348 175.545 175.800 0.155 0.000 1.097 93 F CA -0.938 57.144 58.000 0.136 0.000 0.952 93 F CB 1.492 40.560 39.000 0.113 0.000 1.307 93 F HN 0.205 nan 8.300 nan 0.000 0.450 94 T N 4.237 118.948 114.554 0.262 0.000 2.749 94 T HA 0.529 4.879 4.350 -0.000 0.000 0.287 94 T C -0.334 174.458 174.700 0.154 0.000 0.970 94 T CA -0.372 61.816 62.100 0.146 0.000 0.980 94 T CB 0.761 69.699 68.868 0.116 0.000 0.924 94 T HN 0.398 nan 8.240 nan 0.000 0.456 95 I N 4.710 125.332 120.570 0.087 0.000 2.312 95 I HA 0.247 4.417 4.170 -0.000 0.000 0.290 95 I C 1.534 177.630 176.117 -0.036 0.000 1.008 95 I CA -0.344 60.919 61.300 -0.061 0.000 1.226 95 I CB 0.733 38.591 38.000 -0.237 0.000 1.371 95 I HN 0.790 nan 8.210 nan 0.000 0.468 96 T N 1.245 115.813 114.554 0.024 0.000 2.964 96 T HA 0.118 4.468 4.350 -0.000 0.000 0.249 96 T C 0.713 175.448 174.700 0.059 0.000 1.000 96 T CA -0.078 62.042 62.100 0.034 0.000 0.992 96 T CB 0.234 69.136 68.868 0.056 0.000 1.087 96 T HN 0.371 nan 8.240 nan 0.000 0.489 97 N N 1.214 120.002 118.700 0.147 0.000 2.476 97 N HA 0.317 5.057 4.740 -0.000 0.000 0.257 97 N C 0.177 175.838 175.510 0.251 0.000 0.970 97 N CA -0.151 53.004 53.050 0.175 0.000 0.938 97 N CB 1.658 40.262 38.487 0.194 0.000 1.144 97 N HN 0.019 nan 8.380 nan 0.000 0.500 98 T N 0.716 115.353 114.554 0.138 0.000 3.100 98 T HA -0.031 4.319 4.350 -0.000 0.000 0.253 98 T C 1.418 176.301 174.700 0.305 0.000 1.118 98 T CA 0.973 63.156 62.100 0.138 0.000 1.058 98 T CB 0.042 68.884 68.868 -0.044 0.000 0.953 98 T HN 0.633 nan 8.240 nan 0.000 0.515 99 S N -0.214 115.623 115.700 0.228 0.000 2.575 99 S HA 0.251 4.721 4.470 -0.000 0.000 0.215 99 S C 0.643 175.344 174.600 0.168 0.000 0.966 99 S CA -0.403 57.905 58.200 0.181 0.000 0.911 99 S CB 0.039 63.306 63.200 0.112 0.000 0.780 99 S HN 0.453 nan 8.310 nan 0.000 0.514 100 Q N 0.846 120.769 119.800 0.205 0.000 2.221 100 Q HA 0.308 4.648 4.340 -0.000 0.000 0.242 100 Q C -0.511 175.493 176.000 0.006 0.000 0.940 100 Q CA -0.703 55.102 55.803 0.003 0.000 0.896 100 Q CB 0.772 29.348 28.738 -0.270 0.000 1.226 100 Q HN 0.481 nan 8.270 nan 0.000 0.463 101 H N 0.985 119.946 119.070 -0.182 0.000 2.525 101 H HA 0.225 4.781 4.556 -0.000 0.000 0.339 101 H C -1.436 173.714 175.328 -0.296 0.000 1.109 101 H CA 0.044 56.009 56.048 -0.138 0.000 1.352 101 H CB 0.457 30.157 29.762 -0.104 0.000 1.461 101 H HN 0.535 nan 8.280 nan 0.000 0.533 102 Y N 3.105 123.067 120.300 -0.564 0.000 2.373 102 Y HA 0.192 4.742 4.550 -0.000 0.000 0.336 102 Y C -0.014 175.737 175.900 -0.249 0.000 0.979 102 Y CA -0.708 57.245 58.100 -0.245 0.000 1.080 102 Y CB 1.306 39.664 38.460 -0.170 0.000 1.190 102 Y HN 0.599 nan 8.280 nan 0.000 0.446 103 H N 3.334 122.404 119.070 -0.000 0.000 2.539 103 H HA 0.629 5.185 4.556 -0.000 0.000 0.332 103 H C -1.612 173.689 175.328 -0.045 0.000 1.031 103 H CA -0.665 55.397 56.048 0.023 0.000 1.206 103 H CB 1.558 31.378 29.762 0.096 0.000 1.446 103 H HN 0.550 nan 8.280 nan 0.000 0.496 104 V N 8.885 128.567 119.914 -0.386 0.000 2.383 104 V HA 0.195 4.315 4.120 -0.000 0.000 0.264 104 V C -2.296 173.643 176.094 -0.258 0.000 1.001 104 V CA -1.151 60.955 62.300 -0.323 0.000 0.828 104 V CB 0.959 32.521 31.823 -0.435 0.000 1.069 104 V HN 0.683 nan 8.190 nan 0.000 0.451 105 P HA 0.489 nan 4.420 nan 0.000 0.280 105 P C -1.103 176.061 177.300 -0.226 0.000 1.272 105 P CA -0.644 62.318 63.100 -0.231 0.000 0.819 105 P CB 2.560 34.177 31.700 -0.137 0.000 1.122 106 L N 1.566 122.593 121.223 -0.328 0.000 2.385 106 L HA 0.558 4.898 4.340 -0.000 0.000 0.273 106 L C -1.329 175.377 176.870 -0.274 0.000 0.990 106 L CA -0.919 53.652 54.840 -0.448 0.000 0.821 106 L CB 1.509 42.956 42.059 -1.021 0.000 1.279 106 L HN 0.190 nan 8.230 nan 0.000 0.412 107 L N 5.920 127.056 121.223 -0.145 0.000 2.313 107 L HA 0.800 5.140 4.340 -0.000 0.000 0.283 107 L C -1.707 175.165 176.870 0.003 0.000 1.013 107 L CA -0.293 54.512 54.840 -0.058 0.000 0.816 107 L CB 1.534 43.593 42.059 0.000 0.000 1.236 107 L HN 0.719 nan 8.230 nan 0.000 0.419 108 L N 4.652 125.900 121.223 0.043 0.000 2.455 108 L HA 0.820 5.160 4.340 -0.000 0.000 0.264 108 L C -0.412 176.646 176.870 0.313 0.000 0.968 108 L CA 0.199 55.139 54.840 0.165 0.000 0.827 108 L CB 2.248 44.357 42.059 0.084 0.000 1.317 108 L HN 0.806 nan 8.230 nan 0.000 0.407 109 S N 3.742 119.654 115.700 0.353 0.000 2.776 109 S HA 0.597 5.067 4.470 -0.000 0.000 0.306 109 S C 0.853 175.580 174.600 0.212 0.000 1.114 109 S CA -0.719 57.705 58.200 0.374 0.000 0.973 109 S CB 1.254 64.593 63.200 0.231 0.000 1.250 109 S HN 0.714 nan 8.310 nan 0.000 0.549 110 R N -0.827 119.484 120.500 -0.316 0.000 2.189 110 R HA 0.112 4.452 4.340 -0.000 0.000 0.223 110 R C 0.149 176.049 176.300 -0.667 0.000 1.092 110 R CA 1.225 56.800 56.100 -0.875 0.000 0.989 110 R CB -0.371 29.228 30.300 -1.169 0.000 0.876 110 R HN 0.641 nan 8.270 nan 0.000 0.457 111 F N -0.462 119.497 119.950 0.015 0.000 2.775 111 F HA 0.185 4.712 4.527 -0.000 0.000 0.313 111 F C -0.001 175.956 175.800 0.260 0.000 1.121 111 F CA -0.437 57.581 58.000 0.029 0.000 1.206 111 F CB 0.911 39.818 39.000 -0.155 0.000 1.052 111 F HN -0.185 nan 8.300 nan 0.000 0.524 112 S N -0.489 115.528 115.700 0.529 0.000 2.567 112 S HA 0.743 5.213 4.470 -0.000 0.000 0.270 112 S C -1.395 173.397 174.600 0.321 0.000 1.152 112 S CA -0.813 57.614 58.200 0.379 0.000 0.835 112 S CB 2.172 65.490 63.200 0.195 0.000 1.115 112 S HN 0.230 nan 8.310 nan 0.000 0.459 113 Y N -1.325 118.965 120.300 -0.015 0.000 2.609 113 Y HA 0.882 5.432 4.550 -0.000 0.000 0.336 113 Y C -0.811 175.025 175.900 -0.107 0.000 1.129 113 Y CA -0.514 57.520 58.100 -0.109 0.000 1.040 113 Y CB 1.022 39.322 38.460 -0.266 0.000 1.310 113 Y HN 1.313 nan 8.280 nan 0.000 0.460 114 S N 0.537 116.284 115.700 0.079 0.000 2.607 114 S HA 0.847 5.317 4.470 -0.000 0.000 0.273 114 S C -1.320 173.294 174.600 0.024 0.000 1.148 114 S CA -0.421 57.779 58.200 -0.001 0.000 0.833 114 S CB 2.001 65.185 63.200 -0.028 0.000 1.130 114 S HN 1.189 nan 8.310 nan 0.000 0.470 115 T N 0.679 115.239 114.554 0.009 0.000 2.868 115 T HA 0.844 5.194 4.350 -0.000 0.000 0.306 115 T C -1.650 173.048 174.700 -0.003 0.000 1.224 115 T CA -0.015 62.077 62.100 -0.014 0.000 1.012 115 T CB 1.685 70.549 68.868 -0.007 0.000 1.221 115 T HN 1.560 nan 8.240 nan 0.000 0.499 116 T N 0.788 115.337 114.554 -0.008 0.000 3.041 116 T HA 0.558 4.908 4.350 -0.000 0.000 0.321 116 T C -0.978 173.727 174.700 0.008 0.000 1.184 116 T CA -1.007 61.100 62.100 0.012 0.000 1.050 116 T CB 1.544 70.429 68.868 0.028 0.000 1.159 116 T HN 0.610 nan 8.240 nan 0.000 0.469 117 R N 1.571 122.083 120.500 0.021 0.000 2.298 117 R HA 0.630 4.970 4.340 -0.000 0.000 0.310 117 R C 0.192 176.530 176.300 0.062 0.000 1.068 117 R CA 0.087 56.205 56.100 0.029 0.000 0.957 117 R CB 0.572 30.907 30.300 0.058 0.000 1.003 117 R HN 1.010 nan 8.270 nan 0.000 0.454 118 G N 1.223 110.086 108.800 0.106 0.000 3.013 118 G HA2 0.441 4.401 3.960 -0.000 0.000 0.278 118 G HA3 0.441 4.401 3.960 -0.000 0.000 0.278 118 G C -1.194 173.766 174.900 0.101 0.000 1.353 118 G CA -0.388 44.783 45.100 0.118 0.000 1.043 118 G HN 0.580 nan 8.290 nan 0.000 0.523 119 S N 0.000 115.730 115.700 0.049 0.000 2.498 119 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 119 S CA 0.000 58.230 58.200 0.050 0.000 1.107 119 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517