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_F 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 0.000 176.873 176.870 0.005 0.000 1.165 6 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 6 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 7 S N 3.717 119.415 115.700 -0.002 0.000 2.558 7 S HA 0.237 4.707 4.470 -0.000 0.000 0.288 7 S C -1.326 173.262 174.600 -0.019 0.000 1.318 7 S CA -0.601 57.572 58.200 -0.045 0.000 1.056 7 S CB 0.797 63.962 63.200 -0.059 0.000 0.853 7 S HN 0.537 nan 8.310 nan 0.000 0.505 8 P HA 0.160 nan 4.420 nan 0.000 0.249 8 P C -0.265 176.682 177.300 -0.589 0.000 1.229 8 P CA 0.068 63.060 63.100 -0.180 0.000 0.788 8 P CB 0.023 31.557 31.700 -0.276 0.000 1.072 9 L N 0.630 121.512 121.223 -0.568 0.000 2.356 9 L HA 0.539 4.879 4.340 -0.000 0.000 0.277 9 L C -0.374 176.377 176.870 -0.199 0.000 0.996 9 L CA -0.683 53.874 54.840 -0.471 0.000 0.822 9 L CB 1.818 43.576 42.059 -0.501 0.000 1.256 9 L HN -0.130 nan 8.230 nan 0.000 0.413 10 S N 2.289 117.927 115.700 -0.104 0.000 2.627 10 S HA 0.911 5.381 4.470 -0.000 0.000 0.283 10 S C -0.486 174.139 174.600 0.042 0.000 1.127 10 S CA -0.545 57.713 58.200 0.096 0.000 0.863 10 S CB 1.981 65.392 63.200 0.352 0.000 1.121 10 S HN 0.780 nan 8.310 nan 0.000 0.479 11 T N -0.443 114.153 114.554 0.070 0.000 2.841 11 T HA 0.549 4.899 4.350 -0.000 0.000 0.296 11 T C -2.137 172.658 174.700 0.157 0.000 1.166 11 T CA -0.499 61.581 62.100 -0.034 0.000 1.007 11 T CB 1.538 70.447 68.868 0.069 0.000 1.253 11 T HN 0.868 nan 8.240 nan 0.000 0.511 12 H N 1.020 120.073 119.070 -0.027 0.000 3.083 12 H HA 0.561 5.117 4.556 -0.000 0.000 0.339 12 H C -1.916 173.410 175.328 -0.003 0.000 1.020 12 H CA -0.527 55.559 56.048 0.064 0.000 1.360 12 H CB 1.493 31.364 29.762 0.183 0.000 1.811 12 H HN 0.410 nan 8.280 nan 0.000 0.493 13 V N 6.964 126.714 119.914 -0.274 0.000 2.398 13 V HA 0.312 4.432 4.120 -0.000 0.000 0.286 13 V C 0.006 175.788 176.094 -0.520 0.000 1.026 13 V CA -0.582 61.503 62.300 -0.358 0.000 0.868 13 V CB 1.625 33.310 31.823 -0.230 0.000 0.982 13 V HN 0.557 nan 8.190 nan 0.000 0.443 14 L N 4.397 125.361 121.223 -0.432 0.000 2.333 14 L HA 0.526 4.865 4.340 -0.000 0.000 0.280 14 L C -0.003 176.775 176.870 -0.153 0.000 1.004 14 L CA -0.506 54.154 54.840 -0.298 0.000 0.820 14 L CB 1.799 43.719 42.059 -0.232 0.000 1.247 14 L HN 0.604 nan 8.230 nan 0.000 0.416 15 N N 3.056 121.710 118.700 -0.077 0.000 2.415 15 N HA 0.151 4.891 4.740 -0.000 0.000 0.250 15 N C 0.509 176.080 175.510 0.102 0.000 1.127 15 N CA 0.117 53.189 53.050 0.036 0.000 0.945 15 N CB 1.823 40.350 38.487 0.067 0.000 1.196 15 N HN 0.759 nan 8.380 nan 0.000 0.499 16 A N 3.544 126.444 122.820 0.134 0.000 2.066 16 A HA 0.049 4.369 4.320 -0.000 0.000 0.218 16 A C 1.938 179.612 177.584 0.150 0.000 1.157 16 A CA 1.310 53.419 52.037 0.120 0.000 0.670 16 A CB -0.215 18.849 19.000 0.108 0.000 0.804 16 A HN 0.689 nan 8.150 nan 0.000 0.453 17 A N -0.918 122.039 122.820 0.228 0.000 2.016 17 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 17 A C 1.961 179.657 177.584 0.187 0.000 1.162 17 A CA 1.374 53.544 52.037 0.222 0.000 0.662 17 A CB -0.179 19.009 19.000 0.313 0.000 0.812 17 A HN 0.604 nan 8.150 nan 0.000 0.450 18 Q N -2.287 117.625 119.800 0.187 0.000 2.316 18 Q HA 0.305 4.645 4.340 -0.000 0.000 0.235 18 Q C 0.844 176.899 176.000 0.092 0.000 0.863 18 Q CA 0.303 56.186 55.803 0.133 0.000 0.939 18 Q CB 0.709 29.530 28.738 0.139 0.000 1.108 18 Q HN 0.792 nan 8.270 nan 0.000 0.522 19 G N 1.674 110.526 108.800 0.086 0.000 2.182 19 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.248 19 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.248 19 G C 0.023 174.957 174.900 0.057 0.000 1.042 19 G CA 0.379 45.519 45.100 0.065 0.000 0.775 19 G HN 0.404 nan 8.290 nan 0.000 0.501 20 V N -4.217 115.730 119.914 0.055 0.000 3.130 20 V HA 0.967 5.087 4.120 -0.000 0.000 0.310 20 V C -2.542 173.570 176.094 0.031 0.000 1.158 20 V CA -2.869 59.460 62.300 0.049 0.000 1.029 20 V CB 2.110 33.962 31.823 0.049 0.000 1.057 20 V HN 0.038 nan 8.190 nan 0.000 0.436 21 P HA 0.323 nan 4.420 nan 0.000 0.271 21 P C 0.172 177.467 177.300 -0.010 0.000 1.218 21 P CA 0.381 63.488 63.100 0.012 0.000 0.780 21 P CB 0.530 32.282 31.700 0.086 0.000 0.901 22 G N 1.796 110.532 108.800 -0.107 0.000 2.639 22 G HA2 0.448 4.408 3.960 -0.000 0.000 0.312 22 G HA3 0.448 4.408 3.960 -0.000 0.000 0.312 22 G C 0.110 174.991 174.900 -0.032 0.000 0.911 22 G CA -0.139 44.865 45.100 -0.159 0.000 1.410 22 G HN 0.632 nan 8.290 nan 0.000 0.469 23 A N 2.761 125.654 122.820 0.122 0.000 2.304 23 A HA 0.576 4.895 4.320 -0.000 0.000 0.271 23 A C 1.002 178.670 177.584 0.139 0.000 1.091 23 A CA -0.380 51.714 52.037 0.094 0.000 0.812 23 A CB 0.092 19.133 19.000 0.068 0.000 1.056 23 A HN 0.911 nan 8.150 nan 0.000 0.489 24 N N -1.468 117.280 118.700 0.079 0.000 2.725 24 N HA -0.155 4.585 4.740 -0.000 0.000 0.249 24 N C -0.390 175.186 175.510 0.111 0.000 1.103 24 N CA 1.090 54.184 53.050 0.074 0.000 0.707 24 N CB -1.260 37.258 38.487 0.051 0.000 1.043 24 N HN 0.759 nan 8.380 nan 0.000 0.553 25 M N 0.806 120.454 119.600 0.079 0.000 2.209 25 M HA 0.194 4.674 4.480 -0.000 0.000 0.355 25 M C -0.276 176.030 176.300 0.010 0.000 1.171 25 M CA -0.201 55.129 55.300 0.050 0.000 1.069 25 M CB 0.792 33.332 32.600 -0.100 0.000 1.622 25 M HN 0.035 nan 8.290 nan 0.000 0.459 26 T N 6.247 120.809 114.554 0.013 0.000 2.814 26 T HA 0.428 4.778 4.350 -0.000 0.000 0.297 26 T C -0.199 174.448 174.700 -0.087 0.000 0.956 26 T CA 0.085 62.166 62.100 -0.031 0.000 1.123 26 T CB -0.030 68.828 68.868 -0.016 0.000 0.902 26 T HN 0.508 nan 8.240 nan 0.000 0.528 27 I N 3.325 123.799 120.570 -0.159 0.000 2.465 27 I HA 0.493 4.663 4.170 -0.000 0.000 0.291 27 I C -0.663 175.300 176.117 -0.256 0.000 1.014 27 I CA -1.073 60.041 61.300 -0.309 0.000 1.093 27 I CB 2.122 39.879 38.000 -0.405 0.000 1.267 27 I HN 0.262 nan 8.210 nan 0.000 0.431 28 V N 6.318 126.067 119.914 -0.275 0.000 2.588 28 V HA 0.440 4.560 4.120 -0.000 0.000 0.304 28 V C -0.649 175.260 176.094 -0.308 0.000 1.042 28 V CA -0.710 61.424 62.300 -0.278 0.000 0.877 28 V CB 2.230 33.910 31.823 -0.238 0.000 0.996 28 V HN 0.425 nan 8.190 nan 0.000 0.425 29 L N 4.719 125.742 121.223 -0.334 0.000 2.313 29 L HA 0.741 5.081 4.340 -0.000 0.000 0.283 29 L C -0.678 176.026 176.870 -0.277 0.000 1.013 29 L CA 0.264 54.996 54.840 -0.180 0.000 0.816 29 L CB 1.144 43.169 42.059 -0.056 0.000 1.236 29 L HN 0.750 nan 8.230 nan 0.000 0.419 30 H N 3.088 122.149 119.070 -0.015 0.000 2.797 30 H HA 0.697 5.253 4.556 -0.000 0.000 0.372 30 H C -0.920 174.461 175.328 0.088 0.000 1.168 30 H CA -0.836 55.229 56.048 0.029 0.000 1.163 30 H CB 1.681 31.396 29.762 -0.077 0.000 1.778 30 H HN 0.514 nan 8.280 nan 0.000 0.551 31 R N 1.723 122.342 120.500 0.200 0.000 2.599 31 R HA 0.357 4.697 4.340 -0.000 0.000 0.295 31 R C -1.184 175.127 176.300 0.019 0.000 0.963 31 R CA -1.121 54.906 56.100 -0.123 0.000 0.883 31 R CB 1.432 31.456 30.300 -0.460 0.000 1.171 31 R HN 0.526 nan 8.270 nan 0.000 0.450 32 L N 2.764 123.867 121.223 -0.200 0.000 2.461 32 L HA 0.110 4.450 4.340 -0.000 0.000 0.272 32 L C -0.358 176.268 176.870 -0.408 0.000 1.197 32 L CA 0.544 55.012 54.840 -0.619 0.000 0.836 32 L CB 0.761 42.311 42.059 -0.848 0.000 1.105 32 L HN 0.607 nan 8.230 nan 0.000 0.477 33 D N 4.715 124.867 120.400 -0.412 0.000 2.348 33 D HA 0.200 4.840 4.640 -0.000 0.000 0.253 33 D C -1.688 174.465 176.300 -0.243 0.000 1.161 33 D CA -1.149 52.693 54.000 -0.263 0.000 0.876 33 D CB 1.301 41.971 40.800 -0.216 0.000 1.160 33 D HN 0.406 nan 8.370 nan 0.000 0.459 34 P HA -0.160 nan 4.420 nan 0.000 0.222 34 P C 0.407 177.627 177.300 -0.133 0.000 1.142 34 P CA 0.654 63.664 63.100 -0.149 0.000 0.788 34 P CB 0.334 31.967 31.700 -0.111 0.000 0.767 35 V N -2.355 117.478 119.914 -0.136 0.000 3.264 35 V HA 0.050 4.170 4.120 -0.000 0.000 0.217 35 V C 1.172 177.192 176.094 -0.123 0.000 1.236 35 V CA 0.788 63.022 62.300 -0.111 0.000 1.287 35 V CB -0.345 31.428 31.823 -0.084 0.000 1.241 35 V HN 0.065 nan 8.190 nan 0.000 0.518 36 S N 1.166 116.786 115.700 -0.132 0.000 2.608 36 S HA 0.117 4.586 4.470 -0.000 0.000 0.261 36 S C 0.760 175.236 174.600 -0.207 0.000 1.314 36 S CA 0.351 58.468 58.200 -0.138 0.000 0.992 36 S CB 1.111 64.240 63.200 -0.117 0.000 0.935 36 S HN 0.564 nan 8.310 nan 0.000 0.564 37 S N -0.259 115.321 115.700 -0.200 0.000 2.618 37 S HA 0.549 5.019 4.470 -0.000 0.000 0.242 37 S C 0.373 174.726 174.600 -0.411 0.000 0.972 37 S CA -0.382 57.642 58.200 -0.293 0.000 1.004 37 S CB -0.753 62.340 63.200 -0.180 0.000 0.778 37 S HN 1.031 nan 8.310 nan 0.000 0.459 38 A N 0.916 123.518 122.820 -0.362 0.000 2.269 38 A HA 0.752 5.072 4.320 -0.000 0.000 0.319 38 A C -0.880 176.445 177.584 -0.432 0.000 1.110 38 A CA -0.931 50.929 52.037 -0.295 0.000 0.847 38 A CB 0.509 19.445 19.000 -0.107 0.000 1.161 38 A HN 0.599 nan 8.150 nan 0.000 0.497 39 W N 0.443 121.703 121.300 -0.068 0.000 2.627 39 W HA 0.454 5.114 4.660 -0.000 0.000 0.339 39 W C -0.172 176.347 176.519 0.001 0.000 1.058 39 W CA -0.480 56.832 57.345 -0.054 0.000 1.223 39 W CB 1.220 30.619 29.460 -0.103 0.000 1.389 39 W HN 0.539 nan 8.180 nan 0.000 0.541 40 N N 2.870 121.709 118.700 0.233 0.000 2.425 40 N HA 0.361 5.101 4.740 -0.000 0.000 0.268 40 N C -0.758 174.860 175.510 0.180 0.000 0.991 40 N CA -0.526 52.611 53.050 0.144 0.000 0.931 40 N CB 1.495 40.013 38.487 0.052 0.000 1.130 40 N HN 0.262 nan 8.380 nan 0.000 0.493 41 I N 2.869 123.513 120.570 0.124 0.000 2.517 41 I HA -0.076 4.094 4.170 -0.000 0.000 0.285 41 I C 1.099 177.187 176.117 -0.047 0.000 1.106 41 I CA -0.184 61.096 61.300 -0.034 0.000 1.402 41 I CB 0.639 38.602 38.000 -0.062 0.000 1.399 41 I HN 0.343 nan 8.210 nan 0.000 0.535 42 L N 4.958 126.134 121.223 -0.079 0.000 2.362 42 L HA 0.244 4.584 4.340 -0.000 0.000 0.204 42 L C 0.604 177.445 176.870 -0.049 0.000 1.060 42 L CA 1.169 55.998 54.840 -0.019 0.000 0.827 42 L CB -0.205 41.887 42.059 0.056 0.000 1.027 42 L HN 0.605 nan 8.230 nan 0.000 0.474 43 T N -1.043 113.447 114.554 -0.107 0.000 3.012 43 T HA 0.463 4.813 4.350 -0.000 0.000 0.330 43 T C -0.531 174.079 174.700 -0.150 0.000 1.321 43 T CA -0.769 61.270 62.100 -0.101 0.000 1.067 43 T CB 2.138 70.963 68.868 -0.072 0.000 1.235 43 T HN 0.095 nan 8.240 nan 0.000 0.479 44 T N -0.170 114.311 114.554 -0.122 0.000 2.807 44 T HA 0.847 5.197 4.350 -0.000 0.000 0.279 44 T C 0.205 174.847 174.700 -0.096 0.000 0.993 44 T CA -0.546 61.478 62.100 -0.127 0.000 0.970 44 T CB 1.666 70.468 68.868 -0.111 0.000 0.950 44 T HN 0.925 nan 8.240 nan 0.000 0.441 45 G N 1.850 110.588 108.800 -0.104 0.000 2.949 45 G HA2 0.764 4.724 3.960 -0.000 0.000 0.285 45 G HA3 0.764 4.724 3.960 -0.000 0.000 0.285 45 G C -1.385 173.474 174.900 -0.068 0.000 1.395 45 G CA -1.205 43.849 45.100 -0.076 0.000 0.901 45 G HN 0.924 nan 8.290 nan 0.000 0.519 46 I N 0.982 121.526 120.570 -0.043 0.000 2.569 46 I HA 0.296 4.466 4.170 -0.000 0.000 0.290 46 I C 0.281 176.391 176.117 -0.011 0.000 1.088 46 I CA -0.877 60.409 61.300 -0.024 0.000 1.047 46 I CB 2.285 40.279 38.000 -0.010 0.000 1.237 46 I HN 0.629 nan 8.210 nan 0.000 0.421 47 T N 1.341 115.895 114.554 -0.000 0.000 2.919 47 T HA 0.197 4.547 4.350 -0.000 0.000 0.302 47 T C 0.201 174.917 174.700 0.026 0.000 1.031 47 T CA -0.712 61.399 62.100 0.017 0.000 1.127 47 T CB 0.625 69.505 68.868 0.021 0.000 0.952 47 T HN 0.691 nan 8.240 nan 0.000 0.540 48 N N 1.686 120.406 118.700 0.033 0.000 2.328 48 N HA 0.117 4.857 4.740 -0.000 0.000 0.277 48 N C 0.524 176.059 175.510 0.042 0.000 1.286 48 N CA -0.539 52.530 53.050 0.032 0.000 0.949 48 N CB -0.072 38.431 38.487 0.027 0.000 1.136 48 N HN 0.517 nan 8.380 nan 0.000 0.550 49 D N -1.549 118.873 120.400 0.036 0.000 2.182 49 D HA -0.159 4.481 4.640 -0.000 0.000 0.201 49 D C 0.360 176.694 176.300 0.056 0.000 0.986 49 D CA 1.348 55.372 54.000 0.039 0.000 0.847 49 D CB -0.298 40.519 40.800 0.028 0.000 0.942 49 D HN 0.685 nan 8.370 nan 0.000 0.467 50 D N -1.334 119.105 120.400 0.066 0.000 2.328 50 D HA 0.158 4.798 4.640 -0.000 0.000 0.221 50 D C 1.222 177.639 176.300 0.195 0.000 1.072 50 D CA 0.616 54.676 54.000 0.099 0.000 0.850 50 D CB 0.001 40.833 40.800 0.052 0.000 0.922 50 D HN 0.179 nan 8.370 nan 0.000 0.516 51 G N 0.656 109.545 108.800 0.148 0.000 2.159 51 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.256 51 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.256 51 G C 0.472 175.515 174.900 0.239 0.000 0.977 51 G CA 0.096 45.285 45.100 0.148 0.000 0.652 51 G HN 0.381 nan 8.290 nan 0.000 0.531 52 R N -1.293 119.325 120.500 0.196 0.000 2.758 52 R HA 0.711 5.051 4.340 -0.000 0.000 0.265 52 R C -0.611 175.739 176.300 0.083 0.000 1.016 52 R CA -0.161 56.035 56.100 0.161 0.000 1.040 52 R CB 1.808 32.171 30.300 0.106 0.000 1.152 52 R HN 0.357 nan 8.270 nan 0.000 0.503 53 C N 3.223 122.562 119.300 0.064 0.000 3.287 53 C HA 0.375 4.835 4.460 -0.000 0.000 0.260 53 C C -2.370 172.627 174.990 0.011 0.000 1.133 53 C CA -1.751 57.279 59.018 0.020 0.000 1.402 53 C CB 0.012 27.747 27.740 -0.009 0.000 1.832 53 C HN 0.603 nan 8.230 nan 0.000 0.509 54 P HA 0.344 nan 4.420 nan 0.000 0.272 54 P C 0.729 178.023 177.300 -0.010 0.000 1.230 54 P CA 1.158 64.261 63.100 0.005 0.000 0.788 54 P CB 0.614 32.316 31.700 0.003 0.000 0.949 55 G N 0.598 109.390 108.800 -0.013 0.000 2.198 55 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.257 55 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.257 55 G C 0.712 175.593 174.900 -0.033 0.000 1.042 55 G CA 0.283 45.371 45.100 -0.021 0.000 0.791 55 G HN 0.469 nan 8.290 nan 0.000 0.502 56 L N -1.261 119.934 121.223 -0.045 0.000 2.046 56 L HA 0.311 4.651 4.340 -0.000 0.000 0.208 56 L C 1.597 178.437 176.870 -0.049 0.000 1.077 56 L CA 1.498 56.303 54.840 -0.058 0.000 0.747 56 L CB 0.013 42.027 42.059 -0.075 0.000 0.896 56 L HN 0.532 nan 8.230 nan 0.000 0.432 57 I N -1.894 118.636 120.570 -0.067 0.000 2.908 57 I HA 0.133 4.303 4.170 -0.000 0.000 0.300 57 I C -0.312 175.782 176.117 -0.039 0.000 1.385 57 I CA -0.631 60.646 61.300 -0.037 0.000 1.004 57 I CB 2.466 40.435 38.000 -0.050 0.000 1.309 57 I HN -0.065 nan 8.210 nan 0.000 0.449 58 T N 1.300 115.863 114.554 0.015 0.000 2.899 58 T HA 0.281 4.631 4.350 -0.000 0.000 0.284 58 T C 0.835 175.577 174.700 0.071 0.000 1.004 58 T CA -0.470 61.647 62.100 0.029 0.000 1.043 58 T CB 1.730 70.623 68.868 0.041 0.000 1.013 58 T HN 0.617 nan 8.240 nan 0.000 0.518 59 K N 0.890 121.336 120.400 0.077 0.000 2.074 59 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 59 K C 2.070 178.773 176.600 0.172 0.000 1.048 59 K CA 1.866 58.239 56.287 0.144 0.000 0.926 59 K CB -0.609 31.955 32.500 0.107 0.000 0.713 59 K HN 0.822 nan 8.250 nan 0.000 0.444 60 E N -0.333 119.938 120.200 0.117 0.000 2.118 60 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 60 E C 1.242 177.916 176.600 0.124 0.000 0.992 60 E CA 1.219 57.681 56.400 0.103 0.000 0.804 60 E CB -0.136 29.606 29.700 0.070 0.000 0.741 60 E HN 0.341 nan 8.360 nan 0.000 0.458 61 N N -0.146 118.644 118.700 0.149 0.000 2.398 61 N HA -0.028 4.712 4.740 -0.000 0.000 0.188 61 N C -0.313 175.371 175.510 0.291 0.000 1.122 61 N CA 0.187 53.341 53.050 0.173 0.000 0.866 61 N CB 0.138 38.710 38.487 0.143 0.000 0.970 61 N HN 0.008 nan 8.380 nan 0.000 0.462 62 F N 3.057 123.064 119.950 0.094 0.000 2.541 62 F HA 0.330 4.857 4.527 -0.000 0.000 0.351 62 F C 0.379 176.253 175.800 0.124 0.000 1.209 62 F CA -1.696 56.365 58.000 0.101 0.000 1.277 62 F CB -0.662 38.357 39.000 0.031 0.000 1.632 62 F HN -0.115 nan 8.300 nan 0.000 0.619 63 I N 0.877 121.486 120.570 0.065 0.000 2.918 63 I HA 0.776 4.946 4.170 -0.000 0.000 0.316 63 I C 0.265 176.311 176.117 -0.119 0.000 1.001 63 I CA -1.333 59.941 61.300 -0.044 0.000 1.142 63 I CB 1.102 39.105 38.000 0.006 0.000 1.356 63 I HN 0.328 nan 8.210 nan 0.000 0.524 64 A N 2.387 125.135 122.820 -0.121 0.000 2.511 64 A HA 0.635 4.955 4.320 -0.000 0.000 0.242 64 A C 0.444 177.987 177.584 -0.069 0.000 1.069 64 A CA 0.734 52.706 52.037 -0.109 0.000 0.763 64 A CB -0.679 18.275 19.000 -0.077 0.000 1.001 64 A HN 1.380 nan 8.150 nan 0.000 0.498 65 G N -0.470 108.302 108.800 -0.047 0.000 2.323 65 G HA2 0.457 4.417 3.960 -0.000 0.000 0.291 65 G HA3 0.457 4.417 3.960 -0.000 0.000 0.291 65 G C -1.520 173.313 174.900 -0.111 0.000 1.278 65 G CA -0.144 44.879 45.100 -0.130 0.000 0.860 65 G HN 1.152 nan 8.290 nan 0.000 0.504 66 V N 0.908 120.687 119.914 -0.226 0.000 2.370 66 V HA 0.593 4.713 4.120 -0.000 0.000 0.283 66 V C -0.862 175.062 176.094 -0.283 0.000 1.023 66 V CA -0.424 61.782 62.300 -0.156 0.000 0.857 66 V CB 0.671 32.426 31.823 -0.113 0.000 0.985 66 V HN 0.571 nan 8.190 nan 0.000 0.443 67 Y N 3.151 123.219 120.300 -0.386 0.000 2.457 67 Y HA 0.607 5.157 4.550 -0.000 0.000 0.333 67 Y C 0.276 175.870 175.900 -0.510 0.000 1.119 67 Y CA -0.689 57.127 58.100 -0.473 0.000 1.143 67 Y CB 1.873 39.865 38.460 -0.780 0.000 1.230 67 Y HN 0.431 nan 8.280 nan 0.000 0.469 68 K N 3.018 123.361 120.400 -0.094 0.000 2.507 68 K HA 0.495 4.815 4.320 -0.000 0.000 0.252 68 K C -1.603 175.025 176.600 0.047 0.000 0.943 68 K CA -0.482 55.721 56.287 -0.139 0.000 0.808 68 K CB 1.014 33.121 32.500 -0.656 0.000 1.142 68 K HN 0.739 nan 8.250 nan 0.000 0.426 69 M N 3.775 123.478 119.600 0.173 0.000 2.205 69 M HA 0.349 4.829 4.480 -0.000 0.000 0.344 69 M C -0.443 175.836 176.300 -0.035 0.000 1.085 69 M CA -0.638 54.687 55.300 0.042 0.000 1.001 69 M CB 1.559 34.208 32.600 0.081 0.000 1.626 69 M HN 0.434 nan 8.290 nan 0.000 0.442 70 R N 3.392 123.797 120.500 -0.158 0.000 2.338 70 R HA 0.541 4.881 4.340 -0.000 0.000 0.317 70 R C -1.819 174.351 176.300 -0.216 0.000 0.968 70 R CA -0.296 55.756 56.100 -0.081 0.000 0.849 70 R CB 0.930 31.190 30.300 -0.067 0.000 1.128 70 R HN 0.513 nan 8.270 nan 0.000 0.448 71 F N 2.592 122.513 119.950 -0.049 0.000 2.415 71 F HA 0.257 4.784 4.527 -0.000 0.000 0.348 71 F C 0.530 176.319 175.800 -0.017 0.000 1.119 71 F CA -0.767 57.189 58.000 -0.074 0.000 1.069 71 F CB 1.713 40.623 39.000 -0.149 0.000 1.124 71 F HN 0.320 nan 8.300 nan 0.000 0.472 72 E N 2.388 122.666 120.200 0.129 0.000 1.852 72 E HA 0.026 4.376 4.350 -0.000 0.000 0.276 72 E C 1.253 177.956 176.600 0.171 0.000 1.163 72 E CA 0.084 56.569 56.400 0.142 0.000 1.117 72 E CB 0.179 29.931 29.700 0.087 0.000 1.124 72 E HN 0.773 nan 8.360 nan 0.000 0.458 73 T N -1.833 112.836 114.554 0.192 0.000 2.812 73 T HA -0.106 4.244 4.350 -0.000 0.000 0.264 73 T C 1.956 176.869 174.700 0.354 0.000 1.042 73 T CA 0.953 63.192 62.100 0.231 0.000 1.140 73 T CB -0.180 68.820 68.868 0.219 0.000 0.870 73 T HN 0.341 nan 8.240 nan 0.000 0.445 74 G N 2.086 111.053 108.800 0.278 0.000 2.476 74 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 74 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 74 G C 1.724 176.758 174.900 0.225 0.000 1.164 74 G CA 0.856 46.100 45.100 0.240 0.000 0.768 74 G HN 0.562 nan 8.290 nan 0.000 0.560 75 K N -0.739 119.773 120.400 0.186 0.000 2.097 75 K HA -0.047 4.272 4.320 -0.000 0.000 0.205 75 K C 2.204 178.886 176.600 0.136 0.000 1.050 75 K CA 1.035 57.404 56.287 0.136 0.000 0.938 75 K CB -0.315 32.244 32.500 0.099 0.000 0.718 75 K HN 0.456 nan 8.250 nan 0.000 0.442 76 Y N 0.384 120.689 120.300 0.008 0.000 2.114 76 Y HA -0.275 4.275 4.550 -0.000 0.000 0.284 76 Y C 1.877 177.706 175.900 -0.118 0.000 1.143 76 Y CA 1.583 59.619 58.100 -0.107 0.000 1.135 76 Y CB -0.454 37.877 38.460 -0.215 0.000 0.980 76 Y HN 0.063 nan 8.280 nan 0.000 0.499 77 W N 1.128 122.471 121.300 0.072 0.000 2.358 77 W HA -0.198 4.462 4.660 -0.000 0.000 0.303 77 W C 2.576 179.045 176.519 -0.084 0.000 1.208 77 W CA 1.398 58.709 57.345 -0.056 0.000 1.274 77 W CB -0.460 29.036 29.460 0.059 0.000 1.138 77 W HN 0.172 nan 8.180 nan 0.000 0.515 78 D N 0.222 120.741 120.400 0.198 0.000 2.149 78 D HA -0.201 4.439 4.640 -0.000 0.000 0.198 78 D C 2.122 178.439 176.300 0.029 0.000 0.990 78 D CA 1.674 55.735 54.000 0.101 0.000 0.839 78 D CB -0.030 40.823 40.800 0.089 0.000 0.948 78 D HN 0.151 nan 8.370 nan 0.000 0.460 79 A N 0.377 123.179 122.820 -0.030 0.000 2.067 79 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 79 A C 2.329 179.850 177.584 -0.105 0.000 1.158 79 A CA 0.542 52.535 52.037 -0.074 0.000 0.661 79 A CB -0.379 18.557 19.000 -0.107 0.000 0.801 79 A HN 0.316 nan 8.150 nan 0.000 0.452 80 L N -1.778 119.366 121.223 -0.131 0.000 2.509 80 L HA 0.197 4.536 4.340 -0.000 0.000 0.222 80 L C 1.572 178.456 176.870 0.024 0.000 1.123 80 L CA 0.620 55.405 54.840 -0.091 0.000 0.856 80 L CB -0.045 41.926 42.059 -0.145 0.000 0.985 80 L HN 0.564 nan 8.230 nan 0.000 0.456 81 G N 0.498 109.325 108.800 0.046 0.000 2.141 81 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.195 81 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.195 81 G C -0.128 174.820 174.900 0.080 0.000 1.012 81 G CA -0.353 44.780 45.100 0.055 0.000 0.696 81 G HN 0.406 nan 8.290 nan 0.000 0.508 82 E N -0.600 119.675 120.200 0.126 0.000 2.393 82 E HA 0.553 4.903 4.350 -0.000 0.000 0.273 82 E C -0.457 176.184 176.600 0.069 0.000 0.918 82 E CA -0.658 55.798 56.400 0.094 0.000 0.773 82 E CB 1.869 31.629 29.700 0.100 0.000 1.275 82 E HN 0.096 nan 8.360 nan 0.000 0.451 83 T N -0.183 114.356 114.554 -0.025 0.000 2.904 83 T HA 0.223 4.573 4.350 -0.000 0.000 0.290 83 T C -0.622 173.920 174.700 -0.263 0.000 1.018 83 T CA -0.244 61.816 62.100 -0.068 0.000 1.075 83 T CB 0.511 69.351 68.868 -0.047 0.000 0.986 83 T HN 0.503 nan 8.240 nan 0.000 0.523 84 C N 5.327 124.504 119.300 -0.204 0.000 2.456 84 C HA 0.552 5.012 4.460 -0.000 0.000 0.325 84 C C 1.468 176.262 174.990 -0.327 0.000 1.217 84 C CA -1.021 57.787 59.018 -0.350 0.000 1.687 84 C CB -0.286 27.468 27.740 0.023 0.000 2.270 84 C HN 1.043 nan 8.230 nan 0.000 0.499 85 F N 3.343 122.808 119.950 -0.807 0.000 2.161 85 F HA 0.094 4.621 4.527 -0.000 0.000 0.300 85 F C 0.238 175.694 175.800 -0.574 0.000 1.089 85 F CA 1.303 58.858 58.000 -0.742 0.000 1.282 85 F CB -0.227 38.167 39.000 -1.009 0.000 1.010 85 F HN 0.686 nan 8.300 nan 0.000 0.485 86 Y N 1.386 121.617 120.300 -0.115 0.000 2.369 86 Y HA 0.319 4.869 4.550 -0.000 0.000 0.337 86 Y C -1.419 174.401 175.900 -0.133 0.000 0.961 86 Y CA -3.209 54.781 58.100 -0.183 0.000 1.186 86 Y CB 0.110 38.543 38.460 -0.044 0.000 1.139 86 Y HN -0.129 nan 8.280 nan 0.000 0.494 87 P HA -0.144 nan 4.420 nan 0.000 0.218 87 P C -0.777 176.605 177.300 0.137 0.000 1.149 87 P CA 1.620 64.727 63.100 0.012 0.000 0.817 87 P CB 0.176 31.870 31.700 -0.011 0.000 0.785 88 Y N -4.903 115.440 120.300 0.072 0.000 2.656 88 Y HA 0.624 5.174 4.550 -0.000 0.000 0.334 88 Y C -1.469 174.420 175.900 -0.019 0.000 1.179 88 Y CA -1.758 56.366 58.100 0.039 0.000 1.050 88 Y CB 0.566 39.037 38.460 0.018 0.000 1.308 88 Y HN -0.414 nan 8.280 nan 0.000 0.456 89 V N 1.829 121.791 119.914 0.080 0.000 2.448 89 V HA 0.431 4.551 4.120 -0.000 0.000 0.295 89 V C -0.749 175.413 176.094 0.113 0.000 1.025 89 V CA -0.727 61.481 62.300 -0.154 0.000 0.859 89 V CB 1.540 32.969 31.823 -0.656 0.000 0.988 89 V HN 0.807 nan 8.190 nan 0.000 0.431 90 E N 4.530 124.793 120.200 0.106 0.000 2.176 90 E HA 0.580 4.930 4.350 -0.000 0.000 0.267 90 E C -1.203 175.476 176.600 0.131 0.000 0.893 90 E CA -0.527 55.949 56.400 0.127 0.000 0.761 90 E CB 2.490 32.232 29.700 0.071 0.000 1.133 90 E HN 0.546 nan 8.360 nan 0.000 0.409 91 I N 3.434 124.132 120.570 0.213 0.000 2.355 91 I HA 0.232 4.402 4.170 -0.000 0.000 0.288 91 I C -0.609 175.708 176.117 0.333 0.000 0.999 91 I CA -0.879 60.582 61.300 0.268 0.000 1.163 91 I CB 1.454 39.640 38.000 0.311 0.000 1.316 91 I HN 0.173 nan 8.210 nan 0.000 0.454 92 V N 7.516 127.587 119.914 0.262 0.000 2.439 92 V HA 0.505 4.625 4.120 -0.000 0.000 0.282 92 V C -0.377 175.904 176.094 0.313 0.000 1.039 92 V CA -0.482 61.940 62.300 0.203 0.000 0.913 92 V CB 0.901 32.822 31.823 0.163 0.000 0.983 92 V HN 0.571 nan 8.190 nan 0.000 0.460 93 F N 1.120 121.167 119.950 0.161 0.000 2.631 93 F HA 0.780 5.307 4.527 -0.000 0.000 0.308 93 F C -0.333 175.542 175.800 0.126 0.000 1.097 93 F CA -0.924 57.151 58.000 0.125 0.000 0.952 93 F CB 1.398 40.458 39.000 0.099 0.000 1.307 93 F HN 0.245 nan 8.300 nan 0.000 0.450 94 T N 4.145 118.833 114.554 0.224 0.000 2.795 94 T HA 0.575 4.925 4.350 -0.000 0.000 0.282 94 T C -0.430 174.317 174.700 0.079 0.000 0.980 94 T CA -0.374 61.791 62.100 0.108 0.000 1.012 94 T CB 0.982 69.897 68.868 0.078 0.000 0.936 94 T HN 0.409 nan 8.240 nan 0.000 0.457 95 I N 4.066 124.637 120.570 0.002 0.000 2.355 95 I HA 0.271 4.441 4.170 -0.000 0.000 0.288 95 I C 1.485 177.554 176.117 -0.081 0.000 0.999 95 I CA -0.449 60.754 61.300 -0.161 0.000 1.163 95 I CB 1.015 38.781 38.000 -0.390 0.000 1.316 95 I HN 0.844 nan 8.210 nan 0.000 0.454 96 T N 1.775 116.320 114.554 -0.015 0.000 2.999 96 T HA 0.123 4.473 4.350 -0.000 0.000 0.247 96 T C 0.697 175.414 174.700 0.028 0.000 1.012 96 T CA 0.075 62.179 62.100 0.006 0.000 1.048 96 T CB 0.220 69.107 68.868 0.031 0.000 1.020 96 T HN 0.355 nan 8.240 nan 0.000 0.478 97 N N 1.953 120.717 118.700 0.105 0.000 2.589 97 N HA 0.220 4.959 4.740 -0.000 0.000 0.232 97 N C 0.652 176.272 175.510 0.183 0.000 1.015 97 N CA 0.041 53.172 53.050 0.135 0.000 0.931 97 N CB 1.385 39.966 38.487 0.157 0.000 1.150 97 N HN 0.260 nan 8.380 nan 0.000 0.512 98 T N 0.687 115.278 114.554 0.062 0.000 3.118 98 T HA -0.037 4.313 4.350 -0.000 0.000 0.260 98 T C 1.241 176.062 174.700 0.201 0.000 1.139 98 T CA 1.306 63.417 62.100 0.018 0.000 1.085 98 T CB 0.048 68.858 68.868 -0.097 0.000 0.934 98 T HN 0.506 nan 8.240 nan 0.000 0.518 99 S N -0.142 115.662 115.700 0.173 0.000 2.575 99 S HA 0.267 4.737 4.470 -0.000 0.000 0.215 99 S C 0.682 175.378 174.600 0.160 0.000 0.966 99 S CA -0.487 57.809 58.200 0.160 0.000 0.911 99 S CB -0.019 63.240 63.200 0.098 0.000 0.780 99 S HN 0.582 nan 8.310 nan 0.000 0.514 100 Q N 1.102 121.008 119.800 0.177 0.000 2.227 100 Q HA 0.269 4.609 4.340 -0.000 0.000 0.245 100 Q C -0.397 175.627 176.000 0.039 0.000 0.926 100 Q CA -0.598 55.217 55.803 0.020 0.000 0.895 100 Q CB 0.779 29.380 28.738 -0.228 0.000 1.230 100 Q HN 0.438 nan 8.270 nan 0.000 0.450 101 H N 1.380 120.377 119.070 -0.122 0.000 2.848 101 H HA 0.062 4.618 4.556 -0.000 0.000 0.341 101 H C -1.282 173.864 175.328 -0.303 0.000 1.060 101 H CA 0.568 56.548 56.048 -0.113 0.000 1.444 101 H CB 0.293 30.007 29.762 -0.081 0.000 1.446 101 H HN 0.498 nan 8.280 nan 0.000 0.583 102 Y N 3.695 123.694 120.300 -0.502 0.000 2.331 102 Y HA 0.161 4.711 4.550 -0.000 0.000 0.334 102 Y C 0.223 175.893 175.900 -0.384 0.000 0.960 102 Y CA -0.657 57.274 58.100 -0.283 0.000 1.130 102 Y CB 0.974 39.363 38.460 -0.119 0.000 1.164 102 Y HN 0.600 nan 8.280 nan 0.000 0.458 103 H N 3.539 122.548 119.070 -0.102 0.000 2.504 103 H HA 0.612 5.168 4.556 -0.000 0.000 0.322 103 H C -1.522 173.780 175.328 -0.044 0.000 1.055 103 H CA -0.626 55.405 56.048 -0.028 0.000 1.231 103 H CB 1.361 31.172 29.762 0.083 0.000 1.417 103 H HN 0.534 nan 8.280 nan 0.000 0.472 104 V N 9.103 128.784 119.914 -0.390 0.000 2.380 104 V HA 0.210 4.330 4.120 -0.000 0.000 0.268 104 V C -2.314 173.620 176.094 -0.267 0.000 1.008 104 V CA -1.148 60.957 62.300 -0.325 0.000 0.823 104 V CB 1.024 32.588 31.823 -0.432 0.000 1.053 104 V HN 0.702 nan 8.190 nan 0.000 0.446 105 P HA 0.577 nan 4.420 nan 0.000 0.284 105 P C -1.241 175.893 177.300 -0.277 0.000 1.287 105 P CA -0.801 62.153 63.100 -0.243 0.000 0.824 105 P CB 2.734 34.332 31.700 -0.170 0.000 1.180 106 L N 0.878 121.872 121.223 -0.381 0.000 2.409 106 L HA 0.528 4.868 4.340 -0.000 0.000 0.272 106 L C -1.342 175.341 176.870 -0.311 0.000 0.980 106 L CA -0.886 53.654 54.840 -0.501 0.000 0.826 106 L CB 1.516 42.928 42.059 -1.079 0.000 1.268 106 L HN 0.158 nan 8.230 nan 0.000 0.407 107 L N 5.497 126.615 121.223 -0.174 0.000 2.282 107 L HA 0.752 5.092 4.340 -0.000 0.000 0.288 107 L C -1.513 175.345 176.870 -0.020 0.000 1.033 107 L CA -0.196 54.591 54.840 -0.089 0.000 0.807 107 L CB 1.466 43.508 42.059 -0.028 0.000 1.209 107 L HN 0.718 nan 8.230 nan 0.000 0.423 108 L N 4.686 125.920 121.223 0.019 0.000 2.464 108 L HA 0.785 5.125 4.340 -0.000 0.000 0.266 108 L C -0.427 176.630 176.870 0.311 0.000 0.965 108 L CA 0.211 55.138 54.840 0.146 0.000 0.833 108 L CB 2.172 44.258 42.059 0.045 0.000 1.296 108 L HN 0.807 nan 8.230 nan 0.000 0.405 109 S N 3.555 119.475 115.700 0.367 0.000 2.823 109 S HA 0.610 5.080 4.470 -0.000 0.000 0.316 109 S C 0.765 175.465 174.600 0.167 0.000 1.116 109 S CA -0.792 57.635 58.200 0.377 0.000 0.911 109 S CB 1.374 64.705 63.200 0.219 0.000 1.276 109 S HN 0.641 nan 8.310 nan 0.000 0.565 110 R N -0.775 119.506 120.500 -0.366 0.000 2.235 110 R HA 0.153 4.493 4.340 -0.000 0.000 0.213 110 R C -0.006 175.851 176.300 -0.739 0.000 1.059 110 R CA 1.159 56.747 56.100 -0.854 0.000 0.997 110 R CB -0.366 29.280 30.300 -1.089 0.000 0.884 110 R HN 0.631 nan 8.270 nan 0.000 0.462 111 F N -0.700 119.256 119.950 0.011 0.000 2.825 111 F HA 0.174 4.701 4.527 -0.000 0.000 0.322 111 F C 0.068 176.016 175.800 0.246 0.000 1.127 111 F CA -0.513 57.496 58.000 0.015 0.000 1.164 111 F CB 0.977 39.865 39.000 -0.186 0.000 1.101 111 F HN -0.186 nan 8.300 nan 0.000 0.529 112 S N -0.172 115.814 115.700 0.477 0.000 2.570 112 S HA 0.784 5.254 4.470 -0.000 0.000 0.270 112 S C -1.320 173.451 174.600 0.284 0.000 1.149 112 S CA -0.672 57.727 58.200 0.331 0.000 0.837 112 S CB 2.324 65.626 63.200 0.169 0.000 1.124 112 S HN 0.270 nan 8.310 nan 0.000 0.465 113 Y N -1.085 119.208 120.300 -0.012 0.000 2.624 113 Y HA 0.843 5.393 4.550 -0.000 0.000 0.334 113 Y C -0.915 174.917 175.900 -0.114 0.000 1.155 113 Y CA -0.534 57.501 58.100 -0.108 0.000 1.046 113 Y CB 0.985 39.294 38.460 -0.251 0.000 1.316 113 Y HN 1.274 nan 8.280 nan 0.000 0.457 114 S N 0.832 116.612 115.700 0.133 0.000 2.596 114 S HA 0.848 5.318 4.470 -0.000 0.000 0.270 114 S C -1.280 173.342 174.600 0.036 0.000 1.155 114 S CA -0.388 57.846 58.200 0.056 0.000 0.827 114 S CB 1.947 65.143 63.200 -0.006 0.000 1.130 114 S HN 1.224 nan 8.310 nan 0.000 0.467 115 T N 0.161 114.724 114.554 0.015 0.000 2.868 115 T HA 0.778 5.128 4.350 -0.000 0.000 0.306 115 T C -1.690 173.005 174.700 -0.008 0.000 1.224 115 T CA -0.234 61.848 62.100 -0.029 0.000 1.012 115 T CB 1.834 70.675 68.868 -0.045 0.000 1.221 115 T HN 0.912 nan 8.240 nan 0.000 0.499 116 T N 2.796 117.341 114.554 -0.015 0.000 2.956 116 T HA 0.472 4.822 4.350 -0.000 0.000 0.312 116 T C -1.089 173.617 174.700 0.010 0.000 1.151 116 T CA -0.830 61.276 62.100 0.011 0.000 1.024 116 T CB 1.645 70.531 68.868 0.030 0.000 1.140 116 T HN 0.567 nan 8.240 nan 0.000 0.473 117 R N 1.768 122.284 120.500 0.027 0.000 2.370 117 R HA 0.492 4.832 4.340 -0.000 0.000 0.309 117 R C 0.157 176.499 176.300 0.070 0.000 1.059 117 R CA -0.121 56.002 56.100 0.039 0.000 0.981 117 R CB 0.221 30.569 30.300 0.079 0.000 0.972 117 R HN 0.892 nan 8.270 nan 0.000 0.437 118 G N 1.884 110.750 108.800 0.110 0.000 2.471 118 G HA2 0.406 4.366 3.960 -0.000 0.000 0.332 118 G HA3 0.406 4.366 3.960 -0.000 0.000 0.332 118 G C -0.816 174.146 174.900 0.104 0.000 1.176 118 G CA -0.415 44.776 45.100 0.152 0.000 0.949 118 G HN 0.607 nan 8.290 nan 0.000 0.488 119 S N 0.000 115.735 115.700 0.058 0.000 2.498 119 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 119 S CA 0.000 58.214 58.200 0.023 0.000 1.107 119 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517