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_C 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 54.843 54.840 0.005 0.000 0.813 6 L CB 0.000 42.061 42.059 0.004 0.000 0.961 7 S N 3.520 119.216 115.700 -0.006 0.000 2.546 7 S HA 0.171 4.639 4.470 -0.004 0.000 0.290 7 S C -1.253 173.291 174.600 -0.092 0.000 1.290 7 S CA -0.624 57.540 58.200 -0.061 0.000 1.069 7 S CB 0.679 63.838 63.200 -0.068 0.000 0.846 7 S HN 0.510 nan 8.310 nan 0.000 0.495 8 P HA 0.123 nan 4.420 nan 0.000 0.245 8 P C -0.191 176.595 177.300 -0.857 0.000 1.212 8 P CA 0.043 62.878 63.100 -0.441 0.000 0.774 8 P CB 0.056 31.451 31.700 -0.509 0.000 0.999 9 L N 0.838 121.649 121.223 -0.686 0.000 2.313 9 L HA 0.486 4.824 4.340 -0.004 0.000 0.283 9 L C -0.219 176.528 176.870 -0.205 0.000 1.013 9 L CA -0.767 53.781 54.840 -0.487 0.000 0.816 9 L CB 1.501 43.313 42.059 -0.410 0.000 1.236 9 L HN -0.122 nan 8.230 nan 0.000 0.419 10 S N 2.435 118.099 115.700 -0.061 0.000 2.667 10 S HA 0.922 5.389 4.470 -0.004 0.000 0.292 10 S C -0.344 174.325 174.600 0.116 0.000 1.126 10 S CA -0.558 57.731 58.200 0.148 0.000 0.881 10 S CB 2.012 65.446 63.200 0.390 0.000 1.132 10 S HN 0.762 nan 8.310 nan 0.000 0.492 11 T N -0.732 113.899 114.554 0.130 0.000 2.754 11 T HA 0.564 4.911 4.350 -0.004 0.000 0.296 11 T C -2.162 172.662 174.700 0.206 0.000 1.205 11 T CA -0.502 61.603 62.100 0.009 0.000 1.009 11 T CB 1.468 70.382 68.868 0.075 0.000 1.368 11 T HN 0.910 nan 8.240 nan 0.000 0.509 12 H N 0.349 119.425 119.070 0.010 0.000 3.129 12 H HA 0.527 5.080 4.556 -0.004 0.000 0.342 12 H C -2.142 173.188 175.328 0.002 0.000 1.092 12 H CA -0.531 55.562 56.048 0.076 0.000 1.310 12 H CB 1.440 31.317 29.762 0.192 0.000 1.932 12 H HN 0.444 nan 8.280 nan 0.000 0.507 13 V N 6.647 126.392 119.914 -0.283 0.000 2.417 13 V HA 0.326 4.444 4.120 -0.004 0.000 0.291 13 V C 0.021 175.794 176.094 -0.537 0.000 1.024 13 V CA -0.626 61.456 62.300 -0.363 0.000 0.861 13 V CB 1.620 33.295 31.823 -0.247 0.000 0.985 13 V HN 0.529 nan 8.190 nan 0.000 0.436 14 L N 4.397 125.349 121.223 -0.452 0.000 2.313 14 L HA 0.550 4.887 4.340 -0.004 0.000 0.283 14 L C 0.111 176.882 176.870 -0.165 0.000 1.013 14 L CA -0.467 54.190 54.840 -0.305 0.000 0.816 14 L CB 1.633 43.559 42.059 -0.222 0.000 1.236 14 L HN 0.644 nan 8.230 nan 0.000 0.419 15 N N 3.576 122.224 118.700 -0.087 0.000 2.439 15 N HA 0.168 4.906 4.740 -0.004 0.000 0.243 15 N C 0.455 176.029 175.510 0.107 0.000 1.088 15 N CA 0.129 53.200 53.050 0.035 0.000 0.940 15 N CB 1.745 40.276 38.487 0.073 0.000 1.180 15 N HN 0.739 nan 8.380 nan 0.000 0.505 16 A N 3.516 126.415 122.820 0.131 0.000 2.119 16 A HA 0.090 4.407 4.320 -0.004 0.000 0.216 16 A C 1.994 179.671 177.584 0.156 0.000 1.152 16 A CA 1.140 53.250 52.037 0.121 0.000 0.708 16 A CB -0.325 18.735 19.000 0.100 0.000 0.805 16 A HN 0.697 nan 8.150 nan 0.000 0.460 17 A N -0.875 122.088 122.820 0.238 0.000 1.969 17 A HA -0.130 4.188 4.320 -0.004 0.000 0.218 17 A C 1.956 179.648 177.584 0.179 0.000 1.169 17 A CA 1.677 53.845 52.037 0.218 0.000 0.635 17 A CB -0.218 18.950 19.000 0.280 0.000 0.810 17 A HN 0.591 nan 8.150 nan 0.000 0.445 18 Q N -2.529 117.382 119.800 0.184 0.000 2.185 18 Q HA 0.314 4.651 4.340 -0.004 0.000 0.234 18 Q C 0.747 176.806 176.000 0.099 0.000 0.819 18 Q CA 0.307 56.193 55.803 0.137 0.000 0.961 18 Q CB 0.849 29.677 28.738 0.150 0.000 1.140 18 Q HN 0.790 nan 8.270 nan 0.000 0.492 19 G N 1.491 110.348 108.800 0.094 0.000 2.295 19 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.287 19 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.287 19 G C 0.028 174.966 174.900 0.062 0.000 1.055 19 G CA 0.579 45.721 45.100 0.070 0.000 0.922 19 G HN 0.403 nan 8.290 nan 0.000 0.503 20 V N -4.425 115.527 119.914 0.062 0.000 3.160 20 V HA 0.957 5.074 4.120 -0.004 0.000 0.310 20 V C -2.556 173.559 176.094 0.034 0.000 1.181 20 V CA -2.963 59.370 62.300 0.055 0.000 1.047 20 V CB 2.095 33.953 31.823 0.058 0.000 1.068 20 V HN 0.038 nan 8.190 nan 0.000 0.441 21 P HA 0.320 nan 4.420 nan 0.000 0.271 21 P C 0.193 177.479 177.300 -0.022 0.000 1.218 21 P CA 0.364 63.470 63.100 0.010 0.000 0.780 21 P CB 0.530 32.285 31.700 0.092 0.000 0.901 22 G N 1.943 110.662 108.800 -0.136 0.000 2.741 22 G HA2 0.429 4.386 3.960 -0.004 0.000 0.301 22 G HA3 0.429 4.386 3.960 -0.004 0.000 0.301 22 G C 0.143 174.989 174.900 -0.090 0.000 0.834 22 G CA -0.133 44.822 45.100 -0.241 0.000 1.683 22 G HN 0.632 nan 8.290 nan 0.000 0.506 23 A N 2.658 125.527 122.820 0.082 0.000 2.322 23 A HA 0.542 4.859 4.320 -0.004 0.000 0.269 23 A C 1.013 178.670 177.584 0.123 0.000 1.094 23 A CA -0.327 51.759 52.037 0.081 0.000 0.807 23 A CB 0.041 19.082 19.000 0.069 0.000 1.047 23 A HN 0.932 nan 8.150 nan 0.000 0.487 24 N N -1.194 117.549 118.700 0.072 0.000 2.725 24 N HA -0.168 4.570 4.740 -0.004 0.000 0.249 24 N C -0.340 175.232 175.510 0.103 0.000 1.103 24 N CA 1.015 54.106 53.050 0.068 0.000 0.707 24 N CB -1.277 37.238 38.487 0.047 0.000 1.043 24 N HN 0.767 nan 8.380 nan 0.000 0.553 25 M N 1.111 120.757 119.600 0.077 0.000 2.157 25 M HA 0.178 4.655 4.480 -0.004 0.000 0.354 25 M C -0.306 176.002 176.300 0.014 0.000 1.170 25 M CA -0.184 55.146 55.300 0.050 0.000 1.060 25 M CB 0.737 33.276 32.600 -0.100 0.000 1.615 25 M HN 0.042 nan 8.290 nan 0.000 0.460 26 T N 6.338 120.901 114.554 0.015 0.000 2.870 26 T HA 0.406 4.753 4.350 -0.004 0.000 0.300 26 T C -0.111 174.544 174.700 -0.075 0.000 0.989 26 T CA 0.079 62.164 62.100 -0.024 0.000 1.139 26 T CB 0.049 68.908 68.868 -0.015 0.000 0.920 26 T HN 0.520 nan 8.240 nan 0.000 0.537 27 I N 3.144 123.632 120.570 -0.136 0.000 2.465 27 I HA 0.464 4.631 4.170 -0.004 0.000 0.291 27 I C -0.690 175.291 176.117 -0.227 0.000 1.014 27 I CA -1.125 60.011 61.300 -0.272 0.000 1.093 27 I CB 2.134 39.926 38.000 -0.346 0.000 1.267 27 I HN 0.274 nan 8.210 nan 0.000 0.431 28 V N 6.367 126.132 119.914 -0.249 0.000 2.444 28 V HA 0.399 4.516 4.120 -0.004 0.000 0.294 28 V C -0.538 175.404 176.094 -0.254 0.000 1.022 28 V CA -0.687 61.472 62.300 -0.234 0.000 0.850 28 V CB 2.074 33.785 31.823 -0.186 0.000 0.992 28 V HN 0.440 nan 8.190 nan 0.000 0.426 29 L N 5.098 126.161 121.223 -0.266 0.000 2.296 29 L HA 0.717 5.055 4.340 -0.004 0.000 0.286 29 L C -0.557 176.182 176.870 -0.218 0.000 1.023 29 L CA 0.302 55.068 54.840 -0.123 0.000 0.812 29 L CB 0.912 42.962 42.059 -0.015 0.000 1.223 29 L HN 0.725 nan 8.230 nan 0.000 0.421 30 H N 3.467 122.556 119.070 0.032 0.000 2.670 30 H HA 0.715 5.268 4.556 -0.005 0.000 0.361 30 H C -0.800 174.626 175.328 0.162 0.000 1.169 30 H CA -0.808 55.297 56.048 0.095 0.000 1.198 30 H CB 1.550 31.352 29.762 0.067 0.000 1.700 30 H HN 0.520 nan 8.280 nan 0.000 0.542 31 R N 1.857 122.499 120.500 0.236 0.000 2.621 31 R HA 0.344 4.681 4.340 -0.004 0.000 0.292 31 R C -1.331 174.906 176.300 -0.106 0.000 0.969 31 R CA -1.202 54.837 56.100 -0.101 0.000 0.887 31 R CB 1.523 31.538 30.300 -0.477 0.000 1.180 31 R HN 0.564 nan 8.270 nan 0.000 0.450 32 L N 3.926 124.876 121.223 -0.455 0.000 2.418 32 L HA 0.116 4.453 4.340 -0.004 0.000 0.274 32 L C -0.262 176.312 176.870 -0.495 0.000 1.135 32 L CA 0.341 54.665 54.840 -0.861 0.000 0.870 32 L CB 0.590 41.969 42.059 -1.134 0.000 1.154 32 L HN 0.523 nan 8.230 nan 0.000 0.462 33 D N 7.148 127.306 120.400 -0.403 0.000 2.358 33 D HA 0.133 4.771 4.640 -0.004 0.000 0.258 33 D C -1.942 174.201 176.300 -0.262 0.000 1.223 33 D CA -1.767 52.074 54.000 -0.264 0.000 0.886 33 D CB 1.599 42.287 40.800 -0.187 0.000 1.120 33 D HN 0.384 nan 8.370 nan 0.000 0.482 34 P HA 0.011 nan 4.420 nan 0.000 0.249 34 P C 0.846 178.064 177.300 -0.136 0.000 1.241 34 P CA 0.147 63.140 63.100 -0.179 0.000 0.781 34 P CB 0.513 32.122 31.700 -0.151 0.000 1.088 35 V N -1.521 118.317 119.914 -0.127 0.000 2.784 35 V HA 0.024 4.142 4.120 -0.004 0.000 0.231 35 V C 1.611 177.646 176.094 -0.099 0.000 1.128 35 V CA 1.157 63.398 62.300 -0.097 0.000 1.178 35 V CB -0.961 30.814 31.823 -0.079 0.000 0.943 35 V HN 0.180 nan 8.190 nan 0.000 0.500 36 S N 0.259 115.896 115.700 -0.105 0.000 2.546 36 S HA 0.136 4.604 4.470 -0.004 0.000 0.265 36 S C 0.964 175.477 174.600 -0.144 0.000 1.190 36 S CA 0.411 58.549 58.200 -0.103 0.000 1.014 36 S CB 0.959 64.107 63.200 -0.087 0.000 1.087 36 S HN 0.265 nan 8.310 nan 0.000 0.525 37 S N 0.390 116.003 115.700 -0.143 0.000 2.556 37 S HA 0.464 4.932 4.470 -0.004 0.000 0.216 37 S C 0.699 175.124 174.600 -0.292 0.000 0.970 37 S CA -0.016 58.064 58.200 -0.201 0.000 0.912 37 S CB -0.392 62.728 63.200 -0.133 0.000 0.790 37 S HN 0.938 nan 8.310 nan 0.000 0.504 38 A N 1.281 123.965 122.820 -0.227 0.000 2.511 38 A HA 0.288 4.605 4.320 -0.004 0.000 0.242 38 A C -0.565 176.846 177.584 -0.289 0.000 1.069 38 A CA -0.142 51.785 52.037 -0.184 0.000 0.763 38 A CB -0.080 18.867 19.000 -0.088 0.000 1.001 38 A HN 0.582 nan 8.150 nan 0.000 0.498 39 W N 2.411 123.674 121.300 -0.062 0.000 2.345 39 W HA 0.285 4.943 4.660 -0.004 0.000 0.308 39 W C 0.079 176.608 176.519 0.016 0.000 1.273 39 W CA -0.236 57.076 57.345 -0.055 0.000 1.243 39 W CB 0.716 30.097 29.460 -0.131 0.000 1.260 39 W HN 0.574 nan 8.180 nan 0.000 0.509 40 N N 4.392 123.243 118.700 0.252 0.000 2.408 40 N HA 0.351 5.089 4.740 -0.004 0.000 0.280 40 N C -0.225 175.390 175.510 0.174 0.000 1.002 40 N CA -0.581 52.568 53.050 0.166 0.000 0.907 40 N CB 1.459 39.974 38.487 0.046 0.000 1.161 40 N HN 0.247 nan 8.380 nan 0.000 0.488 41 I N 2.472 123.101 120.570 0.098 0.000 2.710 41 I HA -0.152 4.015 4.170 -0.004 0.000 0.286 41 I C 1.040 177.109 176.117 -0.081 0.000 1.181 41 I CA -0.041 61.177 61.300 -0.136 0.000 1.430 41 I CB 0.638 38.538 38.000 -0.167 0.000 1.367 41 I HN 0.338 nan 8.210 nan 0.000 0.577 42 L N 4.055 125.213 121.223 -0.108 0.000 2.435 42 L HA 0.203 4.541 4.340 -0.004 0.000 0.195 42 L C 0.840 177.681 176.870 -0.049 0.000 1.072 42 L CA 1.295 56.117 54.840 -0.029 0.000 0.833 42 L CB -0.150 41.937 42.059 0.046 0.000 1.081 42 L HN 0.748 nan 8.230 nan 0.000 0.485 43 T N -1.472 113.028 114.554 -0.089 0.000 2.932 43 T HA 0.497 4.845 4.350 -0.004 0.000 0.318 43 T C -0.905 173.722 174.700 -0.121 0.000 1.265 43 T CA -0.230 61.823 62.100 -0.078 0.000 1.036 43 T CB 1.479 70.322 68.868 -0.043 0.000 1.209 43 T HN 0.147 nan 8.240 nan 0.000 0.484 44 T N 1.342 115.836 114.554 -0.100 0.000 2.812 44 T HA 0.802 5.149 4.350 -0.004 0.000 0.282 44 T C 0.269 174.923 174.700 -0.077 0.000 0.990 44 T CA -0.067 61.969 62.100 -0.106 0.000 0.960 44 T CB 1.003 69.811 68.868 -0.099 0.000 0.948 44 T HN 1.014 nan 8.240 nan 0.000 0.438 45 G N 2.543 111.293 108.800 -0.083 0.000 2.816 45 G HA2 0.781 4.738 3.960 -0.004 0.000 0.288 45 G HA3 0.781 4.738 3.960 -0.004 0.000 0.288 45 G C -1.252 173.617 174.900 -0.051 0.000 1.334 45 G CA -1.156 43.910 45.100 -0.058 0.000 0.978 45 G HN 0.897 nan 8.290 nan 0.000 0.493 46 I N 0.490 121.042 120.570 -0.030 0.000 2.545 46 I HA 0.309 4.476 4.170 -0.004 0.000 0.292 46 I C 0.449 176.563 176.117 -0.004 0.000 1.040 46 I CA -0.893 60.398 61.300 -0.016 0.000 1.068 46 I CB 2.509 40.507 38.000 -0.004 0.000 1.251 46 I HN 0.597 nan 8.210 nan 0.000 0.424 47 T N 1.144 115.700 114.554 0.004 0.000 2.930 47 T HA 0.170 4.517 4.350 -0.004 0.000 0.306 47 T C 0.113 174.830 174.700 0.027 0.000 1.045 47 T CA -0.771 61.342 62.100 0.021 0.000 1.134 47 T CB 0.364 69.244 68.868 0.019 0.000 0.961 47 T HN 0.685 nan 8.240 nan 0.000 0.545 48 N N 1.693 120.414 118.700 0.034 0.000 2.374 48 N HA 0.138 4.875 4.740 -0.004 0.000 0.284 48 N C 0.466 176.001 175.510 0.042 0.000 1.280 48 N CA -0.678 52.391 53.050 0.032 0.000 0.963 48 N CB -0.057 38.445 38.487 0.026 0.000 1.141 48 N HN 0.511 nan 8.380 nan 0.000 0.565 49 D N -1.437 118.984 120.400 0.036 0.000 2.218 49 D HA -0.142 4.496 4.640 -0.004 0.000 0.204 49 D C 0.329 176.662 176.300 0.056 0.000 0.976 49 D CA 1.185 55.209 54.000 0.040 0.000 0.853 49 D CB -0.269 40.549 40.800 0.029 0.000 0.939 49 D HN 0.651 nan 8.370 nan 0.000 0.481 50 D N -0.747 119.690 120.400 0.062 0.000 2.328 50 D HA 0.089 4.726 4.640 -0.004 0.000 0.226 50 D C 1.277 177.689 176.300 0.187 0.000 1.066 50 D CA 0.582 54.636 54.000 0.091 0.000 0.861 50 D CB -0.159 40.661 40.800 0.033 0.000 0.912 50 D HN 0.190 nan 8.370 nan 0.000 0.521 51 G N 0.856 109.742 108.800 0.142 0.000 2.155 51 G HA2 -0.339 3.619 3.960 -0.004 0.000 0.257 51 G HA3 -0.339 3.619 3.960 -0.004 0.000 0.257 51 G C 0.499 175.540 174.900 0.236 0.000 0.983 51 G CA 0.329 45.515 45.100 0.144 0.000 0.676 51 G HN 0.406 nan 8.290 nan 0.000 0.528 52 R N -1.469 119.144 120.500 0.188 0.000 2.691 52 R HA 0.703 5.040 4.340 -0.004 0.000 0.259 52 R C -0.411 175.938 176.300 0.082 0.000 1.048 52 R CA -0.192 56.000 56.100 0.153 0.000 1.086 52 R CB 1.646 32.004 30.300 0.096 0.000 1.166 52 R HN 0.321 nan 8.270 nan 0.000 0.526 53 C N 2.927 122.267 119.300 0.066 0.000 3.164 53 C HA 0.404 4.861 4.460 -0.004 0.000 0.250 53 C C -2.457 172.545 174.990 0.019 0.000 1.151 53 C CA -2.023 57.010 59.018 0.026 0.000 1.449 53 C CB -0.220 27.520 27.740 0.000 0.000 1.825 53 C HN 0.579 nan 8.230 nan 0.000 0.478 54 P HA 0.340 nan 4.420 nan 0.000 0.270 54 P C 0.750 178.048 177.300 -0.003 0.000 1.223 54 P CA 1.353 64.459 63.100 0.010 0.000 0.785 54 P CB 0.443 32.147 31.700 0.006 0.000 0.923 55 G N 0.772 109.568 108.800 -0.007 0.000 2.225 55 G HA2 -0.266 3.691 3.960 -0.004 0.000 0.264 55 G HA3 -0.266 3.691 3.960 -0.004 0.000 0.264 55 G C 0.671 175.558 174.900 -0.023 0.000 1.060 55 G CA 0.144 45.236 45.100 -0.014 0.000 0.833 55 G HN 0.491 nan 8.290 nan 0.000 0.498 56 L N -1.278 119.926 121.223 -0.033 0.000 2.131 56 L HA 0.342 4.679 4.340 -0.004 0.000 0.210 56 L C 1.489 178.342 176.870 -0.027 0.000 1.092 56 L CA 1.476 56.293 54.840 -0.038 0.000 0.759 56 L CB 0.051 42.081 42.059 -0.049 0.000 0.903 56 L HN 0.583 nan 8.230 nan 0.000 0.435 57 I N -1.823 118.721 120.570 -0.043 0.000 2.882 57 I HA 0.114 4.281 4.170 -0.004 0.000 0.298 57 I C -0.276 175.828 176.117 -0.021 0.000 1.462 57 I CA -0.642 60.652 61.300 -0.010 0.000 1.000 57 I CB 2.271 40.282 38.000 0.017 0.000 1.340 57 I HN -0.110 nan 8.210 nan 0.000 0.462 58 T N 1.778 116.348 114.554 0.026 0.000 2.882 58 T HA 0.290 4.638 4.350 -0.004 0.000 0.287 58 T C 0.830 175.568 174.700 0.064 0.000 1.014 58 T CA -0.406 61.712 62.100 0.030 0.000 1.049 58 T CB 1.736 70.629 68.868 0.042 0.000 1.001 58 T HN 0.689 nan 8.240 nan 0.000 0.525 59 K N 0.704 121.139 120.400 0.059 0.000 2.032 59 K HA -0.135 4.182 4.320 -0.004 0.000 0.209 59 K C 2.235 178.932 176.600 0.161 0.000 1.048 59 K CA 1.660 58.016 56.287 0.114 0.000 0.927 59 K CB -0.455 32.096 32.500 0.084 0.000 0.712 59 K HN 0.711 nan 8.250 nan 0.000 0.441 60 E N 0.104 120.369 120.200 0.108 0.000 2.097 60 E HA -0.228 4.119 4.350 -0.004 0.000 0.196 60 E C 1.522 178.192 176.600 0.117 0.000 1.000 60 E CA 1.395 57.852 56.400 0.096 0.000 0.804 60 E CB -0.352 29.387 29.700 0.065 0.000 0.740 60 E HN 0.341 nan 8.360 nan 0.000 0.454 61 N N -0.170 118.613 118.700 0.139 0.000 2.398 61 N HA -0.086 4.651 4.740 -0.004 0.000 0.188 61 N C -0.579 175.083 175.510 0.253 0.000 1.122 61 N CA -0.104 53.038 53.050 0.153 0.000 0.866 61 N CB -0.067 38.497 38.487 0.129 0.000 0.970 61 N HN -0.078 nan 8.380 nan 0.000 0.462 62 F N 3.143 123.139 119.950 0.077 0.000 2.406 62 F HA 0.332 4.856 4.527 -0.004 0.000 0.358 62 F C 0.113 175.976 175.800 0.106 0.000 1.161 62 F CA -1.467 56.583 58.000 0.083 0.000 1.185 62 F CB -0.353 38.659 39.000 0.021 0.000 1.421 62 F HN -0.035 nan 8.300 nan 0.000 0.576 63 I N 1.705 122.250 120.570 -0.042 0.000 2.863 63 I HA 0.824 4.992 4.170 -0.004 0.000 0.311 63 I C -0.087 175.924 176.117 -0.177 0.000 1.026 63 I CA -1.390 59.844 61.300 -0.110 0.000 1.077 63 I CB 1.509 39.491 38.000 -0.029 0.000 1.262 63 I HN 0.427 nan 8.210 nan 0.000 0.461 64 A N 2.491 125.216 122.820 -0.157 0.000 2.520 64 A HA 0.627 4.944 4.320 -0.004 0.000 0.245 64 A C 0.453 177.986 177.584 -0.086 0.000 1.072 64 A CA 0.815 52.776 52.037 -0.126 0.000 0.761 64 A CB -0.735 18.212 19.000 -0.088 0.000 1.004 64 A HN 1.418 nan 8.150 nan 0.000 0.499 65 G N -0.213 108.553 108.800 -0.057 0.000 2.336 65 G HA2 0.464 4.422 3.960 -0.004 0.000 0.286 65 G HA3 0.464 4.422 3.960 -0.004 0.000 0.286 65 G C -1.461 173.374 174.900 -0.108 0.000 1.269 65 G CA -0.065 44.947 45.100 -0.145 0.000 0.873 65 G HN 1.160 nan 8.290 nan 0.000 0.494 66 V N 0.667 120.442 119.914 -0.232 0.000 2.435 66 V HA 0.667 4.784 4.120 -0.004 0.000 0.290 66 V C -0.966 174.993 176.094 -0.225 0.000 1.030 66 V CA -0.442 61.773 62.300 -0.141 0.000 0.881 66 V CB 0.899 32.655 31.823 -0.112 0.000 0.983 66 V HN 0.596 nan 8.190 nan 0.000 0.445 67 Y N 2.825 122.933 120.300 -0.320 0.000 2.509 67 Y HA 0.653 5.201 4.550 -0.003 0.000 0.341 67 Y C 0.117 175.735 175.900 -0.469 0.000 1.038 67 Y CA -0.816 57.065 58.100 -0.365 0.000 1.089 67 Y CB 2.175 40.243 38.460 -0.653 0.000 1.241 67 Y HN 0.474 nan 8.280 nan 0.000 0.468 68 K N 2.687 123.031 120.400 -0.093 0.000 2.443 68 K HA 0.582 4.899 4.320 -0.004 0.000 0.252 68 K C -1.690 174.936 176.600 0.042 0.000 0.933 68 K CA -0.546 55.612 56.287 -0.215 0.000 0.792 68 K CB 1.256 33.242 32.500 -0.858 0.000 1.185 68 K HN 0.748 nan 8.250 nan 0.000 0.425 69 M N 3.795 123.482 119.600 0.146 0.000 2.227 69 M HA 0.371 4.849 4.480 -0.004 0.000 0.335 69 M C -0.675 175.589 176.300 -0.060 0.000 1.053 69 M CA -0.676 54.640 55.300 0.026 0.000 0.973 69 M CB 1.811 34.446 32.600 0.057 0.000 1.623 69 M HN 0.461 nan 8.290 nan 0.000 0.434 70 R N 3.698 124.084 120.500 -0.190 0.000 2.393 70 R HA 0.553 4.891 4.340 -0.004 0.000 0.315 70 R C -1.940 174.227 176.300 -0.222 0.000 0.952 70 R CA -0.295 55.753 56.100 -0.086 0.000 0.842 70 R CB 0.991 31.258 30.300 -0.056 0.000 1.163 70 R HN 0.541 nan 8.270 nan 0.000 0.450 71 F N 2.517 122.448 119.950 -0.031 0.000 2.427 71 F HA 0.276 4.801 4.527 -0.004 0.000 0.346 71 F C 0.590 176.385 175.800 -0.009 0.000 1.120 71 F CA -0.809 57.155 58.000 -0.059 0.000 1.033 71 F CB 1.774 40.695 39.000 -0.131 0.000 1.126 71 F HN 0.292 nan 8.300 nan 0.000 0.462 72 E N 2.384 122.672 120.200 0.147 0.000 1.979 72 E HA 0.045 4.393 4.350 -0.004 0.000 0.285 72 E C 1.216 177.913 176.600 0.161 0.000 1.188 72 E CA 0.049 56.533 56.400 0.141 0.000 1.214 72 E CB 0.270 30.018 29.700 0.080 0.000 1.210 72 E HN 0.762 nan 8.360 nan 0.000 0.477 73 T N -2.182 112.480 114.554 0.179 0.000 2.821 73 T HA -0.106 4.241 4.350 -0.004 0.000 0.267 73 T C 1.928 176.826 174.700 0.329 0.000 1.046 73 T CA 0.968 63.187 62.100 0.197 0.000 1.139 73 T CB -0.109 68.865 68.868 0.177 0.000 0.871 73 T HN 0.338 nan 8.240 nan 0.000 0.454 74 G N 1.967 110.929 108.800 0.270 0.000 2.446 74 G HA2 -0.185 3.773 3.960 -0.004 0.000 0.217 74 G HA3 -0.185 3.773 3.960 -0.004 0.000 0.217 74 G C 1.684 176.712 174.900 0.212 0.000 1.168 74 G CA 0.751 45.997 45.100 0.245 0.000 0.771 74 G HN 0.550 nan 8.290 nan 0.000 0.551 75 K N -0.751 119.749 120.400 0.167 0.000 2.147 75 K HA -0.067 4.251 4.320 -0.004 0.000 0.205 75 K C 2.153 178.813 176.600 0.100 0.000 1.049 75 K CA 1.087 57.444 56.287 0.117 0.000 0.936 75 K CB -0.294 32.259 32.500 0.089 0.000 0.722 75 K HN 0.464 nan 8.250 nan 0.000 0.446 76 Y N -0.100 120.188 120.300 -0.020 0.000 2.163 76 Y HA -0.241 4.306 4.550 -0.005 0.000 0.288 76 Y C 1.698 177.502 175.900 -0.159 0.000 1.136 76 Y CA 1.425 59.436 58.100 -0.149 0.000 1.147 76 Y CB -0.384 37.905 38.460 -0.284 0.000 0.987 76 Y HN 0.068 nan 8.280 nan 0.000 0.509 77 W N 1.119 122.434 121.300 0.025 0.000 2.381 77 W HA -0.179 4.479 4.660 -0.005 0.000 0.301 77 W C 2.577 179.036 176.519 -0.101 0.000 1.205 77 W CA 1.324 58.620 57.345 -0.081 0.000 1.285 77 W CB -0.441 29.039 29.460 0.033 0.000 1.133 77 W HN 0.153 nan 8.180 nan 0.000 0.521 78 D N 0.286 120.790 120.400 0.173 0.000 2.123 78 D HA -0.185 4.452 4.640 -0.004 0.000 0.196 78 D C 2.129 178.442 176.300 0.022 0.000 0.992 78 D CA 1.678 55.732 54.000 0.089 0.000 0.833 78 D CB -0.040 40.807 40.800 0.079 0.000 0.954 78 D HN 0.135 nan 8.370 nan 0.000 0.455 79 A N 0.330 123.129 122.820 -0.035 0.000 2.121 79 A HA -0.037 4.280 4.320 -0.004 0.000 0.218 79 A C 2.165 179.691 177.584 -0.097 0.000 1.154 79 A CA 0.488 52.482 52.037 -0.070 0.000 0.679 79 A CB -0.327 18.618 19.000 -0.091 0.000 0.795 79 A HN 0.321 nan 8.150 nan 0.000 0.458 80 L N -1.138 120.012 121.223 -0.122 0.000 2.653 80 L HA 0.262 4.599 4.340 -0.004 0.000 0.231 80 L C 1.472 178.361 176.870 0.033 0.000 1.153 80 L CA 0.442 55.237 54.840 -0.074 0.000 0.933 80 L CB -0.012 41.970 42.059 -0.128 0.000 1.175 80 L HN 0.517 nan 8.230 nan 0.000 0.473 81 G N 0.064 108.887 108.800 0.038 0.000 2.143 81 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.248 81 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.248 81 G C 0.040 174.982 174.900 0.070 0.000 0.991 81 G CA 0.072 45.201 45.100 0.048 0.000 0.689 81 G HN 0.477 nan 8.290 nan 0.000 0.522 82 E N -0.618 119.652 120.200 0.116 0.000 2.320 82 E HA 0.587 4.935 4.350 -0.004 0.000 0.264 82 E C -0.392 176.245 176.600 0.061 0.000 0.923 82 E CA -0.641 55.806 56.400 0.078 0.000 0.796 82 E CB 1.625 31.359 29.700 0.056 0.000 1.262 82 E HN 0.071 nan 8.360 nan 0.000 0.428 83 T N -0.276 114.256 114.554 -0.037 0.000 2.913 83 T HA 0.261 4.608 4.350 -0.004 0.000 0.287 83 T C -0.781 173.755 174.700 -0.274 0.000 1.008 83 T CA -0.322 61.731 62.100 -0.078 0.000 1.067 83 T CB 0.598 69.432 68.868 -0.056 0.000 0.996 83 T HN 0.528 nan 8.240 nan 0.000 0.513 84 C N 5.279 124.460 119.300 -0.199 0.000 2.498 84 C HA 0.552 5.010 4.460 -0.004 0.000 0.316 84 C C 1.401 176.229 174.990 -0.271 0.000 1.209 84 C CA -1.013 57.809 59.018 -0.326 0.000 1.518 84 C CB -0.202 27.564 27.740 0.043 0.000 2.147 84 C HN 1.039 nan 8.230 nan 0.000 0.483 85 F N 3.399 122.944 119.950 -0.676 0.000 2.250 85 F HA 0.118 4.643 4.527 -0.003 0.000 0.301 85 F C 0.099 175.570 175.800 -0.548 0.000 1.077 85 F CA 1.237 58.852 58.000 -0.641 0.000 1.348 85 F CB -0.181 38.319 39.000 -0.833 0.000 1.040 85 F HN 0.682 nan 8.300 nan 0.000 0.509 86 Y N 1.396 121.600 120.300 -0.160 0.000 2.356 86 Y HA 0.324 4.872 4.550 -0.005 0.000 0.334 86 Y C -1.389 174.421 175.900 -0.150 0.000 0.958 86 Y CA -3.192 54.775 58.100 -0.223 0.000 1.196 86 Y CB 0.397 38.808 38.460 -0.082 0.000 1.137 86 Y HN -0.164 nan 8.280 nan 0.000 0.485 87 P HA -0.137 nan 4.420 nan 0.000 0.221 87 P C -0.739 176.649 177.300 0.147 0.000 1.150 87 P CA 1.589 64.702 63.100 0.022 0.000 0.800 87 P CB 0.338 32.042 31.700 0.007 0.000 0.787 88 Y N -4.442 115.889 120.300 0.052 0.000 2.689 88 Y HA 0.645 5.193 4.550 -0.004 0.000 0.333 88 Y C -1.529 174.346 175.900 -0.042 0.000 1.208 88 Y CA -1.708 56.405 58.100 0.022 0.000 1.055 88 Y CB 0.608 39.075 38.460 0.011 0.000 1.304 88 Y HN -0.398 nan 8.280 nan 0.000 0.455 89 V N 1.615 121.591 119.914 0.103 0.000 2.531 89 V HA 0.406 4.524 4.120 -0.004 0.000 0.301 89 V C -0.874 175.305 176.094 0.142 0.000 1.034 89 V CA -0.783 61.427 62.300 -0.149 0.000 0.865 89 V CB 1.619 33.038 31.823 -0.672 0.000 0.995 89 V HN 0.803 nan 8.190 nan 0.000 0.424 90 E N 4.789 125.065 120.200 0.126 0.000 2.171 90 E HA 0.599 4.947 4.350 -0.004 0.000 0.271 90 E C -1.175 175.503 176.600 0.130 0.000 0.916 90 E CA -0.545 55.932 56.400 0.129 0.000 0.774 90 E CB 2.528 32.258 29.700 0.051 0.000 1.128 90 E HN 0.541 nan 8.360 nan 0.000 0.403 91 I N 3.307 124.002 120.570 0.209 0.000 2.382 91 I HA 0.269 4.436 4.170 -0.004 0.000 0.286 91 I C -0.586 175.720 176.117 0.314 0.000 1.002 91 I CA -0.924 60.537 61.300 0.269 0.000 1.135 91 I CB 1.506 39.706 38.000 0.332 0.000 1.288 91 I HN 0.159 nan 8.210 nan 0.000 0.448 92 V N 7.388 127.444 119.914 0.237 0.000 2.435 92 V HA 0.561 4.678 4.120 -0.004 0.000 0.290 92 V C -0.443 175.826 176.094 0.291 0.000 1.030 92 V CA -0.512 61.884 62.300 0.160 0.000 0.881 92 V CB 1.265 33.154 31.823 0.110 0.000 0.983 92 V HN 0.601 nan 8.190 nan 0.000 0.445 93 F N 0.912 120.966 119.950 0.173 0.000 2.654 93 F HA 0.764 5.289 4.527 -0.003 0.000 0.308 93 F C -0.471 175.415 175.800 0.144 0.000 1.108 93 F CA -0.880 57.203 58.000 0.138 0.000 0.957 93 F CB 1.473 40.540 39.000 0.112 0.000 1.309 93 F HN 0.245 nan 8.300 nan 0.000 0.446 94 T N 4.024 118.713 114.554 0.225 0.000 2.771 94 T HA 0.554 4.901 4.350 -0.004 0.000 0.281 94 T C -0.434 174.318 174.700 0.086 0.000 0.982 94 T CA -0.395 61.770 62.100 0.108 0.000 0.978 94 T CB 1.034 69.954 68.868 0.085 0.000 0.930 94 T HN 0.413 nan 8.240 nan 0.000 0.447 95 I N 4.469 125.039 120.570 0.000 0.000 2.312 95 I HA 0.249 4.416 4.170 -0.004 0.000 0.290 95 I C 1.583 177.645 176.117 -0.092 0.000 1.008 95 I CA -0.288 60.899 61.300 -0.188 0.000 1.226 95 I CB 0.918 38.679 38.000 -0.398 0.000 1.371 95 I HN 0.833 nan 8.210 nan 0.000 0.468 96 T N 1.938 116.487 114.554 -0.008 0.000 3.114 96 T HA 0.109 4.456 4.350 -0.004 0.000 0.240 96 T C 0.853 175.584 174.700 0.052 0.000 0.983 96 T CA -0.033 62.084 62.100 0.027 0.000 1.151 96 T CB 0.119 69.025 68.868 0.064 0.000 0.974 96 T HN 0.362 nan 8.240 nan 0.000 0.442 97 N N 2.001 120.795 118.700 0.156 0.000 2.469 97 N HA 0.212 4.949 4.740 -0.004 0.000 0.239 97 N C 0.497 176.148 175.510 0.236 0.000 1.053 97 N CA 0.094 53.247 53.050 0.171 0.000 0.937 97 N CB 1.280 39.869 38.487 0.170 0.000 1.163 97 N HN 0.230 nan 8.380 nan 0.000 0.509 98 T N 0.824 115.444 114.554 0.112 0.000 3.163 98 T HA -0.058 4.290 4.350 -0.004 0.000 0.260 98 T C 1.383 176.240 174.700 0.261 0.000 1.156 98 T CA 1.297 63.453 62.100 0.093 0.000 1.072 98 T CB 0.068 68.925 68.868 -0.018 0.000 0.937 98 T HN 0.585 nan 8.240 nan 0.000 0.528 99 S N -0.792 115.036 115.700 0.213 0.000 2.539 99 S HA 0.326 4.793 4.470 -0.004 0.000 0.221 99 S C 0.493 175.191 174.600 0.164 0.000 0.987 99 S CA -0.631 57.676 58.200 0.179 0.000 0.929 99 S CB 0.135 63.401 63.200 0.110 0.000 0.832 99 S HN 0.479 nan 8.310 nan 0.000 0.492 100 Q N 1.330 121.241 119.800 0.186 0.000 2.260 100 Q HA 0.274 4.612 4.340 -0.004 0.000 0.238 100 Q C -0.351 175.671 176.000 0.037 0.000 0.948 100 Q CA -0.527 55.287 55.803 0.019 0.000 0.895 100 Q CB 0.600 29.196 28.738 -0.237 0.000 1.218 100 Q HN 0.456 nan 8.270 nan 0.000 0.470 101 H N 1.433 120.421 119.070 -0.137 0.000 2.610 101 H HA 0.133 4.687 4.556 -0.004 0.000 0.336 101 H C -1.339 173.829 175.328 -0.267 0.000 1.087 101 H CA 0.135 56.114 56.048 -0.115 0.000 1.405 101 H CB 0.322 30.028 29.762 -0.094 0.000 1.460 101 H HN 0.535 nan 8.280 nan 0.000 0.538 102 Y N 3.807 123.864 120.300 -0.404 0.000 2.328 102 Y HA 0.177 4.725 4.550 -0.003 0.000 0.336 102 Y C 0.332 176.125 175.900 -0.179 0.000 0.960 102 Y CA -0.642 57.359 58.100 -0.166 0.000 1.134 102 Y CB 1.044 39.459 38.460 -0.074 0.000 1.166 102 Y HN 0.591 nan 8.280 nan 0.000 0.464 103 H N 3.497 122.594 119.070 0.045 0.000 2.511 103 H HA 0.569 5.123 4.556 -0.004 0.000 0.328 103 H C -1.552 173.769 175.328 -0.012 0.000 1.044 103 H CA -0.625 55.456 56.048 0.056 0.000 1.212 103 H CB 1.392 31.230 29.762 0.126 0.000 1.428 103 H HN 0.535 nan 8.280 nan 0.000 0.483 104 V N 9.203 128.898 119.914 -0.364 0.000 2.320 104 V HA 0.203 4.320 4.120 -0.004 0.000 0.268 104 V C -2.198 173.729 176.094 -0.279 0.000 1.021 104 V CA -1.195 60.911 62.300 -0.323 0.000 0.813 104 V CB 0.927 32.495 31.823 -0.424 0.000 1.054 104 V HN 0.705 nan 8.190 nan 0.000 0.444 105 P HA 0.491 nan 4.420 nan 0.000 0.284 105 P C -1.124 176.026 177.300 -0.250 0.000 1.292 105 P CA -0.684 62.260 63.100 -0.259 0.000 0.800 105 P CB 2.195 33.782 31.700 -0.188 0.000 1.188 106 L N 0.509 121.530 121.223 -0.338 0.000 2.409 106 L HA 0.518 4.856 4.340 -0.004 0.000 0.272 106 L C -1.395 175.295 176.870 -0.301 0.000 0.980 106 L CA -0.895 53.668 54.840 -0.461 0.000 0.826 106 L CB 1.486 42.948 42.059 -0.994 0.000 1.268 106 L HN 0.137 nan 8.230 nan 0.000 0.407 107 L N 5.810 126.929 121.223 -0.174 0.000 2.287 107 L HA 0.770 5.108 4.340 -0.004 0.000 0.287 107 L C -1.549 175.305 176.870 -0.027 0.000 1.022 107 L CA -0.215 54.569 54.840 -0.094 0.000 0.814 107 L CB 1.431 43.470 42.059 -0.032 0.000 1.217 107 L HN 0.722 nan 8.230 nan 0.000 0.420 108 L N 4.852 126.080 121.223 0.008 0.000 2.431 108 L HA 0.822 5.160 4.340 -0.004 0.000 0.266 108 L C -0.436 176.616 176.870 0.302 0.000 0.978 108 L CA 0.204 55.123 54.840 0.131 0.000 0.822 108 L CB 2.185 44.256 42.059 0.021 0.000 1.310 108 L HN 0.790 nan 8.230 nan 0.000 0.409 109 S N 3.770 119.680 115.700 0.351 0.000 2.801 109 S HA 0.604 5.072 4.470 -0.004 0.000 0.312 109 S C 0.797 175.500 174.600 0.171 0.000 1.112 109 S CA -0.753 57.660 58.200 0.355 0.000 0.943 109 S CB 1.415 64.744 63.200 0.215 0.000 1.269 109 S HN 0.704 nan 8.310 nan 0.000 0.558 110 R N -0.864 119.411 120.500 -0.375 0.000 2.189 110 R HA 0.129 4.466 4.340 -0.004 0.000 0.218 110 R C 0.086 175.967 176.300 -0.698 0.000 1.074 110 R CA 1.194 56.748 56.100 -0.910 0.000 0.991 110 R CB -0.348 29.250 30.300 -1.169 0.000 0.883 110 R HN 0.644 nan 8.270 nan 0.000 0.457 111 F N -0.852 119.121 119.950 0.037 0.000 2.775 111 F HA 0.240 4.764 4.527 -0.004 0.000 0.313 111 F C 0.079 176.066 175.800 0.312 0.000 1.121 111 F CA -0.382 57.660 58.000 0.069 0.000 1.206 111 F CB 1.055 39.984 39.000 -0.118 0.000 1.052 111 F HN -0.222 nan 8.300 nan 0.000 0.524 112 S N 0.302 116.340 115.700 0.564 0.000 2.552 112 S HA 0.656 5.124 4.470 -0.004 0.000 0.272 112 S C -1.718 173.066 174.600 0.308 0.000 1.150 112 S CA -0.497 57.945 58.200 0.402 0.000 0.849 112 S CB 1.094 64.427 63.200 0.220 0.000 1.113 112 S HN 0.234 nan 8.310 nan 0.000 0.458 113 Y N -0.069 120.211 120.300 -0.033 0.000 2.609 113 Y HA 0.856 5.403 4.550 -0.004 0.000 0.336 113 Y C -0.797 175.031 175.900 -0.120 0.000 1.129 113 Y CA -0.428 57.595 58.100 -0.127 0.000 1.040 113 Y CB 1.132 39.424 38.460 -0.279 0.000 1.310 113 Y HN 1.067 nan 8.280 nan 0.000 0.460 114 S N 0.691 116.436 115.700 0.074 0.000 2.579 114 S HA 0.828 5.296 4.470 -0.004 0.000 0.272 114 S C -1.229 173.379 174.600 0.013 0.000 1.141 114 S CA -0.459 57.745 58.200 0.006 0.000 0.843 114 S CB 1.972 65.154 63.200 -0.029 0.000 1.122 114 S HN 1.175 nan 8.310 nan 0.000 0.468 115 T N 0.559 115.115 114.554 0.003 0.000 2.896 115 T HA 0.855 5.203 4.350 -0.004 0.000 0.297 115 T C -1.597 173.097 174.700 -0.010 0.000 1.108 115 T CA -0.032 62.052 62.100 -0.026 0.000 1.004 115 T CB 1.703 70.553 68.868 -0.029 0.000 1.159 115 T HN 1.608 nan 8.240 nan 0.000 0.499 116 T N 0.653 115.199 114.554 -0.014 0.000 3.295 116 T HA 0.454 4.801 4.350 -0.004 0.000 0.331 116 T C -0.641 174.068 174.700 0.014 0.000 1.142 116 T CA -0.901 61.205 62.100 0.011 0.000 1.078 116 T CB 1.157 70.040 68.868 0.026 0.000 1.150 116 T HN 0.750 nan 8.240 nan 0.000 0.465 117 R N 1.928 122.443 120.500 0.025 0.000 2.480 117 R HA 0.413 4.750 4.340 -0.004 0.000 0.303 117 R C 0.567 176.910 176.300 0.072 0.000 0.985 117 R CA 0.456 56.580 56.100 0.040 0.000 1.051 117 R CB -0.267 30.079 30.300 0.077 0.000 0.935 117 R HN 0.908 nan 8.270 nan 0.000 0.410 118 G N 1.555 110.426 108.800 0.119 0.000 2.491 118 G HA2 0.375 4.332 3.960 -0.004 0.000 0.327 118 G HA3 0.375 4.332 3.960 -0.004 0.000 0.327 118 G C -1.069 173.902 174.900 0.120 0.000 1.189 118 G CA -0.471 44.725 45.100 0.161 0.000 0.956 118 G HN 0.598 nan 8.290 nan 0.000 0.491 119 S N 0.000 115.737 115.700 0.062 0.000 2.498 119 S HA 0.000 4.467 4.470 -0.004 0.000 0.327 119 S CA 0.000 58.208 58.200 0.014 0.000 1.107 119 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517