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 2h6u_1_H DATA FIRST_RESID 6 DATA SEQUENCE LSPLSTHVLN IAQGVPGANM TIVLHRLDPV SSAWNILTTG ITNDDGRCPG DATA SEQUENCE LITKENFIAG VYKMRFETGK YWDALGETCF YPYVEIVFTI TNTSQHYHVP DATA SEQUENCE LLLSRFSYST YRGS 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 0.000 176.883 176.870 0.021 0.000 1.165 6 L CA 0.000 54.845 54.840 0.008 0.000 0.813 6 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 7 S N 3.927 119.631 115.700 0.007 0.000 2.546 7 S HA 0.181 4.651 4.470 -0.000 0.000 0.290 7 S C -1.227 173.342 174.600 -0.053 0.000 1.290 7 S CA -0.554 57.620 58.200 -0.043 0.000 1.069 7 S CB 0.724 63.886 63.200 -0.063 0.000 0.846 7 S HN 0.531 nan 8.310 nan 0.000 0.495 8 P HA 0.126 nan 4.420 nan 0.000 0.242 8 P C -0.268 176.579 177.300 -0.755 0.000 1.197 8 P CA 0.189 63.077 63.100 -0.352 0.000 0.765 8 P CB -0.017 31.407 31.700 -0.460 0.000 0.936 9 L N 0.436 121.293 121.223 -0.610 0.000 2.404 9 L HA 0.453 4.793 4.340 -0.000 0.000 0.272 9 L C -0.327 176.403 176.870 -0.233 0.000 0.980 9 L CA -0.777 53.758 54.840 -0.507 0.000 0.836 9 L CB 1.699 43.461 42.059 -0.495 0.000 1.238 9 L HN -0.161 nan 8.230 nan 0.000 0.408 10 S N 2.285 117.902 115.700 -0.139 0.000 2.671 10 S HA 0.940 5.409 4.470 -0.000 0.000 0.299 10 S C -0.348 174.237 174.600 -0.025 0.000 1.116 10 S CA -0.541 57.701 58.200 0.070 0.000 0.912 10 S CB 2.157 65.574 63.200 0.361 0.000 1.130 10 S HN 0.687 nan 8.310 nan 0.000 0.501 11 T N -0.645 113.911 114.554 0.002 0.000 2.812 11 T HA 0.573 4.923 4.350 -0.000 0.000 0.294 11 T C -2.131 172.634 174.700 0.109 0.000 1.159 11 T CA -0.509 61.522 62.100 -0.116 0.000 1.008 11 T CB 1.422 70.290 68.868 -0.000 0.000 1.289 11 T HN 0.910 nan 8.240 nan 0.000 0.514 12 H N 0.304 119.337 119.070 -0.062 0.000 3.155 12 H HA 0.516 5.072 4.556 -0.000 0.000 0.328 12 H C -2.014 173.297 175.328 -0.028 0.000 1.059 12 H CA -0.632 55.438 56.048 0.036 0.000 1.378 12 H CB 1.215 31.084 29.762 0.179 0.000 1.998 12 H HN 0.424 nan 8.280 nan 0.000 0.480 13 V N 6.800 126.712 119.914 -0.004 0.000 2.398 13 V HA 0.327 4.447 4.120 -0.000 0.000 0.286 13 V C -0.133 175.787 176.094 -0.290 0.000 1.026 13 V CA -0.566 61.620 62.300 -0.190 0.000 0.868 13 V CB 1.380 33.109 31.823 -0.157 0.000 0.982 13 V HN 0.453 nan 8.190 nan 0.000 0.443 14 L N 4.324 125.362 121.223 -0.309 0.000 2.313 14 L HA 0.528 4.868 4.340 -0.000 0.000 0.283 14 L C 0.274 177.076 176.870 -0.113 0.000 1.013 14 L CA -0.424 54.284 54.840 -0.220 0.000 0.816 14 L CB 1.456 43.389 42.059 -0.211 0.000 1.236 14 L HN 0.501 nan 8.230 nan 0.000 0.419 15 N N 4.328 122.996 118.700 -0.052 0.000 2.415 15 N HA 0.128 4.868 4.740 -0.000 0.000 0.250 15 N C 0.712 176.291 175.510 0.114 0.000 1.127 15 N CA -0.170 52.915 53.050 0.058 0.000 0.945 15 N CB 0.848 39.381 38.487 0.077 0.000 1.196 15 N HN 0.745 nan 8.380 nan 0.000 0.499 16 I N 0.763 121.419 120.570 0.143 0.000 3.684 16 I HA 0.165 4.335 4.170 -0.000 0.000 0.304 16 I C 1.330 177.541 176.117 0.156 0.000 1.278 16 I CA 0.094 61.467 61.300 0.122 0.000 1.272 16 I CB 0.084 38.141 38.000 0.096 0.000 1.029 16 I HN 0.268 nan 8.210 nan 0.000 0.458 17 A N 1.414 124.377 122.820 0.240 0.000 1.929 17 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 17 A C 2.198 179.899 177.584 0.196 0.000 1.176 17 A CA 1.225 53.404 52.037 0.237 0.000 0.628 17 A CB -0.294 18.913 19.000 0.344 0.000 0.816 17 A HN 0.634 nan 8.150 nan 0.000 0.444 18 Q N -1.938 117.982 119.800 0.201 0.000 2.281 18 Q HA 0.293 4.633 4.340 -0.000 0.000 0.215 18 Q C 0.793 176.852 176.000 0.099 0.000 0.867 18 Q CA 0.233 56.123 55.803 0.145 0.000 0.940 18 Q CB 0.617 29.447 28.738 0.152 0.000 1.111 18 Q HN 0.772 nan 8.270 nan 0.000 0.513 19 G N 1.822 110.677 108.800 0.093 0.000 2.295 19 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.287 19 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.287 19 G C 0.065 175.000 174.900 0.059 0.000 1.055 19 G CA 0.562 45.703 45.100 0.067 0.000 0.922 19 G HN 0.360 nan 8.290 nan 0.000 0.503 20 V N -4.121 115.829 119.914 0.060 0.000 3.102 20 V HA 0.947 5.067 4.120 -0.000 0.000 0.312 20 V C -2.382 173.738 176.094 0.044 0.000 1.135 20 V CA -3.010 59.323 62.300 0.054 0.000 1.022 20 V CB 2.156 34.012 31.823 0.054 0.000 1.056 20 V HN 0.037 nan 8.190 nan 0.000 0.436 21 P HA 0.268 nan 4.420 nan 0.000 0.269 21 P C 0.310 177.622 177.300 0.020 0.000 1.209 21 P CA 0.464 63.594 63.100 0.051 0.000 0.776 21 P CB 0.450 32.214 31.700 0.106 0.000 0.876 22 G N 1.888 110.646 108.800 -0.070 0.000 2.865 22 G HA2 0.430 4.390 3.960 -0.000 0.000 0.292 22 G HA3 0.430 4.390 3.960 -0.000 0.000 0.292 22 G C 0.153 175.002 174.900 -0.085 0.000 0.800 22 G CA -0.133 44.833 45.100 -0.222 0.000 1.838 22 G HN 0.645 nan 8.290 nan 0.000 0.535 23 A N 2.590 125.473 122.820 0.104 0.000 2.302 23 A HA 0.595 4.915 4.320 -0.000 0.000 0.285 23 A C 1.141 178.811 177.584 0.143 0.000 1.105 23 A CA -0.308 51.788 52.037 0.098 0.000 0.816 23 A CB 0.180 19.228 19.000 0.079 0.000 1.067 23 A HN 0.930 nan 8.150 nan 0.000 0.489 24 N N -1.481 117.268 118.700 0.081 0.000 2.741 24 N HA -0.156 4.584 4.740 -0.000 0.000 0.250 24 N C -0.250 175.325 175.510 0.108 0.000 1.115 24 N CA 1.437 54.532 53.050 0.076 0.000 0.724 24 N CB -1.410 37.115 38.487 0.064 0.000 1.090 24 N HN 0.811 nan 8.380 nan 0.000 0.558 25 M N 0.383 120.030 119.600 0.078 0.000 2.209 25 M HA 0.264 4.744 4.480 -0.000 0.000 0.355 25 M C -0.239 176.073 176.300 0.019 0.000 1.171 25 M CA -0.310 55.026 55.300 0.060 0.000 1.069 25 M CB 0.843 33.394 32.600 -0.082 0.000 1.622 25 M HN 0.122 nan 8.290 nan 0.000 0.459 26 T N 6.268 120.835 114.554 0.022 0.000 2.901 26 T HA 0.460 4.810 4.350 -0.000 0.000 0.301 26 T C -0.261 174.394 174.700 -0.075 0.000 1.012 26 T CA 0.104 62.191 62.100 -0.022 0.000 1.135 26 T CB 0.065 68.925 68.868 -0.013 0.000 0.936 26 T HN 0.540 nan 8.240 nan 0.000 0.539 27 I N 2.687 123.171 120.570 -0.143 0.000 2.619 27 I HA 0.475 4.645 4.170 -0.000 0.000 0.292 27 I C -0.891 175.074 176.117 -0.253 0.000 1.100 27 I CA -1.103 60.024 61.300 -0.288 0.000 1.043 27 I CB 2.355 40.123 38.000 -0.387 0.000 1.239 27 I HN 0.266 nan 8.210 nan 0.000 0.420 28 V N 5.948 125.690 119.914 -0.287 0.000 2.531 28 V HA 0.412 4.532 4.120 -0.000 0.000 0.301 28 V C -0.603 175.277 176.094 -0.358 0.000 1.034 28 V CA -0.678 61.441 62.300 -0.302 0.000 0.865 28 V CB 2.149 33.804 31.823 -0.280 0.000 0.995 28 V HN 0.436 nan 8.190 nan 0.000 0.424 29 L N 5.068 126.085 121.223 -0.344 0.000 2.295 29 L HA 0.715 5.055 4.340 -0.000 0.000 0.285 29 L C -0.521 176.159 176.870 -0.317 0.000 1.035 29 L CA 0.446 55.164 54.840 -0.203 0.000 0.806 29 L CB 0.864 42.889 42.059 -0.056 0.000 1.214 29 L HN 0.740 nan 8.230 nan 0.000 0.426 30 H N 3.351 122.423 119.070 0.004 0.000 2.771 30 H HA 0.737 5.293 4.556 -0.000 0.000 0.367 30 H C -0.873 174.536 175.328 0.134 0.000 1.172 30 H CA -0.891 55.197 56.048 0.067 0.000 1.186 30 H CB 1.489 31.265 29.762 0.024 0.000 1.790 30 H HN 0.528 nan 8.280 nan 0.000 0.556 31 R N 1.525 122.166 120.500 0.235 0.000 2.628 31 R HA 0.350 4.690 4.340 -0.000 0.000 0.288 31 R C -1.431 174.831 176.300 -0.063 0.000 0.980 31 R CA -1.181 54.852 56.100 -0.113 0.000 0.891 31 R CB 1.682 31.704 30.300 -0.463 0.000 1.188 31 R HN 0.539 nan 8.270 nan 0.000 0.450 32 L N 3.576 124.572 121.223 -0.380 0.000 2.410 32 L HA 0.138 4.478 4.340 -0.000 0.000 0.273 32 L C -0.223 176.376 176.870 -0.452 0.000 1.144 32 L CA 0.476 54.850 54.840 -0.776 0.000 0.863 32 L CB 0.674 42.081 42.059 -1.087 0.000 1.140 32 L HN 0.524 nan 8.230 nan 0.000 0.463 33 D N 7.369 127.544 120.400 -0.375 0.000 2.339 33 D HA 0.113 4.753 4.640 -0.000 0.000 0.256 33 D C -1.749 174.401 176.300 -0.251 0.000 1.214 33 D CA -1.538 52.313 54.000 -0.248 0.000 0.877 33 D CB 1.670 42.362 40.800 -0.180 0.000 1.111 33 D HN 0.417 nan 8.370 nan 0.000 0.478 34 P HA -0.124 nan 4.420 nan 0.000 0.219 34 P C 1.636 178.853 177.300 -0.139 0.000 1.150 34 P CA 0.380 63.376 63.100 -0.174 0.000 0.814 34 P CB 0.542 32.158 31.700 -0.141 0.000 0.787 35 V N 0.942 120.784 119.914 -0.119 0.000 2.221 35 V HA -0.129 3.991 4.120 -0.000 0.000 0.242 35 V C 1.697 177.732 176.094 -0.099 0.000 1.041 35 V CA 2.168 64.412 62.300 -0.094 0.000 0.995 35 V CB -1.325 30.452 31.823 -0.076 0.000 0.635 35 V HN 0.281 nan 8.190 nan 0.000 0.448 36 S N 0.361 115.996 115.700 -0.108 0.000 2.610 36 S HA 0.228 4.698 4.470 -0.000 0.000 0.273 36 S C 0.459 174.959 174.600 -0.167 0.000 1.274 36 S CA 0.062 58.194 58.200 -0.113 0.000 1.023 36 S CB 1.366 64.508 63.200 -0.096 0.000 0.962 36 S HN 0.483 nan 8.310 nan 0.000 0.523 37 S N 0.423 116.018 115.700 -0.175 0.000 2.667 37 S HA 0.522 4.992 4.470 -0.000 0.000 0.251 37 S C 0.364 174.764 174.600 -0.334 0.000 1.075 37 S CA -0.534 57.509 58.200 -0.261 0.000 1.130 37 S CB -0.851 62.225 63.200 -0.206 0.000 0.795 37 S HN 1.033 nan 8.310 nan 0.000 0.462 38 A N 0.944 123.594 122.820 -0.284 0.000 2.303 38 A HA 0.667 4.987 4.320 -0.000 0.000 0.317 38 A C -0.628 176.765 177.584 -0.317 0.000 1.149 38 A CA -0.927 50.972 52.037 -0.231 0.000 0.822 38 A CB 0.358 19.300 19.000 -0.095 0.000 1.131 38 A HN 0.669 nan 8.150 nan 0.000 0.493 39 W N 1.639 122.894 121.300 -0.075 0.000 2.316 39 W HA 0.375 5.035 4.660 -0.000 0.000 0.311 39 W C -0.091 176.427 176.519 -0.002 0.000 1.217 39 W CA -0.169 57.137 57.345 -0.065 0.000 1.199 39 W CB 0.825 30.199 29.460 -0.142 0.000 1.202 39 W HN 0.547 nan 8.180 nan 0.000 0.528 40 N N 3.463 122.307 118.700 0.240 0.000 2.400 40 N HA 0.397 5.137 4.740 -0.000 0.000 0.288 40 N C -0.538 175.076 175.510 0.173 0.000 1.024 40 N CA -0.657 52.480 53.050 0.145 0.000 0.894 40 N CB 1.502 40.014 38.487 0.041 0.000 1.173 40 N HN 0.247 nan 8.380 nan 0.000 0.487 41 I N 2.758 123.387 120.570 0.098 0.000 2.471 41 I HA -0.046 4.124 4.170 -0.000 0.000 0.286 41 I C 0.914 176.999 176.117 -0.053 0.000 1.079 41 I CA -0.289 60.978 61.300 -0.055 0.000 1.398 41 I CB 0.774 38.722 38.000 -0.086 0.000 1.403 41 I HN 0.304 nan 8.210 nan 0.000 0.530 42 L N 4.575 125.750 121.223 -0.081 0.000 2.269 42 L HA 0.211 4.551 4.340 -0.000 0.000 0.200 42 L C 0.926 177.767 176.870 -0.047 0.000 1.069 42 L CA 1.340 56.168 54.840 -0.020 0.000 0.804 42 L CB -0.269 41.821 42.059 0.050 0.000 0.987 42 L HN 0.647 nan 8.230 nan 0.000 0.468 43 T N -1.363 113.132 114.554 -0.099 0.000 2.885 43 T HA 0.509 4.859 4.350 -0.000 0.000 0.322 43 T C -1.251 173.365 174.700 -0.140 0.000 1.387 43 T CA -0.389 61.655 62.100 -0.093 0.000 1.041 43 T CB 1.360 70.193 68.868 -0.058 0.000 1.287 43 T HN 0.131 nan 8.240 nan 0.000 0.491 44 T N 0.626 115.114 114.554 -0.111 0.000 2.841 44 T HA 0.807 5.157 4.350 -0.000 0.000 0.285 44 T C 0.119 174.766 174.700 -0.088 0.000 0.991 44 T CA -0.617 61.414 62.100 -0.116 0.000 0.966 44 T CB 1.480 70.290 68.868 -0.096 0.000 0.962 44 T HN 0.877 nan 8.240 nan 0.000 0.438 45 G N 1.637 110.379 108.800 -0.096 0.000 2.730 45 G HA2 0.758 4.718 3.960 -0.000 0.000 0.289 45 G HA3 0.758 4.718 3.960 -0.000 0.000 0.289 45 G C -1.417 173.446 174.900 -0.061 0.000 1.341 45 G CA -1.131 43.927 45.100 -0.071 0.000 0.932 45 G HN 0.861 nan 8.290 nan 0.000 0.481 46 I N 1.168 121.715 120.570 -0.038 0.000 2.466 46 I HA 0.271 4.441 4.170 -0.000 0.000 0.289 46 I C 0.648 176.759 176.117 -0.011 0.000 1.026 46 I CA -0.791 60.496 61.300 -0.021 0.000 1.078 46 I CB 2.364 40.359 38.000 -0.009 0.000 1.249 46 I HN 0.639 nan 8.210 nan 0.000 0.429 47 T N 1.883 116.436 114.554 -0.002 0.000 2.940 47 T HA 0.125 4.475 4.350 -0.000 0.000 0.309 47 T C 0.205 174.917 174.700 0.020 0.000 1.056 47 T CA -0.737 61.371 62.100 0.013 0.000 1.137 47 T CB 0.366 69.247 68.868 0.022 0.000 0.976 47 T HN 0.658 nan 8.240 nan 0.000 0.547 48 N N 1.633 120.345 118.700 0.021 0.000 2.366 48 N HA 0.155 4.895 4.740 -0.000 0.000 0.277 48 N C 0.455 175.983 175.510 0.031 0.000 1.275 48 N CA -0.633 52.428 53.050 0.019 0.000 0.964 48 N CB -0.134 38.358 38.487 0.009 0.000 1.167 48 N HN 0.512 nan 8.380 nan 0.000 0.568 49 D N -1.446 118.969 120.400 0.026 0.000 2.221 49 D HA -0.154 4.486 4.640 -0.000 0.000 0.204 49 D C 0.420 176.747 176.300 0.044 0.000 0.982 49 D CA 1.286 55.306 54.000 0.032 0.000 0.857 49 D CB -0.299 40.515 40.800 0.022 0.000 0.934 49 D HN 0.707 nan 8.370 nan 0.000 0.475 50 D N -1.315 119.109 120.400 0.039 0.000 2.328 50 D HA 0.135 4.775 4.640 -0.000 0.000 0.226 50 D C 1.260 177.631 176.300 0.118 0.000 1.066 50 D CA 0.665 54.698 54.000 0.055 0.000 0.861 50 D CB -0.111 40.690 40.800 0.002 0.000 0.912 50 D HN 0.169 nan 8.370 nan 0.000 0.521 51 G N 0.745 109.613 108.800 0.113 0.000 2.155 51 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.257 51 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.257 51 G C 0.450 175.475 174.900 0.208 0.000 0.983 51 G CA 0.278 45.476 45.100 0.164 0.000 0.676 51 G HN 0.402 nan 8.290 nan 0.000 0.528 52 R N -1.283 119.275 120.500 0.096 0.000 2.674 52 R HA 0.696 5.036 4.340 -0.000 0.000 0.266 52 R C -0.368 175.950 176.300 0.030 0.000 1.016 52 R CA -0.117 56.014 56.100 0.052 0.000 1.062 52 R CB 1.689 31.967 30.300 -0.037 0.000 1.142 52 R HN 0.364 nan 8.270 nan 0.000 0.517 53 C N 3.095 122.407 119.300 0.020 0.000 3.287 53 C HA 0.418 4.878 4.460 -0.000 0.000 0.260 53 C C -2.527 172.457 174.990 -0.010 0.000 1.133 53 C CA -2.001 57.014 59.018 -0.004 0.000 1.402 53 C CB -0.162 27.564 27.740 -0.023 0.000 1.832 53 C HN 0.602 nan 8.230 nan 0.000 0.509 54 P HA 0.381 nan 4.420 nan 0.000 0.272 54 P C 0.744 178.034 177.300 -0.016 0.000 1.230 54 P CA 1.189 64.284 63.100 -0.009 0.000 0.788 54 P CB 0.496 32.189 31.700 -0.011 0.000 0.949 55 G N 0.895 109.686 108.800 -0.016 0.000 2.246 55 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.273 55 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.273 55 G C 0.709 175.591 174.900 -0.029 0.000 1.055 55 G CA 0.242 45.330 45.100 -0.020 0.000 0.851 55 G HN 0.495 nan 8.290 nan 0.000 0.500 56 L N -1.389 119.809 121.223 -0.042 0.000 2.079 56 L HA 0.242 4.582 4.340 -0.000 0.000 0.210 56 L C 1.560 178.409 176.870 -0.035 0.000 1.081 56 L CA 1.486 56.296 54.840 -0.049 0.000 0.752 56 L CB -0.029 41.989 42.059 -0.068 0.000 0.896 56 L HN 0.576 nan 8.230 nan 0.000 0.433 57 I N -1.682 118.860 120.570 -0.046 0.000 2.828 57 I HA 0.105 4.275 4.170 -0.000 0.000 0.295 57 I C -0.271 175.837 176.117 -0.015 0.000 1.459 57 I CA -0.607 60.685 61.300 -0.012 0.000 1.015 57 I CB 2.346 40.349 38.000 0.004 0.000 1.345 57 I HN -0.095 nan 8.210 nan 0.000 0.449 58 T N 1.696 116.272 114.554 0.036 0.000 2.899 58 T HA 0.269 4.619 4.350 -0.000 0.000 0.284 58 T C 0.827 175.583 174.700 0.092 0.000 1.004 58 T CA -0.453 61.675 62.100 0.046 0.000 1.043 58 T CB 1.679 70.578 68.868 0.052 0.000 1.013 58 T HN 0.660 nan 8.240 nan 0.000 0.518 59 K N 0.944 121.397 120.400 0.089 0.000 2.152 59 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 59 K C 2.007 178.707 176.600 0.166 0.000 1.048 59 K CA 1.742 58.118 56.287 0.148 0.000 0.933 59 K CB -0.540 32.026 32.500 0.110 0.000 0.721 59 K HN 0.825 nan 8.250 nan 0.000 0.447 60 E N -0.360 119.909 120.200 0.115 0.000 2.051 60 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 60 E C 1.550 178.218 176.600 0.113 0.000 0.991 60 E CA 1.231 57.688 56.400 0.096 0.000 0.799 60 E CB -0.169 29.570 29.700 0.067 0.000 0.748 60 E HN 0.278 nan 8.360 nan 0.000 0.449 61 N N -0.001 118.781 118.700 0.137 0.000 2.412 61 N HA -0.083 4.657 4.740 -0.000 0.000 0.184 61 N C -0.329 175.329 175.510 0.247 0.000 1.101 61 N CA 0.006 53.148 53.050 0.153 0.000 0.881 61 N CB 0.075 38.642 38.487 0.132 0.000 0.969 61 N HN -0.022 nan 8.380 nan 0.000 0.459 62 F N 3.412 123.412 119.950 0.084 0.000 2.661 62 F HA 0.244 4.771 4.527 -0.000 0.000 0.356 62 F C 0.516 176.384 175.800 0.114 0.000 1.244 62 F CA -1.214 56.838 58.000 0.087 0.000 1.290 62 F CB -0.874 38.139 39.000 0.022 0.000 1.677 62 F HN -0.047 nan 8.300 nan 0.000 0.649 63 I N 0.823 121.390 120.570 -0.005 0.000 2.834 63 I HA 0.705 4.875 4.170 -0.000 0.000 0.305 63 I C 0.385 176.405 176.117 -0.162 0.000 1.008 63 I CA -1.133 60.114 61.300 -0.089 0.000 1.273 63 I CB 0.915 38.905 38.000 -0.016 0.000 1.432 63 I HN 0.323 nan 8.210 nan 0.000 0.557 64 A N 2.848 125.579 122.820 -0.147 0.000 2.483 64 A HA 0.621 4.941 4.320 -0.000 0.000 0.238 64 A C 0.540 178.082 177.584 -0.070 0.000 1.070 64 A CA 0.724 52.690 52.037 -0.118 0.000 0.770 64 A CB -0.551 18.398 19.000 -0.085 0.000 1.008 64 A HN 1.527 nan 8.150 nan 0.000 0.497 65 G N -0.894 107.881 108.800 -0.040 0.000 2.350 65 G HA2 0.431 4.391 3.960 -0.000 0.000 0.276 65 G HA3 0.431 4.391 3.960 -0.000 0.000 0.276 65 G C -1.365 173.482 174.900 -0.087 0.000 1.313 65 G CA -0.108 44.920 45.100 -0.119 0.000 0.903 65 G HN 1.342 nan 8.290 nan 0.000 0.490 66 V N 0.850 120.633 119.914 -0.219 0.000 2.417 66 V HA 0.692 4.812 4.120 -0.000 0.000 0.291 66 V C -0.822 175.143 176.094 -0.215 0.000 1.024 66 V CA -0.459 61.762 62.300 -0.131 0.000 0.861 66 V CB 0.887 32.650 31.823 -0.101 0.000 0.985 66 V HN 0.618 nan 8.190 nan 0.000 0.436 67 Y N 2.797 122.910 120.300 -0.312 0.000 2.587 67 Y HA 0.692 5.242 4.550 -0.000 0.000 0.337 67 Y C 0.137 175.720 175.900 -0.527 0.000 1.065 67 Y CA -0.874 56.990 58.100 -0.393 0.000 1.126 67 Y CB 2.115 40.138 38.460 -0.729 0.000 1.279 67 Y HN 0.491 nan 8.280 nan 0.000 0.489 68 K N 2.167 122.461 120.400 -0.176 0.000 2.513 68 K HA 0.534 4.854 4.320 -0.000 0.000 0.251 68 K C -1.813 174.792 176.600 0.007 0.000 0.939 68 K CA -0.525 55.603 56.287 -0.266 0.000 0.793 68 K CB 1.262 33.214 32.500 -0.912 0.000 1.241 68 K HN 0.727 nan 8.250 nan 0.000 0.431 69 M N 4.068 123.741 119.600 0.122 0.000 2.167 69 M HA 0.356 4.836 4.480 -0.000 0.000 0.333 69 M C -0.480 175.755 176.300 -0.107 0.000 1.030 69 M CA -0.706 54.586 55.300 -0.013 0.000 0.963 69 M CB 1.766 34.378 32.600 0.020 0.000 1.589 69 M HN 0.480 nan 8.290 nan 0.000 0.431 70 R N 3.324 123.704 120.500 -0.200 0.000 2.338 70 R HA 0.571 4.911 4.340 -0.000 0.000 0.317 70 R C -1.841 174.305 176.300 -0.255 0.000 0.968 70 R CA -0.245 55.794 56.100 -0.102 0.000 0.849 70 R CB 0.917 31.191 30.300 -0.044 0.000 1.128 70 R HN 0.508 nan 8.270 nan 0.000 0.448 71 F N 2.558 122.488 119.950 -0.033 0.000 2.444 71 F HA 0.263 4.790 4.527 -0.000 0.000 0.342 71 F C 0.452 176.252 175.800 -0.000 0.000 1.121 71 F CA -0.820 57.145 58.000 -0.057 0.000 0.997 71 F CB 1.874 40.796 39.000 -0.129 0.000 1.130 71 F HN 0.329 nan 8.300 nan 0.000 0.454 72 E N 2.366 122.656 120.200 0.150 0.000 1.979 72 E HA 0.034 4.384 4.350 -0.000 0.000 0.285 72 E C 1.276 177.988 176.600 0.186 0.000 1.188 72 E CA 0.066 56.557 56.400 0.152 0.000 1.214 72 E CB 0.174 29.926 29.700 0.086 0.000 1.210 72 E HN 0.767 nan 8.360 nan 0.000 0.477 73 T N -2.351 112.329 114.554 0.210 0.000 2.821 73 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 73 T C 1.926 176.841 174.700 0.358 0.000 1.046 73 T CA 0.988 63.239 62.100 0.252 0.000 1.139 73 T CB -0.106 68.895 68.868 0.221 0.000 0.871 73 T HN 0.326 nan 8.240 nan 0.000 0.454 74 G N 1.903 110.867 108.800 0.273 0.000 2.421 74 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.216 74 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.216 74 G C 1.701 176.731 174.900 0.217 0.000 1.171 74 G CA 0.732 45.972 45.100 0.233 0.000 0.775 74 G HN 0.542 nan 8.290 nan 0.000 0.543 75 K N -0.689 119.819 120.400 0.181 0.000 2.057 75 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 75 K C 2.205 178.882 176.600 0.130 0.000 1.049 75 K CA 1.332 57.699 56.287 0.132 0.000 0.931 75 K CB -0.391 32.171 32.500 0.105 0.000 0.714 75 K HN 0.419 nan 8.250 nan 0.000 0.440 76 Y N 0.147 120.458 120.300 0.019 0.000 2.097 76 Y HA -0.285 4.265 4.550 -0.000 0.000 0.282 76 Y C 1.819 177.651 175.900 -0.114 0.000 1.152 76 Y CA 1.619 59.662 58.100 -0.094 0.000 1.136 76 Y CB -0.468 37.879 38.460 -0.188 0.000 0.975 76 Y HN 0.101 nan 8.280 nan 0.000 0.498 77 W N 0.775 122.083 121.300 0.013 0.000 2.388 77 W HA -0.120 4.539 4.660 -0.000 0.000 0.294 77 W C 2.378 178.834 176.519 -0.106 0.000 1.212 77 W CA 1.486 58.771 57.345 -0.100 0.000 1.271 77 W CB -0.596 28.879 29.460 0.025 0.000 1.126 77 W HN 0.233 nan 8.180 nan 0.000 0.535 78 D N 0.119 120.619 120.400 0.167 0.000 2.116 78 D HA -0.243 4.397 4.640 -0.000 0.000 0.193 78 D C 2.155 178.470 176.300 0.025 0.000 0.998 78 D CA 2.228 56.281 54.000 0.089 0.000 0.836 78 D CB -0.313 40.532 40.800 0.075 0.000 0.951 78 D HN 0.008 nan 8.370 nan 0.000 0.449 79 A N -0.252 122.548 122.820 -0.033 0.000 2.067 79 A HA -0.002 4.318 4.320 -0.000 0.000 0.219 79 A C 2.120 179.639 177.584 -0.107 0.000 1.158 79 A CA 0.719 52.713 52.037 -0.072 0.000 0.661 79 A CB -0.541 18.403 19.000 -0.093 0.000 0.801 79 A HN 0.414 nan 8.150 nan 0.000 0.452 80 L N -1.246 119.887 121.223 -0.150 0.000 2.591 80 L HA 0.219 4.559 4.340 -0.000 0.000 0.228 80 L C 1.505 178.389 176.870 0.024 0.000 1.133 80 L CA 0.451 55.227 54.840 -0.107 0.000 0.880 80 L CB -0.266 41.666 42.059 -0.211 0.000 1.033 80 L HN 0.536 nan 8.230 nan 0.000 0.450 81 G N 0.579 109.404 108.800 0.040 0.000 2.137 81 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.237 81 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.237 81 G C -0.054 174.896 174.900 0.084 0.000 1.002 81 G CA -0.054 45.079 45.100 0.055 0.000 0.702 81 G HN 0.476 nan 8.290 nan 0.000 0.515 82 E N -0.773 119.508 120.200 0.135 0.000 2.367 82 E HA 0.537 4.887 4.350 -0.000 0.000 0.273 82 E C -0.293 176.348 176.600 0.068 0.000 0.903 82 E CA -0.577 55.882 56.400 0.100 0.000 0.764 82 E CB 1.841 31.611 29.700 0.116 0.000 1.252 82 E HN 0.097 nan 8.360 nan 0.000 0.446 83 T N -0.080 114.451 114.554 -0.038 0.000 2.868 83 T HA 0.237 4.587 4.350 -0.000 0.000 0.292 83 T C -0.623 173.902 174.700 -0.292 0.000 1.028 83 T CA -0.225 61.825 62.100 -0.083 0.000 1.059 83 T CB 0.546 69.377 68.868 -0.062 0.000 0.991 83 T HN 0.497 nan 8.240 nan 0.000 0.531 84 C N 4.589 123.748 119.300 -0.234 0.000 2.561 84 C HA 0.580 5.040 4.460 -0.000 0.000 0.319 84 C C 1.357 176.145 174.990 -0.336 0.000 1.198 84 C CA -1.005 57.784 59.018 -0.383 0.000 1.665 84 C CB 0.059 27.793 27.740 -0.011 0.000 2.258 84 C HN 1.032 nan 8.230 nan 0.000 0.493 85 F N 2.873 122.368 119.950 -0.758 0.000 2.234 85 F HA 0.199 4.726 4.527 -0.000 0.000 0.299 85 F C 0.088 175.521 175.800 -0.611 0.000 1.087 85 F CA 0.999 58.570 58.000 -0.715 0.000 1.340 85 F CB -0.163 38.286 39.000 -0.918 0.000 1.031 85 F HN 0.667 nan 8.300 nan 0.000 0.500 86 Y N 1.673 121.889 120.300 -0.141 0.000 2.342 86 Y HA 0.326 4.876 4.550 -0.000 0.000 0.338 86 Y C -1.398 174.411 175.900 -0.153 0.000 0.965 86 Y CA -3.283 54.688 58.100 -0.215 0.000 1.159 86 Y CB 0.168 38.574 38.460 -0.090 0.000 1.157 86 Y HN -0.143 nan 8.280 nan 0.000 0.486 87 P HA -0.143 nan 4.420 nan 0.000 0.218 87 P C -0.698 176.680 177.300 0.131 0.000 1.149 87 P CA 1.659 64.760 63.100 0.000 0.000 0.817 87 P CB 0.294 31.976 31.700 -0.029 0.000 0.785 88 Y N -4.383 115.954 120.300 0.062 0.000 2.689 88 Y HA 0.668 5.218 4.550 -0.000 0.000 0.333 88 Y C -1.494 174.389 175.900 -0.028 0.000 1.208 88 Y CA -1.688 56.432 58.100 0.035 0.000 1.055 88 Y CB 0.651 39.122 38.460 0.017 0.000 1.304 88 Y HN -0.398 nan 8.280 nan 0.000 0.455 89 V N 1.486 121.479 119.914 0.131 0.000 2.577 89 V HA 0.419 4.539 4.120 -0.000 0.000 0.303 89 V C -0.999 175.182 176.094 0.146 0.000 1.042 89 V CA -0.818 61.408 62.300 -0.122 0.000 0.872 89 V CB 1.710 33.154 31.823 -0.631 0.000 0.998 89 V HN 0.807 nan 8.190 nan 0.000 0.423 90 E N 4.924 125.193 120.200 0.115 0.000 2.176 90 E HA 0.594 4.944 4.350 -0.000 0.000 0.267 90 E C -1.223 175.446 176.600 0.115 0.000 0.893 90 E CA -0.557 55.909 56.400 0.111 0.000 0.761 90 E CB 2.728 32.435 29.700 0.011 0.000 1.133 90 E HN 0.532 nan 8.360 nan 0.000 0.409 91 I N 3.204 123.889 120.570 0.192 0.000 2.355 91 I HA 0.272 4.442 4.170 -0.000 0.000 0.288 91 I C -0.596 175.693 176.117 0.286 0.000 0.999 91 I CA -0.934 60.513 61.300 0.244 0.000 1.163 91 I CB 1.422 39.601 38.000 0.298 0.000 1.316 91 I HN 0.171 nan 8.210 nan 0.000 0.454 92 V N 7.468 127.516 119.914 0.224 0.000 2.435 92 V HA 0.554 4.674 4.120 -0.000 0.000 0.290 92 V C -0.475 175.797 176.094 0.297 0.000 1.030 92 V CA -0.552 61.841 62.300 0.156 0.000 0.881 92 V CB 1.339 33.229 31.823 0.111 0.000 0.983 92 V HN 0.587 nan 8.190 nan 0.000 0.445 93 F N 0.953 120.999 119.950 0.160 0.000 2.631 93 F HA 0.775 5.302 4.527 -0.000 0.000 0.308 93 F C -0.411 175.475 175.800 0.143 0.000 1.097 93 F CA -0.868 57.210 58.000 0.130 0.000 0.952 93 F CB 1.507 40.565 39.000 0.095 0.000 1.307 93 F HN 0.247 nan 8.300 nan 0.000 0.450 94 T N 4.211 118.920 114.554 0.258 0.000 2.767 94 T HA 0.552 4.902 4.350 -0.000 0.000 0.284 94 T C -0.471 174.299 174.700 0.117 0.000 0.973 94 T CA -0.370 61.812 62.100 0.137 0.000 0.996 94 T CB 0.952 69.880 68.868 0.100 0.000 0.927 94 T HN 0.406 nan 8.240 nan 0.000 0.456 95 I N 4.481 125.080 120.570 0.048 0.000 2.330 95 I HA 0.258 4.427 4.170 -0.000 0.000 0.289 95 I C 1.557 177.631 176.117 -0.071 0.000 1.001 95 I CA -0.354 60.871 61.300 -0.126 0.000 1.193 95 I CB 0.958 38.773 38.000 -0.309 0.000 1.345 95 I HN 0.833 nan 8.210 nan 0.000 0.461 96 T N 1.928 116.476 114.554 -0.011 0.000 3.056 96 T HA 0.110 4.460 4.350 -0.000 0.000 0.243 96 T C 0.815 175.539 174.700 0.040 0.000 0.995 96 T CA -0.012 62.096 62.100 0.014 0.000 1.091 96 T CB 0.080 68.974 68.868 0.043 0.000 0.990 96 T HN 0.328 nan 8.240 nan 0.000 0.464 97 N N 1.936 120.715 118.700 0.133 0.000 2.415 97 N HA 0.229 4.969 4.740 -0.000 0.000 0.246 97 N C 0.459 176.108 175.510 0.231 0.000 1.078 97 N CA 0.108 53.260 53.050 0.169 0.000 0.942 97 N CB 1.189 39.792 38.487 0.193 0.000 1.140 97 N HN 0.218 nan 8.380 nan 0.000 0.501 98 T N 0.863 115.483 114.554 0.111 0.000 3.129 98 T HA -0.018 4.332 4.350 -0.000 0.000 0.251 98 T C 1.234 176.096 174.700 0.271 0.000 1.117 98 T CA 0.941 63.096 62.100 0.091 0.000 1.034 98 T CB -0.035 68.794 68.868 -0.065 0.000 0.968 98 T HN 0.578 nan 8.240 nan 0.000 0.526 99 S N -0.575 115.258 115.700 0.223 0.000 2.554 99 S HA 0.339 4.809 4.470 -0.000 0.000 0.226 99 S C 0.489 175.186 174.600 0.162 0.000 0.980 99 S CA -0.631 57.679 58.200 0.183 0.000 0.939 99 S CB 0.119 63.387 63.200 0.113 0.000 0.832 99 S HN 0.467 nan 8.310 nan 0.000 0.486 100 Q N 1.119 121.035 119.800 0.193 0.000 2.221 100 Q HA 0.310 4.650 4.340 -0.000 0.000 0.242 100 Q C -0.609 175.356 176.000 -0.058 0.000 0.940 100 Q CA -0.674 55.115 55.803 -0.024 0.000 0.896 100 Q CB 0.803 29.385 28.738 -0.260 0.000 1.226 100 Q HN 0.510 nan 8.270 nan 0.000 0.463 101 H N 1.067 119.980 119.070 -0.261 0.000 2.467 101 H HA 0.249 4.805 4.556 -0.000 0.000 0.331 101 H C -1.511 173.567 175.328 -0.416 0.000 1.120 101 H CA -0.221 55.705 56.048 -0.204 0.000 1.270 101 H CB 0.497 30.186 29.762 -0.122 0.000 1.466 101 H HN 0.538 nan 8.280 nan 0.000 0.504 102 Y N 3.656 123.610 120.300 -0.576 0.000 2.338 102 Y HA 0.197 4.747 4.550 -0.000 0.000 0.333 102 Y C 0.144 175.832 175.900 -0.353 0.000 0.968 102 Y CA -0.710 57.212 58.100 -0.297 0.000 1.123 102 Y CB 1.132 39.474 38.460 -0.198 0.000 1.165 102 Y HN 0.594 nan 8.280 nan 0.000 0.452 103 H N 3.364 122.387 119.070 -0.079 0.000 2.481 103 H HA 0.618 5.174 4.556 -0.000 0.000 0.333 103 H C -1.564 173.660 175.328 -0.174 0.000 1.066 103 H CA -0.650 55.365 56.048 -0.056 0.000 1.209 103 H CB 1.551 31.364 29.762 0.085 0.000 1.445 103 H HN 0.548 nan 8.280 nan 0.000 0.488 104 V N 9.026 128.611 119.914 -0.549 0.000 2.315 104 V HA 0.200 4.320 4.120 -0.000 0.000 0.265 104 V C -2.261 173.564 176.094 -0.448 0.000 1.019 104 V CA -1.176 60.833 62.300 -0.486 0.000 0.824 104 V CB 0.929 32.461 31.823 -0.484 0.000 1.072 104 V HN 0.689 nan 8.190 nan 0.000 0.448 105 P HA 0.505 nan 4.420 nan 0.000 0.281 105 P C -1.146 175.903 177.300 -0.419 0.000 1.281 105 P CA -0.700 62.121 63.100 -0.465 0.000 0.811 105 P CB 2.395 33.817 31.700 -0.463 0.000 1.154 106 L N 0.728 121.699 121.223 -0.421 0.000 2.439 106 L HA 0.404 4.744 4.340 -0.000 0.000 0.270 106 L C -1.559 175.127 176.870 -0.306 0.000 0.972 106 L CA -0.677 53.857 54.840 -0.511 0.000 0.836 106 L CB 1.138 42.576 42.059 -1.035 0.000 1.255 106 L HN 0.025 nan 8.230 nan 0.000 0.404 107 L N 6.047 127.176 121.223 -0.156 0.000 2.265 107 L HA 0.634 4.974 4.340 -0.000 0.000 0.289 107 L C -0.650 176.227 176.870 0.011 0.000 1.033 107 L CA -0.245 54.558 54.840 -0.061 0.000 0.814 107 L CB 1.229 43.297 42.059 0.015 0.000 1.203 107 L HN 0.556 nan 8.230 nan 0.000 0.423 108 L N 3.151 124.397 121.223 0.039 0.000 2.386 108 L HA 0.872 5.212 4.340 -0.000 0.000 0.271 108 L C 0.075 177.144 176.870 0.332 0.000 0.993 108 L CA 0.145 55.086 54.840 0.169 0.000 0.819 108 L CB 2.050 44.165 42.059 0.093 0.000 1.294 108 L HN 0.723 nan 8.230 nan 0.000 0.414 109 S N 3.674 119.600 115.700 0.377 0.000 2.823 109 S HA 0.599 5.069 4.470 -0.000 0.000 0.316 109 S C 0.786 175.478 174.600 0.154 0.000 1.116 109 S CA -0.798 57.631 58.200 0.382 0.000 0.911 109 S CB 1.398 64.735 63.200 0.228 0.000 1.276 109 S HN 0.670 nan 8.310 nan 0.000 0.565 110 R N -0.833 119.419 120.500 -0.412 0.000 2.189 110 R HA 0.126 4.465 4.340 -0.000 0.000 0.223 110 R C -0.086 175.744 176.300 -0.784 0.000 1.092 110 R CA 1.221 56.728 56.100 -0.987 0.000 0.989 110 R CB -0.354 29.218 30.300 -1.212 0.000 0.876 110 R HN 0.645 nan 8.270 nan 0.000 0.457 111 F N -0.533 119.398 119.950 -0.033 0.000 2.815 111 F HA 0.186 4.713 4.527 -0.000 0.000 0.323 111 F C -0.118 175.797 175.800 0.192 0.000 1.151 111 F CA -0.498 57.490 58.000 -0.020 0.000 1.191 111 F CB 0.979 39.868 39.000 -0.185 0.000 1.069 111 F HN -0.189 nan 8.300 nan 0.000 0.514 112 S N -0.257 115.745 115.700 0.503 0.000 2.552 112 S HA 0.739 5.209 4.470 -0.000 0.000 0.272 112 S C -1.406 173.407 174.600 0.355 0.000 1.150 112 S CA -0.720 57.718 58.200 0.397 0.000 0.849 112 S CB 2.013 65.334 63.200 0.202 0.000 1.113 112 S HN 0.256 nan 8.310 nan 0.000 0.458 113 Y N -0.904 119.399 120.300 0.004 0.000 2.625 113 Y HA 0.890 5.440 4.550 -0.000 0.000 0.338 113 Y C -0.820 175.023 175.900 -0.094 0.000 1.123 113 Y CA -0.456 57.583 58.100 -0.102 0.000 1.046 113 Y CB 1.192 39.495 38.460 -0.262 0.000 1.299 113 Y HN 1.320 nan 8.280 nan 0.000 0.464 114 S N 0.658 116.415 115.700 0.096 0.000 2.579 114 S HA 0.830 5.300 4.470 -0.000 0.000 0.272 114 S C -1.239 173.391 174.600 0.051 0.000 1.141 114 S CA -0.296 57.923 58.200 0.033 0.000 0.843 114 S CB 1.992 65.210 63.200 0.030 0.000 1.122 114 S HN 1.223 nan 8.310 nan 0.000 0.468 115 T N 0.533 115.117 114.554 0.050 0.000 2.816 115 T HA 0.796 5.146 4.350 -0.000 0.000 0.299 115 T C -2.199 172.559 174.700 0.096 0.000 1.230 115 T CA -0.581 61.504 62.100 -0.025 0.000 1.007 115 T CB 1.275 70.093 68.868 -0.084 0.000 1.289 115 T HN 1.459 nan 8.240 nan 0.000 0.508 116 Y N -0.426 119.868 120.300 -0.009 0.000 2.641 116 Y HA 0.661 5.211 4.550 -0.000 0.000 0.333 116 Y C -0.924 174.983 175.900 0.011 0.000 1.174 116 Y CA -1.375 56.732 58.100 0.012 0.000 1.057 116 Y CB 1.033 39.508 38.460 0.024 0.000 1.322 116 Y HN 0.644 nan 8.280 nan 0.000 0.457 117 R N 2.031 122.653 120.500 0.203 0.000 2.216 117 R HA 0.607 4.947 4.340 -0.000 0.000 0.332 117 R C -0.318 176.152 176.300 0.282 0.000 1.056 117 R CA 0.104 56.283 56.100 0.131 0.000 0.901 117 R CB 0.471 30.858 30.300 0.146 0.000 1.039 117 R HN 1.079 nan 8.270 nan 0.000 0.456 118 G N 1.287 110.231 108.800 0.239 0.000 2.552 118 G HA2 0.347 4.307 3.960 -0.000 0.000 0.324 118 G HA3 0.347 4.307 3.960 -0.000 0.000 0.324 118 G C -1.060 173.962 174.900 0.202 0.000 1.217 118 G CA -0.478 44.817 45.100 0.325 0.000 0.989 118 G HN 0.575 nan 8.290 nan 0.000 0.490 119 S N 0.000 115.791 115.700 0.152 0.000 2.498 119 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 119 S CA 0.000 58.276 58.200 0.127 0.000 1.107 119 S CB 0.000 63.208 63.200 0.013 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517