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_G 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 0.000 176.876 176.870 0.010 0.000 1.165 6 L CA 0.000 54.840 54.840 0.001 0.000 0.813 6 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 7 S N 2.368 118.071 115.700 0.004 0.000 2.531 7 S HA 0.316 4.786 4.470 -0.000 0.000 0.279 7 S C -1.373 173.201 174.600 -0.045 0.000 1.305 7 S CA -0.856 57.319 58.200 -0.041 0.000 1.058 7 S CB 0.807 63.972 63.200 -0.058 0.000 0.899 7 S HN 0.531 nan 8.310 nan 0.000 0.493 8 P HA 0.075 nan 4.420 nan 0.000 0.234 8 P C -0.098 176.755 177.300 -0.745 0.000 1.167 8 P CA 0.261 63.167 63.100 -0.324 0.000 0.763 8 P CB -0.013 31.414 31.700 -0.455 0.000 0.835 9 L N 0.399 121.250 121.223 -0.620 0.000 2.325 9 L HA 0.485 4.825 4.340 -0.000 0.000 0.281 9 L C -0.163 176.567 176.870 -0.234 0.000 1.004 9 L CA -0.617 53.918 54.840 -0.508 0.000 0.823 9 L CB 1.654 43.437 42.059 -0.460 0.000 1.236 9 L HN -0.141 nan 8.230 nan 0.000 0.415 10 S N 2.419 118.029 115.700 -0.149 0.000 2.667 10 S HA 0.922 5.392 4.470 -0.000 0.000 0.292 10 S C -0.401 174.173 174.600 -0.043 0.000 1.126 10 S CA -0.491 57.741 58.200 0.054 0.000 0.881 10 S CB 2.031 65.433 63.200 0.337 0.000 1.132 10 S HN 0.748 nan 8.310 nan 0.000 0.492 11 T N -0.784 113.759 114.554 -0.018 0.000 2.754 11 T HA 0.573 4.923 4.350 -0.000 0.000 0.296 11 T C -2.200 172.536 174.700 0.060 0.000 1.205 11 T CA -0.488 61.529 62.100 -0.139 0.000 1.009 11 T CB 1.410 70.283 68.868 0.007 0.000 1.368 11 T HN 0.926 nan 8.240 nan 0.000 0.509 12 H N 0.381 119.393 119.070 -0.096 0.000 3.174 12 H HA 0.473 5.029 4.556 -0.000 0.000 0.307 12 H C -2.007 173.289 175.328 -0.054 0.000 1.116 12 H CA -0.570 55.481 56.048 0.006 0.000 1.489 12 H CB 0.974 30.821 29.762 0.142 0.000 2.104 12 H HN 0.424 nan 8.280 nan 0.000 0.414 13 V N 7.015 126.907 119.914 -0.035 0.000 2.370 13 V HA 0.324 4.444 4.120 -0.000 0.000 0.279 13 V C 0.038 175.949 176.094 -0.305 0.000 1.029 13 V CA -0.495 61.678 62.300 -0.212 0.000 0.870 13 V CB 1.340 33.053 31.823 -0.183 0.000 0.984 13 V HN 0.457 nan 8.190 nan 0.000 0.451 14 L N 4.358 125.387 121.223 -0.324 0.000 2.313 14 L HA 0.535 4.875 4.340 -0.000 0.000 0.283 14 L C 0.190 176.983 176.870 -0.127 0.000 1.013 14 L CA -0.475 54.224 54.840 -0.235 0.000 0.816 14 L CB 1.596 43.514 42.059 -0.234 0.000 1.236 14 L HN 0.511 nan 8.230 nan 0.000 0.419 15 N N 4.070 122.732 118.700 -0.064 0.000 2.482 15 N HA 0.155 4.895 4.740 -0.000 0.000 0.242 15 N C 0.669 176.236 175.510 0.095 0.000 1.100 15 N CA -0.267 52.805 53.050 0.036 0.000 0.946 15 N CB 0.864 39.386 38.487 0.059 0.000 1.227 15 N HN 0.711 nan 8.380 nan 0.000 0.508 16 I N 0.670 121.311 120.570 0.118 0.000 3.428 16 I HA 0.168 4.338 4.170 -0.000 0.000 0.286 16 I C 1.434 177.635 176.117 0.140 0.000 1.287 16 I CA 0.201 61.563 61.300 0.104 0.000 1.396 16 I CB 0.111 38.161 38.000 0.082 0.000 1.062 16 I HN 0.274 nan 8.210 nan 0.000 0.471 17 A N 1.141 124.090 122.820 0.215 0.000 1.970 17 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 17 A C 2.223 179.916 177.584 0.182 0.000 1.170 17 A CA 1.123 53.289 52.037 0.215 0.000 0.645 17 A CB -0.274 18.907 19.000 0.302 0.000 0.816 17 A HN 0.614 nan 8.150 nan 0.000 0.447 18 Q N -2.154 117.759 119.800 0.188 0.000 2.280 18 Q HA 0.293 4.633 4.340 -0.000 0.000 0.228 18 Q C 0.883 176.940 176.000 0.095 0.000 0.857 18 Q CA 0.301 56.188 55.803 0.140 0.000 0.939 18 Q CB 0.681 29.510 28.738 0.151 0.000 1.114 18 Q HN 0.794 nan 8.270 nan 0.000 0.514 19 G N 1.568 110.421 108.800 0.088 0.000 2.176 19 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.252 19 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.252 19 G C 0.146 175.078 174.900 0.054 0.000 1.024 19 G CA 0.452 45.590 45.100 0.063 0.000 0.755 19 G HN 0.356 nan 8.290 nan 0.000 0.507 20 V N -3.690 116.258 119.914 0.056 0.000 3.019 20 V HA 0.963 5.083 4.120 -0.000 0.000 0.317 20 V C -2.260 173.856 176.094 0.036 0.000 1.094 20 V CA -2.926 59.403 62.300 0.049 0.000 1.000 20 V CB 2.078 33.931 31.823 0.050 0.000 1.060 20 V HN 0.032 nan 8.190 nan 0.000 0.443 21 P HA 0.338 nan 4.420 nan 0.000 0.274 21 P C 0.171 177.483 177.300 0.020 0.000 1.231 21 P CA 0.184 63.307 63.100 0.038 0.000 0.790 21 P CB 0.580 32.344 31.700 0.106 0.000 0.951 22 G N 1.306 110.073 108.800 -0.054 0.000 2.915 22 G HA2 0.450 4.410 3.960 -0.000 0.000 0.298 22 G HA3 0.450 4.410 3.960 -0.000 0.000 0.298 22 G C 0.116 174.998 174.900 -0.030 0.000 0.837 22 G CA -0.178 44.830 45.100 -0.153 0.000 1.752 22 G HN 0.640 nan 8.290 nan 0.000 0.526 23 A N 2.300 125.194 122.820 0.122 0.000 2.322 23 A HA 0.555 4.875 4.320 -0.000 0.000 0.269 23 A C 1.055 178.730 177.584 0.151 0.000 1.094 23 A CA -0.254 51.846 52.037 0.106 0.000 0.807 23 A CB 0.043 19.088 19.000 0.076 0.000 1.047 23 A HN 0.890 nan 8.150 nan 0.000 0.487 24 N N -1.311 117.442 118.700 0.088 0.000 2.776 24 N HA -0.159 4.581 4.740 -0.000 0.000 0.250 24 N C -0.277 175.304 175.510 0.118 0.000 1.112 24 N CA 0.856 53.955 53.050 0.081 0.000 0.733 24 N CB -1.206 37.318 38.487 0.061 0.000 1.097 24 N HN 0.806 nan 8.380 nan 0.000 0.558 25 M N 1.195 120.854 119.600 0.098 0.000 2.209 25 M HA 0.209 4.689 4.480 -0.000 0.000 0.355 25 M C -0.156 176.162 176.300 0.030 0.000 1.171 25 M CA -0.059 55.287 55.300 0.078 0.000 1.069 25 M CB 0.937 33.495 32.600 -0.071 0.000 1.622 25 M HN -0.050 nan 8.290 nan 0.000 0.459 26 T N 6.185 120.756 114.554 0.029 0.000 2.884 26 T HA 0.473 4.823 4.350 -0.000 0.000 0.298 26 T C -0.224 174.437 174.700 -0.065 0.000 0.998 26 T CA -0.031 62.060 62.100 -0.014 0.000 1.124 26 T CB 0.132 68.995 68.868 -0.007 0.000 0.931 26 T HN 0.518 nan 8.240 nan 0.000 0.531 27 I N 3.196 123.691 120.570 -0.125 0.000 2.499 27 I HA 0.434 4.604 4.170 -0.000 0.000 0.288 27 I C -0.703 175.290 176.117 -0.207 0.000 1.048 27 I CA -1.078 60.065 61.300 -0.261 0.000 1.062 27 I CB 2.086 39.877 38.000 -0.349 0.000 1.238 27 I HN 0.260 nan 8.210 nan 0.000 0.426 28 V N 6.291 126.078 119.914 -0.212 0.000 2.555 28 V HA 0.453 4.573 4.120 -0.000 0.000 0.302 28 V C -0.512 175.516 176.094 -0.110 0.000 1.038 28 V CA -0.731 61.490 62.300 -0.131 0.000 0.887 28 V CB 2.392 34.181 31.823 -0.057 0.000 0.991 28 V HN 0.445 nan 8.190 nan 0.000 0.434 29 L N 4.458 125.622 121.223 -0.098 0.000 2.313 29 L HA 0.714 5.054 4.340 -0.000 0.000 0.283 29 L C -0.729 176.104 176.870 -0.061 0.000 1.013 29 L CA 0.203 55.026 54.840 -0.029 0.000 0.816 29 L CB 1.206 43.267 42.059 0.003 0.000 1.236 29 L HN 0.720 nan 8.230 nan 0.000 0.419 30 H N 3.195 122.243 119.070 -0.036 0.000 2.731 30 H HA 0.699 5.255 4.556 -0.000 0.000 0.368 30 H C -0.929 174.453 175.328 0.089 0.000 1.168 30 H CA -0.722 55.341 56.048 0.024 0.000 1.181 30 H CB 1.767 31.516 29.762 -0.023 0.000 1.743 30 H HN 0.536 nan 8.280 nan 0.000 0.547 31 R N 2.021 122.637 120.500 0.193 0.000 2.670 31 R HA 0.346 4.686 4.340 -0.000 0.000 0.289 31 R C -1.268 175.043 176.300 0.019 0.000 0.965 31 R CA -1.163 54.889 56.100 -0.081 0.000 0.899 31 R CB 1.434 31.461 30.300 -0.455 0.000 1.173 31 R HN 0.505 nan 8.270 nan 0.000 0.456 32 L N 3.350 124.448 121.223 -0.207 0.000 2.410 32 L HA 0.123 4.463 4.340 -0.000 0.000 0.273 32 L C -0.157 176.492 176.870 -0.369 0.000 1.152 32 L CA 0.564 55.056 54.840 -0.580 0.000 0.855 32 L CB 0.668 42.230 42.059 -0.828 0.000 1.129 32 L HN 0.548 nan 8.230 nan 0.000 0.463 33 D N 6.603 126.808 120.400 -0.325 0.000 2.343 33 D HA 0.138 4.778 4.640 -0.000 0.000 0.255 33 D C -1.876 174.291 176.300 -0.223 0.000 1.187 33 D CA -1.426 52.444 54.000 -0.218 0.000 0.875 33 D CB 1.894 42.595 40.800 -0.165 0.000 1.136 33 D HN 0.415 nan 8.370 nan 0.000 0.469 34 P HA -0.076 nan 4.420 nan 0.000 0.221 34 P C 1.384 178.607 177.300 -0.130 0.000 1.150 34 P CA 0.298 63.303 63.100 -0.157 0.000 0.800 34 P CB 0.554 32.178 31.700 -0.127 0.000 0.787 35 V N -0.461 119.385 119.914 -0.115 0.000 2.326 35 V HA -0.046 4.074 4.120 -0.000 0.000 0.238 35 V C 1.574 177.608 176.094 -0.099 0.000 1.038 35 V CA 1.595 63.840 62.300 -0.092 0.000 1.032 35 V CB -0.994 30.785 31.823 -0.073 0.000 0.675 35 V HN 0.194 nan 8.190 nan 0.000 0.467 36 S N 0.734 116.371 115.700 -0.106 0.000 2.641 36 S HA 0.129 4.599 4.470 -0.000 0.000 0.261 36 S C 0.687 175.189 174.600 -0.164 0.000 1.257 36 S CA 0.227 58.360 58.200 -0.112 0.000 0.983 36 S CB 1.163 64.305 63.200 -0.096 0.000 0.990 36 S HN 0.494 nan 8.310 nan 0.000 0.572 37 S N -0.472 115.120 115.700 -0.179 0.000 2.561 37 S HA 0.581 5.051 4.470 -0.000 0.000 0.245 37 S C 0.379 174.758 174.600 -0.369 0.000 1.001 37 S CA -0.376 57.661 58.200 -0.273 0.000 1.002 37 S CB -0.578 62.491 63.200 -0.219 0.000 0.805 37 S HN 1.033 nan 8.310 nan 0.000 0.458 38 A N 1.054 123.708 122.820 -0.276 0.000 2.332 38 A HA 0.591 4.911 4.320 -0.000 0.000 0.258 38 A C -0.612 176.788 177.584 -0.308 0.000 1.087 38 A CA -0.690 51.215 52.037 -0.220 0.000 0.802 38 A CB 0.148 19.096 19.000 -0.085 0.000 1.042 38 A HN 0.682 nan 8.150 nan 0.000 0.489 39 W N 1.590 122.862 121.300 -0.046 0.000 2.332 39 W HA 0.315 4.975 4.660 -0.000 0.000 0.306 39 W C -0.213 176.374 176.519 0.114 0.000 1.149 39 W CA -0.439 56.898 57.345 -0.013 0.000 1.271 39 W CB 0.770 30.149 29.460 -0.135 0.000 1.243 39 W HN 0.546 nan 8.180 nan 0.000 0.459 40 N N 4.429 123.307 118.700 0.298 0.000 2.419 40 N HA 0.220 4.960 4.740 -0.000 0.000 0.264 40 N C -0.401 175.175 175.510 0.109 0.000 1.031 40 N CA -0.459 52.692 53.050 0.167 0.000 0.951 40 N CB 1.320 39.829 38.487 0.037 0.000 1.101 40 N HN 0.459 nan 8.380 nan 0.000 0.488 41 I N 2.439 122.964 120.570 -0.074 0.000 2.588 41 I HA -0.098 4.072 4.170 -0.000 0.000 0.283 41 I C 0.341 176.305 176.117 -0.256 0.000 1.119 41 I CA -0.100 60.876 61.300 -0.541 0.000 1.419 41 I CB 0.649 38.371 38.000 -0.462 0.000 1.394 41 I HN 0.362 nan 8.210 nan 0.000 0.562 42 L N 5.709 126.782 121.223 -0.251 0.000 2.519 42 L HA 0.347 4.687 4.340 -0.000 0.000 0.194 42 L C 0.698 177.517 176.870 -0.085 0.000 1.072 42 L CA 0.900 55.685 54.840 -0.092 0.000 0.845 42 L CB -0.093 41.968 42.059 0.003 0.000 1.138 42 L HN 0.691 nan 8.230 nan 0.000 0.487 43 T N -1.426 113.060 114.554 -0.113 0.000 2.840 43 T HA 0.545 4.895 4.350 -0.000 0.000 0.317 43 T C -1.360 173.275 174.700 -0.108 0.000 1.401 43 T CA -0.233 61.813 62.100 -0.089 0.000 1.028 43 T CB 1.387 70.224 68.868 -0.051 0.000 1.317 43 T HN 0.144 nan 8.240 nan 0.000 0.495 44 T N 0.271 114.774 114.554 -0.085 0.000 2.848 44 T HA 0.835 5.185 4.350 -0.000 0.000 0.285 44 T C 0.085 174.746 174.700 -0.065 0.000 0.995 44 T CA -0.528 61.524 62.100 -0.081 0.000 0.970 44 T CB 1.568 70.395 68.868 -0.069 0.000 0.976 44 T HN 0.927 nan 8.240 nan 0.000 0.441 45 G N 1.348 110.106 108.800 -0.071 0.000 2.766 45 G HA2 0.773 4.733 3.960 -0.000 0.000 0.288 45 G HA3 0.773 4.733 3.960 -0.000 0.000 0.288 45 G C -1.627 173.244 174.900 -0.048 0.000 1.408 45 G CA -1.106 43.961 45.100 -0.055 0.000 0.852 45 G HN 0.883 nan 8.290 nan 0.000 0.487 46 I N 0.834 121.387 120.570 -0.030 0.000 2.607 46 I HA 0.281 4.451 4.170 -0.000 0.000 0.290 46 I C 0.400 176.515 176.117 -0.003 0.000 1.129 46 I CA -0.862 60.430 61.300 -0.014 0.000 1.042 46 I CB 2.601 40.599 38.000 -0.003 0.000 1.242 46 I HN 0.667 nan 8.210 nan 0.000 0.421 47 T N 1.432 115.991 114.554 0.008 0.000 2.930 47 T HA 0.168 4.518 4.350 -0.000 0.000 0.306 47 T C 0.213 174.929 174.700 0.026 0.000 1.045 47 T CA -0.712 61.401 62.100 0.022 0.000 1.134 47 T CB 0.493 69.380 68.868 0.032 0.000 0.961 47 T HN 0.664 nan 8.240 nan 0.000 0.545 48 N N 1.762 120.478 118.700 0.026 0.000 2.332 48 N HA 0.113 4.853 4.740 -0.000 0.000 0.282 48 N C 0.545 176.075 175.510 0.034 0.000 1.288 48 N CA -0.531 52.533 53.050 0.023 0.000 0.949 48 N CB -0.142 38.352 38.487 0.013 0.000 1.108 48 N HN 0.555 nan 8.380 nan 0.000 0.542 49 D N -1.729 118.688 120.400 0.028 0.000 2.264 49 D HA -0.124 4.515 4.640 -0.000 0.000 0.208 49 D C 0.068 176.396 176.300 0.047 0.000 0.966 49 D CA 1.225 55.245 54.000 0.033 0.000 0.864 49 D CB -0.205 40.608 40.800 0.023 0.000 0.933 49 D HN 0.620 nan 8.370 nan 0.000 0.499 50 D N -1.013 119.415 120.400 0.048 0.000 2.388 50 D HA 0.180 4.820 4.640 -0.000 0.000 0.221 50 D C 1.109 177.494 176.300 0.142 0.000 1.133 50 D CA 0.256 54.299 54.000 0.072 0.000 0.831 50 D CB -0.056 40.756 40.800 0.020 0.000 0.962 50 D HN 0.142 nan 8.370 nan 0.000 0.502 51 G N 1.100 109.974 108.800 0.124 0.000 2.153 51 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.252 51 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.252 51 G C 0.443 175.466 174.900 0.205 0.000 0.994 51 G CA 0.227 45.423 45.100 0.161 0.000 0.698 51 G HN 0.389 nan 8.290 nan 0.000 0.521 52 R N -1.468 119.097 120.500 0.109 0.000 2.782 52 R HA 0.715 5.055 4.340 -0.000 0.000 0.258 52 R C -0.455 175.868 176.300 0.039 0.000 1.055 52 R CA -0.205 55.936 56.100 0.068 0.000 1.065 52 R CB 1.767 32.061 30.300 -0.009 0.000 1.172 52 R HN 0.375 nan 8.270 nan 0.000 0.510 53 C N 3.016 122.332 119.300 0.027 0.000 3.418 53 C HA 0.376 4.836 4.460 -0.000 0.000 0.238 53 C C -2.464 172.523 174.990 -0.004 0.000 1.205 53 C CA -1.947 57.073 59.018 0.003 0.000 1.376 53 C CB -0.199 27.531 27.740 -0.016 0.000 1.826 53 C HN 0.586 nan 8.230 nan 0.000 0.513 54 P HA 0.342 nan 4.420 nan 0.000 0.269 54 P C 0.813 178.105 177.300 -0.013 0.000 1.215 54 P CA 1.417 64.514 63.100 -0.005 0.000 0.780 54 P CB 0.480 32.175 31.700 -0.008 0.000 0.898 55 G N 0.870 109.661 108.800 -0.015 0.000 2.160 55 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 55 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 55 G C 0.720 175.604 174.900 -0.026 0.000 1.022 55 G CA 0.237 45.325 45.100 -0.019 0.000 0.741 55 G HN 0.485 nan 8.290 nan 0.000 0.508 56 L N -1.258 119.942 121.223 -0.038 0.000 2.079 56 L HA 0.279 4.619 4.340 -0.000 0.000 0.210 56 L C 1.512 178.365 176.870 -0.028 0.000 1.081 56 L CA 1.627 56.441 54.840 -0.043 0.000 0.752 56 L CB 0.002 42.025 42.059 -0.060 0.000 0.896 56 L HN 0.556 nan 8.230 nan 0.000 0.433 57 I N -1.976 118.569 120.570 -0.042 0.000 2.918 57 I HA 0.148 4.318 4.170 -0.000 0.000 0.301 57 I C -0.121 175.990 176.117 -0.010 0.000 1.312 57 I CA -0.615 60.682 61.300 -0.005 0.000 1.007 57 I CB 2.308 40.319 38.000 0.020 0.000 1.281 57 I HN -0.105 nan 8.210 nan 0.000 0.440 58 T N 1.607 116.183 114.554 0.037 0.000 2.899 58 T HA 0.288 4.638 4.350 -0.000 0.000 0.284 58 T C 0.859 175.609 174.700 0.083 0.000 1.004 58 T CA -0.428 61.698 62.100 0.042 0.000 1.043 58 T CB 1.640 70.536 68.868 0.048 0.000 1.013 58 T HN 0.665 nan 8.240 nan 0.000 0.518 59 K N 0.834 121.280 120.400 0.078 0.000 2.063 59 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 59 K C 2.118 178.813 176.600 0.158 0.000 1.048 59 K CA 1.863 58.228 56.287 0.130 0.000 0.928 59 K CB -0.500 32.057 32.500 0.097 0.000 0.713 59 K HN 0.800 nan 8.250 nan 0.000 0.442 60 E N -0.412 119.853 120.200 0.108 0.000 2.085 60 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 60 E C 1.507 178.172 176.600 0.109 0.000 0.994 60 E CA 1.310 57.766 56.400 0.092 0.000 0.801 60 E CB -0.194 29.544 29.700 0.063 0.000 0.743 60 E HN 0.324 nan 8.360 nan 0.000 0.453 61 N N -0.073 118.707 118.700 0.133 0.000 2.412 61 N HA -0.083 4.657 4.740 -0.000 0.000 0.184 61 N C -0.379 175.275 175.510 0.239 0.000 1.101 61 N CA -0.014 53.124 53.050 0.147 0.000 0.881 61 N CB 0.069 38.632 38.487 0.127 0.000 0.969 61 N HN -0.047 nan 8.380 nan 0.000 0.459 62 F N 3.163 123.159 119.950 0.077 0.000 2.567 62 F HA 0.294 4.821 4.527 -0.000 0.000 0.352 62 F C 0.173 176.040 175.800 0.110 0.000 1.229 62 F CA -1.293 56.758 58.000 0.085 0.000 1.228 62 F CB -0.561 38.451 39.000 0.020 0.000 1.568 62 F HN -0.034 nan 8.300 nan 0.000 0.634 63 I N 1.560 122.097 120.570 -0.056 0.000 2.676 63 I HA 0.771 4.941 4.170 -0.000 0.000 0.309 63 I C 0.266 176.265 176.117 -0.198 0.000 0.990 63 I CA -1.301 59.931 61.300 -0.115 0.000 1.168 63 I CB 1.247 39.227 38.000 -0.032 0.000 1.343 63 I HN 0.404 nan 8.210 nan 0.000 0.482 64 A N 3.124 125.845 122.820 -0.165 0.000 2.540 64 A HA 0.579 4.899 4.320 -0.000 0.000 0.239 64 A C 0.542 178.068 177.584 -0.096 0.000 1.061 64 A CA 0.835 52.794 52.037 -0.131 0.000 0.758 64 A CB -0.802 18.149 19.000 -0.081 0.000 0.991 64 A HN 1.476 nan 8.150 nan 0.000 0.502 65 G N -0.526 108.234 108.800 -0.067 0.000 2.327 65 G HA2 0.465 4.425 3.960 -0.000 0.000 0.291 65 G HA3 0.465 4.425 3.960 -0.000 0.000 0.291 65 G C -1.427 173.399 174.900 -0.124 0.000 1.290 65 G CA -0.114 44.895 45.100 -0.152 0.000 0.857 65 G HN 1.254 nan 8.290 nan 0.000 0.520 66 V N 0.701 120.471 119.914 -0.240 0.000 2.398 66 V HA 0.664 4.784 4.120 -0.000 0.000 0.286 66 V C -0.855 175.086 176.094 -0.255 0.000 1.026 66 V CA -0.455 61.759 62.300 -0.144 0.000 0.868 66 V CB 0.824 32.594 31.823 -0.088 0.000 0.982 66 V HN 0.604 nan 8.190 nan 0.000 0.443 67 Y N 2.762 122.856 120.300 -0.344 0.000 2.549 67 Y HA 0.652 5.202 4.550 -0.000 0.000 0.339 67 Y C 0.145 175.710 175.900 -0.557 0.000 1.053 67 Y CA -0.850 56.986 58.100 -0.440 0.000 1.105 67 Y CB 2.094 40.087 38.460 -0.778 0.000 1.258 67 Y HN 0.458 nan 8.280 nan 0.000 0.478 68 K N 2.513 122.774 120.400 -0.231 0.000 2.471 68 K HA 0.584 4.904 4.320 -0.000 0.000 0.252 68 K C -1.678 174.857 176.600 -0.108 0.000 0.938 68 K CA -0.538 55.552 56.287 -0.327 0.000 0.796 68 K CB 1.129 33.083 32.500 -0.911 0.000 1.161 68 K HN 0.734 nan 8.250 nan 0.000 0.425 69 M N 3.876 123.498 119.600 0.037 0.000 2.167 69 M HA 0.371 4.851 4.480 -0.000 0.000 0.333 69 M C -0.497 175.692 176.300 -0.185 0.000 1.030 69 M CA -0.658 54.595 55.300 -0.078 0.000 0.963 69 M CB 1.846 34.432 32.600 -0.024 0.000 1.589 69 M HN 0.414 nan 8.290 nan 0.000 0.431 70 R N 3.310 123.637 120.500 -0.288 0.000 2.338 70 R HA 0.575 4.915 4.340 -0.000 0.000 0.317 70 R C -1.854 174.277 176.300 -0.282 0.000 0.968 70 R CA -0.272 55.721 56.100 -0.179 0.000 0.849 70 R CB 0.930 31.129 30.300 -0.169 0.000 1.128 70 R HN 0.537 nan 8.270 nan 0.000 0.448 71 F N 2.550 122.468 119.950 -0.054 0.000 2.444 71 F HA 0.261 4.788 4.527 -0.000 0.000 0.342 71 F C 0.487 176.274 175.800 -0.022 0.000 1.121 71 F CA -0.803 57.152 58.000 -0.074 0.000 0.997 71 F CB 1.834 40.746 39.000 -0.146 0.000 1.130 71 F HN 0.315 nan 8.300 nan 0.000 0.454 72 E N 2.407 122.689 120.200 0.136 0.000 1.979 72 E HA 0.041 4.391 4.350 -0.000 0.000 0.285 72 E C 1.232 177.936 176.600 0.174 0.000 1.188 72 E CA 0.061 56.544 56.400 0.139 0.000 1.214 72 E CB 0.262 30.010 29.700 0.080 0.000 1.210 72 E HN 0.768 nan 8.360 nan 0.000 0.477 73 T N -2.142 112.528 114.554 0.194 0.000 2.812 73 T HA -0.098 4.252 4.350 -0.000 0.000 0.264 73 T C 1.930 176.847 174.700 0.361 0.000 1.042 73 T CA 0.955 63.191 62.100 0.228 0.000 1.140 73 T CB -0.124 68.858 68.868 0.189 0.000 0.870 73 T HN 0.333 nan 8.240 nan 0.000 0.445 74 G N 1.851 110.822 108.800 0.285 0.000 2.421 74 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.216 74 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.216 74 G C 1.717 176.753 174.900 0.227 0.000 1.171 74 G CA 0.716 45.967 45.100 0.252 0.000 0.775 74 G HN 0.540 nan 8.290 nan 0.000 0.543 75 K N -0.747 119.763 120.400 0.184 0.000 2.097 75 K HA -0.072 4.247 4.320 -0.000 0.000 0.205 75 K C 2.187 178.861 176.600 0.124 0.000 1.050 75 K CA 1.139 57.504 56.287 0.131 0.000 0.938 75 K CB -0.341 32.219 32.500 0.100 0.000 0.718 75 K HN 0.435 nan 8.250 nan 0.000 0.442 76 Y N 0.120 120.427 120.300 0.012 0.000 2.097 76 Y HA -0.283 4.267 4.550 -0.000 0.000 0.282 76 Y C 1.817 177.642 175.900 -0.125 0.000 1.152 76 Y CA 1.602 59.641 58.100 -0.101 0.000 1.136 76 Y CB -0.403 37.936 38.460 -0.202 0.000 0.975 76 Y HN 0.090 nan 8.280 nan 0.000 0.498 77 W N 0.771 122.100 121.300 0.049 0.000 2.381 77 W HA -0.141 4.519 4.660 -0.000 0.000 0.301 77 W C 2.372 178.834 176.519 -0.094 0.000 1.205 77 W CA 1.508 58.813 57.345 -0.065 0.000 1.285 77 W CB -0.598 28.890 29.460 0.047 0.000 1.133 77 W HN 0.198 nan 8.180 nan 0.000 0.521 78 D N -0.031 120.484 120.400 0.192 0.000 2.149 78 D HA -0.219 4.421 4.640 -0.000 0.000 0.198 78 D C 2.138 178.458 176.300 0.033 0.000 0.990 78 D CA 1.974 56.035 54.000 0.102 0.000 0.839 78 D CB -0.264 40.587 40.800 0.085 0.000 0.948 78 D HN 0.017 nan 8.370 nan 0.000 0.460 79 A N -0.311 122.493 122.820 -0.027 0.000 2.121 79 A HA -0.001 4.318 4.320 -0.000 0.000 0.218 79 A C 1.985 179.510 177.584 -0.098 0.000 1.154 79 A CA 0.646 52.641 52.037 -0.069 0.000 0.679 79 A CB -0.423 18.515 19.000 -0.103 0.000 0.795 79 A HN 0.401 nan 8.150 nan 0.000 0.458 80 L N -1.256 119.896 121.223 -0.118 0.000 2.628 80 L HA 0.234 4.574 4.340 -0.000 0.000 0.229 80 L C 1.474 178.368 176.870 0.040 0.000 1.137 80 L CA 0.428 55.219 54.840 -0.081 0.000 0.909 80 L CB -0.113 41.844 42.059 -0.171 0.000 1.137 80 L HN 0.541 nan 8.230 nan 0.000 0.470 81 G N 0.592 109.420 108.800 0.047 0.000 2.147 81 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.244 81 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.244 81 G C -0.001 174.948 174.900 0.081 0.000 1.005 81 G CA 0.076 45.211 45.100 0.057 0.000 0.713 81 G HN 0.480 nan 8.290 nan 0.000 0.515 82 E N -0.743 119.537 120.200 0.132 0.000 2.343 82 E HA 0.537 4.887 4.350 -0.000 0.000 0.270 82 E C -0.392 176.240 176.600 0.053 0.000 0.895 82 E CA -0.611 55.843 56.400 0.089 0.000 0.767 82 E CB 1.859 31.616 29.700 0.094 0.000 1.248 82 E HN 0.075 nan 8.360 nan 0.000 0.440 83 T N 0.120 114.638 114.554 -0.059 0.000 2.904 83 T HA 0.265 4.615 4.350 -0.000 0.000 0.290 83 T C -0.770 173.740 174.700 -0.316 0.000 1.018 83 T CA -0.252 61.791 62.100 -0.096 0.000 1.075 83 T CB 0.541 69.371 68.868 -0.062 0.000 0.986 83 T HN 0.505 nan 8.240 nan 0.000 0.523 84 C N 5.028 124.187 119.300 -0.234 0.000 2.563 84 C HA 0.564 5.023 4.460 -0.000 0.000 0.314 84 C C 1.377 176.209 174.990 -0.264 0.000 1.199 84 C CA -0.997 57.798 59.018 -0.371 0.000 1.564 84 C CB -0.038 27.690 27.740 -0.019 0.000 2.173 84 C HN 1.030 nan 8.230 nan 0.000 0.485 85 F N 3.113 122.681 119.950 -0.638 0.000 2.216 85 F HA 0.161 4.688 4.527 -0.000 0.000 0.300 85 F C 0.151 175.615 175.800 -0.560 0.000 1.085 85 F CA 1.109 58.747 58.000 -0.604 0.000 1.326 85 F CB -0.205 38.312 39.000 -0.805 0.000 1.027 85 F HN 0.681 nan 8.300 nan 0.000 0.497 86 Y N 1.419 121.664 120.300 -0.091 0.000 2.342 86 Y HA 0.328 4.877 4.550 -0.000 0.000 0.338 86 Y C -1.411 174.413 175.900 -0.128 0.000 0.965 86 Y CA -3.156 54.836 58.100 -0.181 0.000 1.159 86 Y CB 0.280 38.703 38.460 -0.062 0.000 1.157 86 Y HN -0.158 nan 8.280 nan 0.000 0.486 87 P HA -0.127 nan 4.420 nan 0.000 0.221 87 P C -0.779 176.626 177.300 0.174 0.000 1.150 87 P CA 1.538 64.658 63.100 0.033 0.000 0.800 87 P CB 0.289 31.997 31.700 0.013 0.000 0.787 88 Y N -4.608 115.730 120.300 0.063 0.000 2.713 88 Y HA 0.636 5.186 4.550 -0.000 0.000 0.335 88 Y C -1.649 174.233 175.900 -0.030 0.000 1.222 88 Y CA -1.674 56.444 58.100 0.030 0.000 1.061 88 Y CB 0.573 39.039 38.460 0.010 0.000 1.314 88 Y HN -0.395 nan 8.280 nan 0.000 0.453 89 V N 1.716 121.692 119.914 0.104 0.000 2.577 89 V HA 0.420 4.540 4.120 -0.000 0.000 0.303 89 V C -0.952 175.229 176.094 0.146 0.000 1.042 89 V CA -0.785 61.441 62.300 -0.123 0.000 0.872 89 V CB 1.666 33.121 31.823 -0.613 0.000 0.998 89 V HN 0.804 nan 8.190 nan 0.000 0.423 90 E N 4.932 125.212 120.200 0.134 0.000 2.171 90 E HA 0.593 4.943 4.350 -0.000 0.000 0.271 90 E C -1.177 175.501 176.600 0.130 0.000 0.916 90 E CA -0.573 55.901 56.400 0.122 0.000 0.774 90 E CB 2.717 32.440 29.700 0.038 0.000 1.128 90 E HN 0.536 nan 8.360 nan 0.000 0.403 91 I N 3.218 123.909 120.570 0.200 0.000 2.355 91 I HA 0.257 4.427 4.170 -0.000 0.000 0.288 91 I C -0.600 175.694 176.117 0.296 0.000 0.999 91 I CA -0.897 60.559 61.300 0.261 0.000 1.163 91 I CB 1.412 39.608 38.000 0.326 0.000 1.316 91 I HN 0.168 nan 8.210 nan 0.000 0.454 92 V N 7.568 127.626 119.914 0.240 0.000 2.435 92 V HA 0.537 4.657 4.120 -0.000 0.000 0.290 92 V C -0.481 175.796 176.094 0.304 0.000 1.030 92 V CA -0.520 61.882 62.300 0.170 0.000 0.881 92 V CB 1.306 33.214 31.823 0.140 0.000 0.983 92 V HN 0.573 nan 8.190 nan 0.000 0.445 93 F N 1.112 121.158 119.950 0.161 0.000 2.619 93 F HA 0.770 5.297 4.527 -0.000 0.000 0.308 93 F C -0.377 175.512 175.800 0.148 0.000 1.097 93 F CA -0.883 57.198 58.000 0.135 0.000 0.953 93 F CB 1.448 40.510 39.000 0.103 0.000 1.287 93 F HN 0.246 nan 8.300 nan 0.000 0.446 94 T N 4.330 119.036 114.554 0.254 0.000 2.767 94 T HA 0.562 4.912 4.350 -0.000 0.000 0.284 94 T C -0.439 174.341 174.700 0.134 0.000 0.973 94 T CA -0.373 61.810 62.100 0.138 0.000 0.996 94 T CB 0.942 69.873 68.868 0.105 0.000 0.927 94 T HN 0.408 nan 8.240 nan 0.000 0.456 95 I N 4.425 125.028 120.570 0.055 0.000 2.330 95 I HA 0.258 4.428 4.170 -0.000 0.000 0.289 95 I C 1.524 177.610 176.117 -0.052 0.000 1.001 95 I CA -0.438 60.800 61.300 -0.104 0.000 1.193 95 I CB 0.987 38.811 38.000 -0.293 0.000 1.345 95 I HN 0.816 nan 8.210 nan 0.000 0.461 96 T N 1.285 115.849 114.554 0.018 0.000 2.978 96 T HA 0.141 4.491 4.350 -0.000 0.000 0.248 96 T C 0.681 175.412 174.700 0.052 0.000 1.018 96 T CA -0.018 62.101 62.100 0.031 0.000 1.026 96 T CB 0.264 69.166 68.868 0.058 0.000 1.032 96 T HN 0.369 nan 8.240 nan 0.000 0.485 97 N N 1.291 120.069 118.700 0.130 0.000 2.524 97 N HA 0.270 5.010 4.740 -0.000 0.000 0.261 97 N C -0.126 175.531 175.510 0.245 0.000 0.998 97 N CA -0.176 52.974 53.050 0.166 0.000 0.915 97 N CB 1.779 40.379 38.487 0.188 0.000 1.187 97 N HN 0.100 nan 8.380 nan 0.000 0.507 98 T N 0.805 115.446 114.554 0.145 0.000 3.188 98 T HA 0.041 4.391 4.350 -0.000 0.000 0.250 98 T C 0.965 175.840 174.700 0.292 0.000 1.077 98 T CA 0.509 62.735 62.100 0.209 0.000 0.967 98 T CB -0.121 68.742 68.868 -0.009 0.000 1.006 98 T HN 0.513 nan 8.240 nan 0.000 0.552 99 S N -0.240 115.589 115.700 0.215 0.000 2.556 99 S HA 0.317 4.787 4.470 -0.000 0.000 0.216 99 S C 0.544 175.233 174.600 0.148 0.000 0.970 99 S CA -0.563 57.735 58.200 0.164 0.000 0.912 99 S CB 0.098 63.362 63.200 0.105 0.000 0.790 99 S HN 0.546 nan 8.310 nan 0.000 0.504 100 Q N 0.761 120.670 119.800 0.182 0.000 2.248 100 Q HA 0.365 4.705 4.340 -0.000 0.000 0.263 100 Q C -0.744 175.268 176.000 0.020 0.000 1.007 100 Q CA -0.780 55.039 55.803 0.026 0.000 0.877 100 Q CB 1.150 29.788 28.738 -0.167 0.000 1.315 100 Q HN 0.436 nan 8.270 nan 0.000 0.454 101 H N 0.899 119.865 119.070 -0.173 0.000 2.525 101 H HA 0.218 4.774 4.556 -0.000 0.000 0.339 101 H C -1.402 173.724 175.328 -0.336 0.000 1.109 101 H CA -0.079 55.883 56.048 -0.145 0.000 1.352 101 H CB 0.500 30.201 29.762 -0.101 0.000 1.461 101 H HN 0.553 nan 8.280 nan 0.000 0.533 102 Y N 3.803 123.771 120.300 -0.554 0.000 2.326 102 Y HA 0.163 4.713 4.550 -0.000 0.000 0.331 102 Y C 0.220 175.913 175.900 -0.346 0.000 0.962 102 Y CA -0.664 57.258 58.100 -0.297 0.000 1.167 102 Y CB 0.880 39.227 38.460 -0.189 0.000 1.148 102 Y HN 0.582 nan 8.280 nan 0.000 0.463 103 H N 3.579 122.592 119.070 -0.095 0.000 2.476 103 H HA 0.581 5.137 4.556 -0.000 0.000 0.328 103 H C -1.429 173.790 175.328 -0.182 0.000 1.073 103 H CA -0.587 55.421 56.048 -0.067 0.000 1.229 103 H CB 1.405 31.205 29.762 0.063 0.000 1.432 103 H HN 0.527 nan 8.280 nan 0.000 0.477 104 V N 8.992 128.588 119.914 -0.530 0.000 2.315 104 V HA 0.196 4.316 4.120 -0.000 0.000 0.265 104 V C -2.292 173.536 176.094 -0.442 0.000 1.019 104 V CA -1.230 60.781 62.300 -0.482 0.000 0.824 104 V CB 0.817 32.354 31.823 -0.477 0.000 1.072 104 V HN 0.696 nan 8.190 nan 0.000 0.448 105 P HA 0.504 nan 4.420 nan 0.000 0.281 105 P C -1.060 175.987 177.300 -0.423 0.000 1.281 105 P CA -0.718 62.102 63.100 -0.467 0.000 0.811 105 P CB 2.178 33.598 31.700 -0.466 0.000 1.154 106 L N 0.885 121.851 121.223 -0.429 0.000 2.441 106 L HA 0.409 4.749 4.340 -0.000 0.000 0.270 106 L C -1.507 175.177 176.870 -0.309 0.000 0.973 106 L CA -0.644 53.889 54.840 -0.512 0.000 0.842 106 L CB 1.054 42.477 42.059 -1.060 0.000 1.239 106 L HN 0.041 nan 8.230 nan 0.000 0.406 107 L N 5.767 126.896 121.223 -0.156 0.000 2.264 107 L HA 0.623 4.963 4.340 -0.000 0.000 0.289 107 L C -0.689 176.179 176.870 -0.003 0.000 1.044 107 L CA -0.013 54.787 54.840 -0.067 0.000 0.807 107 L CB 1.372 43.439 42.059 0.013 0.000 1.192 107 L HN 0.589 nan 8.230 nan 0.000 0.425 108 L N 3.308 124.544 121.223 0.021 0.000 2.408 108 L HA 0.825 5.165 4.340 -0.000 0.000 0.268 108 L C -0.059 176.990 176.870 0.298 0.000 0.986 108 L CA 0.105 55.028 54.840 0.138 0.000 0.820 108 L CB 2.149 44.233 42.059 0.042 0.000 1.303 108 L HN 0.698 nan 8.230 nan 0.000 0.411 109 S N 3.428 119.347 115.700 0.365 0.000 2.806 109 S HA 0.597 5.067 4.470 -0.000 0.000 0.315 109 S C 0.797 175.546 174.600 0.249 0.000 1.127 109 S CA -0.795 57.646 58.200 0.401 0.000 0.918 109 S CB 1.424 64.772 63.200 0.247 0.000 1.240 109 S HN 0.663 nan 8.310 nan 0.000 0.552 110 R N -0.844 119.440 120.500 -0.360 0.000 2.189 110 R HA 0.117 4.457 4.340 -0.000 0.000 0.223 110 R C -0.042 175.780 176.300 -0.797 0.000 1.092 110 R CA 1.253 56.733 56.100 -1.033 0.000 0.989 110 R CB -0.351 29.103 30.300 -1.411 0.000 0.876 110 R HN 0.651 nan 8.270 nan 0.000 0.457 111 F N -0.742 119.219 119.950 0.020 0.000 2.817 111 F HA 0.192 4.719 4.527 -0.000 0.000 0.319 111 F C -0.014 175.936 175.800 0.249 0.000 1.136 111 F CA -0.493 57.536 58.000 0.048 0.000 1.177 111 F CB 0.919 39.844 39.000 -0.125 0.000 1.088 111 F HN -0.190 nan 8.300 nan 0.000 0.520 112 S N -0.295 115.715 115.700 0.517 0.000 2.567 112 S HA 0.765 5.234 4.470 -0.000 0.000 0.270 112 S C -1.416 173.376 174.600 0.319 0.000 1.152 112 S CA -0.720 57.707 58.200 0.379 0.000 0.835 112 S CB 2.193 65.513 63.200 0.200 0.000 1.115 112 S HN 0.251 nan 8.310 nan 0.000 0.459 113 Y N -1.202 119.084 120.300 -0.024 0.000 2.638 113 Y HA 0.872 5.422 4.550 -0.000 0.000 0.335 113 Y C -0.842 175.000 175.900 -0.096 0.000 1.155 113 Y CA -0.469 57.566 58.100 -0.108 0.000 1.046 113 Y CB 1.011 39.317 38.460 -0.256 0.000 1.303 113 Y HN 1.305 nan 8.280 nan 0.000 0.460 114 S N 0.620 116.375 115.700 0.092 0.000 2.588 114 S HA 0.858 5.328 4.470 -0.000 0.000 0.275 114 S C -1.205 173.436 174.600 0.068 0.000 1.130 114 S CA -0.244 57.979 58.200 0.037 0.000 0.855 114 S CB 2.089 65.310 63.200 0.036 0.000 1.116 114 S HN 1.251 nan 8.310 nan 0.000 0.472 115 T N 0.495 115.091 114.554 0.069 0.000 2.816 115 T HA 0.787 5.137 4.350 -0.000 0.000 0.299 115 T C -2.156 172.614 174.700 0.117 0.000 1.230 115 T CA -0.566 61.532 62.100 -0.004 0.000 1.007 115 T CB 1.247 70.074 68.868 -0.068 0.000 1.289 115 T HN 1.408 nan 8.240 nan 0.000 0.508 116 Y N -0.314 119.975 120.300 -0.018 0.000 2.656 116 Y HA 0.722 5.272 4.550 -0.000 0.000 0.334 116 Y C -0.924 174.975 175.900 -0.001 0.000 1.179 116 Y CA -1.440 56.663 58.100 0.004 0.000 1.050 116 Y CB 0.883 39.354 38.460 0.018 0.000 1.308 116 Y HN 0.563 nan 8.280 nan 0.000 0.456 117 R N 1.778 122.385 120.500 0.179 0.000 2.234 117 R HA 0.621 4.961 4.340 -0.000 0.000 0.324 117 R C -0.392 176.070 176.300 0.270 0.000 1.054 117 R CA 0.283 56.450 56.100 0.111 0.000 0.912 117 R CB 0.663 31.043 30.300 0.132 0.000 1.030 117 R HN 1.108 nan 8.270 nan 0.000 0.455 118 G N 1.001 109.919 108.800 0.198 0.000 2.644 118 G HA2 0.393 4.353 3.960 -0.000 0.000 0.307 118 G HA3 0.393 4.353 3.960 -0.000 0.000 0.307 118 G C -1.044 173.945 174.900 0.149 0.000 1.250 118 G CA -0.396 44.869 45.100 0.274 0.000 0.996 118 G HN 0.583 nan 8.290 nan 0.000 0.489 119 S N 0.000 115.764 115.700 0.107 0.000 2.498 119 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 119 S CA 0.000 58.251 58.200 0.085 0.000 1.107 119 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517