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_B 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 0.000 176.878 176.870 0.013 0.000 1.165 6 L CA 0.000 54.844 54.840 0.006 0.000 0.813 6 L CB 0.000 42.060 42.059 0.002 0.000 0.961 7 S N 1.901 117.603 115.700 0.005 0.000 2.549 7 S HA 0.334 4.803 4.470 -0.000 0.000 0.279 7 S C -1.486 173.081 174.600 -0.056 0.000 1.321 7 S CA -0.917 57.253 58.200 -0.049 0.000 1.054 7 S CB 0.924 64.081 63.200 -0.072 0.000 0.899 7 S HN 0.509 nan 8.310 nan 0.000 0.497 8 P HA 0.105 nan 4.420 nan 0.000 0.233 8 P C -0.119 176.690 177.300 -0.819 0.000 1.167 8 P CA 0.201 63.086 63.100 -0.358 0.000 0.770 8 P CB 0.012 31.484 31.700 -0.380 0.000 0.837 9 L N 0.552 121.345 121.223 -0.718 0.000 2.325 9 L HA 0.490 4.830 4.340 -0.000 0.000 0.281 9 L C -0.248 176.472 176.870 -0.251 0.000 1.004 9 L CA -0.672 53.830 54.840 -0.565 0.000 0.823 9 L CB 1.662 43.395 42.059 -0.544 0.000 1.236 9 L HN -0.136 nan 8.230 nan 0.000 0.415 10 S N 2.361 117.991 115.700 -0.117 0.000 2.671 10 S HA 0.908 5.378 4.470 -0.000 0.000 0.299 10 S C -0.365 174.247 174.600 0.020 0.000 1.116 10 S CA -0.564 57.693 58.200 0.096 0.000 0.912 10 S CB 2.001 65.429 63.200 0.380 0.000 1.130 10 S HN 0.729 nan 8.310 nan 0.000 0.501 11 T N -0.670 113.910 114.554 0.043 0.000 2.778 11 T HA 0.582 4.931 4.350 -0.000 0.000 0.293 11 T C -2.108 172.678 174.700 0.143 0.000 1.144 11 T CA -0.500 61.550 62.100 -0.083 0.000 1.010 11 T CB 1.418 70.304 68.868 0.029 0.000 1.325 11 T HN 0.882 nan 8.240 nan 0.000 0.515 12 H N 0.341 119.382 119.070 -0.048 0.000 3.163 12 H HA 0.503 5.059 4.556 -0.000 0.000 0.322 12 H C -1.953 173.361 175.328 -0.024 0.000 1.047 12 H CA -0.605 55.476 56.048 0.054 0.000 1.418 12 H CB 1.097 30.982 29.762 0.205 0.000 2.016 12 H HN 0.402 nan 8.280 nan 0.000 0.454 13 V N 6.860 126.768 119.914 -0.009 0.000 2.398 13 V HA 0.366 4.486 4.120 -0.000 0.000 0.286 13 V C -0.209 175.723 176.094 -0.269 0.000 1.026 13 V CA -0.518 61.675 62.300 -0.178 0.000 0.868 13 V CB 1.445 33.179 31.823 -0.147 0.000 0.982 13 V HN 0.462 nan 8.190 nan 0.000 0.443 14 L N 4.237 125.294 121.223 -0.276 0.000 2.381 14 L HA 0.519 4.859 4.340 -0.000 0.000 0.274 14 L C 0.079 176.886 176.870 -0.106 0.000 0.988 14 L CA -0.400 54.312 54.840 -0.214 0.000 0.824 14 L CB 1.875 43.797 42.059 -0.228 0.000 1.263 14 L HN 0.515 nan 8.230 nan 0.000 0.410 15 N N 4.197 122.870 118.700 -0.044 0.000 2.482 15 N HA 0.146 4.886 4.740 -0.000 0.000 0.242 15 N C 0.801 176.378 175.510 0.112 0.000 1.100 15 N CA -0.199 52.889 53.050 0.063 0.000 0.946 15 N CB 0.806 39.345 38.487 0.086 0.000 1.227 15 N HN 0.738 nan 8.380 nan 0.000 0.508 16 I N 0.595 121.245 120.570 0.132 0.000 3.428 16 I HA 0.111 4.281 4.170 -0.000 0.000 0.286 16 I C 1.376 177.582 176.117 0.148 0.000 1.287 16 I CA 0.268 61.636 61.300 0.114 0.000 1.396 16 I CB 0.043 38.096 38.000 0.088 0.000 1.062 16 I HN 0.263 nan 8.210 nan 0.000 0.471 17 A N 1.231 124.187 122.820 0.227 0.000 1.930 17 A HA -0.035 4.285 4.320 -0.000 0.000 0.215 17 A C 2.223 179.921 177.584 0.190 0.000 1.176 17 A CA 1.114 53.286 52.037 0.226 0.000 0.632 17 A CB -0.263 18.930 19.000 0.322 0.000 0.819 17 A HN 0.620 nan 8.150 nan 0.000 0.445 18 Q N -2.195 117.723 119.800 0.197 0.000 2.280 18 Q HA 0.289 4.629 4.340 -0.000 0.000 0.228 18 Q C 0.807 176.866 176.000 0.097 0.000 0.857 18 Q CA 0.297 56.187 55.803 0.145 0.000 0.939 18 Q CB 0.736 29.565 28.738 0.152 0.000 1.114 18 Q HN 0.811 nan 8.270 nan 0.000 0.514 19 G N 1.633 110.487 108.800 0.091 0.000 2.176 19 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.252 19 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.252 19 G C 0.074 175.006 174.900 0.053 0.000 1.024 19 G CA 0.429 45.567 45.100 0.064 0.000 0.755 19 G HN 0.356 nan 8.290 nan 0.000 0.507 20 V N -4.126 115.820 119.914 0.054 0.000 3.074 20 V HA 0.951 5.070 4.120 -0.000 0.000 0.314 20 V C -2.345 173.769 176.094 0.033 0.000 1.117 20 V CA -2.985 59.343 62.300 0.046 0.000 1.014 20 V CB 2.024 33.875 31.823 0.046 0.000 1.057 20 V HN 0.024 nan 8.190 nan 0.000 0.438 21 P HA 0.263 nan 4.420 nan 0.000 0.268 21 P C 0.258 177.569 177.300 0.019 0.000 1.208 21 P CA 0.464 63.581 63.100 0.029 0.000 0.777 21 P CB 0.400 32.152 31.700 0.087 0.000 0.875 22 G N 1.704 110.469 108.800 -0.058 0.000 2.770 22 G HA2 0.447 4.407 3.960 -0.000 0.000 0.307 22 G HA3 0.447 4.407 3.960 -0.000 0.000 0.307 22 G C 0.061 174.942 174.900 -0.031 0.000 0.863 22 G CA -0.154 44.849 45.100 -0.162 0.000 1.595 22 G HN 0.635 nan 8.290 nan 0.000 0.496 23 A N 2.616 125.519 122.820 0.139 0.000 2.340 23 A HA 0.567 4.887 4.320 -0.000 0.000 0.268 23 A C 1.010 178.687 177.584 0.156 0.000 1.100 23 A CA -0.359 51.745 52.037 0.112 0.000 0.803 23 A CB 0.047 19.095 19.000 0.081 0.000 1.043 23 A HN 0.909 nan 8.150 nan 0.000 0.488 24 N N -1.002 117.752 118.700 0.090 0.000 2.776 24 N HA -0.152 4.588 4.740 -0.000 0.000 0.249 24 N C -0.361 175.221 175.510 0.121 0.000 1.111 24 N CA 0.792 53.890 53.050 0.081 0.000 0.711 24 N CB -1.186 37.337 38.487 0.060 0.000 1.065 24 N HN 0.797 nan 8.380 nan 0.000 0.556 25 M N 1.300 120.955 119.600 0.092 0.000 2.209 25 M HA 0.184 4.664 4.480 -0.000 0.000 0.355 25 M C -0.117 176.200 176.300 0.028 0.000 1.171 25 M CA -0.059 55.282 55.300 0.069 0.000 1.069 25 M CB 0.851 33.406 32.600 -0.075 0.000 1.622 25 M HN -0.032 nan 8.290 nan 0.000 0.459 26 T N 6.345 120.916 114.554 0.029 0.000 2.851 26 T HA 0.442 4.792 4.350 -0.000 0.000 0.298 26 T C -0.242 174.417 174.700 -0.068 0.000 0.977 26 T CA 0.076 62.165 62.100 -0.018 0.000 1.126 26 T CB 0.015 68.876 68.868 -0.011 0.000 0.916 26 T HN 0.528 nan 8.240 nan 0.000 0.529 27 I N 3.010 123.498 120.570 -0.138 0.000 2.498 27 I HA 0.442 4.611 4.170 -0.000 0.000 0.290 27 I C -0.646 175.330 176.117 -0.236 0.000 1.032 27 I CA -1.108 60.023 61.300 -0.282 0.000 1.073 27 I CB 2.152 39.910 38.000 -0.402 0.000 1.251 27 I HN 0.262 nan 8.210 nan 0.000 0.426 28 V N 6.274 126.041 119.914 -0.245 0.000 2.459 28 V HA 0.423 4.543 4.120 -0.000 0.000 0.295 28 V C -0.462 175.466 176.094 -0.277 0.000 1.029 28 V CA -0.710 61.437 62.300 -0.256 0.000 0.874 28 V CB 2.004 33.680 31.823 -0.244 0.000 0.985 28 V HN 0.427 nan 8.190 nan 0.000 0.438 29 L N 5.157 126.206 121.223 -0.290 0.000 2.307 29 L HA 0.725 5.065 4.340 -0.000 0.000 0.284 29 L C -0.585 176.148 176.870 -0.229 0.000 1.023 29 L CA 0.342 55.106 54.840 -0.127 0.000 0.810 29 L CB 1.025 43.074 42.059 -0.017 0.000 1.231 29 L HN 0.749 nan 8.230 nan 0.000 0.423 30 H N 3.271 122.332 119.070 -0.016 0.000 2.834 30 H HA 0.746 5.302 4.556 -0.000 0.000 0.369 30 H C -0.913 174.451 175.328 0.059 0.000 1.174 30 H CA -0.898 55.164 56.048 0.023 0.000 1.165 30 H CB 1.503 31.251 29.762 -0.023 0.000 1.820 30 H HN 0.528 nan 8.280 nan 0.000 0.558 31 R N 1.518 122.131 120.500 0.188 0.000 2.621 31 R HA 0.333 4.672 4.340 -0.000 0.000 0.284 31 R C -1.381 174.885 176.300 -0.056 0.000 0.998 31 R CA -1.170 54.846 56.100 -0.140 0.000 0.895 31 R CB 1.721 31.718 30.300 -0.506 0.000 1.195 31 R HN 0.543 nan 8.270 nan 0.000 0.450 32 L N 3.565 124.592 121.223 -0.327 0.000 2.499 32 L HA 0.089 4.428 4.340 -0.000 0.000 0.273 32 L C -0.159 176.451 176.870 -0.432 0.000 1.195 32 L CA 0.597 54.990 54.840 -0.745 0.000 0.882 32 L CB 0.491 41.982 42.059 -0.946 0.000 1.133 32 L HN 0.533 nan 8.230 nan 0.000 0.483 33 D N 7.214 127.388 120.400 -0.376 0.000 2.371 33 D HA 0.093 4.733 4.640 -0.000 0.000 0.256 33 D C -1.748 174.407 176.300 -0.243 0.000 1.193 33 D CA -1.498 52.355 54.000 -0.245 0.000 0.881 33 D CB 1.488 42.175 40.800 -0.188 0.000 1.143 33 D HN 0.423 nan 8.370 nan 0.000 0.473 34 P HA -0.061 nan 4.420 nan 0.000 0.233 34 P C 1.328 178.549 177.300 -0.132 0.000 1.167 34 P CA 0.194 63.194 63.100 -0.166 0.000 0.770 34 P CB 0.635 32.255 31.700 -0.134 0.000 0.837 35 V N 0.776 120.618 119.914 -0.121 0.000 2.374 35 V HA -0.083 4.037 4.120 -0.000 0.000 0.241 35 V C 2.539 178.573 176.094 -0.100 0.000 1.034 35 V CA 2.396 64.639 62.300 -0.095 0.000 1.037 35 V CB -1.023 30.754 31.823 -0.076 0.000 0.682 35 V HN 0.274 nan 8.190 nan 0.000 0.463 36 S N -1.872 113.760 115.700 -0.115 0.000 2.511 36 S HA 0.064 4.534 4.470 -0.000 0.000 0.214 36 S C 0.996 175.510 174.600 -0.143 0.000 0.997 36 S CA 0.603 58.738 58.200 -0.108 0.000 0.908 36 S CB 0.656 63.802 63.200 -0.089 0.000 0.803 36 S HN 0.453 nan 8.310 nan 0.000 0.504 37 S N 0.286 115.862 115.700 -0.206 0.000 3.382 37 S HA -0.127 4.343 4.470 -0.000 0.000 0.293 37 S C 0.443 174.832 174.600 -0.352 0.000 1.262 37 S CA 0.531 58.555 58.200 -0.293 0.000 0.969 37 S CB -2.232 60.838 63.200 -0.216 0.000 1.136 37 S HN 1.272 nan 8.310 nan 0.000 0.635 38 A N -0.403 122.253 122.820 -0.273 0.000 2.257 38 A HA 0.656 4.976 4.320 -0.000 0.000 0.289 38 A C -0.135 177.262 177.584 -0.311 0.000 1.095 38 A CA -0.380 51.527 52.037 -0.217 0.000 0.836 38 A CB 0.470 19.421 19.000 -0.082 0.000 1.111 38 A HN 0.455 nan 8.150 nan 0.000 0.497 39 W N 0.801 122.066 121.300 -0.058 0.000 2.417 39 W HA 0.418 5.078 4.660 -0.000 0.000 0.317 39 W C -0.178 176.336 176.519 -0.008 0.000 1.121 39 W CA -0.300 57.014 57.345 -0.052 0.000 1.208 39 W CB 1.105 30.513 29.460 -0.087 0.000 1.253 39 W HN 0.545 nan 8.180 nan 0.000 0.533 40 N N 3.312 122.151 118.700 0.232 0.000 2.399 40 N HA 0.427 5.167 4.740 -0.000 0.000 0.295 40 N C -0.787 174.811 175.510 0.147 0.000 1.048 40 N CA -0.648 52.480 53.050 0.131 0.000 0.886 40 N CB 1.672 40.176 38.487 0.029 0.000 1.185 40 N HN 0.255 nan 8.380 nan 0.000 0.487 41 I N 2.535 123.141 120.570 0.060 0.000 2.416 41 I HA -0.002 4.168 4.170 -0.000 0.000 0.288 41 I C 1.014 177.085 176.117 -0.076 0.000 1.051 41 I CA -0.321 60.923 61.300 -0.094 0.000 1.375 41 I CB 0.799 38.726 38.000 -0.122 0.000 1.407 41 I HN 0.309 nan 8.210 nan 0.000 0.516 42 L N 4.210 125.373 121.223 -0.100 0.000 2.262 42 L HA 0.262 4.602 4.340 -0.000 0.000 0.197 42 L C 0.897 177.733 176.870 -0.057 0.000 1.073 42 L CA 1.263 56.081 54.840 -0.038 0.000 0.800 42 L CB -0.260 41.814 42.059 0.025 0.000 0.987 42 L HN 0.733 nan 8.230 nan 0.000 0.470 43 T N -2.103 112.390 114.554 -0.102 0.000 2.733 43 T HA 0.483 4.832 4.350 -0.000 0.000 0.312 43 T C -1.235 173.385 174.700 -0.133 0.000 1.590 43 T CA -0.065 61.979 62.100 -0.092 0.000 1.005 43 T CB 1.137 69.974 68.868 -0.053 0.000 1.528 43 T HN 0.189 nan 8.240 nan 0.000 0.496 44 T N -0.517 113.973 114.554 -0.107 0.000 2.907 44 T HA 0.889 5.238 4.350 -0.000 0.000 0.292 44 T C 0.021 174.671 174.700 -0.083 0.000 1.043 44 T CA -0.293 61.740 62.100 -0.113 0.000 1.003 44 T CB 1.706 70.513 68.868 -0.102 0.000 1.084 44 T HN 1.081 nan 8.240 nan 0.000 0.483 45 G N 0.492 109.240 108.800 -0.087 0.000 2.690 45 G HA2 0.684 4.644 3.960 -0.000 0.000 0.291 45 G HA3 0.684 4.644 3.960 -0.000 0.000 0.291 45 G C -1.670 173.198 174.900 -0.053 0.000 1.403 45 G CA -1.024 44.038 45.100 -0.063 0.000 0.864 45 G HN 0.912 nan 8.290 nan 0.000 0.480 46 I N 1.562 122.113 120.570 -0.031 0.000 2.447 46 I HA 0.274 4.444 4.170 -0.000 0.000 0.287 46 I C 0.700 176.816 176.117 -0.001 0.000 1.023 46 I CA -0.810 60.482 61.300 -0.014 0.000 1.083 46 I CB 2.295 40.293 38.000 -0.005 0.000 1.245 46 I HN 0.654 nan 8.210 nan 0.000 0.434 47 T N 1.904 116.463 114.554 0.008 0.000 2.932 47 T HA 0.133 4.483 4.350 -0.000 0.000 0.312 47 T C 0.230 174.947 174.700 0.029 0.000 1.071 47 T CA -0.691 61.423 62.100 0.023 0.000 1.128 47 T CB 0.502 69.391 68.868 0.034 0.000 0.984 47 T HN 0.661 nan 8.240 nan 0.000 0.549 48 N N 1.360 120.079 118.700 0.031 0.000 2.381 48 N HA 0.180 4.919 4.740 -0.000 0.000 0.289 48 N C 0.471 176.006 175.510 0.040 0.000 1.288 48 N CA -0.688 52.379 53.050 0.028 0.000 0.960 48 N CB -0.175 38.323 38.487 0.019 0.000 1.116 48 N HN 0.507 nan 8.380 nan 0.000 0.557 49 D N -1.556 118.864 120.400 0.034 0.000 2.221 49 D HA -0.135 4.505 4.640 -0.000 0.000 0.204 49 D C 0.272 176.604 176.300 0.054 0.000 0.982 49 D CA 1.245 55.268 54.000 0.039 0.000 0.857 49 D CB -0.242 40.575 40.800 0.027 0.000 0.934 49 D HN 0.645 nan 8.370 nan 0.000 0.475 50 D N -1.276 119.160 120.400 0.059 0.000 2.340 50 D HA 0.152 4.792 4.640 -0.000 0.000 0.217 50 D C 1.215 177.618 176.300 0.172 0.000 1.081 50 D CA 0.516 54.571 54.000 0.091 0.000 0.842 50 D CB 0.010 40.835 40.800 0.042 0.000 0.934 50 D HN 0.153 nan 8.370 nan 0.000 0.511 51 G N 0.963 109.844 108.800 0.136 0.000 2.148 51 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.254 51 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.254 51 G C 0.405 175.438 174.900 0.222 0.000 0.981 51 G CA 0.180 45.379 45.100 0.164 0.000 0.670 51 G HN 0.380 nan 8.290 nan 0.000 0.528 52 R N -1.299 119.282 120.500 0.134 0.000 2.674 52 R HA 0.690 5.030 4.340 -0.000 0.000 0.266 52 R C -0.543 175.787 176.300 0.049 0.000 1.016 52 R CA -0.218 55.933 56.100 0.085 0.000 1.062 52 R CB 1.760 32.059 30.300 -0.002 0.000 1.142 52 R HN 0.333 nan 8.270 nan 0.000 0.517 53 C N 3.005 122.327 119.300 0.036 0.000 3.164 53 C HA 0.379 4.839 4.460 -0.000 0.000 0.250 53 C C -2.464 172.525 174.990 -0.000 0.000 1.151 53 C CA -1.971 57.052 59.018 0.008 0.000 1.449 53 C CB -0.196 27.539 27.740 -0.009 0.000 1.825 53 C HN 0.585 nan 8.230 nan 0.000 0.478 54 P HA 0.360 nan 4.420 nan 0.000 0.269 54 P C 0.730 178.022 177.300 -0.014 0.000 1.215 54 P CA 1.282 64.379 63.100 -0.005 0.000 0.780 54 P CB 0.475 32.170 31.700 -0.008 0.000 0.898 55 G N 1.140 109.931 108.800 -0.016 0.000 2.225 55 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.264 55 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.264 55 G C 0.636 175.519 174.900 -0.029 0.000 1.060 55 G CA 0.135 45.223 45.100 -0.020 0.000 0.833 55 G HN 0.493 nan 8.290 nan 0.000 0.498 56 L N -1.284 119.914 121.223 -0.042 0.000 2.141 56 L HA 0.371 4.711 4.340 -0.000 0.000 0.209 56 L C 1.501 178.352 176.870 -0.033 0.000 1.094 56 L CA 1.354 56.167 54.840 -0.046 0.000 0.763 56 L CB 0.069 42.090 42.059 -0.063 0.000 0.908 56 L HN 0.565 nan 8.230 nan 0.000 0.437 57 I N -1.755 118.785 120.570 -0.050 0.000 2.882 57 I HA 0.135 4.304 4.170 -0.000 0.000 0.298 57 I C -0.384 175.718 176.117 -0.024 0.000 1.462 57 I CA -0.617 60.674 61.300 -0.015 0.000 1.000 57 I CB 2.359 40.363 38.000 0.007 0.000 1.340 57 I HN -0.106 nan 8.210 nan 0.000 0.462 58 T N 1.559 116.131 114.554 0.030 0.000 2.918 58 T HA 0.319 4.669 4.350 -0.000 0.000 0.283 58 T C 0.783 175.530 174.700 0.077 0.000 1.001 58 T CA -0.513 61.609 62.100 0.036 0.000 1.041 58 T CB 1.788 70.683 68.868 0.045 0.000 1.028 58 T HN 0.676 nan 8.240 nan 0.000 0.511 59 K N 0.487 120.932 120.400 0.075 0.000 2.103 59 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 59 K C 2.176 178.869 176.600 0.154 0.000 1.048 59 K CA 1.831 58.196 56.287 0.130 0.000 0.930 59 K CB -0.351 32.209 32.500 0.100 0.000 0.716 59 K HN 0.840 nan 8.250 nan 0.000 0.444 60 E N -0.302 119.962 120.200 0.108 0.000 2.077 60 E HA -0.202 4.147 4.350 -0.000 0.000 0.193 60 E C 1.379 178.046 176.600 0.112 0.000 0.989 60 E CA 1.346 57.802 56.400 0.093 0.000 0.800 60 E CB -0.129 29.609 29.700 0.063 0.000 0.746 60 E HN 0.277 nan 8.360 nan 0.000 0.452 61 N N -0.505 118.275 118.700 0.134 0.000 2.412 61 N HA -0.089 4.651 4.740 -0.000 0.000 0.184 61 N C -0.479 175.183 175.510 0.253 0.000 1.101 61 N CA 0.008 53.150 53.050 0.152 0.000 0.881 61 N CB -0.016 38.548 38.487 0.129 0.000 0.969 61 N HN 0.041 nan 8.380 nan 0.000 0.459 62 F N 2.944 122.944 119.950 0.082 0.000 2.605 62 F HA 0.283 4.810 4.527 -0.000 0.000 0.352 62 F C 0.264 176.129 175.800 0.108 0.000 1.236 62 F CA -1.396 56.659 58.000 0.092 0.000 1.267 62 F CB -0.745 38.266 39.000 0.018 0.000 1.632 62 F HN -0.027 nan 8.300 nan 0.000 0.639 63 I N 0.998 121.570 120.570 0.003 0.000 2.797 63 I HA 0.738 4.907 4.170 -0.000 0.000 0.310 63 I C 0.414 176.439 176.117 -0.154 0.000 0.990 63 I CA -1.166 60.088 61.300 -0.076 0.000 1.228 63 I CB 0.949 38.941 38.000 -0.013 0.000 1.406 63 I HN 0.345 nan 8.210 nan 0.000 0.534 64 A N 2.902 125.641 122.820 -0.136 0.000 2.531 64 A HA 0.590 4.910 4.320 -0.000 0.000 0.236 64 A C 0.536 178.082 177.584 -0.062 0.000 1.062 64 A CA 0.765 52.736 52.037 -0.110 0.000 0.760 64 A CB -0.753 18.205 19.000 -0.071 0.000 0.995 64 A HN 1.480 nan 8.150 nan 0.000 0.501 65 G N -0.819 107.964 108.800 -0.028 0.000 2.333 65 G HA2 0.462 4.422 3.960 -0.000 0.000 0.288 65 G HA3 0.462 4.422 3.960 -0.000 0.000 0.288 65 G C -1.460 173.405 174.900 -0.059 0.000 1.286 65 G CA -0.074 44.963 45.100 -0.105 0.000 0.865 65 G HN 1.266 nan 8.290 nan 0.000 0.506 66 V N 0.749 120.558 119.914 -0.176 0.000 2.417 66 V HA 0.665 4.784 4.120 -0.000 0.000 0.291 66 V C -0.884 175.117 176.094 -0.155 0.000 1.024 66 V CA -0.449 61.795 62.300 -0.092 0.000 0.861 66 V CB 0.892 32.660 31.823 -0.090 0.000 0.985 66 V HN 0.608 nan 8.190 nan 0.000 0.436 67 Y N 2.875 122.976 120.300 -0.332 0.000 2.549 67 Y HA 0.667 5.216 4.550 -0.000 0.000 0.339 67 Y C 0.148 175.728 175.900 -0.534 0.000 1.053 67 Y CA -0.843 57.011 58.100 -0.410 0.000 1.105 67 Y CB 2.153 40.191 38.460 -0.703 0.000 1.258 67 Y HN 0.470 nan 8.280 nan 0.000 0.478 68 K N 2.507 122.819 120.400 -0.147 0.000 2.507 68 K HA 0.547 4.866 4.320 -0.000 0.000 0.251 68 K C -1.792 174.816 176.600 0.012 0.000 0.943 68 K CA -0.488 55.654 56.287 -0.241 0.000 0.794 68 K CB 1.066 33.076 32.500 -0.816 0.000 1.188 68 K HN 0.709 nan 8.250 nan 0.000 0.428 69 M N 3.960 123.632 119.600 0.120 0.000 2.149 69 M HA 0.374 4.853 4.480 -0.000 0.000 0.342 69 M C -0.407 175.827 176.300 -0.110 0.000 1.068 69 M CA -0.627 54.666 55.300 -0.012 0.000 0.991 69 M CB 1.760 34.342 32.600 -0.030 0.000 1.596 69 M HN 0.399 nan 8.290 nan 0.000 0.439 70 R N 3.615 124.007 120.500 -0.180 0.000 2.265 70 R HA 0.495 4.835 4.340 -0.000 0.000 0.328 70 R C -1.765 174.405 176.300 -0.218 0.000 0.969 70 R CA -0.301 55.749 56.100 -0.084 0.000 0.832 70 R CB 0.715 30.992 30.300 -0.039 0.000 1.139 70 R HN 0.529 nan 8.270 nan 0.000 0.457 71 F N 2.897 122.834 119.950 -0.021 0.000 2.405 71 F HA 0.225 4.751 4.527 -0.000 0.000 0.355 71 F C 0.716 176.519 175.800 0.004 0.000 1.121 71 F CA -0.661 57.311 58.000 -0.047 0.000 1.112 71 F CB 1.481 40.409 39.000 -0.120 0.000 1.126 71 F HN 0.318 nan 8.300 nan 0.000 0.481 72 E N 2.554 122.845 120.200 0.151 0.000 1.972 72 E HA 0.015 4.364 4.350 -0.000 0.000 0.292 72 E C 1.277 177.993 176.600 0.192 0.000 1.193 72 E CA 0.094 56.588 56.400 0.156 0.000 1.228 72 E CB 0.133 29.889 29.700 0.093 0.000 1.167 72 E HN 0.760 nan 8.360 nan 0.000 0.479 73 T N -2.140 112.543 114.554 0.215 0.000 2.857 73 T HA -0.091 4.258 4.350 -0.000 0.000 0.266 73 T C 1.918 176.845 174.700 0.378 0.000 1.048 73 T CA 0.920 63.172 62.100 0.253 0.000 1.139 73 T CB -0.055 68.936 68.868 0.205 0.000 0.874 73 T HN 0.334 nan 8.240 nan 0.000 0.455 74 G N 1.707 110.681 108.800 0.289 0.000 2.418 74 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.217 74 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.217 74 G C 1.711 176.751 174.900 0.234 0.000 1.158 74 G CA 0.652 45.904 45.100 0.253 0.000 0.771 74 G HN 0.524 nan 8.290 nan 0.000 0.545 75 K N -0.753 119.763 120.400 0.193 0.000 2.057 75 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 75 K C 2.172 178.853 176.600 0.136 0.000 1.050 75 K CA 1.162 57.532 56.287 0.139 0.000 0.935 75 K CB -0.379 32.186 32.500 0.108 0.000 0.715 75 K HN 0.390 nan 8.250 nan 0.000 0.439 76 Y N 0.098 120.412 120.300 0.023 0.000 2.081 76 Y HA -0.304 4.246 4.550 -0.000 0.000 0.280 76 Y C 1.750 177.576 175.900 -0.124 0.000 1.163 76 Y CA 1.721 59.766 58.100 -0.092 0.000 1.135 76 Y CB -0.459 37.895 38.460 -0.178 0.000 0.970 76 Y HN 0.118 nan 8.280 nan 0.000 0.498 77 W N 0.558 121.875 121.300 0.029 0.000 2.402 77 W HA -0.114 4.545 4.660 -0.001 0.000 0.286 77 W C 2.298 178.757 176.519 -0.099 0.000 1.221 77 W CA 1.343 58.637 57.345 -0.084 0.000 1.257 77 W CB -0.441 29.046 29.460 0.045 0.000 1.120 77 W HN 0.182 nan 8.180 nan 0.000 0.551 78 D N -0.017 120.484 120.400 0.168 0.000 2.144 78 D HA -0.171 4.469 4.640 -0.000 0.000 0.199 78 D C 2.123 178.434 176.300 0.019 0.000 0.984 78 D CA 1.728 55.784 54.000 0.092 0.000 0.834 78 D CB -0.264 40.585 40.800 0.081 0.000 0.955 78 D HN 0.001 nan 8.370 nan 0.000 0.465 79 A N -0.415 122.375 122.820 -0.050 0.000 2.209 79 A HA 0.074 4.394 4.320 -0.000 0.000 0.212 79 A C 1.826 179.328 177.584 -0.137 0.000 1.158 79 A CA 0.434 52.415 52.037 -0.093 0.000 0.742 79 A CB -0.354 18.576 19.000 -0.117 0.000 0.790 79 A HN 0.381 nan 8.150 nan 0.000 0.472 80 L N -1.531 119.597 121.223 -0.157 0.000 2.667 80 L HA 0.274 4.614 4.340 -0.000 0.000 0.232 80 L C 1.436 178.325 176.870 0.031 0.000 1.138 80 L CA 0.429 55.200 54.840 -0.115 0.000 0.921 80 L CB -0.063 41.855 42.059 -0.236 0.000 1.180 80 L HN 0.495 nan 8.230 nan 0.000 0.487 81 G N 0.645 109.471 108.800 0.043 0.000 2.143 81 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.248 81 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.248 81 G C -0.016 174.939 174.900 0.091 0.000 0.991 81 G CA 0.083 45.219 45.100 0.059 0.000 0.689 81 G HN 0.481 nan 8.290 nan 0.000 0.522 82 E N -0.948 119.341 120.200 0.148 0.000 2.393 82 E HA 0.565 4.915 4.350 -0.000 0.000 0.273 82 E C -0.433 176.214 176.600 0.079 0.000 0.918 82 E CA -0.581 55.887 56.400 0.113 0.000 0.773 82 E CB 1.788 31.564 29.700 0.125 0.000 1.275 82 E HN 0.086 nan 8.360 nan 0.000 0.451 83 T N -0.279 114.250 114.554 -0.041 0.000 2.899 83 T HA 0.295 4.645 4.350 -0.000 0.000 0.284 83 T C -0.798 173.728 174.700 -0.290 0.000 1.004 83 T CA -0.285 61.766 62.100 -0.082 0.000 1.043 83 T CB 0.647 69.477 68.868 -0.063 0.000 1.013 83 T HN 0.491 nan 8.240 nan 0.000 0.518 84 C N 4.803 123.967 119.300 -0.226 0.000 2.455 84 C HA 0.558 5.018 4.460 -0.000 0.000 0.320 84 C C 1.397 176.202 174.990 -0.308 0.000 1.226 84 C CA -1.008 57.788 59.018 -0.370 0.000 1.569 84 C CB -0.182 27.543 27.740 -0.026 0.000 2.200 84 C HN 1.036 nan 8.230 nan 0.000 0.491 85 F N 3.307 122.813 119.950 -0.740 0.000 2.216 85 F HA 0.128 4.655 4.527 -0.000 0.000 0.300 85 F C 0.194 175.629 175.800 -0.609 0.000 1.085 85 F CA 1.195 58.778 58.000 -0.695 0.000 1.326 85 F CB -0.184 38.278 39.000 -0.897 0.000 1.027 85 F HN 0.681 nan 8.300 nan 0.000 0.497 86 Y N 1.460 121.693 120.300 -0.112 0.000 2.342 86 Y HA 0.318 4.868 4.550 -0.000 0.000 0.338 86 Y C -1.392 174.426 175.900 -0.137 0.000 0.965 86 Y CA -3.116 54.869 58.100 -0.192 0.000 1.159 86 Y CB 0.208 38.623 38.460 -0.075 0.000 1.157 86 Y HN -0.144 nan 8.280 nan 0.000 0.486 87 P HA -0.129 nan 4.420 nan 0.000 0.221 87 P C -0.759 176.640 177.300 0.165 0.000 1.150 87 P CA 1.533 64.650 63.100 0.028 0.000 0.800 87 P CB 0.281 31.988 31.700 0.012 0.000 0.787 88 Y N -4.336 116.005 120.300 0.068 0.000 2.689 88 Y HA 0.649 5.199 4.550 -0.000 0.000 0.333 88 Y C -1.575 174.316 175.900 -0.014 0.000 1.208 88 Y CA -1.699 56.426 58.100 0.042 0.000 1.055 88 Y CB 0.627 39.101 38.460 0.024 0.000 1.304 88 Y HN -0.398 nan 8.280 nan 0.000 0.455 89 V N 1.612 121.603 119.914 0.128 0.000 2.531 89 V HA 0.418 4.538 4.120 -0.000 0.000 0.301 89 V C -0.940 175.260 176.094 0.177 0.000 1.034 89 V CA -0.805 61.435 62.300 -0.100 0.000 0.865 89 V CB 1.673 33.145 31.823 -0.585 0.000 0.995 89 V HN 0.808 nan 8.190 nan 0.000 0.424 90 E N 4.854 125.140 120.200 0.143 0.000 2.165 90 E HA 0.576 4.926 4.350 -0.000 0.000 0.266 90 E C -1.182 175.504 176.600 0.143 0.000 0.889 90 E CA -0.483 55.996 56.400 0.132 0.000 0.756 90 E CB 2.439 32.156 29.700 0.029 0.000 1.131 90 E HN 0.546 nan 8.360 nan 0.000 0.411 91 I N 3.355 124.065 120.570 0.232 0.000 2.339 91 I HA 0.280 4.450 4.170 -0.000 0.000 0.290 91 I C -0.530 175.771 176.117 0.307 0.000 0.994 91 I CA -0.944 60.527 61.300 0.286 0.000 1.191 91 I CB 1.462 39.683 38.000 0.368 0.000 1.343 91 I HN 0.164 nan 8.210 nan 0.000 0.458 92 V N 7.523 127.580 119.914 0.238 0.000 2.459 92 V HA 0.556 4.675 4.120 -0.000 0.000 0.295 92 V C -0.486 175.771 176.094 0.272 0.000 1.029 92 V CA -0.513 61.870 62.300 0.138 0.000 0.874 92 V CB 1.272 33.161 31.823 0.110 0.000 0.985 92 V HN 0.594 nan 8.190 nan 0.000 0.438 93 F N 0.984 121.035 119.950 0.168 0.000 2.631 93 F HA 0.750 5.277 4.527 -0.000 0.000 0.308 93 F C -0.385 175.500 175.800 0.142 0.000 1.097 93 F CA -0.931 57.150 58.000 0.136 0.000 0.952 93 F CB 1.464 40.528 39.000 0.106 0.000 1.307 93 F HN 0.222 nan 8.300 nan 0.000 0.450 94 T N 4.023 118.736 114.554 0.264 0.000 2.749 94 T HA 0.539 4.889 4.350 -0.000 0.000 0.287 94 T C -0.433 174.350 174.700 0.138 0.000 0.970 94 T CA -0.325 61.863 62.100 0.147 0.000 0.980 94 T CB 0.785 69.724 68.868 0.118 0.000 0.924 94 T HN 0.375 nan 8.240 nan 0.000 0.456 95 I N 4.496 125.083 120.570 0.029 0.000 2.312 95 I HA 0.270 4.439 4.170 -0.000 0.000 0.290 95 I C 1.568 177.643 176.117 -0.071 0.000 1.008 95 I CA -0.345 60.849 61.300 -0.176 0.000 1.226 95 I CB 0.865 38.580 38.000 -0.477 0.000 1.371 95 I HN 0.834 nan 8.210 nan 0.000 0.468 96 T N 2.036 116.606 114.554 0.026 0.000 3.098 96 T HA 0.128 4.477 4.350 -0.000 0.000 0.246 96 T C 0.743 175.476 174.700 0.055 0.000 0.983 96 T CA -0.017 62.106 62.100 0.039 0.000 1.094 96 T CB 0.107 69.016 68.868 0.068 0.000 1.035 96 T HN 0.329 nan 8.240 nan 0.000 0.456 97 N N 1.991 120.777 118.700 0.143 0.000 2.462 97 N HA 0.234 4.974 4.740 -0.000 0.000 0.242 97 N C 0.478 176.116 175.510 0.213 0.000 1.010 97 N CA 0.038 53.175 53.050 0.146 0.000 0.939 97 N CB 1.307 39.878 38.487 0.139 0.000 1.127 97 N HN 0.282 nan 8.380 nan 0.000 0.509 98 T N 0.937 115.559 114.554 0.112 0.000 3.194 98 T HA -0.017 4.333 4.350 -0.000 0.000 0.251 98 T C 1.260 176.125 174.700 0.274 0.000 1.132 98 T CA 1.116 63.300 62.100 0.140 0.000 1.028 98 T CB -0.066 68.788 68.868 -0.022 0.000 0.976 98 T HN 0.552 nan 8.240 nan 0.000 0.535 99 S N -0.568 115.255 115.700 0.205 0.000 2.524 99 S HA 0.254 4.724 4.470 -0.000 0.000 0.216 99 S C 0.790 175.483 174.600 0.156 0.000 0.987 99 S CA -0.449 57.851 58.200 0.168 0.000 0.909 99 S CB -0.043 63.220 63.200 0.105 0.000 0.781 99 S HN 0.559 nan 8.310 nan 0.000 0.521 100 Q N 1.264 121.156 119.800 0.154 0.000 2.354 100 Q HA 0.208 4.548 4.340 -0.000 0.000 0.244 100 Q C -0.217 175.801 176.000 0.030 0.000 0.969 100 Q CA -0.248 55.553 55.803 -0.003 0.000 0.885 100 Q CB 0.486 29.077 28.738 -0.245 0.000 1.241 100 Q HN 0.470 nan 8.270 nan 0.000 0.461 101 H N 1.340 120.337 119.070 -0.122 0.000 2.511 101 H HA 0.191 4.747 4.556 -0.000 0.000 0.346 101 H C -1.389 173.819 175.328 -0.201 0.000 1.128 101 H CA -0.084 55.927 56.048 -0.062 0.000 1.342 101 H CB 0.479 30.209 29.762 -0.054 0.000 1.470 101 H HN 0.547 nan 8.280 nan 0.000 0.546 102 Y N 3.321 123.319 120.300 -0.503 0.000 2.326 102 Y HA 0.167 4.717 4.550 -0.000 0.000 0.329 102 Y C 0.111 175.853 175.900 -0.263 0.000 0.973 102 Y CA -0.682 57.279 58.100 -0.231 0.000 1.162 102 Y CB 1.042 39.411 38.460 -0.153 0.000 1.147 102 Y HN 0.590 nan 8.280 nan 0.000 0.456 103 H N 3.629 122.688 119.070 -0.018 0.000 2.504 103 H HA 0.566 5.122 4.556 -0.000 0.000 0.322 103 H C -1.430 173.795 175.328 -0.171 0.000 1.055 103 H CA -0.591 55.437 56.048 -0.032 0.000 1.231 103 H CB 1.391 31.190 29.762 0.061 0.000 1.417 103 H HN 0.520 nan 8.280 nan 0.000 0.472 104 V N 9.162 128.754 119.914 -0.537 0.000 2.266 104 V HA 0.194 4.314 4.120 -0.000 0.000 0.266 104 V C -2.184 173.640 176.094 -0.450 0.000 1.036 104 V CA -1.263 60.742 62.300 -0.491 0.000 0.828 104 V CB 0.796 32.323 31.823 -0.492 0.000 1.081 104 V HN 0.703 nan 8.190 nan 0.000 0.449 105 P HA 0.463 nan 4.420 nan 0.000 0.278 105 P C -1.055 176.015 177.300 -0.384 0.000 1.266 105 P CA -0.629 62.197 63.100 -0.457 0.000 0.807 105 P CB 2.280 33.701 31.700 -0.465 0.000 1.094 106 L N 0.873 121.873 121.223 -0.371 0.000 2.482 106 L HA 0.402 4.742 4.340 -0.000 0.000 0.269 106 L C -1.590 175.117 176.870 -0.271 0.000 0.967 106 L CA -0.601 53.964 54.840 -0.458 0.000 0.851 106 L CB 1.229 42.712 42.059 -0.960 0.000 1.242 106 L HN 0.035 nan 8.230 nan 0.000 0.404 107 L N 5.844 126.990 121.223 -0.129 0.000 2.272 107 L HA 0.651 4.991 4.340 -0.000 0.000 0.289 107 L C -0.709 176.168 176.870 0.012 0.000 1.032 107 L CA -0.139 54.673 54.840 -0.046 0.000 0.810 107 L CB 1.403 43.477 42.059 0.025 0.000 1.205 107 L HN 0.557 nan 8.230 nan 0.000 0.422 108 L N 3.140 124.386 121.223 0.039 0.000 2.408 108 L HA 0.858 5.198 4.340 -0.000 0.000 0.268 108 L C 0.003 177.059 176.870 0.309 0.000 0.986 108 L CA 0.151 55.083 54.840 0.153 0.000 0.820 108 L CB 2.098 44.204 42.059 0.079 0.000 1.303 108 L HN 0.727 nan 8.230 nan 0.000 0.411 109 S N 3.553 119.466 115.700 0.355 0.000 2.841 109 S HA 0.605 5.075 4.470 -0.000 0.000 0.318 109 S C 0.780 175.467 174.600 0.145 0.000 1.127 109 S CA -0.788 57.631 58.200 0.365 0.000 0.883 109 S CB 1.370 64.706 63.200 0.225 0.000 1.271 109 S HN 0.641 nan 8.310 nan 0.000 0.567 110 R N -0.832 119.437 120.500 -0.385 0.000 2.189 110 R HA 0.156 4.496 4.340 -0.000 0.000 0.218 110 R C -0.036 175.842 176.300 -0.704 0.000 1.074 110 R CA 1.207 56.743 56.100 -0.939 0.000 0.991 110 R CB -0.331 29.265 30.300 -1.172 0.000 0.883 110 R HN 0.631 nan 8.270 nan 0.000 0.457 111 F N -0.388 119.560 119.950 -0.003 0.000 2.815 111 F HA 0.199 4.726 4.527 -0.000 0.000 0.323 111 F C -0.077 175.862 175.800 0.231 0.000 1.151 111 F CA -0.496 57.521 58.000 0.029 0.000 1.191 111 F CB 0.959 39.861 39.000 -0.163 0.000 1.069 111 F HN -0.179 nan 8.300 nan 0.000 0.514 112 S N -0.283 115.718 115.700 0.502 0.000 2.567 112 S HA 0.761 5.231 4.470 -0.000 0.000 0.270 112 S C -1.411 173.373 174.600 0.307 0.000 1.152 112 S CA -0.731 57.690 58.200 0.369 0.000 0.835 112 S CB 2.198 65.515 63.200 0.196 0.000 1.115 112 S HN 0.274 nan 8.310 nan 0.000 0.459 113 Y N -1.182 119.097 120.300 -0.034 0.000 2.624 113 Y HA 0.863 5.412 4.550 -0.000 0.000 0.334 113 Y C -0.917 174.922 175.900 -0.103 0.000 1.155 113 Y CA -0.390 57.639 58.100 -0.118 0.000 1.046 113 Y CB 0.993 39.290 38.460 -0.271 0.000 1.316 113 Y HN 1.408 nan 8.280 nan 0.000 0.457 114 S N 0.783 116.543 115.700 0.099 0.000 2.570 114 S HA 0.841 5.310 4.470 -0.000 0.000 0.270 114 S C -1.297 173.345 174.600 0.070 0.000 1.149 114 S CA -0.173 58.050 58.200 0.039 0.000 0.837 114 S CB 2.011 65.231 63.200 0.034 0.000 1.124 114 S HN 1.301 nan 8.310 nan 0.000 0.465 115 T N 0.542 115.141 114.554 0.075 0.000 2.816 115 T HA 0.784 5.134 4.350 -0.000 0.000 0.299 115 T C -2.185 172.598 174.700 0.139 0.000 1.230 115 T CA -0.558 61.553 62.100 0.018 0.000 1.007 115 T CB 1.263 70.096 68.868 -0.057 0.000 1.289 115 T HN 1.470 nan 8.240 nan 0.000 0.508 116 Y N -0.200 120.092 120.300 -0.014 0.000 2.656 116 Y HA 0.721 5.271 4.550 -0.000 0.000 0.334 116 Y C -0.854 175.049 175.900 0.005 0.000 1.179 116 Y CA -1.436 56.669 58.100 0.008 0.000 1.050 116 Y CB 0.925 39.397 38.460 0.020 0.000 1.308 116 Y HN 0.568 nan 8.280 nan 0.000 0.456 117 R N 1.926 122.519 120.500 0.155 0.000 2.267 117 R HA 0.600 4.939 4.340 -0.000 0.000 0.319 117 R C -0.371 176.053 176.300 0.206 0.000 1.067 117 R CA 0.409 56.561 56.100 0.086 0.000 0.936 117 R CB 0.464 30.832 30.300 0.114 0.000 1.006 117 R HN 1.113 nan 8.270 nan 0.000 0.452 118 G N 0.983 109.860 108.800 0.129 0.000 2.932 118 G HA2 0.454 4.414 3.960 -0.000 0.000 0.283 118 G HA3 0.454 4.414 3.960 -0.000 0.000 0.283 118 G C -1.144 173.848 174.900 0.153 0.000 1.336 118 G CA -0.364 44.876 45.100 0.234 0.000 1.056 118 G HN 0.593 nan 8.290 nan 0.000 0.522 119 S N 0.000 115.784 115.700 0.140 0.000 2.498 119 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 119 S CA 0.000 58.275 58.200 0.125 0.000 1.107 119 S CB 0.000 63.204 63.200 0.007 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517