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 2e2j_1_K DATA FIRST_RESID 1 DATA SEQUENCE MNAPDRFELF LLGEGESKLK IDPDTKAPNA VVITFEKEDH TLGNLIRAEL DATA SEQUENCE LNDRKVLFAA YKVEHPFFAR FKLRIQTTEG YDPKDALKNA CNSIINKLGA DATA SEQUENCE LKTNFETEWN LQTL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.277 176.300 -0.039 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 N N 1.299 119.969 118.700 -0.050 0.000 2.236 2 N HA 0.284 5.024 4.740 -0.000 0.000 0.196 2 N C 0.311 175.759 175.510 -0.103 0.000 1.114 2 N CA 0.243 53.255 53.050 -0.062 0.000 0.859 2 N CB 1.086 39.543 38.487 -0.050 0.000 0.982 2 N HN 0.322 nan 8.380 nan 0.000 0.493 3 A N 2.561 125.316 122.820 -0.108 0.000 2.445 3 A HA 0.298 4.617 4.320 -0.000 0.000 0.242 3 A C -2.095 175.398 177.584 -0.153 0.000 1.075 3 A CA -0.594 51.354 52.037 -0.148 0.000 0.777 3 A CB -0.061 18.867 19.000 -0.120 0.000 1.013 3 A HN 0.049 nan 8.150 nan 0.000 0.493 4 P HA 0.368 nan 4.420 nan 0.000 0.301 4 P C -1.372 175.766 177.300 -0.271 0.000 1.385 4 P CA -0.520 62.451 63.100 -0.215 0.000 0.902 4 P CB 0.700 32.265 31.700 -0.224 0.000 0.965 5 D N 2.817 123.030 120.400 -0.311 0.000 3.277 5 D HA -0.166 4.474 4.640 -0.000 0.000 0.203 5 D C 1.601 177.602 176.300 -0.499 0.000 1.057 5 D CA 0.402 54.154 54.000 -0.412 0.000 0.751 5 D CB 0.547 40.962 40.800 -0.642 0.000 1.155 5 D HN 0.178 nan 8.370 nan 0.000 0.536 6 R N 2.557 122.921 120.500 -0.226 0.000 2.117 6 R HA -0.190 4.150 4.340 -0.000 0.000 0.243 6 R C 2.015 178.282 176.300 -0.055 0.000 1.143 6 R CA 1.196 57.243 56.100 -0.088 0.000 0.968 6 R CB -0.781 29.548 30.300 0.048 0.000 0.863 6 R HN 0.732 nan 8.270 nan 0.000 0.444 7 F N 1.460 121.421 119.950 0.020 0.000 2.583 7 F HA 0.013 4.538 4.527 -0.003 0.000 0.297 7 F C 1.029 176.557 175.800 -0.453 0.000 1.131 7 F CA 0.433 58.312 58.000 -0.201 0.000 1.467 7 F CB -0.660 38.184 39.000 -0.259 0.000 1.097 7 F HN -0.061 nan 8.300 nan 0.000 0.586 8 E N 0.836 120.737 120.200 -0.499 0.000 2.512 8 E HA 0.071 4.421 4.350 -0.000 0.000 0.195 8 E C 1.656 178.214 176.600 -0.070 0.000 1.083 8 E CA -0.006 56.237 56.400 -0.261 0.000 0.873 8 E CB -0.194 29.313 29.700 -0.321 0.000 0.897 8 E HN 0.559 nan 8.360 nan 0.000 0.514 9 L N -0.097 121.154 121.223 0.046 0.000 2.599 9 L HA 0.086 4.426 4.340 -0.000 0.000 0.230 9 L C 1.051 178.149 176.870 0.379 0.000 1.141 9 L CA 0.551 55.531 54.840 0.234 0.000 0.877 9 L CB -0.111 42.126 42.059 0.296 0.000 1.009 9 L HN 0.305 nan 8.230 nan 0.000 0.447 10 F N -3.964 116.048 119.950 0.104 0.000 3.142 10 F HA 0.371 4.899 4.527 0.001 0.000 0.376 10 F C -0.419 175.443 175.800 0.104 0.000 1.161 10 F CA -0.813 57.245 58.000 0.097 0.000 0.988 10 F CB 0.051 39.100 39.000 0.083 0.000 1.457 10 F HN -0.268 nan 8.300 nan 0.000 0.516 11 L N 2.745 123.800 121.223 -0.279 0.000 2.317 11 L HA 0.630 4.969 4.340 -0.000 0.000 0.281 11 L C -0.504 176.348 176.870 -0.029 0.000 1.024 11 L CA -0.794 53.952 54.840 -0.156 0.000 0.810 11 L CB 1.751 43.686 42.059 -0.207 0.000 1.240 11 L HN 0.079 nan 8.230 nan 0.000 0.427 12 L N 2.247 123.464 121.223 -0.010 0.000 2.334 12 L HA 0.633 4.972 4.340 -0.000 0.000 0.277 12 L C 1.034 177.907 176.870 0.004 0.000 1.075 12 L CA 0.153 54.995 54.840 0.003 0.000 0.804 12 L CB 0.927 42.986 42.059 0.000 0.000 1.174 12 L HN 0.686 nan 8.230 nan 0.000 0.438 13 G N 1.099 109.904 108.800 0.009 0.000 2.873 13 G HA2 0.243 4.202 3.960 -0.000 0.000 0.170 13 G HA3 0.243 4.202 3.960 -0.000 0.000 0.170 13 G C -0.444 174.456 174.900 -0.001 0.000 1.608 13 G CA -0.403 44.705 45.100 0.013 0.000 1.084 13 G HN 0.595 nan 8.290 nan 0.000 0.563 14 E N -0.548 119.650 120.200 -0.003 0.000 2.216 14 E HA 0.435 4.785 4.350 -0.000 0.000 0.279 14 E C 0.768 177.359 176.600 -0.015 0.000 0.997 14 E CA 0.181 56.575 56.400 -0.009 0.000 0.817 14 E CB 1.341 31.037 29.700 -0.008 0.000 1.096 14 E HN 0.769 nan 8.360 nan 0.000 0.393 15 G N 2.929 111.718 108.800 -0.018 0.000 2.205 15 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.269 15 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.269 15 G C -0.013 174.871 174.900 -0.027 0.000 0.977 15 G CA 0.463 45.550 45.100 -0.022 0.000 0.652 15 G HN 0.585 nan 8.290 nan 0.000 0.539 16 E N 1.406 121.590 120.200 -0.025 0.000 2.105 16 E HA 0.427 4.776 4.350 -0.000 0.000 0.285 16 E C 0.221 176.802 176.600 -0.033 0.000 1.055 16 E CA -0.124 56.258 56.400 -0.030 0.000 0.843 16 E CB 0.653 30.339 29.700 -0.023 0.000 1.067 16 E HN 0.346 nan 8.360 nan 0.000 0.398 17 S N 2.773 118.447 115.700 -0.044 0.000 2.617 17 S HA 0.111 4.581 4.470 -0.000 0.000 0.269 17 S C 1.062 175.623 174.600 -0.065 0.000 1.292 17 S CA -0.841 57.328 58.200 -0.052 0.000 1.010 17 S CB 1.593 64.756 63.200 -0.062 0.000 0.944 17 S HN 0.454 nan 8.310 nan 0.000 0.536 18 K N 0.141 120.498 120.400 -0.071 0.000 2.296 18 K HA 0.208 4.527 4.320 -0.000 0.000 0.200 18 K C -0.180 176.314 176.600 -0.175 0.000 1.048 18 K CA 0.700 56.936 56.287 -0.085 0.000 0.966 18 K CB -0.103 32.364 32.500 -0.056 0.000 0.754 18 K HN 0.538 nan 8.250 nan 0.000 0.466 19 L N 1.070 122.177 121.223 -0.192 0.000 2.408 19 L HA 0.374 4.713 4.340 -0.000 0.000 0.268 19 L C -0.604 176.153 176.870 -0.189 0.000 0.986 19 L CA -0.718 53.952 54.840 -0.282 0.000 0.820 19 L CB 2.374 44.225 42.059 -0.346 0.000 1.303 19 L HN -0.212 nan 8.230 nan 0.000 0.411 20 K N 3.020 123.307 120.400 -0.187 0.000 2.316 20 K HA 0.673 4.992 4.320 -0.000 0.000 0.251 20 K C -1.706 174.825 176.600 -0.114 0.000 0.934 20 K CA -0.644 55.571 56.287 -0.119 0.000 0.802 20 K CB 2.594 35.041 32.500 -0.088 0.000 1.171 20 K HN 0.539 nan 8.250 nan 0.000 0.426 21 I N 2.963 123.486 120.570 -0.077 0.000 2.466 21 I HA 0.343 4.513 4.170 -0.000 0.000 0.289 21 I C -1.590 174.510 176.117 -0.027 0.000 1.026 21 I CA -0.263 61.005 61.300 -0.053 0.000 1.078 21 I CB 1.519 39.487 38.000 -0.054 0.000 1.249 21 I HN 0.618 nan 8.210 nan 0.000 0.429 22 D N 8.366 128.760 120.400 -0.010 0.000 2.732 22 D HA 0.430 5.070 4.640 -0.000 0.000 0.229 22 D C -2.766 173.539 176.300 0.009 0.000 1.152 22 D CA -1.006 52.992 54.000 -0.002 0.000 0.854 22 D CB 2.708 43.506 40.800 -0.003 0.000 1.590 22 D HN 0.175 nan 8.370 nan 0.000 0.468 23 P HA 0.179 nan 4.420 nan 0.000 0.293 23 P C -0.465 176.841 177.300 0.010 0.000 1.300 23 P CA -0.417 62.689 63.100 0.010 0.000 0.792 23 P CB 1.153 32.856 31.700 0.006 0.000 0.925 24 D N 2.548 122.956 120.400 0.013 0.000 2.382 24 D HA 0.218 4.858 4.640 -0.000 0.000 0.245 24 D C -0.510 175.788 176.300 -0.003 0.000 1.120 24 D CA 0.493 54.497 54.000 0.007 0.000 0.890 24 D CB 0.719 41.524 40.800 0.009 0.000 1.201 24 D HN 0.315 nan 8.370 nan 0.000 0.433 25 T N 0.598 115.147 114.554 -0.009 0.000 2.937 25 T HA 0.531 4.881 4.350 -0.000 0.000 0.297 25 T C -0.375 174.312 174.700 -0.021 0.000 0.991 25 T CA -1.069 61.023 62.100 -0.013 0.000 0.990 25 T CB 1.598 70.460 68.868 -0.009 0.000 0.991 25 T HN 0.392 nan 8.240 nan 0.000 0.440 26 K N 2.305 122.688 120.400 -0.029 0.000 2.616 26 K HA 0.559 4.879 4.320 -0.000 0.000 0.255 26 K C -0.869 175.706 176.600 -0.041 0.000 0.995 26 K CA -0.234 56.036 56.287 -0.028 0.000 0.860 26 K CB 1.199 33.688 32.500 -0.019 0.000 1.264 26 K HN 1.558 nan 8.250 nan 0.000 0.451 27 A N 4.326 127.115 122.820 -0.051 0.000 2.279 27 A HA -0.059 4.260 4.320 -0.000 0.000 0.262 27 A C -2.524 175.048 177.584 -0.021 0.000 1.368 27 A CA -0.079 51.931 52.037 -0.045 0.000 0.710 27 A CB -1.286 17.687 19.000 -0.045 0.000 1.160 27 A HN 0.654 nan 8.150 nan 0.000 0.321 28 P HA 0.006 nan 4.420 nan 0.000 0.212 28 P C 0.746 178.050 177.300 0.006 0.000 1.171 28 P CA 0.992 64.091 63.100 -0.003 0.000 0.892 28 P CB 0.159 31.859 31.700 0.000 0.000 0.769 29 N N 0.194 118.900 118.700 0.011 0.000 3.170 29 N HA 0.377 5.116 4.740 -0.000 0.000 0.305 29 N C -1.180 174.343 175.510 0.022 0.000 1.499 29 N CA -0.066 52.996 53.050 0.020 0.000 1.110 29 N CB -0.070 38.433 38.487 0.027 0.000 1.390 29 N HN -0.024 nan 8.380 nan 0.000 0.508 30 A N 0.336 123.169 122.820 0.021 0.000 2.454 30 A HA 0.774 5.093 4.320 -0.000 0.000 0.302 30 A C -1.099 176.506 177.584 0.036 0.000 1.079 30 A CA -0.514 51.542 52.037 0.032 0.000 0.731 30 A CB 2.116 21.127 19.000 0.018 0.000 1.299 30 A HN 0.104 nan 8.150 nan 0.000 0.413 31 V N 0.932 120.880 119.914 0.057 0.000 2.969 31 V HA 0.522 4.642 4.120 -0.000 0.000 0.304 31 V C -1.245 174.898 176.094 0.083 0.000 1.192 31 V CA -0.397 61.936 62.300 0.055 0.000 0.962 31 V CB 2.368 34.218 31.823 0.045 0.000 1.045 31 V HN 0.824 nan 8.190 nan 0.000 0.428 32 V N 6.165 126.122 119.914 0.071 0.000 2.409 32 V HA 0.538 4.658 4.120 -0.000 0.000 0.290 32 V C -0.405 175.731 176.094 0.071 0.000 1.017 32 V CA -0.333 62.022 62.300 0.091 0.000 0.841 32 V CB 1.518 33.387 31.823 0.076 0.000 1.003 32 V HN 0.651 nan 8.190 nan 0.000 0.426 33 I N 3.548 124.184 120.570 0.110 0.000 2.359 33 I HA 0.440 4.609 4.170 -0.000 0.000 0.294 33 I C 0.227 176.389 176.117 0.075 0.000 0.987 33 I CA -0.242 61.089 61.300 0.051 0.000 1.225 33 I CB 1.785 39.818 38.000 0.054 0.000 1.366 33 I HN 0.415 nan 8.210 nan 0.000 0.466 34 T N 6.269 120.789 114.554 -0.056 0.000 2.929 34 T HA 0.383 4.732 4.350 -0.000 0.000 0.331 34 T C -0.281 174.328 174.700 -0.151 0.000 1.120 34 T CA -0.287 61.786 62.100 -0.044 0.000 0.973 34 T CB -0.335 68.508 68.868 -0.041 0.000 1.036 34 T HN 0.133 nan 8.240 nan 0.000 0.502 35 F N 3.476 123.173 119.950 -0.421 0.000 2.468 35 F HA 0.200 4.726 4.527 -0.001 0.000 0.356 35 F C 1.231 176.853 175.800 -0.297 0.000 1.167 35 F CA -0.781 56.939 58.000 -0.467 0.000 1.135 35 F CB 0.212 38.581 39.000 -1.052 0.000 1.197 35 F HN 0.344 nan 8.300 nan 0.000 0.569 36 E N 4.392 124.568 120.200 -0.039 0.000 2.398 36 E HA 0.022 4.372 4.350 -0.000 0.000 0.263 36 E C 0.387 177.031 176.600 0.072 0.000 1.046 36 E CA -0.196 56.210 56.400 0.010 0.000 0.908 36 E CB 0.477 30.169 29.700 -0.014 0.000 0.963 36 E HN 0.343 nan 8.360 nan 0.000 0.431 37 K N 1.571 122.029 120.400 0.097 0.000 3.451 37 K HA -0.198 4.122 4.320 -0.000 0.000 0.273 37 K C -0.109 176.598 176.600 0.178 0.000 0.944 37 K CA 0.913 57.282 56.287 0.138 0.000 0.734 37 K CB -1.157 31.416 32.500 0.122 0.000 1.437 37 K HN 0.471 nan 8.250 nan 0.000 0.454 38 E N 0.296 120.618 120.200 0.203 0.000 2.460 38 E HA 0.521 4.871 4.350 -0.000 0.000 0.277 38 E C -0.027 176.741 176.600 0.281 0.000 1.010 38 E CA -0.428 56.134 56.400 0.269 0.000 0.838 38 E CB 1.802 31.746 29.700 0.407 0.000 1.448 38 E HN 0.309 nan 8.360 nan 0.000 0.462 39 D N -1.929 118.578 120.400 0.179 0.000 3.376 39 D HA 0.122 4.762 4.640 -0.000 0.000 0.344 39 D C 0.854 176.941 176.300 -0.355 0.000 1.428 39 D CA -0.330 53.630 54.000 -0.067 0.000 0.949 39 D CB -0.090 40.694 40.800 -0.028 0.000 1.451 39 D HN 0.324 nan 8.370 nan 0.000 0.578 40 H N -0.051 118.939 119.070 -0.134 0.000 2.319 40 H HA -0.063 4.493 4.556 -0.000 0.000 0.299 40 H C 1.542 176.695 175.328 -0.291 0.000 1.092 40 H CA 2.405 58.314 56.048 -0.232 0.000 1.302 40 H CB -0.660 29.081 29.762 -0.035 0.000 1.373 40 H HN 0.497 nan 8.280 nan 0.000 0.497 41 T N 1.288 115.806 114.554 -0.061 0.000 2.684 41 T HA -0.214 4.135 4.350 -0.000 0.000 0.267 41 T C 2.247 176.840 174.700 -0.178 0.000 1.032 41 T CA 1.844 63.889 62.100 -0.092 0.000 1.155 41 T CB -0.391 68.450 68.868 -0.046 0.000 0.857 41 T HN 0.133 nan 8.240 nan 0.000 0.457 42 L N -0.124 120.943 121.223 -0.261 0.000 2.349 42 L HA 0.399 4.739 4.340 -0.000 0.000 0.200 42 L C 2.647 179.109 176.870 -0.681 0.000 1.064 42 L CA 1.149 55.814 54.840 -0.291 0.000 0.821 42 L CB -0.787 41.240 42.059 -0.053 0.000 1.027 42 L HN 0.281 nan 8.230 nan 0.000 0.476 43 G N -0.341 107.599 108.800 -1.434 0.000 2.459 43 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.217 43 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.217 43 G C 1.393 175.272 174.900 -1.701 0.000 1.183 43 G CA 1.061 44.682 45.100 -2.466 0.000 0.776 43 G HN 0.432 nan 8.290 nan 0.000 0.552 44 N N 0.021 117.847 118.700 -1.456 0.000 2.094 44 N HA -0.111 4.628 4.740 -0.000 0.000 0.191 44 N C 2.082 177.396 175.510 -0.328 0.000 1.023 44 N CA 1.083 53.767 53.050 -0.610 0.000 0.857 44 N CB -0.364 38.000 38.487 -0.205 0.000 1.013 44 N HN 0.197 nan 8.380 nan 0.000 0.426 45 L N 0.535 121.569 121.223 -0.315 0.000 2.046 45 L HA 0.017 4.356 4.340 -0.000 0.000 0.208 45 L C 1.968 178.745 176.870 -0.155 0.000 1.077 45 L CA 1.391 56.120 54.840 -0.185 0.000 0.747 45 L CB -0.616 41.354 42.059 -0.149 0.000 0.896 45 L HN 0.299 nan 8.230 nan 0.000 0.432 46 I N -1.135 119.313 120.570 -0.204 0.000 2.202 46 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 46 I C 2.646 178.709 176.117 -0.091 0.000 1.091 46 I CA 1.093 62.325 61.300 -0.113 0.000 1.368 46 I CB -0.396 37.549 38.000 -0.092 0.000 1.058 46 I HN 0.240 nan 8.210 nan 0.000 0.410 47 R N 1.297 121.716 120.500 -0.136 0.000 2.148 47 R HA -0.114 4.226 4.340 -0.000 0.000 0.227 47 R C 2.072 178.346 176.300 -0.043 0.000 1.103 47 R CA 1.410 57.478 56.100 -0.054 0.000 0.983 47 R CB -0.079 30.248 30.300 0.044 0.000 0.874 47 R HN 0.368 nan 8.270 nan 0.000 0.451 48 A N 0.365 123.153 122.820 -0.052 0.000 2.072 48 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 48 A C 1.654 179.219 177.584 -0.032 0.000 1.156 48 A CA 0.588 52.603 52.037 -0.037 0.000 0.701 48 A CB 0.038 19.017 19.000 -0.035 0.000 0.816 48 A HN 0.244 nan 8.150 nan 0.000 0.458 49 E N -0.290 119.891 120.200 -0.033 0.000 2.250 49 E HA 0.062 4.412 4.350 -0.000 0.000 0.192 49 E C 1.660 178.255 176.600 -0.009 0.000 0.986 49 E CA 0.243 56.633 56.400 -0.016 0.000 0.849 49 E CB -0.111 29.582 29.700 -0.012 0.000 0.797 49 E HN 0.604 nan 8.360 nan 0.000 0.482 50 L N 0.441 121.653 121.223 -0.018 0.000 2.353 50 L HA -0.146 4.194 4.340 -0.000 0.000 0.220 50 L C 1.800 178.653 176.870 -0.029 0.000 1.133 50 L CA 0.398 55.225 54.840 -0.022 0.000 0.798 50 L CB 0.027 42.066 42.059 -0.032 0.000 0.922 50 L HN 0.067 nan 8.230 nan 0.000 0.445 51 L N -0.917 120.289 121.223 -0.029 0.000 2.529 51 L HA 0.041 4.381 4.340 -0.000 0.000 0.223 51 L C 1.857 178.722 176.870 -0.009 0.000 1.113 51 L CA 0.857 55.680 54.840 -0.028 0.000 0.861 51 L CB -0.484 41.553 42.059 -0.038 0.000 1.012 51 L HN 0.237 nan 8.230 nan 0.000 0.461 52 N N -0.851 117.848 118.700 -0.001 0.000 2.446 52 N HA -0.074 4.665 4.740 -0.000 0.000 0.179 52 N C 0.369 175.893 175.510 0.024 0.000 1.054 52 N CA 0.290 53.346 53.050 0.010 0.000 0.905 52 N CB 0.045 38.538 38.487 0.010 0.000 0.973 52 N HN 0.225 nan 8.380 nan 0.000 0.448 53 D N 1.522 121.938 120.400 0.028 0.000 2.383 53 D HA 0.083 4.723 4.640 -0.000 0.000 0.245 53 D C 0.941 177.275 176.300 0.056 0.000 1.263 53 D CA -0.117 53.916 54.000 0.055 0.000 0.936 53 D CB 0.340 41.175 40.800 0.059 0.000 1.053 53 D HN -0.030 nan 8.370 nan 0.000 0.507 54 R N 2.416 122.956 120.500 0.066 0.000 2.316 54 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 54 R C 0.766 177.112 176.300 0.077 0.000 1.137 54 R CA 0.965 57.102 56.100 0.061 0.000 1.012 54 R CB 0.209 30.543 30.300 0.057 0.000 0.859 54 R HN 0.329 nan 8.270 nan 0.000 0.474 55 K N 0.408 120.877 120.400 0.115 0.000 2.699 55 K HA 0.180 4.500 4.320 -0.000 0.000 0.210 55 K C -0.979 175.632 176.600 0.017 0.000 1.076 55 K CA -0.076 56.298 56.287 0.146 0.000 1.109 55 K CB 1.363 34.080 32.500 0.363 0.000 0.862 55 K HN -0.114 nan 8.250 nan 0.000 0.470 56 V N 2.012 121.916 119.914 -0.016 0.000 2.376 56 V HA 0.172 4.292 4.120 -0.000 0.000 0.287 56 V C 1.228 177.325 176.094 0.005 0.000 1.015 56 V CA -0.579 61.686 62.300 -0.058 0.000 0.834 56 V CB 1.302 33.074 31.823 -0.084 0.000 1.001 56 V HN 0.243 nan 8.190 nan 0.000 0.428 57 L N 3.372 124.616 121.223 0.035 0.000 1.994 57 L HA 0.093 4.433 4.340 -0.000 0.000 0.208 57 L C 0.607 177.573 176.870 0.159 0.000 1.071 57 L CA 2.048 56.940 54.840 0.087 0.000 0.745 57 L CB -0.132 41.981 42.059 0.090 0.000 0.892 57 L HN 0.529 nan 8.230 nan 0.000 0.431 58 F N -0.497 119.445 119.950 -0.013 0.000 2.578 58 F HA 0.679 5.206 4.527 -0.001 0.000 0.311 58 F C -1.053 174.750 175.800 0.004 0.000 1.094 58 F CA -0.866 57.133 58.000 -0.001 0.000 0.923 58 F CB 1.814 40.816 39.000 0.003 0.000 1.230 58 F HN -0.192 nan 8.300 nan 0.000 0.450 59 A N 4.125 126.488 122.820 -0.762 0.000 2.541 59 A HA 0.813 5.132 4.320 -0.000 0.000 0.285 59 A C -1.819 175.462 177.584 -0.505 0.000 1.058 59 A CA 0.163 51.949 52.037 -0.419 0.000 0.886 59 A CB 0.368 19.252 19.000 -0.193 0.000 1.411 59 A HN 1.693 nan 8.150 nan 0.000 0.403 60 A N 1.612 124.244 122.820 -0.313 0.000 2.594 60 A HA 0.890 5.209 4.320 -0.000 0.000 0.295 60 A C -1.088 176.562 177.584 0.109 0.000 1.071 60 A CA -0.440 51.512 52.037 -0.141 0.000 0.685 60 A CB 0.972 19.828 19.000 -0.240 0.000 1.285 60 A HN 2.030 nan 8.150 nan 0.000 0.405 61 Y N 0.210 120.504 120.300 -0.009 0.000 2.633 61 Y HA 0.870 5.419 4.550 -0.001 0.000 0.339 61 Y C -0.562 175.383 175.900 0.076 0.000 1.045 61 Y CA -0.944 57.196 58.100 0.067 0.000 1.098 61 Y CB 1.818 40.280 38.460 0.003 0.000 1.296 61 Y HN 0.822 nan 8.280 nan 0.000 0.494 62 K N 1.090 121.544 120.400 0.090 0.000 2.570 62 K HA 0.547 4.867 4.320 -0.000 0.000 0.256 62 K C -2.005 174.715 176.600 0.200 0.000 0.939 62 K CA -0.970 55.307 56.287 -0.017 0.000 0.833 62 K CB 1.989 34.488 32.500 -0.002 0.000 1.318 62 K HN 0.874 nan 8.250 nan 0.000 0.433 63 V N 0.117 120.136 119.914 0.174 0.000 2.368 63 V HA 0.258 4.377 4.120 -0.000 0.000 0.266 63 V C 1.031 177.226 176.094 0.170 0.000 1.045 63 V CA -0.254 62.162 62.300 0.193 0.000 0.899 63 V CB 1.096 32.993 31.823 0.122 0.000 1.006 63 V HN 1.091 nan 8.190 nan 0.000 0.470 64 E N 3.032 123.345 120.200 0.189 0.000 2.106 64 E HA -0.040 4.309 4.350 -0.000 0.000 0.192 64 E C 0.442 177.168 176.600 0.211 0.000 0.984 64 E CA 1.302 57.803 56.400 0.169 0.000 0.806 64 E CB 0.139 29.934 29.700 0.159 0.000 0.750 64 E HN 0.962 nan 8.360 nan 0.000 0.458 65 H N -1.997 117.172 119.070 0.166 0.000 3.128 65 H HA 0.120 4.677 4.556 0.000 0.000 0.336 65 H C -2.191 173.226 175.328 0.148 0.000 1.026 65 H CA -1.635 54.487 56.048 0.124 0.000 1.376 65 H CB 1.845 31.704 29.762 0.161 0.000 1.882 65 H HN -0.114 nan 8.280 nan 0.000 0.479 66 P HA -0.153 nan 4.420 nan 0.000 0.223 66 P C 1.241 178.718 177.300 0.294 0.000 1.144 66 P CA 0.977 64.266 63.100 0.315 0.000 0.783 66 P CB -0.011 31.839 31.700 0.250 0.000 0.771 67 F N -0.832 119.043 119.950 -0.125 0.000 2.192 67 F HA -0.123 4.404 4.527 0.001 0.000 0.301 67 F C 0.936 176.276 175.800 -0.766 0.000 1.079 67 F CA 0.376 57.974 58.000 -0.671 0.000 1.303 67 F CB -0.173 37.972 39.000 -1.425 0.000 1.024 67 F HN -0.173 nan 8.300 nan 0.000 0.494 68 F N -0.728 119.310 119.950 0.147 0.000 2.520 68 F HA 0.560 5.085 4.527 -0.002 0.000 0.322 68 F C 0.130 175.992 175.800 0.104 0.000 1.103 68 F CA -1.382 56.666 58.000 0.081 0.000 0.926 68 F CB 0.998 40.033 39.000 0.058 0.000 1.154 68 F HN -0.368 nan 8.300 nan 0.000 0.453 69 A N 4.004 126.973 122.820 0.249 0.000 2.302 69 A HA 0.802 5.121 4.320 -0.000 0.000 0.295 69 A C -0.252 177.449 177.584 0.195 0.000 1.235 69 A CA -0.502 51.655 52.037 0.201 0.000 0.876 69 A CB -0.042 19.059 19.000 0.168 0.000 1.133 69 A HN 0.936 nan 8.150 nan 0.000 0.533 70 R N 1.769 122.388 120.500 0.198 0.000 4.200 70 R HA 0.352 4.692 4.340 -0.000 0.000 0.288 70 R C -1.098 175.311 176.300 0.182 0.000 1.035 70 R CA -0.566 55.618 56.100 0.140 0.000 1.305 70 R CB -0.757 29.598 30.300 0.092 0.000 1.269 70 R HN 0.716 nan 8.270 nan 0.000 0.508 71 F N 0.561 120.570 119.950 0.099 0.000 2.403 71 F HA 0.741 5.268 4.527 -0.000 0.000 0.326 71 F C -0.442 175.455 175.800 0.162 0.000 1.099 71 F CA -1.141 56.919 58.000 0.101 0.000 1.036 71 F CB 1.283 40.310 39.000 0.046 0.000 1.336 71 F HN 0.250 nan 8.300 nan 0.000 0.497 72 K N 1.678 122.284 120.400 0.343 0.000 2.463 72 K HA 0.463 4.782 4.320 -0.000 0.000 0.255 72 K C -1.902 174.913 176.600 0.360 0.000 0.942 72 K CA -0.844 55.591 56.287 0.246 0.000 0.814 72 K CB 2.246 34.852 32.500 0.176 0.000 1.122 72 K HN 0.528 nan 8.250 nan 0.000 0.425 73 L N 3.773 125.207 121.223 0.352 0.000 2.275 73 L HA 0.370 4.709 4.340 -0.000 0.000 0.288 73 L C -0.377 176.647 176.870 0.256 0.000 1.046 73 L CA -0.123 54.921 54.840 0.339 0.000 0.805 73 L CB 0.862 43.156 42.059 0.392 0.000 1.193 73 L HN 0.545 nan 8.230 nan 0.000 0.426 74 R N 6.060 126.697 120.500 0.230 0.000 2.343 74 R HA 0.710 5.050 4.340 -0.000 0.000 0.320 74 R C -1.604 174.837 176.300 0.234 0.000 0.956 74 R CA -0.498 55.743 56.100 0.236 0.000 0.836 74 R CB 0.828 31.310 30.300 0.303 0.000 1.151 74 R HN 0.715 nan 8.270 nan 0.000 0.450 75 I N 3.386 124.069 120.570 0.187 0.000 2.498 75 I HA 0.310 4.480 4.170 -0.000 0.000 0.290 75 I C -0.712 175.485 176.117 0.132 0.000 1.032 75 I CA -0.839 60.544 61.300 0.139 0.000 1.073 75 I CB 2.255 40.296 38.000 0.068 0.000 1.251 75 I HN 0.602 nan 8.210 nan 0.000 0.426 76 Q N 4.641 124.530 119.800 0.147 0.000 2.356 76 Q HA 0.667 5.006 4.340 -0.000 0.000 0.270 76 Q C -1.248 174.769 176.000 0.028 0.000 1.058 76 Q CA -0.563 55.298 55.803 0.096 0.000 0.802 76 Q CB 2.493 31.316 28.738 0.141 0.000 1.303 76 Q HN 0.810 nan 8.270 nan 0.000 0.444 77 T N -0.643 113.902 114.554 -0.015 0.000 2.906 77 T HA 0.522 4.872 4.350 -0.000 0.000 0.295 77 T C -0.110 174.596 174.700 0.009 0.000 1.075 77 T CA -0.747 61.312 62.100 -0.069 0.000 1.005 77 T CB 1.399 70.133 68.868 -0.223 0.000 1.136 77 T HN 0.558 nan 8.240 nan 0.000 0.498 78 T N 1.214 115.794 114.554 0.044 0.000 2.906 78 T HA 0.169 4.519 4.350 -0.000 0.000 0.320 78 T C 0.265 175.023 174.700 0.097 0.000 1.088 78 T CA -0.527 61.622 62.100 0.083 0.000 1.120 78 T CB -0.161 68.774 68.868 0.112 0.000 1.000 78 T HN 0.722 nan 8.240 nan 0.000 0.550 79 E N 0.943 121.187 120.200 0.073 0.000 2.694 79 E HA 0.257 4.606 4.350 -0.000 0.000 0.250 79 E C 1.366 178.016 176.600 0.083 0.000 0.963 79 E CA 1.246 57.686 56.400 0.066 0.000 0.949 79 E CB -0.359 29.369 29.700 0.046 0.000 0.911 79 E HN 0.945 nan 8.360 nan 0.000 0.500 80 G N 3.306 112.158 108.800 0.087 0.000 2.611 80 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.208 80 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.208 80 G C -0.123 174.855 174.900 0.129 0.000 1.201 80 G CA -0.177 44.972 45.100 0.083 0.000 0.739 80 G HN 0.615 nan 8.290 nan 0.000 0.528 81 Y N 2.782 123.095 120.300 0.021 0.000 2.610 81 Y HA 0.388 4.937 4.550 -0.001 0.000 0.332 81 Y C 0.470 176.386 175.900 0.026 0.000 1.201 81 Y CA 0.329 58.443 58.100 0.023 0.000 1.465 81 Y CB 0.516 38.992 38.460 0.027 0.000 1.283 81 Y HN 0.398 nan 8.280 nan 0.000 0.563 82 D N 7.355 128.017 120.400 0.436 0.000 2.177 82 D HA 0.207 4.847 4.640 -0.000 0.000 0.247 82 D C -1.593 174.786 176.300 0.131 0.000 1.063 82 D CA -2.047 52.077 54.000 0.207 0.000 0.867 82 D CB 1.533 42.421 40.800 0.147 0.000 1.168 82 D HN 0.226 nan 8.370 nan 0.000 0.445 83 P HA -0.248 nan 4.420 nan 0.000 0.216 83 P C 0.744 178.055 177.300 0.018 0.000 1.157 83 P CA 1.567 64.654 63.100 -0.022 0.000 0.880 83 P CB 0.211 31.917 31.700 0.011 0.000 0.791 84 K N -0.341 120.091 120.400 0.053 0.000 2.074 84 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 84 K C 1.910 178.567 176.600 0.094 0.000 1.048 84 K CA 1.650 57.973 56.287 0.060 0.000 0.926 84 K CB -0.553 31.975 32.500 0.047 0.000 0.713 84 K HN 0.219 nan 8.250 nan 0.000 0.444 85 D N 0.611 121.104 120.400 0.155 0.000 2.178 85 D HA -0.115 4.525 4.640 -0.000 0.000 0.202 85 D C 1.900 178.383 176.300 0.306 0.000 0.974 85 D CA 1.124 55.265 54.000 0.235 0.000 0.841 85 D CB -0.020 40.953 40.800 0.289 0.000 0.953 85 D HN 0.224 nan 8.370 nan 0.000 0.478 86 A N 1.068 124.008 122.820 0.200 0.000 1.933 86 A HA -0.145 4.174 4.320 -0.000 0.000 0.218 86 A C 2.178 179.791 177.584 0.048 0.000 1.175 86 A CA 0.888 52.914 52.037 -0.018 0.000 0.628 86 A CB -0.577 18.192 19.000 -0.385 0.000 0.814 86 A HN 0.209 nan 8.150 nan 0.000 0.444 87 L N -0.324 120.934 121.223 0.059 0.000 2.005 87 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 87 L C 2.223 179.147 176.870 0.090 0.000 1.072 87 L CA 2.164 57.054 54.840 0.083 0.000 0.744 87 L CB -0.562 41.556 42.059 0.098 0.000 0.895 87 L HN 0.312 nan 8.230 nan 0.000 0.433 88 K N -0.224 120.230 120.400 0.091 0.000 1.977 88 K HA -0.200 4.120 4.320 -0.000 0.000 0.218 88 K C 1.912 178.562 176.600 0.083 0.000 1.051 88 K CA 2.026 58.362 56.287 0.081 0.000 0.953 88 K CB -0.492 32.054 32.500 0.077 0.000 0.727 88 K HN 0.436 nan 8.250 nan 0.000 0.445 89 N N 0.248 119.011 118.700 0.106 0.000 2.513 89 N HA -0.142 4.598 4.740 -0.000 0.000 0.187 89 N C 1.454 177.015 175.510 0.085 0.000 1.056 89 N CA 0.826 53.934 53.050 0.096 0.000 0.907 89 N CB 0.087 38.646 38.487 0.120 0.000 0.954 89 N HN 0.249 nan 8.380 nan 0.000 0.445 90 A N 0.051 122.921 122.820 0.085 0.000 1.911 90 A HA 0.002 4.322 4.320 -0.000 0.000 0.212 90 A C 2.507 180.121 177.584 0.050 0.000 1.189 90 A CA 0.263 52.337 52.037 0.062 0.000 0.639 90 A CB -0.574 18.458 19.000 0.054 0.000 0.839 90 A HN 0.353 nan 8.150 nan 0.000 0.449 91 C N 0.149 119.485 119.300 0.060 0.000 2.422 91 C HA -0.077 4.383 4.460 -0.000 0.000 0.279 91 C C 2.689 177.705 174.990 0.044 0.000 1.305 91 C CA 1.112 60.164 59.018 0.057 0.000 1.757 91 C CB -1.366 26.418 27.740 0.073 0.000 1.962 91 C HN 0.596 nan 8.230 nan 0.000 0.499 92 N N 0.300 119.026 118.700 0.043 0.000 2.106 92 N HA -0.109 4.631 4.740 -0.000 0.000 0.188 92 N C 2.000 177.527 175.510 0.028 0.000 1.029 92 N CA 1.265 54.336 53.050 0.034 0.000 0.848 92 N CB -0.612 37.896 38.487 0.035 0.000 1.007 92 N HN 0.391 nan 8.380 nan 0.000 0.423 93 S N 0.995 116.713 115.700 0.031 0.000 2.381 93 S HA -0.171 4.299 4.470 -0.000 0.000 0.230 93 S C 2.047 176.657 174.600 0.018 0.000 1.052 93 S CA 1.139 59.354 58.200 0.025 0.000 1.068 93 S CB -0.263 62.954 63.200 0.028 0.000 0.918 93 S HN 0.188 nan 8.310 nan 0.000 0.448 94 I N 1.305 121.884 120.570 0.015 0.000 2.099 94 I HA -0.202 3.968 4.170 -0.000 0.000 0.239 94 I C 2.083 178.205 176.117 0.008 0.000 1.066 94 I CA 1.446 62.750 61.300 0.007 0.000 1.324 94 I CB -0.477 37.525 38.000 0.003 0.000 1.037 94 I HN 0.321 nan 8.210 nan 0.000 0.401 95 I N 0.375 120.952 120.570 0.013 0.000 2.264 95 I HA -0.315 3.855 4.170 -0.000 0.000 0.248 95 I C 2.130 178.253 176.117 0.011 0.000 1.111 95 I CA 1.433 62.739 61.300 0.011 0.000 1.382 95 I CB -0.715 37.294 38.000 0.016 0.000 1.060 95 I HN 0.345 nan 8.210 nan 0.000 0.418 96 N N 1.049 119.758 118.700 0.014 0.000 2.244 96 N HA -0.145 4.594 4.740 -0.000 0.000 0.183 96 N C 1.742 177.260 175.510 0.014 0.000 1.016 96 N CA 1.122 54.181 53.050 0.015 0.000 0.866 96 N CB -0.030 38.467 38.487 0.016 0.000 0.980 96 N HN 0.494 nan 8.380 nan 0.000 0.430 97 K N 0.718 121.125 120.400 0.011 0.000 2.116 97 K HA 0.084 4.404 4.320 -0.000 0.000 0.203 97 K C 2.131 178.737 176.600 0.009 0.000 1.052 97 K CA 0.456 56.749 56.287 0.011 0.000 0.952 97 K CB 0.059 32.564 32.500 0.007 0.000 0.729 97 K HN 0.083 nan 8.250 nan 0.000 0.446 98 L N 0.034 121.259 121.223 0.003 0.000 2.072 98 L HA -0.052 4.287 4.340 -0.000 0.000 0.205 98 L C 2.357 179.229 176.870 0.004 0.000 1.079 98 L CA 1.234 56.072 54.840 -0.003 0.000 0.752 98 L CB -0.536 41.516 42.059 -0.012 0.000 0.906 98 L HN 0.304 nan 8.230 nan 0.000 0.436 99 G N -0.978 107.827 108.800 0.008 0.000 2.848 99 G HA2 0.048 4.008 3.960 -0.000 0.000 0.208 99 G HA3 0.048 4.008 3.960 -0.000 0.000 0.208 99 G C 1.522 176.435 174.900 0.023 0.000 1.152 99 G CA 0.712 45.820 45.100 0.014 0.000 0.789 99 G HN 0.433 nan 8.290 nan 0.000 0.531 100 A N 0.313 123.147 122.820 0.024 0.000 1.887 100 A HA 0.308 4.627 4.320 -0.000 0.000 0.210 100 A C 2.175 179.787 177.584 0.047 0.000 1.221 100 A CA 0.588 52.644 52.037 0.032 0.000 0.635 100 A CB -0.457 18.559 19.000 0.028 0.000 0.881 100 A HN 0.279 nan 8.150 nan 0.000 0.456 101 L N -0.071 121.177 121.223 0.042 0.000 1.997 101 L HA -0.292 4.047 4.340 -0.000 0.000 0.216 101 L C 2.601 179.525 176.870 0.089 0.000 1.074 101 L CA 2.550 57.426 54.840 0.060 0.000 0.763 101 L CB -0.341 41.733 42.059 0.026 0.000 0.890 101 L HN 0.534 nan 8.230 nan 0.000 0.434 102 K N -0.979 119.452 120.400 0.052 0.000 2.059 102 K HA -0.224 4.096 4.320 -0.000 0.000 0.212 102 K C 1.797 178.468 176.600 0.117 0.000 1.050 102 K CA 2.467 58.792 56.287 0.062 0.000 0.927 102 K CB -0.141 32.373 32.500 0.022 0.000 0.714 102 K HN 0.468 nan 8.250 nan 0.000 0.447 103 T N 0.720 115.326 114.554 0.086 0.000 2.737 103 T HA -0.074 4.276 4.350 -0.000 0.000 0.265 103 T C 1.661 176.421 174.700 0.101 0.000 1.038 103 T CA 1.181 63.331 62.100 0.083 0.000 1.144 103 T CB -0.443 68.457 68.868 0.054 0.000 0.866 103 T HN 0.234 nan 8.240 nan 0.000 0.434 104 N N 0.891 119.652 118.700 0.102 0.000 2.104 104 N HA -0.057 4.683 4.740 -0.000 0.000 0.190 104 N C 1.555 177.144 175.510 0.132 0.000 1.024 104 N CA 1.031 54.140 53.050 0.099 0.000 0.853 104 N CB -0.562 37.979 38.487 0.090 0.000 1.008 104 N HN 0.390 nan 8.380 nan 0.000 0.424 105 F N 2.052 122.029 119.950 0.046 0.000 2.161 105 F HA -0.137 4.390 4.527 -0.000 0.000 0.300 105 F C 2.243 178.112 175.800 0.116 0.000 1.089 105 F CA 1.398 59.439 58.000 0.069 0.000 1.282 105 F CB -0.067 38.957 39.000 0.039 0.000 1.010 105 F HN 0.059 nan 8.300 nan 0.000 0.485 106 E N -0.643 119.671 120.200 0.189 0.000 2.106 106 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 106 E C 2.061 178.707 176.600 0.076 0.000 0.984 106 E CA 1.730 58.215 56.400 0.142 0.000 0.806 106 E CB -0.164 29.626 29.700 0.150 0.000 0.750 106 E HN 0.415 nan 8.360 nan 0.000 0.458 107 T N 0.950 115.531 114.554 0.044 0.000 2.746 107 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 107 T C 1.576 176.260 174.700 -0.026 0.000 1.039 107 T CA 0.946 63.056 62.100 0.016 0.000 1.142 107 T CB -0.078 68.800 68.868 0.018 0.000 0.866 107 T HN 0.068 nan 8.240 nan 0.000 0.444 108 E N 0.020 120.178 120.200 -0.070 0.000 2.112 108 E HA -0.049 4.301 4.350 -0.000 0.000 0.190 108 E C 1.850 178.346 176.600 -0.173 0.000 0.979 108 E CA 0.369 56.694 56.400 -0.125 0.000 0.814 108 E CB -0.262 29.352 29.700 -0.143 0.000 0.762 108 E HN 0.661 nan 8.360 nan 0.000 0.460 109 W N 2.322 123.380 121.300 -0.403 0.000 2.358 109 W HA -0.188 4.473 4.660 0.000 0.000 0.303 109 W C 1.172 177.586 176.519 -0.175 0.000 1.208 109 W CA 1.248 58.370 57.345 -0.371 0.000 1.274 109 W CB -0.160 29.058 29.460 -0.404 0.000 1.138 109 W HN 0.049 nan 8.180 nan 0.000 0.515 110 N N 1.095 119.734 118.700 -0.101 0.000 2.188 110 N HA -0.163 4.576 4.740 -0.000 0.000 0.184 110 N C 1.946 177.332 175.510 -0.206 0.000 1.018 110 N CA 1.693 54.666 53.050 -0.129 0.000 0.858 110 N CB -1.076 37.419 38.487 0.013 0.000 0.989 110 N HN 0.263 nan 8.380 nan 0.000 0.426 111 L N 0.843 121.962 121.223 -0.173 0.000 2.081 111 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 111 L C 0.777 177.525 176.870 -0.203 0.000 1.080 111 L CA 1.045 55.792 54.840 -0.155 0.000 0.754 111 L CB -0.331 41.658 42.059 -0.117 0.000 0.893 111 L HN 0.161 nan 8.230 nan 0.000 0.433 112 Q N 0.585 120.201 119.800 -0.306 0.000 2.361 112 Q HA 0.050 4.390 4.340 -0.000 0.000 0.276 112 Q C -0.049 175.772 176.000 -0.299 0.000 1.022 112 Q CA 0.523 56.136 55.803 -0.317 0.000 0.898 112 Q CB 0.589 29.070 28.738 -0.428 0.000 1.246 112 Q HN 0.131 nan 8.270 nan 0.000 0.410 113 T N 3.565 117.995 114.554 -0.207 0.000 3.355 113 T HA 0.630 4.979 4.350 -0.000 0.000 0.376 113 T C 0.149 174.763 174.700 -0.143 0.000 1.683 113 T CA -0.261 61.745 62.100 -0.158 0.000 1.269 113 T CB -0.128 68.677 68.868 -0.105 0.000 1.158 113 T HN 0.370 nan 8.240 nan 0.000 0.703 114 L N 0.000 121.120 121.223 -0.172 0.000 2.949 114 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 114 L CA 0.000 54.768 54.840 -0.120 0.000 0.813 114 L CB 0.000 42.000 42.059 -0.098 0.000 0.961 114 L HN 0.000 nan 8.230 nan 0.000 0.502