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 1rce_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQVRQNFHQD CEAGLNRTVN LKFHSSYVYL SMASYFNRDD VALSNFAKFF DATA SEQUENCE RERSAAAKAH AEKLIEYQNQ RGGRVFLQSV EKPERDDWAN GLEALQTALK DATA SEQUENCE LQKSVNQALL DLHAVAADKS DPHMTDFLES PYLSESVETI KKLGDHITSL DATA SEQUENCE KKLWSSHPGM AEYLFNKHTL G 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.586 174.600 -0.024 0.000 1.055 2 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 2 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 3 Q N 3.122 122.905 119.800 -0.029 0.000 2.439 3 Q HA -0.003 4.337 4.340 -0.001 0.000 0.211 3 Q C 1.005 176.980 176.000 -0.042 0.000 0.978 3 Q CA 1.684 57.469 55.803 -0.031 0.000 0.897 3 Q CB -0.137 28.583 28.738 -0.030 0.000 0.956 3 Q HN 0.464 nan 8.270 nan 0.000 0.483 4 V N 0.380 120.260 119.914 -0.056 0.000 3.125 4 V HA 0.027 4.147 4.120 -0.001 0.000 0.249 4 V C 1.236 177.275 176.094 -0.093 0.000 1.113 4 V CA 0.055 62.305 62.300 -0.083 0.000 1.106 4 V CB -0.057 31.702 31.823 -0.106 0.000 0.768 4 V HN 0.284 nan 8.190 nan 0.000 0.468 5 R N 1.709 122.172 120.500 -0.063 0.000 2.538 5 R HA 0.087 4.426 4.340 -0.001 0.000 0.282 5 R C -0.124 176.165 176.300 -0.018 0.000 1.009 5 R CA 0.641 56.721 56.100 -0.032 0.000 1.063 5 R CB 0.092 30.411 30.300 0.032 0.000 0.945 5 R HN 0.439 nan 8.270 nan 0.000 0.414 6 Q N 3.592 123.385 119.800 -0.012 0.000 2.313 6 Q HA 0.049 4.389 4.340 -0.001 0.000 0.255 6 Q C -1.144 174.883 176.000 0.046 0.000 0.944 6 Q CA -0.534 55.271 55.803 0.004 0.000 0.881 6 Q CB 1.128 29.845 28.738 -0.034 0.000 1.375 6 Q HN 0.797 nan 8.270 nan 0.000 0.422 7 N N 2.347 121.095 118.700 0.080 0.000 2.735 7 N HA -0.222 4.518 4.740 -0.001 0.000 0.248 7 N C -2.045 173.598 175.510 0.223 0.000 1.083 7 N CA 0.830 53.949 53.050 0.115 0.000 0.703 7 N CB -0.858 37.677 38.487 0.080 0.000 1.005 7 N HN 0.451 nan 8.380 nan 0.000 0.550 8 F N 1.448 121.404 119.950 0.009 0.000 2.434 8 F HA 0.382 4.909 4.527 -0.001 0.000 0.355 8 F C 0.335 176.161 175.800 0.043 0.000 1.115 8 F CA -1.203 56.810 58.000 0.021 0.000 1.010 8 F CB 0.522 39.500 39.000 -0.037 0.000 1.234 8 F HN 0.181 nan 8.300 nan 0.000 0.439 9 H N 4.017 122.947 119.070 -0.233 0.000 2.629 9 H HA 0.168 4.723 4.556 -0.001 0.000 0.357 9 H C 1.278 176.361 175.328 -0.408 0.000 1.121 9 H CA 0.415 56.313 56.048 -0.249 0.000 1.406 9 H CB 1.207 30.886 29.762 -0.139 0.000 1.456 9 H HN 0.624 nan 8.280 nan 0.000 0.579 10 Q N 2.410 121.870 119.800 -0.567 0.000 2.152 10 Q HA -0.177 4.162 4.340 -0.001 0.000 0.206 10 Q C 1.096 177.018 176.000 -0.130 0.000 0.985 10 Q CA 1.708 57.316 55.803 -0.324 0.000 0.863 10 Q CB 0.023 28.579 28.738 -0.303 0.000 0.904 10 Q HN 0.757 nan 8.270 nan 0.000 0.422 11 D N -0.228 120.239 120.400 0.112 0.000 2.178 11 D HA -0.093 4.547 4.640 -0.001 0.000 0.202 11 D C 1.963 178.259 176.300 -0.006 0.000 0.974 11 D CA 0.721 54.774 54.000 0.089 0.000 0.841 11 D CB -0.272 40.613 40.800 0.142 0.000 0.953 11 D HN 0.250 nan 8.370 nan 0.000 0.478 12 C N 0.590 119.847 119.300 -0.071 0.000 2.467 12 C HA -0.010 4.449 4.460 -0.001 0.000 0.279 12 C C 2.563 177.470 174.990 -0.139 0.000 1.347 12 C CA 0.016 58.979 59.018 -0.091 0.000 1.748 12 C CB -0.544 27.149 27.740 -0.078 0.000 1.977 12 C HN 0.423 nan 8.230 nan 0.000 0.501 13 E N 1.496 121.468 120.200 -0.379 0.000 2.047 13 E HA -0.159 4.191 4.350 -0.001 0.000 0.191 13 E C 2.227 178.828 176.600 0.002 0.000 0.987 13 E CA 1.338 57.613 56.400 -0.208 0.000 0.799 13 E CB -0.183 29.336 29.700 -0.301 0.000 0.752 13 E HN 0.546 nan 8.360 nan 0.000 0.449 14 A N 0.819 123.629 122.820 -0.017 0.000 1.902 14 A HA -0.079 4.240 4.320 -0.001 0.000 0.217 14 A C 2.443 180.054 177.584 0.045 0.000 1.181 14 A CA 1.698 53.755 52.037 0.032 0.000 0.623 14 A CB -1.222 17.784 19.000 0.010 0.000 0.818 14 A HN 0.461 nan 8.150 nan 0.000 0.443 15 G N -0.580 108.239 108.800 0.031 0.000 2.432 15 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.219 15 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.219 15 G C 1.410 176.344 174.900 0.056 0.000 1.135 15 G CA 1.116 46.239 45.100 0.039 0.000 0.767 15 G HN 0.372 nan 8.290 nan 0.000 0.550 16 L N 1.245 122.517 121.223 0.081 0.000 2.056 16 L HA 0.042 4.381 4.340 -0.001 0.000 0.207 16 L C 2.311 179.236 176.870 0.091 0.000 1.078 16 L CA 1.419 56.322 54.840 0.104 0.000 0.749 16 L CB -0.726 41.447 42.059 0.190 0.000 0.901 16 L HN 0.099 nan 8.230 nan 0.000 0.433 17 N N -0.294 118.471 118.700 0.107 0.000 2.188 17 N HA -0.136 4.604 4.740 -0.001 0.000 0.184 17 N C 1.883 177.452 175.510 0.098 0.000 1.018 17 N CA 1.040 54.161 53.050 0.119 0.000 0.858 17 N CB -0.135 38.453 38.487 0.168 0.000 0.989 17 N HN 0.387 nan 8.380 nan 0.000 0.426 18 R N -0.108 120.438 120.500 0.077 0.000 2.075 18 R HA 0.029 4.369 4.340 -0.001 0.000 0.232 18 R C 1.950 178.284 176.300 0.056 0.000 1.126 18 R CA 1.427 57.565 56.100 0.063 0.000 0.963 18 R CB -0.501 29.827 30.300 0.046 0.000 0.858 18 R HN 0.161 nan 8.270 nan 0.000 0.435 19 T N 0.952 115.532 114.554 0.044 0.000 2.867 19 T HA -0.104 4.246 4.350 -0.001 0.000 0.268 19 T C 2.027 176.729 174.700 0.003 0.000 1.057 19 T CA 1.348 63.463 62.100 0.025 0.000 1.136 19 T CB -0.176 68.695 68.868 0.006 0.000 0.874 19 T HN 0.265 nan 8.240 nan 0.000 0.466 20 V N 1.368 121.278 119.914 -0.006 0.000 2.453 20 V HA -0.090 4.029 4.120 -0.001 0.000 0.247 20 V C 2.126 178.176 176.094 -0.074 0.000 1.048 20 V CA 1.843 64.079 62.300 -0.107 0.000 1.049 20 V CB -0.754 31.011 31.823 -0.098 0.000 0.672 20 V HN 0.427 nan 8.190 nan 0.000 0.457 21 N N 0.181 118.936 118.700 0.093 0.000 2.166 21 N HA -0.181 4.559 4.740 -0.001 0.000 0.186 21 N C 1.900 177.527 175.510 0.195 0.000 1.019 21 N CA 1.948 55.121 53.050 0.204 0.000 0.856 21 N CB -0.173 38.412 38.487 0.164 0.000 0.993 21 N HN 0.549 nan 8.380 nan 0.000 0.426 22 L N 2.011 123.308 121.223 0.124 0.000 2.046 22 L HA -0.094 4.245 4.340 -0.001 0.000 0.208 22 L C 2.241 179.209 176.870 0.162 0.000 1.077 22 L CA 1.601 56.526 54.840 0.142 0.000 0.747 22 L CB -0.483 41.630 42.059 0.091 0.000 0.896 22 L HN -0.045 nan 8.230 nan 0.000 0.432 23 K N -0.914 119.532 120.400 0.076 0.000 2.057 23 K HA -0.124 4.196 4.320 -0.001 0.000 0.207 23 K C 2.138 178.806 176.600 0.113 0.000 1.049 23 K CA 1.366 57.687 56.287 0.056 0.000 0.931 23 K CB -0.644 31.824 32.500 -0.053 0.000 0.714 23 K HN 0.240 nan 8.250 nan 0.000 0.440 24 F N 0.566 120.599 119.950 0.139 0.000 2.171 24 F HA -0.165 4.361 4.527 -0.001 0.000 0.300 24 F C 2.544 178.434 175.800 0.150 0.000 1.090 24 F CA 1.347 59.415 58.000 0.114 0.000 1.293 24 F CB -1.011 38.035 39.000 0.077 0.000 1.013 24 F HN 0.293 nan 8.300 nan 0.000 0.486 25 H N -0.097 119.144 119.070 0.286 0.000 2.357 25 H HA -0.112 4.443 4.556 -0.001 0.000 0.301 25 H C 2.383 177.820 175.328 0.183 0.000 1.082 25 H CA 1.989 58.177 56.048 0.233 0.000 1.342 25 H CB -0.216 29.646 29.762 0.167 0.000 1.389 25 H HN 0.152 nan 8.280 nan 0.000 0.511 26 S N -1.278 114.454 115.700 0.054 0.000 2.383 26 S HA -0.193 4.276 4.470 -0.001 0.000 0.227 26 S C 2.446 177.040 174.600 -0.009 0.000 1.026 26 S CA 1.167 59.308 58.200 -0.098 0.000 0.981 26 S CB -0.790 62.432 63.200 0.036 0.000 0.818 26 S HN 0.411 nan 8.310 nan 0.000 0.472 27 S N 0.134 115.949 115.700 0.191 0.000 2.359 27 S HA -0.143 4.326 4.470 -0.001 0.000 0.224 27 S C 1.741 176.493 174.600 0.253 0.000 1.035 27 S CA 1.164 59.527 58.200 0.272 0.000 1.018 27 S CB -0.772 62.598 63.200 0.283 0.000 0.876 27 S HN 0.624 nan 8.310 nan 0.000 0.448 28 Y N 2.068 122.386 120.300 0.029 0.000 2.181 28 Y HA -0.049 4.501 4.550 -0.001 0.000 0.288 28 Y C 2.408 178.259 175.900 -0.082 0.000 1.146 28 Y CA 0.782 58.877 58.100 -0.008 0.000 1.164 28 Y CB -0.928 37.529 38.460 -0.004 0.000 0.982 28 Y HN 0.114 nan 8.280 nan 0.000 0.515 29 V N -0.846 118.955 119.914 -0.188 0.000 2.295 29 V HA -0.342 3.778 4.120 -0.001 0.000 0.246 29 V C 2.078 177.940 176.094 -0.386 0.000 1.049 29 V CA 2.136 64.218 62.300 -0.365 0.000 1.024 29 V CB -0.985 30.500 31.823 -0.562 0.000 0.648 29 V HN 0.316 nan 8.190 nan 0.000 0.447 30 Y N -0.669 119.500 120.300 -0.218 0.000 2.293 30 Y HA -0.154 4.396 4.550 -0.001 0.000 0.291 30 Y C 2.120 177.964 175.900 -0.093 0.000 1.137 30 Y CA 1.231 59.203 58.100 -0.214 0.000 1.202 30 Y CB -0.647 37.771 38.460 -0.069 0.000 0.990 30 Y HN 0.192 nan 8.280 nan 0.000 0.537 31 L N -0.950 120.360 121.223 0.145 0.000 2.046 31 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 31 L C 2.603 179.532 176.870 0.099 0.000 1.077 31 L CA 1.983 56.913 54.840 0.149 0.000 0.747 31 L CB -1.007 41.173 42.059 0.202 0.000 0.896 31 L HN 0.165 nan 8.230 nan 0.000 0.432 32 S N -0.838 114.873 115.700 0.018 0.000 2.353 32 S HA -0.257 4.213 4.470 -0.001 0.000 0.222 32 S C 2.040 176.721 174.600 0.134 0.000 1.035 32 S CA 1.972 60.226 58.200 0.091 0.000 1.025 32 S CB -0.268 63.021 63.200 0.148 0.000 0.902 32 S HN 0.520 nan 8.310 nan 0.000 0.440 33 M N 0.935 120.395 119.600 -0.233 0.000 2.117 33 M HA -0.083 4.397 4.480 -0.001 0.000 0.262 33 M C 2.501 178.976 176.300 0.292 0.000 1.065 33 M CA 1.569 56.656 55.300 -0.355 0.000 1.114 33 M CB -0.623 31.376 32.600 -1.001 0.000 1.361 33 M HN 0.492 nan 8.290 nan 0.000 0.408 34 A N -0.082 122.925 122.820 0.313 0.000 1.908 34 A HA -0.173 4.147 4.320 -0.001 0.000 0.218 34 A C 2.287 180.078 177.584 0.344 0.000 1.181 34 A CA 2.322 54.616 52.037 0.429 0.000 0.627 34 A CB -0.878 18.303 19.000 0.302 0.000 0.818 34 A HN 0.479 nan 8.150 nan 0.000 0.445 35 S N -1.773 114.075 115.700 0.246 0.000 2.383 35 S HA -0.153 4.317 4.470 -0.001 0.000 0.227 35 S C 1.808 176.511 174.600 0.172 0.000 1.026 35 S CA 1.347 59.659 58.200 0.187 0.000 0.981 35 S CB -0.571 62.719 63.200 0.151 0.000 0.818 35 S HN 0.710 nan 8.310 nan 0.000 0.472 36 Y N 1.521 121.862 120.300 0.069 0.000 2.181 36 Y HA -0.127 4.422 4.550 -0.001 0.000 0.288 36 Y C 1.511 177.293 175.900 -0.197 0.000 1.146 36 Y CA 1.306 59.359 58.100 -0.078 0.000 1.164 36 Y CB -0.455 37.959 38.460 -0.077 0.000 0.982 36 Y HN 0.192 nan 8.280 nan 0.000 0.515 37 F N 0.146 120.198 119.950 0.170 0.000 2.604 37 F HA -0.054 4.473 4.527 -0.001 0.000 0.298 37 F C 1.650 177.469 175.800 0.031 0.000 1.131 37 F CA 0.742 58.790 58.000 0.080 0.000 1.457 37 F CB -0.365 38.814 39.000 0.298 0.000 1.095 37 F HN 0.105 nan 8.300 nan 0.000 0.574 38 N N 0.154 118.934 118.700 0.134 0.000 2.280 38 N HA 0.055 4.794 4.740 -0.001 0.000 0.192 38 N C 0.253 175.770 175.510 0.011 0.000 1.109 38 N CA 0.083 53.189 53.050 0.094 0.000 0.855 38 N CB 0.091 38.645 38.487 0.112 0.000 0.974 38 N HN 0.157 nan 8.380 nan 0.000 0.482 39 R N 1.366 121.816 120.500 -0.082 0.000 2.590 39 R HA -0.003 4.336 4.340 -0.001 0.000 0.274 39 R C 1.301 177.555 176.300 -0.075 0.000 1.061 39 R CA -0.004 56.030 56.100 -0.109 0.000 1.081 39 R CB 0.608 30.768 30.300 -0.234 0.000 0.984 39 R HN 0.291 nan 8.270 nan 0.000 0.448 40 D N 2.058 122.431 120.400 -0.044 0.000 2.263 40 D HA -0.192 4.448 4.640 -0.001 0.000 0.208 40 D C 0.367 176.648 176.300 -0.031 0.000 0.971 40 D CA 1.109 55.096 54.000 -0.022 0.000 0.867 40 D CB 0.037 40.830 40.800 -0.011 0.000 0.929 40 D HN 0.607 nan 8.370 nan 0.000 0.492 41 D N 0.511 120.874 120.400 -0.062 0.000 2.328 41 D HA -0.012 4.627 4.640 -0.001 0.000 0.221 41 D C 1.664 177.915 176.300 -0.082 0.000 1.072 41 D CA -0.097 53.867 54.000 -0.059 0.000 0.850 41 D CB 0.544 41.312 40.800 -0.053 0.000 0.922 41 D HN 0.275 nan 8.370 nan 0.000 0.516 42 V N 0.221 120.064 119.914 -0.118 0.000 3.054 42 V HA 0.368 4.488 4.120 -0.001 0.000 0.227 42 V C 1.032 177.134 176.094 0.013 0.000 1.252 42 V CA 0.321 62.551 62.300 -0.116 0.000 1.279 42 V CB -0.640 30.951 31.823 -0.386 0.000 1.118 42 V HN 0.311 nan 8.190 nan 0.000 0.504 43 A N 1.053 123.886 122.820 0.023 0.000 2.416 43 A HA -0.194 4.125 4.320 -0.001 0.000 0.293 43 A C -0.062 177.605 177.584 0.137 0.000 1.452 43 A CA 0.913 52.998 52.037 0.080 0.000 0.738 43 A CB -1.951 17.086 19.000 0.062 0.000 1.123 43 A HN 0.508 nan 8.150 nan 0.000 0.389 44 L N 1.157 122.507 121.223 0.213 0.000 2.556 44 L HA 0.205 4.544 4.340 -0.001 0.000 0.243 44 L C 1.699 178.736 176.870 0.279 0.000 1.331 44 L CA 0.111 55.103 54.840 0.253 0.000 0.927 44 L CB 0.876 43.073 42.059 0.230 0.000 1.219 44 L HN 0.766 nan 8.230 nan 0.000 0.490 45 S N -0.327 115.477 115.700 0.173 0.000 2.380 45 S HA -0.273 4.196 4.470 -0.001 0.000 0.229 45 S C 1.313 175.980 174.600 0.111 0.000 1.043 45 S CA 2.045 60.326 58.200 0.135 0.000 1.038 45 S CB -0.405 62.837 63.200 0.071 0.000 0.872 45 S HN 0.705 nan 8.310 nan 0.000 0.456 46 N N 0.282 119.017 118.700 0.059 0.000 2.396 46 N HA 0.157 4.896 4.740 -0.001 0.000 0.180 46 N C 1.245 176.698 175.510 -0.094 0.000 1.028 46 N CA 1.001 54.020 53.050 -0.051 0.000 0.893 46 N CB -0.268 38.119 38.487 -0.167 0.000 0.967 46 N HN 0.342 nan 8.380 nan 0.000 0.440 47 F N 1.332 121.204 119.950 -0.130 0.000 2.113 47 F HA -0.036 4.491 4.527 -0.001 0.000 0.297 47 F C 2.451 178.209 175.800 -0.070 0.000 1.103 47 F CA 0.956 58.794 58.000 -0.270 0.000 1.248 47 F CB -0.467 38.190 39.000 -0.573 0.000 0.999 47 F HN 0.010 nan 8.300 nan 0.000 0.475 48 A N -0.096 122.929 122.820 0.341 0.000 1.883 48 A HA -0.241 4.079 4.320 -0.001 0.000 0.217 48 A C 2.341 180.064 177.584 0.231 0.000 1.186 48 A CA 1.847 54.126 52.037 0.403 0.000 0.624 48 A CB -0.705 18.507 19.000 0.354 0.000 0.822 48 A HN 0.213 nan 8.150 nan 0.000 0.444 49 K N -1.020 119.454 120.400 0.123 0.000 2.057 49 K HA -0.169 4.150 4.320 -0.001 0.000 0.207 49 K C 1.808 178.414 176.600 0.009 0.000 1.049 49 K CA 1.751 58.070 56.287 0.053 0.000 0.931 49 K CB -0.529 31.981 32.500 0.016 0.000 0.714 49 K HN 0.410 nan 8.250 nan 0.000 0.440 50 F N 0.953 120.764 119.950 -0.231 0.000 2.134 50 F HA -0.167 4.359 4.527 -0.001 0.000 0.299 50 F C 1.725 177.322 175.800 -0.339 0.000 1.097 50 F CA 1.384 59.155 58.000 -0.381 0.000 1.264 50 F CB -0.452 38.151 39.000 -0.662 0.000 1.001 50 F HN -0.062 nan 8.300 nan 0.000 0.479 51 F N 0.457 120.323 119.950 -0.140 0.000 2.456 51 F HA 0.052 4.579 4.527 -0.001 0.000 0.298 51 F C 2.360 178.045 175.800 -0.192 0.000 1.104 51 F CA 0.745 58.604 58.000 -0.236 0.000 1.435 51 F CB -0.825 38.214 39.000 0.064 0.000 1.078 51 F HN -0.119 nan 8.300 nan 0.000 0.546 52 R N 0.259 120.789 120.500 0.051 0.000 2.092 52 R HA -0.117 4.222 4.340 -0.001 0.000 0.231 52 R C 1.952 178.208 176.300 -0.073 0.000 1.119 52 R CA 1.379 57.497 56.100 0.030 0.000 0.970 52 R CB -0.359 29.970 30.300 0.047 0.000 0.864 52 R HN 0.353 nan 8.270 nan 0.000 0.440 53 E N 0.005 120.104 120.200 -0.169 0.000 2.047 53 E HA -0.128 4.222 4.350 -0.001 0.000 0.191 53 E C 2.109 178.517 176.600 -0.320 0.000 0.987 53 E CA 0.592 56.859 56.400 -0.220 0.000 0.799 53 E CB 0.076 29.636 29.700 -0.234 0.000 0.752 53 E HN 0.044 nan 8.360 nan 0.000 0.449 54 R N 0.602 120.782 120.500 -0.534 0.000 2.091 54 R HA -0.097 4.242 4.340 -0.001 0.000 0.238 54 R C 2.466 178.490 176.300 -0.459 0.000 1.136 54 R CA 1.103 56.761 56.100 -0.737 0.000 0.959 54 R CB -1.105 28.335 30.300 -1.434 0.000 0.856 54 R HN 0.079 nan 8.270 nan 0.000 0.437 55 S N 0.074 115.633 115.700 -0.234 0.000 2.343 55 S HA -0.130 4.340 4.470 -0.001 0.000 0.219 55 S C 1.974 176.579 174.600 0.009 0.000 1.033 55 S CA 1.541 59.769 58.200 0.046 0.000 1.014 55 S CB -0.295 62.979 63.200 0.124 0.000 0.915 55 S HN 0.435 nan 8.310 nan 0.000 0.435 56 A N 1.386 124.183 122.820 -0.038 0.000 1.917 56 A HA 0.022 4.342 4.320 -0.001 0.000 0.219 56 A C 2.428 179.948 177.584 -0.105 0.000 1.182 56 A CA 2.182 54.195 52.037 -0.041 0.000 0.633 56 A CB -1.379 17.592 19.000 -0.049 0.000 0.819 56 A HN 0.769 nan 8.150 nan 0.000 0.448 57 A N -0.357 122.350 122.820 -0.187 0.000 1.898 57 A HA 0.187 4.506 4.320 -0.001 0.000 0.216 57 A C 2.515 179.787 177.584 -0.519 0.000 1.181 57 A CA 2.066 53.895 52.037 -0.347 0.000 0.620 57 A CB -1.001 17.810 19.000 -0.315 0.000 0.819 57 A HN 1.091 nan 8.150 nan 0.000 0.442 58 A N -0.438 122.251 122.820 -0.218 0.000 1.898 58 A HA -0.139 4.181 4.320 -0.001 0.000 0.216 58 A C 2.170 179.743 177.584 -0.018 0.000 1.181 58 A CA 1.882 53.895 52.037 -0.040 0.000 0.620 58 A CB -0.408 18.686 19.000 0.158 0.000 0.819 58 A HN 0.368 nan 8.150 nan 0.000 0.442 59 K N 0.203 120.620 120.400 0.029 0.000 2.063 59 K HA -0.117 4.203 4.320 -0.001 0.000 0.208 59 K C 2.149 178.779 176.600 0.050 0.000 1.048 59 K CA 1.528 57.889 56.287 0.123 0.000 0.928 59 K CB -0.515 32.084 32.500 0.164 0.000 0.713 59 K HN 0.366 nan 8.250 nan 0.000 0.442 60 A N 0.413 123.213 122.820 -0.033 0.000 1.933 60 A HA -0.175 4.145 4.320 -0.001 0.000 0.218 60 A C 1.904 179.536 177.584 0.079 0.000 1.175 60 A CA 1.593 53.623 52.037 -0.011 0.000 0.628 60 A CB -0.804 18.146 19.000 -0.083 0.000 0.814 60 A HN 0.551 nan 8.150 nan 0.000 0.444 61 H N -0.734 118.384 119.070 0.080 0.000 2.353 61 H HA 0.010 4.566 4.556 -0.001 0.000 0.300 61 H C 2.539 177.900 175.328 0.056 0.000 1.090 61 H CA 0.759 56.909 56.048 0.170 0.000 1.327 61 H CB -0.005 29.871 29.762 0.191 0.000 1.383 61 H HN 0.560 nan 8.280 nan 0.000 0.508 62 A N 1.345 124.164 122.820 -0.002 0.000 1.908 62 A HA -0.226 4.093 4.320 -0.001 0.000 0.218 62 A C 2.095 179.588 177.584 -0.152 0.000 1.181 62 A CA 1.840 53.693 52.037 -0.307 0.000 0.627 62 A CB -0.359 18.006 19.000 -1.059 0.000 0.818 62 A HN 0.475 nan 8.150 nan 0.000 0.445 63 E N -0.388 119.804 120.200 -0.013 0.000 2.110 63 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 63 E C 1.884 178.566 176.600 0.137 0.000 0.988 63 E CA 1.062 57.520 56.400 0.098 0.000 0.804 63 E CB -0.098 29.681 29.700 0.132 0.000 0.745 63 E HN 0.349 nan 8.360 nan 0.000 0.458 64 K N 0.641 121.159 120.400 0.197 0.000 2.148 64 K HA -0.065 4.254 4.320 -0.001 0.000 0.204 64 K C 2.178 178.972 176.600 0.323 0.000 1.050 64 K CA 0.650 57.115 56.287 0.296 0.000 0.942 64 K CB -0.198 32.558 32.500 0.428 0.000 0.724 64 K HN 0.208 nan 8.250 nan 0.000 0.446 65 L N 0.347 121.701 121.223 0.218 0.000 2.093 65 L HA -0.092 4.247 4.340 -0.001 0.000 0.208 65 L C 2.359 179.312 176.870 0.139 0.000 1.085 65 L CA 0.825 55.764 54.840 0.165 0.000 0.755 65 L CB -0.378 41.701 42.059 0.032 0.000 0.904 65 L HN 0.051 nan 8.230 nan 0.000 0.435 66 I N -0.231 120.400 120.570 0.101 0.000 2.226 66 I HA -0.265 3.905 4.170 -0.001 0.000 0.245 66 I C 2.438 178.594 176.117 0.065 0.000 1.100 66 I CA 1.332 62.680 61.300 0.081 0.000 1.374 66 I CB -0.216 37.837 38.000 0.089 0.000 1.057 66 I HN 0.283 nan 8.210 nan 0.000 0.413 67 E N -0.111 120.144 120.200 0.091 0.000 2.110 67 E HA -0.272 4.077 4.350 -0.001 0.000 0.193 67 E C 2.053 178.654 176.600 0.002 0.000 0.988 67 E CA 1.316 57.751 56.400 0.059 0.000 0.804 67 E CB -0.160 29.603 29.700 0.105 0.000 0.745 67 E HN 0.488 nan 8.360 nan 0.000 0.458 68 Y N 1.592 121.832 120.300 -0.100 0.000 2.242 68 Y HA -0.274 4.275 4.550 -0.001 0.000 0.291 68 Y C 2.473 178.205 175.900 -0.280 0.000 1.137 68 Y CA 1.890 59.806 58.100 -0.308 0.000 1.181 68 Y CB -0.025 38.027 38.460 -0.680 0.000 0.989 68 Y HN -0.030 nan 8.280 nan 0.000 0.527 69 Q N 0.624 120.375 119.800 -0.082 0.000 2.096 69 Q HA -0.211 4.129 4.340 -0.001 0.000 0.204 69 Q C 1.883 177.770 176.000 -0.188 0.000 0.982 69 Q CA 2.216 57.978 55.803 -0.068 0.000 0.850 69 Q CB -0.399 28.373 28.738 0.057 0.000 0.901 69 Q HN 0.401 nan 8.270 nan 0.000 0.422 70 N N -0.178 118.425 118.700 -0.161 0.000 2.142 70 N HA -0.163 4.576 4.740 -0.001 0.000 0.186 70 N C 1.492 176.857 175.510 -0.241 0.000 1.023 70 N CA 1.300 54.254 53.050 -0.160 0.000 0.852 70 N CB -0.307 38.120 38.487 -0.100 0.000 0.998 70 N HN 0.462 nan 8.380 nan 0.000 0.424 71 Q N 0.379 119.988 119.800 -0.320 0.000 2.181 71 Q HA -0.073 4.267 4.340 -0.001 0.000 0.205 71 Q C 1.045 176.736 176.000 -0.514 0.000 0.980 71 Q CA 1.078 56.657 55.803 -0.373 0.000 0.862 71 Q CB 0.219 28.726 28.738 -0.385 0.000 0.905 71 Q HN 0.116 nan 8.270 nan 0.000 0.429 72 R N -1.199 118.858 120.500 -0.738 0.000 2.297 72 R HA 0.100 4.439 4.340 -0.001 0.000 0.197 72 R C 1.148 177.125 176.300 -0.538 0.000 0.943 72 R CA 0.844 56.411 56.100 -0.888 0.000 1.038 72 R CB 0.418 29.690 30.300 -1.712 0.000 0.957 72 R HN 0.466 nan 8.270 nan 0.000 0.484 73 G N 0.083 108.688 108.800 -0.325 0.000 2.141 73 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.231 73 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.231 73 G C 0.469 175.369 174.900 -0.001 0.000 0.984 73 G CA 0.021 45.041 45.100 -0.134 0.000 0.660 73 G HN 0.592 nan 8.290 nan 0.000 0.525 74 G N -0.897 107.936 108.800 0.054 0.000 2.547 74 G HA2 0.624 4.584 3.960 -0.001 0.000 0.291 74 G HA3 0.624 4.584 3.960 -0.001 0.000 0.291 74 G C -0.195 174.730 174.900 0.042 0.000 1.211 74 G CA -0.683 44.549 45.100 0.220 0.000 0.950 74 G HN 0.303 nan 8.290 nan 0.000 0.504 75 R N -0.529 119.976 120.500 0.009 0.000 2.534 75 R HA 0.376 4.716 4.340 -0.001 0.000 0.301 75 R C -0.718 175.400 176.300 -0.303 0.000 0.961 75 R CA -0.784 55.212 56.100 -0.174 0.000 0.871 75 R CB 1.620 31.785 30.300 -0.225 0.000 1.170 75 R HN 0.275 nan 8.270 nan 0.000 0.446 76 V N 4.447 124.164 119.914 -0.329 0.000 2.555 76 V HA 0.276 4.395 4.120 -0.001 0.000 0.286 76 V C -0.303 175.487 176.094 -0.506 0.000 1.044 76 V CA 0.192 62.338 62.300 -0.257 0.000 1.026 76 V CB 0.127 31.886 31.823 -0.106 0.000 0.981 76 V HN 0.425 nan 8.190 nan 0.000 0.480 77 F N 4.988 124.972 119.950 0.057 0.000 2.553 77 F HA 0.568 5.095 4.527 -0.001 0.000 0.335 77 F C -0.121 175.719 175.800 0.066 0.000 1.148 77 F CA -0.617 57.413 58.000 0.050 0.000 0.963 77 F CB 1.441 40.464 39.000 0.037 0.000 1.217 77 F HN 0.220 nan 8.300 nan 0.000 0.441 78 L N 4.037 125.398 121.223 0.229 0.000 2.307 78 L HA 0.529 4.868 4.340 -0.001 0.000 0.282 78 L C -0.177 176.786 176.870 0.154 0.000 1.051 78 L CA -0.557 54.392 54.840 0.182 0.000 0.804 78 L CB 1.411 43.553 42.059 0.138 0.000 1.197 78 L HN 0.585 nan 8.230 nan 0.000 0.431 79 Q N 0.849 120.732 119.800 0.138 0.000 2.306 79 Q HA 0.451 4.791 4.340 -0.001 0.000 0.269 79 Q C -0.655 175.389 176.000 0.074 0.000 1.053 79 Q CA -0.881 54.980 55.803 0.096 0.000 0.879 79 Q CB 2.036 30.827 28.738 0.089 0.000 1.344 79 Q HN 0.577 nan 8.270 nan 0.000 0.464 80 S N 0.352 116.082 115.700 0.050 0.000 2.579 80 S HA 0.164 4.633 4.470 -0.001 0.000 0.275 80 S C -0.358 174.273 174.600 0.052 0.000 1.345 80 S CA -0.568 57.652 58.200 0.032 0.000 1.031 80 S CB 0.543 63.759 63.200 0.028 0.000 0.892 80 S HN 0.306 nan 8.310 nan 0.000 0.529 81 V N 3.003 122.937 119.914 0.034 0.000 2.350 81 V HA 0.255 4.375 4.120 -0.001 0.000 0.276 81 V C 0.299 176.496 176.094 0.172 0.000 1.028 81 V CA -0.668 61.688 62.300 0.093 0.000 0.860 81 V CB 1.041 32.855 31.823 -0.015 0.000 0.990 81 V HN 0.814 nan 8.190 nan 0.000 0.453 82 E N 5.196 125.521 120.200 0.209 0.000 2.392 82 E HA 0.157 4.507 4.350 -0.001 0.000 0.264 82 E C 0.401 177.280 176.600 0.466 0.000 1.024 82 E CA -0.233 56.298 56.400 0.217 0.000 0.903 82 E CB 0.563 30.267 29.700 0.006 0.000 0.963 82 E HN 0.707 nan 8.360 nan 0.000 0.432 83 K N 3.669 124.276 120.400 0.344 0.000 2.336 83 K HA 0.249 4.569 4.320 -0.001 0.000 0.262 83 K C -2.214 174.514 176.600 0.213 0.000 0.992 83 K CA -1.335 55.108 56.287 0.261 0.000 0.927 83 K CB -0.069 32.505 32.500 0.124 0.000 0.956 83 K HN 0.233 nan 8.250 nan 0.000 0.495 84 P HA 0.043 nan 4.420 nan 0.000 0.272 84 P C -0.354 176.991 177.300 0.075 0.000 1.230 84 P CA -0.213 62.922 63.100 0.059 0.000 0.788 84 P CB 0.596 32.313 31.700 0.029 0.000 0.949 85 E N 0.365 120.632 120.200 0.112 0.000 2.268 85 E HA -0.094 4.255 4.350 -0.001 0.000 0.195 85 E C 0.265 176.763 176.600 -0.170 0.000 0.995 85 E CA 1.311 57.716 56.400 0.008 0.000 0.836 85 E CB -0.116 29.613 29.700 0.048 0.000 0.763 85 E HN 0.358 nan 8.360 nan 0.000 0.491 86 R N -0.808 119.467 120.500 -0.376 0.000 2.808 86 R HA 0.340 4.679 4.340 -0.001 0.000 0.272 86 R C -0.209 175.660 176.300 -0.719 0.000 0.995 86 R CA -0.606 55.071 56.100 -0.706 0.000 0.917 86 R CB 1.441 30.991 30.300 -1.251 0.000 1.217 86 R HN -0.102 nan 8.270 nan 0.000 0.471 87 D N -0.543 119.493 120.400 -0.607 0.000 2.422 87 D HA -0.007 4.633 4.640 -0.001 0.000 0.218 87 D C -0.563 175.423 176.300 -0.524 0.000 1.047 87 D CA 0.839 54.600 54.000 -0.399 0.000 0.885 87 D CB 0.775 41.453 40.800 -0.205 0.000 1.035 87 D HN 0.384 nan 8.370 nan 0.000 0.502 88 D N -0.674 119.284 120.400 -0.736 0.000 2.278 88 D HA 0.107 4.747 4.640 -0.001 0.000 0.245 88 D C -0.457 175.116 176.300 -1.211 0.000 1.052 88 D CA -0.558 53.005 54.000 -0.729 0.000 0.834 88 D CB 1.211 41.808 40.800 -0.337 0.000 1.194 88 D HN -0.038 nan 8.370 nan 0.000 0.481 89 W N 3.205 123.760 121.300 -1.242 0.000 3.102 89 W HA 0.340 4.999 4.660 -0.001 0.000 0.401 89 W C 1.601 177.807 176.519 -0.522 0.000 1.070 89 W CA 0.132 56.979 57.345 -0.829 0.000 1.921 89 W CB 0.130 29.123 29.460 -0.777 0.000 1.118 89 W HN 0.736 nan 8.180 nan 0.000 0.647 90 A N 1.183 123.817 122.820 -0.310 0.000 1.283 90 A HA -0.431 3.889 4.320 -0.001 0.000 0.229 90 A C 0.562 178.264 177.584 0.197 0.000 0.488 90 A CA 2.392 54.429 52.037 0.001 0.000 1.094 90 A CB -1.773 17.237 19.000 0.016 0.000 1.470 90 A HN 0.649 nan 8.150 nan 0.000 0.723 91 N N -3.603 115.249 118.700 0.253 0.000 3.179 91 N HA 0.512 5.252 4.740 -0.001 0.000 0.250 91 N C 0.785 176.556 175.510 0.434 0.000 1.507 91 N CA 0.804 54.090 53.050 0.393 0.000 0.883 91 N CB 0.164 38.884 38.487 0.387 0.000 1.435 91 N HN 1.058 nan 8.380 nan 0.000 0.532 92 G N -0.244 108.733 108.800 0.295 0.000 2.446 92 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.217 92 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.217 92 G C 1.031 175.999 174.900 0.112 0.000 1.168 92 G CA 1.285 46.382 45.100 -0.004 0.000 0.771 92 G HN 0.462 nan 8.290 nan 0.000 0.551 93 L N 0.557 121.676 121.223 -0.173 0.000 2.056 93 L HA 0.072 4.412 4.340 -0.001 0.000 0.207 93 L C 2.628 179.423 176.870 -0.126 0.000 1.078 93 L CA 2.526 57.162 54.840 -0.339 0.000 0.749 93 L CB -0.628 40.853 42.059 -0.964 0.000 0.901 93 L HN 0.423 nan 8.230 nan 0.000 0.433 94 E N -0.819 119.341 120.200 -0.067 0.000 2.077 94 E HA -0.214 4.135 4.350 -0.001 0.000 0.193 94 E C 2.114 178.797 176.600 0.139 0.000 0.989 94 E CA 1.146 57.565 56.400 0.032 0.000 0.800 94 E CB -0.163 29.570 29.700 0.054 0.000 0.746 94 E HN 0.601 nan 8.360 nan 0.000 0.452 95 A N 0.645 123.612 122.820 0.244 0.000 1.877 95 A HA -0.167 4.152 4.320 -0.001 0.000 0.216 95 A C 2.081 179.814 177.584 0.247 0.000 1.186 95 A CA 1.101 53.275 52.037 0.230 0.000 0.620 95 A CB -0.657 18.626 19.000 0.472 0.000 0.822 95 A HN 0.324 nan 8.150 nan 0.000 0.443 96 L N -0.088 121.358 121.223 0.372 0.000 2.042 96 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 96 L C 2.641 179.643 176.870 0.220 0.000 1.076 96 L CA 2.143 57.207 54.840 0.374 0.000 0.749 96 L CB -0.962 41.244 42.059 0.245 0.000 0.893 96 L HN 0.504 nan 8.230 nan 0.000 0.432 97 Q N -1.877 117.995 119.800 0.119 0.000 2.119 97 Q HA -0.161 4.179 4.340 -0.001 0.000 0.201 97 Q C 1.982 178.030 176.000 0.080 0.000 0.972 97 Q CA 1.909 57.756 55.803 0.073 0.000 0.847 97 Q CB -0.154 28.595 28.738 0.019 0.000 0.903 97 Q HN 0.489 nan 8.270 nan 0.000 0.433 98 T N 0.795 115.397 114.554 0.080 0.000 2.746 98 T HA -0.147 4.203 4.350 -0.001 0.000 0.267 98 T C 1.899 176.613 174.700 0.023 0.000 1.039 98 T CA 1.200 63.330 62.100 0.051 0.000 1.142 98 T CB -0.260 68.640 68.868 0.053 0.000 0.866 98 T HN 0.385 nan 8.240 nan 0.000 0.444 99 A N 1.192 124.052 122.820 0.066 0.000 1.933 99 A HA -0.008 4.311 4.320 -0.001 0.000 0.218 99 A C 2.228 179.919 177.584 0.178 0.000 1.175 99 A CA 1.201 53.333 52.037 0.158 0.000 0.628 99 A CB -0.764 18.517 19.000 0.469 0.000 0.814 99 A HN 0.413 nan 8.150 nan 0.000 0.444 100 L N -0.094 121.224 121.223 0.158 0.000 2.046 100 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 100 L C 2.248 179.171 176.870 0.087 0.000 1.077 100 L CA 2.209 57.123 54.840 0.124 0.000 0.747 100 L CB -0.428 41.690 42.059 0.098 0.000 0.896 100 L HN 0.322 nan 8.230 nan 0.000 0.432 101 K N -0.864 119.577 120.400 0.067 0.000 2.026 101 K HA -0.188 4.131 4.320 -0.001 0.000 0.208 101 K C 2.058 178.687 176.600 0.049 0.000 1.048 101 K CA 1.586 57.903 56.287 0.050 0.000 0.929 101 K CB -0.590 31.936 32.500 0.043 0.000 0.713 101 K HN 0.246 nan 8.250 nan 0.000 0.439 102 L N 1.918 123.163 121.223 0.037 0.000 1.990 102 L HA -0.237 4.102 4.340 -0.001 0.000 0.213 102 L C 2.281 179.190 176.870 0.064 0.000 1.072 102 L CA 1.838 56.688 54.840 0.017 0.000 0.755 102 L CB -0.501 41.502 42.059 -0.094 0.000 0.889 102 L HN 0.165 nan 8.230 nan 0.000 0.432 103 Q N -0.102 119.762 119.800 0.107 0.000 2.170 103 Q HA -0.224 4.116 4.340 -0.001 0.000 0.203 103 Q C 2.232 178.282 176.000 0.083 0.000 0.976 103 Q CA 1.684 57.562 55.803 0.124 0.000 0.858 103 Q CB -0.222 28.608 28.738 0.152 0.000 0.907 103 Q HN 0.622 nan 8.270 nan 0.000 0.433 104 K N 0.282 120.722 120.400 0.067 0.000 2.155 104 K HA -0.038 4.281 4.320 -0.001 0.000 0.203 104 K C 2.245 178.871 176.600 0.044 0.000 1.052 104 K CA 1.258 57.575 56.287 0.049 0.000 0.948 104 K CB 0.045 32.569 32.500 0.041 0.000 0.728 104 K HN 0.173 nan 8.250 nan 0.000 0.448 105 S N 0.450 116.179 115.700 0.049 0.000 2.436 105 S HA -0.049 4.420 4.470 -0.001 0.000 0.228 105 S C 2.092 176.723 174.600 0.051 0.000 1.014 105 S CA 0.573 58.800 58.200 0.045 0.000 0.950 105 S CB -0.317 62.911 63.200 0.047 0.000 0.784 105 S HN -0.027 nan 8.310 nan 0.000 0.504 106 V N 2.866 122.818 119.914 0.063 0.000 2.453 106 V HA -0.088 4.031 4.120 -0.001 0.000 0.247 106 V C 2.669 178.795 176.094 0.053 0.000 1.048 106 V CA 1.907 64.248 62.300 0.069 0.000 1.049 106 V CB -1.174 30.706 31.823 0.095 0.000 0.672 106 V HN 0.551 nan 8.190 nan 0.000 0.457 107 N N 0.303 119.031 118.700 0.047 0.000 2.166 107 N HA -0.222 4.518 4.740 -0.001 0.000 0.186 107 N C 1.838 177.361 175.510 0.022 0.000 1.019 107 N CA 1.524 54.592 53.050 0.030 0.000 0.856 107 N CB -0.161 38.341 38.487 0.025 0.000 0.993 107 N HN 0.414 nan 8.380 nan 0.000 0.426 108 Q N 0.180 119.996 119.800 0.026 0.000 2.079 108 Q HA 0.112 4.451 4.340 -0.001 0.000 0.200 108 Q C 1.870 177.886 176.000 0.026 0.000 0.974 108 Q CA 1.844 57.660 55.803 0.022 0.000 0.840 108 Q CB -0.734 28.018 28.738 0.024 0.000 0.898 108 Q HN 0.420 nan 8.270 nan 0.000 0.430 109 A N 0.161 122.999 122.820 0.031 0.000 1.902 109 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 109 A C 2.131 179.734 177.584 0.031 0.000 1.181 109 A CA 1.472 53.528 52.037 0.032 0.000 0.623 109 A CB -0.803 18.219 19.000 0.036 0.000 0.818 109 A HN 0.452 nan 8.150 nan 0.000 0.443 110 L N -0.733 120.506 121.223 0.028 0.000 2.083 110 L HA -0.169 4.170 4.340 -0.001 0.000 0.209 110 L C 2.542 179.444 176.870 0.054 0.000 1.083 110 L CA 0.938 55.794 54.840 0.027 0.000 0.752 110 L CB -0.515 41.552 42.059 0.013 0.000 0.899 110 L HN 0.373 nan 8.230 nan 0.000 0.433 111 L N -0.540 120.705 121.223 0.037 0.000 2.046 111 L HA -0.226 4.113 4.340 -0.001 0.000 0.208 111 L C 2.198 179.116 176.870 0.080 0.000 1.077 111 L CA 1.064 55.929 54.840 0.041 0.000 0.747 111 L CB -0.548 41.515 42.059 0.007 0.000 0.896 111 L HN 0.268 nan 8.230 nan 0.000 0.432 112 D N -0.162 120.271 120.400 0.055 0.000 2.117 112 D HA -0.173 4.466 4.640 -0.001 0.000 0.197 112 D C 2.026 178.358 176.300 0.054 0.000 0.987 112 D CA 0.971 55.000 54.000 0.048 0.000 0.829 112 D CB -0.106 40.714 40.800 0.032 0.000 0.961 112 D HN 0.091 nan 8.370 nan 0.000 0.460 113 L N 0.486 121.744 121.223 0.058 0.000 2.056 113 L HA -0.139 4.200 4.340 -0.001 0.000 0.207 113 L C 2.172 179.076 176.870 0.058 0.000 1.078 113 L CA 1.733 56.603 54.840 0.049 0.000 0.749 113 L CB -0.686 41.398 42.059 0.040 0.000 0.901 113 L HN 0.179 nan 8.230 nan 0.000 0.433 114 H N -0.420 118.655 119.070 0.008 0.000 2.352 114 H HA -0.138 4.417 4.556 -0.001 0.000 0.299 114 H C 1.939 177.276 175.328 0.014 0.000 1.097 114 H CA 1.618 57.674 56.048 0.013 0.000 1.311 114 H CB 0.235 30.000 29.762 0.005 0.000 1.377 114 H HN 0.450 nan 8.280 nan 0.000 0.504 115 A N 0.366 123.265 122.820 0.131 0.000 1.933 115 A HA -0.106 4.214 4.320 -0.001 0.000 0.218 115 A C 2.876 180.459 177.584 -0.003 0.000 1.175 115 A CA 1.580 53.661 52.037 0.074 0.000 0.628 115 A CB -0.838 18.202 19.000 0.066 0.000 0.814 115 A HN 0.301 nan 8.150 nan 0.000 0.444 116 V N -0.260 119.646 119.914 -0.014 0.000 2.358 116 V HA -0.218 3.901 4.120 -0.001 0.000 0.246 116 V C 3.055 179.109 176.094 -0.067 0.000 1.047 116 V CA 1.841 64.115 62.300 -0.043 0.000 1.035 116 V CB -1.195 30.610 31.823 -0.029 0.000 0.658 116 V HN 0.614 nan 8.190 nan 0.000 0.452 117 A N 0.052 122.829 122.820 -0.071 0.000 1.908 117 A HA -0.146 4.174 4.320 -0.001 0.000 0.218 117 A C 2.420 179.946 177.584 -0.096 0.000 1.181 117 A CA 2.212 54.206 52.037 -0.072 0.000 0.627 117 A CB -0.788 18.151 19.000 -0.102 0.000 0.818 117 A HN 0.567 nan 8.150 nan 0.000 0.445 118 A N 0.117 122.851 122.820 -0.144 0.000 1.873 118 A HA -0.178 4.141 4.320 -0.001 0.000 0.215 118 A C 1.838 179.394 177.584 -0.046 0.000 1.186 118 A CA 2.145 54.129 52.037 -0.089 0.000 0.616 118 A CB -0.730 18.240 19.000 -0.051 0.000 0.823 118 A HN 0.586 nan 8.150 nan 0.000 0.442 119 D N -0.600 119.769 120.400 -0.051 0.000 2.178 119 D HA -0.137 4.502 4.640 -0.001 0.000 0.201 119 D C 1.470 177.721 176.300 -0.082 0.000 0.980 119 D CA 1.232 55.199 54.000 -0.056 0.000 0.842 119 D CB 0.011 40.775 40.800 -0.060 0.000 0.948 119 D HN 0.181 nan 8.370 nan 0.000 0.472 120 K N -0.054 120.286 120.400 -0.101 0.000 2.404 120 K HA 0.172 4.491 4.320 -0.001 0.000 0.194 120 K C 0.150 176.731 176.600 -0.033 0.000 1.023 120 K CA 0.084 56.300 56.287 -0.119 0.000 1.094 120 K CB 0.223 32.621 32.500 -0.170 0.000 0.841 120 K HN -0.002 nan 8.250 nan 0.000 0.523 121 S N 2.057 117.745 115.700 -0.018 0.000 3.791 121 S HA -0.143 4.326 4.470 -0.001 0.000 0.393 121 S C -0.440 174.184 174.600 0.041 0.000 0.936 121 S CA 0.624 58.830 58.200 0.010 0.000 1.234 121 S CB -0.989 62.220 63.200 0.015 0.000 0.891 121 S HN 0.412 nan 8.310 nan 0.000 0.519 122 D N 1.059 121.487 120.400 0.047 0.000 2.458 122 D HA 0.314 4.953 4.640 -0.001 0.000 0.258 122 D C -0.989 175.367 176.300 0.094 0.000 1.134 122 D CA -2.100 51.962 54.000 0.103 0.000 0.915 122 D CB 1.055 41.950 40.800 0.158 0.000 1.028 122 D HN 0.161 nan 8.370 nan 0.000 0.508 123 P HA -0.154 nan 4.420 nan 0.000 0.223 123 P C 1.304 178.679 177.300 0.124 0.000 1.151 123 P CA 0.690 63.842 63.100 0.086 0.000 0.787 123 P CB 0.348 32.095 31.700 0.078 0.000 0.788 124 H N -0.220 118.907 119.070 0.095 0.000 2.363 124 H HA 0.044 4.600 4.556 -0.001 0.000 0.301 124 H C 1.951 177.397 175.328 0.196 0.000 1.074 124 H CA 1.256 57.385 56.048 0.136 0.000 1.354 124 H CB -0.318 29.510 29.762 0.109 0.000 1.397 124 H HN 0.042 nan 8.280 nan 0.000 0.516 125 M N 0.556 120.344 119.600 0.313 0.000 2.200 125 M HA -0.132 4.347 4.480 -0.001 0.000 0.265 125 M C 2.460 178.814 176.300 0.089 0.000 1.066 125 M CA 1.951 57.377 55.300 0.210 0.000 1.127 125 M CB -0.022 32.731 32.600 0.255 0.000 1.379 125 M HN 0.357 nan 8.290 nan 0.000 0.420 126 T N -2.498 112.060 114.554 0.005 0.000 2.777 126 T HA -0.193 4.157 4.350 -0.001 0.000 0.266 126 T C 1.386 176.157 174.700 0.118 0.000 1.040 126 T CA 1.769 63.815 62.100 -0.090 0.000 1.141 126 T CB -0.776 67.959 68.868 -0.223 0.000 0.868 126 T HN 0.482 nan 8.240 nan 0.000 0.444 127 D N 0.556 121.003 120.400 0.079 0.000 2.117 127 D HA -0.119 4.521 4.640 -0.001 0.000 0.197 127 D C 1.741 178.074 176.300 0.055 0.000 0.987 127 D CA 0.905 54.938 54.000 0.055 0.000 0.829 127 D CB -0.513 40.288 40.800 0.001 0.000 0.961 127 D HN 0.411 nan 8.370 nan 0.000 0.460 128 F N 0.149 120.027 119.950 -0.120 0.000 2.134 128 F HA -0.088 4.438 4.527 -0.001 0.000 0.299 128 F C 1.778 177.579 175.800 0.001 0.000 1.097 128 F CA 0.864 58.788 58.000 -0.125 0.000 1.264 128 F CB -0.192 38.597 39.000 -0.351 0.000 1.001 128 F HN 0.013 nan 8.300 nan 0.000 0.479 129 L N 0.672 121.892 121.223 -0.006 0.000 2.156 129 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 129 L C 2.233 179.133 176.870 0.049 0.000 1.095 129 L CA 1.519 56.352 54.840 -0.013 0.000 0.770 129 L CB -1.205 40.938 42.059 0.139 0.000 0.914 129 L HN 0.229 nan 8.230 nan 0.000 0.439 130 E N -1.413 118.820 120.200 0.054 0.000 2.072 130 E HA -0.042 4.307 4.350 -0.001 0.000 0.191 130 E C 0.265 176.817 176.600 -0.080 0.000 0.985 130 E CA 0.788 57.181 56.400 -0.011 0.000 0.801 130 E CB 0.131 29.839 29.700 0.013 0.000 0.750 130 E HN 0.218 nan 8.360 nan 0.000 0.452 131 S N -0.063 115.569 115.700 -0.114 0.000 2.594 131 S HA 0.220 4.689 4.470 -0.001 0.000 0.296 131 S C -2.283 172.130 174.600 -0.312 0.000 1.124 131 S CA -1.052 57.035 58.200 -0.189 0.000 1.011 131 S CB 2.032 65.156 63.200 -0.126 0.000 1.016 131 S HN 0.065 nan 8.310 nan 0.000 0.485 132 P HA 0.186 nan 4.420 nan 0.000 0.266 132 P C 0.142 177.064 177.300 -0.630 0.000 1.381 132 P CA -0.065 62.733 63.100 -0.504 0.000 0.940 132 P CB 0.050 31.478 31.700 -0.453 0.000 1.435 133 Y N 0.727 120.814 120.300 -0.355 0.000 2.070 133 Y HA -0.149 4.401 4.550 -0.001 0.000 0.279 133 Y C 2.638 178.390 175.900 -0.246 0.000 1.134 133 Y CA 1.334 59.208 58.100 -0.377 0.000 1.113 133 Y CB -1.453 36.766 38.460 -0.402 0.000 0.981 133 Y HN -0.209 nan 8.280 nan 0.000 0.487 134 L N -0.282 120.909 121.223 -0.054 0.000 2.046 134 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 134 L C 2.515 179.333 176.870 -0.086 0.000 1.077 134 L CA 1.681 56.481 54.840 -0.066 0.000 0.747 134 L CB -0.889 41.120 42.059 -0.084 0.000 0.896 134 L HN 0.326 nan 8.230 nan 0.000 0.432 135 S N -0.774 114.859 115.700 -0.112 0.000 2.382 135 S HA -0.223 4.246 4.470 -0.001 0.000 0.228 135 S C 1.843 176.385 174.600 -0.096 0.000 1.027 135 S CA 1.165 59.305 58.200 -0.101 0.000 0.991 135 S CB -0.402 62.733 63.200 -0.109 0.000 0.823 135 S HN 0.473 nan 8.310 nan 0.000 0.469 136 E N 2.030 122.151 120.200 -0.131 0.000 2.077 136 E HA -0.138 4.212 4.350 -0.001 0.000 0.193 136 E C 1.933 178.508 176.600 -0.041 0.000 0.989 136 E CA 1.526 57.870 56.400 -0.094 0.000 0.800 136 E CB -0.470 29.148 29.700 -0.137 0.000 0.746 136 E HN 0.542 nan 8.360 nan 0.000 0.452 137 S N 0.903 116.578 115.700 -0.043 0.000 2.353 137 S HA -0.180 4.289 4.470 -0.001 0.000 0.222 137 S C 2.219 176.818 174.600 -0.003 0.000 1.035 137 S CA 1.822 60.020 58.200 -0.004 0.000 1.025 137 S CB -0.749 62.449 63.200 -0.004 0.000 0.902 137 S HN 0.450 nan 8.310 nan 0.000 0.440 138 V N 1.062 120.964 119.914 -0.021 0.000 2.490 138 V HA -0.137 3.982 4.120 -0.001 0.000 0.250 138 V C 1.834 177.916 176.094 -0.019 0.000 1.061 138 V CA 1.851 64.139 62.300 -0.019 0.000 1.064 138 V CB -0.806 31.000 31.823 -0.029 0.000 0.670 138 V HN 0.423 nan 8.190 nan 0.000 0.461 139 E N 0.584 120.768 120.200 -0.026 0.000 2.077 139 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 139 E C 2.324 178.915 176.600 -0.015 0.000 0.989 139 E CA 1.941 58.325 56.400 -0.027 0.000 0.800 139 E CB -0.361 29.319 29.700 -0.033 0.000 0.746 139 E HN 0.716 nan 8.360 nan 0.000 0.452 140 T N 1.308 115.864 114.554 0.004 0.000 2.777 140 T HA -0.083 4.266 4.350 -0.001 0.000 0.266 140 T C 1.993 176.719 174.700 0.043 0.000 1.040 140 T CA 0.752 62.871 62.100 0.031 0.000 1.141 140 T CB -0.149 68.745 68.868 0.044 0.000 0.868 140 T HN 0.098 nan 8.240 nan 0.000 0.444 141 I N 0.947 121.539 120.570 0.036 0.000 2.208 141 I HA -0.191 3.978 4.170 -0.001 0.000 0.245 141 I C 2.583 178.708 176.117 0.012 0.000 1.097 141 I CA 1.202 62.525 61.300 0.039 0.000 1.363 141 I CB -0.271 37.746 38.000 0.030 0.000 1.051 141 I HN 0.133 nan 8.210 nan 0.000 0.413 142 K N 1.676 122.068 120.400 -0.012 0.000 2.057 142 K HA -0.206 4.114 4.320 -0.001 0.000 0.206 142 K C 2.051 178.604 176.600 -0.079 0.000 1.050 142 K CA 1.598 57.863 56.287 -0.036 0.000 0.935 142 K CB -0.216 32.261 32.500 -0.039 0.000 0.715 142 K HN 0.106 nan 8.250 nan 0.000 0.439 143 K N 0.104 120.447 120.400 -0.095 0.000 2.026 143 K HA -0.082 4.238 4.320 -0.001 0.000 0.208 143 K C 2.030 178.446 176.600 -0.306 0.000 1.048 143 K CA 1.440 57.591 56.287 -0.226 0.000 0.929 143 K CB -0.148 32.274 32.500 -0.129 0.000 0.713 143 K HN 0.157 nan 8.250 nan 0.000 0.439 144 L N 0.081 121.276 121.223 -0.048 0.000 2.046 144 L HA -0.106 4.233 4.340 -0.001 0.000 0.208 144 L C 2.574 179.466 176.870 0.038 0.000 1.077 144 L CA 1.381 56.269 54.840 0.079 0.000 0.747 144 L CB -0.733 41.433 42.059 0.178 0.000 0.896 144 L HN 0.456 nan 8.230 nan 0.000 0.432 145 G N -0.376 108.426 108.800 0.003 0.000 2.440 145 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.218 145 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.218 145 G C 1.126 176.021 174.900 -0.008 0.000 1.154 145 G CA 0.940 46.043 45.100 0.005 0.000 0.767 145 G HN 0.291 nan 8.290 nan 0.000 0.552 146 D N 0.094 120.456 120.400 -0.064 0.000 2.097 146 D HA -0.081 4.559 4.640 -0.001 0.000 0.195 146 D C 2.262 178.593 176.300 0.052 0.000 0.989 146 D CA 0.887 54.857 54.000 -0.051 0.000 0.827 146 D CB -0.408 40.310 40.800 -0.136 0.000 0.966 146 D HN 0.276 nan 8.370 nan 0.000 0.456 147 H N 0.343 119.445 119.070 0.053 0.000 2.352 147 H HA -0.019 4.536 4.556 -0.001 0.000 0.299 147 H C 2.426 177.754 175.328 -0.001 0.000 1.097 147 H CA 0.582 56.705 56.048 0.126 0.000 1.311 147 H CB -0.510 29.298 29.762 0.077 0.000 1.377 147 H HN 0.231 nan 8.280 nan 0.000 0.504 148 I N 0.093 120.722 120.570 0.099 0.000 2.226 148 I HA -0.242 3.928 4.170 -0.001 0.000 0.245 148 I C 2.304 178.413 176.117 -0.014 0.000 1.100 148 I CA 1.402 62.699 61.300 -0.005 0.000 1.374 148 I CB -0.404 37.602 38.000 0.010 0.000 1.057 148 I HN 0.177 nan 8.210 nan 0.000 0.413 149 T N 0.179 114.750 114.554 0.029 0.000 2.708 149 T HA -0.153 4.196 4.350 -0.001 0.000 0.266 149 T C 2.137 176.872 174.700 0.059 0.000 1.037 149 T CA 1.891 64.012 62.100 0.035 0.000 1.146 149 T CB -0.172 68.718 68.868 0.038 0.000 0.865 149 T HN 0.303 nan 8.240 nan 0.000 0.435 150 S N 1.293 117.060 115.700 0.112 0.000 2.368 150 S HA -0.033 4.437 4.470 -0.001 0.000 0.225 150 S C 1.891 176.556 174.600 0.107 0.000 1.030 150 S CA 0.638 58.945 58.200 0.178 0.000 0.999 150 S CB -0.450 62.970 63.200 0.367 0.000 0.844 150 S HN 0.190 nan 8.310 nan 0.000 0.459 151 L N 1.823 122.980 121.223 -0.109 0.000 2.141 151 L HA 0.067 4.406 4.340 -0.001 0.000 0.209 151 L C 1.948 178.847 176.870 0.048 0.000 1.094 151 L CA 1.670 56.382 54.840 -0.212 0.000 0.763 151 L CB -0.579 41.147 42.059 -0.555 0.000 0.908 151 L HN 0.122 nan 8.230 nan 0.000 0.437 152 K N -0.672 119.734 120.400 0.011 0.000 2.057 152 K HA -0.185 4.134 4.320 -0.001 0.000 0.207 152 K C 2.084 178.772 176.600 0.146 0.000 1.049 152 K CA 1.418 57.744 56.287 0.065 0.000 0.931 152 K CB -0.065 32.440 32.500 0.008 0.000 0.714 152 K HN 0.307 nan 8.250 nan 0.000 0.440 153 K N 0.855 121.324 120.400 0.114 0.000 1.991 153 K HA -0.148 4.171 4.320 -0.001 0.000 0.212 153 K C 2.154 178.836 176.600 0.137 0.000 1.049 153 K CA 1.427 57.780 56.287 0.111 0.000 0.932 153 K CB -0.264 32.295 32.500 0.099 0.000 0.717 153 K HN 0.081 nan 8.250 nan 0.000 0.441 154 L N -0.198 121.127 121.223 0.170 0.000 2.083 154 L HA -0.199 4.140 4.340 -0.001 0.000 0.209 154 L C 2.453 179.424 176.870 0.168 0.000 1.083 154 L CA 0.967 55.910 54.840 0.173 0.000 0.752 154 L CB -0.436 41.753 42.059 0.215 0.000 0.899 154 L HN 0.466 nan 8.230 nan 0.000 0.433 155 W N 1.192 122.509 121.300 0.027 0.000 2.338 155 W HA -0.278 4.381 4.660 -0.001 0.000 0.304 155 W C 2.901 179.423 176.519 0.004 0.000 1.212 155 W CA 2.181 59.539 57.345 0.022 0.000 1.264 155 W CB -0.192 29.273 29.460 0.008 0.000 1.142 155 W HN 0.406 nan 8.180 nan 0.000 0.512 156 S N -0.194 115.619 115.700 0.188 0.000 2.402 156 S HA -0.195 4.274 4.470 -0.001 0.000 0.233 156 S C 1.813 176.377 174.600 -0.061 0.000 1.030 156 S CA 1.770 60.015 58.200 0.074 0.000 1.003 156 S CB -0.702 62.539 63.200 0.068 0.000 0.813 156 S HN 0.128 nan 8.310 nan 0.000 0.477 157 S N 0.922 116.560 115.700 -0.105 0.000 2.315 157 S HA 0.125 4.595 4.470 -0.001 0.000 0.211 157 S C 0.417 174.673 174.600 -0.573 0.000 1.029 157 S CA 0.363 58.383 58.200 -0.300 0.000 0.956 157 S CB -0.292 62.813 63.200 -0.157 0.000 0.918 157 S HN 0.683 nan 8.310 nan 0.000 0.470 158 H N -0.297 118.701 119.070 -0.120 0.000 3.181 158 H HA 0.265 4.821 4.556 -0.001 0.000 0.331 158 H C -2.441 172.666 175.328 -0.368 0.000 0.988 158 H CA -1.478 54.452 56.048 -0.197 0.000 1.449 158 H CB 1.634 31.322 29.762 -0.124 0.000 1.749 158 H HN 0.064 nan 8.280 nan 0.000 0.501 159 P HA -0.135 nan 4.420 nan 0.000 0.215 159 P C 1.738 178.657 177.300 -0.635 0.000 1.153 159 P CA 1.700 64.063 63.100 -1.229 0.000 0.853 159 P CB 0.255 31.106 31.700 -1.414 0.000 0.788 160 G N -0.448 108.168 108.800 -0.307 0.000 2.459 160 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.217 160 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.217 160 G C 1.572 176.440 174.900 -0.053 0.000 1.183 160 G CA 1.019 46.036 45.100 -0.138 0.000 0.776 160 G HN 0.227 nan 8.290 nan 0.000 0.552 161 M N 0.659 120.230 119.600 -0.048 0.000 2.296 161 M HA 0.153 4.632 4.480 -0.001 0.000 0.265 161 M C 2.744 179.123 176.300 0.132 0.000 1.064 161 M CA 1.310 56.627 55.300 0.029 0.000 1.109 161 M CB -0.027 32.567 32.600 -0.010 0.000 1.396 161 M HN 0.302 nan 8.290 nan 0.000 0.430 162 A N 0.604 123.460 122.820 0.060 0.000 1.858 162 A HA -0.210 4.110 4.320 -0.001 0.000 0.216 162 A C 1.845 179.595 177.584 0.276 0.000 1.190 162 A CA 2.028 54.153 52.037 0.146 0.000 0.617 162 A CB -0.818 18.214 19.000 0.053 0.000 0.827 162 A HN 0.639 nan 8.150 nan 0.000 0.443 163 E N -1.785 118.560 120.200 0.242 0.000 2.077 163 E HA -0.215 4.135 4.350 -0.001 0.000 0.193 163 E C 1.919 178.741 176.600 0.371 0.000 0.989 163 E CA 1.483 58.093 56.400 0.349 0.000 0.800 163 E CB -0.332 29.490 29.700 0.204 0.000 0.746 163 E HN 0.782 nan 8.360 nan 0.000 0.452 164 Y N 1.555 121.947 120.300 0.154 0.000 2.114 164 Y HA -0.213 4.336 4.550 -0.001 0.000 0.284 164 Y C 2.017 177.963 175.900 0.078 0.000 1.143 164 Y CA 1.449 59.611 58.100 0.102 0.000 1.135 164 Y CB -0.174 38.309 38.460 0.039 0.000 0.980 164 Y HN -0.074 nan 8.280 nan 0.000 0.499 165 L N -1.372 120.009 121.223 0.263 0.000 2.017 165 L HA -0.228 4.111 4.340 -0.001 0.000 0.208 165 L C 2.343 179.249 176.870 0.060 0.000 1.073 165 L CA 1.705 56.630 54.840 0.141 0.000 0.745 165 L CB -0.834 41.396 42.059 0.285 0.000 0.894 165 L HN 0.253 nan 8.230 nan 0.000 0.432 166 F N 0.997 120.978 119.950 0.051 0.000 2.134 166 F HA -0.259 4.268 4.527 -0.000 0.000 0.299 166 F C 2.551 178.253 175.800 -0.164 0.000 1.097 166 F CA 1.832 59.825 58.000 -0.011 0.000 1.264 166 F CB -0.399 38.656 39.000 0.092 0.000 1.001 166 F HN 0.159 nan 8.300 nan 0.000 0.479 167 N N 0.218 118.987 118.700 0.115 0.000 2.149 167 N HA -0.261 4.478 4.740 -0.001 0.000 0.188 167 N C 1.908 177.244 175.510 -0.290 0.000 1.019 167 N CA 1.480 54.498 53.050 -0.054 0.000 0.857 167 N CB -0.108 38.491 38.487 0.186 0.000 0.997 167 N HN 0.240 nan 8.380 nan 0.000 0.426 168 K N 0.101 120.271 120.400 -0.383 0.000 2.044 168 K HA -0.002 4.318 4.320 -0.001 0.000 0.204 168 K C 1.642 177.993 176.600 -0.414 0.000 1.045 168 K CA 1.439 57.439 56.287 -0.478 0.000 0.951 168 K CB -0.291 31.776 32.500 -0.721 0.000 0.738 168 K HN 0.336 nan 8.250 nan 0.000 0.443 169 H N -1.492 117.440 119.070 -0.230 0.000 2.544 169 H HA 0.134 4.690 4.556 -0.001 0.000 0.269 169 H C 0.945 176.070 175.328 -0.338 0.000 0.970 169 H CA 1.153 57.066 56.048 -0.224 0.000 1.219 169 H CB 0.724 30.405 29.762 -0.135 0.000 1.421 169 H HN 0.153 nan 8.280 nan 0.000 0.555 170 T N -0.093 114.170 114.554 -0.485 0.000 3.114 170 T HA 0.033 4.382 4.350 -0.001 0.000 0.240 170 T C 1.335 175.597 174.700 -0.731 0.000 0.983 170 T CA 0.081 61.746 62.100 -0.724 0.000 1.151 170 T CB 0.146 68.152 68.868 -1.437 0.000 0.974 170 T HN 0.000 nan 8.240 nan 0.000 0.442 171 L N 1.429 122.132 121.223 -0.866 0.000 2.554 171 L HA 0.383 4.722 4.340 -0.001 0.000 0.226 171 L C 1.285 177.908 176.870 -0.412 0.000 1.137 171 L CA 0.261 54.673 54.840 -0.713 0.000 0.863 171 L CB -1.004 40.530 42.059 -0.874 0.000 0.985 171 L HN 0.219 nan 8.230 nan 0.000 0.451 172 G N 0.000 108.594 108.800 -0.344 0.000 5.446 172 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 172 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 172 G CA 0.000 44.967 45.100 -0.222 0.000 0.502 172 G HN 0.000 nan 8.290 nan 0.000 0.925