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 3gad_1_A DATA FIRST_RESID 2 DATA SEQUENCE PCCELITNIS IPDDKAQNAL SEIEDAISNV LGKPVAYIMS NYDYQKNLRF DATA SEQUENCE SGSNEGYCFV RLTSIGGINR SNNSSLADKI TKILSNHLGV KPRRVYIEFR DATA SEQUENCE DCSAQNFAFS GSLFG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.257 177.300 -0.072 0.000 1.155 2 P CA 0.000 63.013 63.100 -0.145 0.000 0.800 2 P CB 0.000 31.656 31.700 -0.074 0.000 0.726 3 C N 0.341 119.604 119.300 -0.061 0.000 2.441 3 C HA 0.710 5.170 4.460 -0.000 0.000 0.318 3 C C -0.096 174.865 174.990 -0.047 0.000 1.222 3 C CA -0.629 58.385 59.018 -0.007 0.000 1.474 3 C CB 1.133 28.907 27.740 0.057 0.000 2.125 3 C HN 0.828 nan 8.230 nan 0.000 0.479 4 C N 3.885 123.155 119.300 -0.050 0.000 2.356 4 C HA 0.498 4.958 4.460 -0.000 0.000 0.324 4 C C -0.246 174.687 174.990 -0.095 0.000 1.167 4 C CA -0.236 58.721 59.018 -0.103 0.000 1.420 4 C CB -0.721 26.956 27.740 -0.105 0.000 2.036 4 C HN 0.964 nan 8.230 nan 0.000 0.435 5 E N 4.133 124.259 120.200 -0.124 0.000 2.081 5 E HA 0.372 4.721 4.350 -0.000 0.000 0.281 5 E C -0.730 175.766 176.600 -0.173 0.000 0.986 5 E CA -0.376 55.966 56.400 -0.097 0.000 0.796 5 E CB 1.474 31.147 29.700 -0.046 0.000 1.085 5 E HN 0.594 nan 8.360 nan 0.000 0.398 6 L N 5.024 126.153 121.223 -0.157 0.000 2.282 6 L HA 0.474 4.814 4.340 -0.000 0.000 0.288 6 L C -1.240 175.522 176.870 -0.180 0.000 1.033 6 L CA -0.204 54.495 54.840 -0.235 0.000 0.807 6 L CB 0.672 42.552 42.059 -0.299 0.000 1.209 6 L HN 0.475 nan 8.230 nan 0.000 0.423 7 I N 4.711 125.206 120.570 -0.124 0.000 2.418 7 I HA 0.515 4.685 4.170 -0.000 0.000 0.287 7 I C -0.260 175.813 176.117 -0.074 0.000 1.008 7 I CA -0.295 60.989 61.300 -0.026 0.000 1.104 7 I CB 1.975 40.064 38.000 0.148 0.000 1.264 7 I HN 0.649 nan 8.210 nan 0.000 0.438 8 T N 2.829 117.336 114.554 -0.078 0.000 2.923 8 T HA 0.264 4.614 4.350 -0.000 0.000 0.311 8 T C -0.092 174.664 174.700 0.093 0.000 1.183 8 T CA -0.718 61.353 62.100 -0.047 0.000 1.020 8 T CB 1.156 69.912 68.868 -0.187 0.000 1.165 8 T HN 0.696 nan 8.240 nan 0.000 0.482 9 N N 3.080 121.865 118.700 0.142 0.000 2.314 9 N HA 0.206 4.946 4.740 -0.000 0.000 0.200 9 N C -0.103 175.633 175.510 0.376 0.000 1.135 9 N CA -0.113 53.043 53.050 0.177 0.000 0.835 9 N CB -0.325 38.239 38.487 0.128 0.000 0.989 9 N HN 0.554 nan 8.380 nan 0.000 0.478 10 I N 1.140 121.920 120.570 0.350 0.000 2.321 10 I HA 0.168 4.338 4.170 -0.000 0.000 0.291 10 I C 0.085 176.383 176.117 0.300 0.000 0.998 10 I CA -0.867 60.609 61.300 0.293 0.000 1.227 10 I CB 1.279 39.392 38.000 0.190 0.000 1.368 10 I HN 0.112 nan 8.210 nan 0.000 0.466 11 S N 8.249 123.966 115.700 0.029 0.000 2.457 11 S HA 0.791 5.261 4.470 -0.000 0.000 0.289 11 S C -0.500 174.003 174.600 -0.161 0.000 1.163 11 S CA -0.631 57.355 58.200 -0.357 0.000 1.078 11 S CB 0.805 63.501 63.200 -0.839 0.000 0.987 11 S HN 0.557 nan 8.310 nan 0.000 0.482 12 I N -0.713 119.745 120.570 -0.186 0.000 2.934 12 I HA 0.693 4.863 4.170 -0.000 0.000 0.306 12 I C -3.054 172.921 176.117 -0.238 0.000 1.110 12 I CA -3.181 58.021 61.300 -0.164 0.000 1.019 12 I CB 1.518 39.462 38.000 -0.093 0.000 1.227 12 I HN 0.310 nan 8.210 nan 0.000 0.434 13 P HA 0.120 nan 4.420 nan 0.000 0.268 13 P C -0.218 176.972 177.300 -0.183 0.000 1.208 13 P CA -0.006 63.004 63.100 -0.150 0.000 0.777 13 P CB 0.518 32.162 31.700 -0.095 0.000 0.875 14 D N 1.058 121.365 120.400 -0.154 0.000 2.133 14 D HA -0.197 4.443 4.640 -0.000 0.000 0.195 14 D C 1.379 177.609 176.300 -0.118 0.000 0.997 14 D CA 1.546 55.457 54.000 -0.147 0.000 0.840 14 D CB -0.451 40.294 40.800 -0.092 0.000 0.947 14 D HN 0.571 nan 8.370 nan 0.000 0.452 15 D N 1.064 121.415 120.400 -0.082 0.000 2.144 15 D HA -0.176 4.464 4.640 -0.000 0.000 0.199 15 D C 1.575 177.846 176.300 -0.049 0.000 0.984 15 D CA 0.965 54.933 54.000 -0.053 0.000 0.834 15 D CB -0.393 40.386 40.800 -0.035 0.000 0.955 15 D HN 0.194 nan 8.370 nan 0.000 0.465 16 K N 0.591 120.952 120.400 -0.065 0.000 2.103 16 K HA 0.106 4.426 4.320 -0.000 0.000 0.204 16 K C 2.407 178.971 176.600 -0.060 0.000 1.052 16 K CA 0.929 57.197 56.287 -0.031 0.000 0.945 16 K CB -0.100 32.382 32.500 -0.030 0.000 0.722 16 K HN 0.153 nan 8.250 nan 0.000 0.443 17 A N 1.882 124.575 122.820 -0.211 0.000 1.883 17 A HA -0.232 4.087 4.320 -0.000 0.000 0.217 17 A C 2.086 179.615 177.584 -0.092 0.000 1.186 17 A CA 1.416 53.242 52.037 -0.352 0.000 0.624 17 A CB -0.461 18.099 19.000 -0.734 0.000 0.822 17 A HN 0.283 nan 8.150 nan 0.000 0.444 18 Q N -0.684 119.070 119.800 -0.077 0.000 2.167 18 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 18 Q C 2.102 178.093 176.000 -0.016 0.000 0.970 18 Q CA 1.191 56.978 55.803 -0.026 0.000 0.855 18 Q CB -0.354 28.369 28.738 -0.025 0.000 0.911 18 Q HN 0.850 nan 8.270 nan 0.000 0.438 19 N N 0.720 119.415 118.700 -0.008 0.000 2.084 19 N HA -0.184 4.556 4.740 -0.000 0.000 0.190 19 N C 1.848 177.311 175.510 -0.078 0.000 1.030 19 N CA 1.260 54.315 53.050 0.008 0.000 0.849 19 N CB 0.021 38.556 38.487 0.080 0.000 1.012 19 N HN 0.167 nan 8.380 nan 0.000 0.423 20 A N 1.839 124.590 122.820 -0.115 0.000 1.883 20 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 20 A C 2.427 179.906 177.584 -0.175 0.000 1.186 20 A CA 1.080 52.927 52.037 -0.317 0.000 0.624 20 A CB -0.856 18.095 19.000 -0.083 0.000 0.822 20 A HN 0.362 nan 8.150 nan 0.000 0.444 21 L N 0.451 121.648 121.223 -0.043 0.000 2.042 21 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 21 L C 3.061 179.904 176.870 -0.045 0.000 1.076 21 L CA 1.750 56.576 54.840 -0.023 0.000 0.749 21 L CB -0.663 41.412 42.059 0.027 0.000 0.893 21 L HN 0.651 nan 8.230 nan 0.000 0.432 22 S N -0.906 114.767 115.700 -0.045 0.000 2.399 22 S HA -0.172 4.297 4.470 -0.000 0.000 0.231 22 S C 1.787 176.358 174.600 -0.048 0.000 1.022 22 S CA 0.946 59.125 58.200 -0.035 0.000 0.983 22 S CB -0.276 62.913 63.200 -0.020 0.000 0.803 22 S HN 0.398 nan 8.310 nan 0.000 0.480 23 E N 1.351 121.498 120.200 -0.088 0.000 2.107 23 E HA 0.059 4.409 4.350 -0.000 0.000 0.191 23 E C 2.130 178.684 176.600 -0.077 0.000 0.982 23 E CA 0.911 57.258 56.400 -0.087 0.000 0.809 23 E CB -0.375 29.233 29.700 -0.153 0.000 0.756 23 E HN 0.619 nan 8.360 nan 0.000 0.459 24 I N 1.191 121.703 120.570 -0.096 0.000 2.226 24 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 24 I C 2.257 178.343 176.117 -0.051 0.000 1.100 24 I CA 1.165 62.419 61.300 -0.076 0.000 1.374 24 I CB -0.230 37.716 38.000 -0.090 0.000 1.057 24 I HN 0.071 nan 8.210 nan 0.000 0.413 25 E N 0.760 120.934 120.200 -0.043 0.000 2.085 25 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 25 E C 1.735 178.320 176.600 -0.025 0.000 0.994 25 E CA 1.548 57.931 56.400 -0.028 0.000 0.801 25 E CB -0.075 29.612 29.700 -0.020 0.000 0.743 25 E HN 0.436 nan 8.360 nan 0.000 0.453 26 D N 0.213 120.598 120.400 -0.026 0.000 2.117 26 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 26 D C 1.847 178.137 176.300 -0.018 0.000 0.987 26 D CA 1.324 55.312 54.000 -0.020 0.000 0.829 26 D CB -0.307 40.483 40.800 -0.016 0.000 0.961 26 D HN 0.187 nan 8.370 nan 0.000 0.460 27 A N 0.558 123.367 122.820 -0.019 0.000 1.902 27 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 27 A C 2.365 179.943 177.584 -0.010 0.000 1.181 27 A CA 0.947 52.976 52.037 -0.014 0.000 0.623 27 A CB -0.722 18.269 19.000 -0.015 0.000 0.818 27 A HN 0.200 nan 8.150 nan 0.000 0.443 28 I N -0.772 119.790 120.570 -0.014 0.000 2.179 28 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 28 I C 2.845 178.957 176.117 -0.008 0.000 1.088 28 I CA 1.518 62.813 61.300 -0.008 0.000 1.357 28 I CB -0.327 37.664 38.000 -0.014 0.000 1.051 28 I HN 0.413 nan 8.210 nan 0.000 0.409 29 S N 1.097 116.789 115.700 -0.013 0.000 2.359 29 S HA -0.211 4.259 4.470 -0.000 0.000 0.224 29 S C 1.854 176.445 174.600 -0.015 0.000 1.035 29 S CA 2.036 60.227 58.200 -0.016 0.000 1.018 29 S CB -0.314 62.871 63.200 -0.024 0.000 0.876 29 S HN 0.402 nan 8.310 nan 0.000 0.448 30 N N 1.047 119.739 118.700 -0.014 0.000 2.039 30 N HA -0.055 4.685 4.740 -0.000 0.000 0.193 30 N C 1.833 177.335 175.510 -0.013 0.000 1.044 30 N CA 1.664 54.706 53.050 -0.013 0.000 0.847 30 N CB -1.072 37.408 38.487 -0.011 0.000 1.030 30 N HN 0.300 nan 8.380 nan 0.000 0.422 31 V N 1.260 121.167 119.914 -0.012 0.000 2.358 31 V HA -0.099 4.021 4.120 -0.000 0.000 0.246 31 V C 2.095 178.178 176.094 -0.018 0.000 1.047 31 V CA 1.219 63.510 62.300 -0.015 0.000 1.035 31 V CB -0.484 31.332 31.823 -0.012 0.000 0.658 31 V HN 0.257 nan 8.190 nan 0.000 0.452 32 L N 0.310 121.525 121.223 -0.013 0.000 2.558 32 L HA 0.273 4.613 4.340 -0.000 0.000 0.225 32 L C 1.657 178.523 176.870 -0.008 0.000 1.128 32 L CA 0.746 55.577 54.840 -0.015 0.000 0.868 32 L CB -0.704 41.347 42.059 -0.013 0.000 1.006 32 L HN 0.584 nan 8.230 nan 0.000 0.454 33 G N 1.265 110.062 108.800 -0.006 0.000 2.273 33 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.280 33 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.280 33 G C 0.012 174.919 174.900 0.011 0.000 1.047 33 G CA 0.217 45.315 45.100 -0.002 0.000 0.869 33 G HN 0.225 nan 8.290 nan 0.000 0.502 34 K N 0.445 120.854 120.400 0.015 0.000 2.270 34 K HA 0.492 4.812 4.320 -0.000 0.000 0.255 34 K C -2.354 174.234 176.600 -0.021 0.000 0.936 34 K CA -2.058 54.258 56.287 0.049 0.000 0.809 34 K CB 2.805 35.363 32.500 0.097 0.000 1.131 34 K HN 0.106 nan 8.250 nan 0.000 0.427 35 P HA 0.063 nan 4.420 nan 0.000 0.272 35 P C 1.065 178.264 177.300 -0.168 0.000 1.223 35 P CA -0.372 62.609 63.100 -0.198 0.000 0.784 35 P CB 0.765 32.247 31.700 -0.364 0.000 0.923 36 V N 1.997 121.841 119.914 -0.116 0.000 2.453 36 V HA -0.304 3.816 4.120 -0.000 0.000 0.252 36 V C 2.630 178.681 176.094 -0.071 0.000 1.068 36 V CA 2.643 64.903 62.300 -0.067 0.000 1.070 36 V CB -1.751 30.043 31.823 -0.048 0.000 0.664 36 V HN 0.701 nan 8.190 nan 0.000 0.461 37 A N -1.167 121.557 122.820 -0.161 0.000 2.093 37 A HA -0.239 4.081 4.320 -0.000 0.000 0.222 37 A C 1.875 179.452 177.584 -0.011 0.000 1.162 37 A CA 1.972 53.917 52.037 -0.153 0.000 0.655 37 A CB -0.584 18.231 19.000 -0.309 0.000 0.805 37 A HN 0.628 nan 8.150 nan 0.000 0.461 38 Y N -1.187 119.080 120.300 -0.056 0.000 2.458 38 Y HA 0.410 4.960 4.550 -0.000 0.000 0.256 38 Y C 0.387 176.261 175.900 -0.043 0.000 1.159 38 Y CA -1.391 56.669 58.100 -0.068 0.000 1.261 38 Y CB -0.166 38.258 38.460 -0.060 0.000 1.119 38 Y HN 0.131 nan 8.280 nan 0.000 0.524 39 I N 1.491 122.127 120.570 0.111 0.000 2.321 39 I HA 0.214 4.384 4.170 -0.000 0.000 0.291 39 I C 0.016 176.170 176.117 0.061 0.000 0.998 39 I CA -0.500 60.836 61.300 0.060 0.000 1.227 39 I CB 1.184 39.199 38.000 0.025 0.000 1.368 39 I HN -0.078 nan 8.210 nan 0.000 0.466 40 M N 6.975 126.611 119.600 0.061 0.000 2.363 40 M HA 0.552 5.031 4.480 -0.000 0.000 0.343 40 M C -0.662 175.659 176.300 0.034 0.000 1.165 40 M CA 0.036 55.376 55.300 0.067 0.000 1.046 40 M CB 1.567 34.228 32.600 0.100 0.000 1.648 40 M HN 0.696 nan 8.290 nan 0.000 0.452 41 S N 3.848 119.567 115.700 0.032 0.000 2.588 41 S HA 0.793 5.263 4.470 -0.000 0.000 0.275 41 S C -1.363 173.257 174.600 0.034 0.000 1.130 41 S CA -0.864 57.344 58.200 0.015 0.000 0.855 41 S CB 2.218 65.419 63.200 0.001 0.000 1.116 41 S HN 0.829 nan 8.310 nan 0.000 0.472 42 N N -0.400 118.319 118.700 0.031 0.000 2.405 42 N HA 0.405 5.145 4.740 -0.000 0.000 0.274 42 N C -2.429 173.136 175.510 0.092 0.000 1.170 42 N CA -0.506 52.586 53.050 0.068 0.000 0.848 42 N CB 1.777 40.300 38.487 0.060 0.000 1.629 42 N HN 0.802 nan 8.380 nan 0.000 0.481 43 Y N 1.510 121.815 120.300 0.009 0.000 2.388 43 Y HA 0.351 4.901 4.550 -0.000 0.000 0.328 43 Y C -1.042 174.891 175.900 0.055 0.000 0.963 43 Y CA -0.708 57.404 58.100 0.020 0.000 1.240 43 Y CB 0.876 39.344 38.460 0.014 0.000 1.118 43 Y HN 0.427 nan 8.280 nan 0.000 0.484 44 D N 5.643 126.131 120.400 0.146 0.000 2.454 44 D HA 0.052 4.692 4.640 -0.000 0.000 0.225 44 D C -1.329 175.091 176.300 0.200 0.000 1.081 44 D CA -0.292 53.811 54.000 0.172 0.000 0.864 44 D CB 0.207 41.057 40.800 0.084 0.000 1.040 44 D HN 0.518 nan 8.370 nan 0.000 0.517 45 Y N 3.747 124.165 120.300 0.197 0.000 2.480 45 Y HA 0.255 4.805 4.550 0.000 0.000 0.341 45 Y C -0.637 175.326 175.900 0.105 0.000 1.031 45 Y CA 0.112 58.318 58.100 0.177 0.000 1.295 45 Y CB 0.488 39.074 38.460 0.211 0.000 1.162 45 Y HN 0.212 nan 8.280 nan 0.000 0.523 46 Q N 7.252 126.825 119.800 -0.379 0.000 2.558 46 Q HA 0.109 4.448 4.340 -0.000 0.000 0.252 46 Q C 0.682 176.411 176.000 -0.452 0.000 1.015 46 Q CA -0.427 55.168 55.803 -0.348 0.000 0.720 46 Q CB 1.489 30.162 28.738 -0.108 0.000 1.215 46 Q HN 0.935 nan 8.270 nan 0.000 0.500 47 K N 0.221 120.226 120.400 -0.659 0.000 2.280 47 K HA -0.038 4.282 4.320 -0.000 0.000 0.202 47 K C 0.518 177.033 176.600 -0.141 0.000 1.047 47 K CA 1.045 57.073 56.287 -0.431 0.000 0.942 47 K CB 0.382 32.708 32.500 -0.290 0.000 0.739 47 K HN 0.110 nan 8.250 nan 0.000 0.457 48 N N 1.032 119.661 118.700 -0.118 0.000 2.270 48 N HA 0.043 4.783 4.740 -0.000 0.000 0.198 48 N C -0.248 175.243 175.510 -0.031 0.000 1.117 48 N CA -0.198 52.820 53.050 -0.053 0.000 0.845 48 N CB 0.143 38.602 38.487 -0.047 0.000 0.980 48 N HN 0.147 nan 8.380 nan 0.000 0.486 49 L N 1.849 123.060 121.223 -0.020 0.000 2.540 49 L HA 0.036 4.376 4.340 -0.000 0.000 0.276 49 L C 0.061 176.952 176.870 0.036 0.000 1.212 49 L CA 0.592 55.452 54.840 0.034 0.000 0.893 49 L CB 0.186 42.310 42.059 0.108 0.000 1.138 49 L HN -0.016 nan 8.230 nan 0.000 0.491 50 R N 5.004 125.490 120.500 -0.022 0.000 2.750 50 R HA 0.617 4.957 4.340 -0.000 0.000 0.281 50 R C -1.531 174.644 176.300 -0.207 0.000 0.972 50 R CA -0.628 55.421 56.100 -0.085 0.000 0.912 50 R CB 2.046 32.297 30.300 -0.083 0.000 1.187 50 R HN 0.623 nan 8.270 nan 0.000 0.464 51 F N 0.680 120.333 119.950 -0.495 0.000 2.591 51 F HA 0.152 4.679 4.527 -0.000 0.000 0.309 51 F C -0.105 175.480 175.800 -0.357 0.000 1.098 51 F CA -0.322 57.282 58.000 -0.660 0.000 0.937 51 F CB 1.997 40.169 39.000 -1.380 0.000 1.250 51 F HN 0.772 nan 8.300 nan 0.000 0.447 52 S N 2.493 117.541 115.700 -1.087 0.000 3.486 52 S HA -0.136 4.334 4.470 -0.000 0.000 0.371 52 S C 0.796 175.178 174.600 -0.363 0.000 1.001 52 S CA 1.228 58.980 58.200 -0.748 0.000 1.164 52 S CB -2.397 60.343 63.200 -0.768 0.000 0.911 52 S HN 2.666 nan 8.310 nan 0.000 0.472 53 G N -1.373 107.256 108.800 -0.286 0.000 2.148 53 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.254 53 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.254 53 G C 0.186 175.014 174.900 -0.120 0.000 0.981 53 G CA 0.731 45.728 45.100 -0.173 0.000 0.670 53 G HN 2.532 nan 8.290 nan 0.000 0.528 54 S N -1.575 114.056 115.700 -0.115 0.000 2.588 54 S HA 0.600 5.070 4.470 -0.000 0.000 0.275 54 S C 0.222 174.803 174.600 -0.031 0.000 1.130 54 S CA 0.111 58.277 58.200 -0.058 0.000 0.855 54 S CB 1.748 64.926 63.200 -0.036 0.000 1.116 54 S HN 0.346 nan 8.310 nan 0.000 0.472 55 N N 0.527 119.227 118.700 -0.001 0.000 2.276 55 N HA 0.071 4.811 4.740 -0.000 0.000 0.212 55 N C -0.211 175.338 175.510 0.064 0.000 1.127 55 N CA -0.139 52.927 53.050 0.026 0.000 0.834 55 N CB 0.122 38.621 38.487 0.020 0.000 1.014 55 N HN 0.650 nan 8.380 nan 0.000 0.491 56 E N 0.107 120.347 120.200 0.067 0.000 2.438 56 E HA 0.018 4.368 4.350 -0.000 0.000 0.261 56 E C 0.460 177.150 176.600 0.149 0.000 1.103 56 E CA -0.220 56.237 56.400 0.096 0.000 0.959 56 E CB 0.568 30.321 29.700 0.088 0.000 0.958 56 E HN 0.269 nan 8.360 nan 0.000 0.447 57 G N 1.702 110.589 108.800 0.145 0.000 2.178 57 G HA2 0.019 3.979 3.960 -0.000 0.000 0.244 57 G HA3 0.019 3.979 3.960 -0.000 0.000 0.244 57 G C -0.957 174.081 174.900 0.231 0.000 1.213 57 G CA 0.512 45.712 45.100 0.167 0.000 0.912 57 G HN 0.425 nan 8.290 nan 0.000 0.474 58 Y N 1.281 121.615 120.300 0.057 0.000 2.558 58 Y HA 0.497 5.047 4.550 -0.000 0.000 0.333 58 Y C -0.956 174.940 175.900 -0.006 0.000 1.125 58 Y CA -1.463 56.649 58.100 0.020 0.000 1.039 58 Y CB 1.263 39.749 38.460 0.044 0.000 1.331 58 Y HN 0.640 nan 8.280 nan 0.000 0.456 59 C N 5.859 124.644 119.300 -0.858 0.000 2.396 59 C HA 0.611 5.071 4.460 -0.000 0.000 0.321 59 C C -1.115 173.299 174.990 -0.960 0.000 1.233 59 C CA -0.844 57.747 59.018 -0.711 0.000 1.440 59 C CB 0.203 27.706 27.740 -0.395 0.000 2.110 59 C HN 0.699 nan 8.230 nan 0.000 0.473 60 F N 3.369 122.888 119.950 -0.718 0.000 2.469 60 F HA 0.798 5.325 4.527 0.000 0.000 0.332 60 F C -0.656 174.971 175.800 -0.289 0.000 1.103 60 F CA -0.602 57.155 58.000 -0.406 0.000 0.979 60 F CB 1.090 40.022 39.000 -0.113 0.000 1.137 60 F HN 0.359 nan 8.300 nan 0.000 0.463 61 V N 6.654 125.906 119.914 -1.103 0.000 2.487 61 V HA 0.499 4.619 4.120 -0.000 0.000 0.298 61 V C -0.689 174.663 176.094 -1.236 0.000 1.028 61 V CA -0.891 60.849 62.300 -0.933 0.000 0.860 61 V CB 1.753 33.212 31.823 -0.607 0.000 0.991 61 V HN 0.750 nan 8.190 nan 0.000 0.427 62 R N 4.285 124.278 120.500 -0.845 0.000 2.288 62 R HA 0.652 4.992 4.340 -0.000 0.000 0.326 62 R C -1.435 174.641 176.300 -0.374 0.000 0.959 62 R CA -0.505 55.256 56.100 -0.566 0.000 0.834 62 R CB 1.149 31.303 30.300 -0.243 0.000 1.157 62 R HN 0.743 nan 8.270 nan 0.000 0.470 63 L N 4.449 125.423 121.223 -0.415 0.000 2.294 63 L HA 0.467 4.807 4.340 -0.000 0.000 0.283 63 L C -1.083 175.709 176.870 -0.130 0.000 1.015 63 L CA -0.197 54.478 54.840 -0.275 0.000 0.831 63 L CB 1.864 43.710 42.059 -0.354 0.000 1.217 63 L HN 0.685 nan 8.230 nan 0.000 0.420 64 T N 2.654 117.157 114.554 -0.084 0.000 2.794 64 T HA 0.484 4.834 4.350 -0.000 0.000 0.280 64 T C -0.566 174.070 174.700 -0.108 0.000 0.987 64 T CA -0.430 61.635 62.100 -0.058 0.000 0.993 64 T CB 1.563 70.421 68.868 -0.016 0.000 0.939 64 T HN 0.519 nan 8.240 nan 0.000 0.449 65 S N 1.985 117.612 115.700 -0.121 0.000 2.546 65 S HA 0.610 5.080 4.470 -0.000 0.000 0.274 65 S C -0.827 173.629 174.600 -0.241 0.000 1.121 65 S CA -0.803 57.280 58.200 -0.194 0.000 0.887 65 S CB 0.754 63.888 63.200 -0.111 0.000 1.094 65 S HN 0.614 nan 8.310 nan 0.000 0.474 66 I N 4.232 124.584 120.570 -0.364 0.000 2.294 66 I HA 0.457 4.627 4.170 -0.000 0.000 0.295 66 I C 1.058 177.050 176.117 -0.209 0.000 1.098 66 I CA 0.479 61.577 61.300 -0.336 0.000 1.277 66 I CB -0.173 37.505 38.000 -0.538 0.000 1.434 66 I HN 0.987 nan 8.210 nan 0.000 0.498 67 G N 4.047 112.765 108.800 -0.136 0.000 2.855 67 G HA2 0.068 4.027 3.960 -0.000 0.000 0.352 67 G HA3 0.068 4.027 3.960 -0.000 0.000 0.352 67 G C 0.657 175.506 174.900 -0.085 0.000 1.415 67 G CA -0.257 44.788 45.100 -0.093 0.000 0.871 67 G HN 1.410 nan 8.290 nan 0.000 0.543 68 G N -1.866 106.893 108.800 -0.068 0.000 2.179 68 G HA2 -0.105 3.854 3.960 -0.000 0.000 0.260 68 G HA3 -0.105 3.854 3.960 -0.000 0.000 0.260 68 G C 0.461 175.315 174.900 -0.076 0.000 0.977 68 G CA 0.784 45.845 45.100 -0.065 0.000 0.641 68 G HN 1.648 nan 8.290 nan 0.000 0.533 69 I N 2.224 122.749 120.570 -0.074 0.000 2.291 69 I HA 0.405 4.575 4.170 -0.000 0.000 0.292 69 I C 0.364 176.413 176.117 -0.113 0.000 1.064 69 I CA -0.384 60.861 61.300 -0.091 0.000 1.269 69 I CB -0.377 37.600 38.000 -0.038 0.000 1.418 69 I HN 0.564 nan 8.210 nan 0.000 0.485 70 N N 4.239 122.838 118.700 -0.169 0.000 3.116 70 N HA 0.310 5.050 4.740 -0.000 0.000 0.244 70 N C 0.378 175.774 175.510 -0.191 0.000 1.485 70 N CA -1.001 51.962 53.050 -0.144 0.000 0.884 70 N CB 1.156 39.581 38.487 -0.102 0.000 1.415 70 N HN 0.217 nan 8.380 nan 0.000 0.524 71 R N -0.072 120.343 120.500 -0.142 0.000 2.080 71 R HA -0.136 4.204 4.340 -0.000 0.000 0.236 71 R C 1.701 177.909 176.300 -0.154 0.000 1.137 71 R CA 2.423 58.437 56.100 -0.144 0.000 0.943 71 R CB -0.718 29.527 30.300 -0.091 0.000 0.846 71 R HN 0.634 nan 8.270 nan 0.000 0.431 72 S N 0.062 115.690 115.700 -0.119 0.000 2.348 72 S HA -0.131 4.339 4.470 -0.000 0.000 0.221 72 S C 1.645 176.171 174.600 -0.124 0.000 1.033 72 S CA 1.610 59.750 58.200 -0.100 0.000 1.010 72 S CB -0.366 62.791 63.200 -0.072 0.000 0.891 72 S HN 0.468 nan 8.310 nan 0.000 0.442 73 N N 2.280 120.894 118.700 -0.144 0.000 2.084 73 N HA -0.039 4.701 4.740 -0.000 0.000 0.190 73 N C 1.509 176.865 175.510 -0.257 0.000 1.030 73 N CA 1.416 54.374 53.050 -0.153 0.000 0.849 73 N CB -1.038 37.370 38.487 -0.132 0.000 1.012 73 N HN 0.442 nan 8.380 nan 0.000 0.423 74 N N 0.307 118.724 118.700 -0.472 0.000 2.069 74 N HA -0.107 4.633 4.740 -0.000 0.000 0.191 74 N C 1.778 177.004 175.510 -0.474 0.000 1.031 74 N CA 0.876 53.336 53.050 -0.984 0.000 0.852 74 N CB -0.779 36.994 38.487 -1.190 0.000 1.018 74 N HN 0.140 nan 8.380 nan 0.000 0.423 75 S N -0.125 115.418 115.700 -0.262 0.000 2.356 75 S HA -0.121 4.348 4.470 -0.000 0.000 0.223 75 S C 2.140 176.706 174.600 -0.056 0.000 1.032 75 S CA 1.682 59.813 58.200 -0.115 0.000 1.005 75 S CB -0.516 62.631 63.200 -0.087 0.000 0.867 75 S HN 0.371 nan 8.310 nan 0.000 0.449 76 S N 0.472 116.133 115.700 -0.065 0.000 2.356 76 S HA 0.031 4.501 4.470 -0.000 0.000 0.223 76 S C 1.882 176.485 174.600 0.004 0.000 1.032 76 S CA 1.354 59.537 58.200 -0.028 0.000 1.005 76 S CB -0.556 62.623 63.200 -0.036 0.000 0.867 76 S HN 0.562 nan 8.310 nan 0.000 0.449 77 L N 1.065 122.302 121.223 0.024 0.000 2.093 77 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 77 L C 2.922 179.877 176.870 0.141 0.000 1.085 77 L CA 1.078 55.977 54.840 0.098 0.000 0.755 77 L CB -0.674 41.502 42.059 0.194 0.000 0.904 77 L HN 0.419 nan 8.230 nan 0.000 0.435 78 A N 0.011 122.955 122.820 0.206 0.000 1.908 78 A HA -0.312 4.008 4.320 -0.000 0.000 0.218 78 A C 1.972 179.595 177.584 0.065 0.000 1.181 78 A CA 2.307 54.447 52.037 0.172 0.000 0.627 78 A CB -0.644 18.464 19.000 0.181 0.000 0.818 78 A HN 0.446 nan 8.150 nan 0.000 0.445 79 D N -0.759 119.668 120.400 0.045 0.000 2.097 79 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 79 D C 1.987 178.299 176.300 0.019 0.000 0.984 79 D CA 1.623 55.639 54.000 0.026 0.000 0.826 79 D CB -0.119 40.691 40.800 0.017 0.000 0.973 79 D HN 0.460 nan 8.370 nan 0.000 0.460 80 K N -0.264 120.147 120.400 0.018 0.000 2.025 80 K HA -0.026 4.294 4.320 -0.000 0.000 0.207 80 K C 2.342 178.941 176.600 -0.001 0.000 1.049 80 K CA 0.936 57.229 56.287 0.010 0.000 0.933 80 K CB -0.067 32.437 32.500 0.007 0.000 0.714 80 K HN 0.247 nan 8.250 nan 0.000 0.438 81 I N 0.885 121.448 120.570 -0.012 0.000 2.315 81 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 81 I C 2.102 178.190 176.117 -0.049 0.000 1.117 81 I CA 1.182 62.453 61.300 -0.048 0.000 1.404 81 I CB -0.384 37.565 38.000 -0.085 0.000 1.071 81 I HN 0.175 nan 8.210 nan 0.000 0.419 82 T N 0.606 115.141 114.554 -0.032 0.000 2.746 82 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 82 T C 1.910 176.609 174.700 -0.000 0.000 1.039 82 T CA 1.198 63.283 62.100 -0.025 0.000 1.142 82 T CB -0.114 68.749 68.868 -0.007 0.000 0.866 82 T HN 0.296 nan 8.240 nan 0.000 0.444 83 K N 0.591 121.000 120.400 0.014 0.000 2.026 83 K HA 0.012 4.332 4.320 -0.000 0.000 0.208 83 K C 2.232 178.867 176.600 0.059 0.000 1.048 83 K CA 1.169 57.475 56.287 0.032 0.000 0.929 83 K CB -0.367 32.152 32.500 0.031 0.000 0.713 83 K HN 0.306 nan 8.250 nan 0.000 0.439 84 I N 1.307 121.909 120.570 0.053 0.000 2.163 84 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 84 I C 2.206 178.394 176.117 0.119 0.000 1.085 84 I CA 1.398 62.755 61.300 0.096 0.000 1.347 84 I CB -0.304 37.677 38.000 -0.031 0.000 1.044 84 I HN 0.124 nan 8.210 nan 0.000 0.408 85 L N -0.488 120.753 121.223 0.030 0.000 2.056 85 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 85 L C 2.722 179.627 176.870 0.059 0.000 1.078 85 L CA 1.343 56.197 54.840 0.023 0.000 0.749 85 L CB -0.648 41.377 42.059 -0.057 0.000 0.901 85 L HN 0.243 nan 8.230 nan 0.000 0.433 86 S N 0.171 115.900 115.700 0.047 0.000 2.356 86 S HA -0.170 4.300 4.470 -0.000 0.000 0.223 86 S C 1.884 176.518 174.600 0.057 0.000 1.032 86 S CA 1.593 59.821 58.200 0.046 0.000 1.005 86 S CB -0.186 63.035 63.200 0.035 0.000 0.867 86 S HN 0.418 nan 8.310 nan 0.000 0.449 87 N N 0.877 119.622 118.700 0.075 0.000 2.084 87 N HA -0.052 4.688 4.740 -0.000 0.000 0.190 87 N C 1.669 177.172 175.510 -0.011 0.000 1.030 87 N CA 1.561 54.628 53.050 0.028 0.000 0.849 87 N CB -0.663 37.844 38.487 0.035 0.000 1.012 87 N HN 0.620 nan 8.380 nan 0.000 0.423 88 H N -1.076 118.007 119.070 0.021 0.000 2.465 88 H HA 0.155 4.711 4.556 -0.000 0.000 0.289 88 H C 0.957 176.313 175.328 0.047 0.000 1.022 88 H CA 0.640 56.707 56.048 0.032 0.000 1.340 88 H CB 0.578 30.365 29.762 0.041 0.000 1.437 88 H HN 0.070 nan 8.280 nan 0.000 0.539 89 L N -1.181 120.142 121.223 0.167 0.000 2.701 89 L HA 0.243 4.583 4.340 -0.000 0.000 0.238 89 L C 1.719 178.640 176.870 0.085 0.000 1.106 89 L CA 0.911 55.830 54.840 0.132 0.000 0.898 89 L CB 0.458 42.595 42.059 0.130 0.000 1.188 89 L HN 0.383 nan 8.230 nan 0.000 0.508 90 G N -0.137 108.703 108.800 0.066 0.000 2.184 90 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.264 90 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.264 90 G C 0.499 175.430 174.900 0.052 0.000 0.975 90 G CA 0.352 45.482 45.100 0.050 0.000 0.642 90 G HN 0.196 nan 8.290 nan 0.000 0.536 91 V N 0.678 120.624 119.914 0.053 0.000 2.872 91 V HA 0.398 4.518 4.120 -0.000 0.000 0.307 91 V C 1.005 177.128 176.094 0.048 0.000 1.072 91 V CA 0.242 62.572 62.300 0.050 0.000 1.148 91 V CB 0.628 32.463 31.823 0.020 0.000 0.954 91 V HN 0.356 nan 8.190 nan 0.000 0.490 92 K N 7.201 127.640 120.400 0.064 0.000 2.350 92 K HA 0.226 4.546 4.320 -0.000 0.000 0.279 92 K C -1.749 174.888 176.600 0.060 0.000 1.027 92 K CA -1.107 55.219 56.287 0.065 0.000 0.969 92 K CB 0.671 33.221 32.500 0.082 0.000 0.954 92 K HN 0.486 nan 8.250 nan 0.000 0.474 93 P HA -0.248 nan 4.420 nan 0.000 0.216 93 P C 0.654 177.996 177.300 0.071 0.000 1.150 93 P CA 1.404 64.532 63.100 0.047 0.000 0.843 93 P CB 0.087 31.814 31.700 0.046 0.000 0.787 94 R N -0.383 120.175 120.500 0.097 0.000 2.339 94 R HA 0.031 4.371 4.340 -0.000 0.000 0.199 94 R C 1.046 177.469 176.300 0.206 0.000 1.018 94 R CA 0.782 56.968 56.100 0.143 0.000 1.036 94 R CB -0.396 29.985 30.300 0.135 0.000 0.899 94 R HN 0.136 nan 8.270 nan 0.000 0.473 95 R N 0.982 121.582 120.500 0.167 0.000 2.767 95 R HA 0.281 4.621 4.340 -0.000 0.000 0.377 95 R C -1.180 175.124 176.300 0.007 0.000 1.151 95 R CA -0.240 55.993 56.100 0.221 0.000 1.046 95 R CB 1.742 32.236 30.300 0.323 0.000 1.404 95 R HN -0.041 nan 8.270 nan 0.000 0.580 96 V N 1.520 121.405 119.914 -0.049 0.000 2.407 96 V HA 0.275 4.395 4.120 -0.000 0.000 0.291 96 V C -1.172 174.894 176.094 -0.048 0.000 1.018 96 V CA -0.897 61.307 62.300 -0.160 0.000 0.842 96 V CB 1.515 33.276 31.823 -0.103 0.000 0.996 96 V HN 0.158 nan 8.190 nan 0.000 0.426 97 Y N 5.873 125.992 120.300 -0.303 0.000 2.364 97 Y HA 0.734 5.284 4.550 -0.000 0.000 0.340 97 Y C -0.395 175.395 175.900 -0.183 0.000 0.975 97 Y CA -1.501 56.528 58.100 -0.118 0.000 1.089 97 Y CB 1.619 40.094 38.460 0.025 0.000 1.192 97 Y HN 0.530 nan 8.280 nan 0.000 0.454 98 I N 5.246 125.543 120.570 -0.455 0.000 2.466 98 I HA 0.349 4.519 4.170 -0.000 0.000 0.289 98 I C -0.758 174.958 176.117 -0.669 0.000 1.026 98 I CA -0.862 60.057 61.300 -0.635 0.000 1.078 98 I CB 2.133 39.803 38.000 -0.551 0.000 1.249 98 I HN 0.529 nan 8.210 nan 0.000 0.429 99 E N 5.938 125.702 120.200 -0.727 0.000 2.171 99 E HA 0.504 4.854 4.350 -0.000 0.000 0.271 99 E C -1.697 174.582 176.600 -0.535 0.000 0.916 99 E CA -0.600 55.545 56.400 -0.424 0.000 0.774 99 E CB 1.324 30.943 29.700 -0.136 0.000 1.128 99 E HN 0.355 nan 8.360 nan 0.000 0.403 100 F N 3.406 123.275 119.950 -0.136 0.000 2.436 100 F HA 0.487 5.014 4.527 -0.000 0.000 0.340 100 F C 0.480 176.237 175.800 -0.072 0.000 1.113 100 F CA -0.843 57.092 58.000 -0.109 0.000 1.022 100 F CB 1.255 40.196 39.000 -0.099 0.000 1.128 100 F HN 0.183 nan 8.300 nan 0.000 0.466 101 R N 1.569 122.119 120.500 0.082 0.000 2.599 101 R HA 0.300 4.639 4.340 -0.000 0.000 0.295 101 R C -1.464 174.850 176.300 0.022 0.000 0.963 101 R CA -0.944 55.181 56.100 0.043 0.000 0.883 101 R CB 2.053 32.364 30.300 0.018 0.000 1.171 101 R HN 0.546 nan 8.270 nan 0.000 0.450 102 D N 0.851 121.257 120.400 0.010 0.000 2.168 102 D HA 0.278 4.918 4.640 -0.000 0.000 0.246 102 D C -0.979 175.306 176.300 -0.025 0.000 1.050 102 D CA -0.201 53.786 54.000 -0.022 0.000 0.857 102 D CB 1.252 42.039 40.800 -0.021 0.000 1.169 102 D HN 0.376 nan 8.370 nan 0.000 0.453 103 C N 3.267 122.531 119.300 -0.061 0.000 2.498 103 C HA 0.699 5.158 4.460 -0.000 0.000 0.316 103 C C 0.019 174.971 174.990 -0.063 0.000 1.209 103 C CA -0.518 58.479 59.018 -0.035 0.000 1.518 103 C CB 0.232 27.968 27.740 -0.006 0.000 2.147 103 C HN 0.706 nan 8.230 nan 0.000 0.483 104 S N 4.197 119.887 115.700 -0.015 0.000 2.576 104 S HA 0.437 4.907 4.470 -0.000 0.000 0.276 104 S C 1.029 175.622 174.600 -0.011 0.000 1.339 104 S CA 0.179 58.369 58.200 -0.015 0.000 1.039 104 S CB 1.428 64.636 63.200 0.012 0.000 0.902 104 S HN 1.459 nan 8.310 nan 0.000 0.516 105 A N 1.444 124.251 122.820 -0.021 0.000 1.972 105 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 105 A C 2.201 179.863 177.584 0.130 0.000 1.169 105 A CA 1.585 53.635 52.037 0.022 0.000 0.635 105 A CB -0.962 18.076 19.000 0.063 0.000 0.810 105 A HN 0.969 nan 8.150 nan 0.000 0.446 106 Q N -0.308 119.547 119.800 0.092 0.000 2.291 106 Q HA -0.119 4.221 4.340 -0.000 0.000 0.205 106 Q C 0.285 176.346 176.000 0.102 0.000 0.970 106 Q CA 1.242 57.101 55.803 0.095 0.000 0.876 106 Q CB -0.013 28.761 28.738 0.060 0.000 0.935 106 Q HN 0.588 nan 8.270 nan 0.000 0.455 107 N N -0.428 118.338 118.700 0.110 0.000 2.273 107 N HA 0.150 4.890 4.740 -0.000 0.000 0.231 107 N C -1.532 174.076 175.510 0.163 0.000 1.134 107 N CA 0.149 53.262 53.050 0.105 0.000 0.856 107 N CB 0.506 39.041 38.487 0.080 0.000 1.068 107 N HN 0.086 nan 8.380 nan 0.000 0.510 108 F N 0.493 120.461 119.950 0.031 0.000 2.581 108 F HA 0.657 5.184 4.527 0.000 0.000 0.311 108 F C -1.108 174.820 175.800 0.213 0.000 1.113 108 F CA -0.966 57.065 58.000 0.051 0.000 0.935 108 F CB 1.635 40.556 39.000 -0.130 0.000 1.232 108 F HN -0.115 nan 8.300 nan 0.000 0.445 109 A N 4.260 127.159 122.820 0.132 0.000 2.454 109 A HA 0.843 5.163 4.320 -0.000 0.000 0.302 109 A C -2.253 175.544 177.584 0.355 0.000 1.079 109 A CA -0.555 51.628 52.037 0.244 0.000 0.731 109 A CB 1.422 20.456 19.000 0.057 0.000 1.299 109 A HN 0.753 nan 8.150 nan 0.000 0.413 110 F N 1.388 121.432 119.950 0.156 0.000 2.574 110 F HA 0.542 5.069 4.527 -0.000 0.000 0.313 110 F C 0.611 176.425 175.800 0.024 0.000 1.130 110 F CA 0.350 58.420 58.000 0.118 0.000 0.936 110 F CB 2.036 41.120 39.000 0.139 0.000 1.219 110 F HN 1.012 nan 8.300 nan 0.000 0.445 111 S N 3.907 119.176 115.700 -0.719 0.000 3.587 111 S HA -0.106 4.364 4.470 -0.000 0.000 0.337 111 S C 1.061 175.484 174.600 -0.294 0.000 1.119 111 S CA 1.774 59.575 58.200 -0.665 0.000 0.976 111 S CB -1.734 60.852 63.200 -1.024 0.000 0.922 111 S HN 2.655 nan 8.310 nan 0.000 0.503 112 G N -1.494 107.204 108.800 -0.170 0.000 2.176 112 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.253 112 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.253 112 G C -0.016 174.852 174.900 -0.054 0.000 0.979 112 G CA 0.421 45.465 45.100 -0.092 0.000 0.641 112 G HN 1.337 nan 8.290 nan 0.000 0.530 113 S N -0.289 115.387 115.700 -0.040 0.000 2.548 113 S HA 0.712 5.182 4.470 -0.000 0.000 0.286 113 S C 0.251 174.888 174.600 0.061 0.000 1.098 113 S CA -0.832 57.369 58.200 0.000 0.000 0.930 113 S CB 1.778 64.968 63.200 -0.017 0.000 1.070 113 S HN 0.464 nan 8.310 nan 0.000 0.480 114 L N 2.179 123.448 121.223 0.077 0.000 2.485 114 L HA 0.232 4.572 4.340 -0.000 0.000 0.275 114 L C 0.040 177.016 176.870 0.178 0.000 1.207 114 L CA -0.043 54.886 54.840 0.148 0.000 0.855 114 L CB -0.007 42.121 42.059 0.116 0.000 1.114 114 L HN 0.610 nan 8.230 nan 0.000 0.485 115 F N 1.378 121.403 119.950 0.124 0.000 2.602 115 F HA 0.343 4.869 4.527 -0.000 0.000 0.367 115 F C 1.064 176.892 175.800 0.046 0.000 1.126 115 F CA 1.760 59.813 58.000 0.088 0.000 1.321 115 F CB 0.692 39.737 39.000 0.076 0.000 1.094 115 F HN 0.612 nan 8.300 nan 0.000 0.594 116 G N 0.000 108.873 108.800 0.121 0.000 5.446 116 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 116 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 116 G CA 0.000 45.025 45.100 -0.125 0.000 0.502 116 G HN 0.000 nan 8.290 nan 0.000 0.925