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_E DATA FIRST_RESID 2 DATA SEQUENCE PCCELITNIS IPDDKAQNAL SEIEDAISNV LGKPVAYIMS NYDYQKNLRF DATA SEQUENCE SGSNEGYCFV RLTSIGGINR SNNSSLADKI TKILSNHLGV KPRRVYIEFR DATA SEQUENCE DCSAQNFAFS GSLFGLE 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 0.000 177.258 177.300 -0.070 0.000 1.155 2 P CA 0.000 63.008 63.100 -0.153 0.000 0.800 2 P CB 0.000 31.648 31.700 -0.086 0.000 0.726 3 C N 0.403 119.663 119.300 -0.065 0.000 2.441 3 C HA 0.698 5.157 4.460 -0.002 0.000 0.318 3 C C -0.099 174.862 174.990 -0.048 0.000 1.222 3 C CA -0.660 58.355 59.018 -0.006 0.000 1.474 3 C CB 1.034 28.808 27.740 0.056 0.000 2.125 3 C HN 0.832 nan 8.230 nan 0.000 0.479 4 C N 4.057 123.328 119.300 -0.048 0.000 2.386 4 C HA 0.524 4.983 4.460 -0.002 0.000 0.318 4 C C -0.246 174.686 174.990 -0.097 0.000 1.128 4 C CA -0.249 58.709 59.018 -0.100 0.000 1.438 4 C CB -0.808 26.874 27.740 -0.097 0.000 1.987 4 C HN 0.970 nan 8.230 nan 0.000 0.426 5 E N 4.273 124.392 120.200 -0.134 0.000 2.081 5 E HA 0.377 4.726 4.350 -0.002 0.000 0.281 5 E C -0.682 175.797 176.600 -0.200 0.000 0.986 5 E CA -0.371 55.960 56.400 -0.115 0.000 0.796 5 E CB 1.411 31.070 29.700 -0.069 0.000 1.085 5 E HN 0.612 nan 8.360 nan 0.000 0.398 6 L N 4.929 126.049 121.223 -0.171 0.000 2.275 6 L HA 0.448 4.787 4.340 -0.002 0.000 0.288 6 L C -1.220 175.537 176.870 -0.188 0.000 1.046 6 L CA -0.155 54.539 54.840 -0.243 0.000 0.805 6 L CB 0.575 42.459 42.059 -0.293 0.000 1.193 6 L HN 0.493 nan 8.230 nan 0.000 0.426 7 I N 4.816 125.308 120.570 -0.130 0.000 2.389 7 I HA 0.510 4.679 4.170 -0.002 0.000 0.288 7 I C -0.155 175.929 176.117 -0.055 0.000 0.999 7 I CA -0.250 61.040 61.300 -0.016 0.000 1.129 7 I CB 1.918 40.021 38.000 0.171 0.000 1.288 7 I HN 0.645 nan 8.210 nan 0.000 0.444 8 T N 3.005 117.513 114.554 -0.076 0.000 2.894 8 T HA 0.260 4.609 4.350 -0.002 0.000 0.309 8 T C -0.066 174.674 174.700 0.066 0.000 1.208 8 T CA -0.722 61.351 62.100 -0.046 0.000 1.016 8 T CB 1.120 69.864 68.868 -0.206 0.000 1.192 8 T HN 0.692 nan 8.240 nan 0.000 0.491 9 N N 2.986 121.751 118.700 0.108 0.000 2.268 9 N HA 0.191 4.930 4.740 -0.002 0.000 0.204 9 N C 0.044 175.753 175.510 0.331 0.000 1.124 9 N CA -0.147 52.970 53.050 0.112 0.000 0.838 9 N CB -0.318 38.213 38.487 0.074 0.000 0.994 9 N HN 0.564 nan 8.380 nan 0.000 0.489 10 I N 0.525 121.297 120.570 0.336 0.000 2.371 10 I HA 0.102 4.271 4.170 -0.002 0.000 0.290 10 I C 0.212 176.549 176.117 0.366 0.000 1.028 10 I CA -0.618 60.868 61.300 0.311 0.000 1.345 10 I CB 1.230 39.351 38.000 0.201 0.000 1.407 10 I HN 0.019 nan 8.210 nan 0.000 0.501 11 S N 8.218 124.016 115.700 0.164 0.000 2.422 11 S HA 0.705 5.174 4.470 -0.002 0.000 0.308 11 S C -0.518 174.023 174.600 -0.099 0.000 1.097 11 S CA -0.604 57.504 58.200 -0.154 0.000 1.099 11 S CB 0.106 63.172 63.200 -0.224 0.000 0.976 11 S HN 0.498 nan 8.310 nan 0.000 0.471 12 I N 1.834 122.301 120.570 -0.172 0.000 2.969 12 I HA 0.712 4.881 4.170 -0.002 0.000 0.307 12 I C -2.873 173.109 176.117 -0.223 0.000 1.149 12 I CA -2.906 58.305 61.300 -0.148 0.000 1.008 12 I CB 1.350 39.301 38.000 -0.082 0.000 1.232 12 I HN 0.325 nan 8.210 nan 0.000 0.435 13 P HA 0.208 nan 4.420 nan 0.000 0.272 13 P C -0.258 176.933 177.300 -0.180 0.000 1.230 13 P CA -0.164 62.846 63.100 -0.150 0.000 0.788 13 P CB 0.563 32.206 31.700 -0.094 0.000 0.949 14 D N 0.539 120.846 120.400 -0.156 0.000 2.123 14 D HA -0.177 4.462 4.640 -0.002 0.000 0.196 14 D C 1.396 177.623 176.300 -0.122 0.000 0.992 14 D CA 1.394 55.301 54.000 -0.156 0.000 0.833 14 D CB -0.438 40.301 40.800 -0.102 0.000 0.954 14 D HN 0.574 nan 8.370 nan 0.000 0.455 15 D N 1.009 121.360 120.400 -0.083 0.000 2.117 15 D HA -0.187 4.452 4.640 -0.002 0.000 0.197 15 D C 1.542 177.814 176.300 -0.047 0.000 0.987 15 D CA 0.952 54.920 54.000 -0.053 0.000 0.829 15 D CB -0.182 40.597 40.800 -0.035 0.000 0.961 15 D HN 0.070 nan 8.370 nan 0.000 0.460 16 K N 1.060 121.425 120.400 -0.059 0.000 2.103 16 K HA 0.107 4.426 4.320 -0.002 0.000 0.204 16 K C 2.353 178.924 176.600 -0.049 0.000 1.052 16 K CA 1.048 57.321 56.287 -0.024 0.000 0.945 16 K CB -0.705 31.783 32.500 -0.020 0.000 0.722 16 K HN 0.272 nan 8.250 nan 0.000 0.443 17 A N 2.090 124.796 122.820 -0.190 0.000 1.883 17 A HA -0.214 4.105 4.320 -0.002 0.000 0.217 17 A C 2.204 179.737 177.584 -0.084 0.000 1.186 17 A CA 1.444 53.297 52.037 -0.306 0.000 0.624 17 A CB -0.388 18.189 19.000 -0.705 0.000 0.822 17 A HN 0.253 nan 8.150 nan 0.000 0.444 18 Q N -0.026 119.730 119.800 -0.074 0.000 2.096 18 Q HA -0.179 4.160 4.340 -0.002 0.000 0.204 18 Q C 1.825 177.813 176.000 -0.019 0.000 0.982 18 Q CA 1.620 57.407 55.803 -0.027 0.000 0.850 18 Q CB -0.590 28.132 28.738 -0.026 0.000 0.901 18 Q HN 0.684 nan 8.270 nan 0.000 0.422 19 N N 0.905 119.598 118.700 -0.011 0.000 2.120 19 N HA -0.115 4.624 4.740 -0.002 0.000 0.188 19 N C 1.709 177.162 175.510 -0.095 0.000 1.024 19 N CA 1.468 54.520 53.050 0.002 0.000 0.852 19 N CB -0.430 38.105 38.487 0.080 0.000 1.003 19 N HN 0.269 nan 8.380 nan 0.000 0.424 20 A N 1.363 124.100 122.820 -0.139 0.000 1.877 20 A HA -0.067 4.252 4.320 -0.002 0.000 0.216 20 A C 2.377 179.841 177.584 -0.199 0.000 1.186 20 A CA 0.992 52.814 52.037 -0.359 0.000 0.620 20 A CB -0.820 18.119 19.000 -0.103 0.000 0.822 20 A HN 0.218 nan 8.150 nan 0.000 0.443 21 L N -0.727 120.463 121.223 -0.056 0.000 2.046 21 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 21 L C 2.924 179.763 176.870 -0.052 0.000 1.077 21 L CA 1.577 56.399 54.840 -0.029 0.000 0.747 21 L CB -0.569 41.505 42.059 0.025 0.000 0.896 21 L HN 0.513 nan 8.230 nan 0.000 0.432 22 S N -0.494 115.175 115.700 -0.051 0.000 2.370 22 S HA -0.187 4.282 4.470 -0.002 0.000 0.226 22 S C 1.915 176.483 174.600 -0.053 0.000 1.033 22 S CA 1.295 59.471 58.200 -0.040 0.000 1.011 22 S CB -0.100 63.086 63.200 -0.025 0.000 0.852 22 S HN 0.373 nan 8.310 nan 0.000 0.457 23 E N 0.923 121.068 120.200 -0.093 0.000 2.077 23 E HA -0.075 4.274 4.350 -0.002 0.000 0.193 23 E C 2.097 178.653 176.600 -0.074 0.000 0.989 23 E CA 1.057 57.406 56.400 -0.086 0.000 0.800 23 E CB -0.468 29.145 29.700 -0.146 0.000 0.746 23 E HN 0.609 nan 8.360 nan 0.000 0.452 24 I N 1.205 121.719 120.570 -0.094 0.000 2.179 24 I HA -0.264 3.905 4.170 -0.002 0.000 0.242 24 I C 2.279 178.367 176.117 -0.049 0.000 1.088 24 I CA 1.185 62.442 61.300 -0.072 0.000 1.357 24 I CB -0.292 37.657 38.000 -0.086 0.000 1.051 24 I HN 0.074 nan 8.210 nan 0.000 0.409 25 E N 0.791 120.965 120.200 -0.043 0.000 2.097 25 E HA -0.258 4.091 4.350 -0.002 0.000 0.196 25 E C 1.715 178.299 176.600 -0.027 0.000 1.000 25 E CA 1.575 57.956 56.400 -0.030 0.000 0.804 25 E CB -0.113 29.573 29.700 -0.023 0.000 0.740 25 E HN 0.469 nan 8.360 nan 0.000 0.454 26 D N 0.235 120.619 120.400 -0.027 0.000 2.117 26 D HA -0.118 4.521 4.640 -0.002 0.000 0.198 26 D C 1.885 178.174 176.300 -0.018 0.000 0.982 26 D CA 1.282 55.269 54.000 -0.021 0.000 0.828 26 D CB -0.322 40.467 40.800 -0.017 0.000 0.967 26 D HN 0.181 nan 8.370 nan 0.000 0.464 27 A N 0.791 123.601 122.820 -0.018 0.000 1.877 27 A HA -0.151 4.168 4.320 -0.002 0.000 0.216 27 A C 2.385 179.964 177.584 -0.008 0.000 1.186 27 A CA 0.999 53.029 52.037 -0.011 0.000 0.620 27 A CB -0.787 18.207 19.000 -0.009 0.000 0.822 27 A HN 0.191 nan 8.150 nan 0.000 0.443 28 I N -0.690 119.873 120.570 -0.012 0.000 2.163 28 I HA -0.241 3.928 4.170 -0.002 0.000 0.243 28 I C 2.856 178.965 176.117 -0.013 0.000 1.085 28 I CA 1.592 62.887 61.300 -0.008 0.000 1.347 28 I CB -0.295 37.695 38.000 -0.017 0.000 1.044 28 I HN 0.421 nan 8.210 nan 0.000 0.408 29 S N 0.885 116.574 115.700 -0.018 0.000 2.370 29 S HA -0.197 4.272 4.470 -0.002 0.000 0.226 29 S C 1.909 176.497 174.600 -0.020 0.000 1.033 29 S CA 1.732 59.918 58.200 -0.023 0.000 1.011 29 S CB -0.285 62.897 63.200 -0.030 0.000 0.852 29 S HN 0.399 nan 8.310 nan 0.000 0.457 30 N N 0.872 119.562 118.700 -0.017 0.000 2.080 30 N HA -0.045 4.694 4.740 -0.002 0.000 0.189 30 N C 1.853 177.354 175.510 -0.015 0.000 1.036 30 N CA 1.601 54.642 53.050 -0.015 0.000 0.846 30 N CB -0.851 37.629 38.487 -0.012 0.000 1.015 30 N HN 0.297 nan 8.380 nan 0.000 0.423 31 V N 1.715 121.621 119.914 -0.013 0.000 2.307 31 V HA -0.111 4.008 4.120 -0.002 0.000 0.245 31 V C 2.247 178.328 176.094 -0.021 0.000 1.045 31 V CA 1.187 63.477 62.300 -0.016 0.000 1.024 31 V CB -0.442 31.374 31.823 -0.012 0.000 0.651 31 V HN 0.232 nan 8.190 nan 0.000 0.449 32 L N 0.322 121.534 121.223 -0.018 0.000 2.492 32 L HA 0.259 4.598 4.340 -0.002 0.000 0.223 32 L C 1.647 178.505 176.870 -0.020 0.000 1.132 32 L CA 0.821 55.647 54.840 -0.023 0.000 0.850 32 L CB -0.767 41.277 42.059 -0.025 0.000 0.966 32 L HN 0.585 nan 8.230 nan 0.000 0.454 33 G N 1.543 110.334 108.800 -0.016 0.000 2.272 33 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.280 33 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.280 33 G C -0.048 174.850 174.900 -0.004 0.000 1.067 33 G CA 0.191 45.283 45.100 -0.012 0.000 0.902 33 G HN 0.409 nan 8.290 nan 0.000 0.500 34 K N 0.562 120.958 120.400 -0.007 0.000 2.378 34 K HA 0.521 4.840 4.320 -0.002 0.000 0.252 34 K C -2.498 174.083 176.600 -0.031 0.000 0.931 34 K CA -2.172 54.122 56.287 0.011 0.000 0.794 34 K CB 2.938 35.457 32.500 0.031 0.000 1.181 34 K HN 0.026 nan 8.250 nan 0.000 0.425 35 P HA -0.013 nan 4.420 nan 0.000 0.271 35 P C 0.884 178.092 177.300 -0.153 0.000 1.218 35 P CA -0.299 62.697 63.100 -0.174 0.000 0.780 35 P CB 0.774 32.271 31.700 -0.339 0.000 0.901 36 V N 2.254 122.101 119.914 -0.112 0.000 2.546 36 V HA -0.298 3.821 4.120 -0.002 0.000 0.254 36 V C 2.574 178.617 176.094 -0.085 0.000 1.076 36 V CA 2.555 64.812 62.300 -0.072 0.000 1.087 36 V CB -1.717 30.076 31.823 -0.051 0.000 0.674 36 V HN 0.688 nan 8.190 nan 0.000 0.470 37 A N -1.034 121.673 122.820 -0.188 0.000 2.032 37 A HA -0.215 4.104 4.320 -0.002 0.000 0.221 37 A C 1.765 179.292 177.584 -0.094 0.000 1.165 37 A CA 1.846 53.756 52.037 -0.212 0.000 0.645 37 A CB -0.554 18.209 19.000 -0.395 0.000 0.807 37 A HN 0.636 nan 8.150 nan 0.000 0.453 38 Y N -1.053 119.222 120.300 -0.042 0.000 2.555 38 Y HA 0.446 4.995 4.550 -0.002 0.000 0.259 38 Y C 0.200 176.085 175.900 -0.024 0.000 1.179 38 Y CA -1.559 56.509 58.100 -0.052 0.000 1.230 38 Y CB -0.341 38.094 38.460 -0.042 0.000 1.146 38 Y HN 0.119 nan 8.280 nan 0.000 0.526 39 I N 1.631 122.265 120.570 0.107 0.000 2.336 39 I HA 0.229 4.398 4.170 -0.002 0.000 0.292 39 I C 0.041 176.201 176.117 0.072 0.000 0.991 39 I CA -0.613 60.724 61.300 0.061 0.000 1.227 39 I CB 1.242 39.253 38.000 0.018 0.000 1.366 39 I HN -0.028 nan 8.210 nan 0.000 0.466 40 M N 6.911 126.557 119.600 0.076 0.000 2.363 40 M HA 0.520 4.999 4.480 -0.002 0.000 0.343 40 M C -0.625 175.699 176.300 0.040 0.000 1.165 40 M CA 0.080 55.427 55.300 0.079 0.000 1.046 40 M CB 1.458 34.126 32.600 0.114 0.000 1.648 40 M HN 0.703 nan 8.290 nan 0.000 0.452 41 S N 3.890 119.612 115.700 0.036 0.000 2.588 41 S HA 0.793 5.262 4.470 -0.002 0.000 0.275 41 S C -1.313 173.309 174.600 0.036 0.000 1.130 41 S CA -0.884 57.326 58.200 0.017 0.000 0.855 41 S CB 2.193 65.394 63.200 0.002 0.000 1.116 41 S HN 0.837 nan 8.310 nan 0.000 0.472 42 N N -0.417 118.301 118.700 0.031 0.000 2.405 42 N HA 0.398 5.137 4.740 -0.002 0.000 0.274 42 N C -2.412 173.154 175.510 0.092 0.000 1.170 42 N CA -0.526 52.566 53.050 0.070 0.000 0.848 42 N CB 1.746 40.270 38.487 0.062 0.000 1.629 42 N HN 0.799 nan 8.380 nan 0.000 0.481 43 Y N 1.587 121.893 120.300 0.011 0.000 2.464 43 Y HA 0.334 4.883 4.550 -0.002 0.000 0.326 43 Y C -0.969 174.968 175.900 0.062 0.000 0.969 43 Y CA -0.745 57.369 58.100 0.024 0.000 1.270 43 Y CB 0.757 39.228 38.460 0.019 0.000 1.103 43 Y HN 0.449 nan 8.280 nan 0.000 0.491 44 D N 5.359 125.843 120.400 0.140 0.000 2.412 44 D HA 0.040 4.679 4.640 -0.002 0.000 0.224 44 D C -1.278 175.147 176.300 0.208 0.000 1.093 44 D CA -0.222 53.882 54.000 0.173 0.000 0.850 44 D CB 0.224 41.078 40.800 0.088 0.000 1.046 44 D HN 0.515 nan 8.370 nan 0.000 0.507 45 Y N 3.997 124.419 120.300 0.204 0.000 2.531 45 Y HA 0.241 4.790 4.550 -0.002 0.000 0.347 45 Y C -0.607 175.361 175.900 0.112 0.000 1.024 45 Y CA 0.031 58.246 58.100 0.191 0.000 1.306 45 Y CB 0.433 39.024 38.460 0.219 0.000 1.149 45 Y HN 0.224 nan 8.280 nan 0.000 0.527 46 Q N 7.136 126.700 119.800 -0.392 0.000 2.558 46 Q HA 0.109 4.448 4.340 -0.002 0.000 0.252 46 Q C 0.697 176.438 176.000 -0.433 0.000 1.015 46 Q CA -0.410 55.195 55.803 -0.330 0.000 0.720 46 Q CB 1.406 30.083 28.738 -0.102 0.000 1.215 46 Q HN 0.916 nan 8.270 nan 0.000 0.500 47 K N 0.054 120.089 120.400 -0.608 0.000 2.283 47 K HA -0.028 4.291 4.320 -0.002 0.000 0.202 47 K C 0.617 177.126 176.600 -0.153 0.000 1.048 47 K CA 0.991 57.025 56.287 -0.420 0.000 0.948 47 K CB 0.388 32.719 32.500 -0.281 0.000 0.742 47 K HN 0.101 nan 8.250 nan 0.000 0.458 48 N N 0.978 119.604 118.700 -0.125 0.000 2.322 48 N HA 0.034 4.773 4.740 -0.002 0.000 0.194 48 N C -0.234 175.246 175.510 -0.050 0.000 1.126 48 N CA -0.169 52.842 53.050 -0.064 0.000 0.845 48 N CB 0.090 38.546 38.487 -0.052 0.000 0.976 48 N HN 0.137 nan 8.380 nan 0.000 0.475 49 L N 1.886 123.081 121.223 -0.047 0.000 2.540 49 L HA -0.002 4.337 4.340 -0.002 0.000 0.276 49 L C 0.155 177.008 176.870 -0.029 0.000 1.212 49 L CA 0.742 55.574 54.840 -0.013 0.000 0.893 49 L CB 0.153 42.246 42.059 0.057 0.000 1.138 49 L HN -0.006 nan 8.230 nan 0.000 0.491 50 R N 4.860 125.309 120.500 -0.085 0.000 2.750 50 R HA 0.622 4.961 4.340 -0.002 0.000 0.281 50 R C -1.513 174.642 176.300 -0.241 0.000 0.972 50 R CA -0.630 55.396 56.100 -0.123 0.000 0.912 50 R CB 2.036 32.275 30.300 -0.102 0.000 1.187 50 R HN 0.611 nan 8.270 nan 0.000 0.464 51 F N 0.341 120.004 119.950 -0.477 0.000 2.608 51 F HA 0.206 4.733 4.527 -0.001 0.000 0.309 51 F C 0.247 175.854 175.800 -0.321 0.000 1.103 51 F CA -0.400 57.234 58.000 -0.610 0.000 0.954 51 F CB 2.227 40.507 39.000 -1.201 0.000 1.267 51 F HN 0.628 nan 8.300 nan 0.000 0.444 52 S N 3.686 118.756 115.700 -1.049 0.000 3.533 52 S HA -0.177 4.292 4.470 -0.002 0.000 0.347 52 S C 0.888 175.277 174.600 -0.351 0.000 1.101 52 S CA 1.714 59.468 58.200 -0.743 0.000 1.009 52 S CB -1.793 60.958 63.200 -0.749 0.000 0.916 52 S HN 2.556 nan 8.310 nan 0.000 0.496 53 G N -0.746 107.891 108.800 -0.272 0.000 2.153 53 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.252 53 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.252 53 G C 0.123 174.952 174.900 -0.118 0.000 0.994 53 G CA 1.026 46.028 45.100 -0.163 0.000 0.698 53 G HN 2.273 nan 8.290 nan 0.000 0.521 54 S N -1.536 114.093 115.700 -0.118 0.000 2.627 54 S HA 0.671 5.140 4.470 -0.002 0.000 0.283 54 S C 0.377 174.953 174.600 -0.039 0.000 1.127 54 S CA -0.429 57.733 58.200 -0.063 0.000 0.863 54 S CB 1.717 64.891 63.200 -0.044 0.000 1.121 54 S HN 0.020 nan 8.310 nan 0.000 0.479 55 N N 1.117 119.810 118.700 -0.012 0.000 2.313 55 N HA 0.120 4.859 4.740 -0.002 0.000 0.207 55 N C -0.007 175.530 175.510 0.045 0.000 1.141 55 N CA -0.002 53.054 53.050 0.010 0.000 0.830 55 N CB 0.107 38.599 38.487 0.009 0.000 1.008 55 N HN 0.722 nan 8.380 nan 0.000 0.481 56 E N 0.614 120.845 120.200 0.052 0.000 2.418 56 E HA 0.086 4.435 4.350 -0.002 0.000 0.261 56 E C 0.464 177.140 176.600 0.126 0.000 1.070 56 E CA -0.225 56.223 56.400 0.080 0.000 0.931 56 E CB 0.775 30.521 29.700 0.076 0.000 0.954 56 E HN 0.210 nan 8.360 nan 0.000 0.439 57 G N 2.542 111.415 108.800 0.123 0.000 2.187 57 G HA2 -0.021 3.938 3.960 -0.002 0.000 0.239 57 G HA3 -0.021 3.938 3.960 -0.002 0.000 0.239 57 G C -0.947 174.067 174.900 0.190 0.000 1.200 57 G CA 0.489 45.673 45.100 0.139 0.000 0.888 57 G HN 0.470 nan 8.290 nan 0.000 0.482 58 Y N 1.103 121.411 120.300 0.014 0.000 2.552 58 Y HA 0.503 5.053 4.550 -0.001 0.000 0.337 58 Y C -0.882 174.981 175.900 -0.062 0.000 1.094 58 Y CA -1.371 56.704 58.100 -0.041 0.000 1.028 58 Y CB 1.318 39.758 38.460 -0.034 0.000 1.321 58 Y HN 0.667 nan 8.280 nan 0.000 0.456 59 C N 5.351 124.053 119.300 -0.995 0.000 2.441 59 C HA 0.632 5.091 4.460 -0.002 0.000 0.318 59 C C -1.287 173.122 174.990 -0.968 0.000 1.222 59 C CA -0.843 57.724 59.018 -0.752 0.000 1.474 59 C CB 0.498 27.980 27.740 -0.431 0.000 2.125 59 C HN 0.680 nan 8.230 nan 0.000 0.479 60 F N 3.246 122.839 119.950 -0.595 0.000 2.467 60 F HA 0.778 5.304 4.527 -0.001 0.000 0.336 60 F C -0.752 174.922 175.800 -0.210 0.000 1.123 60 F CA -0.733 57.093 58.000 -0.289 0.000 0.964 60 F CB 1.079 40.078 39.000 -0.002 0.000 1.136 60 F HN 0.364 nan 8.300 nan 0.000 0.447 61 V N 6.868 126.237 119.914 -0.908 0.000 2.495 61 V HA 0.525 4.644 4.120 -0.002 0.000 0.298 61 V C -0.629 174.781 176.094 -1.141 0.000 1.031 61 V CA -0.879 60.917 62.300 -0.840 0.000 0.871 61 V CB 1.800 33.315 31.823 -0.514 0.000 0.988 61 V HN 0.744 nan 8.190 nan 0.000 0.432 62 R N 4.116 124.103 120.500 -0.854 0.000 2.360 62 R HA 0.652 4.991 4.340 -0.002 0.000 0.318 62 R C -1.559 174.518 176.300 -0.372 0.000 0.950 62 R CA -0.639 55.109 56.100 -0.586 0.000 0.837 62 R CB 1.258 31.360 30.300 -0.330 0.000 1.165 62 R HN 0.593 nan 8.270 nan 0.000 0.458 63 L N 4.004 124.993 121.223 -0.390 0.000 2.280 63 L HA 0.505 4.844 4.340 -0.002 0.000 0.287 63 L C -1.187 175.602 176.870 -0.135 0.000 1.023 63 L CA 0.203 54.890 54.840 -0.255 0.000 0.819 63 L CB 2.038 43.920 42.059 -0.294 0.000 1.212 63 L HN 0.634 nan 8.230 nan 0.000 0.420 64 T N 3.325 117.822 114.554 -0.094 0.000 2.797 64 T HA 0.664 5.013 4.350 -0.002 0.000 0.279 64 T C -0.720 173.899 174.700 -0.135 0.000 0.991 64 T CA -0.540 61.514 62.100 -0.077 0.000 0.979 64 T CB 1.399 70.244 68.868 -0.039 0.000 0.943 64 T HN 0.613 nan 8.240 nan 0.000 0.444 65 S N 1.927 117.535 115.700 -0.153 0.000 2.541 65 S HA 0.572 5.041 4.470 -0.002 0.000 0.271 65 S C -0.888 173.547 174.600 -0.277 0.000 1.133 65 S CA -0.812 57.249 58.200 -0.231 0.000 0.876 65 S CB 0.729 63.849 63.200 -0.133 0.000 1.105 65 S HN 0.617 nan 8.310 nan 0.000 0.470 66 I N 4.384 124.708 120.570 -0.410 0.000 2.311 66 I HA 0.458 4.627 4.170 -0.002 0.000 0.297 66 I C 1.089 177.072 176.117 -0.223 0.000 1.131 66 I CA 0.583 61.670 61.300 -0.355 0.000 1.289 66 I CB -0.462 37.214 38.000 -0.540 0.000 1.446 66 I HN 0.993 nan 8.210 nan 0.000 0.524 67 G N 3.949 112.663 108.800 -0.143 0.000 2.829 67 G HA2 0.111 4.070 3.960 -0.002 0.000 0.628 67 G HA3 0.111 4.070 3.960 -0.002 0.000 0.628 67 G C 0.563 175.413 174.900 -0.084 0.000 1.412 67 G CA -0.314 44.729 45.100 -0.094 0.000 0.864 67 G HN 1.381 nan 8.290 nan 0.000 0.544 68 G N -1.730 107.032 108.800 -0.065 0.000 2.159 68 G HA2 -0.077 3.882 3.960 -0.002 0.000 0.256 68 G HA3 -0.077 3.882 3.960 -0.002 0.000 0.256 68 G C 0.408 175.269 174.900 -0.065 0.000 0.977 68 G CA 0.751 45.815 45.100 -0.060 0.000 0.652 68 G HN 1.644 nan 8.290 nan 0.000 0.531 69 I N 2.111 122.645 120.570 -0.061 0.000 2.291 69 I HA 0.413 4.582 4.170 -0.002 0.000 0.292 69 I C 0.303 176.364 176.117 -0.093 0.000 1.064 69 I CA -0.530 60.730 61.300 -0.067 0.000 1.269 69 I CB -0.245 37.746 38.000 -0.015 0.000 1.418 69 I HN 0.545 nan 8.210 nan 0.000 0.485 70 N N 4.091 122.703 118.700 -0.147 0.000 3.046 70 N HA 0.321 5.060 4.740 -0.002 0.000 0.243 70 N C 0.373 175.776 175.510 -0.178 0.000 1.452 70 N CA -1.007 51.965 53.050 -0.129 0.000 0.882 70 N CB 1.203 39.634 38.487 -0.092 0.000 1.425 70 N HN 0.227 nan 8.380 nan 0.000 0.517 71 R N -0.084 120.335 120.500 -0.136 0.000 2.083 71 R HA -0.139 4.200 4.340 -0.002 0.000 0.237 71 R C 1.644 177.851 176.300 -0.155 0.000 1.137 71 R CA 2.343 58.357 56.100 -0.143 0.000 0.951 71 R CB -0.613 29.632 30.300 -0.092 0.000 0.851 71 R HN 0.635 nan 8.270 nan 0.000 0.434 72 S N 0.135 115.764 115.700 -0.119 0.000 2.353 72 S HA -0.132 4.337 4.470 -0.002 0.000 0.222 72 S C 1.624 176.147 174.600 -0.127 0.000 1.035 72 S CA 1.665 59.804 58.200 -0.102 0.000 1.025 72 S CB -0.314 62.842 63.200 -0.073 0.000 0.902 72 S HN 0.459 nan 8.310 nan 0.000 0.440 73 N N 2.074 120.685 118.700 -0.148 0.000 2.142 73 N HA -0.003 4.736 4.740 -0.002 0.000 0.186 73 N C 1.481 176.830 175.510 -0.268 0.000 1.023 73 N CA 1.190 54.147 53.050 -0.156 0.000 0.852 73 N CB -0.921 37.489 38.487 -0.129 0.000 0.998 73 N HN 0.425 nan 8.380 nan 0.000 0.424 74 N N 0.177 118.591 118.700 -0.477 0.000 2.120 74 N HA -0.098 4.641 4.740 -0.002 0.000 0.188 74 N C 1.755 176.942 175.510 -0.539 0.000 1.024 74 N CA 0.813 53.249 53.050 -1.024 0.000 0.852 74 N CB -0.687 37.099 38.487 -1.169 0.000 1.003 74 N HN 0.135 nan 8.380 nan 0.000 0.424 75 S N -0.173 115.355 115.700 -0.287 0.000 2.355 75 S HA -0.095 4.374 4.470 -0.002 0.000 0.222 75 S C 2.129 176.689 174.600 -0.067 0.000 1.031 75 S CA 1.568 59.689 58.200 -0.131 0.000 0.993 75 S CB -0.509 62.633 63.200 -0.096 0.000 0.859 75 S HN 0.343 nan 8.310 nan 0.000 0.453 76 S N 0.584 116.239 115.700 -0.075 0.000 2.356 76 S HA 0.001 4.470 4.470 -0.002 0.000 0.223 76 S C 1.870 176.472 174.600 0.003 0.000 1.032 76 S CA 1.477 59.657 58.200 -0.033 0.000 1.005 76 S CB -0.577 62.600 63.200 -0.039 0.000 0.867 76 S HN 0.572 nan 8.310 nan 0.000 0.449 77 L N 1.001 122.235 121.223 0.020 0.000 2.093 77 L HA -0.009 4.330 4.340 -0.002 0.000 0.208 77 L C 2.906 179.878 176.870 0.170 0.000 1.085 77 L CA 1.006 55.913 54.840 0.112 0.000 0.755 77 L CB -0.651 41.537 42.059 0.216 0.000 0.904 77 L HN 0.415 nan 8.230 nan 0.000 0.435 78 A N 0.139 123.097 122.820 0.230 0.000 1.908 78 A HA -0.322 3.997 4.320 -0.002 0.000 0.218 78 A C 1.956 179.595 177.584 0.093 0.000 1.181 78 A CA 2.346 54.511 52.037 0.215 0.000 0.627 78 A CB -0.689 18.436 19.000 0.208 0.000 0.818 78 A HN 0.467 nan 8.150 nan 0.000 0.445 79 D N -0.859 119.576 120.400 0.060 0.000 2.084 79 D HA -0.133 4.506 4.640 -0.002 0.000 0.196 79 D C 1.987 178.305 176.300 0.030 0.000 0.985 79 D CA 1.736 55.757 54.000 0.036 0.000 0.826 79 D CB -0.107 40.706 40.800 0.022 0.000 0.978 79 D HN 0.450 nan 8.370 nan 0.000 0.456 80 K N -0.242 120.175 120.400 0.029 0.000 2.026 80 K HA -0.047 4.272 4.320 -0.002 0.000 0.208 80 K C 2.332 178.939 176.600 0.013 0.000 1.048 80 K CA 1.082 57.381 56.287 0.020 0.000 0.929 80 K CB -0.111 32.400 32.500 0.017 0.000 0.713 80 K HN 0.266 nan 8.250 nan 0.000 0.439 81 I N 0.830 121.406 120.570 0.010 0.000 2.252 81 I HA -0.245 3.924 4.170 -0.002 0.000 0.245 81 I C 2.104 178.203 176.117 -0.029 0.000 1.102 81 I CA 1.183 62.469 61.300 -0.023 0.000 1.385 81 I CB -0.479 37.491 38.000 -0.050 0.000 1.064 81 I HN 0.198 nan 8.210 nan 0.000 0.414 82 T N 0.718 115.264 114.554 -0.013 0.000 2.720 82 T HA -0.198 4.151 4.350 -0.002 0.000 0.268 82 T C 1.917 176.617 174.700 0.000 0.000 1.037 82 T CA 1.368 63.458 62.100 -0.017 0.000 1.144 82 T CB -0.172 68.698 68.868 0.003 0.000 0.864 82 T HN 0.290 nan 8.240 nan 0.000 0.444 83 K N 0.506 120.915 120.400 0.015 0.000 2.057 83 K HA 0.022 4.341 4.320 -0.002 0.000 0.207 83 K C 2.222 178.852 176.600 0.050 0.000 1.049 83 K CA 1.142 57.446 56.287 0.028 0.000 0.931 83 K CB -0.336 32.181 32.500 0.028 0.000 0.714 83 K HN 0.318 nan 8.250 nan 0.000 0.440 84 I N 1.109 121.708 120.570 0.048 0.000 2.163 84 I HA -0.317 3.852 4.170 -0.002 0.000 0.243 84 I C 2.138 178.321 176.117 0.111 0.000 1.085 84 I CA 1.298 62.651 61.300 0.090 0.000 1.347 84 I CB -0.275 37.724 38.000 -0.002 0.000 1.044 84 I HN 0.130 nan 8.210 nan 0.000 0.408 85 L N -0.294 120.946 121.223 0.028 0.000 2.046 85 L HA -0.191 4.148 4.340 -0.002 0.000 0.208 85 L C 2.687 179.587 176.870 0.050 0.000 1.077 85 L CA 1.211 56.061 54.840 0.018 0.000 0.747 85 L CB -0.580 41.443 42.059 -0.059 0.000 0.896 85 L HN 0.173 nan 8.230 nan 0.000 0.432 86 S N -0.069 115.653 115.700 0.036 0.000 2.368 86 S HA -0.190 4.279 4.470 -0.002 0.000 0.225 86 S C 1.765 176.393 174.600 0.048 0.000 1.030 86 S CA 1.619 59.840 58.200 0.035 0.000 0.999 86 S CB -0.388 62.827 63.200 0.024 0.000 0.844 86 S HN 0.429 nan 8.310 nan 0.000 0.459 87 N N 1.093 119.834 118.700 0.068 0.000 2.084 87 N HA -0.124 4.615 4.740 -0.002 0.000 0.190 87 N C 1.544 177.042 175.510 -0.019 0.000 1.030 87 N CA 1.641 54.706 53.050 0.026 0.000 0.849 87 N CB -0.312 38.201 38.487 0.044 0.000 1.012 87 N HN 0.541 nan 8.380 nan 0.000 0.423 88 H N -1.533 117.547 119.070 0.017 0.000 2.465 88 H HA 0.131 4.685 4.556 -0.002 0.000 0.289 88 H C 0.801 176.154 175.328 0.042 0.000 1.022 88 H CA 0.691 56.755 56.048 0.028 0.000 1.340 88 H CB 0.619 30.403 29.762 0.038 0.000 1.437 88 H HN 0.161 nan 8.280 nan 0.000 0.539 89 L N -0.912 120.408 121.223 0.162 0.000 2.664 89 L HA 0.233 4.572 4.340 -0.002 0.000 0.233 89 L C 1.664 178.580 176.870 0.077 0.000 1.113 89 L CA 0.845 55.759 54.840 0.123 0.000 0.896 89 L CB 0.399 42.527 42.059 0.115 0.000 1.163 89 L HN 0.378 nan 8.230 nan 0.000 0.497 90 G N -0.069 108.765 108.800 0.056 0.000 2.168 90 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.263 90 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.263 90 G C 0.529 175.452 174.900 0.038 0.000 0.977 90 G CA 0.453 45.577 45.100 0.040 0.000 0.659 90 G HN 0.202 nan 8.290 nan 0.000 0.533 91 V N 0.550 120.484 119.914 0.033 0.000 2.740 91 V HA 0.371 4.490 4.120 -0.002 0.000 0.303 91 V C 1.058 177.164 176.094 0.020 0.000 1.054 91 V CA 0.059 62.371 62.300 0.021 0.000 1.106 91 V CB 0.649 32.459 31.823 -0.022 0.000 0.957 91 V HN 0.357 nan 8.190 nan 0.000 0.486 92 K N 7.424 127.844 120.400 0.035 0.000 2.350 92 K HA 0.201 4.520 4.320 -0.002 0.000 0.279 92 K C -1.699 174.918 176.600 0.027 0.000 1.027 92 K CA -1.101 55.210 56.287 0.040 0.000 0.969 92 K CB 0.637 33.175 32.500 0.062 0.000 0.954 92 K HN 0.484 nan 8.250 nan 0.000 0.474 93 P HA -0.184 nan 4.420 nan 0.000 0.217 93 P C 0.303 177.630 177.300 0.044 0.000 1.148 93 P CA 1.369 64.484 63.100 0.026 0.000 0.834 93 P CB 0.209 31.931 31.700 0.037 0.000 0.783 94 R N -0.855 119.691 120.500 0.076 0.000 2.319 94 R HA 0.115 4.454 4.340 -0.002 0.000 0.204 94 R C 0.854 177.260 176.300 0.176 0.000 0.954 94 R CA 0.300 56.477 56.100 0.129 0.000 1.066 94 R CB -0.077 30.304 30.300 0.134 0.000 0.991 94 R HN 0.199 nan 8.270 nan 0.000 0.486 95 R N 0.320 120.872 120.500 0.086 0.000 2.727 95 R HA 0.230 4.569 4.340 -0.002 0.000 0.410 95 R C -1.085 175.059 176.300 -0.259 0.000 1.101 95 R CA -0.116 56.027 56.100 0.070 0.000 1.045 95 R CB 1.457 31.906 30.300 0.247 0.000 1.380 95 R HN -0.113 nan 8.270 nan 0.000 0.587 96 V N 1.545 121.300 119.914 -0.266 0.000 2.483 96 V HA 0.375 4.494 4.120 -0.002 0.000 0.297 96 V C -0.957 175.069 176.094 -0.112 0.000 1.027 96 V CA -0.894 61.209 62.300 -0.327 0.000 0.855 96 V CB 1.813 33.533 31.823 -0.172 0.000 0.995 96 V HN 0.131 nan 8.190 nan 0.000 0.424 97 Y N 4.546 124.678 120.300 -0.280 0.000 2.409 97 Y HA 0.716 5.265 4.550 -0.001 0.000 0.339 97 Y C 0.026 175.861 175.900 -0.107 0.000 1.033 97 Y CA -1.888 56.181 58.100 -0.052 0.000 1.094 97 Y CB 2.024 40.588 38.460 0.173 0.000 1.210 97 Y HN 0.465 nan 8.280 nan 0.000 0.456 98 I N 2.601 123.169 120.570 -0.003 0.000 2.499 98 I HA 0.281 4.450 4.170 -0.002 0.000 0.288 98 I C -0.561 175.345 176.117 -0.353 0.000 1.048 98 I CA -0.773 60.335 61.300 -0.320 0.000 1.062 98 I CB 2.311 40.083 38.000 -0.380 0.000 1.238 98 I HN 0.484 nan 8.210 nan 0.000 0.426 99 E N 6.030 125.950 120.200 -0.466 0.000 2.179 99 E HA 0.527 4.876 4.350 -0.002 0.000 0.275 99 E C -1.682 174.610 176.600 -0.513 0.000 0.945 99 E CA -0.575 55.663 56.400 -0.270 0.000 0.792 99 E CB 1.300 31.008 29.700 0.014 0.000 1.125 99 E HN 0.356 nan 8.360 nan 0.000 0.397 100 F N 3.403 123.321 119.950 -0.053 0.000 2.458 100 F HA 0.498 5.024 4.527 -0.001 0.000 0.336 100 F C 0.265 176.040 175.800 -0.041 0.000 1.114 100 F CA -0.897 57.067 58.000 -0.059 0.000 0.987 100 F CB 1.330 40.295 39.000 -0.057 0.000 1.130 100 F HN 0.192 nan 8.300 nan 0.000 0.458 101 R N 1.673 122.229 120.500 0.093 0.000 2.532 101 R HA 0.275 4.614 4.340 -0.002 0.000 0.297 101 R C -1.398 174.914 176.300 0.020 0.000 0.984 101 R CA -0.942 55.187 56.100 0.048 0.000 0.884 101 R CB 1.934 32.246 30.300 0.021 0.000 1.182 101 R HN 0.547 nan 8.270 nan 0.000 0.442 102 D N 0.774 121.181 120.400 0.012 0.000 2.283 102 D HA 0.298 4.937 4.640 -0.002 0.000 0.248 102 D C -0.818 175.465 176.300 -0.029 0.000 1.072 102 D CA -0.144 53.842 54.000 -0.022 0.000 0.929 102 D CB 1.227 42.017 40.800 -0.017 0.000 1.182 102 D HN 0.392 nan 8.370 nan 0.000 0.433 103 C N 2.142 121.402 119.300 -0.066 0.000 2.686 103 C HA 0.546 5.005 4.460 -0.002 0.000 0.318 103 C C -0.291 174.664 174.990 -0.057 0.000 1.160 103 C CA -0.512 58.480 59.018 -0.043 0.000 1.396 103 C CB 0.702 28.410 27.740 -0.054 0.000 1.924 103 C HN 0.604 nan 8.230 nan 0.000 0.471 104 S N 2.832 118.531 115.700 -0.002 0.000 2.564 104 S HA 0.352 4.821 4.470 -0.002 0.000 0.278 104 S C 1.183 175.800 174.600 0.029 0.000 1.333 104 S CA 0.307 58.511 58.200 0.006 0.000 1.048 104 S CB 1.444 64.661 63.200 0.029 0.000 0.900 104 S HN 1.077 nan 8.310 nan 0.000 0.505 105 A N 2.259 125.091 122.820 0.021 0.000 2.024 105 A HA -0.171 4.148 4.320 -0.002 0.000 0.220 105 A C 2.024 179.709 177.584 0.169 0.000 1.164 105 A CA 1.499 53.589 52.037 0.089 0.000 0.643 105 A CB -0.509 18.560 19.000 0.115 0.000 0.806 105 A HN 0.878 nan 8.150 nan 0.000 0.451 106 Q N -0.397 119.472 119.800 0.114 0.000 2.297 106 Q HA -0.105 4.234 4.340 -0.002 0.000 0.204 106 Q C 0.238 176.305 176.000 0.111 0.000 0.962 106 Q CA 1.145 57.010 55.803 0.102 0.000 0.879 106 Q CB -0.011 28.767 28.738 0.067 0.000 0.947 106 Q HN 0.584 nan 8.270 nan 0.000 0.462 107 N N -0.280 118.498 118.700 0.129 0.000 2.321 107 N HA 0.158 4.897 4.740 -0.002 0.000 0.242 107 N C -1.555 174.083 175.510 0.213 0.000 1.141 107 N CA 0.134 53.261 53.050 0.129 0.000 0.864 107 N CB 0.460 39.008 38.487 0.101 0.000 1.100 107 N HN 0.092 nan 8.380 nan 0.000 0.510 108 F N 0.455 120.437 119.950 0.054 0.000 2.596 108 F HA 0.635 5.161 4.527 -0.002 0.000 0.311 108 F C -1.327 174.568 175.800 0.158 0.000 1.116 108 F CA -1.058 56.987 58.000 0.076 0.000 0.957 108 F CB 1.500 40.506 39.000 0.010 0.000 1.250 108 F HN -0.111 nan 8.300 nan 0.000 0.444 109 A N 4.837 127.582 122.820 -0.125 0.000 2.365 109 A HA 0.796 5.115 4.320 -0.002 0.000 0.318 109 A C -2.177 175.492 177.584 0.142 0.000 1.091 109 A CA -0.564 51.503 52.037 0.049 0.000 0.763 109 A CB 1.104 20.072 19.000 -0.053 0.000 1.248 109 A HN 0.771 nan 8.150 nan 0.000 0.442 110 F N 2.041 122.038 119.950 0.079 0.000 2.547 110 F HA 0.510 5.036 4.527 -0.002 0.000 0.316 110 F C 0.812 176.599 175.800 -0.022 0.000 1.121 110 F CA 0.440 58.474 58.000 0.056 0.000 0.911 110 F CB 2.038 41.086 39.000 0.079 0.000 1.179 110 F HN 0.912 nan 8.300 nan 0.000 0.443 111 S N 4.200 119.414 115.700 -0.809 0.000 3.641 111 S HA -0.155 4.314 4.470 -0.002 0.000 0.346 111 S C 0.959 175.366 174.600 -0.323 0.000 1.074 111 S CA 1.596 59.369 58.200 -0.712 0.000 1.026 111 S CB -1.738 60.838 63.200 -1.040 0.000 0.908 111 S HN 2.531 nan 8.310 nan 0.000 0.479 112 G N -1.488 107.188 108.800 -0.206 0.000 2.176 112 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.253 112 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.253 112 G C 0.013 174.865 174.900 -0.080 0.000 0.979 112 G CA 0.419 45.447 45.100 -0.121 0.000 0.641 112 G HN 1.402 nan 8.290 nan 0.000 0.530 113 S N -0.326 115.331 115.700 -0.070 0.000 2.568 113 S HA 0.729 5.198 4.470 -0.002 0.000 0.293 113 S C 0.307 174.922 174.600 0.025 0.000 1.089 113 S CA -0.847 57.337 58.200 -0.026 0.000 0.945 113 S CB 1.795 64.975 63.200 -0.033 0.000 1.077 113 S HN 0.474 nan 8.310 nan 0.000 0.485 114 L N 2.043 123.294 121.223 0.047 0.000 2.483 114 L HA 0.150 4.489 4.340 -0.002 0.000 0.276 114 L C 1.179 178.145 176.870 0.159 0.000 1.213 114 L CA -0.000 54.908 54.840 0.114 0.000 0.843 114 L CB 0.011 42.129 42.059 0.098 0.000 1.107 114 L HN 0.752 nan 8.230 nan 0.000 0.487 115 F N 1.064 121.092 119.950 0.129 0.000 2.134 115 F HA -0.017 4.509 4.527 -0.002 0.000 0.299 115 F C 1.299 177.131 175.800 0.053 0.000 1.097 115 F CA 1.767 59.838 58.000 0.118 0.000 1.264 115 F CB 0.233 39.325 39.000 0.153 0.000 1.001 115 F HN 0.567 nan 8.300 nan 0.000 0.479 116 G N -1.434 107.525 108.800 0.266 0.000 2.341 116 G HA2 0.303 4.262 3.960 -0.002 0.000 0.299 116 G HA3 0.303 4.262 3.960 -0.002 0.000 0.299 116 G C -1.660 173.311 174.900 0.118 0.000 1.274 116 G CA -0.905 44.285 45.100 0.150 0.000 0.853 116 G HN 0.048 nan 8.290 nan 0.000 0.493 117 L N 1.134 122.405 121.223 0.081 0.000 2.452 117 L HA 0.574 4.913 4.340 -0.002 0.000 0.267 117 L C 1.498 178.403 176.870 0.058 0.000 1.188 117 L CA -0.141 54.735 54.840 0.060 0.000 0.821 117 L CB 0.439 42.523 42.059 0.042 0.000 1.102 117 L HN 0.979 nan 8.230 nan 0.000 0.470 118 E N 0.000 120.227 120.200 0.045 0.000 2.725 118 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 118 E CA 0.000 56.421 56.400 0.035 0.000 0.976 118 E CB 0.000 29.718 29.700 0.030 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440