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_B 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 0.000 177.255 177.300 -0.076 0.000 1.155 2 P CA 0.000 63.015 63.100 -0.142 0.000 0.800 2 P CB 0.000 31.652 31.700 -0.081 0.000 0.726 3 C N 0.709 119.983 119.300 -0.044 0.000 2.369 3 C HA 0.778 5.239 4.460 0.002 0.000 0.322 3 C C -0.166 174.806 174.990 -0.030 0.000 1.258 3 C CA -0.475 58.541 59.018 -0.004 0.000 1.487 3 C CB -0.163 27.610 27.740 0.055 0.000 2.165 3 C HN 0.854 nan 8.230 nan 0.000 0.483 4 C N 6.509 125.787 119.300 -0.037 0.000 2.335 4 C HA 0.553 5.014 4.460 0.002 0.000 0.318 4 C C -0.145 174.798 174.990 -0.078 0.000 1.150 4 C CA -0.228 58.742 59.018 -0.081 0.000 1.466 4 C CB -0.492 27.202 27.740 -0.076 0.000 2.024 4 C HN 0.945 nan 8.230 nan 0.000 0.429 5 E N 4.211 124.344 120.200 -0.111 0.000 2.081 5 E HA 0.332 4.683 4.350 0.002 0.000 0.281 5 E C -0.700 175.800 176.600 -0.167 0.000 0.986 5 E CA -0.371 55.976 56.400 -0.088 0.000 0.796 5 E CB 1.357 31.033 29.700 -0.039 0.000 1.085 5 E HN 0.601 nan 8.360 nan 0.000 0.398 6 L N 5.067 126.203 121.223 -0.145 0.000 2.276 6 L HA 0.445 4.786 4.340 0.002 0.000 0.286 6 L C -1.158 175.615 176.870 -0.161 0.000 1.061 6 L CA -0.111 54.598 54.840 -0.218 0.000 0.807 6 L CB 0.576 42.468 42.059 -0.279 0.000 1.177 6 L HN 0.473 nan 8.230 nan 0.000 0.429 7 I N 4.810 125.316 120.570 -0.107 0.000 2.418 7 I HA 0.496 4.667 4.170 0.002 0.000 0.287 7 I C -0.235 175.850 176.117 -0.052 0.000 1.008 7 I CA -0.274 61.024 61.300 -0.003 0.000 1.104 7 I CB 1.954 40.058 38.000 0.174 0.000 1.264 7 I HN 0.643 nan 8.210 nan 0.000 0.438 8 T N 2.969 117.479 114.554 -0.073 0.000 2.889 8 T HA 0.263 4.614 4.350 0.002 0.000 0.315 8 T C -0.152 174.577 174.700 0.048 0.000 1.291 8 T CA -0.710 61.359 62.100 -0.052 0.000 1.028 8 T CB 1.139 69.890 68.868 -0.195 0.000 1.235 8 T HN 0.691 nan 8.240 nan 0.000 0.491 9 N N 2.924 121.681 118.700 0.095 0.000 2.268 9 N HA 0.210 4.951 4.740 0.002 0.000 0.204 9 N C -0.049 175.655 175.510 0.323 0.000 1.124 9 N CA -0.152 52.956 53.050 0.096 0.000 0.838 9 N CB -0.305 38.225 38.487 0.071 0.000 0.994 9 N HN 0.550 nan 8.380 nan 0.000 0.489 10 I N 0.309 121.075 120.570 0.326 0.000 2.331 10 I HA 0.158 4.329 4.170 0.002 0.000 0.292 10 I C 0.075 176.428 176.117 0.394 0.000 0.998 10 I CA -0.679 60.807 61.300 0.311 0.000 1.267 10 I CB 1.418 39.535 38.000 0.194 0.000 1.386 10 I HN -0.006 nan 8.210 nan 0.000 0.476 11 S N 7.897 123.700 115.700 0.172 0.000 2.433 11 S HA 0.734 5.205 4.470 0.002 0.000 0.310 11 S C -0.530 174.028 174.600 -0.070 0.000 1.097 11 S CA -0.621 57.503 58.200 -0.127 0.000 1.103 11 S CB 0.323 63.281 63.200 -0.402 0.000 0.992 11 S HN 0.496 nan 8.310 nan 0.000 0.469 12 I N 1.829 122.322 120.570 -0.129 0.000 2.934 12 I HA 0.713 4.884 4.170 0.002 0.000 0.306 12 I C -2.830 173.153 176.117 -0.223 0.000 1.110 12 I CA -2.970 58.250 61.300 -0.133 0.000 1.019 12 I CB 1.391 39.352 38.000 -0.065 0.000 1.227 12 I HN 0.332 nan 8.210 nan 0.000 0.434 13 P HA 0.147 nan 4.420 nan 0.000 0.270 13 P C -0.202 176.981 177.300 -0.195 0.000 1.223 13 P CA -0.089 62.916 63.100 -0.158 0.000 0.785 13 P CB 0.522 32.161 31.700 -0.102 0.000 0.923 14 D N 0.603 120.903 120.400 -0.167 0.000 2.149 14 D HA -0.182 4.459 4.640 0.002 0.000 0.198 14 D C 1.395 177.608 176.300 -0.144 0.000 0.990 14 D CA 1.426 55.325 54.000 -0.168 0.000 0.839 14 D CB -0.430 40.303 40.800 -0.112 0.000 0.948 14 D HN 0.578 nan 8.370 nan 0.000 0.460 15 D N 0.812 121.146 120.400 -0.109 0.000 2.117 15 D HA -0.173 4.468 4.640 0.002 0.000 0.197 15 D C 1.566 177.803 176.300 -0.106 0.000 0.987 15 D CA 0.872 54.819 54.000 -0.089 0.000 0.829 15 D CB -0.155 40.606 40.800 -0.065 0.000 0.961 15 D HN 0.048 nan 8.370 nan 0.000 0.460 16 K N 1.029 121.358 120.400 -0.118 0.000 2.103 16 K HA 0.095 4.416 4.320 0.002 0.000 0.204 16 K C 2.335 178.844 176.600 -0.153 0.000 1.052 16 K CA 1.067 57.281 56.287 -0.121 0.000 0.945 16 K CB -0.653 31.797 32.500 -0.084 0.000 0.722 16 K HN 0.265 nan 8.250 nan 0.000 0.443 17 A N 1.924 124.600 122.820 -0.239 0.000 1.883 17 A HA -0.203 4.118 4.320 0.002 0.000 0.217 17 A C 2.194 179.715 177.584 -0.106 0.000 1.186 17 A CA 1.378 53.219 52.037 -0.326 0.000 0.624 17 A CB -0.357 18.189 19.000 -0.756 0.000 0.822 17 A HN 0.253 nan 8.150 nan 0.000 0.444 18 Q N -0.084 119.649 119.800 -0.110 0.000 2.084 18 Q HA -0.171 4.170 4.340 0.002 0.000 0.202 18 Q C 1.849 177.809 176.000 -0.067 0.000 0.978 18 Q CA 1.532 57.300 55.803 -0.059 0.000 0.844 18 Q CB -0.558 28.146 28.738 -0.058 0.000 0.898 18 Q HN 0.664 nan 8.270 nan 0.000 0.426 19 N N 0.997 119.631 118.700 -0.109 0.000 2.069 19 N HA -0.147 4.594 4.740 0.002 0.000 0.191 19 N C 1.702 177.088 175.510 -0.208 0.000 1.031 19 N CA 1.624 54.579 53.050 -0.158 0.000 0.852 19 N CB -0.436 37.926 38.487 -0.209 0.000 1.018 19 N HN 0.277 nan 8.380 nan 0.000 0.423 20 A N 1.168 123.861 122.820 -0.213 0.000 1.877 20 A HA -0.050 4.271 4.320 0.002 0.000 0.216 20 A C 2.407 179.979 177.584 -0.020 0.000 1.186 20 A CA 0.950 52.900 52.037 -0.145 0.000 0.620 20 A CB -0.802 18.206 19.000 0.014 0.000 0.822 20 A HN 0.226 nan 8.150 nan 0.000 0.443 21 L N -0.633 120.603 121.223 0.021 0.000 2.012 21 L HA -0.201 4.140 4.340 0.002 0.000 0.210 21 L C 2.913 179.783 176.870 0.000 0.000 1.073 21 L CA 1.634 56.490 54.840 0.027 0.000 0.748 21 L CB -0.601 41.488 42.059 0.050 0.000 0.891 21 L HN 0.502 nan 8.230 nan 0.000 0.431 22 S N -0.432 115.258 115.700 -0.017 0.000 2.370 22 S HA -0.276 4.195 4.470 0.002 0.000 0.226 22 S C 1.958 176.552 174.600 -0.011 0.000 1.033 22 S CA 1.881 60.071 58.200 -0.017 0.000 1.011 22 S CB -0.133 63.050 63.200 -0.028 0.000 0.852 22 S HN 0.466 nan 8.310 nan 0.000 0.457 23 E N -0.052 120.141 120.200 -0.012 0.000 2.107 23 E HA -0.054 4.297 4.350 0.002 0.000 0.191 23 E C 1.975 178.587 176.600 0.021 0.000 0.982 23 E CA 1.123 57.533 56.400 0.016 0.000 0.809 23 E CB -0.156 29.575 29.700 0.052 0.000 0.756 23 E HN 0.631 nan 8.360 nan 0.000 0.459 24 I N 1.007 121.586 120.570 0.014 0.000 2.179 24 I HA -0.262 3.909 4.170 0.002 0.000 0.242 24 I C 2.225 178.342 176.117 -0.001 0.000 1.088 24 I CA 1.269 62.572 61.300 0.005 0.000 1.357 24 I CB -0.260 37.734 38.000 -0.010 0.000 1.051 24 I HN 0.146 nan 8.210 nan 0.000 0.409 25 E N 0.833 121.032 120.200 -0.003 0.000 2.070 25 E HA -0.266 4.085 4.350 0.002 0.000 0.197 25 E C 1.752 178.350 176.600 -0.003 0.000 1.004 25 E CA 1.654 58.051 56.400 -0.004 0.000 0.805 25 E CB -0.147 29.551 29.700 -0.003 0.000 0.744 25 E HN 0.467 nan 8.360 nan 0.000 0.451 26 D N 0.322 120.722 120.400 -0.000 0.000 2.123 26 D HA -0.165 4.476 4.640 0.002 0.000 0.196 26 D C 1.878 178.180 176.300 0.002 0.000 0.992 26 D CA 1.420 55.421 54.000 0.001 0.000 0.833 26 D CB -0.358 40.445 40.800 0.005 0.000 0.954 26 D HN 0.200 nan 8.370 nan 0.000 0.455 27 A N 0.649 123.474 122.820 0.008 0.000 1.877 27 A HA -0.136 4.185 4.320 0.002 0.000 0.216 27 A C 2.404 179.993 177.584 0.009 0.000 1.186 27 A CA 0.955 52.999 52.037 0.011 0.000 0.620 27 A CB -0.757 18.253 19.000 0.017 0.000 0.822 27 A HN 0.195 nan 8.150 nan 0.000 0.443 28 I N -0.479 120.095 120.570 0.007 0.000 2.163 28 I HA -0.257 3.914 4.170 0.002 0.000 0.243 28 I C 2.875 178.990 176.117 -0.003 0.000 1.085 28 I CA 1.598 62.902 61.300 0.006 0.000 1.347 28 I CB -0.304 37.695 38.000 -0.001 0.000 1.044 28 I HN 0.444 nan 8.210 nan 0.000 0.408 29 S N 1.028 116.723 115.700 -0.008 0.000 2.359 29 S HA -0.244 4.227 4.470 0.002 0.000 0.224 29 S C 1.735 176.326 174.600 -0.015 0.000 1.035 29 S CA 2.314 60.505 58.200 -0.015 0.000 1.018 29 S CB -0.576 62.614 63.200 -0.016 0.000 0.876 29 S HN 0.495 nan 8.310 nan 0.000 0.448 30 N N -0.080 118.614 118.700 -0.010 0.000 2.084 30 N HA -0.072 4.669 4.740 0.002 0.000 0.190 30 N C 1.757 177.260 175.510 -0.011 0.000 1.030 30 N CA 1.572 54.616 53.050 -0.010 0.000 0.849 30 N CB -0.187 38.297 38.487 -0.005 0.000 1.012 30 N HN 0.241 nan 8.380 nan 0.000 0.423 31 V N 1.193 121.102 119.914 -0.007 0.000 2.323 31 V HA -0.109 4.012 4.120 0.002 0.000 0.244 31 V C 1.979 178.063 176.094 -0.018 0.000 1.041 31 V CA 1.334 63.628 62.300 -0.011 0.000 1.025 31 V CB -0.471 31.351 31.823 -0.003 0.000 0.656 31 V HN 0.302 nan 8.190 nan 0.000 0.451 32 L N 0.248 121.463 121.223 -0.015 0.000 2.341 32 L HA 0.261 4.601 4.340 0.002 0.000 0.214 32 L C 1.849 178.702 176.870 -0.029 0.000 1.115 32 L CA 0.928 55.754 54.840 -0.022 0.000 0.820 32 L CB -0.727 41.321 42.059 -0.019 0.000 0.944 32 L HN 0.588 nan 8.230 nan 0.000 0.452 33 G N 1.129 109.913 108.800 -0.026 0.000 2.179 33 G HA2 -0.299 3.662 3.960 0.002 0.000 0.257 33 G HA3 -0.299 3.662 3.960 0.002 0.000 0.257 33 G C 0.196 175.075 174.900 -0.036 0.000 1.010 33 G CA 0.208 45.290 45.100 -0.030 0.000 0.736 33 G HN 0.353 nan 8.290 nan 0.000 0.513 34 K N 1.143 121.523 120.400 -0.034 0.000 2.143 34 K HA 0.446 4.766 4.320 0.002 0.000 0.272 34 K C -1.887 174.688 176.600 -0.043 0.000 1.001 34 K CA -1.667 54.601 56.287 -0.033 0.000 0.915 34 K CB 1.390 33.874 32.500 -0.027 0.000 1.047 34 K HN 0.094 nan 8.250 nan 0.000 0.458 35 P HA -0.028 nan 4.420 nan 0.000 0.272 35 P C 0.869 178.109 177.300 -0.100 0.000 1.223 35 P CA -0.212 62.816 63.100 -0.120 0.000 0.784 35 P CB 0.804 32.362 31.700 -0.236 0.000 0.923 36 V N 2.519 122.383 119.914 -0.083 0.000 2.324 36 V HA -0.323 3.798 4.120 0.002 0.000 0.250 36 V C 2.659 178.717 176.094 -0.061 0.000 1.060 36 V CA 2.824 65.091 62.300 -0.054 0.000 1.042 36 V CB -1.665 30.132 31.823 -0.042 0.000 0.650 36 V HN 0.731 nan 8.190 nan 0.000 0.450 37 A N -1.441 121.302 122.820 -0.130 0.000 2.042 37 A HA -0.251 4.070 4.320 0.002 0.000 0.222 37 A C 1.944 179.474 177.584 -0.090 0.000 1.167 37 A CA 2.069 54.014 52.037 -0.152 0.000 0.649 37 A CB -0.587 18.231 19.000 -0.302 0.000 0.809 37 A HN 0.624 nan 8.150 nan 0.000 0.457 38 Y N -1.124 119.078 120.300 -0.164 0.000 2.458 38 Y HA 0.390 4.941 4.550 0.001 0.000 0.256 38 Y C 0.452 176.264 175.900 -0.146 0.000 1.159 38 Y CA -1.452 56.517 58.100 -0.219 0.000 1.261 38 Y CB -0.101 38.199 38.460 -0.266 0.000 1.119 38 Y HN 0.131 nan 8.280 nan 0.000 0.524 39 I N 1.531 122.132 120.570 0.051 0.000 2.325 39 I HA 0.145 4.316 4.170 0.002 0.000 0.291 39 I C 0.159 176.292 176.117 0.026 0.000 1.019 39 I CA -0.102 61.208 61.300 0.017 0.000 1.302 39 I CB 0.801 38.803 38.000 0.003 0.000 1.401 39 I HN -0.050 nan 8.210 nan 0.000 0.485 40 M N 6.993 126.606 119.600 0.021 0.000 2.436 40 M HA 0.561 5.042 4.480 0.002 0.000 0.331 40 M C -0.757 175.556 176.300 0.021 0.000 1.135 40 M CA -0.121 55.201 55.300 0.036 0.000 0.987 40 M CB 1.844 34.477 32.600 0.056 0.000 1.687 40 M HN 0.680 nan 8.290 nan 0.000 0.445 41 S N 3.457 119.174 115.700 0.028 0.000 2.579 41 S HA 0.782 5.253 4.470 0.002 0.000 0.272 41 S C -1.416 173.208 174.600 0.040 0.000 1.141 41 S CA -0.857 57.355 58.200 0.020 0.000 0.843 41 S CB 2.228 65.436 63.200 0.013 0.000 1.122 41 S HN 0.833 nan 8.310 nan 0.000 0.468 42 N N -0.382 118.343 118.700 0.041 0.000 2.484 42 N HA 0.405 5.146 4.740 0.002 0.000 0.269 42 N C -2.423 173.150 175.510 0.105 0.000 1.237 42 N CA -0.521 52.577 53.050 0.079 0.000 0.838 42 N CB 1.768 40.297 38.487 0.069 0.000 1.593 42 N HN 0.811 nan 8.380 nan 0.000 0.485 43 Y N 1.493 121.804 120.300 0.018 0.000 2.464 43 Y HA 0.339 4.890 4.550 0.001 0.000 0.326 43 Y C -1.040 174.898 175.900 0.063 0.000 0.969 43 Y CA -0.763 57.355 58.100 0.030 0.000 1.270 43 Y CB 0.804 39.277 38.460 0.023 0.000 1.103 43 Y HN 0.438 nan 8.280 nan 0.000 0.491 44 D N 5.397 125.899 120.400 0.170 0.000 2.412 44 D HA 0.043 4.684 4.640 0.002 0.000 0.224 44 D C -1.251 175.177 176.300 0.212 0.000 1.093 44 D CA -0.218 53.893 54.000 0.185 0.000 0.850 44 D CB 0.224 41.082 40.800 0.096 0.000 1.046 44 D HN 0.528 nan 8.370 nan 0.000 0.507 45 Y N 3.962 124.389 120.300 0.211 0.000 2.531 45 Y HA 0.239 4.790 4.550 0.001 0.000 0.347 45 Y C -0.620 175.348 175.900 0.113 0.000 1.024 45 Y CA 0.068 58.282 58.100 0.191 0.000 1.306 45 Y CB 0.433 39.015 38.460 0.204 0.000 1.149 45 Y HN 0.217 nan 8.280 nan 0.000 0.527 46 Q N 7.237 126.750 119.800 -0.478 0.000 2.464 46 Q HA 0.110 4.451 4.340 0.002 0.000 0.256 46 Q C 0.725 176.427 176.000 -0.496 0.000 1.020 46 Q CA -0.428 55.144 55.803 -0.384 0.000 0.716 46 Q CB 1.521 30.184 28.738 -0.125 0.000 1.230 46 Q HN 0.922 nan 8.270 nan 0.000 0.494 47 K N 0.423 120.454 120.400 -0.615 0.000 2.209 47 K HA -0.045 4.276 4.320 0.002 0.000 0.204 47 K C 0.553 177.068 176.600 -0.143 0.000 1.048 47 K CA 1.018 57.073 56.287 -0.387 0.000 0.940 47 K CB 0.382 32.767 32.500 -0.192 0.000 0.729 47 K HN 0.132 nan 8.250 nan 0.000 0.451 48 N N 1.011 119.641 118.700 -0.117 0.000 2.322 48 N HA 0.039 4.780 4.740 0.002 0.000 0.194 48 N C -0.212 175.269 175.510 -0.048 0.000 1.126 48 N CA -0.159 52.855 53.050 -0.060 0.000 0.845 48 N CB 0.097 38.556 38.487 -0.048 0.000 0.976 48 N HN 0.138 nan 8.380 nan 0.000 0.475 49 L N 1.720 122.916 121.223 -0.045 0.000 2.490 49 L HA 0.047 4.388 4.340 0.002 0.000 0.274 49 L C 0.128 176.987 176.870 -0.017 0.000 1.201 49 L CA 0.655 55.492 54.840 -0.006 0.000 0.869 49 L CB 0.234 42.333 42.059 0.067 0.000 1.123 49 L HN -0.013 nan 8.230 nan 0.000 0.484 50 R N 4.617 125.070 120.500 -0.078 0.000 2.795 50 R HA 0.640 4.981 4.340 0.002 0.000 0.275 50 R C -1.615 174.526 176.300 -0.266 0.000 0.981 50 R CA -0.668 55.355 56.100 -0.128 0.000 0.917 50 R CB 2.133 32.368 30.300 -0.109 0.000 1.202 50 R HN 0.602 nan 8.270 nan 0.000 0.469 51 F N 0.152 119.797 119.950 -0.509 0.000 2.608 51 F HA 0.220 4.748 4.527 0.001 0.000 0.309 51 F C 0.146 175.732 175.800 -0.356 0.000 1.103 51 F CA -0.352 57.251 58.000 -0.662 0.000 0.954 51 F CB 2.245 40.432 39.000 -1.354 0.000 1.267 51 F HN 0.622 nan 8.300 nan 0.000 0.444 52 S N 3.712 118.728 115.700 -1.139 0.000 3.587 52 S HA -0.158 4.313 4.470 0.002 0.000 0.337 52 S C 0.880 175.251 174.600 -0.381 0.000 1.119 52 S CA 1.767 59.484 58.200 -0.804 0.000 0.976 52 S CB -1.793 60.923 63.200 -0.807 0.000 0.922 52 S HN 2.613 nan 8.310 nan 0.000 0.503 53 G N -0.869 107.755 108.800 -0.294 0.000 2.148 53 G HA2 -0.209 3.752 3.960 0.002 0.000 0.254 53 G HA3 -0.209 3.752 3.960 0.002 0.000 0.254 53 G C 0.146 174.969 174.900 -0.128 0.000 0.981 53 G CA 1.005 45.999 45.100 -0.176 0.000 0.670 53 G HN 2.290 nan 8.290 nan 0.000 0.528 54 S N -1.710 113.912 115.700 -0.130 0.000 2.627 54 S HA 0.600 5.071 4.470 0.002 0.000 0.283 54 S C 0.241 174.810 174.600 -0.050 0.000 1.127 54 S CA 0.051 58.208 58.200 -0.073 0.000 0.863 54 S CB 1.735 64.904 63.200 -0.052 0.000 1.121 54 S HN 0.291 nan 8.310 nan 0.000 0.479 55 N N 0.342 119.031 118.700 -0.018 0.000 2.313 55 N HA 0.047 4.788 4.740 0.002 0.000 0.207 55 N C 0.182 175.718 175.510 0.043 0.000 1.141 55 N CA -0.089 52.965 53.050 0.007 0.000 0.830 55 N CB 0.092 38.583 38.487 0.007 0.000 1.008 55 N HN 0.756 nan 8.380 nan 0.000 0.481 56 E N -0.034 120.195 120.200 0.048 0.000 2.418 56 E HA 0.060 4.411 4.350 0.002 0.000 0.261 56 E C 0.291 176.967 176.600 0.127 0.000 1.070 56 E CA -0.364 56.082 56.400 0.077 0.000 0.931 56 E CB 0.564 30.307 29.700 0.072 0.000 0.954 56 E HN 0.249 nan 8.360 nan 0.000 0.439 57 G N 2.371 111.246 108.800 0.124 0.000 2.187 57 G HA2 0.018 3.979 3.960 0.002 0.000 0.239 57 G HA3 0.018 3.979 3.960 0.002 0.000 0.239 57 G C -1.102 173.917 174.900 0.199 0.000 1.200 57 G CA 0.518 45.703 45.100 0.143 0.000 0.888 57 G HN 0.483 nan 8.290 nan 0.000 0.482 58 Y N 1.043 121.354 120.300 0.019 0.000 2.558 58 Y HA 0.486 5.036 4.550 0.001 0.000 0.333 58 Y C -0.910 174.959 175.900 -0.052 0.000 1.125 58 Y CA -1.395 56.687 58.100 -0.030 0.000 1.039 58 Y CB 1.149 39.600 38.460 -0.015 0.000 1.331 58 Y HN 0.681 nan 8.280 nan 0.000 0.456 59 C N 5.479 124.166 119.300 -1.022 0.000 2.498 59 C HA 0.666 5.127 4.460 0.002 0.000 0.316 59 C C -1.218 173.160 174.990 -1.020 0.000 1.209 59 C CA -0.846 57.707 59.018 -0.775 0.000 1.518 59 C CB 0.527 28.006 27.740 -0.435 0.000 2.147 59 C HN 0.695 nan 8.230 nan 0.000 0.483 60 F N 2.945 122.508 119.950 -0.645 0.000 2.482 60 F HA 0.793 5.321 4.527 0.001 0.000 0.331 60 F C -0.803 174.867 175.800 -0.217 0.000 1.115 60 F CA -0.674 57.133 58.000 -0.321 0.000 0.955 60 F CB 1.117 40.102 39.000 -0.026 0.000 1.136 60 F HN 0.364 nan 8.300 nan 0.000 0.452 61 V N 6.807 126.137 119.914 -0.975 0.000 2.495 61 V HA 0.518 4.639 4.120 0.002 0.000 0.298 61 V C -0.594 174.772 176.094 -1.212 0.000 1.031 61 V CA -0.870 60.910 62.300 -0.867 0.000 0.871 61 V CB 1.747 33.250 31.823 -0.533 0.000 0.988 61 V HN 0.776 nan 8.190 nan 0.000 0.432 62 R N 4.152 124.139 120.500 -0.855 0.000 2.310 62 R HA 0.628 4.969 4.340 0.002 0.000 0.324 62 R C -1.620 174.476 176.300 -0.340 0.000 0.955 62 R CA -0.698 55.072 56.100 -0.550 0.000 0.830 62 R CB 1.326 31.487 30.300 -0.232 0.000 1.154 62 R HN 0.592 nan 8.270 nan 0.000 0.458 63 L N 4.101 125.109 121.223 -0.358 0.000 2.280 63 L HA 0.444 4.785 4.340 0.002 0.000 0.287 63 L C -1.106 175.717 176.870 -0.078 0.000 1.023 63 L CA 0.160 54.867 54.840 -0.221 0.000 0.819 63 L CB 1.999 43.888 42.059 -0.283 0.000 1.212 63 L HN 0.591 nan 8.230 nan 0.000 0.420 64 T N 3.292 117.834 114.554 -0.019 0.000 2.794 64 T HA 0.643 4.994 4.350 0.002 0.000 0.280 64 T C -0.639 174.063 174.700 0.003 0.000 0.987 64 T CA -0.487 61.639 62.100 0.045 0.000 0.993 64 T CB 1.331 70.271 68.868 0.121 0.000 0.939 64 T HN 0.596 nan 8.240 nan 0.000 0.449 65 S N 1.918 117.619 115.700 0.001 0.000 2.541 65 S HA 0.556 5.027 4.470 0.002 0.000 0.271 65 S C -0.861 173.682 174.600 -0.095 0.000 1.133 65 S CA -0.785 57.364 58.200 -0.083 0.000 0.876 65 S CB 0.718 63.896 63.200 -0.037 0.000 1.105 65 S HN 0.610 nan 8.310 nan 0.000 0.470 66 I N 4.431 124.874 120.570 -0.212 0.000 2.293 66 I HA 0.466 4.637 4.170 0.002 0.000 0.299 66 I C 1.070 177.120 176.117 -0.112 0.000 1.153 66 I CA 0.637 61.838 61.300 -0.165 0.000 1.302 66 I CB -0.422 37.404 38.000 -0.290 0.000 1.460 66 I HN 0.973 nan 8.210 nan 0.000 0.552 67 G N 3.849 112.616 108.800 -0.055 0.000 2.796 67 G HA2 0.110 4.071 3.960 0.002 0.000 0.571 67 G HA3 0.110 4.071 3.960 0.002 0.000 0.571 67 G C 0.590 175.466 174.900 -0.041 0.000 1.370 67 G CA -0.304 44.770 45.100 -0.043 0.000 0.856 67 G HN 1.351 nan 8.290 nan 0.000 0.538 68 G N -1.865 106.911 108.800 -0.040 0.000 2.184 68 G HA2 -0.092 3.869 3.960 0.002 0.000 0.264 68 G HA3 -0.092 3.869 3.960 0.002 0.000 0.264 68 G C 0.442 175.315 174.900 -0.044 0.000 0.975 68 G CA 0.877 45.952 45.100 -0.041 0.000 0.642 68 G HN 1.653 nan 8.290 nan 0.000 0.536 69 I N 2.135 122.684 120.570 -0.035 0.000 2.287 69 I HA 0.404 4.575 4.170 0.002 0.000 0.290 69 I C 0.283 176.351 176.117 -0.081 0.000 1.069 69 I CA -0.654 60.616 61.300 -0.049 0.000 1.237 69 I CB -0.325 37.685 38.000 0.016 0.000 1.418 69 I HN 0.531 nan 8.210 nan 0.000 0.481 70 N N 4.031 122.648 118.700 -0.138 0.000 2.927 70 N HA 0.343 5.084 4.740 0.002 0.000 0.248 70 N C 0.415 175.824 175.510 -0.169 0.000 1.443 70 N CA -1.005 51.973 53.050 -0.121 0.000 0.870 70 N CB 1.243 39.680 38.487 -0.084 0.000 1.444 70 N HN 0.213 nan 8.380 nan 0.000 0.519 71 R N -0.091 120.332 120.500 -0.128 0.000 2.096 71 R HA -0.167 4.174 4.340 0.002 0.000 0.240 71 R C 1.594 177.807 176.300 -0.146 0.000 1.139 71 R CA 2.339 58.358 56.100 -0.135 0.000 0.952 71 R CB -0.531 29.717 30.300 -0.086 0.000 0.854 71 R HN 0.653 nan 8.270 nan 0.000 0.436 72 S N 0.167 115.800 115.700 -0.112 0.000 2.343 72 S HA -0.130 4.341 4.470 0.002 0.000 0.219 72 S C 1.619 176.148 174.600 -0.119 0.000 1.033 72 S CA 1.616 59.758 58.200 -0.095 0.000 1.014 72 S CB -0.295 62.864 63.200 -0.069 0.000 0.915 72 S HN 0.443 nan 8.310 nan 0.000 0.435 73 N N 2.221 120.840 118.700 -0.135 0.000 2.120 73 N HA -0.038 4.703 4.740 0.002 0.000 0.188 73 N C 1.491 176.856 175.510 -0.241 0.000 1.024 73 N CA 1.354 54.319 53.050 -0.141 0.000 0.852 73 N CB -0.999 37.418 38.487 -0.117 0.000 1.003 73 N HN 0.430 nan 8.380 nan 0.000 0.424 74 N N 0.448 118.879 118.700 -0.448 0.000 2.084 74 N HA -0.054 4.687 4.740 0.002 0.000 0.190 74 N C 1.758 176.975 175.510 -0.489 0.000 1.030 74 N CA 0.888 53.362 53.050 -0.961 0.000 0.849 74 N CB -0.614 37.181 38.487 -1.152 0.000 1.012 74 N HN 0.102 nan 8.380 nan 0.000 0.423 75 S N 0.023 115.567 115.700 -0.260 0.000 2.356 75 S HA -0.131 4.340 4.470 0.002 0.000 0.223 75 S C 2.105 176.673 174.600 -0.052 0.000 1.032 75 S CA 1.284 59.417 58.200 -0.112 0.000 1.005 75 S CB -0.444 62.706 63.200 -0.083 0.000 0.867 75 S HN 0.424 nan 8.310 nan 0.000 0.449 76 S N 1.080 116.743 115.700 -0.061 0.000 2.348 76 S HA 0.010 4.481 4.470 0.002 0.000 0.221 76 S C 1.820 176.429 174.600 0.016 0.000 1.033 76 S CA 1.005 59.192 58.200 -0.022 0.000 1.010 76 S CB -0.447 62.736 63.200 -0.030 0.000 0.891 76 S HN 0.433 nan 8.310 nan 0.000 0.442 77 L N 0.996 122.243 121.223 0.040 0.000 2.093 77 L HA -0.024 4.317 4.340 0.002 0.000 0.208 77 L C 2.917 179.896 176.870 0.181 0.000 1.085 77 L CA 1.051 55.969 54.840 0.130 0.000 0.755 77 L CB -0.650 41.555 42.059 0.243 0.000 0.904 77 L HN 0.428 nan 8.230 nan 0.000 0.435 78 A N 0.037 123.001 122.820 0.239 0.000 1.902 78 A HA -0.297 4.024 4.320 0.002 0.000 0.217 78 A C 1.948 179.587 177.584 0.091 0.000 1.181 78 A CA 2.201 54.366 52.037 0.212 0.000 0.623 78 A CB -0.604 18.529 19.000 0.221 0.000 0.818 78 A HN 0.461 nan 8.150 nan 0.000 0.443 79 D N -0.715 119.722 120.400 0.061 0.000 2.084 79 D HA -0.131 4.510 4.640 0.002 0.000 0.196 79 D C 1.955 178.271 176.300 0.027 0.000 0.985 79 D CA 1.694 55.714 54.000 0.034 0.000 0.826 79 D CB -0.109 40.704 40.800 0.021 0.000 0.978 79 D HN 0.439 nan 8.370 nan 0.000 0.456 80 K N -0.201 120.217 120.400 0.029 0.000 2.026 80 K HA -0.066 4.255 4.320 0.002 0.000 0.208 80 K C 2.337 178.948 176.600 0.019 0.000 1.048 80 K CA 1.165 57.466 56.287 0.022 0.000 0.929 80 K CB -0.143 32.371 32.500 0.024 0.000 0.713 80 K HN 0.262 nan 8.250 nan 0.000 0.439 81 I N 0.850 121.432 120.570 0.019 0.000 2.252 81 I HA -0.249 3.922 4.170 0.002 0.000 0.245 81 I C 2.114 178.219 176.117 -0.019 0.000 1.102 81 I CA 1.199 62.495 61.300 -0.006 0.000 1.385 81 I CB -0.405 37.575 38.000 -0.034 0.000 1.064 81 I HN 0.200 nan 8.210 nan 0.000 0.414 82 T N 0.626 115.173 114.554 -0.013 0.000 2.746 82 T HA -0.183 4.168 4.350 0.002 0.000 0.267 82 T C 1.897 176.587 174.700 -0.016 0.000 1.039 82 T CA 1.290 63.377 62.100 -0.022 0.000 1.142 82 T CB -0.151 68.715 68.868 -0.003 0.000 0.866 82 T HN 0.296 nan 8.240 nan 0.000 0.444 83 K N 0.544 120.940 120.400 -0.006 0.000 2.057 83 K HA 0.026 4.347 4.320 0.002 0.000 0.207 83 K C 2.202 178.789 176.600 -0.021 0.000 1.049 83 K CA 1.128 57.407 56.287 -0.014 0.000 0.931 83 K CB -0.322 32.173 32.500 -0.009 0.000 0.714 83 K HN 0.312 nan 8.250 nan 0.000 0.440 84 I N 1.084 121.658 120.570 0.006 0.000 2.226 84 I HA -0.300 3.871 4.170 0.002 0.000 0.245 84 I C 2.134 178.292 176.117 0.069 0.000 1.100 84 I CA 1.242 62.576 61.300 0.056 0.000 1.374 84 I CB -0.206 37.854 38.000 0.100 0.000 1.057 84 I HN 0.125 nan 8.210 nan 0.000 0.413 85 L N -0.419 120.821 121.223 0.028 0.000 2.056 85 L HA -0.182 4.159 4.340 0.002 0.000 0.207 85 L C 2.662 179.535 176.870 0.005 0.000 1.078 85 L CA 1.154 56.003 54.840 0.015 0.000 0.749 85 L CB -0.550 41.477 42.059 -0.053 0.000 0.901 85 L HN 0.166 nan 8.230 nan 0.000 0.433 86 S N -0.119 115.570 115.700 -0.019 0.000 2.368 86 S HA -0.135 4.336 4.470 0.002 0.000 0.225 86 S C 1.740 176.314 174.600 -0.044 0.000 1.030 86 S CA 1.137 59.324 58.200 -0.023 0.000 0.999 86 S CB -0.281 62.906 63.200 -0.022 0.000 0.844 86 S HN 0.430 nan 8.310 nan 0.000 0.459 87 N N 0.959 119.598 118.700 -0.101 0.000 2.058 87 N HA -0.069 4.672 4.740 0.002 0.000 0.191 87 N C 1.482 176.851 175.510 -0.235 0.000 1.037 87 N CA 1.279 54.197 53.050 -0.221 0.000 0.848 87 N CB -0.461 37.797 38.487 -0.382 0.000 1.021 87 N HN 0.496 nan 8.380 nan 0.000 0.422 88 H N -0.805 118.277 119.070 0.021 0.000 2.497 88 H HA 0.191 4.748 4.556 0.002 0.000 0.282 88 H C 1.184 176.541 175.328 0.048 0.000 1.003 88 H CA 0.493 56.560 56.048 0.033 0.000 1.307 88 H CB 0.433 30.220 29.762 0.042 0.000 1.437 88 H HN 0.074 nan 8.280 nan 0.000 0.544 89 L N -0.983 120.328 121.223 0.146 0.000 2.664 89 L HA 0.263 4.604 4.340 0.002 0.000 0.233 89 L C 1.654 178.569 176.870 0.074 0.000 1.113 89 L CA 0.829 55.742 54.840 0.122 0.000 0.896 89 L CB 0.326 42.453 42.059 0.114 0.000 1.163 89 L HN 0.363 nan 8.230 nan 0.000 0.497 90 G N -0.017 108.810 108.800 0.044 0.000 2.155 90 G HA2 -0.279 3.682 3.960 0.002 0.000 0.257 90 G HA3 -0.279 3.682 3.960 0.002 0.000 0.257 90 G C 0.495 175.413 174.900 0.029 0.000 0.983 90 G CA 0.424 45.542 45.100 0.030 0.000 0.676 90 G HN 0.199 nan 8.290 nan 0.000 0.528 91 V N 0.517 120.444 119.914 0.022 0.000 2.740 91 V HA 0.382 4.503 4.120 0.002 0.000 0.303 91 V C 1.053 177.155 176.094 0.013 0.000 1.054 91 V CA 0.020 62.329 62.300 0.014 0.000 1.106 91 V CB 0.669 32.476 31.823 -0.027 0.000 0.957 91 V HN 0.350 nan 8.190 nan 0.000 0.486 92 K N 7.152 127.571 120.400 0.032 0.000 2.350 92 K HA 0.213 4.534 4.320 0.002 0.000 0.279 92 K C -1.740 174.876 176.600 0.027 0.000 1.027 92 K CA -1.149 55.160 56.287 0.037 0.000 0.969 92 K CB 0.669 33.206 32.500 0.062 0.000 0.954 92 K HN 0.484 nan 8.250 nan 0.000 0.474 93 P HA -0.165 nan 4.420 nan 0.000 0.216 93 P C 0.348 177.676 177.300 0.048 0.000 1.150 93 P CA 1.326 64.441 63.100 0.024 0.000 0.843 93 P CB 0.208 31.926 31.700 0.030 0.000 0.787 94 R N -0.746 119.801 120.500 0.079 0.000 2.328 94 R HA 0.082 4.423 4.340 0.002 0.000 0.200 94 R C 0.872 177.280 176.300 0.180 0.000 0.983 94 R CA 0.383 56.562 56.100 0.132 0.000 1.062 94 R CB -0.160 30.221 30.300 0.134 0.000 0.956 94 R HN 0.208 nan 8.270 nan 0.000 0.479 95 R N 0.375 120.938 120.500 0.104 0.000 2.727 95 R HA 0.230 4.570 4.340 0.002 0.000 0.410 95 R C -1.105 175.092 176.300 -0.171 0.000 1.101 95 R CA -0.113 56.056 56.100 0.114 0.000 1.045 95 R CB 1.422 31.882 30.300 0.266 0.000 1.380 95 R HN -0.111 nan 8.270 nan 0.000 0.587 96 V N 1.526 121.314 119.914 -0.209 0.000 2.525 96 V HA 0.364 4.485 4.120 0.002 0.000 0.299 96 V C -0.985 175.060 176.094 -0.082 0.000 1.034 96 V CA -0.893 61.238 62.300 -0.281 0.000 0.863 96 V CB 1.857 33.589 31.823 -0.152 0.000 0.999 96 V HN 0.139 nan 8.190 nan 0.000 0.423 97 Y N 4.596 124.732 120.300 -0.273 0.000 2.409 97 Y HA 0.709 5.260 4.550 0.002 0.000 0.339 97 Y C 0.027 175.852 175.900 -0.126 0.000 1.033 97 Y CA -1.863 56.203 58.100 -0.057 0.000 1.094 97 Y CB 2.044 40.613 38.460 0.181 0.000 1.210 97 Y HN 0.464 nan 8.280 nan 0.000 0.456 98 I N 2.841 123.396 120.570 -0.025 0.000 2.499 98 I HA 0.295 4.466 4.170 0.002 0.000 0.288 98 I C -0.559 175.360 176.117 -0.329 0.000 1.048 98 I CA -0.815 60.288 61.300 -0.328 0.000 1.062 98 I CB 2.334 40.106 38.000 -0.380 0.000 1.238 98 I HN 0.477 nan 8.210 nan 0.000 0.426 99 E N 5.972 125.907 120.200 -0.442 0.000 2.179 99 E HA 0.523 4.874 4.350 0.002 0.000 0.275 99 E C -1.698 174.637 176.600 -0.441 0.000 0.945 99 E CA -0.587 55.678 56.400 -0.225 0.000 0.792 99 E CB 1.350 31.077 29.700 0.046 0.000 1.125 99 E HN 0.358 nan 8.360 nan 0.000 0.397 100 F N 3.273 123.202 119.950 -0.035 0.000 2.427 100 F HA 0.476 5.003 4.527 0.001 0.000 0.346 100 F C 0.474 176.271 175.800 -0.006 0.000 1.120 100 F CA -0.857 57.124 58.000 -0.032 0.000 1.033 100 F CB 1.356 40.336 39.000 -0.034 0.000 1.126 100 F HN 0.175 nan 8.300 nan 0.000 0.462 101 R N 1.829 122.415 120.500 0.144 0.000 2.439 101 R HA 0.228 4.569 4.340 0.002 0.000 0.310 101 R C -1.504 174.860 176.300 0.106 0.000 0.955 101 R CA -0.810 55.355 56.100 0.109 0.000 0.853 101 R CB 1.933 32.285 30.300 0.085 0.000 1.171 101 R HN 0.551 nan 8.270 nan 0.000 0.449 102 D N 1.888 122.342 120.400 0.091 0.000 2.280 102 D HA 0.171 4.812 4.640 0.002 0.000 0.243 102 D C -0.821 175.533 176.300 0.090 0.000 1.129 102 D CA -0.107 53.936 54.000 0.072 0.000 0.848 102 D CB 0.942 41.771 40.800 0.048 0.000 1.107 102 D HN 0.357 nan 8.370 nan 0.000 0.471 103 C N 3.098 122.469 119.300 0.118 0.000 2.614 103 C HA 0.736 5.197 4.460 0.002 0.000 0.320 103 C C 0.062 175.153 174.990 0.168 0.000 1.200 103 C CA -0.604 58.530 59.018 0.193 0.000 1.700 103 C CB 1.100 29.103 27.740 0.438 0.000 2.275 103 C HN 0.652 nan 8.230 nan 0.000 0.492 104 S N 2.790 118.590 115.700 0.168 0.000 2.562 104 S HA 0.487 4.958 4.470 0.002 0.000 0.275 104 S C 1.053 175.782 174.600 0.214 0.000 1.281 104 S CA 0.238 58.518 58.200 0.134 0.000 1.045 104 S CB 1.389 64.643 63.200 0.090 0.000 0.962 104 S HN 1.352 nan 8.310 nan 0.000 0.503 105 A N 3.521 126.426 122.820 0.142 0.000 1.940 105 A HA -0.155 4.165 4.320 0.002 0.000 0.219 105 A C 2.102 179.856 177.584 0.283 0.000 1.176 105 A CA 1.914 54.056 52.037 0.175 0.000 0.631 105 A CB -0.995 18.043 19.000 0.062 0.000 0.814 105 A HN 0.961 nan 8.150 nan 0.000 0.446 106 Q N -0.483 119.427 119.800 0.184 0.000 2.364 106 Q HA -0.111 4.230 4.340 0.002 0.000 0.207 106 Q C 0.447 176.518 176.000 0.119 0.000 0.970 106 Q CA 1.084 56.973 55.803 0.143 0.000 0.888 106 Q CB -0.030 28.760 28.738 0.086 0.000 0.951 106 Q HN 0.618 nan 8.270 nan 0.000 0.469 107 N N -0.553 118.225 118.700 0.130 0.000 2.276 107 N HA 0.118 4.859 4.740 0.002 0.000 0.212 107 N C -1.315 174.092 175.510 -0.173 0.000 1.127 107 N CA 0.275 53.312 53.050 -0.022 0.000 0.834 107 N CB 0.446 38.886 38.487 -0.078 0.000 1.014 107 N HN 0.050 nan 8.380 nan 0.000 0.491 108 F N 0.285 120.304 119.950 0.115 0.000 2.551 108 F HA 0.662 5.190 4.527 0.001 0.000 0.316 108 F C -0.070 175.707 175.800 -0.039 0.000 1.089 108 F CA -1.065 57.013 58.000 0.131 0.000 0.915 108 F CB 1.840 41.043 39.000 0.339 0.000 1.186 108 F HN -0.207 nan 8.300 nan 0.000 0.456 109 A N 3.275 126.127 122.820 0.053 0.000 2.435 109 A HA 0.835 5.156 4.320 0.002 0.000 0.304 109 A C -2.099 175.424 177.584 -0.100 0.000 1.064 109 A CA -0.625 51.314 52.037 -0.163 0.000 0.727 109 A CB 1.394 20.343 19.000 -0.085 0.000 1.284 109 A HN 0.741 nan 8.150 nan 0.000 0.415 110 F N 1.686 121.382 119.950 -0.423 0.000 2.574 110 F HA 0.434 4.962 4.527 0.002 0.000 0.313 110 F C 0.837 176.554 175.800 -0.138 0.000 1.130 110 F CA 0.540 58.396 58.000 -0.240 0.000 0.936 110 F CB 1.959 40.786 39.000 -0.289 0.000 1.219 110 F HN 1.401 nan 8.300 nan 0.000 0.445 111 S N 2.763 118.099 115.700 -0.606 0.000 3.549 111 S HA -0.144 4.327 4.470 0.002 0.000 0.366 111 S C 0.847 175.304 174.600 -0.238 0.000 1.012 111 S CA 1.150 59.065 58.200 -0.475 0.000 1.141 111 S CB -2.404 60.425 63.200 -0.618 0.000 0.910 111 S HN 2.670 nan 8.310 nan 0.000 0.471 112 G N -1.211 107.492 108.800 -0.161 0.000 2.162 112 G HA2 -0.082 3.879 3.960 0.002 0.000 0.260 112 G HA3 -0.082 3.879 3.960 0.002 0.000 0.260 112 G C 0.184 175.030 174.900 -0.090 0.000 0.976 112 G CA 0.574 45.612 45.100 -0.103 0.000 0.655 112 G HN 2.490 nan 8.290 nan 0.000 0.533 113 S N -0.975 114.658 115.700 -0.112 0.000 2.564 113 S HA 0.799 5.270 4.470 0.002 0.000 0.274 113 S C -0.255 174.262 174.600 -0.139 0.000 1.124 113 S CA -1.110 57.035 58.200 -0.091 0.000 0.869 113 S CB 2.343 65.506 63.200 -0.061 0.000 1.105 113 S HN 0.641 nan 8.310 nan 0.000 0.472 114 L N 1.869 123.039 121.223 -0.089 0.000 2.436 114 L HA 0.351 4.692 4.340 0.002 0.000 0.265 114 L C 0.933 177.767 176.870 -0.059 0.000 1.168 114 L CA -0.517 54.272 54.840 -0.084 0.000 0.815 114 L CB 0.111 42.173 42.059 0.005 0.000 1.109 114 L HN 0.803 nan 8.230 nan 0.000 0.462 115 F N 0.919 120.929 119.950 0.099 0.000 2.113 115 F HA 0.000 4.528 4.527 0.002 0.000 0.297 115 F C 1.768 177.606 175.800 0.064 0.000 1.103 115 F CA 1.110 59.158 58.000 0.079 0.000 1.248 115 F CB -0.340 38.684 39.000 0.039 0.000 0.999 115 F HN 0.746 nan 8.300 nan 0.000 0.475 116 G N 0.000 108.949 108.800 0.248 0.000 5.446 116 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 116 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 116 G CA 0.000 45.189 45.100 0.149 0.000 0.502 116 G HN 0.000 nan 8.290 nan 0.000 0.925