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 1tlu_1_A DATA FIRST_RESID 2 DATA SEQUENCE KSLGRHLVAE FYECDREVLD NVQLIEQEMK QAAYESGATI VTSTFHRFLP DATA SEQUENCE YGVSGVVVIS ESHLTIHTWP EYGYAAIDLF TCGEDVDPWK AFEHLKKALK DATA SEQUENCE AKRVHVVEHE RGRYDEI 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.164 176.600 -0.726 0.000 0.988 2 K CA 0.000 56.126 56.287 -0.269 0.000 0.838 2 K CB 0.000 32.457 32.500 -0.072 0.000 1.064 3 S N -1.198 113.920 115.700 -0.970 0.000 2.552 3 S HA 0.602 5.072 4.470 0.000 0.000 0.272 3 S C 0.659 174.949 174.600 -0.518 0.000 1.150 3 S CA -0.321 57.433 58.200 -0.744 0.000 0.849 3 S CB 1.154 64.176 63.200 -0.297 0.000 1.113 3 S HN 0.263 nan 8.310 nan 0.000 0.458 4 L N 1.078 122.176 121.223 -0.209 0.000 2.131 4 L HA 0.231 4.571 4.340 0.000 0.000 0.210 4 L C 1.415 178.324 176.870 0.066 0.000 1.092 4 L CA 1.527 56.390 54.840 0.037 0.000 0.759 4 L CB -0.724 41.416 42.059 0.135 0.000 0.903 4 L HN 0.937 nan 8.230 nan 0.000 0.435 5 G N -0.910 107.920 108.800 0.050 0.000 2.692 5 G HA2 0.601 4.561 3.960 0.000 0.000 0.291 5 G HA3 0.601 4.561 3.960 0.000 0.000 0.291 5 G C -1.321 173.566 174.900 -0.022 0.000 1.423 5 G CA -0.741 44.431 45.100 0.119 0.000 0.843 5 G HN -0.102 nan 8.290 nan 0.000 0.486 6 R N 0.062 120.563 120.500 0.002 0.000 2.494 6 R HA 0.440 4.781 4.340 0.000 0.000 0.305 6 R C -1.190 175.058 176.300 -0.087 0.000 0.959 6 R CA -0.807 55.267 56.100 -0.045 0.000 0.864 6 R CB 2.129 32.436 30.300 0.012 0.000 1.159 6 R HN 0.712 nan 8.270 nan 0.000 0.446 7 H N 3.903 122.803 119.070 -0.283 0.000 2.658 7 H HA 0.336 4.893 4.556 0.000 0.000 0.337 7 H C -1.062 174.140 175.328 -0.209 0.000 1.009 7 H CA -0.752 55.106 56.048 -0.317 0.000 1.231 7 H CB 1.039 30.474 29.762 -0.545 0.000 1.508 7 H HN 0.327 nan 8.280 nan 0.000 0.517 8 L N 6.239 127.474 121.223 0.021 0.000 2.272 8 L HA 0.317 4.657 4.340 0.000 0.000 0.289 8 L C -0.463 176.342 176.870 -0.107 0.000 1.032 8 L CA -1.046 53.670 54.840 -0.207 0.000 0.810 8 L CB 1.675 43.461 42.059 -0.454 0.000 1.205 8 L HN 0.392 nan 8.230 nan 0.000 0.422 9 V N 3.280 123.069 119.914 -0.208 0.000 2.318 9 V HA 0.581 4.701 4.120 0.000 0.000 0.271 9 V C 0.432 176.527 176.094 0.002 0.000 1.030 9 V CA -0.303 61.942 62.300 -0.091 0.000 0.844 9 V CB 1.026 32.782 31.823 -0.111 0.000 1.015 9 V HN 0.855 nan 8.190 nan 0.000 0.460 10 A N 4.703 127.552 122.820 0.048 0.000 2.350 10 A HA 0.883 5.203 4.320 0.000 0.000 0.324 10 A C -0.458 177.215 177.584 0.147 0.000 1.118 10 A CA -0.700 51.423 52.037 0.143 0.000 0.783 10 A CB 1.249 20.393 19.000 0.240 0.000 1.236 10 A HN 0.618 nan 8.150 nan 0.000 0.457 11 E N 1.636 121.982 120.200 0.245 0.000 2.129 11 E HA 0.369 4.719 4.350 0.000 0.000 0.268 11 E C -1.608 175.031 176.600 0.065 0.000 0.900 11 E CA 0.155 56.604 56.400 0.082 0.000 0.755 11 E CB 1.246 30.951 29.700 0.008 0.000 1.117 11 E HN 0.545 nan 8.360 nan 0.000 0.410 12 F N 2.871 122.596 119.950 -0.374 0.000 2.411 12 F HA 0.333 4.860 4.527 0.000 0.000 0.352 12 F C -0.273 175.399 175.800 -0.213 0.000 1.123 12 F CA -0.964 56.891 58.000 -0.241 0.000 1.044 12 F CB 0.931 39.848 39.000 -0.140 0.000 1.135 12 F HN 0.340 nan 8.300 nan 0.000 0.461 13 Y N 0.497 120.971 120.300 0.290 0.000 2.487 13 Y HA 0.276 4.826 4.550 0.000 0.000 0.337 13 Y C 0.293 176.287 175.900 0.158 0.000 1.076 13 Y CA -1.869 56.383 58.100 0.254 0.000 1.115 13 Y CB 1.103 39.681 38.460 0.196 0.000 1.235 13 Y HN 0.588 nan 8.280 nan 0.000 0.468 14 E N -0.328 120.077 120.200 0.342 0.000 2.297 14 E HA -0.227 4.123 4.350 0.000 0.000 0.228 14 E C -0.856 175.833 176.600 0.148 0.000 1.213 14 E CA -0.001 56.521 56.400 0.203 0.000 0.712 14 E CB -1.424 28.366 29.700 0.150 0.000 1.202 14 E HN 0.486 nan 8.360 nan 0.000 0.376 15 C N 0.410 119.809 119.300 0.166 0.000 2.470 15 C HA 0.174 4.635 4.460 0.000 0.000 0.350 15 C C 1.091 176.134 174.990 0.088 0.000 1.341 15 C CA -0.768 58.321 59.018 0.119 0.000 2.440 15 C CB 0.587 28.415 27.740 0.147 0.000 2.295 15 C HN 0.419 nan 8.230 nan 0.000 0.645 16 D N 0.342 120.778 120.400 0.059 0.000 2.349 16 D HA 0.032 4.672 4.640 0.000 0.000 0.266 16 D C 1.175 177.501 176.300 0.044 0.000 1.293 16 D CA 0.260 54.283 54.000 0.039 0.000 0.926 16 D CB 0.356 41.168 40.800 0.020 0.000 1.090 16 D HN 0.415 nan 8.370 nan 0.000 0.502 17 R N 2.634 123.158 120.500 0.040 0.000 2.193 17 R HA -0.107 4.233 4.340 0.000 0.000 0.229 17 R C 1.448 177.757 176.300 0.015 0.000 1.110 17 R CA 0.670 56.788 56.100 0.031 0.000 0.988 17 R CB 0.288 30.593 30.300 0.008 0.000 0.871 17 R HN 0.474 nan 8.270 nan 0.000 0.458 18 E N 0.428 120.635 120.200 0.011 0.000 2.047 18 E HA -0.109 4.241 4.350 0.000 0.000 0.191 18 E C 2.189 178.796 176.600 0.013 0.000 0.987 18 E CA 0.949 57.355 56.400 0.009 0.000 0.799 18 E CB -0.233 29.470 29.700 0.005 0.000 0.752 18 E HN 0.101 nan 8.360 nan 0.000 0.449 19 V N 1.818 121.739 119.914 0.013 0.000 2.343 19 V HA -0.221 3.899 4.120 0.000 0.000 0.247 19 V C 2.528 178.631 176.094 0.015 0.000 1.051 19 V CA 1.256 63.561 62.300 0.008 0.000 1.036 19 V CB -0.526 31.299 31.823 0.005 0.000 0.654 19 V HN 0.217 nan 8.190 nan 0.000 0.451 20 L N -0.044 121.198 121.223 0.032 0.000 2.191 20 L HA -0.173 4.167 4.340 0.000 0.000 0.212 20 L C 1.912 178.805 176.870 0.037 0.000 1.103 20 L CA 1.642 56.507 54.840 0.042 0.000 0.769 20 L CB -0.410 41.692 42.059 0.073 0.000 0.908 20 L HN 0.392 nan 8.230 nan 0.000 0.438 21 D N -0.829 119.594 120.400 0.038 0.000 2.363 21 D HA -0.040 4.601 4.640 0.000 0.000 0.214 21 D C 0.557 176.879 176.300 0.037 0.000 1.093 21 D CA 0.039 54.070 54.000 0.052 0.000 0.837 21 D CB 0.135 40.980 40.800 0.076 0.000 0.948 21 D HN -0.020 nan 8.370 nan 0.000 0.507 22 N N 0.896 119.606 118.700 0.018 0.000 2.645 22 N HA -0.011 4.730 4.740 0.000 0.000 0.233 22 N C 1.092 176.592 175.510 -0.016 0.000 1.058 22 N CA -0.096 52.954 53.050 0.001 0.000 0.942 22 N CB 1.042 39.524 38.487 -0.009 0.000 1.210 22 N HN -0.064 nan 8.380 nan 0.000 0.512 23 V N 3.542 123.452 119.914 -0.007 0.000 2.469 23 V HA -0.239 3.881 4.120 0.000 0.000 0.251 23 V C 2.249 178.289 176.094 -0.090 0.000 1.064 23 V CA 2.174 64.466 62.300 -0.015 0.000 1.066 23 V CB -0.190 31.645 31.823 0.019 0.000 0.667 23 V HN 0.723 nan 8.190 nan 0.000 0.461 24 Q N -1.148 118.604 119.800 -0.081 0.000 2.123 24 Q HA -0.173 4.168 4.340 0.000 0.000 0.199 24 Q C 2.114 178.030 176.000 -0.139 0.000 0.966 24 Q CA 1.944 57.680 55.803 -0.112 0.000 0.845 24 Q CB -0.138 28.558 28.738 -0.070 0.000 0.907 24 Q HN 0.599 nan 8.270 nan 0.000 0.439 25 L N 0.345 121.508 121.223 -0.100 0.000 2.072 25 L HA -0.100 4.240 4.340 0.000 0.000 0.205 25 L C 1.958 178.752 176.870 -0.125 0.000 1.079 25 L CA 1.277 56.063 54.840 -0.091 0.000 0.752 25 L CB -0.457 41.572 42.059 -0.051 0.000 0.906 25 L HN 0.302 nan 8.230 nan 0.000 0.436 26 I N 0.095 120.584 120.570 -0.135 0.000 2.208 26 I HA -0.296 3.874 4.170 0.000 0.000 0.245 26 I C 2.530 178.418 176.117 -0.381 0.000 1.097 26 I CA 1.643 62.855 61.300 -0.147 0.000 1.363 26 I CB -1.130 36.843 38.000 -0.045 0.000 1.051 26 I HN 0.521 nan 8.210 nan 0.000 0.413 27 E N 0.713 120.483 120.200 -0.718 0.000 2.077 27 E HA -0.290 4.060 4.350 0.000 0.000 0.193 27 E C 2.237 178.477 176.600 -0.600 0.000 0.989 27 E CA 1.447 57.053 56.400 -1.324 0.000 0.800 27 E CB -0.127 28.896 29.700 -1.129 0.000 0.746 27 E HN 0.518 nan 8.360 nan 0.000 0.452 28 Q N 0.011 119.610 119.800 -0.335 0.000 2.050 28 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 28 Q C 1.932 177.883 176.000 -0.083 0.000 0.980 28 Q CA 1.665 57.364 55.803 -0.173 0.000 0.840 28 Q CB 0.030 28.700 28.738 -0.113 0.000 0.898 28 Q HN 0.287 nan 8.270 nan 0.000 0.424 29 E N -0.026 120.153 120.200 -0.035 0.000 2.150 29 E HA -0.139 4.211 4.350 0.000 0.000 0.193 29 E C 2.013 178.696 176.600 0.138 0.000 0.985 29 E CA 0.768 57.249 56.400 0.135 0.000 0.814 29 E CB -0.097 29.646 29.700 0.072 0.000 0.752 29 E HN 0.466 nan 8.360 nan 0.000 0.466 30 M N 0.543 120.158 119.600 0.025 0.000 2.200 30 M HA -0.071 4.409 4.480 0.000 0.000 0.265 30 M C 1.946 178.295 176.300 0.082 0.000 1.066 30 M CA 1.197 56.554 55.300 0.096 0.000 1.127 30 M CB -0.509 32.225 32.600 0.223 0.000 1.379 30 M HN -0.007 nan 8.290 nan 0.000 0.420 31 K N -0.359 120.045 120.400 0.007 0.000 2.103 31 K HA -0.171 4.149 4.320 0.000 0.000 0.204 31 K C 2.035 178.635 176.600 -0.001 0.000 1.052 31 K CA 0.917 57.208 56.287 0.008 0.000 0.945 31 K CB -0.058 32.415 32.500 -0.045 0.000 0.722 31 K HN 0.116 nan 8.250 nan 0.000 0.443 32 Q N 0.981 120.752 119.800 -0.049 0.000 2.167 32 Q HA -0.050 4.290 4.340 0.000 0.000 0.202 32 Q C 1.739 177.618 176.000 -0.203 0.000 0.970 32 Q CA 1.691 57.395 55.803 -0.165 0.000 0.855 32 Q CB -0.156 28.379 28.738 -0.340 0.000 0.911 32 Q HN 0.281 nan 8.270 nan 0.000 0.438 33 A N 0.078 122.860 122.820 -0.063 0.000 1.930 33 A HA 0.039 4.359 4.320 0.000 0.000 0.217 33 A C 2.250 179.865 177.584 0.051 0.000 1.175 33 A CA 1.571 53.638 52.037 0.051 0.000 0.627 33 A CB -0.996 18.113 19.000 0.181 0.000 0.815 33 A HN 0.492 nan 8.150 nan 0.000 0.443 34 A N -1.334 121.525 122.820 0.063 0.000 1.877 34 A HA -0.105 4.215 4.320 0.000 0.000 0.216 34 A C 2.136 179.773 177.584 0.089 0.000 1.186 34 A CA 1.659 53.738 52.037 0.070 0.000 0.620 34 A CB -0.856 18.190 19.000 0.076 0.000 0.822 34 A HN 0.633 nan 8.150 nan 0.000 0.443 35 Y N 1.055 121.329 120.300 -0.044 0.000 2.128 35 Y HA -0.206 4.344 4.550 0.000 0.000 0.284 35 Y C 2.380 178.258 175.900 -0.037 0.000 1.154 35 Y CA 2.061 60.134 58.100 -0.046 0.000 1.149 35 Y CB -0.207 38.211 38.460 -0.070 0.000 0.976 35 Y HN 0.363 nan 8.280 nan 0.000 0.505 36 E N -0.354 119.816 120.200 -0.050 0.000 2.171 36 E HA -0.196 4.154 4.350 0.000 0.000 0.197 36 E C 2.310 178.868 176.600 -0.069 0.000 0.997 36 E CA 1.554 57.899 56.400 -0.092 0.000 0.810 36 E CB -0.645 29.042 29.700 -0.021 0.000 0.738 36 E HN 0.602 nan 8.360 nan 0.000 0.467 37 S N -0.955 114.730 115.700 -0.026 0.000 2.527 37 S HA 0.140 4.611 4.470 0.000 0.000 0.222 37 S C 1.623 176.201 174.600 -0.036 0.000 0.985 37 S CA 0.784 58.983 58.200 -0.001 0.000 0.921 37 S CB 0.205 63.421 63.200 0.026 0.000 0.772 37 S HN 0.322 nan 8.310 nan 0.000 0.529 38 G N 0.776 109.517 108.800 -0.098 0.000 2.143 38 G HA2 -0.103 3.857 3.960 0.000 0.000 0.249 38 G HA3 -0.103 3.857 3.960 0.000 0.000 0.249 38 G C 0.251 175.129 174.900 -0.037 0.000 0.981 38 G CA 0.054 45.089 45.100 -0.109 0.000 0.665 38 G HN 1.240 nan 8.290 nan 0.000 0.528 39 A N -0.429 122.387 122.820 -0.007 0.000 2.332 39 A HA 0.754 5.075 4.320 0.000 0.000 0.258 39 A C 0.630 178.234 177.584 0.033 0.000 1.087 39 A CA 0.839 52.883 52.037 0.012 0.000 0.802 39 A CB 0.600 19.607 19.000 0.011 0.000 1.042 39 A HN 0.716 nan 8.150 nan 0.000 0.489 40 T N 2.080 116.649 114.554 0.024 0.000 2.749 40 T HA 0.430 4.780 4.350 0.000 0.000 0.287 40 T C 0.112 174.827 174.700 0.024 0.000 0.970 40 T CA 0.109 62.228 62.100 0.032 0.000 0.980 40 T CB 0.135 69.015 68.868 0.020 0.000 0.924 40 T HN 0.403 nan 8.240 nan 0.000 0.456 41 I N 3.727 124.317 120.570 0.034 0.000 2.496 41 I HA 0.084 4.255 4.170 0.000 0.000 0.285 41 I C 1.184 177.309 176.117 0.014 0.000 1.080 41 I CA -0.137 61.179 61.300 0.026 0.000 1.404 41 I CB 1.184 39.204 38.000 0.034 0.000 1.403 41 I HN 0.471 nan 8.210 nan 0.000 0.539 42 V N 3.991 123.908 119.914 0.005 0.000 2.521 42 V HA 0.050 4.171 4.120 0.000 0.000 0.239 42 V C 0.756 176.850 176.094 0.001 0.000 1.053 42 V CA 1.138 63.437 62.300 -0.002 0.000 1.073 42 V CB 0.533 32.347 31.823 -0.014 0.000 0.746 42 V HN 0.866 nan 8.190 nan 0.000 0.476 43 T N -1.687 112.868 114.554 0.003 0.000 2.821 43 T HA 0.537 4.887 4.350 0.000 0.000 0.306 43 T C -1.573 173.137 174.700 0.018 0.000 1.313 43 T CA -0.128 61.976 62.100 0.006 0.000 1.012 43 T CB 1.920 70.785 68.868 -0.005 0.000 1.298 43 T HN 0.188 nan 8.240 nan 0.000 0.502 44 S N 0.921 116.641 115.700 0.033 0.000 2.575 44 S HA 0.704 5.174 4.470 0.000 0.000 0.278 44 S C -1.442 173.189 174.600 0.052 0.000 1.139 44 S CA -0.329 57.920 58.200 0.082 0.000 0.954 44 S CB 1.732 65.036 63.200 0.173 0.000 1.054 44 S HN 0.919 nan 8.310 nan 0.000 0.483 45 T N 4.614 119.117 114.554 -0.085 0.000 3.109 45 T HA 0.670 5.020 4.350 0.000 0.000 0.311 45 T C -1.887 172.464 174.700 -0.582 0.000 1.011 45 T CA -0.265 61.722 62.100 -0.188 0.000 1.026 45 T CB 0.151 68.953 68.868 -0.109 0.000 1.047 45 T HN 0.445 nan 8.240 nan 0.000 0.448 46 F N 4.216 123.855 119.950 -0.517 0.000 2.551 46 F HA 0.653 5.180 4.527 0.001 0.000 0.316 46 F C 0.422 175.766 175.800 -0.760 0.000 1.089 46 F CA -0.878 56.819 58.000 -0.505 0.000 0.915 46 F CB 1.950 40.804 39.000 -0.243 0.000 1.186 46 F HN 0.501 nan 8.300 nan 0.000 0.456 47 H N 0.630 119.759 119.070 0.100 0.000 2.851 47 H HA 0.748 5.305 4.556 0.000 0.000 0.372 47 H C -0.565 174.784 175.328 0.036 0.000 1.158 47 H CA -0.996 55.081 56.048 0.049 0.000 1.159 47 H CB 1.603 31.367 29.762 0.003 0.000 1.757 47 H HN 0.767 nan 8.280 nan 0.000 0.546 48 R N 0.435 121.015 120.500 0.133 0.000 2.387 48 R HA 0.688 5.029 4.340 0.000 0.000 0.314 48 R C -0.732 175.587 176.300 0.032 0.000 0.958 48 R CA -0.286 55.851 56.100 0.062 0.000 0.846 48 R CB -0.238 30.087 30.300 0.042 0.000 1.147 48 R HN 0.536 nan 8.270 nan 0.000 0.447 49 F N 2.221 122.168 119.950 -0.005 0.000 2.443 49 F HA 0.768 5.295 4.527 0.000 0.000 0.335 49 F C 0.237 175.993 175.800 -0.074 0.000 1.104 49 F CA -1.647 56.330 58.000 -0.038 0.000 1.013 49 F CB 0.896 39.864 39.000 -0.054 0.000 1.136 49 F HN 0.639 nan 8.300 nan 0.000 0.470 50 L N 4.851 126.018 121.223 -0.092 0.000 2.395 50 L HA 0.325 4.666 4.340 0.000 0.000 0.269 50 L C -0.794 175.960 176.870 -0.193 0.000 1.133 50 L CA -1.422 53.322 54.840 -0.160 0.000 0.812 50 L CB 1.462 43.444 42.059 -0.129 0.000 1.125 50 L HN 0.769 nan 8.230 nan 0.000 0.452 51 P HA -0.007 nan 4.420 nan 0.000 0.224 51 P C -0.637 176.118 177.300 -0.909 0.000 1.157 51 P CA 1.096 63.770 63.100 -0.710 0.000 0.799 51 P CB 0.377 31.480 31.700 -0.996 0.000 0.809 52 Y N -1.031 119.250 120.300 -0.032 0.000 2.615 52 Y HA 0.599 5.149 4.550 0.000 0.000 0.341 52 Y C 0.460 176.309 175.900 -0.086 0.000 1.089 52 Y CA -0.783 57.291 58.100 -0.044 0.000 1.049 52 Y CB 1.532 39.969 38.460 -0.037 0.000 1.296 52 Y HN 0.138 nan 8.280 nan 0.000 0.470 53 G N -0.033 108.805 108.800 0.063 0.000 2.841 53 G HA2 0.311 4.272 3.960 0.000 0.000 0.684 53 G HA3 0.311 4.272 3.960 0.000 0.000 0.684 53 G C -2.381 172.482 174.900 -0.061 0.000 1.273 53 G CA -0.974 44.071 45.100 -0.092 0.000 0.811 53 G HN 0.703 nan 8.290 nan 0.000 0.631 54 V N 1.316 121.187 119.914 -0.071 0.000 2.638 54 V HA 0.833 4.953 4.120 0.000 0.000 0.306 54 V C 0.175 176.259 176.094 -0.016 0.000 1.052 54 V CA -0.660 61.638 62.300 -0.004 0.000 0.885 54 V CB 2.175 34.018 31.823 0.035 0.000 0.999 54 V HN 1.100 nan 8.190 nan 0.000 0.424 55 S N 2.142 117.858 115.700 0.025 0.000 2.521 55 S HA 0.928 5.398 4.470 0.000 0.000 0.295 55 S C 0.028 174.533 174.600 -0.159 0.000 1.098 55 S CA -0.463 57.733 58.200 -0.006 0.000 0.999 55 S CB 1.982 65.306 63.200 0.207 0.000 1.034 55 S HN 1.223 nan 8.310 nan 0.000 0.483 56 G N 0.387 108.917 108.800 -0.449 0.000 2.720 56 G HA2 0.639 4.599 3.960 0.000 0.000 0.295 56 G HA3 0.639 4.599 3.960 0.000 0.000 0.295 56 G C -2.030 172.289 174.900 -0.968 0.000 1.437 56 G CA -0.540 43.888 45.100 -1.120 0.000 0.886 56 G HN 0.724 nan 8.290 nan 0.000 0.509 57 V N 0.937 120.243 119.914 -1.015 0.000 2.760 57 V HA 0.715 4.835 4.120 0.000 0.000 0.309 57 V C -1.171 174.714 176.094 -0.347 0.000 1.077 57 V CA -0.632 61.374 62.300 -0.489 0.000 0.910 57 V CB 2.070 33.722 31.823 -0.286 0.000 1.008 57 V HN 0.712 nan 8.190 nan 0.000 0.424 58 V N 7.373 127.219 119.914 -0.113 0.000 2.293 58 V HA 0.374 4.494 4.120 0.000 0.000 0.275 58 V C -0.000 176.096 176.094 0.004 0.000 1.021 58 V CA -0.551 61.755 62.300 0.011 0.000 0.815 58 V CB 1.531 33.417 31.823 0.105 0.000 1.025 58 V HN 0.687 nan 8.190 nan 0.000 0.448 59 V N 7.238 127.143 119.914 -0.015 0.000 2.508 59 V HA 0.346 4.466 4.120 0.000 0.000 0.281 59 V C 0.370 176.454 176.094 -0.016 0.000 1.041 59 V CA 0.167 62.456 62.300 -0.017 0.000 1.016 59 V CB 0.710 32.511 31.823 -0.035 0.000 0.984 59 V HN 0.783 nan 8.190 nan 0.000 0.478 60 I N 1.411 121.960 120.570 -0.035 0.000 3.436 60 I HA 0.624 4.795 4.170 0.000 0.000 0.296 60 I C 0.465 176.546 176.117 -0.059 0.000 1.143 60 I CA -0.887 60.391 61.300 -0.036 0.000 1.009 60 I CB 1.784 39.764 38.000 -0.033 0.000 1.301 60 I HN 0.424 nan 8.210 nan 0.000 0.503 61 S N 1.172 116.844 115.700 -0.046 0.000 2.571 61 S HA 0.018 4.488 4.470 0.000 0.000 0.297 61 S C 0.561 175.109 174.600 -0.087 0.000 1.234 61 S CA 0.557 58.728 58.200 -0.048 0.000 1.120 61 S CB -1.078 62.108 63.200 -0.024 0.000 0.923 61 S HN 0.804 nan 8.310 nan 0.000 0.504 62 E N 1.815 121.957 120.200 -0.098 0.000 2.805 62 E HA -0.247 4.103 4.350 0.000 0.000 0.266 62 E C 0.150 176.561 176.600 -0.315 0.000 1.092 62 E CA 0.896 57.210 56.400 -0.143 0.000 0.781 62 E CB -2.183 27.464 29.700 -0.089 0.000 1.379 62 E HN 0.820 nan 8.360 nan 0.000 0.433 63 S N -1.166 114.325 115.700 -0.349 0.000 2.761 63 S HA 0.603 5.073 4.470 0.000 0.000 0.290 63 S C -0.848 173.555 174.600 -0.329 0.000 1.222 63 S CA -0.621 57.179 58.200 -0.666 0.000 0.954 63 S CB 2.199 64.870 63.200 -0.883 0.000 1.281 63 S HN 0.392 nan 8.310 nan 0.000 0.527 64 H N -0.917 117.925 119.070 -0.381 0.000 3.014 64 H HA 0.752 5.308 4.556 0.000 0.000 0.337 64 H C -2.418 172.859 175.328 -0.085 0.000 1.320 64 H CA -0.983 54.956 56.048 -0.182 0.000 1.128 64 H CB 0.794 30.455 29.762 -0.167 0.000 1.862 64 H HN 0.491 nan 8.280 nan 0.000 0.536 65 L N 2.206 123.485 121.223 0.094 0.000 2.372 65 L HA 0.424 4.765 4.340 0.000 0.000 0.274 65 L C 0.027 176.937 176.870 0.067 0.000 0.988 65 L CA -0.158 54.719 54.840 0.062 0.000 0.833 65 L CB 1.662 43.745 42.059 0.041 0.000 1.236 65 L HN 0.985 nan 8.230 nan 0.000 0.410 66 T N 1.189 115.784 114.554 0.069 0.000 2.916 66 T HA 0.884 5.234 4.350 0.000 0.000 0.292 66 T C -0.625 173.965 174.700 -0.182 0.000 1.055 66 T CA -0.750 61.296 62.100 -0.089 0.000 1.009 66 T CB 2.115 70.959 68.868 -0.040 0.000 1.118 66 T HN 0.473 nan 8.240 nan 0.000 0.497 67 I N 0.948 121.278 120.570 -0.400 0.000 2.722 67 I HA 0.445 4.615 4.170 0.000 0.000 0.292 67 I C -1.763 173.994 176.117 -0.600 0.000 1.267 67 I CA -0.748 60.336 61.300 -0.359 0.000 1.036 67 I CB 1.780 39.679 38.000 -0.168 0.000 1.281 67 I HN 0.830 nan 8.210 nan 0.000 0.423 68 H N 5.126 124.191 119.070 -0.008 0.000 2.924 68 H HA 0.359 4.916 4.556 0.000 0.000 0.333 68 H C -0.727 174.591 175.328 -0.016 0.000 0.979 68 H CA -0.512 55.513 56.048 -0.038 0.000 1.326 68 H CB 1.982 31.794 29.762 0.083 0.000 1.600 68 H HN 0.626 nan 8.280 nan 0.000 0.520 69 T N -0.219 114.299 114.554 -0.060 0.000 2.925 69 T HA 0.359 4.709 4.350 0.000 0.000 0.285 69 T C -0.207 174.464 174.700 -0.047 0.000 1.021 69 T CA -0.781 61.349 62.100 0.049 0.000 1.042 69 T CB 1.647 70.533 68.868 0.030 0.000 1.037 69 T HN 0.531 nan 8.240 nan 0.000 0.481 70 W N 2.578 124.013 121.300 0.224 0.000 2.291 70 W HA 0.293 4.953 4.660 0.000 0.000 0.288 70 W C -2.521 174.118 176.519 0.201 0.000 0.976 70 W CA -2.185 55.342 57.345 0.303 0.000 1.744 70 W CB 1.527 31.335 29.460 0.582 0.000 1.815 70 W HN 0.646 nan 8.180 nan 0.000 0.396 71 P HA -0.288 nan 4.420 nan 0.000 0.217 71 P C 1.752 179.043 177.300 -0.015 0.000 1.151 71 P CA 2.233 65.380 63.100 0.078 0.000 0.849 71 P CB 0.192 31.899 31.700 0.011 0.000 0.787 72 E N -1.262 118.855 120.200 -0.139 0.000 2.409 72 E HA -0.187 4.163 4.350 0.000 0.000 0.198 72 E C 0.618 177.008 176.600 -0.350 0.000 1.024 72 E CA 1.399 57.586 56.400 -0.356 0.000 0.861 72 E CB -0.807 28.586 29.700 -0.511 0.000 0.788 72 E HN 0.375 nan 8.360 nan 0.000 0.521 73 Y N -0.290 120.134 120.300 0.207 0.000 2.500 73 Y HA 0.403 4.953 4.550 0.001 0.000 0.246 73 Y C 1.617 177.663 175.900 0.243 0.000 1.146 73 Y CA -0.217 58.007 58.100 0.207 0.000 1.230 73 Y CB 0.831 39.428 38.460 0.229 0.000 1.214 73 Y HN 0.153 nan 8.280 nan 0.000 0.526 74 G N 0.514 109.513 108.800 0.332 0.000 2.225 74 G HA2 -0.372 3.588 3.960 0.000 0.000 0.267 74 G HA3 -0.372 3.588 3.960 0.000 0.000 0.267 74 G C -0.235 174.897 174.900 0.387 0.000 1.024 74 G CA 0.570 45.838 45.100 0.281 0.000 0.784 74 G HN 0.445 nan 8.290 nan 0.000 0.507 75 Y N 0.414 120.925 120.300 0.352 0.000 2.420 75 Y HA 0.692 5.242 4.550 0.000 0.000 0.334 75 Y C -0.067 176.049 175.900 0.359 0.000 1.094 75 Y CA -0.899 57.404 58.100 0.339 0.000 1.126 75 Y CB 1.840 40.495 38.460 0.324 0.000 1.217 75 Y HN 0.789 nan 8.280 nan 0.000 0.462 76 A N 3.828 126.208 122.820 -0.734 0.000 2.427 76 A HA 0.815 5.135 4.320 0.000 0.000 0.298 76 A C -1.586 175.453 177.584 -0.909 0.000 1.036 76 A CA -0.409 51.276 52.037 -0.587 0.000 0.701 76 A CB 0.711 19.575 19.000 -0.227 0.000 1.250 76 A HN 1.222 nan 8.150 nan 0.000 0.412 77 A N 2.808 125.356 122.820 -0.452 0.000 2.260 77 A HA 0.706 5.026 4.320 0.000 0.000 0.312 77 A C -0.465 177.063 177.584 -0.093 0.000 1.321 77 A CA -0.161 51.800 52.037 -0.126 0.000 0.928 77 A CB -0.248 18.931 19.000 0.299 0.000 1.158 77 A HN 0.728 nan 8.150 nan 0.000 0.542 78 I N 1.863 122.322 120.570 -0.185 0.000 2.474 78 I HA 0.372 4.542 4.170 0.000 0.000 0.294 78 I C -1.104 174.989 176.117 -0.039 0.000 1.005 78 I CA -0.544 60.630 61.300 -0.210 0.000 1.113 78 I CB 2.467 40.139 38.000 -0.548 0.000 1.289 78 I HN 0.584 nan 8.210 nan 0.000 0.436 79 D N 6.291 126.715 120.400 0.040 0.000 2.757 79 D HA 0.547 5.188 4.640 0.000 0.000 0.249 79 D C -1.032 175.324 176.300 0.093 0.000 1.168 79 D CA -0.215 53.892 54.000 0.179 0.000 0.870 79 D CB 2.089 43.110 40.800 0.367 0.000 1.411 79 D HN 0.257 nan 8.370 nan 0.000 0.525 80 L N 3.067 124.336 121.223 0.077 0.000 2.417 80 L HA 0.409 4.750 4.340 0.000 0.000 0.259 80 L C -1.156 175.710 176.870 -0.005 0.000 1.023 80 L CA -0.819 54.016 54.840 -0.008 0.000 0.901 80 L CB 0.637 42.664 42.059 -0.054 0.000 1.227 80 L HN 0.282 nan 8.230 nan 0.000 0.454 81 F N 3.351 123.062 119.950 -0.399 0.000 2.361 81 F HA 0.623 5.150 4.527 0.000 0.000 0.364 81 F C 0.292 175.908 175.800 -0.307 0.000 1.117 81 F CA -0.922 56.773 58.000 -0.509 0.000 1.071 81 F CB 1.187 39.524 39.000 -1.104 0.000 1.188 81 F HN 0.401 nan 8.300 nan 0.000 0.464 82 T N 2.529 117.269 114.554 0.311 0.000 2.907 82 T HA 0.714 5.064 4.350 0.000 0.000 0.292 82 T C -1.062 173.749 174.700 0.186 0.000 1.043 82 T CA -0.716 61.465 62.100 0.135 0.000 1.003 82 T CB 1.286 70.189 68.868 0.058 0.000 1.084 82 T HN 0.593 nan 8.240 nan 0.000 0.483 83 C N 1.207 120.558 119.300 0.085 0.000 2.441 83 C HA 1.020 5.481 4.460 0.000 0.000 0.318 83 C C 0.765 175.790 174.990 0.058 0.000 1.222 83 C CA 0.247 59.319 59.018 0.091 0.000 1.474 83 C CB 0.348 28.126 27.740 0.063 0.000 2.125 83 C HN 1.603 nan 8.230 nan 0.000 0.479 84 G N 2.807 111.645 108.800 0.064 0.000 2.742 84 G HA2 -0.039 3.921 3.960 0.000 0.000 0.686 84 G HA3 -0.039 3.921 3.960 0.000 0.000 0.686 84 G C -0.024 174.906 174.900 0.051 0.000 1.220 84 G CA -0.542 44.591 45.100 0.055 0.000 0.783 84 G HN 0.675 nan 8.290 nan 0.000 0.646 85 E N -0.005 120.226 120.200 0.051 0.000 2.274 85 E HA -0.072 4.278 4.350 0.000 0.000 0.194 85 E C 1.204 177.828 176.600 0.039 0.000 0.996 85 E CA 1.063 57.491 56.400 0.047 0.000 0.840 85 E CB 0.187 29.916 29.700 0.048 0.000 0.772 85 E HN 0.521 nan 8.360 nan 0.000 0.491 86 D N 0.040 120.460 120.400 0.033 0.000 2.340 86 D HA 0.012 4.652 4.640 0.000 0.000 0.220 86 D C -0.067 176.244 176.300 0.018 0.000 1.039 86 D CA 0.235 54.248 54.000 0.022 0.000 0.866 86 D CB 0.671 41.480 40.800 0.015 0.000 0.913 86 D HN -0.097 nan 8.370 nan 0.000 0.523 87 V N 1.318 121.249 119.914 0.028 0.000 2.384 87 V HA 0.220 4.340 4.120 0.000 0.000 0.287 87 V C -0.417 175.706 176.094 0.047 0.000 1.020 87 V CA -0.951 61.365 62.300 0.027 0.000 0.850 87 V CB 2.113 33.950 31.823 0.023 0.000 0.987 87 V HN -0.152 nan 8.190 nan 0.000 0.436 88 D N 7.218 127.651 120.400 0.056 0.000 2.414 88 D HA 0.393 5.034 4.640 0.000 0.000 0.232 88 D C -1.285 175.071 176.300 0.093 0.000 1.070 88 D CA -2.183 51.876 54.000 0.100 0.000 0.839 88 D CB 2.496 43.370 40.800 0.124 0.000 1.079 88 D HN 0.230 nan 8.370 nan 0.000 0.521 89 P HA -0.103 nan 4.420 nan 0.000 0.220 89 P C 1.111 178.359 177.300 -0.087 0.000 1.148 89 P CA 0.782 63.843 63.100 -0.065 0.000 0.803 89 P CB 0.096 31.690 31.700 -0.177 0.000 0.782 90 W N 0.765 122.126 121.300 0.101 0.000 2.465 90 W HA -0.007 4.653 4.660 0.000 0.000 0.268 90 W C 2.296 178.950 176.519 0.225 0.000 1.242 90 W CA 0.411 57.849 57.345 0.155 0.000 1.248 90 W CB -0.412 29.087 29.460 0.065 0.000 1.118 90 W HN -0.123 nan 8.180 nan 0.000 0.587 91 K N 0.022 120.610 120.400 0.313 0.000 2.103 91 K HA -0.003 4.317 4.320 0.000 0.000 0.204 91 K C 2.090 178.820 176.600 0.217 0.000 1.052 91 K CA 1.325 57.750 56.287 0.231 0.000 0.945 91 K CB -1.037 31.542 32.500 0.132 0.000 0.722 91 K HN 0.164 nan 8.250 nan 0.000 0.443 92 A N 0.892 123.822 122.820 0.183 0.000 1.898 92 A HA -0.137 4.183 4.320 0.000 0.000 0.216 92 A C 2.094 179.806 177.584 0.213 0.000 1.181 92 A CA 1.069 53.205 52.037 0.165 0.000 0.620 92 A CB -0.698 18.360 19.000 0.097 0.000 0.819 92 A HN 0.297 nan 8.150 nan 0.000 0.442 93 F N 1.035 121.040 119.950 0.091 0.000 2.095 93 F HA -0.200 4.328 4.527 0.000 0.000 0.298 93 F C 2.083 178.030 175.800 0.245 0.000 1.104 93 F CA 2.373 60.468 58.000 0.158 0.000 1.232 93 F CB -0.296 38.748 39.000 0.073 0.000 0.987 93 F HN 0.277 nan 8.300 nan 0.000 0.475 94 E N -0.343 119.959 120.200 0.170 0.000 2.051 94 E HA -0.257 4.094 4.350 0.000 0.000 0.192 94 E C 2.157 178.746 176.600 -0.018 0.000 0.991 94 E CA 1.855 58.270 56.400 0.025 0.000 0.799 94 E CB -0.598 29.234 29.700 0.219 0.000 0.748 94 E HN 0.678 nan 8.360 nan 0.000 0.449 95 H N -0.395 118.682 119.070 0.012 0.000 2.353 95 H HA 0.010 4.566 4.556 0.000 0.000 0.300 95 H C 1.929 177.254 175.328 -0.005 0.000 1.090 95 H CA 1.829 57.883 56.048 0.011 0.000 1.327 95 H CB -0.212 29.573 29.762 0.039 0.000 1.383 95 H HN 0.154 nan 8.280 nan 0.000 0.508 96 L N 0.211 121.403 121.223 -0.051 0.000 2.056 96 L HA -0.149 4.192 4.340 0.000 0.000 0.207 96 L C 2.703 179.584 176.870 0.019 0.000 1.078 96 L CA 1.366 56.187 54.840 -0.032 0.000 0.749 96 L CB -0.491 41.608 42.059 0.065 0.000 0.901 96 L HN 0.241 nan 8.230 nan 0.000 0.433 97 K N 1.241 121.564 120.400 -0.128 0.000 2.103 97 K HA -0.251 4.070 4.320 0.000 0.000 0.207 97 K C 2.057 178.513 176.600 -0.240 0.000 1.048 97 K CA 1.732 57.797 56.287 -0.371 0.000 0.930 97 K CB -0.060 31.954 32.500 -0.809 0.000 0.716 97 K HN 0.234 nan 8.250 nan 0.000 0.444 98 K N -0.214 120.057 120.400 -0.215 0.000 2.031 98 K HA -0.028 4.293 4.320 0.000 0.000 0.205 98 K C 2.048 178.552 176.600 -0.160 0.000 1.049 98 K CA 1.046 57.234 56.287 -0.165 0.000 0.939 98 K CB -0.167 32.249 32.500 -0.139 0.000 0.717 98 K HN 0.135 nan 8.250 nan 0.000 0.438 99 A N 0.772 123.446 122.820 -0.243 0.000 1.940 99 A HA -0.122 4.198 4.320 0.000 0.000 0.219 99 A C 1.813 179.344 177.584 -0.088 0.000 1.176 99 A CA 1.307 53.221 52.037 -0.204 0.000 0.631 99 A CB -0.346 18.459 19.000 -0.324 0.000 0.814 99 A HN 0.285 nan 8.150 nan 0.000 0.446 100 L N -1.156 120.042 121.223 -0.041 0.000 2.558 100 L HA 0.136 4.477 4.340 0.000 0.000 0.225 100 L C 0.519 177.397 176.870 0.014 0.000 1.128 100 L CA 0.682 55.537 54.840 0.026 0.000 0.868 100 L CB -0.416 41.725 42.059 0.136 0.000 1.006 100 L HN 0.391 nan 8.230 nan 0.000 0.454 101 K N -0.522 119.857 120.400 -0.035 0.000 3.077 101 K HA -0.207 4.113 4.320 0.000 0.000 0.264 101 K C 0.423 177.002 176.600 -0.035 0.000 1.008 101 K CA 0.450 56.713 56.287 -0.040 0.000 0.740 101 K CB -1.957 30.532 32.500 -0.017 0.000 1.273 101 K HN 0.314 nan 8.250 nan 0.000 0.477 102 A N 1.163 123.930 122.820 -0.088 0.000 2.488 102 A HA 0.116 4.436 4.320 0.000 0.000 0.249 102 A C 0.901 178.432 177.584 -0.088 0.000 1.083 102 A CA -0.005 51.970 52.037 -0.103 0.000 0.768 102 A CB 0.319 19.100 19.000 -0.365 0.000 1.017 102 A HN 0.399 nan 8.150 nan 0.000 0.496 103 K N 0.346 120.747 120.400 0.001 0.000 2.358 103 K HA 0.129 4.450 4.320 0.000 0.000 0.197 103 K C 0.497 177.126 176.600 0.049 0.000 1.025 103 K CA 0.353 56.650 56.287 0.017 0.000 1.104 103 K CB 0.389 32.913 32.500 0.039 0.000 0.855 103 K HN 0.701 nan 8.250 nan 0.000 0.531 104 R N 0.813 121.367 120.500 0.091 0.000 2.536 104 R HA 0.243 4.583 4.340 0.000 0.000 0.269 104 R C -1.753 174.686 176.300 0.231 0.000 1.113 104 R CA -0.639 55.571 56.100 0.182 0.000 0.948 104 R CB 1.623 32.070 30.300 0.245 0.000 1.237 104 R HN -0.041 nan 8.270 nan 0.000 0.441 105 V N 0.133 120.168 119.914 0.201 0.000 3.007 105 V HA 0.666 4.786 4.120 0.000 0.000 0.311 105 V C -1.465 174.816 176.094 0.310 0.000 1.120 105 V CA -0.687 61.728 62.300 0.192 0.000 0.980 105 V CB 2.049 33.916 31.823 0.074 0.000 1.033 105 V HN 0.904 nan 8.190 nan 0.000 0.429 106 H N 2.021 121.229 119.070 0.230 0.000 2.689 106 H HA 0.809 5.365 4.556 0.000 0.000 0.346 106 H C -2.148 173.274 175.328 0.157 0.000 1.037 106 H CA -0.363 55.805 56.048 0.199 0.000 1.234 106 H CB 2.179 32.085 29.762 0.241 0.000 1.572 106 H HN 0.717 nan 8.280 nan 0.000 0.524 107 V N 5.690 125.419 119.914 -0.309 0.000 2.638 107 V HA 0.294 4.414 4.120 0.000 0.000 0.306 107 V C -0.363 175.578 176.094 -0.255 0.000 1.052 107 V CA -0.827 61.376 62.300 -0.162 0.000 0.885 107 V CB 1.970 33.732 31.823 -0.101 0.000 0.999 107 V HN 0.517 nan 8.190 nan 0.000 0.424 108 V N 3.484 123.287 119.914 -0.186 0.000 2.417 108 V HA 0.470 4.590 4.120 0.000 0.000 0.291 108 V C -0.119 175.766 176.094 -0.350 0.000 1.024 108 V CA -0.534 61.615 62.300 -0.251 0.000 0.861 108 V CB 1.763 33.439 31.823 -0.245 0.000 0.985 108 V HN 0.981 nan 8.190 nan 0.000 0.436 109 E N 4.185 124.208 120.200 -0.294 0.000 2.133 109 E HA 0.374 4.724 4.350 0.000 0.000 0.274 109 E C -1.003 175.408 176.600 -0.315 0.000 0.930 109 E CA -0.637 55.619 56.400 -0.240 0.000 0.770 109 E CB 0.681 30.379 29.700 -0.003 0.000 1.104 109 E HN 0.739 nan 8.360 nan 0.000 0.403 110 H N 3.073 122.055 119.070 -0.147 0.000 2.479 110 H HA 0.255 4.811 4.556 0.000 0.000 0.335 110 H C -0.635 174.614 175.328 -0.132 0.000 1.142 110 H CA -0.552 55.410 56.048 -0.144 0.000 1.234 110 H CB 1.523 31.161 29.762 -0.206 0.000 1.503 110 H HN 0.569 nan 8.280 nan 0.000 0.510 111 E N 2.926 123.144 120.200 0.029 0.000 2.035 111 E HA 0.209 4.559 4.350 0.000 0.000 0.271 111 E C -0.116 176.441 176.600 -0.071 0.000 0.953 111 E CA -0.867 55.507 56.400 -0.044 0.000 0.777 111 E CB 0.961 30.632 29.700 -0.049 0.000 1.104 111 E HN 0.148 nan 8.360 nan 0.000 0.408 112 R N 1.289 121.708 120.500 -0.134 0.000 2.340 112 R HA 0.295 4.635 4.340 0.000 0.000 0.300 112 R C 0.751 177.028 176.300 -0.038 0.000 1.069 112 R CA -0.441 55.585 56.100 -0.124 0.000 0.984 112 R CB 0.603 30.728 30.300 -0.292 0.000 1.003 112 R HN 0.851 nan 8.270 nan 0.000 0.459 113 G N 3.064 111.864 108.800 0.001 0.000 2.353 113 G HA2 -0.332 3.629 3.960 0.000 0.000 0.294 113 G HA3 -0.332 3.629 3.960 0.000 0.000 0.294 113 G C 0.042 174.935 174.900 -0.011 0.000 1.077 113 G CA -0.074 45.048 45.100 0.035 0.000 1.098 113 G HN 0.551 nan 8.290 nan 0.000 0.511 114 R N -0.876 119.610 120.500 -0.024 0.000 2.640 114 R HA 0.196 4.536 4.340 0.000 0.000 0.270 114 R C 1.321 177.662 176.300 0.069 0.000 1.024 114 R CA -0.297 55.771 56.100 -0.053 0.000 1.085 114 R CB 0.234 30.525 30.300 -0.015 0.000 0.963 114 R HN 0.351 nan 8.270 nan 0.000 0.426 115 Y N 1.274 121.588 120.300 0.023 0.000 2.274 115 Y HA -0.203 4.347 4.550 0.000 0.000 0.290 115 Y C 1.804 177.715 175.900 0.018 0.000 1.145 115 Y CA 1.599 59.712 58.100 0.021 0.000 1.203 115 Y CB -0.448 38.025 38.460 0.020 0.000 0.984 115 Y HN 0.682 nan 8.280 nan 0.000 0.533 116 D N -1.165 119.339 120.400 0.173 0.000 2.363 116 D HA -0.082 4.559 4.640 0.000 0.000 0.220 116 D C 1.298 177.642 176.300 0.073 0.000 0.994 116 D CA 0.692 54.752 54.000 0.100 0.000 0.890 116 D CB -0.145 40.698 40.800 0.072 0.000 0.906 116 D HN 0.192 nan 8.370 nan 0.000 0.530 117 E N 0.192 120.438 120.200 0.078 0.000 2.251 117 E HA 0.187 4.538 4.350 0.000 0.000 0.194 117 E C 1.423 178.059 176.600 0.060 0.000 0.964 117 E CA 0.109 56.542 56.400 0.056 0.000 0.868 117 E CB 0.622 30.348 29.700 0.044 0.000 0.828 117 E HN 0.573 nan 8.360 nan 0.000 0.481 118 I N 0.000 120.621 120.570 0.084 0.000 2.984 118 I HA 0.000 4.170 4.170 0.000 0.000 0.288 118 I CA 0.000 61.346 61.300 0.076 0.000 1.566 118 I CB 0.000 38.060 38.000 0.100 0.000 1.214 118 I HN 0.000 nan 8.210 nan 0.000 0.494