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 1m5q_1_B DATA FIRST_RESID 12 DATA SEQUENCE FVAELNNLLG REVQVVLSNG EVYKGVLHAV DNQLNIVLAN ASNKAGEKFN DATA SEQUENCE RVFIXYRYIV HIDSTERRID XREFAKQAEK IFPGXVKYIE ETNVVLIGDK DATA SEQUENCE VRVSEIGVEG VGPVAERAKR LFEEFLK 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 12 F HA 0.000 nan 4.527 nan 0.000 0.279 12 F C 0.000 175.801 175.800 0.002 0.000 0.967 12 F CA 0.000 58.002 58.000 0.003 0.000 1.383 12 F CB 0.000 39.007 39.000 0.012 0.000 1.145 13 V N 0.994 120.960 119.914 0.086 0.000 2.332 13 V HA -0.298 3.822 4.120 0.000 0.000 0.248 13 V C 2.672 178.820 176.094 0.090 0.000 1.055 13 V CA 2.744 65.095 62.300 0.084 0.000 1.038 13 V CB -0.803 31.020 31.823 0.001 0.000 0.651 13 V HN 0.638 nan 8.190 nan 0.000 0.450 14 A N -0.337 122.525 122.820 0.070 0.000 1.898 14 A HA -0.210 4.111 4.320 0.000 0.000 0.216 14 A C 2.120 179.741 177.584 0.063 0.000 1.181 14 A CA 1.813 53.879 52.037 0.049 0.000 0.620 14 A CB -0.459 18.558 19.000 0.028 0.000 0.819 14 A HN 0.553 nan 8.150 nan 0.000 0.442 15 E N 0.150 120.409 120.200 0.099 0.000 2.077 15 E HA -0.111 4.239 4.350 0.000 0.000 0.193 15 E C 1.904 178.542 176.600 0.064 0.000 0.989 15 E CA 1.054 57.501 56.400 0.079 0.000 0.800 15 E CB -0.315 29.439 29.700 0.089 0.000 0.746 15 E HN 0.606 nan 8.360 nan 0.000 0.452 16 L N 0.582 121.865 121.223 0.100 0.000 2.083 16 L HA -0.183 4.157 4.340 0.000 0.000 0.209 16 L C 1.845 178.747 176.870 0.054 0.000 1.083 16 L CA 1.037 55.922 54.840 0.075 0.000 0.752 16 L CB -0.370 41.766 42.059 0.129 0.000 0.899 16 L HN 0.174 nan 8.230 nan 0.000 0.433 17 N N 0.122 118.855 118.700 0.055 0.000 2.149 17 N HA -0.232 4.508 4.740 0.000 0.000 0.188 17 N C 1.617 177.144 175.510 0.029 0.000 1.019 17 N CA 1.108 54.179 53.050 0.035 0.000 0.857 17 N CB -0.254 38.251 38.487 0.030 0.000 0.997 17 N HN 0.295 nan 8.380 nan 0.000 0.426 18 N N 0.427 119.145 118.700 0.030 0.000 2.453 18 N HA -0.095 4.645 4.740 0.000 0.000 0.183 18 N C 0.724 176.250 175.510 0.027 0.000 1.041 18 N CA 0.573 53.641 53.050 0.029 0.000 0.900 18 N CB 0.089 38.594 38.487 0.031 0.000 0.961 18 N HN 0.299 nan 8.380 nan 0.000 0.443 19 L N 0.830 122.067 121.223 0.023 0.000 2.607 19 L HA 0.175 4.515 4.340 0.000 0.000 0.228 19 L C 0.002 176.884 176.870 0.020 0.000 1.123 19 L CA -0.444 54.407 54.840 0.018 0.000 0.890 19 L CB 0.054 42.119 42.059 0.009 0.000 1.103 19 L HN 0.074 nan 8.230 nan 0.000 0.468 20 L N 1.304 122.538 121.223 0.018 0.000 2.578 20 L HA 0.038 4.378 4.340 0.000 0.000 0.279 20 L C 1.449 178.328 176.870 0.016 0.000 1.227 20 L CA 1.502 56.347 54.840 0.009 0.000 0.900 20 L CB -0.455 41.599 42.059 -0.007 0.000 1.144 20 L HN 0.438 nan 8.230 nan 0.000 0.496 21 G N 2.738 111.553 108.800 0.025 0.000 2.176 21 G HA2 -0.228 3.732 3.960 0.000 0.000 0.253 21 G HA3 -0.228 3.732 3.960 0.000 0.000 0.253 21 G C 0.550 175.470 174.900 0.033 0.000 0.979 21 G CA -0.139 44.982 45.100 0.035 0.000 0.641 21 G HN 0.470 nan 8.290 nan 0.000 0.530 22 R N 0.654 121.171 120.500 0.028 0.000 2.668 22 R HA 0.583 4.923 4.340 0.000 0.000 0.279 22 R C 0.119 176.433 176.300 0.024 0.000 0.976 22 R CA -0.940 55.174 56.100 0.023 0.000 0.978 22 R CB 0.960 31.270 30.300 0.017 0.000 1.133 22 R HN 0.511 nan 8.270 nan 0.000 0.484 23 E N 1.345 121.557 120.200 0.020 0.000 2.338 23 E HA 0.303 4.653 4.350 0.000 0.000 0.272 23 E C -0.577 176.033 176.600 0.017 0.000 1.029 23 E CA -0.533 55.879 56.400 0.021 0.000 0.872 23 E CB 0.828 30.538 29.700 0.017 0.000 1.015 23 E HN 0.391 nan 8.360 nan 0.000 0.417 24 V N 0.869 120.796 119.914 0.022 0.000 3.159 24 V HA 0.486 4.606 4.120 0.000 0.000 0.308 24 V C -1.075 175.035 176.094 0.026 0.000 1.190 24 V CA -1.097 61.213 62.300 0.017 0.000 1.037 24 V CB 1.695 33.525 31.823 0.013 0.000 1.060 24 V HN 0.806 nan 8.190 nan 0.000 0.437 25 Q N 0.908 120.721 119.800 0.022 0.000 2.316 25 Q HA 0.760 5.100 4.340 0.000 0.000 0.264 25 Q C -1.816 174.191 176.000 0.012 0.000 0.987 25 Q CA -0.703 55.116 55.803 0.026 0.000 0.852 25 Q CB 2.228 30.980 28.738 0.024 0.000 1.287 25 Q HN 0.825 nan 8.270 nan 0.000 0.448 26 V N 4.386 124.315 119.914 0.026 0.000 2.376 26 V HA 0.332 4.452 4.120 0.000 0.000 0.287 26 V C -0.467 175.609 176.094 -0.029 0.000 1.015 26 V CA -0.797 61.500 62.300 -0.004 0.000 0.834 26 V CB 1.563 33.413 31.823 0.045 0.000 1.001 26 V HN 0.605 nan 8.190 nan 0.000 0.428 27 V N 6.791 126.582 119.914 -0.204 0.000 2.406 27 V HA 0.427 4.547 4.120 0.000 0.000 0.272 27 V C 0.160 176.191 176.094 -0.105 0.000 1.043 27 V CA -0.258 61.912 62.300 -0.216 0.000 0.915 27 V CB 1.245 32.755 31.823 -0.522 0.000 0.988 27 V HN 0.626 nan 8.190 nan 0.000 0.466 28 L N 3.113 124.347 121.223 0.018 0.000 2.387 28 L HA 0.439 4.779 4.340 0.000 0.000 0.266 28 L C 1.587 178.512 176.870 0.092 0.000 1.059 28 L CA -0.267 54.620 54.840 0.078 0.000 0.801 28 L CB 1.260 43.385 42.059 0.109 0.000 1.223 28 L HN 0.595 nan 8.230 nan 0.000 0.456 29 S N 0.722 116.513 115.700 0.152 0.000 2.423 29 S HA -0.120 4.350 4.470 0.000 0.000 0.231 29 S C 1.451 176.131 174.600 0.135 0.000 1.014 29 S CA 1.510 59.806 58.200 0.161 0.000 0.965 29 S CB -0.269 63.085 63.200 0.257 0.000 0.785 29 S HN 0.860 nan 8.310 nan 0.000 0.495 30 N N 0.341 119.109 118.700 0.114 0.000 2.461 30 N HA 0.152 4.892 4.740 0.000 0.000 0.188 30 N C 1.124 176.665 175.510 0.053 0.000 1.134 30 N CA 1.111 54.197 53.050 0.061 0.000 0.878 30 N CB -0.391 38.097 38.487 0.001 0.000 0.972 30 N HN 0.440 nan 8.380 nan 0.000 0.456 31 G N -0.462 108.374 108.800 0.061 0.000 2.213 31 G HA2 -0.264 3.696 3.960 0.000 0.000 0.236 31 G HA3 -0.264 3.696 3.960 0.000 0.000 0.236 31 G C -0.298 174.626 174.900 0.041 0.000 0.991 31 G CA 0.062 45.190 45.100 0.046 0.000 0.629 31 G HN 0.500 nan 8.290 nan 0.000 0.517 32 E N -0.163 120.077 120.200 0.067 0.000 2.374 32 E HA 0.522 4.872 4.350 0.000 0.000 0.260 32 E C -0.388 176.253 176.600 0.068 0.000 1.101 32 E CA -0.176 56.264 56.400 0.068 0.000 0.907 32 E CB 2.048 31.879 29.700 0.217 0.000 1.014 32 E HN 0.198 nan 8.360 nan 0.000 0.427 33 V N 2.608 122.495 119.914 -0.044 0.000 2.569 33 V HA 0.244 4.364 4.120 0.000 0.000 0.301 33 V C -1.361 174.638 176.094 -0.158 0.000 1.044 33 V CA -0.812 61.472 62.300 -0.027 0.000 0.874 33 V CB 0.620 32.416 31.823 -0.045 0.000 1.002 33 V HN 0.560 nan 8.190 nan 0.000 0.424 34 Y N 3.016 123.312 120.300 -0.006 0.000 2.409 34 Y HA 0.631 5.181 4.550 0.000 0.000 0.339 34 Y C 0.433 176.335 175.900 0.004 0.000 1.033 34 Y CA -0.663 57.444 58.100 0.011 0.000 1.094 34 Y CB 2.095 40.559 38.460 0.008 0.000 1.210 34 Y HN 0.436 nan 8.280 nan 0.000 0.456 35 K N 2.056 122.514 120.400 0.097 0.000 2.324 35 K HA 0.831 5.151 4.320 0.000 0.000 0.253 35 K C -0.468 176.181 176.600 0.083 0.000 0.932 35 K CA -0.894 55.433 56.287 0.066 0.000 0.799 35 K CB 2.436 34.950 32.500 0.022 0.000 1.154 35 K HN 0.888 nan 8.250 nan 0.000 0.425 36 G N 0.312 109.151 108.800 0.066 0.000 2.441 36 G HA2 0.263 4.223 3.960 0.000 0.000 0.294 36 G HA3 0.263 4.223 3.960 0.000 0.000 0.294 36 G C -1.567 173.359 174.900 0.044 0.000 1.393 36 G CA -0.717 44.418 45.100 0.058 0.000 0.796 36 G HN 0.273 nan 8.290 nan 0.000 0.494 37 V N 1.326 121.264 119.914 0.041 0.000 2.555 37 V HA 0.255 4.375 4.120 0.000 0.000 0.286 37 V C 0.944 177.075 176.094 0.062 0.000 1.044 37 V CA -0.525 61.803 62.300 0.047 0.000 1.026 37 V CB 1.421 33.276 31.823 0.054 0.000 0.981 37 V HN 0.604 nan 8.190 nan 0.000 0.480 38 L N 5.012 126.268 121.223 0.055 0.000 2.565 38 L HA 0.092 4.432 4.340 0.000 0.000 0.275 38 L C 1.204 178.121 176.870 0.079 0.000 1.137 38 L CA 0.116 54.991 54.840 0.057 0.000 0.915 38 L CB 0.103 42.185 42.059 0.038 0.000 1.232 38 L HN 0.876 nan 8.230 nan 0.000 0.473 39 H N 4.133 123.195 119.070 -0.013 0.000 2.431 39 H HA 0.347 4.903 4.556 0.000 0.000 0.295 39 H C 0.057 175.390 175.328 0.008 0.000 1.038 39 H CA 0.940 56.981 56.048 -0.011 0.000 1.360 39 H CB 0.570 30.306 29.762 -0.043 0.000 1.433 39 H HN 0.639 nan 8.280 nan 0.000 0.536 40 A N 0.079 122.902 122.820 0.006 0.000 2.574 40 A HA 0.588 4.908 4.320 0.000 0.000 0.297 40 A C -1.764 175.845 177.584 0.041 0.000 1.062 40 A CA -0.184 51.841 52.037 -0.020 0.000 0.686 40 A CB 1.493 20.520 19.000 0.045 0.000 1.285 40 A HN 0.231 nan 8.150 nan 0.000 0.403 41 V N 2.400 122.335 119.914 0.036 0.000 2.733 41 V HA 0.694 4.814 4.120 0.000 0.000 0.306 41 V C -1.716 174.404 176.094 0.044 0.000 1.084 41 V CA -0.331 62.003 62.300 0.057 0.000 0.905 41 V CB 1.963 33.825 31.823 0.065 0.000 1.010 41 V HN 1.253 nan 8.190 nan 0.000 0.424 42 D N 3.977 124.404 120.400 0.045 0.000 2.506 42 D HA 0.416 5.057 4.640 0.000 0.000 0.254 42 D C 0.602 176.895 176.300 -0.012 0.000 1.089 42 D CA -0.644 53.368 54.000 0.020 0.000 1.050 42 D CB 0.701 41.518 40.800 0.028 0.000 1.221 42 D HN 0.274 nan 8.370 nan 0.000 0.589 43 N N -0.546 118.133 118.700 -0.035 0.000 2.205 43 N HA -0.148 4.592 4.740 0.000 0.000 0.186 43 N C 1.184 176.613 175.510 -0.135 0.000 1.015 43 N CA 1.103 54.110 53.050 -0.071 0.000 0.862 43 N CB -0.223 38.224 38.487 -0.066 0.000 0.986 43 N HN 0.528 nan 8.380 nan 0.000 0.429 44 Q N -0.092 119.608 119.800 -0.167 0.000 2.444 44 Q HA 0.144 4.484 4.340 0.000 0.000 0.206 44 Q C -0.203 175.595 176.000 -0.336 0.000 0.948 44 Q CA -0.136 55.448 55.803 -0.365 0.000 0.946 44 Q CB 0.452 28.922 28.738 -0.446 0.000 1.027 44 Q HN 0.044 nan 8.270 nan 0.000 0.513 45 L N 0.475 121.632 121.223 -0.111 0.000 4.140 45 L HA -0.200 4.140 4.340 0.000 0.000 0.406 45 L C -0.725 176.229 176.870 0.139 0.000 1.175 45 L CA 0.603 55.454 54.840 0.018 0.000 0.939 45 L CB -2.309 39.747 42.059 -0.005 0.000 2.105 45 L HN 0.344 nan 8.230 nan 0.000 0.803 46 N N 0.336 119.127 118.700 0.152 0.000 2.482 46 N HA 0.534 5.274 4.740 0.000 0.000 0.260 46 N C 0.362 175.961 175.510 0.148 0.000 1.236 46 N CA 0.055 53.231 53.050 0.210 0.000 0.938 46 N CB 1.326 39.935 38.487 0.203 0.000 1.128 46 N HN 0.309 nan 8.380 nan 0.000 0.448 47 I N 0.839 121.488 120.570 0.133 0.000 2.686 47 I HA 0.274 4.444 4.170 0.000 0.000 0.295 47 I C -0.798 175.353 176.117 0.057 0.000 1.114 47 I CA -0.944 60.412 61.300 0.094 0.000 1.038 47 I CB 2.322 40.371 38.000 0.082 0.000 1.238 47 I HN -0.010 nan 8.210 nan 0.000 0.420 48 V N 6.451 126.390 119.914 0.042 0.000 2.448 48 V HA 0.491 4.611 4.120 0.000 0.000 0.295 48 V C -0.136 175.931 176.094 -0.044 0.000 1.025 48 V CA -0.549 61.711 62.300 -0.066 0.000 0.859 48 V CB 1.818 33.652 31.823 0.019 0.000 0.988 48 V HN 0.456 nan 8.190 nan 0.000 0.431 49 L N 3.671 124.811 121.223 -0.139 0.000 2.331 49 L HA 0.901 5.241 4.340 0.000 0.000 0.275 49 L C 0.308 177.103 176.870 -0.124 0.000 1.022 49 L CA -0.577 54.227 54.840 -0.060 0.000 0.812 49 L CB 1.906 43.949 42.059 -0.027 0.000 1.257 49 L HN 0.746 nan 8.230 nan 0.000 0.435 50 A N 1.459 124.244 122.820 -0.057 0.000 2.340 50 A HA 0.527 4.847 4.320 0.000 0.000 0.331 50 A C -0.101 177.467 177.584 -0.027 0.000 1.140 50 A CA -0.586 51.386 52.037 -0.108 0.000 0.801 50 A CB 0.678 19.613 19.000 -0.108 0.000 1.234 50 A HN 0.853 nan 8.150 nan 0.000 0.469 51 N N -0.874 117.814 118.700 -0.019 0.000 2.688 51 N HA -0.177 4.563 4.740 0.000 0.000 0.258 51 N C -0.004 175.535 175.510 0.048 0.000 1.016 51 N CA 1.155 54.214 53.050 0.016 0.000 0.747 51 N CB -1.301 37.189 38.487 0.005 0.000 0.895 51 N HN 1.164 nan 8.380 nan 0.000 0.543 52 A N -0.029 122.852 122.820 0.103 0.000 2.282 52 A HA 0.822 5.142 4.320 0.000 0.000 0.319 52 A C 0.584 178.297 177.584 0.215 0.000 1.121 52 A CA 0.118 52.255 52.037 0.167 0.000 0.836 52 A CB 1.216 20.352 19.000 0.226 0.000 1.146 52 A HN 0.582 nan 8.150 nan 0.000 0.494 53 S N 0.207 116.003 115.700 0.159 0.000 2.595 53 S HA 0.703 5.173 4.470 0.000 0.000 0.281 53 S C -0.662 173.872 174.600 -0.109 0.000 1.117 53 S CA -0.748 57.489 58.200 0.062 0.000 0.873 53 S CB 1.420 64.605 63.200 -0.024 0.000 1.108 53 S HN 1.044 nan 8.310 nan 0.000 0.477 54 N N 0.570 119.111 118.700 -0.264 0.000 2.671 54 N HA 0.514 5.254 4.740 0.000 0.000 0.303 54 N C 0.203 175.554 175.510 -0.266 0.000 1.277 54 N CA -1.002 51.710 53.050 -0.564 0.000 0.933 54 N CB 0.118 38.133 38.487 -0.787 0.000 1.190 54 N HN 0.422 nan 8.380 nan 0.000 0.600 55 K N -0.898 119.360 120.400 -0.236 0.000 2.362 55 K HA 0.205 4.525 4.320 0.000 0.000 0.200 55 K C 0.994 177.541 176.600 -0.089 0.000 1.046 55 K CA 0.839 57.050 56.287 -0.127 0.000 0.952 55 K CB -0.662 31.781 32.500 -0.095 0.000 0.753 55 K HN 0.669 nan 8.250 nan 0.000 0.466 56 A N -0.746 122.020 122.820 -0.089 0.000 2.302 56 A HA 0.365 4.685 4.320 0.000 0.000 0.219 56 A C 1.321 178.872 177.584 -0.056 0.000 1.243 56 A CA 0.605 52.611 52.037 -0.051 0.000 0.856 56 A CB -0.568 18.418 19.000 -0.023 0.000 0.893 56 A HN 0.315 nan 8.150 nan 0.000 0.491 57 G N -0.392 108.363 108.800 -0.075 0.000 2.184 57 G HA2 -0.286 3.674 3.960 0.000 0.000 0.264 57 G HA3 -0.286 3.674 3.960 0.000 0.000 0.264 57 G C 0.006 174.842 174.900 -0.107 0.000 0.975 57 G CA 0.494 45.547 45.100 -0.079 0.000 0.642 57 G HN 0.676 nan 8.290 nan 0.000 0.536 58 E N 0.376 120.508 120.200 -0.112 0.000 2.398 58 E HA 0.442 4.792 4.350 0.000 0.000 0.263 58 E C 0.241 176.616 176.600 -0.374 0.000 1.046 58 E CA 0.004 56.253 56.400 -0.253 0.000 0.908 58 E CB 0.845 30.425 29.700 -0.200 0.000 0.963 58 E HN 0.110 nan 8.360 nan 0.000 0.431 59 K N 2.542 122.586 120.400 -0.594 0.000 2.316 59 K HA 0.440 4.760 4.320 0.000 0.000 0.251 59 K C -1.692 174.483 176.600 -0.709 0.000 0.934 59 K CA -0.651 55.382 56.287 -0.423 0.000 0.802 59 K CB 0.864 33.238 32.500 -0.209 0.000 1.171 59 K HN 0.384 nan 8.250 nan 0.000 0.426 60 F N 1.845 121.818 119.950 0.039 0.000 2.578 60 F HA 0.307 4.834 4.527 0.000 0.000 0.311 60 F C 1.490 177.279 175.800 -0.019 0.000 1.094 60 F CA -0.847 57.165 58.000 0.020 0.000 0.923 60 F CB 1.631 40.652 39.000 0.035 0.000 1.230 60 F HN 0.589 nan 8.300 nan 0.000 0.450 61 N N 1.089 119.874 118.700 0.141 0.000 2.106 61 N HA -0.063 4.677 4.740 0.000 0.000 0.188 61 N C -0.044 175.441 175.510 -0.042 0.000 1.029 61 N CA 1.120 54.190 53.050 0.034 0.000 0.848 61 N CB 0.268 38.771 38.487 0.028 0.000 1.007 61 N HN 0.397 nan 8.380 nan 0.000 0.423 62 R N 0.636 121.101 120.500 -0.058 0.000 2.628 62 R HA 0.434 4.774 4.340 0.000 0.000 0.288 62 R C -1.307 174.770 176.300 -0.371 0.000 0.980 62 R CA -0.644 55.264 56.100 -0.320 0.000 0.891 62 R CB 2.263 32.297 30.300 -0.444 0.000 1.188 62 R HN -0.130 nan 8.270 nan 0.000 0.450 63 V N 4.276 123.882 119.914 -0.513 0.000 2.443 63 V HA 0.447 4.567 4.120 0.000 0.000 0.293 63 V C -0.882 174.884 176.094 -0.547 0.000 1.021 63 V CA -0.726 61.299 62.300 -0.457 0.000 0.848 63 V CB 1.348 32.931 31.823 -0.400 0.000 0.998 63 V HN 0.506 nan 8.190 nan 0.000 0.424 64 F N 5.556 125.413 119.950 -0.155 0.000 2.334 64 F HA 0.599 5.126 4.527 0.000 0.000 0.367 64 F C 0.441 176.173 175.800 -0.113 0.000 1.115 64 F CA -0.348 57.599 58.000 -0.090 0.000 1.116 64 F CB 0.572 39.536 39.000 -0.060 0.000 1.230 64 F HN 0.263 nan 8.300 nan 0.000 0.484 68 R N 0.241 120.318 120.500 -0.705 0.000 2.200 68 R HA -0.069 4.271 4.340 0.000 0.000 0.234 68 R C 0.390 176.375 176.300 -0.526 0.000 1.127 68 R CA 2.279 58.020 56.100 -0.599 0.000 0.989 68 R CB -0.340 29.505 30.300 -0.758 0.000 0.869 68 R HN 0.527 nan 8.270 nan 0.000 0.459 69 Y N -0.468 119.775 120.300 -0.094 0.000 2.467 69 Y HA 0.273 4.823 4.550 0.000 0.000 0.250 69 Y C 0.377 176.277 175.900 -0.001 0.000 1.155 69 Y CA -0.421 57.656 58.100 -0.039 0.000 1.249 69 Y CB 0.615 39.044 38.460 -0.051 0.000 1.146 69 Y HN -0.125 nan 8.280 nan 0.000 0.524 70 I N 0.303 120.938 120.570 0.108 0.000 2.352 70 I HA 0.058 4.228 4.170 0.000 0.000 0.290 70 I C 0.705 176.880 176.117 0.097 0.000 1.036 70 I CA -0.153 61.208 61.300 0.103 0.000 1.336 70 I CB 1.285 39.364 38.000 0.131 0.000 1.407 70 I HN -0.037 nan 8.210 nan 0.000 0.497 71 V N 5.468 125.420 119.914 0.063 0.000 2.374 71 V HA -0.008 4.112 4.120 0.000 0.000 0.241 71 V C 0.474 176.683 176.094 0.191 0.000 1.034 71 V CA 1.058 63.428 62.300 0.117 0.000 1.037 71 V CB -0.569 31.331 31.823 0.128 0.000 0.682 71 V HN 0.857 nan 8.190 nan 0.000 0.463 72 H N -2.002 117.116 119.070 0.081 0.000 3.003 72 H HA 0.576 5.132 4.556 0.000 0.000 0.327 72 H C -1.665 173.674 175.328 0.018 0.000 1.353 72 H CA -1.168 54.908 56.048 0.048 0.000 1.142 72 H CB 1.739 31.512 29.762 0.017 0.000 1.864 72 H HN 0.146 nan 8.280 nan 0.000 0.529 73 I N 2.091 122.683 120.570 0.038 0.000 2.436 73 I HA 0.222 4.392 4.170 0.000 0.000 0.289 73 I C -1.017 175.101 176.117 0.002 0.000 1.010 73 I CA -0.540 60.747 61.300 -0.022 0.000 1.098 73 I CB 1.830 39.790 38.000 -0.066 0.000 1.266 73 I HN 0.426 nan 8.210 nan 0.000 0.434 74 D N 4.455 124.875 120.400 0.033 0.000 2.481 74 D HA 0.427 5.067 4.640 0.000 0.000 0.244 74 D C -0.855 175.446 176.300 0.001 0.000 1.057 74 D CA -0.406 53.614 54.000 0.034 0.000 0.848 74 D CB 2.421 43.276 40.800 0.091 0.000 1.388 74 D HN 0.313 nan 8.370 nan 0.000 0.475 75 S N -0.485 115.205 115.700 -0.016 0.000 2.521 75 S HA 0.469 4.939 4.470 0.000 0.000 0.295 75 S C 0.387 174.977 174.600 -0.018 0.000 1.098 75 S CA -0.593 57.596 58.200 -0.017 0.000 0.999 75 S CB 1.137 64.320 63.200 -0.028 0.000 1.034 75 S HN 0.427 nan 8.310 nan 0.000 0.483 76 T N 0.565 115.111 114.554 -0.013 0.000 3.092 76 T HA 0.396 4.746 4.350 0.000 0.000 0.258 76 T C 0.095 174.783 174.700 -0.019 0.000 1.031 76 T CA -0.267 61.824 62.100 -0.016 0.000 0.925 76 T CB -0.182 68.680 68.868 -0.010 0.000 1.036 76 T HN 0.612 nan 8.240 nan 0.000 0.544 77 E N 1.562 121.750 120.200 -0.020 0.000 2.212 77 E HA 0.468 4.818 4.350 0.000 0.000 0.270 77 E C -0.383 176.198 176.600 -0.032 0.000 0.956 77 E CA -1.108 55.279 56.400 -0.021 0.000 0.825 77 E CB 1.210 30.902 29.700 -0.013 0.000 1.167 77 E HN 0.124 nan 8.360 nan 0.000 0.400 78 R N 2.581 123.059 120.500 -0.038 0.000 2.207 78 R HA 0.367 4.707 4.340 0.000 0.000 0.334 78 R C -0.274 176.000 176.300 -0.044 0.000 1.013 78 R CA -0.424 55.642 56.100 -0.057 0.000 0.858 78 R CB 0.728 30.986 30.300 -0.070 0.000 1.094 78 R HN 0.335 nan 8.270 nan 0.000 0.457 79 R N 3.924 124.400 120.500 -0.040 0.000 2.412 79 R HA 0.355 4.695 4.340 0.000 0.000 0.304 79 R C 0.204 176.507 176.300 0.006 0.000 1.066 79 R CA -0.744 55.350 56.100 -0.010 0.000 0.923 79 R CB 1.463 31.766 30.300 0.005 0.000 1.156 79 R HN 0.552 nan 8.270 nan 0.000 0.513 80 I N 2.368 122.953 120.570 0.024 0.000 2.826 80 I HA -0.164 4.006 4.170 0.000 0.000 0.295 80 I C 0.915 177.136 176.117 0.173 0.000 1.213 80 I CA 1.073 62.435 61.300 0.104 0.000 1.436 80 I CB -0.012 38.089 38.000 0.169 0.000 1.348 80 I HN 0.448 nan 8.210 nan 0.000 0.570 84 E N 0.266 120.468 120.200 0.004 0.000 2.072 84 E HA -0.084 4.266 4.350 0.000 0.000 0.191 84 E C 1.307 177.920 176.600 0.022 0.000 0.985 84 E CA 1.482 57.935 56.400 0.088 0.000 0.801 84 E CB -0.078 29.770 29.700 0.247 0.000 0.750 84 E HN 0.214 nan 8.360 nan 0.000 0.452 85 F N 0.775 120.575 119.950 -0.250 0.000 2.161 85 F HA -0.138 4.389 4.527 0.000 0.000 0.300 85 F C 1.929 177.603 175.800 -0.211 0.000 1.089 85 F CA 1.535 59.162 58.000 -0.622 0.000 1.282 85 F CB -0.537 37.943 39.000 -0.866 0.000 1.010 85 F HN 0.102 nan 8.300 nan 0.000 0.485 86 A N 0.276 123.011 122.820 -0.141 0.000 1.933 86 A HA -0.194 4.126 4.320 0.000 0.000 0.218 86 A C 2.282 179.771 177.584 -0.158 0.000 1.175 86 A CA 1.759 53.728 52.037 -0.113 0.000 0.628 86 A CB -0.638 18.408 19.000 0.076 0.000 0.814 86 A HN 0.464 nan 8.150 nan 0.000 0.444 87 K N -0.651 119.672 120.400 -0.127 0.000 2.057 87 K HA -0.149 4.171 4.320 0.000 0.000 0.206 87 K C 2.300 178.827 176.600 -0.122 0.000 1.050 87 K CA 1.588 57.823 56.287 -0.087 0.000 0.935 87 K CB -0.179 32.296 32.500 -0.043 0.000 0.715 87 K HN 0.613 nan 8.250 nan 0.000 0.439 88 Q N -0.005 119.677 119.800 -0.197 0.000 2.123 88 Q HA -0.060 4.280 4.340 0.000 0.000 0.199 88 Q C 2.143 177.986 176.000 -0.261 0.000 0.966 88 Q CA 1.158 56.843 55.803 -0.196 0.000 0.845 88 Q CB -0.049 28.585 28.738 -0.172 0.000 0.907 88 Q HN 0.307 nan 8.270 nan 0.000 0.439 89 A N 1.107 123.659 122.820 -0.446 0.000 1.930 89 A HA -0.229 4.091 4.320 0.000 0.000 0.217 89 A C 1.928 179.524 177.584 0.019 0.000 1.175 89 A CA 1.634 53.530 52.037 -0.235 0.000 0.627 89 A CB -0.421 18.347 19.000 -0.386 0.000 0.815 89 A HN 0.279 nan 8.150 nan 0.000 0.443 90 E N 0.679 120.852 120.200 -0.044 0.000 2.160 90 E HA -0.182 4.168 4.350 0.000 0.000 0.195 90 E C 1.809 178.402 176.600 -0.011 0.000 0.991 90 E CA 1.694 58.097 56.400 0.005 0.000 0.810 90 E CB -0.183 29.509 29.700 -0.014 0.000 0.742 90 E HN 0.579 nan 8.360 nan 0.000 0.466 91 K N -0.342 120.025 120.400 -0.054 0.000 2.288 91 K HA -0.025 4.295 4.320 0.000 0.000 0.201 91 K C 1.535 178.065 176.600 -0.117 0.000 1.048 91 K CA 0.658 56.904 56.287 -0.068 0.000 0.956 91 K CB 0.214 32.674 32.500 -0.067 0.000 0.746 91 K HN 0.256 nan 8.250 nan 0.000 0.461 92 I N -0.541 119.916 120.570 -0.189 0.000 2.927 92 I HA 0.000 4.170 4.170 0.000 0.000 0.268 92 I C 0.624 176.399 176.117 -0.571 0.000 1.153 92 I CA 0.818 61.858 61.300 -0.434 0.000 1.459 92 I CB -0.189 37.431 38.000 -0.634 0.000 1.149 92 I HN -0.094 nan 8.210 nan 0.000 0.443 93 F N 3.339 123.265 119.950 -0.039 0.000 2.542 93 F HA 0.360 4.887 4.527 0.000 0.000 0.323 93 F C -2.148 173.636 175.800 -0.027 0.000 1.411 93 F CA -2.188 55.797 58.000 -0.025 0.000 1.124 93 F CB -0.014 38.974 39.000 -0.021 0.000 1.331 93 F HN -0.124 nan 8.300 nan 0.000 0.560 94 P HA 0.150 nan 4.420 nan 0.000 0.264 94 P C 0.676 178.014 177.300 0.063 0.000 1.183 94 P CA 0.938 64.070 63.100 0.053 0.000 0.763 94 P CB 0.885 32.594 31.700 0.016 0.000 0.807 98 K N 2.909 123.326 120.400 0.029 0.000 2.565 98 K HA 0.540 4.860 4.320 0.000 0.000 0.251 98 K C -2.072 174.571 176.600 0.072 0.000 0.956 98 K CA -0.681 55.632 56.287 0.042 0.000 0.809 98 K CB 2.122 34.625 32.500 0.005 0.000 1.267 98 K HN 0.711 nan 8.250 nan 0.000 0.438 99 Y N 5.664 125.971 120.300 0.013 0.000 2.316 99 Y HA 0.352 4.902 4.550 0.000 0.000 0.331 99 Y C -0.587 175.323 175.900 0.016 0.000 1.083 99 Y CA -0.715 57.400 58.100 0.025 0.000 1.206 99 Y CB 0.722 39.201 38.460 0.033 0.000 1.195 99 Y HN 0.395 nan 8.280 nan 0.000 0.497 100 I N 7.765 127.883 120.570 -0.754 0.000 2.371 100 I HA 0.094 4.264 4.170 0.000 0.000 0.282 100 I C 1.012 176.638 176.117 -0.818 0.000 1.031 100 I CA -0.375 60.591 61.300 -0.557 0.000 1.180 100 I CB 1.019 38.838 38.000 -0.303 0.000 1.336 100 I HN 0.851 nan 8.210 nan 0.000 0.467 101 E N 4.270 124.106 120.200 -0.608 0.000 2.204 101 E HA -0.212 4.138 4.350 0.000 0.000 0.194 101 E C 0.685 177.202 176.600 -0.138 0.000 0.989 101 E CA 1.214 57.447 56.400 -0.278 0.000 0.824 101 E CB 0.208 29.928 29.700 0.034 0.000 0.756 101 E HN 0.553 nan 8.360 nan 0.000 0.477 102 E N 0.629 120.748 120.200 -0.134 0.000 2.204 102 E HA -0.131 4.219 4.350 0.000 0.000 0.195 102 E C 1.668 178.225 176.600 -0.071 0.000 0.990 102 E CA 2.003 58.357 56.400 -0.076 0.000 0.821 102 E CB 0.035 29.695 29.700 -0.066 0.000 0.750 102 E HN 0.602 nan 8.360 nan 0.000 0.477 103 T N -3.836 110.652 114.554 -0.110 0.000 3.058 103 T HA 0.121 4.471 4.350 0.000 0.000 0.278 103 T C 0.433 175.092 174.700 -0.067 0.000 0.974 103 T CA -0.022 62.032 62.100 -0.077 0.000 0.893 103 T CB -0.173 68.647 68.868 -0.079 0.000 1.138 103 T HN 0.219 nan 8.240 nan 0.000 0.529 104 N N 0.220 118.855 118.700 -0.109 0.000 2.756 104 N HA -0.150 4.590 4.740 0.000 0.000 0.248 104 N C -1.000 174.529 175.510 0.030 0.000 1.062 104 N CA 0.045 53.106 53.050 0.018 0.000 0.696 104 N CB -0.972 37.588 38.487 0.122 0.000 0.946 104 N HN 0.367 nan 8.380 nan 0.000 0.548 105 V N 0.982 120.825 119.914 -0.120 0.000 2.914 105 V HA 0.599 4.719 4.120 0.000 0.000 0.314 105 V C -0.087 175.993 176.094 -0.025 0.000 1.084 105 V CA -0.695 61.572 62.300 -0.054 0.000 0.963 105 V CB 2.337 34.106 31.823 -0.090 0.000 1.025 105 V HN -0.010 nan 8.190 nan 0.000 0.432 106 V N 4.943 124.892 119.914 0.059 0.000 2.417 106 V HA 0.488 4.608 4.120 0.000 0.000 0.291 106 V C -0.351 175.765 176.094 0.037 0.000 1.024 106 V CA -0.483 61.897 62.300 0.133 0.000 0.861 106 V CB 1.566 33.597 31.823 0.346 0.000 0.985 106 V HN 0.578 nan 8.190 nan 0.000 0.436 107 L N 5.752 126.973 121.223 -0.003 0.000 2.289 107 L HA 0.577 4.917 4.340 0.000 0.000 0.285 107 L C -0.564 176.265 176.870 -0.067 0.000 1.049 107 L CA -0.451 54.361 54.840 -0.047 0.000 0.804 107 L CB 1.399 43.425 42.059 -0.056 0.000 1.195 107 L HN 0.393 nan 8.230 nan 0.000 0.428 108 I N 2.986 123.476 120.570 -0.133 0.000 2.411 108 I HA 0.445 4.615 4.170 0.000 0.000 0.284 108 I C 0.754 176.743 176.117 -0.213 0.000 1.012 108 I CA 0.027 61.177 61.300 -0.251 0.000 1.119 108 I CB 0.803 38.497 38.000 -0.511 0.000 1.261 108 I HN 0.875 nan 8.210 nan 0.000 0.448 109 G N 6.270 114.986 108.800 -0.139 0.000 2.645 109 G HA2 -0.315 3.645 3.960 0.000 0.000 0.246 109 G HA3 -0.315 3.645 3.960 0.000 0.000 0.246 109 G C 0.302 175.159 174.900 -0.071 0.000 1.322 109 G CA 0.542 45.589 45.100 -0.088 0.000 0.898 109 G HN 0.650 nan 8.290 nan 0.000 0.573 110 D N -0.434 119.933 120.400 -0.054 0.000 2.354 110 D HA 0.158 4.798 4.640 0.000 0.000 0.209 110 D C 1.910 178.180 176.300 -0.051 0.000 1.015 110 D CA 1.323 55.296 54.000 -0.046 0.000 0.867 110 D CB 0.008 40.789 40.800 -0.032 0.000 0.933 110 D HN 0.334 nan 8.370 nan 0.000 0.520 111 K N -0.463 119.901 120.400 -0.060 0.000 2.477 111 K HA 0.223 4.543 4.320 0.000 0.000 0.208 111 K C -0.435 176.123 176.600 -0.070 0.000 1.117 111 K CA -0.059 56.194 56.287 -0.057 0.000 1.039 111 K CB 2.362 34.836 32.500 -0.043 0.000 0.937 111 K HN -0.033 nan 8.250 nan 0.000 0.570 112 V N 3.172 123.029 119.914 -0.095 0.000 2.581 112 V HA 0.430 4.550 4.120 0.000 0.000 0.303 112 V C -0.213 175.814 176.094 -0.111 0.000 1.041 112 V CA -0.916 61.319 62.300 -0.109 0.000 0.907 112 V CB 1.932 33.669 31.823 -0.145 0.000 0.994 112 V HN 0.261 nan 8.190 nan 0.000 0.442 113 R N 2.816 123.249 120.500 -0.111 0.000 2.621 113 R HA 0.858 5.198 4.340 0.000 0.000 0.284 113 R C -2.318 173.889 176.300 -0.156 0.000 0.998 113 R CA -0.664 55.369 56.100 -0.111 0.000 0.895 113 R CB 2.168 32.410 30.300 -0.097 0.000 1.195 113 R HN 0.371 nan 8.270 nan 0.000 0.450 114 V N 2.561 122.375 119.914 -0.166 0.000 2.487 114 V HA 0.445 4.566 4.120 0.000 0.000 0.298 114 V C 0.009 175.930 176.094 -0.287 0.000 1.028 114 V CA -0.557 61.547 62.300 -0.326 0.000 0.860 114 V CB 1.444 33.014 31.823 -0.420 0.000 0.991 114 V HN 1.029 nan 8.190 nan 0.000 0.427 115 S N 2.577 118.076 115.700 -0.336 0.000 2.786 115 S HA 0.424 4.894 4.470 0.000 0.000 0.307 115 S C 0.890 175.385 174.600 -0.175 0.000 1.121 115 S CA -0.107 57.985 58.200 -0.181 0.000 0.975 115 S CB 1.514 64.644 63.200 -0.117 0.000 1.220 115 S HN 0.850 nan 8.310 nan 0.000 0.550 116 E N -0.316 119.894 120.200 0.016 0.000 2.409 116 E HA -0.049 4.301 4.350 0.000 0.000 0.198 116 E C 1.017 177.744 176.600 0.211 0.000 1.024 116 E CA 0.787 57.297 56.400 0.183 0.000 0.861 116 E CB -0.613 29.185 29.700 0.163 0.000 0.788 116 E HN 0.616 nan 8.360 nan 0.000 0.521 117 I N 0.682 121.270 120.570 0.030 0.000 3.603 117 I HA 0.213 4.383 4.170 0.000 0.000 0.297 117 I C 1.062 177.139 176.117 -0.067 0.000 1.269 117 I CA 0.829 62.147 61.300 0.030 0.000 1.361 117 I CB 0.710 38.701 38.000 -0.015 0.000 1.063 117 I HN 0.344 nan 8.210 nan 0.000 0.448 118 G N -0.393 108.115 108.800 -0.486 0.000 2.331 118 G HA2 0.007 3.967 3.960 0.000 0.000 0.402 118 G HA3 0.007 3.967 3.960 0.000 0.000 0.402 118 G C -1.140 173.302 174.900 -0.763 0.000 1.275 118 G CA -0.915 43.651 45.100 -0.889 0.000 1.003 118 G HN -0.213 nan 8.290 nan 0.000 0.500 119 V N 0.629 120.214 119.914 -0.548 0.000 2.546 119 V HA 0.560 4.681 4.120 0.000 0.000 0.284 119 V C 0.425 176.403 176.094 -0.193 0.000 1.050 119 V CA 0.121 62.217 62.300 -0.340 0.000 0.981 119 V CB 1.398 33.108 31.823 -0.189 0.000 0.990 119 V HN 0.680 nan 8.190 nan 0.000 0.474 120 E N 2.318 122.419 120.200 -0.164 0.000 2.191 120 E HA 0.699 5.049 4.350 0.000 0.000 0.263 120 E C 0.089 176.637 176.600 -0.086 0.000 0.881 120 E CA -0.041 56.294 56.400 -0.108 0.000 0.757 120 E CB 1.914 31.551 29.700 -0.105 0.000 1.147 120 E HN 0.999 nan 8.360 nan 0.000 0.414 121 G N 0.695 109.458 108.800 -0.061 0.000 2.341 121 G HA2 0.328 4.288 3.960 0.000 0.000 0.293 121 G HA3 0.328 4.288 3.960 0.000 0.000 0.293 121 G C -1.442 173.440 174.900 -0.030 0.000 1.298 121 G CA -0.256 44.814 45.100 -0.049 0.000 0.868 121 G HN 0.664 nan 8.290 nan 0.000 0.540 122 V N -2.573 117.327 119.914 -0.023 0.000 2.962 122 V HA 1.045 5.165 4.120 0.000 0.000 0.313 122 V C 0.743 176.837 176.094 -0.001 0.000 1.099 122 V CA 0.409 62.703 62.300 -0.009 0.000 0.971 122 V CB 1.037 32.854 31.823 -0.009 0.000 1.028 122 V HN 3.026 nan 8.190 nan 0.000 0.430 123 G N 3.534 112.340 108.800 0.010 0.000 2.549 123 G HA2 -0.027 3.934 3.960 0.000 0.000 0.404 123 G HA3 -0.027 3.934 3.960 0.000 0.000 0.404 123 G C -2.235 172.687 174.900 0.036 0.000 1.292 123 G CA -0.041 45.070 45.100 0.019 0.000 0.935 123 G HN 0.706 nan 8.290 nan 0.000 0.512 124 P HA 0.007 nan 4.420 nan 0.000 0.215 124 P C 2.174 179.539 177.300 0.108 0.000 1.153 124 P CA 1.753 64.895 63.100 0.069 0.000 0.853 124 P CB 0.014 31.752 31.700 0.063 0.000 0.788 125 V N 0.240 120.213 119.914 0.100 0.000 2.295 125 V HA -0.261 3.860 4.120 0.000 0.000 0.246 125 V C 2.470 178.619 176.094 0.092 0.000 1.049 125 V CA 2.259 64.635 62.300 0.127 0.000 1.024 125 V CB -1.751 30.079 31.823 0.011 0.000 0.648 125 V HN 0.100 nan 8.190 nan 0.000 0.447 126 A N -0.499 122.343 122.820 0.037 0.000 1.908 126 A HA -0.220 4.100 4.320 0.000 0.000 0.218 126 A C 2.221 179.854 177.584 0.081 0.000 1.181 126 A CA 1.757 53.810 52.037 0.027 0.000 0.627 126 A CB -0.457 18.545 19.000 0.003 0.000 0.818 126 A HN 0.527 nan 8.150 nan 0.000 0.445 127 E N -0.501 119.752 120.200 0.088 0.000 2.058 127 E HA -0.224 4.126 4.350 0.000 0.000 0.194 127 E C 2.205 178.893 176.600 0.146 0.000 0.997 127 E CA 1.566 58.025 56.400 0.098 0.000 0.801 127 E CB -0.341 29.405 29.700 0.077 0.000 0.746 127 E HN 0.525 nan 8.360 nan 0.000 0.450 128 R N 1.092 121.709 120.500 0.194 0.000 2.096 128 R HA -0.068 4.272 4.340 0.000 0.000 0.235 128 R C 2.061 178.573 176.300 0.354 0.000 1.127 128 R CA 1.671 57.914 56.100 0.239 0.000 0.968 128 R CB -0.681 29.775 30.300 0.260 0.000 0.861 128 R HN 0.142 nan 8.270 nan 0.000 0.440 129 A N 0.378 123.451 122.820 0.422 0.000 1.969 129 A HA -0.117 4.204 4.320 0.000 0.000 0.218 129 A C 1.965 179.745 177.584 0.327 0.000 1.169 129 A CA 1.500 53.792 52.037 0.426 0.000 0.635 129 A CB -0.359 18.766 19.000 0.208 0.000 0.810 129 A HN 0.370 nan 8.150 nan 0.000 0.445 130 K N -0.444 120.085 120.400 0.214 0.000 2.026 130 K HA -0.130 4.190 4.320 0.000 0.000 0.208 130 K C 2.302 179.044 176.600 0.238 0.000 1.048 130 K CA 1.574 57.975 56.287 0.190 0.000 0.929 130 K CB -0.202 32.371 32.500 0.121 0.000 0.713 130 K HN 0.402 nan 8.250 nan 0.000 0.439 131 R N 0.508 121.129 120.500 0.201 0.000 2.096 131 R HA -0.137 4.203 4.340 0.000 0.000 0.235 131 R C 2.366 178.799 176.300 0.222 0.000 1.127 131 R CA 1.023 57.228 56.100 0.175 0.000 0.968 131 R CB -0.403 29.973 30.300 0.126 0.000 0.861 131 R HN 0.126 nan 8.270 nan 0.000 0.440 132 L N 0.072 121.473 121.223 0.295 0.000 2.056 132 L HA -0.109 4.231 4.340 0.000 0.000 0.207 132 L C 1.991 179.178 176.870 0.529 0.000 1.078 132 L CA 1.545 56.601 54.840 0.361 0.000 0.749 132 L CB -0.489 41.806 42.059 0.393 0.000 0.901 132 L HN -0.003 nan 8.230 nan 0.000 0.433 133 F N 0.558 120.735 119.950 0.379 0.000 2.171 133 F HA -0.169 4.358 4.527 0.000 0.000 0.300 133 F C 2.355 178.311 175.800 0.261 0.000 1.090 133 F CA 1.792 59.947 58.000 0.258 0.000 1.293 133 F CB -0.154 38.821 39.000 -0.041 0.000 1.013 133 F HN 0.227 nan 8.300 nan 0.000 0.486 134 E N -0.044 120.293 120.200 0.228 0.000 2.051 134 E HA -0.231 4.119 4.350 0.000 0.000 0.192 134 E C 2.071 178.699 176.600 0.046 0.000 0.991 134 E CA 1.661 58.115 56.400 0.091 0.000 0.799 134 E CB -0.186 29.582 29.700 0.112 0.000 0.748 134 E HN 0.548 nan 8.360 nan 0.000 0.449 135 E N 0.250 120.517 120.200 0.112 0.000 2.085 135 E HA -0.213 4.137 4.350 0.000 0.000 0.194 135 E C 1.894 178.540 176.600 0.077 0.000 0.994 135 E CA 1.014 57.465 56.400 0.086 0.000 0.801 135 E CB -0.267 29.504 29.700 0.119 0.000 0.743 135 E HN 0.211 nan 8.360 nan 0.000 0.453 136 F N 1.606 121.549 119.950 -0.011 0.000 2.161 136 F HA -0.149 4.378 4.527 0.000 0.000 0.300 136 F C 1.802 177.501 175.800 -0.169 0.000 1.089 136 F CA 1.204 59.182 58.000 -0.037 0.000 1.282 136 F CB -0.071 38.986 39.000 0.094 0.000 1.010 136 F HN -0.086 nan 8.300 nan 0.000 0.485 137 L N 0.550 121.528 121.223 -0.408 0.000 2.353 137 L HA -0.138 4.203 4.340 0.000 0.000 0.220 137 L C 1.252 177.918 176.870 -0.340 0.000 1.133 137 L CA 0.775 55.326 54.840 -0.483 0.000 0.798 137 L CB -0.765 41.082 42.059 -0.354 0.000 0.922 137 L HN 0.147 nan 8.230 nan 0.000 0.445 138 K N 0.000 120.259 120.400 -0.235 0.000 2.780 138 K HA 0.000 4.320 4.320 0.000 0.000 0.191 138 K CA 0.000 56.188 56.287 -0.165 0.000 0.838 138 K CB 0.000 32.443 32.500 -0.095 0.000 1.064 138 K HN 0.000 nan 8.250 nan 0.000 0.543