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_R 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 0.000 175.800 175.800 -0.001 0.000 0.967 12 F CA 0.000 58.000 58.000 0.000 0.000 1.383 12 F CB 0.000 39.006 39.000 0.009 0.000 1.145 13 V N 1.105 121.076 119.914 0.094 0.000 2.282 13 V HA -0.319 3.805 4.120 0.007 0.000 0.249 13 V C 2.724 178.868 176.094 0.082 0.000 1.057 13 V CA 2.817 65.162 62.300 0.074 0.000 1.032 13 V CB -0.923 30.898 31.823 -0.004 0.000 0.645 13 V HN 0.639 nan 8.190 nan 0.000 0.447 14 A N -0.287 122.571 122.820 0.064 0.000 1.902 14 A HA -0.239 4.085 4.320 0.007 0.000 0.217 14 A C 2.112 179.731 177.584 0.058 0.000 1.181 14 A CA 2.003 54.067 52.037 0.045 0.000 0.623 14 A CB -0.497 18.516 19.000 0.022 0.000 0.818 14 A HN 0.578 nan 8.150 nan 0.000 0.443 15 E N 0.155 120.410 120.200 0.091 0.000 2.077 15 E HA -0.097 4.257 4.350 0.007 0.000 0.193 15 E C 1.913 178.546 176.600 0.055 0.000 0.989 15 E CA 1.027 57.468 56.400 0.068 0.000 0.800 15 E CB -0.325 29.415 29.700 0.065 0.000 0.746 15 E HN 0.612 nan 8.360 nan 0.000 0.452 16 L N 0.558 121.836 121.223 0.092 0.000 2.093 16 L HA -0.165 4.179 4.340 0.007 0.000 0.208 16 L C 1.855 178.758 176.870 0.055 0.000 1.085 16 L CA 1.027 55.911 54.840 0.074 0.000 0.755 16 L CB -0.381 41.756 42.059 0.130 0.000 0.904 16 L HN 0.171 nan 8.230 nan 0.000 0.435 17 N N 0.149 118.881 118.700 0.054 0.000 2.223 17 N HA -0.221 4.523 4.740 0.007 0.000 0.185 17 N C 1.613 177.141 175.510 0.030 0.000 1.016 17 N CA 0.976 54.047 53.050 0.035 0.000 0.863 17 N CB -0.179 38.325 38.487 0.028 0.000 0.983 17 N HN 0.273 nan 8.380 nan 0.000 0.429 18 N N 0.281 119.000 118.700 0.032 0.000 2.550 18 N HA -0.056 4.688 4.740 0.007 0.000 0.186 18 N C 0.547 176.076 175.510 0.032 0.000 1.110 18 N CA 0.467 53.537 53.050 0.033 0.000 0.912 18 N CB 0.166 38.674 38.487 0.035 0.000 0.968 18 N HN 0.302 nan 8.380 nan 0.000 0.448 19 L N 0.760 121.999 121.223 0.027 0.000 2.693 19 L HA 0.280 4.624 4.340 0.007 0.000 0.235 19 L C 0.431 177.317 176.870 0.026 0.000 1.127 19 L CA -0.201 54.653 54.840 0.023 0.000 0.914 19 L CB 0.222 42.289 42.059 0.015 0.000 1.193 19 L HN 0.065 nan 8.230 nan 0.000 0.502 20 L N 0.618 121.856 121.223 0.025 0.000 2.514 20 L HA 0.040 4.384 4.340 0.007 0.000 0.280 20 L C 1.491 178.378 176.870 0.028 0.000 1.223 20 L CA 1.132 55.984 54.840 0.021 0.000 0.864 20 L CB 0.285 42.347 42.059 0.005 0.000 1.118 20 L HN 0.410 nan 8.230 nan 0.000 0.494 21 G N 1.621 110.444 108.800 0.039 0.000 2.184 21 G HA2 -0.223 3.741 3.960 0.007 0.000 0.264 21 G HA3 -0.223 3.741 3.960 0.007 0.000 0.264 21 G C 0.312 175.236 174.900 0.040 0.000 0.975 21 G CA -0.207 44.921 45.100 0.047 0.000 0.642 21 G HN 0.466 nan 8.290 nan 0.000 0.536 22 R N 0.531 121.052 120.500 0.035 0.000 2.758 22 R HA 0.599 4.943 4.340 0.007 0.000 0.265 22 R C 0.113 176.430 176.300 0.029 0.000 1.016 22 R CA -0.940 55.177 56.100 0.028 0.000 1.040 22 R CB 0.774 31.086 30.300 0.021 0.000 1.152 22 R HN 0.500 nan 8.270 nan 0.000 0.503 23 E N 1.275 121.489 120.200 0.023 0.000 2.313 23 E HA 0.344 4.698 4.350 0.007 0.000 0.276 23 E C -0.613 176.000 176.600 0.021 0.000 1.031 23 E CA -0.550 55.864 56.400 0.024 0.000 0.857 23 E CB 0.882 30.594 29.700 0.019 0.000 1.040 23 E HN 0.387 nan 8.360 nan 0.000 0.408 24 V N 0.669 120.599 119.914 0.027 0.000 3.181 24 V HA 0.523 4.647 4.120 0.007 0.000 0.308 24 V C -1.151 174.962 176.094 0.032 0.000 1.214 24 V CA -1.067 61.247 62.300 0.023 0.000 1.053 24 V CB 1.702 33.538 31.823 0.022 0.000 1.069 24 V HN 0.816 nan 8.190 nan 0.000 0.441 25 Q N 0.393 120.210 119.800 0.028 0.000 2.377 25 Q HA 0.808 5.152 4.340 0.007 0.000 0.271 25 Q C -2.055 173.956 176.000 0.018 0.000 1.077 25 Q CA -0.755 55.066 55.803 0.030 0.000 0.820 25 Q CB 2.527 31.277 28.738 0.021 0.000 1.347 25 Q HN 0.828 nan 8.270 nan 0.000 0.444 26 V N 3.494 123.423 119.914 0.025 0.000 2.447 26 V HA 0.318 4.442 4.120 0.007 0.000 0.292 26 V C -0.592 175.479 176.094 -0.038 0.000 1.021 26 V CA -0.794 61.504 62.300 -0.002 0.000 0.850 26 V CB 1.713 33.571 31.823 0.058 0.000 1.005 26 V HN 0.609 nan 8.190 nan 0.000 0.426 27 V N 6.518 126.300 119.914 -0.219 0.000 2.406 27 V HA 0.432 4.556 4.120 0.007 0.000 0.272 27 V C 0.149 176.185 176.094 -0.096 0.000 1.043 27 V CA -0.264 61.900 62.300 -0.227 0.000 0.915 27 V CB 1.244 32.727 31.823 -0.567 0.000 0.988 27 V HN 0.617 nan 8.190 nan 0.000 0.466 28 L N 3.762 124.995 121.223 0.018 0.000 2.352 28 L HA 0.422 4.766 4.340 0.007 0.000 0.269 28 L C 1.430 178.354 176.870 0.091 0.000 1.034 28 L CA -0.433 54.457 54.840 0.085 0.000 0.806 28 L CB 1.757 43.889 42.059 0.122 0.000 1.244 28 L HN 0.742 nan 8.230 nan 0.000 0.447 29 S N -0.765 115.021 115.700 0.143 0.000 2.607 29 S HA -0.100 4.374 4.470 0.007 0.000 0.224 29 S C 1.032 175.710 174.600 0.129 0.000 0.969 29 S CA 0.525 58.804 58.200 0.131 0.000 0.927 29 S CB -0.539 62.739 63.200 0.130 0.000 0.772 29 S HN 0.837 nan 8.310 nan 0.000 0.533 30 N N 0.989 119.761 118.700 0.120 0.000 2.336 30 N HA 0.220 4.964 4.740 0.007 0.000 0.189 30 N C 1.249 176.790 175.510 0.053 0.000 1.113 30 N CA 0.693 53.788 53.050 0.076 0.000 0.858 30 N CB -0.252 38.253 38.487 0.031 0.000 0.970 30 N HN 0.556 nan 8.380 nan 0.000 0.471 31 G N -0.249 108.584 108.800 0.054 0.000 2.232 31 G HA2 -0.261 3.703 3.960 0.007 0.000 0.226 31 G HA3 -0.261 3.703 3.960 0.007 0.000 0.226 31 G C -0.241 174.670 174.900 0.019 0.000 0.996 31 G CA -0.022 45.098 45.100 0.034 0.000 0.626 31 G HN 0.456 nan 8.290 nan 0.000 0.509 32 E N -0.122 120.099 120.200 0.035 0.000 2.392 32 E HA 0.479 4.833 4.350 0.007 0.000 0.259 32 E C -0.354 176.241 176.600 -0.009 0.000 1.108 32 E CA 0.077 56.482 56.400 0.008 0.000 0.916 32 E CB 1.842 31.609 29.700 0.110 0.000 0.989 32 E HN 0.184 nan 8.360 nan 0.000 0.432 33 V N 2.915 122.749 119.914 -0.133 0.000 2.569 33 V HA 0.237 4.361 4.120 0.007 0.000 0.301 33 V C -1.381 174.558 176.094 -0.257 0.000 1.044 33 V CA -0.776 61.463 62.300 -0.103 0.000 0.874 33 V CB 0.786 32.559 31.823 -0.083 0.000 1.002 33 V HN 0.546 nan 8.190 nan 0.000 0.424 34 Y N 3.180 123.473 120.300 -0.010 0.000 2.352 34 Y HA 0.609 5.161 4.550 0.004 0.000 0.339 34 Y C 0.205 176.107 175.900 0.004 0.000 0.992 34 Y CA -0.493 57.612 58.100 0.008 0.000 1.100 34 Y CB 1.999 40.458 38.460 -0.001 0.000 1.192 34 Y HN 0.496 nan 8.280 nan 0.000 0.458 35 K N 2.322 122.788 120.400 0.110 0.000 2.324 35 K HA 0.833 5.157 4.320 0.007 0.000 0.253 35 K C -0.625 176.029 176.600 0.091 0.000 0.932 35 K CA -0.467 55.864 56.287 0.074 0.000 0.799 35 K CB 1.590 34.107 32.500 0.028 0.000 1.154 35 K HN 0.907 nan 8.250 nan 0.000 0.425 36 G N 0.978 109.820 108.800 0.071 0.000 2.340 36 G HA2 0.200 4.164 3.960 0.007 0.000 0.299 36 G HA3 0.200 4.164 3.960 0.007 0.000 0.299 36 G C -1.643 173.285 174.900 0.045 0.000 1.291 36 G CA -0.780 44.356 45.100 0.060 0.000 0.841 36 G HN 0.373 nan 8.290 nan 0.000 0.500 37 V N 1.337 121.275 119.914 0.040 0.000 2.508 37 V HA 0.265 4.389 4.120 0.007 0.000 0.281 37 V C 0.969 177.102 176.094 0.064 0.000 1.041 37 V CA -0.410 61.919 62.300 0.047 0.000 1.016 37 V CB 1.248 33.101 31.823 0.049 0.000 0.984 37 V HN 0.589 nan 8.190 nan 0.000 0.478 38 L N 4.907 126.166 121.223 0.060 0.000 2.565 38 L HA 0.103 4.447 4.340 0.007 0.000 0.275 38 L C 1.224 178.148 176.870 0.089 0.000 1.137 38 L CA 0.031 54.910 54.840 0.064 0.000 0.915 38 L CB 0.181 42.267 42.059 0.045 0.000 1.232 38 L HN 0.849 nan 8.230 nan 0.000 0.473 39 H N 4.017 123.083 119.070 -0.006 0.000 2.451 39 H HA 0.386 4.946 4.556 0.006 0.000 0.294 39 H C -0.019 175.318 175.328 0.015 0.000 1.028 39 H CA 0.862 56.907 56.048 -0.004 0.000 1.349 39 H CB 0.595 30.337 29.762 -0.034 0.000 1.444 39 H HN 0.621 nan 8.280 nan 0.000 0.538 40 A N -0.018 122.784 122.820 -0.029 0.000 2.589 40 A HA 0.585 4.909 4.320 0.007 0.000 0.296 40 A C -1.780 175.822 177.584 0.029 0.000 1.062 40 A CA -0.166 51.842 52.037 -0.048 0.000 0.686 40 A CB 1.368 20.345 19.000 -0.038 0.000 1.282 40 A HN 0.203 nan 8.150 nan 0.000 0.404 41 V N 2.300 122.231 119.914 0.028 0.000 2.808 41 V HA 0.704 4.828 4.120 0.007 0.000 0.308 41 V C -1.718 174.399 176.094 0.039 0.000 1.099 41 V CA -0.282 62.050 62.300 0.052 0.000 0.920 41 V CB 1.984 33.846 31.823 0.063 0.000 1.014 41 V HN 1.273 nan 8.190 nan 0.000 0.425 42 D N 3.867 124.291 120.400 0.040 0.000 2.621 42 D HA 0.394 5.038 4.640 0.007 0.000 0.255 42 D C 0.540 176.830 176.300 -0.016 0.000 1.122 42 D CA -0.652 53.358 54.000 0.016 0.000 1.096 42 D CB 0.688 41.503 40.800 0.025 0.000 1.282 42 D HN 0.275 nan 8.370 nan 0.000 0.619 43 N N -0.597 118.080 118.700 -0.038 0.000 2.364 43 N HA -0.130 4.614 4.740 0.007 0.000 0.183 43 N C 1.046 176.472 175.510 -0.140 0.000 1.022 43 N CA 0.909 53.914 53.050 -0.075 0.000 0.883 43 N CB -0.153 38.292 38.487 -0.070 0.000 0.965 43 N HN 0.517 nan 8.380 nan 0.000 0.438 44 Q N -0.116 119.586 119.800 -0.163 0.000 2.360 44 Q HA 0.166 4.510 4.340 0.007 0.000 0.202 44 Q C -0.270 175.532 176.000 -0.330 0.000 0.915 44 Q CA -0.211 55.380 55.803 -0.353 0.000 0.943 44 Q CB 0.505 29.004 28.738 -0.399 0.000 1.064 44 Q HN 0.014 nan 8.270 nan 0.000 0.511 45 L N 0.673 121.831 121.223 -0.108 0.000 3.938 45 L HA -0.200 4.144 4.340 0.007 0.000 0.405 45 L C -0.808 176.147 176.870 0.142 0.000 1.202 45 L CA 0.573 55.422 54.840 0.015 0.000 0.920 45 L CB -2.354 39.692 42.059 -0.022 0.000 2.054 45 L HN 0.327 nan 8.230 nan 0.000 0.815 46 N N 0.626 119.417 118.700 0.152 0.000 2.525 46 N HA 0.507 5.251 4.740 0.007 0.000 0.271 46 N C 0.315 175.913 175.510 0.146 0.000 1.194 46 N CA -0.129 53.046 53.050 0.208 0.000 0.964 46 N CB 1.264 39.870 38.487 0.199 0.000 1.126 46 N HN 0.134 nan 8.380 nan 0.000 0.452 47 I N 1.407 122.058 120.570 0.135 0.000 2.608 47 I HA 0.348 4.522 4.170 0.007 0.000 0.295 47 I C -0.330 175.829 176.117 0.071 0.000 1.049 47 I CA -0.779 60.579 61.300 0.098 0.000 1.063 47 I CB 1.845 39.895 38.000 0.083 0.000 1.248 47 I HN 0.020 nan 8.210 nan 0.000 0.424 48 V N 6.298 126.245 119.914 0.055 0.000 2.444 48 V HA 0.473 4.597 4.120 0.007 0.000 0.294 48 V C -0.063 176.018 176.094 -0.021 0.000 1.022 48 V CA -0.557 61.730 62.300 -0.022 0.000 0.850 48 V CB 2.221 34.097 31.823 0.088 0.000 0.992 48 V HN 0.430 nan 8.190 nan 0.000 0.426 49 L N 4.191 125.339 121.223 -0.125 0.000 2.317 49 L HA 0.845 5.189 4.340 0.007 0.000 0.281 49 L C 0.333 177.129 176.870 -0.124 0.000 1.024 49 L CA -0.482 54.319 54.840 -0.064 0.000 0.810 49 L CB 1.854 43.887 42.059 -0.044 0.000 1.240 49 L HN 0.730 nan 8.230 nan 0.000 0.427 50 A N 2.212 124.993 122.820 -0.065 0.000 2.324 50 A HA 0.464 4.788 4.320 0.007 0.000 0.330 50 A C 0.141 177.702 177.584 -0.038 0.000 1.165 50 A CA -0.544 51.421 52.037 -0.119 0.000 0.813 50 A CB 0.279 19.190 19.000 -0.149 0.000 1.197 50 A HN 0.947 nan 8.150 nan 0.000 0.484 51 N N -0.703 117.976 118.700 -0.034 0.000 2.688 51 N HA -0.141 4.603 4.740 0.007 0.000 0.258 51 N C -0.016 175.519 175.510 0.042 0.000 1.016 51 N CA 0.357 53.409 53.050 0.004 0.000 0.747 51 N CB -0.806 37.678 38.487 -0.005 0.000 0.895 51 N HN 1.059 nan 8.380 nan 0.000 0.543 52 A N 0.585 123.462 122.820 0.095 0.000 2.281 52 A HA 0.866 5.190 4.320 0.007 0.000 0.329 52 A C 0.369 178.103 177.584 0.250 0.000 1.122 52 A CA 0.039 52.182 52.037 0.175 0.000 0.850 52 A CB 1.334 20.460 19.000 0.210 0.000 1.207 52 A HN 0.521 nan 8.150 nan 0.000 0.495 53 S N 0.057 115.902 115.700 0.242 0.000 2.550 53 S HA 0.627 5.101 4.470 0.007 0.000 0.270 53 S C -0.785 173.798 174.600 -0.029 0.000 1.145 53 S CA -0.864 57.425 58.200 0.148 0.000 0.852 53 S CB 1.229 64.442 63.200 0.020 0.000 1.119 53 S HN 1.047 nan 8.310 nan 0.000 0.465 54 N N 1.044 119.639 118.700 -0.176 0.000 2.643 54 N HA 0.494 5.238 4.740 0.007 0.000 0.305 54 N C 0.544 175.920 175.510 -0.223 0.000 1.283 54 N CA -0.969 51.792 53.050 -0.483 0.000 0.946 54 N CB 0.102 38.212 38.487 -0.629 0.000 1.149 54 N HN 0.401 nan 8.380 nan 0.000 0.600 55 K N -0.592 119.684 120.400 -0.207 0.000 2.147 55 K HA 0.032 4.356 4.320 0.007 0.000 0.205 55 K C 1.291 177.845 176.600 -0.076 0.000 1.049 55 K CA 1.235 57.455 56.287 -0.113 0.000 0.936 55 K CB -0.881 31.564 32.500 -0.091 0.000 0.722 55 K HN 0.708 nan 8.250 nan 0.000 0.446 56 A N 0.068 122.846 122.820 -0.070 0.000 2.252 56 A HA 0.254 4.578 4.320 0.007 0.000 0.207 56 A C 1.398 178.956 177.584 -0.043 0.000 1.194 56 A CA 1.038 53.050 52.037 -0.041 0.000 0.809 56 A CB -0.522 18.467 19.000 -0.019 0.000 0.814 56 A HN 0.381 nan 8.150 nan 0.000 0.482 57 G N -0.660 108.106 108.800 -0.057 0.000 2.212 57 G HA2 -0.287 3.677 3.960 0.007 0.000 0.266 57 G HA3 -0.287 3.677 3.960 0.007 0.000 0.266 57 G C 0.019 174.865 174.900 -0.089 0.000 0.978 57 G CA 0.432 45.495 45.100 -0.062 0.000 0.632 57 G HN 0.659 nan 8.290 nan 0.000 0.537 58 E N 0.693 120.841 120.200 -0.086 0.000 2.413 58 E HA 0.423 4.777 4.350 0.007 0.000 0.263 58 E C 0.318 176.706 176.600 -0.354 0.000 1.015 58 E CA 0.422 56.691 56.400 -0.218 0.000 0.916 58 E CB 0.515 30.143 29.700 -0.120 0.000 0.947 58 E HN 0.358 nan 8.360 nan 0.000 0.440 59 K N 2.225 122.263 120.400 -0.603 0.000 2.316 59 K HA 0.509 4.833 4.320 0.007 0.000 0.251 59 K C -1.140 174.972 176.600 -0.812 0.000 0.934 59 K CA -0.611 55.391 56.287 -0.476 0.000 0.802 59 K CB 1.204 33.569 32.500 -0.225 0.000 1.171 59 K HN 0.284 nan 8.250 nan 0.000 0.426 60 F N 0.542 120.510 119.950 0.031 0.000 2.578 60 F HA 0.267 4.799 4.527 0.009 0.000 0.311 60 F C 1.291 177.068 175.800 -0.037 0.000 1.094 60 F CA -0.969 57.032 58.000 0.002 0.000 0.923 60 F CB 1.405 40.406 39.000 0.002 0.000 1.230 60 F HN 0.547 nan 8.300 nan 0.000 0.450 61 N N 0.817 119.588 118.700 0.118 0.000 2.188 61 N HA -0.041 4.703 4.740 0.007 0.000 0.184 61 N C -0.082 175.390 175.510 -0.064 0.000 1.018 61 N CA 1.031 54.089 53.050 0.014 0.000 0.858 61 N CB 0.292 38.784 38.487 0.009 0.000 0.989 61 N HN 0.383 nan 8.380 nan 0.000 0.426 62 R N 0.457 120.911 120.500 -0.076 0.000 2.604 62 R HA 0.405 4.749 4.340 0.007 0.000 0.281 62 R C -1.416 174.631 176.300 -0.422 0.000 1.020 62 R CA -0.616 55.278 56.100 -0.343 0.000 0.899 62 R CB 2.117 32.130 30.300 -0.477 0.000 1.205 62 R HN -0.192 nan 8.270 nan 0.000 0.450 63 V N 4.229 123.804 119.914 -0.566 0.000 2.483 63 V HA 0.495 4.619 4.120 0.007 0.000 0.297 63 V C -0.903 174.823 176.094 -0.613 0.000 1.027 63 V CA -0.704 61.271 62.300 -0.541 0.000 0.855 63 V CB 1.535 33.039 31.823 -0.531 0.000 0.995 63 V HN 0.512 nan 8.190 nan 0.000 0.424 64 F N 5.623 125.475 119.950 -0.163 0.000 2.332 64 F HA 0.614 5.144 4.527 0.005 0.000 0.368 64 F C 0.365 176.093 175.800 -0.119 0.000 1.110 64 F CA -0.309 57.635 58.000 -0.092 0.000 1.087 64 F CB 0.765 39.727 39.000 -0.062 0.000 1.235 64 F HN 0.254 nan 8.300 nan 0.000 0.470 68 R N 0.071 120.202 120.500 -0.614 0.000 2.316 68 R HA 0.101 4.445 4.340 0.007 0.000 0.202 68 R C 0.116 176.147 176.300 -0.449 0.000 1.029 68 R CA 1.507 57.326 56.100 -0.467 0.000 1.018 68 R CB -0.587 29.329 30.300 -0.640 0.000 0.888 68 R HN 0.500 nan 8.270 nan 0.000 0.471 69 Y N 0.851 121.104 120.300 -0.078 0.000 2.467 69 Y HA 0.379 4.930 4.550 0.001 0.000 0.250 69 Y C 0.505 176.412 175.900 0.011 0.000 1.155 69 Y CA -0.658 57.424 58.100 -0.030 0.000 1.249 69 Y CB 0.718 39.152 38.460 -0.043 0.000 1.146 69 Y HN -0.076 nan 8.280 nan 0.000 0.524 70 I N 0.423 121.070 120.570 0.129 0.000 2.352 70 I HA 0.051 4.225 4.170 0.007 0.000 0.290 70 I C 0.642 176.830 176.117 0.118 0.000 1.036 70 I CA -0.122 61.253 61.300 0.125 0.000 1.336 70 I CB 1.263 39.356 38.000 0.155 0.000 1.407 70 I HN -0.023 nan 8.210 nan 0.000 0.497 71 V N 5.656 125.623 119.914 0.090 0.000 2.341 71 V HA -0.005 4.119 4.120 0.007 0.000 0.240 71 V C 0.533 176.765 176.094 0.230 0.000 1.035 71 V CA 1.026 63.410 62.300 0.140 0.000 1.033 71 V CB -0.408 31.498 31.823 0.138 0.000 0.678 71 V HN 0.842 nan 8.190 nan 0.000 0.464 72 H N -1.786 117.340 119.070 0.094 0.000 3.017 72 H HA 0.605 5.164 4.556 0.005 0.000 0.346 72 H C -1.641 173.713 175.328 0.043 0.000 1.286 72 H CA -1.165 54.925 56.048 0.071 0.000 1.120 72 H CB 1.946 31.729 29.762 0.034 0.000 1.860 72 H HN 0.173 nan 8.280 nan 0.000 0.542 73 I N 2.137 122.772 120.570 0.109 0.000 2.466 73 I HA 0.216 4.390 4.170 0.007 0.000 0.289 73 I C -1.052 175.083 176.117 0.030 0.000 1.026 73 I CA -0.629 60.686 61.300 0.025 0.000 1.078 73 I CB 1.932 39.926 38.000 -0.010 0.000 1.249 73 I HN 0.447 nan 8.210 nan 0.000 0.429 74 D N 4.416 124.849 120.400 0.056 0.000 2.350 74 D HA 0.436 5.080 4.640 0.007 0.000 0.245 74 D C -0.854 175.450 176.300 0.007 0.000 1.036 74 D CA -0.415 53.610 54.000 0.042 0.000 0.848 74 D CB 2.513 43.372 40.800 0.098 0.000 1.307 74 D HN 0.319 nan 8.370 nan 0.000 0.469 75 S N -0.534 115.157 115.700 -0.014 0.000 2.538 75 S HA 0.439 4.913 4.470 0.007 0.000 0.288 75 S C 0.358 174.948 174.600 -0.017 0.000 1.108 75 S CA -0.600 57.590 58.200 -0.016 0.000 0.971 75 S CB 1.142 64.325 63.200 -0.028 0.000 1.041 75 S HN 0.443 nan 8.310 nan 0.000 0.483 76 T N 0.584 115.131 114.554 -0.012 0.000 3.092 76 T HA 0.386 4.740 4.350 0.007 0.000 0.258 76 T C 0.163 174.852 174.700 -0.018 0.000 1.031 76 T CA -0.288 61.803 62.100 -0.015 0.000 0.925 76 T CB -0.156 68.707 68.868 -0.009 0.000 1.036 76 T HN 0.614 nan 8.240 nan 0.000 0.544 77 E N 0.616 120.805 120.200 -0.019 0.000 2.239 77 E HA 0.469 4.823 4.350 0.007 0.000 0.261 77 E C 0.616 177.197 176.600 -0.032 0.000 1.016 77 E CA -1.100 55.288 56.400 -0.020 0.000 0.882 77 E CB 1.366 31.059 29.700 -0.011 0.000 1.190 77 E HN -0.081 nan 8.360 nan 0.000 0.415 78 R N 0.609 121.087 120.500 -0.037 0.000 2.128 78 R HA 0.091 4.435 4.340 0.007 0.000 0.211 78 R C -0.189 176.077 176.300 -0.058 0.000 1.067 78 R CA 0.094 56.159 56.100 -0.058 0.000 1.010 78 R CB 0.108 30.368 30.300 -0.066 0.000 0.922 78 R HN 0.443 nan 8.270 nan 0.000 0.457 79 R N 1.725 122.207 120.500 -0.031 0.000 2.145 79 R HA -0.186 4.158 4.340 0.007 0.000 0.271 79 R C 0.233 176.526 176.300 -0.010 0.000 1.222 79 R CA 0.589 56.684 56.100 -0.010 0.000 1.217 79 R CB -1.488 28.814 30.300 0.002 0.000 3.284 79 R HN 0.436 nan 8.270 nan 0.000 0.427 80 I N 0.141 120.725 120.570 0.022 0.000 2.428 80 I HA 0.313 4.487 4.170 0.007 0.000 0.289 80 I C 0.312 176.539 176.117 0.183 0.000 1.019 80 I CA -0.297 61.050 61.300 0.077 0.000 1.351 80 I CB 1.245 39.323 38.000 0.130 0.000 1.412 80 I HN 0.332 nan 8.210 nan 0.000 0.513 84 E N 0.464 120.714 120.200 0.082 0.000 2.204 84 E HA -0.116 4.238 4.350 0.007 0.000 0.194 84 E C 1.099 177.795 176.600 0.160 0.000 0.989 84 E CA 1.184 57.686 56.400 0.170 0.000 0.824 84 E CB 0.061 29.941 29.700 0.300 0.000 0.756 84 E HN 0.125 nan 8.360 nan 0.000 0.477 85 F N 0.879 120.760 119.950 -0.115 0.000 2.206 85 F HA -0.020 4.511 4.527 0.006 0.000 0.298 85 F C 2.026 177.750 175.800 -0.127 0.000 1.090 85 F CA 1.142 58.874 58.000 -0.446 0.000 1.323 85 F CB -0.252 38.243 39.000 -0.841 0.000 1.028 85 F HN -0.055 nan 8.300 nan 0.000 0.492 86 A N 0.613 123.403 122.820 -0.050 0.000 1.883 86 A HA -0.222 4.102 4.320 0.007 0.000 0.217 86 A C 2.277 179.794 177.584 -0.112 0.000 1.186 86 A CA 1.970 53.979 52.037 -0.046 0.000 0.624 86 A CB -0.716 18.352 19.000 0.113 0.000 0.822 86 A HN 0.444 nan 8.150 nan 0.000 0.444 87 K N -0.680 119.676 120.400 -0.075 0.000 2.097 87 K HA -0.156 4.168 4.320 0.007 0.000 0.206 87 K C 2.357 178.903 176.600 -0.090 0.000 1.049 87 K CA 1.564 57.818 56.287 -0.054 0.000 0.933 87 K CB -0.176 32.313 32.500 -0.018 0.000 0.717 87 K HN 0.611 nan 8.250 nan 0.000 0.442 88 Q N 0.008 119.720 119.800 -0.147 0.000 2.079 88 Q HA -0.085 4.259 4.340 0.007 0.000 0.200 88 Q C 2.229 178.088 176.000 -0.236 0.000 0.974 88 Q CA 1.232 56.940 55.803 -0.159 0.000 0.840 88 Q CB -0.114 28.550 28.738 -0.124 0.000 0.898 88 Q HN 0.322 nan 8.270 nan 0.000 0.430 89 A N 1.301 123.869 122.820 -0.420 0.000 1.940 89 A HA -0.255 4.069 4.320 0.007 0.000 0.219 89 A C 1.913 179.488 177.584 -0.015 0.000 1.176 89 A CA 1.819 53.704 52.037 -0.254 0.000 0.631 89 A CB -0.494 18.283 19.000 -0.370 0.000 0.814 89 A HN 0.333 nan 8.150 nan 0.000 0.446 90 E N 0.255 120.427 120.200 -0.047 0.000 2.265 90 E HA -0.155 4.199 4.350 0.007 0.000 0.196 90 E C 1.706 178.291 176.600 -0.025 0.000 0.996 90 E CA 1.666 58.069 56.400 0.004 0.000 0.832 90 E CB -0.248 29.450 29.700 -0.004 0.000 0.756 90 E HN 0.634 nan 8.360 nan 0.000 0.491 91 K N -0.492 119.867 120.400 -0.068 0.000 2.296 91 K HA 0.039 4.363 4.320 0.007 0.000 0.200 91 K C 1.400 177.915 176.600 -0.141 0.000 1.048 91 K CA 0.673 56.911 56.287 -0.082 0.000 0.966 91 K CB 0.212 32.668 32.500 -0.074 0.000 0.754 91 K HN 0.172 nan 8.250 nan 0.000 0.466 92 I N -0.440 119.991 120.570 -0.232 0.000 2.731 92 I HA -0.008 4.166 4.170 0.007 0.000 0.260 92 I C 0.385 176.083 176.117 -0.699 0.000 1.138 92 I CA 0.947 61.946 61.300 -0.502 0.000 1.461 92 I CB -0.168 37.411 38.000 -0.702 0.000 1.128 92 I HN -0.051 nan 8.210 nan 0.000 0.438 93 F N 3.309 123.234 119.950 -0.042 0.000 2.542 93 F HA 0.363 4.893 4.527 0.007 0.000 0.323 93 F C -2.094 173.690 175.800 -0.027 0.000 1.411 93 F CA -2.349 55.635 58.000 -0.028 0.000 1.124 93 F CB -0.262 38.724 39.000 -0.024 0.000 1.331 93 F HN -0.115 nan 8.300 nan 0.000 0.560 94 P HA 0.104 nan 4.420 nan 0.000 0.261 94 P C 0.669 178.006 177.300 0.061 0.000 1.173 94 P CA 1.124 64.249 63.100 0.043 0.000 0.760 94 P CB 0.791 32.496 31.700 0.008 0.000 0.783 98 K N 2.886 123.308 120.400 0.036 0.000 2.482 98 K HA 0.575 4.899 4.320 0.007 0.000 0.251 98 K C -1.732 174.918 176.600 0.083 0.000 0.936 98 K CA -0.829 55.489 56.287 0.052 0.000 0.791 98 K CB 2.917 35.423 32.500 0.011 0.000 1.213 98 K HN 0.695 nan 8.250 nan 0.000 0.428 99 Y N 3.781 124.092 120.300 0.018 0.000 2.313 99 Y HA 0.406 4.960 4.550 0.007 0.000 0.332 99 Y C -0.664 175.248 175.900 0.020 0.000 1.071 99 Y CA -0.733 57.385 58.100 0.030 0.000 1.169 99 Y CB 0.644 39.127 38.460 0.037 0.000 1.192 99 Y HN 0.469 nan 8.280 nan 0.000 0.487 100 I N 7.845 127.951 120.570 -0.773 0.000 2.330 100 I HA 0.140 4.314 4.170 0.007 0.000 0.286 100 I C 0.893 176.522 176.117 -0.812 0.000 1.025 100 I CA -0.292 60.684 61.300 -0.540 0.000 1.197 100 I CB 1.487 39.308 38.000 -0.298 0.000 1.358 100 I HN 0.799 nan 8.210 nan 0.000 0.467 101 E N 4.479 124.404 120.200 -0.459 0.000 2.110 101 E HA -0.243 4.111 4.350 0.007 0.000 0.193 101 E C 0.989 177.533 176.600 -0.093 0.000 0.988 101 E CA 1.289 57.618 56.400 -0.118 0.000 0.804 101 E CB 0.043 29.854 29.700 0.185 0.000 0.745 101 E HN 0.629 nan 8.360 nan 0.000 0.458 102 E N 0.569 120.711 120.200 -0.096 0.000 2.130 102 E HA -0.177 4.177 4.350 0.007 0.000 0.196 102 E C 1.831 178.391 176.600 -0.067 0.000 0.998 102 E CA 2.278 58.643 56.400 -0.059 0.000 0.806 102 E CB -0.123 29.544 29.700 -0.053 0.000 0.738 102 E HN 0.639 nan 8.360 nan 0.000 0.459 103 T N -3.942 110.543 114.554 -0.116 0.000 3.043 103 T HA 0.136 4.490 4.350 0.007 0.000 0.272 103 T C 0.446 175.088 174.700 -0.097 0.000 0.990 103 T CA 0.026 62.072 62.100 -0.089 0.000 0.897 103 T CB -0.081 68.733 68.868 -0.089 0.000 1.111 103 T HN 0.244 nan 8.240 nan 0.000 0.529 104 N N 0.660 119.261 118.700 -0.164 0.000 2.780 104 N HA -0.170 4.574 4.740 0.007 0.000 0.247 104 N C -0.238 175.212 175.510 -0.101 0.000 1.076 104 N CA 0.430 53.417 53.050 -0.104 0.000 0.688 104 N CB -1.147 37.377 38.487 0.061 0.000 0.957 104 N HN 0.663 nan 8.380 nan 0.000 0.551 105 V N -3.157 116.608 119.914 -0.248 0.000 3.141 105 V HA 0.857 4.981 4.120 0.007 0.000 0.312 105 V C 0.097 176.110 176.094 -0.135 0.000 1.157 105 V CA -0.763 61.457 62.300 -0.134 0.000 1.041 105 V CB 2.324 34.074 31.823 -0.121 0.000 1.071 105 V HN -0.115 nan 8.190 nan 0.000 0.441 106 V N 2.738 122.657 119.914 0.009 0.000 2.378 106 V HA 0.465 4.589 4.120 0.007 0.000 0.288 106 V C -0.189 175.918 176.094 0.022 0.000 1.016 106 V CA -0.396 61.961 62.300 0.094 0.000 0.840 106 V CB 1.202 33.207 31.823 0.303 0.000 0.994 106 V HN 0.755 nan 8.190 nan 0.000 0.431 107 L N 6.159 127.372 121.223 -0.017 0.000 2.265 107 L HA 0.550 4.894 4.340 0.007 0.000 0.288 107 L C -0.399 176.429 176.870 -0.069 0.000 1.058 107 L CA -0.204 54.603 54.840 -0.054 0.000 0.809 107 L CB 1.069 43.093 42.059 -0.059 0.000 1.179 107 L HN 0.493 nan 8.230 nan 0.000 0.429 108 I N 3.595 124.083 120.570 -0.136 0.000 2.330 108 I HA 0.478 4.652 4.170 0.007 0.000 0.286 108 I C 0.915 176.889 176.117 -0.238 0.000 1.025 108 I CA -0.109 61.031 61.300 -0.266 0.000 1.197 108 I CB 1.039 38.710 38.000 -0.548 0.000 1.358 108 I HN 0.884 nan 8.210 nan 0.000 0.467 109 G N 5.360 114.068 108.800 -0.153 0.000 2.593 109 G HA2 -0.328 3.636 3.960 0.007 0.000 0.237 109 G HA3 -0.328 3.636 3.960 0.007 0.000 0.237 109 G C 0.111 174.964 174.900 -0.078 0.000 1.312 109 G CA 0.468 45.507 45.100 -0.102 0.000 0.896 109 G HN 0.726 nan 8.290 nan 0.000 0.574 110 D N -0.350 120.013 120.400 -0.063 0.000 2.369 110 D HA 0.299 4.943 4.640 0.007 0.000 0.211 110 D C 1.611 177.878 176.300 -0.055 0.000 1.077 110 D CA 0.991 54.960 54.000 -0.051 0.000 0.842 110 D CB -0.044 40.734 40.800 -0.036 0.000 0.947 110 D HN 0.473 nan 8.370 nan 0.000 0.509 111 K N -0.576 119.783 120.400 -0.068 0.000 2.517 111 K HA 0.255 4.579 4.320 0.007 0.000 0.210 111 K C -0.732 175.821 176.600 -0.078 0.000 1.166 111 K CA -0.155 56.094 56.287 -0.064 0.000 1.030 111 K CB 2.464 34.934 32.500 -0.051 0.000 0.974 111 K HN -0.104 nan 8.250 nan 0.000 0.585 112 V N 2.756 122.608 119.914 -0.103 0.000 2.604 112 V HA 0.464 4.588 4.120 0.007 0.000 0.305 112 V C -0.817 175.207 176.094 -0.118 0.000 1.043 112 V CA -0.911 61.317 62.300 -0.119 0.000 0.888 112 V CB 1.614 33.339 31.823 -0.163 0.000 0.995 112 V HN 0.299 nan 8.190 nan 0.000 0.429 113 R N 2.948 123.379 120.500 -0.115 0.000 2.564 113 R HA 0.849 5.193 4.340 0.007 0.000 0.284 113 R C -1.973 174.236 176.300 -0.152 0.000 1.031 113 R CA -0.807 55.226 56.100 -0.112 0.000 0.904 113 R CB 1.940 32.179 30.300 -0.101 0.000 1.199 113 R HN 0.331 nan 8.270 nan 0.000 0.443 114 V N 2.002 121.820 119.914 -0.159 0.000 2.384 114 V HA 0.525 4.650 4.120 0.007 0.000 0.287 114 V C 0.266 176.189 176.094 -0.285 0.000 1.020 114 V CA -0.587 61.526 62.300 -0.311 0.000 0.850 114 V CB 1.149 32.738 31.823 -0.389 0.000 0.987 114 V HN 1.024 nan 8.190 nan 0.000 0.436 115 S N 2.536 118.039 115.700 -0.328 0.000 2.776 115 S HA 0.453 4.927 4.470 0.007 0.000 0.306 115 S C 0.750 175.238 174.600 -0.187 0.000 1.114 115 S CA -0.574 57.513 58.200 -0.188 0.000 0.973 115 S CB 1.537 64.658 63.200 -0.132 0.000 1.250 115 S HN 0.638 nan 8.310 nan 0.000 0.549 116 E N 0.138 120.334 120.200 -0.007 0.000 2.204 116 E HA -0.069 4.285 4.350 0.007 0.000 0.195 116 E C 1.530 178.254 176.600 0.206 0.000 0.990 116 E CA 1.384 57.877 56.400 0.155 0.000 0.821 116 E CB -0.453 29.325 29.700 0.131 0.000 0.750 116 E HN 0.717 nan 8.360 nan 0.000 0.477 117 I N -3.489 117.098 120.570 0.028 0.000 3.684 117 I HA 0.313 4.487 4.170 0.007 0.000 0.304 117 I C 0.894 176.944 176.117 -0.111 0.000 1.278 117 I CA 0.231 61.551 61.300 0.034 0.000 1.272 117 I CB 0.191 38.190 38.000 -0.002 0.000 1.029 117 I HN 0.007 nan 8.210 nan 0.000 0.458 118 G N 0.828 109.287 108.800 -0.568 0.000 2.331 118 G HA2 -0.021 3.943 3.960 0.007 0.000 0.479 118 G HA3 -0.021 3.943 3.960 0.007 0.000 0.479 118 G C -0.875 173.570 174.900 -0.758 0.000 1.262 118 G CA -0.472 43.993 45.100 -1.058 0.000 1.029 118 G HN 0.034 nan 8.290 nan 0.000 0.487 119 V N 0.996 120.582 119.914 -0.548 0.000 2.649 119 V HA 0.579 4.703 4.120 0.007 0.000 0.292 119 V C 0.256 176.236 176.094 -0.190 0.000 1.055 119 V CA -0.123 61.986 62.300 -0.319 0.000 1.023 119 V CB 1.487 33.199 31.823 -0.186 0.000 0.992 119 V HN 0.645 nan 8.190 nan 0.000 0.480 120 E N 2.342 122.450 120.200 -0.155 0.000 2.246 120 E HA 0.683 5.037 4.350 0.007 0.000 0.266 120 E C -0.015 176.532 176.600 -0.089 0.000 0.880 120 E CA -0.228 56.108 56.400 -0.107 0.000 0.762 120 E CB 2.278 31.917 29.700 -0.102 0.000 1.180 120 E HN 1.028 nan 8.360 nan 0.000 0.416 121 G N 0.471 109.232 108.800 -0.065 0.000 2.347 121 G HA2 0.192 4.156 3.960 0.007 0.000 0.321 121 G HA3 0.192 4.156 3.960 0.007 0.000 0.321 121 G C -1.070 173.808 174.900 -0.038 0.000 1.412 121 G CA -0.394 44.673 45.100 -0.055 0.000 0.990 121 G HN 0.503 nan 8.290 nan 0.000 0.637 122 V N -1.532 118.364 119.914 -0.030 0.000 3.046 122 V HA 1.066 5.190 4.120 0.007 0.000 0.316 122 V C 1.034 177.123 176.094 -0.008 0.000 1.104 122 V CA 0.354 62.645 62.300 -0.016 0.000 1.006 122 V CB 1.094 32.910 31.823 -0.013 0.000 1.058 122 V HN 3.075 nan 8.190 nan 0.000 0.440 123 G N 2.308 111.110 108.800 0.004 0.000 2.685 123 G HA2 -0.060 3.904 3.960 0.007 0.000 0.387 123 G HA3 -0.060 3.904 3.960 0.007 0.000 0.387 123 G C -2.054 172.863 174.900 0.029 0.000 1.324 123 G CA -0.086 45.022 45.100 0.013 0.000 0.878 123 G HN 0.754 nan 8.290 nan 0.000 0.527 124 P HA -0.040 nan 4.420 nan 0.000 0.216 124 P C 2.127 179.486 177.300 0.099 0.000 1.153 124 P CA 1.932 65.070 63.100 0.064 0.000 0.858 124 P CB -0.012 31.723 31.700 0.059 0.000 0.789 125 V N 0.077 120.043 119.914 0.086 0.000 2.343 125 V HA -0.239 3.885 4.120 0.007 0.000 0.247 125 V C 2.498 178.627 176.094 0.058 0.000 1.051 125 V CA 2.188 64.550 62.300 0.103 0.000 1.036 125 V CB -1.773 30.040 31.823 -0.018 0.000 0.654 125 V HN 0.110 nan 8.190 nan 0.000 0.451 126 A N -0.343 122.488 122.820 0.019 0.000 1.898 126 A HA -0.165 4.159 4.320 0.007 0.000 0.216 126 A C 2.194 179.816 177.584 0.062 0.000 1.181 126 A CA 1.497 53.540 52.037 0.009 0.000 0.620 126 A CB -0.354 18.640 19.000 -0.011 0.000 0.819 126 A HN 0.511 nan 8.150 nan 0.000 0.442 127 E N -0.358 119.889 120.200 0.077 0.000 2.106 127 E HA -0.162 4.193 4.350 0.007 0.000 0.192 127 E C 2.126 178.809 176.600 0.138 0.000 0.984 127 E CA 1.213 57.668 56.400 0.091 0.000 0.806 127 E CB -0.363 29.379 29.700 0.070 0.000 0.750 127 E HN 0.497 nan 8.360 nan 0.000 0.458 128 R N 1.444 122.055 120.500 0.186 0.000 2.096 128 R HA -0.000 4.344 4.340 0.007 0.000 0.235 128 R C 2.029 178.542 176.300 0.354 0.000 1.127 128 R CA 1.595 57.842 56.100 0.245 0.000 0.968 128 R CB -0.808 29.676 30.300 0.307 0.000 0.861 128 R HN 0.126 nan 8.270 nan 0.000 0.440 129 A N 0.660 123.710 122.820 0.382 0.000 1.933 129 A HA -0.143 4.181 4.320 0.007 0.000 0.218 129 A C 1.973 179.749 177.584 0.319 0.000 1.175 129 A CA 1.671 53.934 52.037 0.377 0.000 0.628 129 A CB -0.373 18.722 19.000 0.158 0.000 0.814 129 A HN 0.398 nan 8.150 nan 0.000 0.444 130 K N -0.766 119.760 120.400 0.209 0.000 2.057 130 K HA -0.109 4.215 4.320 0.007 0.000 0.207 130 K C 2.336 179.083 176.600 0.245 0.000 1.049 130 K CA 1.434 57.841 56.287 0.199 0.000 0.931 130 K CB -0.159 32.413 32.500 0.121 0.000 0.714 130 K HN 0.351 nan 8.250 nan 0.000 0.440 131 R N 0.687 121.310 120.500 0.205 0.000 2.073 131 R HA -0.133 4.211 4.340 0.007 0.000 0.234 131 R C 2.310 178.744 176.300 0.224 0.000 1.134 131 R CA 1.128 57.333 56.100 0.175 0.000 0.952 131 R CB -0.374 30.004 30.300 0.130 0.000 0.850 131 R HN 0.076 nan 8.270 nan 0.000 0.433 132 L N -0.104 121.290 121.223 0.285 0.000 2.012 132 L HA -0.174 4.170 4.340 0.007 0.000 0.210 132 L C 1.911 179.083 176.870 0.503 0.000 1.073 132 L CA 1.727 56.773 54.840 0.345 0.000 0.748 132 L CB -0.665 41.618 42.059 0.373 0.000 0.891 132 L HN 0.117 nan 8.230 nan 0.000 0.431 133 F N 0.161 120.337 119.950 0.377 0.000 2.216 133 F HA -0.183 4.348 4.527 0.007 0.000 0.300 133 F C 2.277 178.226 175.800 0.248 0.000 1.085 133 F CA 1.557 59.708 58.000 0.252 0.000 1.326 133 F CB -0.068 38.911 39.000 -0.035 0.000 1.027 133 F HN 0.173 nan 8.300 nan 0.000 0.497 134 E N 0.527 120.862 120.200 0.225 0.000 2.072 134 E HA -0.158 4.196 4.350 0.007 0.000 0.191 134 E C 2.098 178.724 176.600 0.044 0.000 0.985 134 E CA 1.551 58.002 56.400 0.085 0.000 0.801 134 E CB -0.274 29.500 29.700 0.123 0.000 0.750 134 E HN 0.497 nan 8.360 nan 0.000 0.452 135 E N -0.582 119.686 120.200 0.114 0.000 2.110 135 E HA -0.157 4.197 4.350 0.007 0.000 0.193 135 E C 1.740 178.400 176.600 0.100 0.000 0.988 135 E CA 0.817 57.272 56.400 0.092 0.000 0.804 135 E CB -0.236 29.531 29.700 0.112 0.000 0.745 135 E HN 0.227 nan 8.360 nan 0.000 0.458 136 F N 1.413 121.365 119.950 0.003 0.000 2.069 136 F HA -0.179 4.352 4.527 0.007 0.000 0.298 136 F C 1.638 177.366 175.800 -0.120 0.000 1.113 136 F CA 1.342 59.341 58.000 -0.001 0.000 1.214 136 F CB -0.249 38.828 39.000 0.128 0.000 0.978 136 F HN -0.089 nan 8.300 nan 0.000 0.474 137 L N 0.527 121.563 121.223 -0.311 0.000 2.661 137 L HA -0.178 4.166 4.340 0.007 0.000 0.236 137 L C 1.138 177.840 176.870 -0.280 0.000 1.176 137 L CA 0.690 55.286 54.840 -0.407 0.000 0.836 137 L CB -1.438 40.432 42.059 -0.314 0.000 0.960 137 L HN 0.224 nan 8.230 nan 0.000 0.455 138 K N 0.000 120.275 120.400 -0.208 0.000 2.780 138 K HA 0.000 4.324 4.320 0.007 0.000 0.191 138 K CA 0.000 56.206 56.287 -0.135 0.000 0.838 138 K CB 0.000 32.402 32.500 -0.163 0.000 1.064 138 K HN 0.000 nan 8.250 nan 0.000 0.543