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 2j9d_1_E DATA FIRST_RESID -1 DATA SEQUENCE GSMKKVEAII RPEKLEIVKK ALSDAGYVGM TVSEVKGRGV QGGIVERYRG DATA SEQUENCE REYIVDLIPK VKIELVVKEE DVDNVIDIIC ENARTGNPGD GKIFVIPVER DATA SEQUENCE VVRVRTKEEG KEALEE 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 -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -1 G C 0.000 174.907 174.900 0.012 0.000 0.946 -1 G CA 0.000 45.106 45.100 0.011 0.000 0.502 0 S N -0.272 115.435 115.700 0.012 0.000 2.525 0 S HA 0.478 4.948 4.470 -0.000 0.000 0.285 0 S C 0.347 174.955 174.600 0.014 0.000 1.283 0 S CA 0.283 58.490 58.200 0.011 0.000 1.072 0 S CB -0.445 62.762 63.200 0.011 0.000 0.867 0 S HN 0.396 nan 8.310 nan 0.000 0.492 1 M N 4.959 124.567 119.600 0.013 0.000 2.528 1 M HA 0.569 5.049 4.480 -0.000 0.000 0.321 1 M C -0.523 175.785 176.300 0.012 0.000 1.153 1 M CA -0.788 54.520 55.300 0.015 0.000 0.951 1 M CB 1.980 34.590 32.600 0.016 0.000 1.705 1 M HN 0.431 nan 8.290 nan 0.000 0.451 2 K N 1.908 122.315 120.400 0.011 0.000 2.464 2 K HA 0.432 4.752 4.320 -0.000 0.000 0.253 2 K C -1.381 175.223 176.600 0.006 0.000 0.933 2 K CA -0.782 55.510 56.287 0.008 0.000 0.801 2 K CB 2.671 35.173 32.500 0.005 0.000 1.271 2 K HN 0.562 nan 8.250 nan 0.000 0.430 3 K N 2.060 122.467 120.400 0.012 0.000 2.227 3 K HA 0.283 4.603 4.320 -0.000 0.000 0.280 3 K C -0.780 175.830 176.600 0.016 0.000 1.041 3 K CA -0.493 55.802 56.287 0.014 0.000 0.905 3 K CB 0.959 33.473 32.500 0.023 0.000 1.068 3 K HN 0.267 nan 8.250 nan 0.000 0.470 4 V N 5.129 125.040 119.914 -0.005 0.000 2.364 4 V HA 0.189 4.309 4.120 -0.000 0.000 0.272 4 V C -0.372 175.720 176.094 -0.003 0.000 1.036 4 V CA -0.547 61.744 62.300 -0.015 0.000 0.880 4 V CB 1.081 32.864 31.823 -0.067 0.000 0.991 4 V HN 0.797 nan 8.190 nan 0.000 0.460 5 E N 3.688 123.906 120.200 0.030 0.000 2.151 5 E HA 0.728 5.078 4.350 -0.000 0.000 0.275 5 E C -0.450 176.110 176.600 -0.066 0.000 0.936 5 E CA -0.555 55.869 56.400 0.039 0.000 0.777 5 E CB 2.221 32.025 29.700 0.175 0.000 1.108 5 E HN 0.745 nan 8.360 nan 0.000 0.401 6 A N 4.085 126.857 122.820 -0.081 0.000 2.343 6 A HA 0.569 4.889 4.320 -0.000 0.000 0.316 6 A C -0.592 176.931 177.584 -0.103 0.000 1.104 6 A CA -0.657 51.292 52.037 -0.147 0.000 0.768 6 A CB 0.546 19.477 19.000 -0.116 0.000 1.213 6 A HN 0.629 nan 8.150 nan 0.000 0.456 7 I N 4.324 124.810 120.570 -0.141 0.000 2.328 7 I HA 0.434 4.604 4.170 -0.000 0.000 0.287 7 I C -0.120 175.954 176.117 -0.072 0.000 1.012 7 I CA -0.202 61.058 61.300 -0.068 0.000 1.195 7 I CB 0.721 38.706 38.000 -0.024 0.000 1.350 7 I HN 0.716 nan 8.210 nan 0.000 0.464 8 I N 2.516 123.057 120.570 -0.047 0.000 3.239 8 I HA 0.611 4.780 4.170 -0.000 0.000 0.314 8 I C -0.407 175.694 176.117 -0.026 0.000 1.126 8 I CA -1.402 59.873 61.300 -0.043 0.000 0.973 8 I CB 1.553 39.526 38.000 -0.045 0.000 1.252 8 I HN 0.340 nan 8.210 nan 0.000 0.463 9 R N 1.771 122.257 120.500 -0.024 0.000 2.489 9 R HA 0.214 4.554 4.340 -0.000 0.000 0.287 9 R C -1.811 174.480 176.300 -0.014 0.000 1.053 9 R CA -1.133 54.957 56.100 -0.017 0.000 1.036 9 R CB 0.188 30.478 30.300 -0.017 0.000 0.966 9 R HN 0.470 nan 8.270 nan 0.000 0.432 10 P HA -0.231 nan 4.420 nan 0.000 0.218 10 P C 0.784 178.080 177.300 -0.008 0.000 1.148 10 P CA 1.223 64.319 63.100 -0.008 0.000 0.822 10 P CB 0.121 31.818 31.700 -0.006 0.000 0.784 11 E N -0.092 120.103 120.200 -0.008 0.000 2.409 11 E HA -0.148 4.202 4.350 -0.000 0.000 0.198 11 E C 1.110 177.705 176.600 -0.008 0.000 1.024 11 E CA 0.986 57.381 56.400 -0.007 0.000 0.861 11 E CB -0.509 29.186 29.700 -0.008 0.000 0.788 11 E HN 0.175 nan 8.360 nan 0.000 0.521 12 K N 0.532 120.926 120.400 -0.010 0.000 2.374 12 K HA 0.111 4.431 4.320 -0.000 0.000 0.196 12 K C 1.843 178.437 176.600 -0.010 0.000 1.023 12 K CA -0.100 56.181 56.287 -0.011 0.000 1.103 12 K CB -0.049 32.442 32.500 -0.016 0.000 0.848 12 K HN 0.145 nan 8.250 nan 0.000 0.528 13 L N 1.966 123.184 121.223 -0.008 0.000 2.012 13 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 13 L C 2.214 179.082 176.870 -0.002 0.000 1.073 13 L CA 2.077 56.913 54.840 -0.006 0.000 0.748 13 L CB -0.443 41.614 42.059 -0.004 0.000 0.891 13 L HN 0.123 nan 8.230 nan 0.000 0.431 14 E N -0.261 119.938 120.200 -0.001 0.000 2.051 14 E HA -0.269 4.081 4.350 -0.000 0.000 0.192 14 E C 2.214 178.815 176.600 0.002 0.000 0.991 14 E CA 2.062 58.462 56.400 0.001 0.000 0.799 14 E CB -0.476 29.224 29.700 0.000 0.000 0.748 14 E HN 0.609 nan 8.360 nan 0.000 0.449 15 I N -0.622 119.948 120.570 0.000 0.000 2.202 15 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 15 I C 1.987 178.106 176.117 0.003 0.000 1.091 15 I CA 0.806 62.106 61.300 0.001 0.000 1.368 15 I CB 0.021 38.020 38.000 -0.002 0.000 1.058 15 I HN 0.062 nan 8.210 nan 0.000 0.410 16 V N 1.935 121.848 119.914 -0.001 0.000 2.295 16 V HA -0.334 3.786 4.120 -0.000 0.000 0.246 16 V C 2.487 178.587 176.094 0.009 0.000 1.049 16 V CA 2.416 64.716 62.300 -0.001 0.000 1.024 16 V CB -0.973 30.843 31.823 -0.012 0.000 0.648 16 V HN 0.557 nan 8.190 nan 0.000 0.447 17 K N 0.781 121.187 120.400 0.010 0.000 2.148 17 K HA -0.239 4.081 4.320 -0.000 0.000 0.204 17 K C 2.182 178.797 176.600 0.025 0.000 1.050 17 K CA 2.024 58.322 56.287 0.018 0.000 0.942 17 K CB -0.271 32.237 32.500 0.014 0.000 0.724 17 K HN 0.385 nan 8.250 nan 0.000 0.446 18 K N 0.555 120.966 120.400 0.019 0.000 2.025 18 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 18 K C 2.198 178.814 176.600 0.026 0.000 1.049 18 K CA 1.195 57.493 56.287 0.019 0.000 0.933 18 K CB -0.281 32.226 32.500 0.012 0.000 0.714 18 K HN 0.270 nan 8.250 nan 0.000 0.438 19 A N 1.356 124.193 122.820 0.027 0.000 1.908 19 A HA -0.159 4.160 4.320 -0.000 0.000 0.218 19 A C 2.130 179.756 177.584 0.070 0.000 1.181 19 A CA 1.433 53.492 52.037 0.037 0.000 0.627 19 A CB -0.693 18.324 19.000 0.028 0.000 0.818 19 A HN 0.334 nan 8.150 nan 0.000 0.445 20 L N -1.035 120.237 121.223 0.081 0.000 2.017 20 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 20 L C 2.941 179.907 176.870 0.160 0.000 1.073 20 L CA 1.556 56.491 54.840 0.158 0.000 0.745 20 L CB -0.485 41.643 42.059 0.114 0.000 0.894 20 L HN 0.483 nan 8.230 nan 0.000 0.432 21 S N -0.329 115.420 115.700 0.083 0.000 2.368 21 S HA -0.212 4.258 4.470 -0.000 0.000 0.225 21 S C 1.589 176.195 174.600 0.010 0.000 1.030 21 S CA 1.650 59.875 58.200 0.043 0.000 0.999 21 S CB -0.226 62.990 63.200 0.027 0.000 0.844 21 S HN 0.404 nan 8.310 nan 0.000 0.459 22 D N 1.113 121.523 120.400 0.016 0.000 2.218 22 D HA 0.025 4.665 4.640 -0.000 0.000 0.204 22 D C 1.708 177.996 176.300 -0.020 0.000 0.976 22 D CA 1.101 55.100 54.000 -0.001 0.000 0.853 22 D CB -0.331 40.474 40.800 0.008 0.000 0.939 22 D HN 0.480 nan 8.370 nan 0.000 0.481 23 A N -0.622 122.194 122.820 -0.006 0.000 2.251 23 A HA 0.451 4.771 4.320 -0.000 0.000 0.209 23 A C 1.720 179.109 177.584 -0.325 0.000 1.187 23 A CA 0.943 52.941 52.037 -0.064 0.000 0.823 23 A CB -0.022 19.051 19.000 0.123 0.000 0.846 23 A HN 0.230 nan 8.150 nan 0.000 0.486 24 G N -2.095 106.546 108.800 -0.265 0.000 2.159 24 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.227 24 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.227 24 G C -0.107 174.563 174.900 -0.384 0.000 0.986 24 G CA 0.158 45.056 45.100 -0.337 0.000 0.651 24 G HN 0.504 nan 8.290 nan 0.000 0.523 25 Y N 0.940 121.239 120.300 -0.002 0.000 2.700 25 Y HA 0.441 4.991 4.550 -0.000 0.000 0.333 25 Y C 1.592 177.491 175.900 -0.001 0.000 1.036 25 Y CA -0.317 57.782 58.100 -0.001 0.000 1.287 25 Y CB 0.948 39.407 38.460 -0.002 0.000 1.132 25 Y HN 0.285 nan 8.280 nan 0.000 0.510 26 V N -0.672 119.297 119.914 0.092 0.000 3.125 26 V HA 0.349 4.469 4.120 -0.000 0.000 0.249 26 V C 1.105 177.232 176.094 0.054 0.000 1.113 26 V CA 0.518 62.851 62.300 0.055 0.000 1.106 26 V CB -0.195 31.640 31.823 0.020 0.000 0.768 26 V HN 0.658 nan 8.190 nan 0.000 0.468 27 G N 2.862 111.700 108.800 0.064 0.000 2.365 27 G HA2 0.592 4.551 3.960 -0.000 0.000 0.293 27 G HA3 0.592 4.551 3.960 -0.000 0.000 0.293 27 G C -0.483 174.446 174.900 0.049 0.000 1.128 27 G CA -0.182 44.947 45.100 0.049 0.000 0.971 27 G HN 0.742 nan 8.290 nan 0.000 0.422 28 M N 0.657 120.278 119.600 0.035 0.000 2.531 28 M HA 0.697 5.177 4.480 -0.000 0.000 0.286 28 M C -0.933 175.378 176.300 0.019 0.000 1.232 28 M CA -0.757 54.559 55.300 0.026 0.000 0.877 28 M CB 2.249 34.864 32.600 0.023 0.000 1.726 28 M HN 0.083 nan 8.290 nan 0.000 0.463 29 T N 1.722 116.285 114.554 0.015 0.000 2.823 29 T HA 0.714 5.064 4.350 -0.000 0.000 0.279 29 T C -0.911 173.795 174.700 0.011 0.000 0.998 29 T CA -0.621 61.487 62.100 0.013 0.000 0.994 29 T CB 1.795 70.672 68.868 0.014 0.000 0.960 29 T HN 0.535 nan 8.240 nan 0.000 0.448 30 V N 2.847 122.768 119.914 0.010 0.000 2.487 30 V HA 0.658 4.778 4.120 -0.000 0.000 0.298 30 V C -0.341 175.759 176.094 0.009 0.000 1.028 30 V CA -0.693 61.612 62.300 0.008 0.000 0.860 30 V CB 1.994 33.821 31.823 0.007 0.000 0.991 30 V HN 0.994 nan 8.190 nan 0.000 0.427 31 S N 2.925 118.631 115.700 0.010 0.000 2.548 31 S HA 0.517 4.987 4.470 -0.000 0.000 0.286 31 S C -0.774 173.832 174.600 0.010 0.000 1.098 31 S CA -0.925 57.282 58.200 0.011 0.000 0.930 31 S CB 1.925 65.135 63.200 0.015 0.000 1.070 31 S HN 0.758 nan 8.310 nan 0.000 0.480 32 E N 1.693 121.899 120.200 0.009 0.000 2.223 32 E HA 0.449 4.799 4.350 -0.000 0.000 0.282 32 E C -0.131 176.475 176.600 0.011 0.000 1.046 32 E CA -0.507 55.897 56.400 0.008 0.000 0.857 32 E CB 0.951 30.655 29.700 0.006 0.000 1.055 32 E HN 0.455 nan 8.360 nan 0.000 0.409 33 V N -0.037 119.884 119.914 0.012 0.000 3.156 33 V HA 0.617 4.737 4.120 -0.000 0.000 0.311 33 V C -0.815 175.287 176.094 0.013 0.000 1.208 33 V CA -1.110 61.199 62.300 0.016 0.000 1.063 33 V CB 2.078 33.916 31.823 0.024 0.000 1.098 33 V HN 0.487 nan 8.190 nan 0.000 0.452 34 K N -0.093 120.317 120.400 0.015 0.000 2.375 34 K HA 0.841 5.161 4.320 -0.000 0.000 0.249 34 K C -0.374 176.237 176.600 0.018 0.000 0.942 34 K CA -0.206 56.089 56.287 0.013 0.000 0.806 34 K CB 2.330 34.836 32.500 0.010 0.000 1.227 34 K HN 1.270 nan 8.250 nan 0.000 0.430 35 G N 0.688 109.498 108.800 0.015 0.000 2.727 35 G HA2 0.385 4.345 3.960 -0.000 0.000 0.289 35 G HA3 0.385 4.345 3.960 -0.000 0.000 0.289 35 G C -1.372 173.536 174.900 0.013 0.000 1.418 35 G CA -1.075 44.037 45.100 0.020 0.000 0.818 35 G HN 0.639 nan 8.290 nan 0.000 0.486 36 R N -0.246 120.262 120.500 0.015 0.000 2.537 36 R HA 0.498 4.838 4.340 -0.000 0.000 0.280 36 R C 0.583 176.884 176.300 0.002 0.000 1.058 36 R CA 0.138 56.243 56.100 0.009 0.000 1.057 36 R CB 0.468 30.775 30.300 0.012 0.000 0.973 36 R HN 0.624 nan 8.270 nan 0.000 0.438 37 G N 0.737 109.534 108.800 -0.004 0.000 2.616 37 G HA2 0.123 4.083 3.960 -0.000 0.000 0.268 37 G HA3 0.123 4.083 3.960 -0.000 0.000 0.268 37 G C 0.622 175.517 174.900 -0.009 0.000 1.213 37 G CA -0.541 44.553 45.100 -0.010 0.000 0.926 37 G HN 0.513 nan 8.290 nan 0.000 0.523 38 V N -0.919 118.988 119.914 -0.012 0.000 2.358 38 V HA 0.064 4.184 4.120 -0.000 0.000 0.246 38 V C 0.928 177.016 176.094 -0.011 0.000 1.047 38 V CA 1.883 64.177 62.300 -0.009 0.000 1.035 38 V CB -0.118 31.699 31.823 -0.010 0.000 0.658 38 V HN 0.618 nan 8.190 nan 0.000 0.452 39 Q N -0.361 119.426 119.800 -0.021 0.000 2.285 39 Q HA 0.455 4.795 4.340 -0.000 0.000 0.269 39 Q C -0.308 175.664 176.000 -0.046 0.000 1.030 39 Q CA 0.095 55.880 55.803 -0.030 0.000 0.788 39 Q CB 1.958 30.675 28.738 -0.035 0.000 1.266 39 Q HN 0.505 nan 8.270 nan 0.000 0.438 40 G N 0.982 109.755 108.800 -0.045 0.000 2.507 40 G HA2 0.410 4.370 3.960 -0.000 0.000 0.271 40 G HA3 0.410 4.370 3.960 -0.000 0.000 0.271 40 G C 0.737 175.633 174.900 -0.007 0.000 1.189 40 G CA 0.176 45.260 45.100 -0.026 0.000 0.859 40 G HN 0.704 nan 8.290 nan 0.000 0.542 41 G N -0.431 108.372 108.800 0.005 0.000 2.524 41 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.215 41 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.215 41 G C 1.094 176.003 174.900 0.014 0.000 1.239 41 G CA 1.360 46.467 45.100 0.011 0.000 0.798 41 G HN 0.528 nan 8.290 nan 0.000 0.557 42 I N -1.237 119.345 120.570 0.019 0.000 3.639 42 I HA 0.258 4.428 4.170 -0.000 0.000 0.265 42 I C 0.719 176.856 176.117 0.032 0.000 1.087 42 I CA 0.093 61.406 61.300 0.022 0.000 1.427 42 I CB 0.097 38.109 38.000 0.020 0.000 1.824 42 I HN 0.158 nan 8.210 nan 0.000 0.391 43 V N 1.599 121.535 119.914 0.036 0.000 2.863 43 V HA 0.713 4.833 4.120 -0.000 0.000 0.307 43 V C -0.580 175.552 176.094 0.062 0.000 1.061 43 V CA -0.196 62.135 62.300 0.052 0.000 1.024 43 V CB 1.454 33.302 31.823 0.042 0.000 1.049 43 V HN 0.365 nan 8.190 nan 0.000 0.471 44 E N 2.233 122.490 120.200 0.096 0.000 2.406 44 E HA 0.535 4.885 4.350 -0.000 0.000 0.297 44 E C -1.173 175.535 176.600 0.181 0.000 0.917 44 E CA -0.601 55.865 56.400 0.110 0.000 0.795 44 E CB 1.082 30.827 29.700 0.075 0.000 1.285 44 E HN 0.655 nan 8.360 nan 0.000 0.400 45 R N 2.889 123.483 120.500 0.156 0.000 2.316 45 R HA 0.471 4.811 4.340 -0.000 0.000 0.314 45 R C -1.095 175.364 176.300 0.266 0.000 1.069 45 R CA -0.119 56.091 56.100 0.183 0.000 0.959 45 R CB 0.351 30.714 30.300 0.106 0.000 0.987 45 R HN 0.561 nan 8.270 nan 0.000 0.446 46 Y N 0.657 121.059 120.300 0.171 0.000 2.399 46 Y HA 0.341 4.891 4.550 -0.000 0.000 0.327 46 Y C 0.077 176.079 175.900 0.170 0.000 1.111 46 Y CA -0.060 58.111 58.100 0.118 0.000 1.047 46 Y CB 1.387 39.853 38.460 0.010 0.000 1.259 46 Y HN 0.725 nan 8.280 nan 0.000 0.434 47 R N 2.527 122.737 120.500 -0.483 0.000 3.423 47 R HA 0.002 4.342 4.340 -0.000 0.000 0.271 47 R C 1.288 177.552 176.300 -0.061 0.000 1.093 47 R CA 1.689 57.607 56.100 -0.303 0.000 0.730 47 R CB -2.918 27.243 30.300 -0.232 0.000 1.190 47 R HN 2.667 nan 8.270 nan 0.000 0.437 48 G N -2.377 106.398 108.800 -0.042 0.000 2.184 48 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.264 48 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.264 48 G C 0.281 175.196 174.900 0.025 0.000 0.975 48 G CA 1.147 46.244 45.100 -0.005 0.000 0.642 48 G HN 1.428 nan 8.290 nan 0.000 0.536 49 R N -0.281 120.263 120.500 0.074 0.000 2.774 49 R HA 0.560 4.900 4.340 -0.000 0.000 0.272 49 R C -0.855 175.494 176.300 0.082 0.000 1.000 49 R CA -0.759 55.366 56.100 0.042 0.000 0.906 49 R CB 1.251 31.544 30.300 -0.012 0.000 1.227 49 R HN 0.191 nan 8.270 nan 0.000 0.468 50 E N 2.039 122.223 120.200 -0.027 0.000 2.105 50 E HA 0.138 4.488 4.350 -0.000 0.000 0.285 50 E C -1.438 175.109 176.600 -0.088 0.000 1.055 50 E CA -0.189 56.213 56.400 0.004 0.000 0.843 50 E CB 0.519 30.209 29.700 -0.015 0.000 1.067 50 E HN 0.377 nan 8.360 nan 0.000 0.398 51 Y N 3.764 124.098 120.300 0.056 0.000 2.331 51 Y HA 0.302 4.852 4.550 -0.000 0.000 0.338 51 Y C 0.222 176.135 175.900 0.022 0.000 0.992 51 Y CA -0.761 57.364 58.100 0.042 0.000 1.121 51 Y CB 1.196 39.686 38.460 0.051 0.000 1.184 51 Y HN 0.516 nan 8.280 nan 0.000 0.469 52 I N 5.308 125.960 120.570 0.137 0.000 2.322 52 I HA 0.210 4.380 4.170 -0.000 0.000 0.292 52 I C -0.813 175.361 176.117 0.095 0.000 1.060 52 I CA -0.338 61.016 61.300 0.089 0.000 1.309 52 I CB 0.004 38.031 38.000 0.045 0.000 1.415 52 I HN 0.309 nan 8.210 nan 0.000 0.492 53 V N 6.900 126.855 119.914 0.068 0.000 2.649 53 V HA 0.121 4.241 4.120 -0.000 0.000 0.292 53 V C 0.067 176.173 176.094 0.020 0.000 1.055 53 V CA -0.535 61.785 62.300 0.034 0.000 1.023 53 V CB 1.261 33.086 31.823 0.004 0.000 0.992 53 V HN 0.606 nan 8.190 nan 0.000 0.480 54 D N 2.980 123.386 120.400 0.009 0.000 2.382 54 D HA 0.333 4.973 4.640 -0.000 0.000 0.245 54 D C 0.097 176.397 176.300 0.001 0.000 1.120 54 D CA 0.115 54.119 54.000 0.007 0.000 0.890 54 D CB 0.694 41.495 40.800 0.002 0.000 1.201 54 D HN 0.343 nan 8.370 nan 0.000 0.433 55 L N 2.361 123.587 121.223 0.005 0.000 2.453 55 L HA 0.363 4.703 4.340 -0.000 0.000 0.261 55 L C 0.629 177.499 176.870 -0.000 0.000 1.179 55 L CA -0.566 54.276 54.840 0.004 0.000 0.813 55 L CB 0.297 42.361 42.059 0.008 0.000 1.110 55 L HN 0.351 nan 8.230 nan 0.000 0.466 56 I N -1.119 119.450 120.570 -0.001 0.000 2.797 56 I HA 0.581 4.751 4.170 -0.000 0.000 0.307 56 I C -2.535 173.581 176.117 -0.001 0.000 1.033 56 I CA -2.766 58.532 61.300 -0.004 0.000 1.071 56 I CB 1.778 39.773 38.000 -0.008 0.000 1.255 56 I HN 0.249 nan 8.210 nan 0.000 0.445 57 P HA 0.236 nan 4.420 nan 0.000 0.271 57 P C -1.221 176.078 177.300 -0.001 0.000 1.216 57 P CA -0.025 63.075 63.100 -0.000 0.000 0.771 57 P CB 0.607 32.306 31.700 -0.001 0.000 0.864 58 K N 1.156 121.557 120.400 0.002 0.000 2.466 58 K HA 0.595 4.915 4.320 -0.000 0.000 0.260 58 K C -1.206 175.394 176.600 0.001 0.000 1.011 58 K CA -1.057 55.230 56.287 -0.000 0.000 0.871 58 K CB 2.379 34.881 32.500 0.002 0.000 1.404 58 K HN 0.211 nan 8.250 nan 0.000 0.450 59 V N 0.951 120.863 119.914 -0.003 0.000 2.495 59 V HA 0.391 4.511 4.120 -0.000 0.000 0.298 59 V C -0.761 175.331 176.094 -0.002 0.000 1.031 59 V CA -0.694 61.605 62.300 -0.001 0.000 0.871 59 V CB 1.459 33.280 31.823 -0.004 0.000 0.988 59 V HN 0.629 nan 8.190 nan 0.000 0.432 60 K N 7.139 127.543 120.400 0.007 0.000 2.234 60 K HA 0.549 4.869 4.320 -0.000 0.000 0.277 60 K C -1.074 175.529 176.600 0.006 0.000 1.038 60 K CA -0.534 55.760 56.287 0.012 0.000 0.888 60 K CB 0.953 33.472 32.500 0.031 0.000 1.091 60 K HN 0.749 nan 8.250 nan 0.000 0.467 61 I N 3.604 124.172 120.570 -0.004 0.000 2.377 61 I HA 0.246 4.416 4.170 -0.000 0.000 0.293 61 I C -0.319 175.797 176.117 -0.002 0.000 0.987 61 I CA -0.666 60.631 61.300 -0.006 0.000 1.185 61 I CB 1.799 39.789 38.000 -0.017 0.000 1.341 61 I HN 0.542 nan 8.210 nan 0.000 0.455 62 E N 6.519 126.721 120.200 0.005 0.000 2.199 62 E HA 0.634 4.984 4.350 -0.000 0.000 0.265 62 E C -1.561 175.042 176.600 0.003 0.000 0.882 62 E CA -0.714 55.691 56.400 0.009 0.000 0.759 62 E CB 2.543 32.255 29.700 0.019 0.000 1.148 62 E HN 0.305 nan 8.360 nan 0.000 0.412 63 L N 2.446 123.665 121.223 -0.006 0.000 2.409 63 L HA 0.404 4.744 4.340 -0.000 0.000 0.272 63 L C -0.912 175.954 176.870 -0.006 0.000 0.980 63 L CA -0.838 53.998 54.840 -0.007 0.000 0.826 63 L CB 1.929 43.965 42.059 -0.038 0.000 1.268 63 L HN 0.288 nan 8.230 nan 0.000 0.407 64 V N 3.869 123.790 119.914 0.011 0.000 2.370 64 V HA 0.741 4.861 4.120 -0.000 0.000 0.279 64 V C -0.038 176.072 176.094 0.026 0.000 1.029 64 V CA -0.548 61.760 62.300 0.014 0.000 0.870 64 V CB 1.596 33.430 31.823 0.019 0.000 0.984 64 V HN 0.575 nan 8.190 nan 0.000 0.451 65 V N 2.218 122.143 119.914 0.018 0.000 3.130 65 V HA 0.649 4.769 4.120 -0.000 0.000 0.310 65 V C -0.344 175.772 176.094 0.036 0.000 1.158 65 V CA -1.459 60.865 62.300 0.041 0.000 1.029 65 V CB 1.966 33.795 31.823 0.010 0.000 1.057 65 V HN 0.696 nan 8.190 nan 0.000 0.436 66 K N 0.897 121.330 120.400 0.055 0.000 2.436 66 K HA 0.061 4.381 4.320 -0.000 0.000 0.275 66 K C 1.180 177.799 176.600 0.031 0.000 0.999 66 K CA 0.798 57.111 56.287 0.042 0.000 0.980 66 K CB 0.873 33.403 32.500 0.050 0.000 0.919 66 K HN 0.969 nan 8.250 nan 0.000 0.484 67 E N 2.999 123.212 120.200 0.021 0.000 2.130 67 E HA -0.284 4.066 4.350 -0.000 0.000 0.196 67 E C 1.421 178.030 176.600 0.016 0.000 0.998 67 E CA 2.014 58.422 56.400 0.014 0.000 0.806 67 E CB 0.135 29.843 29.700 0.012 0.000 0.738 67 E HN 0.678 nan 8.360 nan 0.000 0.459 68 E N -0.258 119.958 120.200 0.026 0.000 2.265 68 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 68 E C 0.901 177.526 176.600 0.042 0.000 0.996 68 E CA 1.294 57.712 56.400 0.030 0.000 0.832 68 E CB -0.028 29.692 29.700 0.033 0.000 0.756 68 E HN 0.302 nan 8.360 nan 0.000 0.491 69 D N 0.743 121.176 120.400 0.054 0.000 2.350 69 D HA 0.027 4.667 4.640 -0.000 0.000 0.213 69 D C 1.886 178.169 176.300 -0.028 0.000 1.031 69 D CA 0.106 54.151 54.000 0.075 0.000 0.861 69 D CB 0.569 41.486 40.800 0.195 0.000 0.926 69 D HN 0.082 nan 8.370 nan 0.000 0.520 70 V N 1.387 121.281 119.914 -0.034 0.000 2.287 70 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 70 V C 1.965 178.019 176.094 -0.066 0.000 1.053 70 V CA 1.743 64.005 62.300 -0.064 0.000 1.027 70 V CB -0.277 31.526 31.823 -0.034 0.000 0.646 70 V HN 0.079 nan 8.190 nan 0.000 0.447 71 D N -0.064 120.316 120.400 -0.032 0.000 2.123 71 D HA -0.183 4.457 4.640 -0.000 0.000 0.196 71 D C 2.075 178.357 176.300 -0.030 0.000 0.992 71 D CA 1.688 55.673 54.000 -0.025 0.000 0.833 71 D CB -0.447 40.349 40.800 -0.006 0.000 0.954 71 D HN 0.451 nan 8.370 nan 0.000 0.455 72 N N 0.104 118.793 118.700 -0.018 0.000 2.084 72 N HA -0.128 4.612 4.740 -0.000 0.000 0.190 72 N C 1.746 177.213 175.510 -0.072 0.000 1.030 72 N CA 0.904 53.954 53.050 0.001 0.000 0.849 72 N CB -0.185 38.359 38.487 0.094 0.000 1.012 72 N HN -0.044 nan 8.380 nan 0.000 0.423 73 V N 1.064 120.847 119.914 -0.218 0.000 2.287 73 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 73 V C 2.280 178.274 176.094 -0.167 0.000 1.053 73 V CA 1.547 63.650 62.300 -0.329 0.000 1.027 73 V CB -0.513 31.040 31.823 -0.449 0.000 0.646 73 V HN 0.349 nan 8.190 nan 0.000 0.447 74 I N 0.005 120.502 120.570 -0.121 0.000 2.226 74 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 74 I C 2.342 178.421 176.117 -0.063 0.000 1.100 74 I CA 1.644 62.892 61.300 -0.086 0.000 1.374 74 I CB -0.551 37.408 38.000 -0.067 0.000 1.057 74 I HN 0.334 nan 8.210 nan 0.000 0.413 75 D N 1.066 121.438 120.400 -0.046 0.000 2.104 75 D HA -0.156 4.484 4.640 -0.000 0.000 0.194 75 D C 2.255 178.542 176.300 -0.023 0.000 0.994 75 D CA 1.426 55.410 54.000 -0.027 0.000 0.830 75 D CB -0.238 40.555 40.800 -0.011 0.000 0.959 75 D HN 0.333 nan 8.370 nan 0.000 0.452 76 I N 0.729 121.286 120.570 -0.021 0.000 2.163 76 I HA -0.252 3.918 4.170 -0.000 0.000 0.243 76 I C 2.462 178.565 176.117 -0.023 0.000 1.085 76 I CA 0.808 62.103 61.300 -0.008 0.000 1.347 76 I CB -0.186 37.822 38.000 0.013 0.000 1.044 76 I HN -0.036 nan 8.210 nan 0.000 0.408 77 I N -0.002 120.541 120.570 -0.046 0.000 2.179 77 I HA -0.348 3.822 4.170 -0.000 0.000 0.242 77 I C 2.716 178.806 176.117 -0.045 0.000 1.088 77 I CA 1.334 62.604 61.300 -0.050 0.000 1.357 77 I CB -0.441 37.515 38.000 -0.073 0.000 1.051 77 I HN 0.373 nan 8.210 nan 0.000 0.409 78 C N 0.335 119.607 119.300 -0.047 0.000 2.432 78 C HA -0.188 4.272 4.460 -0.000 0.000 0.277 78 C C 2.815 177.787 174.990 -0.029 0.000 1.249 78 C CA 1.133 60.126 59.018 -0.042 0.000 1.725 78 C CB -1.011 26.704 27.740 -0.040 0.000 2.028 78 C HN 0.530 nan 8.230 nan 0.000 0.477 79 E N 0.812 120.999 120.200 -0.022 0.000 2.085 79 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 79 E C 1.425 178.017 176.600 -0.013 0.000 0.994 79 E CA 1.579 57.971 56.400 -0.014 0.000 0.801 79 E CB -0.144 29.552 29.700 -0.007 0.000 0.743 79 E HN 0.707 nan 8.360 nan 0.000 0.453 80 N N -0.820 117.872 118.700 -0.014 0.000 2.392 80 N HA 0.076 4.816 4.740 -0.000 0.000 0.177 80 N C 1.103 176.603 175.510 -0.016 0.000 1.066 80 N CA 0.630 53.673 53.050 -0.011 0.000 0.895 80 N CB 0.490 38.974 38.487 -0.006 0.000 0.988 80 N HN 0.130 nan 8.380 nan 0.000 0.457 81 A N 1.116 123.922 122.820 -0.023 0.000 2.095 81 A HA 0.060 4.380 4.320 -0.000 0.000 0.212 81 A C 0.907 178.476 177.584 -0.026 0.000 1.162 81 A CA -0.114 51.907 52.037 -0.027 0.000 0.753 81 A CB -0.135 18.842 19.000 -0.039 0.000 0.840 81 A HN 0.278 nan 8.150 nan 0.000 0.468 82 R N 0.152 120.637 120.500 -0.025 0.000 2.594 82 R HA 0.338 4.678 4.340 -0.000 0.000 0.272 82 R C 0.455 176.744 176.300 -0.018 0.000 1.074 82 R CA 0.848 56.934 56.100 -0.023 0.000 1.105 82 R CB 0.123 30.410 30.300 -0.021 0.000 1.008 82 R HN 0.141 nan 8.270 nan 0.000 0.472 83 T N -2.368 112.176 114.554 -0.017 0.000 2.969 83 T HA 0.264 4.614 4.350 -0.000 0.000 0.258 83 T C 1.254 175.947 174.700 -0.012 0.000 0.962 83 T CA 0.228 62.321 62.100 -0.013 0.000 0.903 83 T CB 0.462 69.322 68.868 -0.013 0.000 1.177 83 T HN 0.938 nan 8.240 nan 0.000 0.511 84 G N 1.486 110.278 108.800 -0.013 0.000 2.175 84 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.244 84 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.244 84 G C -0.221 174.673 174.900 -0.010 0.000 0.982 84 G CA -0.070 45.023 45.100 -0.011 0.000 0.641 84 G HN 0.723 nan 8.290 nan 0.000 0.527 85 N N 1.417 120.111 118.700 -0.011 0.000 2.417 85 N HA 0.588 5.328 4.740 -0.000 0.000 0.300 85 N C -2.794 172.709 175.510 -0.011 0.000 1.102 85 N CA -1.781 51.263 53.050 -0.010 0.000 0.886 85 N CB 1.581 40.062 38.487 -0.010 0.000 1.203 85 N HN -0.035 nan 8.380 nan 0.000 0.496 86 P HA 0.037 nan 4.420 nan 0.000 0.263 86 P C 0.649 177.943 177.300 -0.011 0.000 1.175 86 P CA 0.844 63.938 63.100 -0.009 0.000 0.761 86 P CB 0.374 32.071 31.700 -0.006 0.000 0.794 87 G N 2.419 111.212 108.800 -0.012 0.000 2.148 87 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.203 87 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.203 87 G C 0.746 175.633 174.900 -0.020 0.000 0.993 87 G CA 0.005 45.097 45.100 -0.014 0.000 0.661 87 G HN 0.440 nan 8.290 nan 0.000 0.518 88 D N 0.609 120.994 120.400 -0.024 0.000 2.264 88 D HA 0.371 5.011 4.640 -0.000 0.000 0.208 88 D C 1.799 178.072 176.300 -0.045 0.000 0.966 88 D CA 2.478 56.459 54.000 -0.032 0.000 0.864 88 D CB 0.032 40.813 40.800 -0.031 0.000 0.933 88 D HN 1.692 nan 8.370 nan 0.000 0.499 89 G N -0.434 108.336 108.800 -0.051 0.000 2.422 89 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.607 89 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.607 89 G C -1.313 173.515 174.900 -0.119 0.000 1.270 89 G CA -0.722 44.332 45.100 -0.077 0.000 0.992 89 G HN 0.176 nan 8.290 nan 0.000 0.499 90 K N -1.118 119.157 120.400 -0.209 0.000 2.512 90 K HA 0.823 5.143 4.320 -0.000 0.000 0.263 90 K C -0.689 175.573 176.600 -0.564 0.000 0.966 90 K CA -0.699 55.379 56.287 -0.348 0.000 0.851 90 K CB 2.369 34.636 32.500 -0.389 0.000 1.395 90 K HN 0.595 nan 8.250 nan 0.000 0.440 91 I N 1.891 122.116 120.570 -0.574 0.000 2.465 91 I HA 0.482 4.652 4.170 -0.000 0.000 0.291 91 I C -1.193 174.595 176.117 -0.550 0.000 1.014 91 I CA -0.852 60.141 61.300 -0.512 0.000 1.093 91 I CB 1.018 38.878 38.000 -0.234 0.000 1.267 91 I HN 0.370 nan 8.210 nan 0.000 0.431 92 F N 4.740 124.678 119.950 -0.019 0.000 2.508 92 F HA 0.620 5.147 4.527 -0.000 0.000 0.325 92 F C -0.112 175.675 175.800 -0.021 0.000 1.090 92 F CA -1.173 56.816 58.000 -0.017 0.000 0.945 92 F CB 1.703 40.695 39.000 -0.014 0.000 1.156 92 F HN -0.060 nan 8.300 nan 0.000 0.463 93 V N 4.405 124.425 119.914 0.176 0.000 2.409 93 V HA 0.502 4.622 4.120 -0.000 0.000 0.291 93 V C -0.204 175.934 176.094 0.073 0.000 1.020 93 V CA -0.634 61.717 62.300 0.085 0.000 0.848 93 V CB 1.554 33.403 31.823 0.042 0.000 0.990 93 V HN 0.577 nan 8.190 nan 0.000 0.430 94 I N 6.925 127.527 120.570 0.053 0.000 2.465 94 I HA 0.439 4.609 4.170 -0.000 0.000 0.291 94 I C -2.352 173.776 176.117 0.019 0.000 1.014 94 I CA -2.206 59.112 61.300 0.031 0.000 1.093 94 I CB 3.023 41.041 38.000 0.030 0.000 1.267 94 I HN 0.412 nan 8.210 nan 0.000 0.431 95 P HA 0.085 nan 4.420 nan 0.000 0.271 95 P C -0.780 176.525 177.300 0.008 0.000 1.216 95 P CA -0.046 63.059 63.100 0.009 0.000 0.771 95 P CB 1.148 32.851 31.700 0.005 0.000 0.864 96 V N 4.222 124.141 119.914 0.009 0.000 2.378 96 V HA 0.154 4.274 4.120 -0.000 0.000 0.288 96 V C 1.319 177.418 176.094 0.008 0.000 1.016 96 V CA -0.110 62.195 62.300 0.008 0.000 0.840 96 V CB 1.191 33.020 31.823 0.011 0.000 0.994 96 V HN 0.526 nan 8.190 nan 0.000 0.431 97 E N 3.180 123.384 120.200 0.006 0.000 2.318 97 E HA 0.132 4.482 4.350 -0.000 0.000 0.193 97 E C 0.817 177.420 176.600 0.006 0.000 0.998 97 E CA 0.319 56.722 56.400 0.005 0.000 0.859 97 E CB 0.624 30.326 29.700 0.004 0.000 0.812 97 E HN 0.514 nan 8.360 nan 0.000 0.492 98 R N 0.092 120.596 120.500 0.007 0.000 2.566 98 R HA 0.356 4.696 4.340 -0.000 0.000 0.271 98 R C -2.022 174.283 176.300 0.008 0.000 1.071 98 R CA -0.405 55.699 56.100 0.007 0.000 0.915 98 R CB 1.849 32.153 30.300 0.006 0.000 1.228 98 R HN -0.150 nan 8.270 nan 0.000 0.449 99 V N 4.089 124.009 119.914 0.009 0.000 2.588 99 V HA 0.592 4.712 4.120 -0.000 0.000 0.304 99 V C -0.802 175.298 176.094 0.009 0.000 1.042 99 V CA -0.731 61.575 62.300 0.010 0.000 0.877 99 V CB 1.989 33.819 31.823 0.013 0.000 0.996 99 V HN 0.504 nan 8.190 nan 0.000 0.425 100 V N 4.276 124.196 119.914 0.009 0.000 2.709 100 V HA 0.565 4.685 4.120 -0.000 0.000 0.308 100 V C -0.156 175.943 176.094 0.008 0.000 1.062 100 V CA -0.856 61.448 62.300 0.008 0.000 0.901 100 V CB 2.215 34.042 31.823 0.006 0.000 1.003 100 V HN 0.863 nan 8.190 nan 0.000 0.425 101 R N 2.478 122.982 120.500 0.007 0.000 2.265 101 R HA 0.484 4.824 4.340 -0.000 0.000 0.319 101 R C 0.492 176.796 176.300 0.006 0.000 1.006 101 R CA -0.313 55.791 56.100 0.007 0.000 0.880 101 R CB 1.718 32.023 30.300 0.007 0.000 1.077 101 R HN 0.605 nan 8.270 nan 0.000 0.454 102 V N 5.155 125.072 119.914 0.006 0.000 2.295 102 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 102 V C 2.457 178.553 176.094 0.004 0.000 1.049 102 V CA 2.126 64.429 62.300 0.005 0.000 1.024 102 V CB -0.625 31.201 31.823 0.005 0.000 0.648 102 V HN 0.779 nan 8.190 nan 0.000 0.447 103 R N 0.237 120.740 120.500 0.004 0.000 2.120 103 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 103 R C 2.081 178.383 176.300 0.003 0.000 1.123 103 R CA 2.041 58.143 56.100 0.004 0.000 0.975 103 R CB -0.099 30.204 30.300 0.004 0.000 0.866 103 R HN 0.712 nan 8.270 nan 0.000 0.446 104 T N -4.023 110.533 114.554 0.004 0.000 2.958 104 T HA 0.267 4.617 4.350 -0.000 0.000 0.256 104 T C 0.482 175.184 174.700 0.003 0.000 0.983 104 T CA -0.126 61.976 62.100 0.003 0.000 0.924 104 T CB 0.363 69.234 68.868 0.003 0.000 1.136 104 T HN 0.201 nan 8.240 nan 0.000 0.506 105 K N 1.004 121.406 120.400 0.004 0.000 3.349 105 K HA -0.173 4.147 4.320 -0.000 0.000 0.310 105 K C -0.292 176.310 176.600 0.004 0.000 1.267 105 K CA 0.780 57.070 56.287 0.004 0.000 0.920 105 K CB -1.635 30.867 32.500 0.003 0.000 1.240 105 K HN 0.642 nan 8.250 nan 0.000 0.453 106 E N 1.088 121.290 120.200 0.005 0.000 2.437 106 E HA 0.009 4.359 4.350 -0.000 0.000 0.263 106 E C 0.039 176.643 176.600 0.006 0.000 1.030 106 E CA 0.656 57.059 56.400 0.005 0.000 0.934 106 E CB 0.509 30.212 29.700 0.005 0.000 0.943 106 E HN 0.106 nan 8.360 nan 0.000 0.444 107 E N 0.387 120.591 120.200 0.006 0.000 2.369 107 E HA 0.469 4.819 4.350 -0.000 0.000 0.270 107 E C 0.186 176.791 176.600 0.008 0.000 0.909 107 E CA -0.396 56.008 56.400 0.007 0.000 0.775 107 E CB 2.004 31.708 29.700 0.006 0.000 1.270 107 E HN 0.680 nan 8.360 nan 0.000 0.445 108 G N 1.796 110.602 108.800 0.009 0.000 2.528 108 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.262 108 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.262 108 G C 0.645 175.552 174.900 0.013 0.000 1.200 108 G CA 0.553 45.660 45.100 0.011 0.000 0.951 108 G HN 0.502 nan 8.290 nan 0.000 0.566 109 K N 0.486 120.894 120.400 0.013 0.000 2.147 109 K HA 0.069 4.389 4.320 -0.000 0.000 0.205 109 K C 2.469 179.076 176.600 0.012 0.000 1.049 109 K CA 2.131 58.427 56.287 0.015 0.000 0.936 109 K CB -0.356 32.152 32.500 0.014 0.000 0.722 109 K HN 0.544 nan 8.250 nan 0.000 0.446 110 E N -0.287 119.919 120.200 0.009 0.000 2.085 110 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 110 E C 1.814 178.419 176.600 0.009 0.000 0.994 110 E CA 1.463 57.867 56.400 0.007 0.000 0.801 110 E CB -0.192 29.511 29.700 0.006 0.000 0.743 110 E HN 0.363 nan 8.360 nan 0.000 0.453 111 A N -0.019 122.807 122.820 0.010 0.000 2.015 111 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 111 A C 1.933 179.525 177.584 0.014 0.000 1.163 111 A CA 0.830 52.874 52.037 0.011 0.000 0.646 111 A CB -0.181 18.826 19.000 0.011 0.000 0.806 111 A HN 0.216 nan 8.150 nan 0.000 0.448 112 L N -0.464 120.769 121.223 0.017 0.000 2.529 112 L HA 0.171 4.511 4.340 -0.000 0.000 0.223 112 L C 0.898 177.782 176.870 0.024 0.000 1.113 112 L CA 0.527 55.380 54.840 0.023 0.000 0.861 112 L CB 0.009 42.085 42.059 0.028 0.000 1.012 112 L HN 0.348 nan 8.230 nan 0.000 0.461 113 E N 1.632 121.841 120.200 0.016 0.000 1.932 113 E HA 0.021 4.371 4.350 -0.000 0.000 0.275 113 E C -0.065 176.540 176.600 0.008 0.000 1.159 113 E CA -0.081 56.324 56.400 0.010 0.000 0.905 113 E CB 0.290 29.992 29.700 0.004 0.000 1.059 113 E HN 0.280 nan 8.360 nan 0.000 0.400 114 E N 0.000 120.206 120.200 0.010 0.000 2.725 114 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 114 E CA 0.000 56.406 56.400 0.010 0.000 0.976 114 E CB 0.000 29.708 29.700 0.013 0.000 0.812 114 E HN 0.000 nan 8.360 nan 0.000 0.440