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 3l5t_1_B DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN STFALEH 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.342 177.300 0.070 0.000 1.155 1 P CA 0.000 63.104 63.100 0.007 0.000 0.800 1 P CB 0.000 31.686 31.700 -0.023 0.000 0.726 2 M N 1.239 120.921 119.600 0.137 0.000 2.327 2 M HA 0.603 5.084 4.480 0.001 0.000 0.298 2 M C -1.438 175.025 176.300 0.272 0.000 1.065 2 M CA -0.455 54.945 55.300 0.168 0.000 0.916 2 M CB 2.645 35.313 32.600 0.114 0.000 1.630 2 M HN 0.349 nan 8.290 nan 0.000 0.442 3 F N 4.745 124.736 119.950 0.069 0.000 2.493 3 F HA 0.711 5.239 4.527 0.002 0.000 0.329 3 F C -1.645 174.194 175.800 0.065 0.000 1.126 3 F CA -1.058 56.973 58.000 0.051 0.000 0.937 3 F CB 1.035 40.027 39.000 -0.012 0.000 1.146 3 F HN 0.386 nan 8.300 nan 0.000 0.442 4 I N 7.355 127.537 120.570 -0.646 0.000 2.433 4 I HA 0.429 4.600 4.170 0.001 0.000 0.292 4 I C -0.774 174.863 176.117 -0.800 0.000 1.001 4 I CA -1.058 59.920 61.300 -0.536 0.000 1.119 4 I CB 1.421 39.270 38.000 -0.252 0.000 1.289 4 I HN 0.437 nan 8.210 nan 0.000 0.438 5 V N 3.530 123.107 119.914 -0.561 0.000 2.444 5 V HA 0.616 4.737 4.120 0.001 0.000 0.294 5 V C -0.358 175.618 176.094 -0.197 0.000 1.022 5 V CA -0.657 61.445 62.300 -0.329 0.000 0.850 5 V CB 1.646 33.409 31.823 -0.100 0.000 0.992 5 V HN 0.669 nan 8.190 nan 0.000 0.426 6 N N 2.836 121.453 118.700 -0.138 0.000 2.408 6 N HA 0.618 5.359 4.740 0.001 0.000 0.280 6 N C -0.575 174.919 175.510 -0.027 0.000 1.002 6 N CA -0.201 52.797 53.050 -0.087 0.000 0.907 6 N CB 2.259 40.702 38.487 -0.074 0.000 1.161 6 N HN 0.899 nan 8.380 nan 0.000 0.488 7 T N 0.015 114.559 114.554 -0.016 0.000 2.894 7 T HA 0.181 4.532 4.350 0.001 0.000 0.309 7 T C 0.271 174.969 174.700 -0.003 0.000 1.208 7 T CA -0.717 61.382 62.100 -0.002 0.000 1.016 7 T CB 0.771 69.638 68.868 -0.001 0.000 1.192 7 T HN 0.559 nan 8.240 nan 0.000 0.491 8 N N 2.124 120.824 118.700 -0.001 0.000 2.398 8 N HA 0.053 4.793 4.740 0.001 0.000 0.188 8 N C 0.462 175.964 175.510 -0.012 0.000 1.122 8 N CA 0.010 53.059 53.050 -0.002 0.000 0.866 8 N CB -0.376 38.114 38.487 0.004 0.000 0.970 8 N HN 0.324 nan 8.380 nan 0.000 0.462 9 V N 2.340 122.241 119.914 -0.021 0.000 2.673 9 V HA 0.104 4.225 4.120 0.001 0.000 0.303 9 V C -1.934 174.143 176.094 -0.029 0.000 1.046 9 V CA -0.938 61.342 62.300 -0.034 0.000 1.126 9 V CB 0.464 32.254 31.823 -0.056 0.000 0.934 9 V HN 0.151 nan 8.190 nan 0.000 0.487 10 P HA 0.164 nan 4.420 nan 0.000 0.272 10 P C 0.635 177.922 177.300 -0.022 0.000 1.223 10 P CA -0.315 62.773 63.100 -0.020 0.000 0.784 10 P CB 0.548 32.237 31.700 -0.019 0.000 0.923 11 R N 2.763 123.258 120.500 -0.009 0.000 2.105 11 R HA -0.196 4.145 4.340 0.001 0.000 0.239 11 R C 1.786 178.079 176.300 -0.011 0.000 1.135 11 R CA 1.969 58.067 56.100 -0.003 0.000 0.967 11 R CB -0.864 29.442 30.300 0.011 0.000 0.861 11 R HN 0.540 nan 8.270 nan 0.000 0.442 12 A N -0.308 122.504 122.820 -0.013 0.000 2.070 12 A HA -0.070 4.250 4.320 0.001 0.000 0.220 12 A C 1.931 179.498 177.584 -0.029 0.000 1.159 12 A CA 1.636 53.664 52.037 -0.014 0.000 0.656 12 A CB -0.146 18.847 19.000 -0.011 0.000 0.800 12 A HN 0.392 nan 8.150 nan 0.000 0.453 13 S N -0.731 114.943 115.700 -0.044 0.000 2.558 13 S HA 0.133 4.604 4.470 0.001 0.000 0.217 13 S C 0.466 174.999 174.600 -0.110 0.000 0.975 13 S CA -0.089 58.070 58.200 -0.067 0.000 0.912 13 S CB -0.004 63.154 63.200 -0.069 0.000 0.776 13 S HN 0.236 nan 8.310 nan 0.000 0.526 14 V N 5.474 125.325 119.914 -0.105 0.000 2.439 14 V HA 0.197 4.318 4.120 0.001 0.000 0.271 14 V C -1.888 174.150 176.094 -0.093 0.000 1.040 14 V CA -1.750 60.452 62.300 -0.163 0.000 1.002 14 V CB 0.182 31.959 31.823 -0.078 0.000 1.000 14 V HN 0.226 nan 8.190 nan 0.000 0.477 15 P HA 0.212 nan 4.420 nan 0.000 0.278 15 P C -0.584 176.752 177.300 0.060 0.000 1.238 15 P CA -0.605 62.481 63.100 -0.024 0.000 0.794 15 P CB 0.698 32.378 31.700 -0.033 0.000 0.955 16 D N 1.144 121.577 120.400 0.054 0.000 2.531 16 D HA 0.218 4.858 4.640 0.001 0.000 0.239 16 D C 1.625 177.984 176.300 0.098 0.000 1.144 16 D CA 1.941 55.983 54.000 0.071 0.000 0.869 16 D CB -0.137 40.691 40.800 0.046 0.000 1.160 16 D HN 0.729 nan 8.370 nan 0.000 0.484 17 G N 1.903 110.772 108.800 0.115 0.000 2.179 17 G HA2 -0.345 3.616 3.960 0.001 0.000 0.220 17 G HA3 -0.345 3.616 3.960 0.001 0.000 0.220 17 G C 0.843 175.841 174.900 0.162 0.000 0.990 17 G CA 0.132 45.299 45.100 0.111 0.000 0.646 17 G HN 0.460 nan 8.290 nan 0.000 0.517 18 F N 1.320 121.291 119.950 0.034 0.000 2.102 18 F HA 0.199 4.727 4.527 0.001 0.000 0.298 18 F C 2.538 178.372 175.800 0.057 0.000 1.105 18 F CA 2.062 60.088 58.000 0.044 0.000 1.239 18 F CB -0.460 38.568 39.000 0.048 0.000 0.991 18 F HN 0.187 nan 8.300 nan 0.000 0.474 19 L N -0.795 120.431 121.223 0.006 0.000 2.079 19 L HA -0.250 4.091 4.340 0.001 0.000 0.210 19 L C 2.478 179.300 176.870 -0.080 0.000 1.081 19 L CA 1.531 56.321 54.840 -0.084 0.000 0.752 19 L CB -0.895 41.180 42.059 0.027 0.000 0.896 19 L HN 0.080 nan 8.230 nan 0.000 0.433 20 S N -0.782 114.904 115.700 -0.024 0.000 2.387 20 S HA -0.204 4.267 4.470 0.001 0.000 0.226 20 S C 1.859 176.435 174.600 -0.040 0.000 1.026 20 S CA 1.179 59.368 58.200 -0.018 0.000 0.972 20 S CB -0.091 63.115 63.200 0.010 0.000 0.814 20 S HN 0.427 nan 8.310 nan 0.000 0.477 21 E N 1.181 121.352 120.200 -0.048 0.000 2.072 21 E HA -0.105 4.246 4.350 0.001 0.000 0.191 21 E C 1.942 178.472 176.600 -0.116 0.000 0.985 21 E CA 0.822 57.190 56.400 -0.052 0.000 0.801 21 E CB -0.157 29.543 29.700 -0.001 0.000 0.750 21 E HN 0.404 nan 8.360 nan 0.000 0.452 22 L N 0.399 121.488 121.223 -0.223 0.000 2.012 22 L HA -0.196 4.145 4.340 0.001 0.000 0.210 22 L C 2.683 179.466 176.870 -0.146 0.000 1.073 22 L CA 1.659 56.352 54.840 -0.244 0.000 0.748 22 L CB -0.628 41.240 42.059 -0.317 0.000 0.891 22 L HN 0.228 nan 8.230 nan 0.000 0.431 23 T N -0.925 113.572 114.554 -0.096 0.000 2.684 23 T HA -0.254 4.097 4.350 0.001 0.000 0.267 23 T C 1.911 176.580 174.700 -0.052 0.000 1.036 23 T CA 1.509 63.577 62.100 -0.053 0.000 1.148 23 T CB -0.179 68.672 68.868 -0.028 0.000 0.863 23 T HN 0.390 nan 8.240 nan 0.000 0.436 24 Q N 0.136 119.907 119.800 -0.049 0.000 2.083 24 Q HA -0.035 4.306 4.340 0.001 0.000 0.198 24 Q C 2.695 178.669 176.000 -0.042 0.000 0.969 24 Q CA 0.810 56.592 55.803 -0.035 0.000 0.838 24 Q CB -0.039 28.685 28.738 -0.023 0.000 0.900 24 Q HN 0.356 nan 8.270 nan 0.000 0.436 25 Q N 0.385 120.149 119.800 -0.060 0.000 2.167 25 Q HA -0.051 4.290 4.340 0.001 0.000 0.202 25 Q C 2.103 178.056 176.000 -0.078 0.000 0.970 25 Q CA 0.993 56.759 55.803 -0.060 0.000 0.855 25 Q CB -0.027 28.670 28.738 -0.069 0.000 0.911 25 Q HN 0.418 nan 8.270 nan 0.000 0.438 26 L N -0.113 121.038 121.223 -0.119 0.000 2.109 26 L HA -0.093 4.248 4.340 0.001 0.000 0.207 26 L C 2.373 179.187 176.870 -0.092 0.000 1.086 26 L CA 0.865 55.616 54.840 -0.149 0.000 0.760 26 L CB -0.555 41.392 42.059 -0.188 0.000 0.910 26 L HN 0.095 nan 8.230 nan 0.000 0.437 27 A N -0.280 122.505 122.820 -0.058 0.000 1.883 27 A HA -0.297 4.023 4.320 0.001 0.000 0.217 27 A C 2.204 179.776 177.584 -0.020 0.000 1.186 27 A CA 1.993 54.011 52.037 -0.032 0.000 0.624 27 A CB -0.520 18.470 19.000 -0.017 0.000 0.822 27 A HN 0.384 nan 8.150 nan 0.000 0.444 28 Q N -0.265 119.525 119.800 -0.016 0.000 2.079 28 Q HA 0.003 4.343 4.340 0.001 0.000 0.200 28 Q C 2.055 178.066 176.000 0.018 0.000 0.974 28 Q CA 2.173 57.975 55.803 -0.002 0.000 0.840 28 Q CB -0.594 28.141 28.738 -0.004 0.000 0.898 28 Q HN 0.550 nan 8.270 nan 0.000 0.430 29 A N -0.601 122.236 122.820 0.029 0.000 1.898 29 A HA -0.130 4.191 4.320 0.001 0.000 0.216 29 A C 2.212 179.910 177.584 0.190 0.000 1.181 29 A CA 2.049 54.158 52.037 0.120 0.000 0.620 29 A CB -0.968 18.127 19.000 0.159 0.000 0.819 29 A HN 0.600 nan 8.150 nan 0.000 0.442 30 T N -4.747 109.852 114.554 0.075 0.000 3.057 30 T HA 0.379 4.730 4.350 0.001 0.000 0.254 30 T C 1.466 176.187 174.700 0.034 0.000 1.094 30 T CA 1.139 63.283 62.100 0.073 0.000 1.088 30 T CB -0.003 68.831 68.868 -0.057 0.000 0.934 30 T HN 1.699 nan 8.240 nan 0.000 0.497 31 G N 1.812 110.621 108.800 0.014 0.000 2.155 31 G HA2 -0.230 3.730 3.960 0.001 0.000 0.257 31 G HA3 -0.230 3.730 3.960 0.001 0.000 0.257 31 G C 0.017 174.902 174.900 -0.025 0.000 0.983 31 G CA 0.190 45.288 45.100 -0.003 0.000 0.676 31 G HN 0.616 nan 8.290 nan 0.000 0.528 32 K N 0.747 121.125 120.400 -0.035 0.000 2.098 32 K HA 0.458 4.779 4.320 0.001 0.000 0.261 32 K C -2.293 174.300 176.600 -0.011 0.000 0.987 32 K CA -1.939 54.315 56.287 -0.055 0.000 0.916 32 K CB 1.204 33.652 32.500 -0.086 0.000 1.039 32 K HN 0.107 nan 8.250 nan 0.000 0.455 33 P HA 0.050 nan 4.420 nan 0.000 0.268 33 P C -1.995 175.351 177.300 0.076 0.000 1.204 33 P CA -1.129 62.017 63.100 0.077 0.000 0.768 33 P CB 0.161 31.963 31.700 0.170 0.000 0.842 34 P HA -0.160 nan 4.420 nan 0.000 0.219 34 P C 1.205 178.510 177.300 0.008 0.000 1.146 34 P CA 1.459 64.569 63.100 0.016 0.000 0.808 34 P CB 0.111 31.813 31.700 0.003 0.000 0.779 35 Q N -1.450 118.346 119.800 -0.007 0.000 2.291 35 Q HA -0.126 4.214 4.340 0.001 0.000 0.206 35 Q C 1.319 177.203 176.000 -0.193 0.000 0.976 35 Q CA 1.284 57.027 55.803 -0.101 0.000 0.875 35 Q CB -0.746 27.898 28.738 -0.157 0.000 0.927 35 Q HN 0.413 nan 8.270 nan 0.000 0.450 36 Y N -0.797 119.459 120.300 -0.072 0.000 2.458 36 Y HA 0.163 4.714 4.550 0.001 0.000 0.256 36 Y C 0.066 175.911 175.900 -0.092 0.000 1.159 36 Y CA -0.464 57.560 58.100 -0.127 0.000 1.261 36 Y CB 0.816 39.147 38.460 -0.215 0.000 1.119 36 Y HN -0.013 nan 8.280 nan 0.000 0.524 37 I N 1.194 121.801 120.570 0.061 0.000 2.371 37 I HA 0.359 4.530 4.170 0.001 0.000 0.290 37 I C 0.316 176.459 176.117 0.043 0.000 1.028 37 I CA -0.539 60.785 61.300 0.040 0.000 1.345 37 I CB 0.469 38.477 38.000 0.014 0.000 1.407 37 I HN -0.040 nan 8.210 nan 0.000 0.501 38 A N 7.236 130.095 122.820 0.064 0.000 2.342 38 A HA 0.798 5.119 4.320 0.001 0.000 0.323 38 A C -0.461 177.184 177.584 0.103 0.000 1.125 38 A CA -0.498 51.582 52.037 0.071 0.000 0.785 38 A CB 1.674 20.718 19.000 0.073 0.000 1.221 38 A HN 0.579 nan 8.150 nan 0.000 0.463 39 V N 0.099 120.072 119.914 0.098 0.000 2.876 39 V HA 0.771 4.891 4.120 0.001 0.000 0.312 39 V C -0.669 175.518 176.094 0.156 0.000 1.085 39 V CA -0.532 61.851 62.300 0.137 0.000 0.945 39 V CB 1.555 33.440 31.823 0.104 0.000 1.017 39 V HN 1.084 nan 8.190 nan 0.000 0.428 40 H N 1.946 121.018 119.070 0.003 0.000 3.017 40 H HA 0.751 5.308 4.556 0.001 0.000 0.340 40 H C -2.133 173.181 175.328 -0.024 0.000 1.014 40 H CA -0.605 55.437 56.048 -0.011 0.000 1.341 40 H CB 2.269 32.015 29.762 -0.027 0.000 1.739 40 H HN 0.715 nan 8.280 nan 0.000 0.506 41 V N 6.232 126.254 119.914 0.181 0.000 2.448 41 V HA 0.258 4.379 4.120 0.001 0.000 0.295 41 V C -0.408 175.714 176.094 0.046 0.000 1.025 41 V CA -0.722 61.627 62.300 0.081 0.000 0.859 41 V CB 1.619 33.579 31.823 0.228 0.000 0.988 41 V HN 0.530 nan 8.190 nan 0.000 0.431 42 V N 7.416 127.291 119.914 -0.065 0.000 2.305 42 V HA 0.393 4.514 4.120 0.001 0.000 0.275 42 V C -2.150 173.936 176.094 -0.014 0.000 1.020 42 V CA -1.405 60.868 62.300 -0.046 0.000 0.811 42 V CB 1.440 33.179 31.823 -0.140 0.000 1.031 42 V HN 0.701 nan 8.190 nan 0.000 0.439 43 P HA 0.349 nan 4.420 nan 0.000 0.282 43 P C -0.221 177.081 177.300 0.004 0.000 1.287 43 P CA -0.043 63.061 63.100 0.007 0.000 0.792 43 P CB 0.756 32.462 31.700 0.011 0.000 1.163 44 D N -2.669 117.730 120.400 -0.000 0.000 2.945 44 D HA -0.112 4.528 4.640 0.001 0.000 0.225 44 D C -0.127 176.175 176.300 0.003 0.000 1.158 44 D CA 1.018 55.018 54.000 0.001 0.000 0.805 44 D CB -0.809 39.994 40.800 0.005 0.000 1.098 44 D HN 0.393 nan 8.370 nan 0.000 0.426 45 Q N 0.053 119.854 119.800 0.002 0.000 2.299 45 Q HA 0.381 4.722 4.340 0.001 0.000 0.246 45 Q C 0.361 176.365 176.000 0.007 0.000 0.935 45 Q CA -0.639 55.166 55.803 0.004 0.000 0.887 45 Q CB 1.267 30.006 28.738 0.001 0.000 1.223 45 Q HN 0.239 nan 8.270 nan 0.000 0.439 46 L N 4.737 125.965 121.223 0.009 0.000 2.334 46 L HA 0.281 4.622 4.340 0.001 0.000 0.286 46 L C -0.554 176.326 176.870 0.016 0.000 1.108 46 L CA 0.544 55.390 54.840 0.011 0.000 0.875 46 L CB -0.511 41.554 42.059 0.009 0.000 1.246 46 L HN 0.605 nan 8.230 nan 0.000 0.439 47 M N 3.476 123.089 119.600 0.021 0.000 2.622 47 M HA 0.967 5.448 4.480 0.001 0.000 0.276 47 M C -1.293 175.032 176.300 0.041 0.000 1.265 47 M CA -0.799 54.520 55.300 0.032 0.000 0.850 47 M CB 2.034 34.660 32.600 0.042 0.000 1.720 47 M HN 0.328 nan 8.290 nan 0.000 0.465 48 A N 1.118 123.967 122.820 0.049 0.000 2.475 48 A HA 0.902 5.222 4.320 0.001 0.000 0.301 48 A C -2.219 175.422 177.584 0.096 0.000 1.059 48 A CA -0.517 51.558 52.037 0.063 0.000 0.710 48 A CB 1.800 20.820 19.000 0.032 0.000 1.288 48 A HN 0.807 nan 8.150 nan 0.000 0.408 49 F N 1.390 121.317 119.950 -0.038 0.000 2.507 49 F HA 0.549 5.077 4.527 0.002 0.000 0.328 49 F C 1.035 176.804 175.800 -0.053 0.000 1.136 49 F CA 0.423 58.383 58.000 -0.067 0.000 0.930 49 F CB 1.901 40.829 39.000 -0.120 0.000 1.166 49 F HN 1.456 nan 8.300 nan 0.000 0.436 50 G N 3.118 111.898 108.800 -0.032 0.000 2.168 50 G HA2 -0.019 3.942 3.960 0.001 0.000 0.257 50 G HA3 -0.019 3.942 3.960 0.001 0.000 0.257 50 G C 1.160 176.081 174.900 0.035 0.000 0.997 50 G CA 0.759 45.882 45.100 0.039 0.000 0.708 50 G HN 2.196 nan 8.290 nan 0.000 0.520 51 G N -1.843 106.969 108.800 0.019 0.000 2.199 51 G HA2 0.014 3.975 3.960 0.001 0.000 0.254 51 G HA3 0.014 3.975 3.960 0.001 0.000 0.254 51 G C 0.611 175.531 174.900 0.033 0.000 0.982 51 G CA 1.428 46.540 45.100 0.019 0.000 0.632 51 G HN 2.220 nan 8.290 nan 0.000 0.529 52 S N 0.109 115.842 115.700 0.055 0.000 2.541 52 S HA 0.630 5.101 4.470 0.001 0.000 0.283 52 S C 1.339 175.969 174.600 0.050 0.000 1.196 52 S CA 0.767 58.995 58.200 0.047 0.000 1.062 52 S CB 1.445 64.673 63.200 0.047 0.000 1.009 52 S HN 1.328 nan 8.310 nan 0.000 0.502 53 S N 2.279 117.997 115.700 0.030 0.000 2.614 53 S HA 0.274 4.745 4.470 0.001 0.000 0.230 53 S C 0.135 174.742 174.600 0.013 0.000 0.952 53 S CA -0.504 57.711 58.200 0.025 0.000 0.949 53 S CB -0.250 62.960 63.200 0.016 0.000 0.786 53 S HN 0.677 nan 8.310 nan 0.000 0.478 54 E N 3.302 123.506 120.200 0.007 0.000 2.442 54 E HA 0.256 4.607 4.350 0.001 0.000 0.260 54 E C -2.546 174.041 176.600 -0.021 0.000 1.148 54 E CA -1.901 54.492 56.400 -0.012 0.000 0.976 54 E CB -0.374 29.313 29.700 -0.022 0.000 0.967 54 E HN 0.197 nan 8.360 nan 0.000 0.454 55 P HA -0.030 nan 4.420 nan 0.000 0.264 55 P C -0.633 176.623 177.300 -0.073 0.000 1.183 55 P CA 0.214 63.286 63.100 -0.046 0.000 0.763 55 P CB 0.277 31.945 31.700 -0.052 0.000 0.807 56 C N 1.107 120.373 119.300 -0.055 0.000 3.332 56 C HA 0.952 5.413 4.460 0.001 0.000 0.329 56 C C -1.116 173.858 174.990 -0.027 0.000 1.434 56 C CA -1.060 57.906 59.018 -0.086 0.000 1.314 56 C CB 1.225 28.949 27.740 -0.027 0.000 1.664 56 C HN 0.650 nan 8.230 nan 0.000 0.457 57 A N 0.764 123.574 122.820 -0.015 0.000 2.520 57 A HA 0.836 5.157 4.320 0.001 0.000 0.298 57 A C -1.533 176.107 177.584 0.093 0.000 1.051 57 A CA -0.468 51.590 52.037 0.035 0.000 0.690 57 A CB 1.052 20.075 19.000 0.038 0.000 1.281 57 A HN 1.070 nan 8.150 nan 0.000 0.402 58 L N 1.460 122.733 121.223 0.084 0.000 2.325 58 L HA 0.571 4.912 4.340 0.001 0.000 0.281 58 L C -0.851 176.031 176.870 0.020 0.000 1.004 58 L CA -0.498 54.408 54.840 0.111 0.000 0.823 58 L CB 1.557 43.682 42.059 0.110 0.000 1.236 58 L HN 0.772 nan 8.230 nan 0.000 0.415 59 C N 0.974 120.284 119.300 0.018 0.000 2.779 59 C HA 0.784 5.245 4.460 0.001 0.000 0.314 59 C C 0.066 175.001 174.990 -0.092 0.000 1.231 59 C CA -0.652 58.301 59.018 -0.108 0.000 1.652 59 C CB 2.167 29.891 27.740 -0.027 0.000 2.198 59 C HN 0.789 nan 8.230 nan 0.000 0.483 60 S N 0.926 116.534 115.700 -0.154 0.000 2.538 60 S HA 0.744 5.215 4.470 0.001 0.000 0.288 60 S C -1.324 173.310 174.600 0.056 0.000 1.108 60 S CA -0.412 57.776 58.200 -0.020 0.000 0.971 60 S CB 1.589 64.870 63.200 0.135 0.000 1.041 60 S HN 0.608 nan 8.310 nan 0.000 0.483 61 L N 3.603 124.853 121.223 0.045 0.000 2.343 61 L HA 0.599 4.940 4.340 0.001 0.000 0.278 61 L C -1.552 175.392 176.870 0.122 0.000 0.996 61 L CA -0.169 54.793 54.840 0.203 0.000 0.831 61 L CB 0.810 43.002 42.059 0.222 0.000 1.232 61 L HN 0.715 nan 8.230 nan 0.000 0.413 62 H N 2.630 121.825 119.070 0.209 0.000 2.459 62 H HA 0.791 5.348 4.556 0.001 0.000 0.332 62 H C -0.690 174.697 175.328 0.098 0.000 1.094 62 H CA -0.281 55.874 56.048 0.179 0.000 1.224 62 H CB 1.824 31.638 29.762 0.087 0.000 1.449 62 H HN 0.595 nan 8.280 nan 0.000 0.484 63 S N 2.440 118.252 115.700 0.187 0.000 2.541 63 S HA 0.420 4.891 4.470 0.001 0.000 0.271 63 S C -0.908 173.717 174.600 0.043 0.000 1.133 63 S CA -0.804 57.437 58.200 0.069 0.000 0.876 63 S CB 0.744 63.966 63.200 0.037 0.000 1.105 63 S HN 0.564 nan 8.310 nan 0.000 0.470 64 I N 4.516 125.056 120.570 -0.050 0.000 2.311 64 I HA 0.462 4.632 4.170 0.001 0.000 0.297 64 I C 1.145 177.231 176.117 -0.052 0.000 1.131 64 I CA 0.615 61.877 61.300 -0.063 0.000 1.289 64 I CB -0.394 37.502 38.000 -0.174 0.000 1.446 64 I HN 1.015 nan 8.210 nan 0.000 0.524 65 G N 5.690 114.489 108.800 -0.002 0.000 2.741 65 G HA2 -0.241 3.720 3.960 0.001 0.000 0.222 65 G HA3 -0.241 3.720 3.960 0.001 0.000 0.222 65 G C 0.275 175.191 174.900 0.026 0.000 1.364 65 G CA -0.605 44.496 45.100 0.003 0.000 0.866 65 G HN 0.613 nan 8.290 nan 0.000 0.555 66 K N -2.087 118.330 120.400 0.028 0.000 3.088 66 K HA -0.176 4.144 4.320 0.001 0.000 0.273 66 K C 0.415 177.100 176.600 0.142 0.000 1.111 66 K CA 1.718 58.049 56.287 0.073 0.000 0.803 66 K CB -1.648 30.911 32.500 0.097 0.000 1.226 66 K HN 0.881 nan 8.250 nan 0.000 0.485 67 I N 0.171 120.788 120.570 0.079 0.000 2.465 67 I HA 0.680 4.851 4.170 0.001 0.000 0.291 67 I C 0.916 177.017 176.117 -0.026 0.000 1.014 67 I CA -0.124 61.217 61.300 0.068 0.000 1.093 67 I CB 1.841 39.898 38.000 0.095 0.000 1.267 67 I HN 0.277 nan 8.210 nan 0.000 0.431 68 G N 2.957 111.693 108.800 -0.108 0.000 2.328 68 G HA2 0.395 4.356 3.960 0.001 0.000 0.295 68 G HA3 0.395 4.356 3.960 0.001 0.000 0.295 68 G C 0.381 175.178 174.900 -0.171 0.000 1.413 68 G CA -0.112 44.919 45.100 -0.115 0.000 0.817 68 G HN 0.715 nan 8.290 nan 0.000 0.546 69 G N 0.201 108.924 108.800 -0.128 0.000 2.628 69 G HA2 0.109 4.069 3.960 0.001 0.000 0.217 69 G HA3 0.109 4.069 3.960 0.001 0.000 0.217 69 G C 2.064 176.863 174.900 -0.169 0.000 1.240 69 G CA 2.910 47.933 45.100 -0.128 0.000 0.792 69 G HN 1.714 nan 8.290 nan 0.000 0.593 70 A N -0.130 122.592 122.820 -0.162 0.000 1.930 70 A HA -0.010 4.311 4.320 0.001 0.000 0.217 70 A C 2.376 179.793 177.584 -0.279 0.000 1.175 70 A CA 1.911 53.842 52.037 -0.177 0.000 0.627 70 A CB -0.397 18.520 19.000 -0.138 0.000 0.815 70 A HN 0.506 nan 8.150 nan 0.000 0.443 71 Q N -0.279 119.310 119.800 -0.351 0.000 2.084 71 Q HA -0.166 4.175 4.340 0.001 0.000 0.202 71 Q C 1.719 177.159 176.000 -0.933 0.000 0.978 71 Q CA 1.470 56.900 55.803 -0.623 0.000 0.844 71 Q CB -0.230 28.189 28.738 -0.532 0.000 0.898 71 Q HN 0.609 nan 8.270 nan 0.000 0.426 72 N N 0.529 118.833 118.700 -0.660 0.000 2.244 72 N HA -0.090 4.651 4.740 0.001 0.000 0.183 72 N C 1.504 176.744 175.510 -0.451 0.000 1.016 72 N CA 0.951 53.542 53.050 -0.764 0.000 0.866 72 N CB -0.115 37.914 38.487 -0.764 0.000 0.980 72 N HN 0.188 nan 8.380 nan 0.000 0.430 73 R N 0.008 120.333 120.500 -0.292 0.000 2.092 73 R HA 0.014 4.354 4.340 0.001 0.000 0.231 73 R C 2.212 178.436 176.300 -0.126 0.000 1.119 73 R CA 1.001 57.016 56.100 -0.142 0.000 0.970 73 R CB -0.316 29.917 30.300 -0.111 0.000 0.864 73 R HN 0.135 nan 8.270 nan 0.000 0.440 74 S N -0.114 115.446 115.700 -0.233 0.000 2.355 74 S HA -0.138 4.333 4.470 0.001 0.000 0.222 74 S C 1.708 176.273 174.600 -0.059 0.000 1.031 74 S CA 1.029 59.121 58.200 -0.179 0.000 0.993 74 S CB -0.170 62.866 63.200 -0.274 0.000 0.859 74 S HN 0.274 nan 8.310 nan 0.000 0.453 75 Y N 2.026 122.282 120.300 -0.074 0.000 2.165 75 Y HA -0.020 4.530 4.550 0.001 0.000 0.286 75 Y C 3.047 178.990 175.900 0.073 0.000 1.155 75 Y CA 0.834 58.927 58.100 -0.011 0.000 1.164 75 Y CB -1.263 37.207 38.460 0.017 0.000 0.978 75 Y HN 0.233 nan 8.280 nan 0.000 0.513 76 S N -0.337 115.518 115.700 0.259 0.000 2.368 76 S HA -0.193 4.278 4.470 0.001 0.000 0.225 76 S C 2.084 176.765 174.600 0.134 0.000 1.030 76 S CA 1.396 59.742 58.200 0.244 0.000 0.999 76 S CB -0.200 63.134 63.200 0.224 0.000 0.844 76 S HN 0.430 nan 8.310 nan 0.000 0.459 77 K N 0.761 121.209 120.400 0.081 0.000 2.057 77 K HA -0.088 4.233 4.320 0.001 0.000 0.207 77 K C 2.163 178.794 176.600 0.051 0.000 1.049 77 K CA 1.097 57.414 56.287 0.050 0.000 0.931 77 K CB -0.271 32.241 32.500 0.020 0.000 0.714 77 K HN 0.228 nan 8.250 nan 0.000 0.440 78 L N 1.408 122.666 121.223 0.058 0.000 1.994 78 L HA -0.147 4.194 4.340 0.001 0.000 0.208 78 L C 1.969 178.855 176.870 0.027 0.000 1.071 78 L CA 1.638 56.502 54.840 0.039 0.000 0.745 78 L CB -0.383 41.704 42.059 0.046 0.000 0.892 78 L HN 0.219 nan 8.230 nan 0.000 0.431 79 L N -1.648 119.593 121.223 0.030 0.000 2.072 79 L HA -0.211 4.130 4.340 0.001 0.000 0.205 79 L C 2.602 179.522 176.870 0.084 0.000 1.079 79 L CA 1.085 55.927 54.840 0.004 0.000 0.752 79 L CB -0.723 41.312 42.059 -0.040 0.000 0.906 79 L HN 0.375 nan 8.230 nan 0.000 0.436 80 C N 0.154 119.509 119.300 0.092 0.000 2.425 80 C HA -0.096 4.364 4.460 0.001 0.000 0.277 80 C C 2.912 177.939 174.990 0.061 0.000 1.280 80 C CA 0.906 59.971 59.018 0.079 0.000 1.744 80 C CB -1.486 26.294 27.740 0.066 0.000 1.989 80 C HN 0.708 nan 8.230 nan 0.000 0.491 81 G N 0.223 109.056 108.800 0.054 0.000 2.418 81 G HA2 -0.172 3.789 3.960 0.001 0.000 0.217 81 G HA3 -0.172 3.789 3.960 0.001 0.000 0.217 81 G C 1.564 176.501 174.900 0.061 0.000 1.158 81 G CA 0.614 45.741 45.100 0.044 0.000 0.771 81 G HN 0.525 nan 8.290 nan 0.000 0.545 82 L N -0.186 121.088 121.223 0.085 0.000 2.093 82 L HA 0.070 4.411 4.340 0.001 0.000 0.208 82 L C 2.874 179.858 176.870 0.191 0.000 1.085 82 L CA 0.409 55.335 54.840 0.143 0.000 0.755 82 L CB -0.303 41.845 42.059 0.147 0.000 0.904 82 L HN 0.184 nan 8.230 nan 0.000 0.435 83 L N -0.592 120.735 121.223 0.173 0.000 2.093 83 L HA -0.161 4.180 4.340 0.001 0.000 0.208 83 L C 2.825 179.721 176.870 0.044 0.000 1.085 83 L CA 1.005 55.930 54.840 0.141 0.000 0.755 83 L CB -0.653 41.489 42.059 0.138 0.000 0.904 83 L HN 0.233 nan 8.230 nan 0.000 0.435 84 A N -0.140 122.701 122.820 0.035 0.000 1.873 84 A HA -0.234 4.087 4.320 0.001 0.000 0.215 84 A C 2.268 179.852 177.584 -0.001 0.000 1.186 84 A CA 1.691 53.730 52.037 0.003 0.000 0.616 84 A CB -0.427 18.575 19.000 0.003 0.000 0.823 84 A HN 0.440 nan 8.150 nan 0.000 0.442 85 E N -0.893 119.319 120.200 0.020 0.000 2.072 85 E HA -0.184 4.167 4.350 0.001 0.000 0.191 85 E C 2.142 178.740 176.600 -0.003 0.000 0.985 85 E CA 0.939 57.349 56.400 0.016 0.000 0.801 85 E CB 0.024 29.747 29.700 0.037 0.000 0.750 85 E HN 0.338 nan 8.360 nan 0.000 0.452 86 R N -0.275 120.220 120.500 -0.008 0.000 2.128 86 R HA 0.135 4.476 4.340 0.001 0.000 0.211 86 R C 2.116 178.296 176.300 -0.200 0.000 1.067 86 R CA 0.572 56.616 56.100 -0.094 0.000 1.010 86 R CB -0.085 30.152 30.300 -0.105 0.000 0.922 86 R HN 0.285 nan 8.270 nan 0.000 0.457 87 L N 0.245 121.357 121.223 -0.184 0.000 2.693 87 L HA 0.296 4.636 4.340 0.001 0.000 0.235 87 L C 0.084 176.894 176.870 -0.100 0.000 1.127 87 L CA -0.181 54.549 54.840 -0.184 0.000 0.914 87 L CB 0.278 42.219 42.059 -0.197 0.000 1.193 87 L HN 0.035 nan 8.230 nan 0.000 0.502 88 R N 0.886 121.344 120.500 -0.071 0.000 3.531 88 R HA -0.137 4.204 4.340 0.001 0.000 0.280 88 R C -0.349 175.919 176.300 -0.054 0.000 1.130 88 R CA 0.609 56.677 56.100 -0.052 0.000 0.757 88 R CB -2.271 27.998 30.300 -0.051 0.000 1.218 88 R HN 0.336 nan 8.270 nan 0.000 0.454 89 I N 0.684 121.222 120.570 -0.052 0.000 2.331 89 I HA 0.086 4.257 4.170 0.001 0.000 0.292 89 I C 1.169 177.243 176.117 -0.072 0.000 0.998 89 I CA -0.259 61.001 61.300 -0.065 0.000 1.267 89 I CB 1.748 39.713 38.000 -0.058 0.000 1.386 89 I HN 0.012 nan 8.210 nan 0.000 0.476 90 S N 7.326 122.966 115.700 -0.100 0.000 2.537 90 S HA 0.135 4.606 4.470 0.001 0.000 0.286 90 S C -1.440 173.080 174.600 -0.133 0.000 1.299 90 S CA -0.989 57.148 58.200 -0.106 0.000 1.067 90 S CB 0.823 63.950 63.200 -0.120 0.000 0.864 90 S HN 0.375 nan 8.310 nan 0.000 0.494 91 P HA -0.108 nan 4.420 nan 0.000 0.218 91 P C 0.571 177.793 177.300 -0.130 0.000 1.148 91 P CA 1.059 64.115 63.100 -0.074 0.000 0.822 91 P CB -0.056 31.628 31.700 -0.026 0.000 0.784 92 D N -1.513 118.790 120.400 -0.162 0.000 2.336 92 D HA -0.066 4.575 4.640 0.001 0.000 0.229 92 D C 0.873 176.856 176.300 -0.529 0.000 1.061 92 D CA 0.310 54.185 54.000 -0.209 0.000 0.875 92 D CB -0.573 40.162 40.800 -0.109 0.000 0.904 92 D HN 0.167 nan 8.370 nan 0.000 0.525 93 R N -0.009 120.084 120.500 -0.679 0.000 2.700 93 R HA 0.329 4.670 4.340 0.001 0.000 0.399 93 R C -0.842 174.863 176.300 -0.992 0.000 1.115 93 R CA -0.276 55.022 56.100 -1.337 0.000 1.058 93 R CB 1.449 31.290 30.300 -0.766 0.000 1.389 93 R HN -0.005 nan 8.270 nan 0.000 0.582 94 V N 1.329 120.891 119.914 -0.587 0.000 2.540 94 V HA 0.378 4.499 4.120 0.001 0.000 0.302 94 V C -0.991 175.126 176.094 0.037 0.000 1.035 94 V CA -0.872 61.322 62.300 -0.177 0.000 0.873 94 V CB 1.762 33.564 31.823 -0.035 0.000 0.992 94 V HN 0.085 nan 8.190 nan 0.000 0.428 95 Y N 4.394 124.817 120.300 0.205 0.000 2.377 95 Y HA 0.689 5.239 4.550 0.001 0.000 0.339 95 Y C 0.042 175.976 175.900 0.058 0.000 1.011 95 Y CA -1.675 56.524 58.100 0.164 0.000 1.093 95 Y CB 1.878 40.447 38.460 0.183 0.000 1.201 95 Y HN 0.437 nan 8.280 nan 0.000 0.455 96 I N 4.020 124.686 120.570 0.159 0.000 2.439 96 I HA 0.295 4.466 4.170 0.001 0.000 0.285 96 I C -0.739 175.178 176.117 -0.333 0.000 1.021 96 I CA -0.797 60.443 61.300 -0.100 0.000 1.091 96 I CB 1.254 39.152 38.000 -0.170 0.000 1.242 96 I HN 0.467 nan 8.210 nan 0.000 0.439 97 N N 5.703 124.214 118.700 -0.316 0.000 2.444 97 N HA 0.295 5.036 4.740 0.001 0.000 0.271 97 N C -1.162 173.965 175.510 -0.639 0.000 1.069 97 N CA -0.183 52.609 53.050 -0.430 0.000 0.965 97 N CB 0.923 39.219 38.487 -0.318 0.000 1.092 97 N HN 0.329 nan 8.380 nan 0.000 0.476 98 Y N 1.786 121.874 120.300 -0.354 0.000 2.320 98 Y HA 0.317 4.869 4.550 0.002 0.000 0.334 98 Y C -0.392 175.216 175.900 -0.488 0.000 1.055 98 Y CA -0.474 57.470 58.100 -0.261 0.000 1.143 98 Y CB 0.787 39.205 38.460 -0.070 0.000 1.193 98 Y HN 0.372 nan 8.280 nan 0.000 0.477 99 Y N 1.371 121.662 120.300 -0.014 0.000 2.331 99 Y HA 0.219 4.770 4.550 0.001 0.000 0.334 99 Y C -0.399 175.533 175.900 0.054 0.000 0.960 99 Y CA -1.414 56.668 58.100 -0.030 0.000 1.130 99 Y CB 1.329 39.683 38.460 -0.176 0.000 1.164 99 Y HN 0.503 nan 8.280 nan 0.000 0.458 100 D N 4.457 124.969 120.400 0.188 0.000 2.393 100 D HA 0.163 4.804 4.640 0.001 0.000 0.232 100 D C -0.514 175.876 176.300 0.150 0.000 1.192 100 D CA -0.126 53.958 54.000 0.141 0.000 0.882 100 D CB 0.490 41.343 40.800 0.088 0.000 1.038 100 D HN 0.305 nan 8.370 nan 0.000 0.499 101 M N 2.676 122.367 119.600 0.152 0.000 2.211 101 M HA 0.167 4.648 4.480 0.001 0.000 0.356 101 M C 0.613 176.968 176.300 0.092 0.000 1.216 101 M CA -0.418 54.965 55.300 0.139 0.000 1.134 101 M CB 0.628 33.316 32.600 0.148 0.000 1.564 101 M HN 0.314 nan 8.290 nan 0.000 0.463 102 N N 1.298 120.053 118.700 0.091 0.000 2.518 102 N HA 0.174 4.915 4.740 0.001 0.000 0.266 102 N C 0.660 176.226 175.510 0.094 0.000 1.196 102 N CA 0.214 53.311 53.050 0.078 0.000 0.947 102 N CB 1.354 39.887 38.487 0.076 0.000 1.098 102 N HN 0.735 nan 8.380 nan 0.000 0.450 103 A N 3.821 126.697 122.820 0.092 0.000 1.986 103 A HA -0.152 4.169 4.320 0.001 0.000 0.220 103 A C 2.009 179.706 177.584 0.187 0.000 1.171 103 A CA 2.035 54.160 52.037 0.147 0.000 0.640 103 A CB -0.708 18.371 19.000 0.132 0.000 0.811 103 A HN 0.798 nan 8.150 nan 0.000 0.451 104 A N -0.465 122.434 122.820 0.132 0.000 2.119 104 A HA -0.074 4.247 4.320 0.001 0.000 0.217 104 A C 1.474 179.120 177.584 0.103 0.000 1.153 104 A CA 1.274 53.378 52.037 0.113 0.000 0.692 104 A CB -0.568 18.486 19.000 0.090 0.000 0.799 104 A HN 0.713 nan 8.150 nan 0.000 0.458 105 N N -0.880 117.886 118.700 0.110 0.000 2.238 105 N HA 0.253 4.994 4.740 0.001 0.000 0.222 105 N C -1.098 174.478 175.510 0.110 0.000 1.133 105 N CA -0.176 52.930 53.050 0.093 0.000 0.854 105 N CB 1.146 39.681 38.487 0.080 0.000 1.041 105 N HN 0.139 nan 8.380 nan 0.000 0.510 106 V N 0.952 120.970 119.914 0.172 0.000 2.376 106 V HA 0.498 4.619 4.120 0.001 0.000 0.287 106 V C 0.540 176.769 176.094 0.225 0.000 1.015 106 V CA -0.986 61.451 62.300 0.229 0.000 0.834 106 V CB 1.274 33.306 31.823 0.349 0.000 1.001 106 V HN 0.109 nan 8.190 nan 0.000 0.428 107 G N 3.132 112.018 108.800 0.143 0.000 2.420 107 G HA2 0.547 4.508 3.960 0.001 0.000 0.284 107 G HA3 0.547 4.508 3.960 0.001 0.000 0.284 107 G C -1.491 173.510 174.900 0.169 0.000 1.177 107 G CA -0.333 44.819 45.100 0.087 0.000 0.841 107 G HN 0.842 nan 8.290 nan 0.000 0.527 108 W N 1.708 122.898 121.300 -0.183 0.000 3.901 108 W HA 0.369 5.029 4.660 0.001 0.000 0.274 108 W C -0.111 176.300 176.519 -0.180 0.000 1.278 108 W CA -0.850 56.394 57.345 -0.168 0.000 1.235 108 W CB 0.370 29.679 29.460 -0.251 0.000 1.261 108 W HN 0.839 nan 8.180 nan 0.000 0.546 109 N N 5.066 123.237 118.700 -0.882 0.000 2.725 109 N HA -0.306 4.435 4.740 0.001 0.000 0.251 109 N C 0.234 175.446 175.510 -0.496 0.000 1.031 109 N CA 1.384 53.855 53.050 -0.965 0.000 0.720 109 N CB -0.708 36.682 38.487 -1.828 0.000 0.930 109 N HN 0.747 nan 8.380 nan 0.000 0.543 110 N N -1.972 116.546 118.700 -0.304 0.000 2.965 110 N HA -0.173 4.568 4.740 0.001 0.000 0.232 110 N C -0.321 175.102 175.510 -0.145 0.000 0.913 110 N CA 1.476 54.412 53.050 -0.189 0.000 0.981 110 N CB -1.207 37.172 38.487 -0.179 0.000 1.077 110 N HN 0.595 nan 8.380 nan 0.000 0.589 111 S N -1.873 113.732 115.700 -0.159 0.000 3.341 111 S HA 0.746 5.217 4.470 0.001 0.000 0.326 111 S C -0.418 174.124 174.600 -0.095 0.000 1.178 111 S CA 0.440 58.576 58.200 -0.106 0.000 1.002 111 S CB 1.290 64.428 63.200 -0.102 0.000 1.385 111 S HN 0.385 nan 8.310 nan 0.000 0.710 112 T N -1.082 113.421 114.554 -0.084 0.000 2.724 112 T HA 0.636 4.987 4.350 0.001 0.000 0.274 112 T C -0.246 174.351 174.700 -0.171 0.000 0.984 112 T CA -0.391 61.654 62.100 -0.091 0.000 1.024 112 T CB 0.260 69.146 68.868 0.029 0.000 1.320 112 T HN 0.314 nan 8.240 nan 0.000 0.555 113 F N 0.859 120.882 119.950 0.120 0.000 2.797 113 F HA 0.521 5.049 4.527 0.001 0.000 0.302 113 F C 1.597 177.427 175.800 0.051 0.000 1.130 113 F CA -0.401 57.648 58.000 0.082 0.000 1.387 113 F CB -0.142 38.870 39.000 0.020 0.000 1.107 113 F HN 0.711 nan 8.300 nan 0.000 0.577 114 A N 0.977 123.895 122.820 0.163 0.000 2.621 114 A HA 0.529 4.850 4.320 0.001 0.000 0.329 114 A C 0.538 178.161 177.584 0.066 0.000 1.458 114 A CA -0.206 51.899 52.037 0.113 0.000 1.052 114 A CB -0.478 18.588 19.000 0.110 0.000 1.142 114 A HN 0.457 nan 8.150 nan 0.000 0.523 115 L N 0.951 122.201 121.223 0.045 0.000 2.766 115 L HA 0.188 4.529 4.340 0.001 0.000 0.242 115 L C 1.341 178.181 176.870 -0.049 0.000 1.136 115 L CA 0.092 54.939 54.840 0.012 0.000 0.933 115 L CB 0.165 42.243 42.059 0.032 0.000 1.241 115 L HN 0.513 nan 8.230 nan 0.000 0.522 116 E N -0.831 119.298 120.200 -0.118 0.000 2.140 116 E HA 0.094 4.445 4.350 0.001 0.000 0.191 116 E C 0.429 176.711 176.600 -0.531 0.000 0.973 116 E CA 0.898 57.083 56.400 -0.357 0.000 0.829 116 E CB 0.281 29.677 29.700 -0.507 0.000 0.781 116 E HN 0.337 nan 8.360 nan 0.000 0.466 117 H N 0.000 119.086 119.070 0.027 0.000 2.539 117 H HA 0.000 4.557 4.556 0.001 0.000 0.296 117 H CA 0.000 56.061 56.048 0.021 0.000 1.023 117 H CB 0.000 29.774 29.762 0.021 0.000 1.292 117 H HN 0.000 nan 8.280 nan 0.000 0.496