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 2fcj_1_B DATA FIRST_RESID 2 DATA SEQUENCE RRVEKVIIVE GRSDKQKVAA VLNEPVVIVC TNGTISDARL EELADELEGY DATA SEQUENCE DVYLLADADE AGEKLRRQFR RMFPEAEHLY IDRAYREVAA APIWHLAQVL DATA SEQUENCE LRARFDVRIE SLMRGRGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.303 176.300 0.005 0.000 0.893 2 R CA 0.000 56.102 56.100 0.003 0.000 0.921 2 R CB 0.000 30.304 30.300 0.006 0.000 0.687 3 R N 1.637 122.133 120.500 -0.006 0.000 2.537 3 R HA 0.436 4.767 4.340 -0.014 0.000 0.280 3 R C -0.342 175.959 176.300 0.002 0.000 1.058 3 R CA -0.081 56.012 56.100 -0.011 0.000 1.057 3 R CB 0.962 31.235 30.300 -0.045 0.000 0.973 3 R HN 0.471 nan 8.270 nan 0.000 0.438 4 V N 5.319 125.254 119.914 0.034 0.000 2.408 4 V HA 0.105 4.216 4.120 -0.014 0.000 0.267 4 V C 0.453 176.600 176.094 0.088 0.000 1.047 4 V CA 0.250 62.603 62.300 0.087 0.000 0.937 4 V CB 1.192 33.097 31.823 0.137 0.000 0.999 4 V HN 0.938 nan 8.190 nan 0.000 0.472 5 E N 2.859 123.099 120.200 0.067 0.000 2.641 5 E HA 0.209 4.551 4.350 -0.014 0.000 0.224 5 E C -0.139 176.590 176.600 0.215 0.000 0.951 5 E CA -0.208 56.169 56.400 -0.039 0.000 1.102 5 E CB 0.922 30.550 29.700 -0.120 0.000 1.091 5 E HN 0.597 nan 8.360 nan 0.000 0.507 6 K N 1.328 121.902 120.400 0.290 0.000 2.164 6 K HA 0.547 4.859 4.320 -0.014 0.000 0.258 6 K C -0.804 176.026 176.600 0.383 0.000 0.951 6 K CA -0.613 55.886 56.287 0.354 0.000 0.844 6 K CB 2.837 35.509 32.500 0.288 0.000 1.099 6 K HN -0.204 nan 8.250 nan 0.000 0.435 7 V N 3.938 124.087 119.914 0.391 0.000 2.638 7 V HA 0.438 4.550 4.120 -0.014 0.000 0.306 7 V C -0.577 175.682 176.094 0.274 0.000 1.052 7 V CA -0.836 61.611 62.300 0.245 0.000 0.885 7 V CB 1.689 33.600 31.823 0.146 0.000 0.999 7 V HN 0.650 nan 8.190 nan 0.000 0.424 8 I N 5.243 125.887 120.570 0.122 0.000 2.378 8 I HA 0.504 4.665 4.170 -0.014 0.000 0.291 8 I C -0.595 175.508 176.117 -0.023 0.000 0.992 8 I CA -0.407 60.907 61.300 0.023 0.000 1.154 8 I CB 1.794 39.701 38.000 -0.155 0.000 1.315 8 I HN 0.435 nan 8.210 nan 0.000 0.448 9 I N 7.207 127.743 120.570 -0.057 0.000 2.336 9 I HA 0.431 4.592 4.170 -0.014 0.000 0.292 9 I C -0.096 175.937 176.117 -0.140 0.000 0.991 9 I CA -0.722 60.536 61.300 -0.070 0.000 1.227 9 I CB 1.524 39.504 38.000 -0.034 0.000 1.366 9 I HN 0.317 nan 8.210 nan 0.000 0.466 10 V N 1.825 121.681 119.914 -0.098 0.000 3.126 10 V HA 0.500 4.612 4.120 -0.014 0.000 0.314 10 V C 0.339 176.393 176.094 -0.067 0.000 1.138 10 V CA -0.563 61.672 62.300 -0.107 0.000 1.034 10 V CB 1.907 33.670 31.823 -0.100 0.000 1.075 10 V HN 0.761 nan 8.190 nan 0.000 0.442 11 E N 1.378 121.541 120.200 -0.063 0.000 2.190 11 E HA 0.320 4.661 4.350 -0.014 0.000 0.191 11 E C 0.864 177.452 176.600 -0.021 0.000 0.978 11 E CA 0.943 57.325 56.400 -0.031 0.000 0.839 11 E CB 0.432 30.115 29.700 -0.029 0.000 0.787 11 E HN 0.962 nan 8.360 nan 0.000 0.473 12 G N -0.497 108.284 108.800 -0.031 0.000 2.574 12 G HA2 0.284 4.236 3.960 -0.014 0.000 0.299 12 G HA3 0.284 4.236 3.960 -0.014 0.000 0.299 12 G C -0.117 174.765 174.900 -0.030 0.000 1.298 12 G CA -0.632 44.453 45.100 -0.025 0.000 0.952 12 G HN -0.100 nan 8.290 nan 0.000 0.477 13 R N 0.009 120.495 120.500 -0.024 0.000 2.092 13 R HA -0.093 4.238 4.340 -0.014 0.000 0.231 13 R C 2.880 179.160 176.300 -0.032 0.000 1.119 13 R CA 1.827 57.911 56.100 -0.026 0.000 0.970 13 R CB -0.133 30.155 30.300 -0.019 0.000 0.864 13 R HN 0.581 nan 8.270 nan 0.000 0.440 14 S N 0.984 116.664 115.700 -0.033 0.000 2.402 14 S HA -0.132 4.330 4.470 -0.014 0.000 0.229 14 S C 1.307 175.876 174.600 -0.051 0.000 1.021 14 S CA 1.252 59.429 58.200 -0.038 0.000 0.974 14 S CB -0.164 63.015 63.200 -0.034 0.000 0.800 14 S HN 0.175 nan 8.310 nan 0.000 0.484 15 D N 2.241 122.607 120.400 -0.056 0.000 2.104 15 D HA -0.119 4.513 4.640 -0.014 0.000 0.194 15 D C 1.869 178.120 176.300 -0.082 0.000 0.994 15 D CA 1.529 55.485 54.000 -0.074 0.000 0.830 15 D CB -0.389 40.366 40.800 -0.076 0.000 0.959 15 D HN 0.600 nan 8.370 nan 0.000 0.452 16 K N 0.708 121.067 120.400 -0.068 0.000 2.032 16 K HA -0.200 4.111 4.320 -0.014 0.000 0.209 16 K C 2.109 178.669 176.600 -0.066 0.000 1.048 16 K CA 1.314 57.560 56.287 -0.068 0.000 0.927 16 K CB 0.026 32.496 32.500 -0.050 0.000 0.712 16 K HN 0.096 nan 8.250 nan 0.000 0.441 17 Q N 0.305 120.072 119.800 -0.055 0.000 2.084 17 Q HA -0.148 4.183 4.340 -0.014 0.000 0.202 17 Q C 2.091 178.054 176.000 -0.061 0.000 0.978 17 Q CA 1.722 57.495 55.803 -0.050 0.000 0.844 17 Q CB -0.003 28.711 28.738 -0.040 0.000 0.898 17 Q HN 0.285 nan 8.270 nan 0.000 0.426 18 K N 0.056 120.413 120.400 -0.072 0.000 2.025 18 K HA -0.101 4.210 4.320 -0.014 0.000 0.207 18 K C 2.147 178.685 176.600 -0.103 0.000 1.049 18 K CA 1.236 57.473 56.287 -0.084 0.000 0.933 18 K CB -0.110 32.334 32.500 -0.093 0.000 0.714 18 K HN 0.020 nan 8.250 nan 0.000 0.438 19 V N 1.568 121.409 119.914 -0.122 0.000 2.287 19 V HA -0.287 3.824 4.120 -0.014 0.000 0.248 19 V C 2.372 178.386 176.094 -0.133 0.000 1.053 19 V CA 2.127 64.332 62.300 -0.158 0.000 1.027 19 V CB -0.717 30.993 31.823 -0.188 0.000 0.646 19 V HN 0.375 nan 8.190 nan 0.000 0.447 20 A N -0.157 122.604 122.820 -0.098 0.000 1.933 20 A HA -0.113 4.198 4.320 -0.014 0.000 0.218 20 A C 2.351 179.899 177.584 -0.059 0.000 1.175 20 A CA 2.027 54.021 52.037 -0.072 0.000 0.628 20 A CB -0.668 18.301 19.000 -0.052 0.000 0.814 20 A HN 0.603 nan 8.150 nan 0.000 0.444 21 A N -0.964 121.820 122.820 -0.060 0.000 2.066 21 A HA 0.162 4.473 4.320 -0.014 0.000 0.218 21 A C 2.044 179.600 177.584 -0.046 0.000 1.157 21 A CA 1.512 53.522 52.037 -0.046 0.000 0.670 21 A CB -0.399 18.575 19.000 -0.043 0.000 0.804 21 A HN 0.351 nan 8.150 nan 0.000 0.453 22 V N -0.087 119.788 119.914 -0.066 0.000 2.725 22 V HA 0.079 4.190 4.120 -0.014 0.000 0.247 22 V C 1.113 177.176 176.094 -0.052 0.000 1.058 22 V CA 0.296 62.559 62.300 -0.062 0.000 1.080 22 V CB -0.525 31.242 31.823 -0.094 0.000 0.713 22 V HN 0.442 nan 8.190 nan 0.000 0.465 23 L N 1.127 122.311 121.223 -0.065 0.000 2.461 23 L HA 0.114 4.446 4.340 -0.014 0.000 0.272 23 L C 0.928 177.795 176.870 -0.005 0.000 1.197 23 L CA 0.385 55.201 54.840 -0.039 0.000 0.836 23 L CB 0.047 42.074 42.059 -0.054 0.000 1.105 23 L HN 0.162 nan 8.230 nan 0.000 0.477 24 N N 0.948 119.660 118.700 0.020 0.000 2.291 24 N HA 0.088 4.820 4.740 -0.014 0.000 0.244 24 N C -0.972 174.558 175.510 0.034 0.000 1.216 24 N CA -0.238 52.825 53.050 0.022 0.000 0.879 24 N CB 0.574 39.073 38.487 0.021 0.000 1.167 24 N HN 0.729 nan 8.380 nan 0.000 0.515 25 E N -1.052 119.178 120.200 0.050 0.000 2.408 25 E HA 0.533 4.874 4.350 -0.014 0.000 0.275 25 E C -2.870 173.768 176.600 0.064 0.000 0.935 25 E CA -2.067 54.367 56.400 0.057 0.000 0.775 25 E CB 1.227 30.968 29.700 0.068 0.000 1.277 25 E HN -0.108 nan 8.360 nan 0.000 0.455 26 P HA 0.154 nan 4.420 nan 0.000 0.268 26 P C -0.839 176.521 177.300 0.100 0.000 1.204 26 P CA -0.283 62.856 63.100 0.065 0.000 0.768 26 P CB 0.784 32.520 31.700 0.060 0.000 0.842 27 V N 3.170 123.140 119.914 0.093 0.000 2.851 27 V HA 0.141 4.253 4.120 -0.014 0.000 0.307 27 V C -0.088 176.058 176.094 0.086 0.000 1.129 27 V CA -0.901 61.476 62.300 0.129 0.000 0.932 27 V CB 2.561 34.461 31.823 0.128 0.000 1.024 27 V HN 0.229 nan 8.190 nan 0.000 0.426 28 V N 5.532 125.508 119.914 0.103 0.000 2.470 28 V HA 0.332 4.443 4.120 -0.014 0.000 0.276 28 V C 0.004 176.112 176.094 0.023 0.000 1.040 28 V CA 0.190 62.516 62.300 0.043 0.000 1.008 28 V CB 0.691 32.512 31.823 -0.003 0.000 0.990 28 V HN 0.606 nan 8.190 nan 0.000 0.477 29 I N 5.695 126.262 120.570 -0.004 0.000 2.355 29 I HA 0.412 4.574 4.170 -0.014 0.000 0.288 29 I C -0.431 175.674 176.117 -0.019 0.000 0.999 29 I CA -0.592 60.694 61.300 -0.023 0.000 1.163 29 I CB 1.760 39.732 38.000 -0.047 0.000 1.316 29 I HN 0.270 nan 8.210 nan 0.000 0.454 30 V N 5.532 125.439 119.914 -0.011 0.000 2.435 30 V HA 0.303 4.415 4.120 -0.014 0.000 0.290 30 V C -0.199 175.895 176.094 -0.000 0.000 1.030 30 V CA -0.485 61.816 62.300 0.002 0.000 0.881 30 V CB 1.706 33.547 31.823 0.029 0.000 0.983 30 V HN 0.796 nan 8.190 nan 0.000 0.445 31 C N 3.584 122.884 119.300 -0.000 0.000 2.295 31 C HA 0.358 4.809 4.460 -0.014 0.000 0.331 31 C C 1.893 176.894 174.990 0.018 0.000 1.280 31 C CA -0.040 58.977 59.018 -0.002 0.000 1.746 31 C CB 0.990 28.724 27.740 -0.010 0.000 2.328 31 C HN 1.036 nan 8.230 nan 0.000 0.521 32 T N -0.498 114.074 114.554 0.030 0.000 3.085 32 T HA -0.062 4.279 4.350 -0.014 0.000 0.263 32 T C 0.764 175.483 174.700 0.032 0.000 1.127 32 T CA 0.608 62.739 62.100 0.051 0.000 1.103 32 T CB -0.359 68.559 68.868 0.083 0.000 0.921 32 T HN 0.777 nan 8.240 nan 0.000 0.510 33 N N 1.928 120.637 118.700 0.016 0.000 2.738 33 N HA -0.159 4.573 4.740 -0.014 0.000 0.249 33 N C 0.784 176.303 175.510 0.014 0.000 1.047 33 N CA 1.131 54.187 53.050 0.010 0.000 0.707 33 N CB -1.621 36.871 38.487 0.009 0.000 0.937 33 N HN 1.078 nan 8.380 nan 0.000 0.545 34 G N -1.110 107.700 108.800 0.016 0.000 2.513 34 G HA2 -0.279 3.673 3.960 -0.014 0.000 0.227 34 G HA3 -0.279 3.673 3.960 -0.014 0.000 0.227 34 G C -0.029 174.892 174.900 0.035 0.000 1.176 34 G CA 0.407 45.519 45.100 0.020 0.000 0.967 34 G HN 1.005 nan 8.290 nan 0.000 0.587 35 T N -0.596 113.979 114.554 0.035 0.000 2.898 35 T HA 0.588 4.930 4.350 -0.014 0.000 0.301 35 T C 0.309 175.038 174.700 0.049 0.000 1.049 35 T CA 0.596 62.724 62.100 0.046 0.000 1.095 35 T CB 1.830 70.721 68.868 0.038 0.000 0.976 35 T HN 1.582 nan 8.240 nan 0.000 0.539 36 I N 1.089 121.696 120.570 0.062 0.000 2.769 36 I HA 0.485 4.646 4.170 -0.014 0.000 0.298 36 I C 0.014 176.152 176.117 0.035 0.000 1.128 36 I CA -0.828 60.502 61.300 0.051 0.000 1.031 36 I CB 2.256 40.301 38.000 0.075 0.000 1.235 36 I HN 1.014 nan 8.210 nan 0.000 0.423 37 S N 3.501 119.209 115.700 0.014 0.000 2.603 37 S HA 0.207 4.668 4.470 -0.014 0.000 0.268 37 S C 0.479 175.069 174.600 -0.016 0.000 1.317 37 S CA -0.362 57.839 58.200 0.002 0.000 1.012 37 S CB 1.353 64.551 63.200 -0.004 0.000 0.926 37 S HN 0.685 nan 8.310 nan 0.000 0.539 38 D N 1.797 122.187 120.400 -0.018 0.000 2.123 38 D HA -0.047 4.584 4.640 -0.014 0.000 0.196 38 D C 2.202 178.469 176.300 -0.056 0.000 0.992 38 D CA 1.870 55.847 54.000 -0.037 0.000 0.833 38 D CB -0.791 39.995 40.800 -0.024 0.000 0.954 38 D HN 0.720 nan 8.370 nan 0.000 0.455 39 A N 0.647 123.441 122.820 -0.043 0.000 1.877 39 A HA -0.197 4.114 4.320 -0.014 0.000 0.216 39 A C 2.207 179.754 177.584 -0.062 0.000 1.186 39 A CA 1.958 53.965 52.037 -0.049 0.000 0.620 39 A CB -0.490 18.489 19.000 -0.034 0.000 0.822 39 A HN 0.111 nan 8.150 nan 0.000 0.443 40 R N -0.714 119.756 120.500 -0.050 0.000 2.096 40 R HA -0.067 4.265 4.340 -0.014 0.000 0.235 40 R C 1.855 178.106 176.300 -0.082 0.000 1.127 40 R CA 1.473 57.542 56.100 -0.052 0.000 0.968 40 R CB -0.664 29.619 30.300 -0.027 0.000 0.861 40 R HN 0.425 nan 8.270 nan 0.000 0.440 41 L N 0.899 122.061 121.223 -0.101 0.000 2.056 41 L HA -0.041 4.290 4.340 -0.014 0.000 0.207 41 L C 2.072 178.794 176.870 -0.246 0.000 1.078 41 L CA 2.077 56.813 54.840 -0.174 0.000 0.749 41 L CB -0.737 41.195 42.059 -0.212 0.000 0.901 41 L HN 0.387 nan 8.230 nan 0.000 0.433 42 E N -0.512 119.570 120.200 -0.197 0.000 2.085 42 E HA -0.262 4.079 4.350 -0.014 0.000 0.194 42 E C 1.952 178.422 176.600 -0.216 0.000 0.994 42 E CA 1.631 57.903 56.400 -0.213 0.000 0.801 42 E CB -0.073 29.545 29.700 -0.138 0.000 0.743 42 E HN 0.649 nan 8.360 nan 0.000 0.453 43 E N 0.215 120.321 120.200 -0.155 0.000 2.077 43 E HA -0.206 4.135 4.350 -0.014 0.000 0.193 43 E C 2.195 178.701 176.600 -0.156 0.000 0.989 43 E CA 0.958 57.280 56.400 -0.130 0.000 0.800 43 E CB -0.153 29.496 29.700 -0.086 0.000 0.746 43 E HN 0.214 nan 8.360 nan 0.000 0.452 44 L N 1.283 122.407 121.223 -0.165 0.000 2.012 44 L HA -0.191 4.141 4.340 -0.014 0.000 0.210 44 L C 2.264 178.958 176.870 -0.293 0.000 1.073 44 L CA 2.183 56.930 54.840 -0.154 0.000 0.748 44 L CB -0.760 41.252 42.059 -0.077 0.000 0.891 44 L HN 0.060 nan 8.230 nan 0.000 0.431 45 A N -0.820 121.634 122.820 -0.610 0.000 1.908 45 A HA -0.260 4.051 4.320 -0.014 0.000 0.218 45 A C 2.008 179.293 177.584 -0.498 0.000 1.181 45 A CA 2.084 53.456 52.037 -1.108 0.000 0.627 45 A CB -0.956 17.197 19.000 -1.411 0.000 0.818 45 A HN 0.565 nan 8.150 nan 0.000 0.445 46 D N -0.368 119.844 120.400 -0.312 0.000 2.144 46 D HA -0.092 4.539 4.640 -0.014 0.000 0.200 46 D C 1.803 178.043 176.300 -0.100 0.000 0.978 46 D CA 1.267 55.166 54.000 -0.169 0.000 0.833 46 D CB -0.348 40.375 40.800 -0.128 0.000 0.961 46 D HN 0.667 nan 8.370 nan 0.000 0.470 47 E N -0.328 119.810 120.200 -0.104 0.000 2.427 47 E HA 0.031 4.372 4.350 -0.014 0.000 0.196 47 E C 1.216 177.802 176.600 -0.023 0.000 1.028 47 E CA 0.184 56.553 56.400 -0.053 0.000 0.864 47 E CB 0.249 29.914 29.700 -0.060 0.000 0.813 47 E HN 0.288 nan 8.360 nan 0.000 0.514 48 L N 0.913 122.125 121.223 -0.019 0.000 2.818 48 L HA 0.180 4.511 4.340 -0.014 0.000 0.243 48 L C 0.283 177.286 176.870 0.222 0.000 1.185 48 L CA -0.373 54.514 54.840 0.078 0.000 0.988 48 L CB 0.286 42.417 42.059 0.120 0.000 1.292 48 L HN -0.066 nan 8.230 nan 0.000 0.519 49 E N 1.053 121.330 120.200 0.129 0.000 2.465 49 E HA 0.208 4.549 4.350 -0.014 0.000 0.260 49 E C 1.157 177.868 176.600 0.186 0.000 0.980 49 E CA 1.268 57.743 56.400 0.126 0.000 0.927 49 E CB 0.389 30.121 29.700 0.053 0.000 0.934 49 E HN 0.336 nan 8.360 nan 0.000 0.459 50 G N 2.875 111.750 108.800 0.124 0.000 2.132 50 G HA2 -0.275 3.676 3.960 -0.014 0.000 0.234 50 G HA3 -0.275 3.676 3.960 -0.014 0.000 0.234 50 G C -0.543 174.273 174.900 -0.140 0.000 0.989 50 G CA 0.143 45.243 45.100 0.001 0.000 0.676 50 G HN 0.438 nan 8.290 nan 0.000 0.522 51 Y N 0.006 120.343 120.300 0.063 0.000 2.536 51 Y HA 0.541 5.082 4.550 -0.015 0.000 0.347 51 Y C -0.258 175.681 175.900 0.065 0.000 1.000 51 Y CA -1.114 57.032 58.100 0.075 0.000 1.051 51 Y CB 1.639 40.160 38.460 0.100 0.000 1.259 51 Y HN -0.022 nan 8.280 nan 0.000 0.468 52 D N 2.342 122.861 120.400 0.199 0.000 2.365 52 D HA 0.311 4.942 4.640 -0.014 0.000 0.237 52 D C -0.839 175.511 176.300 0.082 0.000 1.190 52 D CA 0.190 54.241 54.000 0.086 0.000 0.867 52 D CB 1.101 41.965 40.800 0.107 0.000 1.050 52 D HN 0.113 nan 8.370 nan 0.000 0.491 53 V N 3.381 123.215 119.914 -0.134 0.000 2.547 53 V HA 0.429 4.540 4.120 -0.014 0.000 0.299 53 V C -0.601 175.210 176.094 -0.472 0.000 1.040 53 V CA -0.731 61.501 62.300 -0.114 0.000 0.913 53 V CB 1.120 32.893 31.823 -0.084 0.000 0.992 53 V HN 0.342 nan 8.190 nan 0.000 0.449 54 Y N 3.536 123.790 120.300 -0.077 0.000 2.477 54 Y HA 0.667 5.209 4.550 -0.013 0.000 0.347 54 Y C -0.476 175.248 175.900 -0.294 0.000 0.981 54 Y CA -0.875 57.140 58.100 -0.143 0.000 1.033 54 Y CB 2.075 40.546 38.460 0.019 0.000 1.245 54 Y HN 0.507 nan 8.280 nan 0.000 0.455 55 L N 4.705 125.711 121.223 -0.362 0.000 2.280 55 L HA 0.594 4.925 4.340 -0.014 0.000 0.287 55 L C -1.612 174.995 176.870 -0.439 0.000 1.023 55 L CA -0.740 53.756 54.840 -0.573 0.000 0.819 55 L CB 1.076 42.471 42.059 -1.108 0.000 1.212 55 L HN 0.624 nan 8.230 nan 0.000 0.420 56 L N 5.941 126.968 121.223 -0.327 0.000 2.313 56 L HA 0.841 5.172 4.340 -0.014 0.000 0.273 56 L C -0.373 176.360 176.870 -0.229 0.000 1.028 56 L CA 0.005 54.686 54.840 -0.265 0.000 0.871 56 L CB 0.721 42.649 42.059 -0.218 0.000 1.242 56 L HN 0.757 nan 8.230 nan 0.000 0.434 57 A N 3.032 125.717 122.820 -0.224 0.000 2.311 57 A HA 0.676 4.987 4.320 -0.014 0.000 0.334 57 A C -0.453 177.090 177.584 -0.069 0.000 1.139 57 A CA -0.782 51.166 52.037 -0.148 0.000 0.830 57 A CB 0.564 19.471 19.000 -0.155 0.000 1.234 57 A HN 0.624 nan 8.150 nan 0.000 0.483 58 D N 0.236 120.615 120.400 -0.035 0.000 2.354 58 D HA 0.311 4.943 4.640 -0.014 0.000 0.238 58 D C 0.928 177.249 176.300 0.035 0.000 1.250 58 D CA 0.869 54.872 54.000 0.004 0.000 0.911 58 D CB 0.795 41.598 40.800 0.004 0.000 1.163 58 D HN 0.551 nan 8.370 nan 0.000 0.456 59 A N 0.752 123.605 122.820 0.055 0.000 2.379 59 A HA 0.079 4.391 4.320 -0.014 0.000 0.236 59 A C 0.245 177.858 177.584 0.050 0.000 1.272 59 A CA -0.151 51.929 52.037 0.072 0.000 0.886 59 A CB -0.274 18.772 19.000 0.078 0.000 0.962 59 A HN 0.526 nan 8.150 nan 0.000 0.504 60 D N -1.137 119.285 120.400 0.038 0.000 2.539 60 D HA 0.229 4.860 4.640 -0.014 0.000 0.276 60 D C 0.727 177.045 176.300 0.031 0.000 1.206 60 D CA -0.476 53.541 54.000 0.029 0.000 1.081 60 D CB 0.053 40.866 40.800 0.022 0.000 1.142 60 D HN 0.150 nan 8.370 nan 0.000 0.595 61 E N -0.463 119.753 120.200 0.026 0.000 2.058 61 E HA -0.219 4.122 4.350 -0.014 0.000 0.194 61 E C 1.990 178.609 176.600 0.032 0.000 0.997 61 E CA 1.664 58.081 56.400 0.028 0.000 0.801 61 E CB -0.331 29.383 29.700 0.023 0.000 0.746 61 E HN 0.532 nan 8.360 nan 0.000 0.450 62 A N 1.289 124.125 122.820 0.028 0.000 1.902 62 A HA -0.095 4.217 4.320 -0.014 0.000 0.217 62 A C 2.472 180.075 177.584 0.032 0.000 1.181 62 A CA 1.720 53.775 52.037 0.029 0.000 0.623 62 A CB -1.236 17.778 19.000 0.022 0.000 0.818 62 A HN 0.359 nan 8.150 nan 0.000 0.443 63 G N -0.575 108.240 108.800 0.025 0.000 2.421 63 G HA2 -0.219 3.732 3.960 -0.014 0.000 0.216 63 G HA3 -0.219 3.732 3.960 -0.014 0.000 0.216 63 G C 1.442 176.366 174.900 0.040 0.000 1.171 63 G CA 0.996 46.106 45.100 0.017 0.000 0.775 63 G HN 0.463 nan 8.290 nan 0.000 0.543 64 E N 0.777 121.010 120.200 0.056 0.000 2.077 64 E HA -0.090 4.251 4.350 -0.014 0.000 0.193 64 E C 2.553 179.199 176.600 0.077 0.000 0.989 64 E CA 0.852 57.296 56.400 0.073 0.000 0.800 64 E CB -0.198 29.540 29.700 0.063 0.000 0.746 64 E HN 0.451 nan 8.360 nan 0.000 0.452 65 K N 0.439 120.879 120.400 0.067 0.000 2.063 65 K HA -0.158 4.153 4.320 -0.014 0.000 0.208 65 K C 2.232 178.898 176.600 0.109 0.000 1.048 65 K CA 0.866 57.198 56.287 0.076 0.000 0.928 65 K CB -0.247 32.290 32.500 0.061 0.000 0.713 65 K HN 0.000 nan 8.250 nan 0.000 0.442 66 L N 1.643 122.930 121.223 0.106 0.000 2.046 66 L HA -0.161 4.170 4.340 -0.014 0.000 0.208 66 L C 2.136 179.137 176.870 0.219 0.000 1.077 66 L CA 1.583 56.517 54.840 0.157 0.000 0.747 66 L CB -0.212 41.892 42.059 0.076 0.000 0.896 66 L HN 0.042 nan 8.230 nan 0.000 0.432 67 R N -0.936 119.652 120.500 0.147 0.000 2.081 67 R HA -0.119 4.212 4.340 -0.014 0.000 0.235 67 R C 2.358 178.827 176.300 0.281 0.000 1.131 67 R CA 1.527 57.781 56.100 0.256 0.000 0.960 67 R CB -0.362 30.072 30.300 0.223 0.000 0.856 67 R HN 0.387 nan 8.270 nan 0.000 0.436 68 R N 0.472 121.078 120.500 0.177 0.000 2.096 68 R HA -0.172 4.160 4.340 -0.014 0.000 0.235 68 R C 2.371 178.770 176.300 0.165 0.000 1.127 68 R CA 1.350 57.530 56.100 0.134 0.000 0.968 68 R CB -0.217 30.137 30.300 0.090 0.000 0.861 68 R HN 0.357 nan 8.270 nan 0.000 0.440 69 Q N -0.086 119.834 119.800 0.200 0.000 2.050 69 Q HA -0.171 4.161 4.340 -0.014 0.000 0.202 69 Q C 1.707 177.838 176.000 0.217 0.000 0.980 69 Q CA 1.530 57.443 55.803 0.182 0.000 0.840 69 Q CB -0.029 28.820 28.738 0.186 0.000 0.898 69 Q HN 0.201 nan 8.270 nan 0.000 0.424 70 F N 0.632 120.663 119.950 0.136 0.000 2.171 70 F HA -0.134 4.385 4.527 -0.013 0.000 0.300 70 F C 2.379 178.295 175.800 0.193 0.000 1.090 70 F CA 1.286 59.388 58.000 0.171 0.000 1.293 70 F CB -0.103 38.961 39.000 0.105 0.000 1.013 70 F HN 0.041 nan 8.300 nan 0.000 0.486 71 R N -0.261 120.441 120.500 0.336 0.000 2.120 71 R HA -0.132 4.199 4.340 -0.014 0.000 0.234 71 R C 2.222 178.603 176.300 0.136 0.000 1.123 71 R CA 1.302 57.520 56.100 0.196 0.000 0.975 71 R CB -0.273 30.082 30.300 0.091 0.000 0.866 71 R HN 0.307 nan 8.270 nan 0.000 0.446 72 R N -0.623 119.947 120.500 0.116 0.000 2.080 72 R HA 0.103 4.434 4.340 -0.014 0.000 0.222 72 R C 1.859 178.190 176.300 0.052 0.000 1.107 72 R CA 0.854 56.996 56.100 0.070 0.000 0.980 72 R CB 0.116 30.447 30.300 0.053 0.000 0.879 72 R HN 0.123 nan 8.270 nan 0.000 0.439 73 M N -1.166 118.460 119.600 0.044 0.000 2.421 73 M HA 0.166 4.637 4.480 -0.014 0.000 0.258 73 M C -0.031 176.277 176.300 0.012 0.000 1.122 73 M CA 0.481 55.771 55.300 -0.016 0.000 1.078 73 M CB 0.511 33.059 32.600 -0.088 0.000 1.380 73 M HN -0.048 nan 8.290 nan 0.000 0.499 74 F N 2.689 122.577 119.950 -0.104 0.000 2.664 74 F HA 0.425 4.944 4.527 -0.014 0.000 0.353 74 F C -2.099 173.733 175.800 0.053 0.000 1.498 74 F CA -2.878 55.067 58.000 -0.091 0.000 1.109 74 F CB 0.517 39.333 39.000 -0.306 0.000 1.728 74 F HN -0.113 nan 8.300 nan 0.000 0.580 75 P HA -0.136 nan 4.420 nan 0.000 0.222 75 P C 0.736 178.138 177.300 0.169 0.000 1.147 75 P CA 1.297 64.517 63.100 0.200 0.000 0.790 75 P CB 0.425 32.204 31.700 0.132 0.000 0.780 76 E N 0.444 120.779 120.200 0.225 0.000 2.274 76 E HA 0.070 4.411 4.350 -0.014 0.000 0.194 76 E C 1.139 177.705 176.600 -0.056 0.000 0.996 76 E CA 0.319 56.794 56.400 0.126 0.000 0.840 76 E CB -0.771 29.062 29.700 0.221 0.000 0.772 76 E HN 0.238 nan 8.360 nan 0.000 0.491 77 A N 1.555 124.216 122.820 -0.266 0.000 2.488 77 A HA 0.082 4.394 4.320 -0.014 0.000 0.249 77 A C 0.009 177.442 177.584 -0.252 0.000 1.083 77 A CA -0.180 51.561 52.037 -0.493 0.000 0.768 77 A CB 0.081 18.599 19.000 -0.802 0.000 1.017 77 A HN 0.117 nan 8.150 nan 0.000 0.496 78 E N 1.969 121.971 120.200 -0.329 0.000 2.227 78 E HA 0.199 4.541 4.350 -0.014 0.000 0.282 78 E C -0.636 175.875 176.600 -0.149 0.000 1.015 78 E CA -0.438 55.875 56.400 -0.146 0.000 0.823 78 E CB 0.394 29.968 29.700 -0.210 0.000 1.081 78 E HN 0.793 nan 8.360 nan 0.000 0.396 79 H N 5.019 124.015 119.070 -0.124 0.000 2.620 79 H HA 0.230 4.777 4.556 -0.015 0.000 0.313 79 H C -0.246 174.878 175.328 -0.340 0.000 1.075 79 H CA -0.269 55.598 56.048 -0.301 0.000 1.397 79 H CB 0.699 30.253 29.762 -0.347 0.000 1.446 79 H HN 0.353 nan 8.280 nan 0.000 0.493 80 L N 4.122 125.143 121.223 -0.338 0.000 2.325 80 L HA 0.350 4.682 4.340 -0.014 0.000 0.278 80 L C -0.889 175.743 176.870 -0.397 0.000 1.023 80 L CA -0.846 53.865 54.840 -0.214 0.000 0.811 80 L CB 1.097 43.103 42.059 -0.089 0.000 1.249 80 L HN 0.525 nan 8.230 nan 0.000 0.431 81 Y N 2.299 122.615 120.300 0.027 0.000 2.391 81 Y HA 0.474 5.015 4.550 -0.015 0.000 0.341 81 Y C 0.372 176.294 175.900 0.038 0.000 0.965 81 Y CA -0.907 57.214 58.100 0.035 0.000 1.067 81 Y CB 1.785 40.278 38.460 0.055 0.000 1.199 81 Y HN 0.405 nan 8.280 nan 0.000 0.450 82 I N -1.004 119.689 120.570 0.206 0.000 2.886 82 I HA 0.353 4.514 4.170 -0.014 0.000 0.299 82 I C 0.279 176.619 176.117 0.371 0.000 1.044 82 I CA -0.737 60.756 61.300 0.322 0.000 1.310 82 I CB 0.757 38.926 38.000 0.282 0.000 1.441 82 I HN 0.451 nan 8.210 nan 0.000 0.578 83 D N 3.161 123.860 120.400 0.498 0.000 2.472 83 D HA -0.057 4.575 4.640 -0.014 0.000 0.248 83 D C 1.378 177.680 176.300 0.003 0.000 1.174 83 D CA 0.003 54.061 54.000 0.097 0.000 0.883 83 D CB 0.882 41.543 40.800 -0.231 0.000 1.149 83 D HN 0.747 nan 8.370 nan 0.000 0.488 84 R N 3.663 124.154 120.500 -0.015 0.000 2.241 84 R HA -0.118 4.213 4.340 -0.014 0.000 0.224 84 R C 1.654 177.894 176.300 -0.100 0.000 1.101 84 R CA 1.219 57.308 56.100 -0.018 0.000 0.995 84 R CB -0.378 29.916 30.300 -0.010 0.000 0.870 84 R HN 0.317 nan 8.270 nan 0.000 0.463 85 A N 1.089 123.762 122.820 -0.245 0.000 1.986 85 A HA -0.177 4.134 4.320 -0.014 0.000 0.220 85 A C 1.280 178.677 177.584 -0.313 0.000 1.171 85 A CA 1.129 52.966 52.037 -0.334 0.000 0.640 85 A CB -0.637 18.058 19.000 -0.509 0.000 0.811 85 A HN 0.512 nan 8.150 nan 0.000 0.451 86 Y N -1.981 118.278 120.300 -0.068 0.000 2.519 86 Y HA 0.109 4.650 4.550 -0.016 0.000 0.287 86 Y C 1.734 177.613 175.900 -0.035 0.000 1.128 86 Y CA 0.491 58.552 58.100 -0.066 0.000 1.282 86 Y CB -0.168 38.233 38.460 -0.098 0.000 1.027 86 Y HN 0.506 nan 8.280 nan 0.000 0.551 87 R N 0.152 120.707 120.500 0.091 0.000 1.373 87 R HA -0.298 4.033 4.340 -0.014 0.000 0.053 87 R C -0.660 175.678 176.300 0.063 0.000 0.951 87 R CA 2.053 58.188 56.100 0.058 0.000 1.972 87 R CB -1.393 28.930 30.300 0.038 0.000 0.285 87 R HN 0.436 nan 8.270 nan 0.000 0.723 88 E N -0.219 120.021 120.200 0.066 0.000 2.238 88 E HA 0.295 4.636 4.350 -0.014 0.000 0.267 88 E C 0.786 177.399 176.600 0.022 0.000 0.887 88 E CA 0.007 56.427 56.400 0.033 0.000 0.769 88 E CB 2.262 31.970 29.700 0.014 0.000 1.187 88 E HN 0.086 nan 8.360 nan 0.000 0.416 89 V N 2.000 121.910 119.914 -0.006 0.000 2.380 89 V HA -0.331 3.781 4.120 -0.014 0.000 0.251 89 V C 2.006 178.057 176.094 -0.071 0.000 1.063 89 V CA 2.606 64.880 62.300 -0.043 0.000 1.055 89 V CB -0.635 31.148 31.823 -0.068 0.000 0.657 89 V HN 0.871 nan 8.190 nan 0.000 0.455 90 A N -0.471 122.316 122.820 -0.056 0.000 2.015 90 A HA 0.031 4.342 4.320 -0.014 0.000 0.219 90 A C 2.243 179.784 177.584 -0.071 0.000 1.163 90 A CA 1.765 53.765 52.037 -0.062 0.000 0.646 90 A CB -0.442 18.533 19.000 -0.042 0.000 0.806 90 A HN 0.604 nan 8.150 nan 0.000 0.448 91 A N -0.827 121.958 122.820 -0.058 0.000 2.195 91 A HA 0.617 4.929 4.320 -0.014 0.000 0.210 91 A C 1.320 178.794 177.584 -0.183 0.000 1.165 91 A CA 0.655 52.655 52.037 -0.061 0.000 0.806 91 A CB -0.580 18.428 19.000 0.014 0.000 0.847 91 A HN 0.883 nan 8.150 nan 0.000 0.482 92 A N 1.184 123.842 122.820 -0.269 0.000 2.425 92 A HA 0.535 4.847 4.320 -0.014 0.000 0.249 92 A C -2.461 174.773 177.584 -0.582 0.000 1.084 92 A CA -1.148 50.502 52.037 -0.644 0.000 0.781 92 A CB -0.329 18.455 19.000 -0.360 0.000 1.019 92 A HN 0.216 nan 8.150 nan 0.000 0.490 93 P HA 0.046 nan 4.420 nan 0.000 0.269 93 P C 1.039 178.039 177.300 -0.500 0.000 1.209 93 P CA -0.437 62.319 63.100 -0.573 0.000 0.776 93 P CB 0.372 31.609 31.700 -0.770 0.000 0.876 94 I N 1.848 122.268 120.570 -0.249 0.000 2.208 94 I HA -0.212 3.949 4.170 -0.014 0.000 0.245 94 I C 2.251 178.296 176.117 -0.120 0.000 1.097 94 I CA 1.767 62.975 61.300 -0.153 0.000 1.363 94 I CB -1.151 36.822 38.000 -0.046 0.000 1.051 94 I HN 0.645 nan 8.210 nan 0.000 0.413 95 W N 1.188 122.474 121.300 -0.023 0.000 2.374 95 W HA -0.273 4.389 4.660 0.002 0.000 0.288 95 W C 2.276 178.814 176.519 0.031 0.000 1.218 95 W CA 1.267 58.614 57.345 0.003 0.000 1.245 95 W CB -1.510 27.960 29.460 0.018 0.000 1.126 95 W HN 0.255 nan 8.180 nan 0.000 0.545 96 H N 1.174 119.665 119.070 -0.964 0.000 2.333 96 H HA -0.123 4.423 4.556 -0.016 0.000 0.302 96 H C 2.195 177.312 175.328 -0.352 0.000 1.075 96 H CA 2.474 58.011 56.048 -0.852 0.000 1.348 96 H CB -0.602 28.405 29.762 -1.259 0.000 1.393 96 H HN 0.045 nan 8.280 nan 0.000 0.509 97 L N 0.552 121.521 121.223 -0.424 0.000 2.042 97 L HA -0.054 4.277 4.340 -0.014 0.000 0.210 97 L C 2.398 179.120 176.870 -0.246 0.000 1.076 97 L CA 2.001 56.634 54.840 -0.345 0.000 0.749 97 L CB -1.296 40.612 42.059 -0.252 0.000 0.893 97 L HN 0.403 nan 8.230 nan 0.000 0.432 98 A N -1.298 121.432 122.820 -0.150 0.000 1.902 98 A HA -0.241 4.071 4.320 -0.014 0.000 0.217 98 A C 2.202 179.764 177.584 -0.038 0.000 1.181 98 A CA 1.748 53.746 52.037 -0.066 0.000 0.623 98 A CB -0.556 18.451 19.000 0.011 0.000 0.818 98 A HN 0.645 nan 8.150 nan 0.000 0.443 99 Q N -0.495 119.300 119.800 -0.010 0.000 2.124 99 Q HA -0.112 4.220 4.340 -0.014 0.000 0.202 99 Q C 2.207 178.182 176.000 -0.040 0.000 0.977 99 Q CA 1.606 57.428 55.803 0.032 0.000 0.850 99 Q CB -0.330 28.501 28.738 0.154 0.000 0.901 99 Q HN 0.519 nan 8.270 nan 0.000 0.429 100 V N 1.267 121.075 119.914 -0.176 0.000 2.343 100 V HA -0.261 3.850 4.120 -0.014 0.000 0.247 100 V C 2.232 178.279 176.094 -0.078 0.000 1.051 100 V CA 1.531 63.737 62.300 -0.157 0.000 1.036 100 V CB -0.489 31.161 31.823 -0.289 0.000 0.654 100 V HN 0.328 nan 8.190 nan 0.000 0.451 101 L N -0.951 120.205 121.223 -0.112 0.000 2.093 101 L HA -0.147 4.184 4.340 -0.014 0.000 0.208 101 L C 2.430 179.359 176.870 0.100 0.000 1.085 101 L CA 1.077 55.879 54.840 -0.064 0.000 0.755 101 L CB -0.552 41.375 42.059 -0.220 0.000 0.904 101 L HN 0.330 nan 8.230 nan 0.000 0.435 102 L N 0.226 121.478 121.223 0.049 0.000 2.017 102 L HA -0.211 4.121 4.340 -0.014 0.000 0.208 102 L C 2.709 179.614 176.870 0.059 0.000 1.073 102 L CA 1.667 56.546 54.840 0.064 0.000 0.745 102 L CB -0.430 41.657 42.059 0.048 0.000 0.894 102 L HN 0.069 nan 8.230 nan 0.000 0.432 103 R N 0.171 120.703 120.500 0.053 0.000 2.152 103 R HA 0.010 4.342 4.340 -0.014 0.000 0.232 103 R C 1.774 178.111 176.300 0.063 0.000 1.117 103 R CA 1.281 57.414 56.100 0.056 0.000 0.981 103 R CB -0.678 29.658 30.300 0.059 0.000 0.870 103 R HN 0.478 nan 8.270 nan 0.000 0.451 104 A N 0.055 122.925 122.820 0.083 0.000 2.276 104 A HA 0.180 4.491 4.320 -0.014 0.000 0.212 104 A C 0.055 177.612 177.584 -0.045 0.000 1.230 104 A CA 0.354 52.442 52.037 0.086 0.000 0.844 104 A CB -0.373 18.713 19.000 0.143 0.000 0.860 104 A HN 0.471 nan 8.150 nan 0.000 0.486 105 R N -3.147 117.331 120.500 -0.036 0.000 3.854 105 R HA -0.163 4.168 4.340 -0.014 0.000 0.352 105 R C -1.063 175.084 176.300 -0.255 0.000 1.156 105 R CA 0.748 56.774 56.100 -0.125 0.000 0.917 105 R CB -2.771 27.448 30.300 -0.134 0.000 1.471 105 R HN 0.446 nan 8.270 nan 0.000 0.521 106 F N 1.479 121.360 119.950 -0.115 0.000 2.389 106 F HA 0.185 4.703 4.527 -0.015 0.000 0.337 106 F C 1.263 177.022 175.800 -0.067 0.000 1.112 106 F CA -0.384 57.548 58.000 -0.114 0.000 1.192 106 F CB 0.533 39.436 39.000 -0.161 0.000 1.185 106 F HN -0.140 nan 8.300 nan 0.000 0.552 107 D N 2.054 122.529 120.400 0.125 0.000 2.348 107 D HA 0.336 4.967 4.640 -0.014 0.000 0.253 107 D C -0.376 175.972 176.300 0.080 0.000 1.161 107 D CA 0.181 54.226 54.000 0.076 0.000 0.876 107 D CB 1.130 41.961 40.800 0.051 0.000 1.160 107 D HN 0.282 nan 8.370 nan 0.000 0.459 108 V N 0.242 120.186 119.914 0.050 0.000 2.960 108 V HA 0.565 4.676 4.120 -0.014 0.000 0.315 108 V C 0.123 176.229 176.094 0.020 0.000 1.087 108 V CA -1.275 61.041 62.300 0.026 0.000 0.982 108 V CB 1.900 33.732 31.823 0.016 0.000 1.039 108 V HN 0.313 nan 8.190 nan 0.000 0.437 109 R N 1.988 122.495 120.500 0.010 0.000 2.484 109 R HA 0.325 4.657 4.340 -0.014 0.000 0.293 109 R C 1.002 177.313 176.300 0.018 0.000 1.023 109 R CA 0.046 56.153 56.100 0.012 0.000 1.037 109 R CB 0.535 30.838 30.300 0.006 0.000 0.951 109 R HN 0.757 nan 8.270 nan 0.000 0.418 110 I N 2.733 123.314 120.570 0.019 0.000 2.264 110 I HA -0.333 3.829 4.170 -0.014 0.000 0.248 110 I C 2.488 178.620 176.117 0.026 0.000 1.111 110 I CA 1.402 62.716 61.300 0.022 0.000 1.382 110 I CB -0.298 37.712 38.000 0.017 0.000 1.060 110 I HN 0.707 nan 8.210 nan 0.000 0.418 111 E N 1.275 121.488 120.200 0.022 0.000 2.204 111 E HA -0.229 4.113 4.350 -0.014 0.000 0.195 111 E C 2.011 178.633 176.600 0.038 0.000 0.990 111 E CA 1.732 58.147 56.400 0.024 0.000 0.821 111 E CB -0.593 29.117 29.700 0.018 0.000 0.750 111 E HN 0.584 nan 8.360 nan 0.000 0.477 112 S N 1.082 116.804 115.700 0.037 0.000 2.442 112 S HA -0.065 4.396 4.470 -0.014 0.000 0.236 112 S C 2.116 176.774 174.600 0.096 0.000 1.007 112 S CA 0.612 58.842 58.200 0.050 0.000 0.965 112 S CB -0.619 62.594 63.200 0.022 0.000 0.773 112 S HN 0.284 nan 8.310 nan 0.000 0.504 113 L N 0.150 121.428 121.223 0.092 0.000 2.465 113 L HA 0.277 4.609 4.340 -0.014 0.000 0.224 113 L C 1.359 178.311 176.870 0.137 0.000 1.145 113 L CA 0.296 55.217 54.840 0.134 0.000 0.834 113 L CB -0.340 41.773 42.059 0.089 0.000 0.944 113 L HN 0.419 nan 8.230 nan 0.000 0.451 114 M N 0.737 120.391 119.600 0.090 0.000 2.146 114 M HA 0.182 4.653 4.480 -0.014 0.000 0.357 114 M C 0.419 176.750 176.300 0.051 0.000 1.261 114 M CA -0.222 55.097 55.300 0.032 0.000 1.106 114 M CB 0.786 33.396 32.600 0.015 0.000 1.612 114 M HN -0.003 nan 8.290 nan 0.000 0.470 115 R N 3.448 123.897 120.500 -0.086 0.000 2.570 115 R HA 0.286 4.618 4.340 -0.014 0.000 0.277 115 R C 0.018 176.321 176.300 0.005 0.000 1.039 115 R CA 0.340 56.381 56.100 -0.099 0.000 1.065 115 R CB 0.385 30.430 30.300 -0.425 0.000 0.964 115 R HN 0.947 nan 8.270 nan 0.000 0.428 116 G N 2.729 111.580 108.800 0.085 0.000 2.535 116 G HA2 0.215 4.166 3.960 -0.014 0.000 0.303 116 G HA3 0.215 4.166 3.960 -0.014 0.000 0.303 116 G C -0.686 174.237 174.900 0.038 0.000 1.237 116 G CA -0.795 44.339 45.100 0.057 0.000 0.986 116 G HN 0.599 nan 8.290 nan 0.000 0.494 117 R N -0.405 120.112 120.500 0.027 0.000 2.458 117 R HA 0.303 4.634 4.340 -0.014 0.000 0.303 117 R C 1.312 177.628 176.300 0.026 0.000 1.013 117 R CA 1.255 57.366 56.100 0.019 0.000 1.026 117 R CB 0.347 30.655 30.300 0.014 0.000 0.948 117 R HN 1.082 nan 8.270 nan 0.000 0.417 118 G N 2.279 111.093 108.800 0.022 0.000 2.162 118 G HA2 -0.311 3.640 3.960 -0.014 0.000 0.260 118 G HA3 -0.311 3.640 3.960 -0.014 0.000 0.260 118 G C 0.211 175.138 174.900 0.046 0.000 0.976 118 G CA 0.293 45.410 45.100 0.028 0.000 0.655 118 G HN 0.634 nan 8.290 nan 0.000 0.533 119 E N 0.000 120.238 120.200 0.064 0.000 2.725 119 E HA 0.000 4.341 4.350 -0.014 0.000 0.291 119 E CA 0.000 56.467 56.400 0.112 0.000 0.976 119 E CB 0.000 29.809 29.700 0.181 0.000 0.812 119 E HN 0.000 nan 8.360 nan 0.000 0.440