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 3nzx_1_C DATA FIRST_RESID 7 DATA SEQUENCE GYDRALSDFS PEGHIFQVEY ALEAVKRGTC AVGVKGKNCV VLGCERRSTL DATA SEQUENCE KLQDTITPSK VSKIDSHVVL SFSGLNADSR ILIEKARVEA QSHRLTLEDP DATA SEQUENCE VTVEYLTRYV AGVQQRYTQS GGVRPFGVST LIAGFDPDEP KLYQTEPSGI DATA SEQUENCE YSSWSAQTIG RNSKTVREFL EKNYXPPATV EECVKLTVRS LLEVVQTXXG DATA SEQUENCE AKNIEITVVK PDSDIVALSS EEINQYVTQI EQEKQEQ 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 7 G C 0.000 174.943 174.900 0.072 0.000 0.946 7 G CA 0.000 45.129 45.100 0.048 0.000 0.502 8 Y N 3.750 124.036 120.300 -0.023 0.000 2.496 8 Y HA 0.452 5.002 4.550 0.000 0.000 0.334 8 Y C 0.243 176.122 175.900 -0.035 0.000 1.080 8 Y CA -0.125 57.959 58.100 -0.026 0.000 1.355 8 Y CB 1.088 39.532 38.460 -0.026 0.000 1.193 8 Y HN 0.277 nan 8.280 nan 0.000 0.523 9 D N 4.312 124.393 120.400 -0.531 0.000 2.692 9 D HA 0.072 4.712 4.640 0.000 0.000 0.290 9 D C -0.073 175.941 176.300 -0.476 0.000 1.455 9 D CA -0.385 53.370 54.000 -0.408 0.000 0.796 9 D CB -0.142 40.536 40.800 -0.203 0.000 1.131 9 D HN 0.347 nan 8.370 nan 0.000 0.467 10 R N 0.889 120.897 120.500 -0.819 0.000 2.585 10 R HA 0.325 4.665 4.340 0.000 0.000 0.275 10 R C -0.133 176.005 176.300 -0.269 0.000 1.018 10 R CA 0.145 55.961 56.100 -0.473 0.000 1.072 10 R CB 0.715 30.747 30.300 -0.446 0.000 0.953 10 R HN 0.261 nan 8.270 nan 0.000 0.419 11 A N 6.144 128.871 122.820 -0.155 0.000 2.457 11 A HA 0.162 4.482 4.320 0.000 0.000 0.298 11 A C 1.268 178.811 177.584 -0.068 0.000 1.288 11 A CA -0.234 51.741 52.037 -0.104 0.000 0.956 11 A CB 0.011 18.966 19.000 -0.075 0.000 1.135 11 A HN 0.823 nan 8.150 nan 0.000 0.535 12 L N 1.700 122.889 121.223 -0.058 0.000 2.298 12 L HA 0.028 4.369 4.340 0.000 0.000 0.209 12 L C 1.702 178.548 176.870 -0.040 0.000 1.084 12 L CA 0.495 55.324 54.840 -0.018 0.000 0.816 12 L CB -0.232 41.836 42.059 0.015 0.000 0.967 12 L HN 0.639 nan 8.230 nan 0.000 0.460 13 S N -0.369 115.286 115.700 -0.075 0.000 3.574 13 S HA 0.023 4.493 4.470 0.000 0.000 0.212 13 S C 0.010 174.504 174.600 -0.176 0.000 1.056 13 S CA -0.314 57.813 58.200 -0.122 0.000 1.501 13 S CB 0.047 63.175 63.200 -0.121 0.000 0.931 13 S HN 0.393 nan 8.310 nan 0.000 0.630 14 D N 1.348 121.831 120.400 0.139 0.000 2.907 14 D HA 0.020 4.660 4.640 0.000 0.000 0.220 14 D C -0.732 175.781 176.300 0.354 0.000 1.098 14 D CA 0.637 54.693 54.000 0.093 0.000 1.286 14 D CB -1.355 39.434 40.800 -0.019 0.000 1.188 14 D HN 0.133 nan 8.370 nan 0.000 0.446 15 F N -0.310 119.574 119.950 -0.110 0.000 2.619 15 F HA 0.367 4.894 4.527 0.000 0.000 0.308 15 F C 0.261 175.945 175.800 -0.193 0.000 1.097 15 F CA -1.102 56.805 58.000 -0.156 0.000 0.953 15 F CB 1.783 40.715 39.000 -0.113 0.000 1.287 15 F HN -0.018 nan 8.300 nan 0.000 0.446 16 S N 0.469 116.107 115.700 -0.104 0.000 2.704 16 S HA 0.566 5.036 4.470 0.000 0.000 0.305 16 S C -2.445 172.090 174.600 -0.109 0.000 1.107 16 S CA -1.663 56.431 58.200 -0.177 0.000 0.993 16 S CB 1.835 64.720 63.200 -0.525 0.000 1.110 16 S HN 0.357 nan 8.310 nan 0.000 0.534 17 P HA -0.121 nan 4.420 nan 0.000 0.233 17 P C 0.700 177.935 177.300 -0.110 0.000 1.157 17 P CA 0.815 63.878 63.100 -0.061 0.000 0.764 17 P CB -0.335 31.354 31.700 -0.019 0.000 0.798 18 E N 0.260 120.401 120.200 -0.098 0.000 2.518 18 E HA -0.296 4.054 4.350 0.000 0.000 0.245 18 E C 1.189 177.678 176.600 -0.185 0.000 1.261 18 E CA 0.609 56.947 56.400 -0.104 0.000 0.993 18 E CB -1.400 28.251 29.700 -0.082 0.000 0.923 18 E HN 0.367 nan 8.360 nan 0.000 0.621 19 G N 0.323 108.989 108.800 -0.224 0.000 2.296 19 G HA2 -0.326 3.634 3.960 0.000 0.000 0.282 19 G HA3 -0.326 3.634 3.960 0.000 0.000 0.282 19 G C -0.233 174.758 174.900 0.151 0.000 1.014 19 G CA 1.093 46.175 45.100 -0.029 0.000 0.812 19 G HN 0.682 nan 8.290 nan 0.000 0.508 20 H N -1.554 117.453 119.070 -0.104 0.000 2.573 20 H HA 0.564 5.120 4.556 0.000 0.000 0.351 20 H C -0.456 174.609 175.328 -0.438 0.000 1.163 20 H CA -1.473 54.433 56.048 -0.237 0.000 1.205 20 H CB 1.458 31.032 29.762 -0.313 0.000 1.605 20 H HN 0.033 nan 8.280 nan 0.000 0.525 21 I N 3.137 123.562 120.570 -0.242 0.000 2.310 21 I HA -0.011 4.159 4.170 0.000 0.000 0.287 21 I C 0.241 176.205 176.117 -0.255 0.000 1.073 21 I CA -0.440 60.650 61.300 -0.349 0.000 1.216 21 I CB -0.739 37.051 38.000 -0.350 0.000 1.415 21 I HN 0.610 nan 8.210 nan 0.000 0.480 22 F N 2.363 122.150 119.950 -0.272 0.000 2.161 22 F HA -0.193 4.334 4.527 0.000 0.000 0.300 22 F C 2.263 177.563 175.800 -0.833 0.000 1.089 22 F CA 1.335 58.966 58.000 -0.615 0.000 1.282 22 F CB -0.491 38.127 39.000 -0.636 0.000 1.010 22 F HN 0.468 nan 8.300 nan 0.000 0.485 23 Q N -0.047 119.597 119.800 -0.259 0.000 2.124 23 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 23 Q C 2.594 178.554 176.000 -0.067 0.000 0.977 23 Q CA 1.149 56.867 55.803 -0.142 0.000 0.850 23 Q CB -0.777 27.928 28.738 -0.055 0.000 0.901 23 Q HN 0.310 nan 8.270 nan 0.000 0.429 24 V N 0.459 120.323 119.914 -0.084 0.000 2.453 24 V HA -0.189 3.931 4.120 0.000 0.000 0.247 24 V C 2.143 178.241 176.094 0.006 0.000 1.048 24 V CA 1.587 63.869 62.300 -0.029 0.000 1.049 24 V CB -0.348 31.442 31.823 -0.055 0.000 0.672 24 V HN 0.265 nan 8.190 nan 0.000 0.457 25 E N -0.421 119.767 120.200 -0.020 0.000 2.051 25 E HA -0.187 4.164 4.350 0.000 0.000 0.192 25 E C 2.117 178.852 176.600 0.224 0.000 0.991 25 E CA 1.400 57.841 56.400 0.069 0.000 0.799 25 E CB -0.170 29.590 29.700 0.100 0.000 0.748 25 E HN 0.652 nan 8.360 nan 0.000 0.449 26 Y N -0.293 120.049 120.300 0.070 0.000 2.421 26 Y HA 0.058 4.608 4.550 0.000 0.000 0.292 26 Y C 2.045 177.964 175.900 0.031 0.000 1.136 26 Y CA 0.572 58.695 58.100 0.038 0.000 1.255 26 Y CB -1.083 37.397 38.460 0.033 0.000 0.991 26 Y HN 0.101 nan 8.280 nan 0.000 0.552 27 A N -0.151 122.777 122.820 0.181 0.000 1.968 27 A HA -0.084 4.237 4.320 0.000 0.000 0.217 27 A C 2.357 180.000 177.584 0.099 0.000 1.169 27 A CA 0.918 53.025 52.037 0.116 0.000 0.638 27 A CB -0.910 18.142 19.000 0.087 0.000 0.812 27 A HN 0.430 nan 8.150 nan 0.000 0.446 28 L N -0.520 120.761 121.223 0.097 0.000 2.093 28 L HA -0.138 4.202 4.340 0.000 0.000 0.208 28 L C 2.455 179.364 176.870 0.065 0.000 1.085 28 L CA 0.991 55.874 54.840 0.071 0.000 0.755 28 L CB -0.343 41.753 42.059 0.061 0.000 0.904 28 L HN 0.335 nan 8.230 nan 0.000 0.435 29 E N 0.040 120.289 120.200 0.082 0.000 2.153 29 E HA -0.197 4.153 4.350 0.000 0.000 0.194 29 E C 2.190 178.811 176.600 0.034 0.000 0.988 29 E CA 1.229 57.657 56.400 0.047 0.000 0.811 29 E CB -0.168 29.550 29.700 0.030 0.000 0.746 29 E HN 0.479 nan 8.360 nan 0.000 0.466 30 A N 0.771 123.623 122.820 0.052 0.000 1.930 30 A HA -0.106 4.214 4.320 0.000 0.000 0.217 30 A C 2.576 180.189 177.584 0.047 0.000 1.175 30 A CA 1.215 53.281 52.037 0.047 0.000 0.627 30 A CB -0.464 18.573 19.000 0.061 0.000 0.815 30 A HN 0.143 nan 8.150 nan 0.000 0.443 31 V N 0.318 120.262 119.914 0.051 0.000 2.358 31 V HA -0.245 3.875 4.120 0.000 0.000 0.246 31 V C 2.342 178.446 176.094 0.016 0.000 1.047 31 V CA 2.166 64.492 62.300 0.045 0.000 1.035 31 V CB -0.688 31.160 31.823 0.042 0.000 0.658 31 V HN 0.531 nan 8.190 nan 0.000 0.452 32 K N 0.109 120.515 120.400 0.011 0.000 2.152 32 K HA -0.231 4.089 4.320 0.000 0.000 0.206 32 K C 2.335 178.930 176.600 -0.010 0.000 1.048 32 K CA 1.634 57.919 56.287 -0.004 0.000 0.933 32 K CB -0.251 32.249 32.500 -0.000 0.000 0.721 32 K HN 0.369 nan 8.250 nan 0.000 0.447 33 R N 1.310 121.809 120.500 -0.002 0.000 2.153 33 R HA -0.025 4.316 4.340 0.000 0.000 0.218 33 R C 0.892 177.188 176.300 -0.008 0.000 1.072 33 R CA 0.553 56.650 56.100 -0.006 0.000 0.990 33 R CB -0.120 30.179 30.300 -0.001 0.000 0.889 33 R HN 0.112 nan 8.270 nan 0.000 0.452 34 G N 0.602 109.402 108.800 0.000 0.000 2.664 34 G HA2 0.038 3.998 3.960 0.000 0.000 0.242 34 G HA3 0.038 3.998 3.960 0.000 0.000 0.242 34 G C -0.294 174.577 174.900 -0.048 0.000 1.225 34 G CA 0.024 45.119 45.100 -0.009 0.000 0.849 34 G HN 0.407 nan 8.290 nan 0.000 0.581 35 T N -2.258 112.250 114.554 -0.078 0.000 2.903 35 T HA 0.171 4.521 4.350 0.000 0.000 0.314 35 T C 0.800 175.425 174.700 -0.124 0.000 1.078 35 T CA -0.592 61.449 62.100 -0.099 0.000 1.114 35 T CB 0.633 69.430 68.868 -0.117 0.000 0.987 35 T HN 0.672 nan 8.240 nan 0.000 0.548 36 C N 2.536 121.770 119.300 -0.110 0.000 2.689 36 C HA 0.639 5.099 4.460 0.000 0.000 0.409 36 C C 0.610 175.513 174.990 -0.145 0.000 1.293 36 C CA 0.402 59.350 59.018 -0.117 0.000 2.136 36 C CB -1.365 26.314 27.740 -0.100 0.000 2.719 36 C HN 1.247 nan 8.230 nan 0.000 0.644 37 A N 4.089 126.822 122.820 -0.145 0.000 2.547 37 A HA 0.741 5.061 4.320 0.000 0.000 0.297 37 A C -1.020 176.483 177.584 -0.136 0.000 1.056 37 A CA -0.324 51.620 52.037 -0.153 0.000 0.688 37 A CB 1.430 20.319 19.000 -0.185 0.000 1.282 37 A HN 1.656 nan 8.150 nan 0.000 0.400 38 V N 0.421 120.262 119.914 -0.121 0.000 3.159 38 V HA 0.973 5.094 4.120 0.000 0.000 0.308 38 V C -0.253 175.784 176.094 -0.095 0.000 1.190 38 V CA 0.333 62.566 62.300 -0.113 0.000 1.037 38 V CB 2.484 34.252 31.823 -0.091 0.000 1.060 38 V HN 1.977 nan 8.190 nan 0.000 0.437 39 G N 2.388 111.133 108.800 -0.092 0.000 2.739 39 G HA2 0.634 4.594 3.960 0.000 0.000 0.292 39 G HA3 0.634 4.594 3.960 0.000 0.000 0.292 39 G C -1.398 173.469 174.900 -0.055 0.000 1.444 39 G CA 0.115 45.175 45.100 -0.068 0.000 1.144 39 G HN 1.544 nan 8.290 nan 0.000 0.550 40 V N -0.092 119.813 119.914 -0.015 0.000 2.588 40 V HA 0.831 4.951 4.120 0.000 0.000 0.304 40 V C -0.327 175.808 176.094 0.068 0.000 1.042 40 V CA -1.347 60.967 62.300 0.024 0.000 0.877 40 V CB 1.698 33.594 31.823 0.122 0.000 0.996 40 V HN 0.900 nan 8.190 nan 0.000 0.425 41 K N 3.658 124.110 120.400 0.087 0.000 2.183 41 K HA 0.780 5.101 4.320 0.000 0.000 0.274 41 K C 0.329 177.046 176.600 0.195 0.000 1.009 41 K CA -0.100 56.247 56.287 0.100 0.000 0.888 41 K CB 1.847 34.365 32.500 0.031 0.000 1.078 41 K HN 0.941 nan 8.250 nan 0.000 0.459 42 G N 1.508 110.396 108.800 0.147 0.000 2.531 42 G HA2 0.041 4.001 3.960 0.000 0.000 0.253 42 G HA3 0.041 4.001 3.960 0.000 0.000 0.253 42 G C 0.128 175.103 174.900 0.126 0.000 1.439 42 G CA -0.590 44.589 45.100 0.132 0.000 1.056 42 G HN 0.737 nan 8.290 nan 0.000 0.555 43 K N -0.117 120.344 120.400 0.101 0.000 2.379 43 K HA 0.021 4.341 4.320 0.000 0.000 0.194 43 K C 0.472 177.151 176.600 0.131 0.000 1.031 43 K CA 0.809 57.153 56.287 0.096 0.000 1.037 43 K CB 0.030 32.565 32.500 0.058 0.000 0.824 43 K HN 0.581 nan 8.250 nan 0.000 0.516 44 N N 0.058 118.853 118.700 0.159 0.000 2.361 44 N HA 0.044 4.784 4.740 0.000 0.000 0.253 44 N C -0.581 175.097 175.510 0.280 0.000 1.413 44 N CA -0.228 52.929 53.050 0.179 0.000 0.821 44 N CB -0.696 37.836 38.487 0.075 0.000 1.380 44 N HN 0.226 nan 8.380 nan 0.000 0.493 45 C N -2.189 117.340 119.300 0.382 0.000 3.165 45 C HA 0.795 5.255 4.460 0.000 0.000 0.345 45 C C -1.657 173.461 174.990 0.213 0.000 1.367 45 C CA -0.672 58.598 59.018 0.421 0.000 1.205 45 C CB 1.194 29.072 27.740 0.229 0.000 1.447 45 C HN -0.050 nan 8.230 nan 0.000 0.451 46 V N 0.991 120.984 119.914 0.132 0.000 2.760 46 V HA 0.792 4.912 4.120 0.000 0.000 0.309 46 V C -0.524 175.592 176.094 0.036 0.000 1.077 46 V CA -0.409 61.904 62.300 0.021 0.000 0.910 46 V CB 1.654 33.418 31.823 -0.099 0.000 1.008 46 V HN 0.966 nan 8.190 nan 0.000 0.424 47 V N 5.171 125.096 119.914 0.018 0.000 2.604 47 V HA 0.564 4.684 4.120 0.000 0.000 0.305 47 V C -0.542 175.538 176.094 -0.023 0.000 1.043 47 V CA -0.584 61.715 62.300 -0.001 0.000 0.888 47 V CB 2.027 33.844 31.823 -0.011 0.000 0.995 47 V HN 0.654 nan 8.190 nan 0.000 0.429 48 L N 3.915 125.117 121.223 -0.034 0.000 2.319 48 L HA 0.763 5.103 4.340 0.000 0.000 0.281 48 L C 0.486 177.318 176.870 -0.064 0.000 1.005 48 L CA -0.282 54.528 54.840 -0.049 0.000 0.828 48 L CB 1.772 43.806 42.059 -0.043 0.000 1.227 48 L HN 0.805 nan 8.230 nan 0.000 0.415 49 G N 2.027 110.781 108.800 -0.078 0.000 2.420 49 G HA2 0.650 4.610 3.960 0.000 0.000 0.331 49 G HA3 0.650 4.610 3.960 0.000 0.000 0.331 49 G C -1.090 173.747 174.900 -0.104 0.000 1.168 49 G CA -0.265 44.781 45.100 -0.089 0.000 0.936 49 G HN 0.629 nan 8.290 nan 0.000 0.479 50 C N 0.693 119.928 119.300 -0.108 0.000 2.985 50 C HA 0.623 5.083 4.460 0.000 0.000 0.314 50 C C 0.038 174.960 174.990 -0.114 0.000 1.215 50 C CA -1.025 57.914 59.018 -0.131 0.000 1.414 50 C CB 1.493 29.137 27.740 -0.160 0.000 1.842 50 C HN 0.989 nan 8.230 nan 0.000 0.477 51 E N 1.405 121.535 120.200 -0.117 0.000 2.280 51 E HA 0.688 5.038 4.350 0.000 0.000 0.264 51 E C -0.865 175.682 176.600 -0.089 0.000 1.064 51 E CA -0.677 55.667 56.400 -0.094 0.000 0.900 51 E CB 1.062 30.709 29.700 -0.088 0.000 1.123 51 E HN 0.584 nan 8.360 nan 0.000 0.418 52 R N 1.374 121.834 120.500 -0.068 0.000 2.437 52 R HA 0.322 4.662 4.340 0.000 0.000 0.310 52 R C 0.052 176.324 176.300 -0.046 0.000 0.955 52 R CA -0.844 55.222 56.100 -0.056 0.000 0.851 52 R CB 1.867 32.140 30.300 -0.044 0.000 1.161 52 R HN 0.493 nan 8.270 nan 0.000 0.446 53 R N 0.545 121.019 120.500 -0.042 0.000 2.980 53 R HA 0.029 4.370 4.340 0.000 0.000 0.285 53 R C -0.093 176.192 176.300 -0.025 0.000 1.072 53 R CA 0.656 56.736 56.100 -0.033 0.000 1.203 53 R CB 0.446 30.730 30.300 -0.026 0.000 1.163 53 R HN 0.552 nan 8.270 nan 0.000 0.545 54 S N -1.184 114.504 115.700 -0.021 0.000 3.051 54 S HA 0.046 4.517 4.470 0.000 0.000 0.250 54 S C 0.623 175.215 174.600 -0.014 0.000 0.906 54 S CA -0.334 57.856 58.200 -0.017 0.000 1.234 54 S CB 0.831 64.021 63.200 -0.018 0.000 1.175 54 S HN 0.695 nan 8.310 nan 0.000 0.635 55 T N 2.346 116.893 114.554 -0.013 0.000 2.849 55 T HA 0.040 4.390 4.350 0.000 0.000 0.270 55 T C 0.168 174.863 174.700 -0.008 0.000 1.066 55 T CA 1.123 63.217 62.100 -0.011 0.000 1.130 55 T CB -0.028 68.834 68.868 -0.009 0.000 0.864 55 T HN 0.142 nan 8.240 nan 0.000 0.481 56 L N 0.795 122.014 121.223 -0.008 0.000 2.505 56 L HA 0.536 4.876 4.340 0.000 0.000 0.266 56 L C -0.654 176.212 176.870 -0.006 0.000 0.954 56 L CA -0.909 53.927 54.840 -0.006 0.000 0.852 56 L CB 2.060 44.117 42.059 -0.004 0.000 1.282 56 L HN -0.146 nan 8.230 nan 0.000 0.403 57 K N 4.031 124.427 120.400 -0.006 0.000 2.507 57 K HA 0.647 4.967 4.320 0.000 0.000 0.252 57 K C -0.758 175.840 176.600 -0.004 0.000 0.943 57 K CA -0.400 55.883 56.287 -0.006 0.000 0.808 57 K CB 1.846 34.342 32.500 -0.007 0.000 1.142 57 K HN 0.494 nan 8.250 nan 0.000 0.426 58 L N 2.938 124.159 121.223 -0.003 0.000 4.084 58 L HA 0.025 4.366 4.340 0.000 0.000 0.540 58 L C -0.725 176.144 176.870 -0.001 0.000 0.737 58 L CA 0.408 55.247 54.840 -0.002 0.000 2.061 58 L CB -0.554 41.504 42.059 -0.002 0.000 1.567 58 L HN 0.669 nan 8.230 nan 0.000 0.450 59 Q N -0.018 119.781 119.800 -0.001 0.000 2.471 59 Q HA 0.296 4.636 4.340 0.000 0.000 0.223 59 Q C -0.335 175.666 176.000 0.001 0.000 1.045 59 Q CA 0.063 55.867 55.803 0.001 0.000 0.956 59 Q CB 0.716 29.454 28.738 0.000 0.000 1.249 59 Q HN 0.164 nan 8.270 nan 0.000 0.549 60 D N 0.793 121.195 120.400 0.003 0.000 2.477 60 D HA 0.046 4.686 4.640 0.000 0.000 0.239 60 D C -0.224 176.078 176.300 0.004 0.000 1.102 60 D CA -0.420 53.582 54.000 0.003 0.000 0.901 60 D CB 0.530 41.333 40.800 0.004 0.000 1.026 60 D HN 0.548 nan 8.370 nan 0.000 0.515 61 T N 2.005 116.560 114.554 0.003 0.000 4.161 61 T HA -0.096 4.254 4.350 0.000 0.000 0.261 61 T C 2.165 176.868 174.700 0.005 0.000 1.039 61 T CA 0.119 62.220 62.100 0.003 0.000 1.058 61 T CB -1.507 67.361 68.868 0.000 0.000 1.171 61 T HN 0.625 nan 8.240 nan 0.000 0.635 62 I N -1.699 118.877 120.570 0.009 0.000 2.489 62 I HA -0.284 3.886 4.170 0.000 0.000 0.259 62 I C 0.748 176.873 176.117 0.013 0.000 0.985 62 I CA 1.274 62.580 61.300 0.011 0.000 1.381 62 I CB -2.403 35.603 38.000 0.010 0.000 1.045 62 I HN 0.233 nan 8.210 nan 0.000 0.457 63 T N 5.374 119.935 114.554 0.012 0.000 2.871 63 T HA 0.150 4.500 4.350 0.000 0.000 0.296 63 T C -1.820 172.892 174.700 0.021 0.000 0.998 63 T CA -0.517 61.593 62.100 0.016 0.000 1.162 63 T CB 0.016 68.891 68.868 0.012 0.000 0.947 63 T HN 0.399 nan 8.240 nan 0.000 0.536 64 P HA 0.030 nan 4.420 nan 0.000 0.260 64 P C 0.077 177.404 177.300 0.046 0.000 1.172 64 P CA -0.147 62.978 63.100 0.042 0.000 0.760 64 P CB 0.322 32.055 31.700 0.055 0.000 0.773 65 S N 2.256 117.980 115.700 0.041 0.000 2.614 65 S HA 0.214 4.684 4.470 0.000 0.000 0.265 65 S C 1.114 175.743 174.600 0.048 0.000 1.303 65 S CA -0.422 57.795 58.200 0.028 0.000 1.000 65 S CB 1.351 64.562 63.200 0.018 0.000 0.935 65 S HN 0.260 nan 8.310 nan 0.000 0.551 66 K N 0.181 120.577 120.400 -0.008 0.000 2.243 66 K HA 0.271 4.591 4.320 0.000 0.000 0.201 66 K C -0.171 176.422 176.600 -0.011 0.000 1.051 66 K CA 0.344 56.591 56.287 -0.067 0.000 0.970 66 K CB -0.087 32.281 32.500 -0.220 0.000 0.755 66 K HN 0.553 nan 8.250 nan 0.000 0.465 67 V N 1.386 121.301 119.914 0.002 0.000 2.370 67 V HA 0.301 4.421 4.120 0.000 0.000 0.279 67 V C -0.464 175.658 176.094 0.046 0.000 1.029 67 V CA -0.624 61.687 62.300 0.019 0.000 0.870 67 V CB 1.461 33.279 31.823 -0.007 0.000 0.984 67 V HN 0.034 nan 8.190 nan 0.000 0.451 68 S N 4.266 120.004 115.700 0.063 0.000 2.532 68 S HA 0.537 5.008 4.470 0.000 0.000 0.301 68 S C -0.459 174.156 174.600 0.024 0.000 1.083 68 S CA -0.976 57.252 58.200 0.047 0.000 1.025 68 S CB 1.605 64.838 63.200 0.056 0.000 1.056 68 S HN 0.649 nan 8.310 nan 0.000 0.494 69 K N 2.052 122.463 120.400 0.018 0.000 2.262 69 K HA 0.302 4.622 4.320 0.000 0.000 0.282 69 K C 0.184 176.784 176.600 0.001 0.000 1.066 69 K CA -0.515 55.777 56.287 0.008 0.000 0.901 69 K CB 0.618 33.129 32.500 0.019 0.000 1.089 69 K HN 0.341 nan 8.250 nan 0.000 0.476 70 I N 1.130 121.689 120.570 -0.019 0.000 2.339 70 I HA -0.045 4.125 4.170 0.000 0.000 0.245 70 I C 0.880 176.993 176.117 -0.006 0.000 1.096 70 I CA 1.194 62.481 61.300 -0.021 0.000 1.408 70 I CB -0.439 37.535 38.000 -0.043 0.000 1.092 70 I HN 0.666 nan 8.210 nan 0.000 0.423 71 D N -1.668 118.725 120.400 -0.011 0.000 2.732 71 D HA 0.193 4.833 4.640 0.000 0.000 0.292 71 D C 0.892 177.253 176.300 0.101 0.000 1.135 71 D CA 0.340 54.382 54.000 0.070 0.000 1.071 71 D CB 1.491 42.393 40.800 0.170 0.000 1.457 71 D HN -0.058 nan 8.370 nan 0.000 0.547 72 S N -0.555 115.261 115.700 0.193 0.000 2.555 72 S HA -0.136 4.335 4.470 0.000 0.000 0.230 72 S C 1.191 175.923 174.600 0.220 0.000 0.978 72 S CA 1.043 59.340 58.200 0.163 0.000 0.934 72 S CB -0.493 62.779 63.200 0.120 0.000 0.766 72 S HN 0.603 nan 8.310 nan 0.000 0.533 73 H N -0.604 118.498 119.070 0.053 0.000 2.923 73 H HA 0.554 5.110 4.556 0.000 0.000 0.268 73 H C -0.393 174.991 175.328 0.093 0.000 1.148 73 H CA -0.448 55.654 56.048 0.090 0.000 1.146 73 H CB -0.375 29.445 29.762 0.096 0.000 1.607 73 H HN 0.290 nan 8.280 nan 0.000 0.566 74 V N 1.939 121.654 119.914 -0.331 0.000 2.760 74 V HA 0.487 4.607 4.120 0.000 0.000 0.309 74 V C -0.004 176.019 176.094 -0.118 0.000 1.077 74 V CA -0.925 61.204 62.300 -0.286 0.000 0.910 74 V CB 2.118 33.679 31.823 -0.437 0.000 1.008 74 V HN 0.246 nan 8.190 nan 0.000 0.424 75 V N 2.373 122.247 119.914 -0.068 0.000 2.960 75 V HA 0.848 4.968 4.120 0.000 0.000 0.315 75 V C -0.871 175.212 176.094 -0.018 0.000 1.087 75 V CA -1.009 61.275 62.300 -0.028 0.000 0.982 75 V CB 2.199 34.018 31.823 -0.006 0.000 1.039 75 V HN 0.836 nan 8.190 nan 0.000 0.437 76 L N 2.774 124.000 121.223 0.006 0.000 2.476 76 L HA 0.800 5.141 4.340 0.000 0.000 0.269 76 L C -0.122 176.794 176.870 0.077 0.000 0.965 76 L CA -0.000 54.856 54.840 0.028 0.000 0.845 76 L CB 1.991 44.059 42.059 0.014 0.000 1.259 76 L HN 1.113 nan 8.230 nan 0.000 0.403 77 S N 3.168 118.907 115.700 0.066 0.000 2.704 77 S HA 0.895 5.365 4.470 0.000 0.000 0.305 77 S C -0.635 174.042 174.600 0.129 0.000 1.107 77 S CA -0.586 57.647 58.200 0.055 0.000 0.993 77 S CB 2.007 65.172 63.200 -0.058 0.000 1.110 77 S HN 0.670 nan 8.310 nan 0.000 0.534 78 F N -2.208 117.711 119.950 -0.052 0.000 2.773 78 F HA 0.834 5.361 4.527 0.000 0.000 0.314 78 F C -1.313 174.458 175.800 -0.048 0.000 1.160 78 F CA -0.871 57.096 58.000 -0.054 0.000 0.920 78 F CB 1.139 40.108 39.000 -0.053 0.000 1.323 78 F HN 0.553 nan 8.300 nan 0.000 0.457 79 S N 0.563 116.291 115.700 0.046 0.000 2.571 79 S HA 0.898 5.368 4.470 0.000 0.000 0.284 79 S C -0.148 174.571 174.600 0.198 0.000 1.128 79 S CA -0.115 58.072 58.200 -0.023 0.000 0.970 79 S CB 1.239 64.399 63.200 -0.066 0.000 1.039 79 S HN 1.708 nan 8.310 nan 0.000 0.485 80 G N 1.737 110.661 108.800 0.206 0.000 2.247 80 G HA2 0.055 4.015 3.960 0.000 0.000 0.229 80 G HA3 0.055 4.015 3.960 0.000 0.000 0.229 80 G C -1.720 173.315 174.900 0.224 0.000 1.345 80 G CA -1.133 44.081 45.100 0.191 0.000 1.100 80 G HN 0.667 nan 8.290 nan 0.000 0.473 81 L N 1.788 123.101 121.223 0.151 0.000 2.418 81 L HA 0.195 4.535 4.340 0.000 0.000 0.274 81 L C 1.672 178.598 176.870 0.094 0.000 1.135 81 L CA -0.082 54.821 54.840 0.106 0.000 0.870 81 L CB 0.424 42.517 42.059 0.055 0.000 1.154 81 L HN 0.676 nan 8.230 nan 0.000 0.462 82 N N 2.551 121.330 118.700 0.132 0.000 2.058 82 N HA -0.184 4.557 4.740 0.000 0.000 0.191 82 N C 1.906 177.383 175.510 -0.054 0.000 1.037 82 N CA 1.205 54.314 53.050 0.098 0.000 0.848 82 N CB -0.000 38.580 38.487 0.155 0.000 1.021 82 N HN 0.838 nan 8.380 nan 0.000 0.422 83 A N 1.551 124.364 122.820 -0.011 0.000 1.927 83 A HA -0.245 4.075 4.320 0.000 0.000 0.220 83 A C 1.658 179.217 177.584 -0.042 0.000 1.185 83 A CA 1.993 54.017 52.037 -0.022 0.000 0.639 83 A CB -0.551 18.447 19.000 -0.003 0.000 0.820 83 A HN 0.205 nan 8.150 nan 0.000 0.451 84 D N -0.226 120.155 120.400 -0.033 0.000 2.117 84 D HA -0.120 4.520 4.640 0.000 0.000 0.197 84 D C 2.513 178.766 176.300 -0.078 0.000 0.987 84 D CA 1.745 55.765 54.000 0.032 0.000 0.829 84 D CB -0.397 40.467 40.800 0.106 0.000 0.961 84 D HN 0.607 nan 8.370 nan 0.000 0.460 85 S N 0.654 116.147 115.700 -0.345 0.000 2.370 85 S HA -0.202 4.268 4.470 0.000 0.000 0.226 85 S C 1.936 176.303 174.600 -0.389 0.000 1.033 85 S CA 0.731 58.550 58.200 -0.635 0.000 1.011 85 S CB -0.326 61.888 63.200 -1.643 0.000 0.852 85 S HN 0.189 nan 8.310 nan 0.000 0.457 86 R N 0.750 121.100 120.500 -0.251 0.000 2.094 86 R HA -0.040 4.300 4.340 0.000 0.000 0.239 86 R C 2.367 178.611 176.300 -0.093 0.000 1.137 86 R CA 1.743 57.763 56.100 -0.133 0.000 0.943 86 R CB -0.776 29.483 30.300 -0.068 0.000 0.850 86 R HN 0.416 nan 8.270 nan 0.000 0.433 87 I N 1.303 121.844 120.570 -0.050 0.000 2.151 87 I HA -0.307 3.863 4.170 0.000 0.000 0.243 87 I C 2.493 178.555 176.117 -0.091 0.000 1.080 87 I CA 1.634 62.938 61.300 0.005 0.000 1.339 87 I CB -0.947 37.151 38.000 0.164 0.000 1.039 87 I HN 0.227 nan 8.210 nan 0.000 0.409 88 L N 0.134 121.204 121.223 -0.255 0.000 2.056 88 L HA -0.195 4.146 4.340 0.000 0.000 0.207 88 L C 2.629 179.385 176.870 -0.189 0.000 1.078 88 L CA 1.228 55.847 54.840 -0.367 0.000 0.749 88 L CB -0.388 41.337 42.059 -0.557 0.000 0.901 88 L HN 0.158 nan 8.230 nan 0.000 0.433 89 I N -0.206 120.265 120.570 -0.163 0.000 2.179 89 I HA -0.294 3.876 4.170 0.000 0.000 0.242 89 I C 2.616 178.709 176.117 -0.041 0.000 1.088 89 I CA 1.315 62.560 61.300 -0.092 0.000 1.357 89 I CB -0.283 37.665 38.000 -0.087 0.000 1.051 89 I HN 0.296 nan 8.210 nan 0.000 0.409 90 E N 1.831 122.011 120.200 -0.034 0.000 2.038 90 E HA -0.229 4.121 4.350 0.000 0.000 0.195 90 E C 2.086 178.700 176.600 0.024 0.000 1.000 90 E CA 1.715 58.114 56.400 -0.002 0.000 0.803 90 E CB -0.082 29.622 29.700 0.006 0.000 0.750 90 E HN 0.274 nan 8.360 nan 0.000 0.448 91 K N -0.073 120.353 120.400 0.043 0.000 2.063 91 K HA -0.115 4.205 4.320 0.000 0.000 0.208 91 K C 2.195 178.892 176.600 0.162 0.000 1.048 91 K CA 1.129 57.493 56.287 0.129 0.000 0.928 91 K CB -0.268 32.331 32.500 0.167 0.000 0.713 91 K HN 0.223 nan 8.250 nan 0.000 0.442 92 A N 1.721 124.616 122.820 0.125 0.000 1.877 92 A HA -0.184 4.137 4.320 0.000 0.000 0.216 92 A C 2.121 179.704 177.584 -0.002 0.000 1.186 92 A CA 1.386 53.478 52.037 0.091 0.000 0.620 92 A CB -0.403 18.620 19.000 0.039 0.000 0.822 92 A HN 0.213 nan 8.150 nan 0.000 0.443 93 R N -0.824 119.676 120.500 0.001 0.000 2.081 93 R HA -0.065 4.276 4.340 0.000 0.000 0.235 93 R C 2.035 178.328 176.300 -0.012 0.000 1.131 93 R CA 1.401 57.497 56.100 -0.005 0.000 0.960 93 R CB -0.491 29.810 30.300 0.002 0.000 0.856 93 R HN 0.387 nan 8.270 nan 0.000 0.436 94 V N 0.949 120.856 119.914 -0.011 0.000 2.358 94 V HA -0.226 3.894 4.120 0.000 0.000 0.246 94 V C 2.227 178.286 176.094 -0.058 0.000 1.047 94 V CA 2.027 64.317 62.300 -0.016 0.000 1.035 94 V CB -0.409 31.418 31.823 0.006 0.000 0.658 94 V HN 0.294 nan 8.190 nan 0.000 0.452 95 E N 0.906 121.020 120.200 -0.143 0.000 2.153 95 E HA -0.166 4.185 4.350 0.000 0.000 0.194 95 E C 2.066 178.598 176.600 -0.115 0.000 0.988 95 E CA 1.577 57.818 56.400 -0.264 0.000 0.811 95 E CB -0.452 28.765 29.700 -0.805 0.000 0.746 95 E HN 0.508 nan 8.360 nan 0.000 0.466 96 A N 0.487 123.262 122.820 -0.075 0.000 1.883 96 A HA -0.224 4.096 4.320 0.000 0.000 0.217 96 A C 2.147 179.741 177.584 0.016 0.000 1.186 96 A CA 1.724 53.749 52.037 -0.020 0.000 0.624 96 A CB -0.557 18.442 19.000 -0.002 0.000 0.822 96 A HN 0.258 nan 8.150 nan 0.000 0.444 97 Q N -0.457 119.346 119.800 0.006 0.000 2.083 97 Q HA -0.106 4.234 4.340 0.000 0.000 0.198 97 Q C 2.459 178.464 176.000 0.009 0.000 0.969 97 Q CA 1.581 57.391 55.803 0.012 0.000 0.838 97 Q CB -0.872 27.869 28.738 0.005 0.000 0.900 97 Q HN 0.654 nan 8.270 nan 0.000 0.436 98 S N 0.219 115.917 115.700 -0.003 0.000 2.383 98 S HA -0.208 4.262 4.470 0.000 0.000 0.229 98 S C 1.912 176.504 174.600 -0.012 0.000 1.030 98 S CA 1.237 59.429 58.200 -0.012 0.000 1.002 98 S CB -0.246 62.940 63.200 -0.024 0.000 0.829 98 S HN 0.472 nan 8.310 nan 0.000 0.467 99 H N 1.116 120.125 119.070 -0.102 0.000 2.389 99 H HA 0.064 4.620 4.556 0.000 0.000 0.299 99 H C 2.259 177.513 175.328 -0.123 0.000 1.081 99 H CA 1.637 57.595 56.048 -0.150 0.000 1.345 99 H CB -0.090 29.529 29.762 -0.238 0.000 1.393 99 H HN 0.427 nan 8.280 nan 0.000 0.520 100 R N -0.324 120.225 120.500 0.082 0.000 2.092 100 R HA -0.096 4.244 4.340 0.000 0.000 0.231 100 R C 2.470 178.751 176.300 -0.031 0.000 1.119 100 R CA 0.987 57.107 56.100 0.033 0.000 0.970 100 R CB -0.165 30.152 30.300 0.029 0.000 0.864 100 R HN 0.169 nan 8.270 nan 0.000 0.440 101 L N 0.611 121.812 121.223 -0.036 0.000 2.093 101 L HA -0.128 4.213 4.340 0.000 0.000 0.208 101 L C 2.205 179.034 176.870 -0.070 0.000 1.085 101 L CA 2.107 56.921 54.840 -0.044 0.000 0.755 101 L CB -0.397 41.643 42.059 -0.031 0.000 0.904 101 L HN 0.305 nan 8.230 nan 0.000 0.435 102 T N -5.061 109.426 114.554 -0.112 0.000 3.033 102 T HA 0.058 4.409 4.350 0.000 0.000 0.248 102 T C 1.638 176.234 174.700 -0.174 0.000 1.040 102 T CA 0.181 62.203 62.100 -0.131 0.000 1.133 102 T CB -0.214 68.574 68.868 -0.133 0.000 0.895 102 T HN 0.088 nan 8.240 nan 0.000 0.465 103 L N 0.891 121.945 121.223 -0.282 0.000 2.477 103 L HA 0.346 4.686 4.340 0.000 0.000 0.220 103 L C 0.816 177.594 176.870 -0.152 0.000 1.106 103 L CA 1.006 55.675 54.840 -0.285 0.000 0.851 103 L CB -1.357 40.366 42.059 -0.561 0.000 0.994 103 L HN 0.503 nan 8.230 nan 0.000 0.462 104 E N 0.975 121.107 120.200 -0.112 0.000 2.389 104 E HA -0.226 4.124 4.350 0.000 0.000 0.243 104 E C -0.417 176.160 176.600 -0.038 0.000 1.154 104 E CA 0.518 56.882 56.400 -0.059 0.000 0.723 104 E CB -0.788 28.881 29.700 -0.052 0.000 1.261 104 E HN 0.329 nan 8.360 nan 0.000 0.390 105 D N -0.867 119.525 120.400 -0.013 0.000 2.812 105 D HA 0.162 4.803 4.640 0.000 0.000 0.210 105 D C -2.751 173.601 176.300 0.086 0.000 1.260 105 D CA -1.335 52.674 54.000 0.015 0.000 0.817 105 D CB 1.484 42.297 40.800 0.021 0.000 1.694 105 D HN -0.236 nan 8.370 nan 0.000 0.530 106 P HA 0.095 nan 4.420 nan 0.000 0.270 106 P C 0.306 177.539 177.300 -0.111 0.000 1.223 106 P CA -0.497 62.569 63.100 -0.056 0.000 0.785 106 P CB 0.454 31.980 31.700 -0.289 0.000 0.923 107 V N -0.520 119.248 119.914 -0.242 0.000 3.096 107 V HA 0.269 4.390 4.120 0.000 0.000 0.306 107 V C 0.642 176.708 176.094 -0.047 0.000 1.088 107 V CA -0.083 61.910 62.300 -0.513 0.000 1.129 107 V CB -0.525 31.053 31.823 -0.409 0.000 1.014 107 V HN 0.764 nan 8.190 nan 0.000 0.486 108 T N 0.566 115.084 114.554 -0.060 0.000 2.899 108 T HA 0.456 4.807 4.350 0.000 0.000 0.284 108 T C 0.998 175.733 174.700 0.059 0.000 1.004 108 T CA -0.099 62.045 62.100 0.073 0.000 1.043 108 T CB 1.437 70.357 68.868 0.087 0.000 1.013 108 T HN 0.592 nan 8.240 nan 0.000 0.518 109 V N 0.944 120.894 119.914 0.059 0.000 2.407 109 V HA -0.110 4.011 4.120 0.000 0.000 0.248 109 V C 2.891 178.894 176.094 -0.151 0.000 1.055 109 V CA 1.930 64.230 62.300 0.000 0.000 1.049 109 V CB -0.939 30.941 31.823 0.095 0.000 0.662 109 V HN 1.002 nan 8.190 nan 0.000 0.455 110 E N -0.300 119.797 120.200 -0.172 0.000 2.106 110 E HA -0.248 4.102 4.350 0.000 0.000 0.192 110 E C 2.136 178.562 176.600 -0.290 0.000 0.984 110 E CA 1.549 57.670 56.400 -0.465 0.000 0.806 110 E CB -0.183 29.431 29.700 -0.144 0.000 0.750 110 E HN 0.726 nan 8.360 nan 0.000 0.458 111 Y N 0.990 121.173 120.300 -0.194 0.000 2.133 111 Y HA -0.192 4.358 4.550 0.000 0.000 0.287 111 Y C 2.322 178.120 175.900 -0.171 0.000 1.134 111 Y CA 1.444 59.453 58.100 -0.152 0.000 1.133 111 Y CB -0.360 38.023 38.460 -0.128 0.000 0.987 111 Y HN 0.043 nan 8.280 nan 0.000 0.502 112 L N -0.130 121.111 121.223 0.030 0.000 2.127 112 L HA -0.204 4.136 4.340 0.000 0.000 0.211 112 L C 1.880 178.656 176.870 -0.157 0.000 1.089 112 L CA 2.491 57.321 54.840 -0.017 0.000 0.757 112 L CB -1.215 40.831 42.059 -0.022 0.000 0.899 112 L HN 0.376 nan 8.230 nan 0.000 0.434 113 T N -0.522 113.852 114.554 -0.300 0.000 2.770 113 T HA -0.199 4.151 4.350 0.000 0.000 0.263 113 T C 1.894 176.196 174.700 -0.663 0.000 1.039 113 T CA 1.468 63.316 62.100 -0.420 0.000 1.142 113 T CB -0.161 68.383 68.868 -0.541 0.000 0.868 113 T HN 0.327 nan 8.240 nan 0.000 0.435 114 R N -0.263 119.736 120.500 -0.835 0.000 2.117 114 R HA -0.175 4.165 4.340 0.000 0.000 0.243 114 R C 2.256 178.221 176.300 -0.560 0.000 1.143 114 R CA 1.463 57.004 56.100 -0.932 0.000 0.968 114 R CB -0.476 29.452 30.300 -0.620 0.000 0.863 114 R HN 0.493 nan 8.270 nan 0.000 0.444 115 Y N 0.304 120.267 120.300 -0.561 0.000 2.133 115 Y HA -0.151 4.399 4.550 0.000 0.000 0.287 115 Y C 1.976 177.704 175.900 -0.287 0.000 1.134 115 Y CA 1.701 59.565 58.100 -0.394 0.000 1.133 115 Y CB -0.387 37.867 38.460 -0.344 0.000 0.987 115 Y HN -0.128 nan 8.280 nan 0.000 0.502 116 V N 0.781 120.487 119.914 -0.346 0.000 2.332 116 V HA -0.355 3.766 4.120 0.000 0.000 0.248 116 V C 2.696 178.542 176.094 -0.413 0.000 1.055 116 V CA 1.894 63.956 62.300 -0.395 0.000 1.038 116 V CB -1.710 29.968 31.823 -0.240 0.000 0.651 116 V HN 0.577 nan 8.190 nan 0.000 0.450 117 A N 0.562 123.165 122.820 -0.362 0.000 1.902 117 A HA -0.100 4.220 4.320 0.000 0.000 0.217 117 A C 2.429 179.891 177.584 -0.204 0.000 1.181 117 A CA 1.954 53.846 52.037 -0.241 0.000 0.623 117 A CB -1.200 17.662 19.000 -0.230 0.000 0.818 117 A HN 0.538 nan 8.150 nan 0.000 0.443 118 G N -0.653 107.977 108.800 -0.282 0.000 2.422 118 G HA2 -0.088 3.872 3.960 0.000 0.000 0.218 118 G HA3 -0.088 3.872 3.960 0.000 0.000 0.218 118 G C 1.479 176.268 174.900 -0.185 0.000 1.146 118 G CA 1.203 46.179 45.100 -0.206 0.000 0.769 118 G HN 0.324 nan 8.290 nan 0.000 0.547 119 V N 0.424 120.136 119.914 -0.337 0.000 2.358 119 V HA -0.230 3.890 4.120 0.000 0.000 0.246 119 V C 2.876 178.969 176.094 -0.001 0.000 1.047 119 V CA 2.142 64.320 62.300 -0.202 0.000 1.035 119 V CB -0.570 30.997 31.823 -0.427 0.000 0.658 119 V HN 0.420 nan 8.190 nan 0.000 0.452 120 Q N -0.665 119.050 119.800 -0.142 0.000 2.046 120 Q HA -0.237 4.103 4.340 0.000 0.000 0.200 120 Q C 2.456 178.543 176.000 0.146 0.000 0.975 120 Q CA 1.514 57.333 55.803 0.026 0.000 0.836 120 Q CB -0.298 28.389 28.738 -0.085 0.000 0.896 120 Q HN 0.537 nan 8.270 nan 0.000 0.428 121 Q N 1.413 121.250 119.800 0.062 0.000 2.061 121 Q HA -0.221 4.120 4.340 0.000 0.000 0.204 121 Q C 2.015 178.072 176.000 0.096 0.000 0.984 121 Q CA 1.582 57.425 55.803 0.067 0.000 0.846 121 Q CB -0.195 28.564 28.738 0.034 0.000 0.902 121 Q HN 0.261 nan 8.270 nan 0.000 0.421 122 R N -0.874 119.695 120.500 0.116 0.000 2.117 122 R HA -0.184 4.156 4.340 0.000 0.000 0.243 122 R C 1.807 178.179 176.300 0.120 0.000 1.143 122 R CA 1.541 57.705 56.100 0.105 0.000 0.968 122 R CB -0.230 30.137 30.300 0.111 0.000 0.863 122 R HN 0.285 nan 8.270 nan 0.000 0.444 123 Y N -0.213 120.115 120.300 0.045 0.000 2.632 123 Y HA -0.072 4.478 4.550 0.000 0.000 0.301 123 Y C 2.189 178.070 175.900 -0.031 0.000 1.172 123 Y CA 1.380 59.482 58.100 0.004 0.000 1.328 123 Y CB 0.133 38.593 38.460 0.001 0.000 1.016 123 Y HN 0.232 nan 8.280 nan 0.000 0.529 124 T N -2.984 111.631 114.554 0.100 0.000 3.044 124 T HA -0.016 4.334 4.350 0.000 0.000 0.250 124 T C 0.965 175.634 174.700 -0.053 0.000 1.081 124 T CA 0.320 62.427 62.100 0.011 0.000 1.040 124 T CB -0.042 68.826 68.868 -0.000 0.000 0.962 124 T HN 0.472 nan 8.240 nan 0.000 0.506 125 Q N 0.508 120.282 119.800 -0.043 0.000 2.139 125 Q HA 0.504 4.844 4.340 0.000 0.000 0.301 125 Q C -1.037 174.921 176.000 -0.071 0.000 0.874 125 Q CA -0.587 55.178 55.803 -0.065 0.000 1.116 125 Q CB 0.758 29.468 28.738 -0.048 0.000 1.278 125 Q HN 0.172 nan 8.270 nan 0.000 0.426 126 S N -0.021 115.618 115.700 -0.101 0.000 2.513 126 S HA 0.764 5.235 4.470 0.000 0.000 0.299 126 S C 0.040 174.555 174.600 -0.140 0.000 1.087 126 S CA -0.461 57.660 58.200 -0.133 0.000 1.012 126 S CB 1.701 64.777 63.200 -0.207 0.000 1.044 126 S HN 0.514 nan 8.310 nan 0.000 0.485 127 G N 0.101 108.819 108.800 -0.137 0.000 2.569 127 G HA2 0.458 4.418 3.960 0.000 0.000 0.249 127 G HA3 0.458 4.418 3.960 0.000 0.000 0.249 127 G C 1.072 175.873 174.900 -0.165 0.000 1.216 127 G CA 0.107 45.113 45.100 -0.157 0.000 0.845 127 G HN 1.501 nan 8.290 nan 0.000 0.568 128 G N -1.578 107.103 108.800 -0.199 0.000 2.189 128 G HA2 0.005 3.965 3.960 0.000 0.000 0.267 128 G HA3 0.005 3.965 3.960 0.000 0.000 0.267 128 G C 0.387 175.335 174.900 0.081 0.000 0.975 128 G CA 1.216 46.279 45.100 -0.061 0.000 0.644 128 G HN 2.134 nan 8.290 nan 0.000 0.537 129 V N -2.707 117.189 119.914 -0.030 0.000 2.962 129 V HA 0.957 5.078 4.120 0.000 0.000 0.313 129 V C -0.060 176.021 176.094 -0.022 0.000 1.099 129 V CA -0.806 61.468 62.300 -0.045 0.000 0.971 129 V CB 1.777 33.474 31.823 -0.211 0.000 1.028 129 V HN 0.917 nan 8.190 nan 0.000 0.430 130 R N 2.181 122.679 120.500 -0.003 0.000 2.643 130 R HA 0.814 5.155 4.340 0.000 0.000 0.272 130 R C -2.821 173.468 176.300 -0.018 0.000 0.995 130 R CA -1.813 54.285 56.100 -0.004 0.000 1.032 130 R CB 1.082 31.382 30.300 -0.000 0.000 1.126 130 R HN 0.510 nan 8.270 nan 0.000 0.505 131 P HA 0.018 nan 4.420 nan 0.000 0.271 131 P C -0.990 176.263 177.300 -0.078 0.000 1.233 131 P CA -0.159 62.951 63.100 0.016 0.000 0.789 131 P CB 0.280 32.011 31.700 0.053 0.000 0.951 132 F N 0.215 120.136 119.950 -0.047 0.000 2.506 132 F HA 0.258 4.785 4.527 0.000 0.000 0.371 132 F C 1.779 177.552 175.800 -0.046 0.000 1.078 132 F CA 0.377 58.315 58.000 -0.103 0.000 1.195 132 F CB -0.069 38.812 39.000 -0.197 0.000 1.099 132 F HN 0.275 nan 8.300 nan 0.000 0.548 133 G N 3.891 112.763 108.800 0.120 0.000 3.401 133 G HA2 0.419 4.379 3.960 0.000 0.000 0.251 133 G HA3 0.419 4.379 3.960 0.000 0.000 0.251 133 G C -0.685 174.280 174.900 0.107 0.000 0.960 133 G CA -0.054 45.104 45.100 0.098 0.000 1.900 133 G HN 0.430 nan 8.290 nan 0.000 0.645 134 V N -0.391 119.590 119.914 0.112 0.000 2.971 134 V HA 0.639 4.759 4.120 0.000 0.000 0.309 134 V C -0.377 175.756 176.094 0.065 0.000 1.130 134 V CA -0.803 61.551 62.300 0.091 0.000 0.964 134 V CB 2.359 34.182 31.823 0.001 0.000 1.029 134 V HN 0.260 nan 8.190 nan 0.000 0.427 135 S N 1.576 117.329 115.700 0.088 0.000 2.526 135 S HA 0.836 5.306 4.470 0.000 0.000 0.293 135 S C -0.251 174.392 174.600 0.072 0.000 1.092 135 S CA -0.547 57.682 58.200 0.048 0.000 0.980 135 S CB 2.079 65.294 63.200 0.024 0.000 1.048 135 S HN 1.071 nan 8.310 nan 0.000 0.483 136 T N 0.386 114.962 114.554 0.036 0.000 2.930 136 T HA 0.798 5.148 4.350 0.000 0.000 0.290 136 T C -1.018 173.695 174.700 0.022 0.000 1.052 136 T CA -0.839 61.292 62.100 0.051 0.000 1.017 136 T CB 0.714 69.593 68.868 0.019 0.000 1.137 136 T HN 0.411 nan 8.240 nan 0.000 0.511 137 L N 1.880 123.115 121.223 0.020 0.000 2.376 137 L HA 0.585 4.925 4.340 0.000 0.000 0.275 137 L C -0.952 175.934 176.870 0.027 0.000 0.987 137 L CA -0.905 53.938 54.840 0.005 0.000 0.828 137 L CB 1.658 43.690 42.059 -0.045 0.000 1.249 137 L HN 0.634 nan 8.230 nan 0.000 0.409 138 I N 3.059 123.666 120.570 0.062 0.000 2.406 138 I HA 0.737 4.907 4.170 0.000 0.000 0.290 138 I C -0.133 176.022 176.117 0.065 0.000 0.999 138 I CA -0.294 61.034 61.300 0.047 0.000 1.124 138 I CB 2.004 40.025 38.000 0.035 0.000 1.289 138 I HN 0.641 nan 8.210 nan 0.000 0.441 139 A N 4.287 127.109 122.820 0.004 0.000 2.556 139 A HA 1.026 5.346 4.320 0.000 0.000 0.294 139 A C -0.352 177.179 177.584 -0.087 0.000 1.091 139 A CA -0.218 51.798 52.037 -0.035 0.000 0.704 139 A CB 1.996 20.962 19.000 -0.057 0.000 1.300 139 A HN 0.937 nan 8.150 nan 0.000 0.406 140 G N -0.836 107.856 108.800 -0.179 0.000 2.344 140 G HA2 0.503 4.464 3.960 0.000 0.000 0.282 140 G HA3 0.503 4.464 3.960 0.000 0.000 0.282 140 G C -1.894 172.793 174.900 -0.356 0.000 1.281 140 G CA -0.657 44.336 45.100 -0.179 0.000 0.877 140 G HN 0.824 nan 8.290 nan 0.000 0.494 141 F N 1.186 121.196 119.950 0.101 0.000 2.518 141 F HA 0.446 4.973 4.527 0.000 0.000 0.323 141 F C -0.095 175.826 175.800 0.202 0.000 1.129 141 F CA -0.666 57.414 58.000 0.132 0.000 0.920 141 F CB 2.054 41.118 39.000 0.108 0.000 1.160 141 F HN 0.227 nan 8.300 nan 0.000 0.440 142 D N 3.841 124.427 120.400 0.309 0.000 2.419 142 D HA 0.040 4.680 4.640 0.000 0.000 0.236 142 D C -2.068 174.352 176.300 0.200 0.000 1.165 142 D CA -1.087 53.057 54.000 0.239 0.000 0.882 142 D CB 0.381 41.282 40.800 0.168 0.000 1.201 142 D HN 0.225 nan 8.370 nan 0.000 0.443 143 P HA 0.009 nan 4.420 nan 0.000 0.233 143 P C -0.706 176.612 177.300 0.031 0.000 1.576 143 P CA 0.859 63.958 63.100 -0.002 0.000 0.962 143 P CB 0.016 31.674 31.700 -0.071 0.000 1.859 144 D N -0.243 120.206 120.400 0.082 0.000 6.588 144 D HA -0.118 4.522 4.640 0.000 0.000 0.295 144 D C -1.200 175.184 176.300 0.141 0.000 2.143 144 D CA -0.316 53.754 54.000 0.118 0.000 1.663 144 D CB -0.628 40.269 40.800 0.161 0.000 1.101 144 D HN 0.222 nan 8.370 nan 0.000 0.951 145 E N -0.266 120.134 120.200 0.332 0.000 6.122 145 E HA -0.169 4.181 4.350 0.000 0.000 0.406 145 E C -2.461 174.303 176.600 0.273 0.000 0.703 145 E CA 0.299 56.863 56.400 0.273 0.000 1.006 145 E CB -0.135 29.658 29.700 0.154 0.000 0.811 145 E HN 0.273 nan 8.360 nan 0.000 0.341 146 P HA 0.061 nan 4.420 nan 0.000 0.269 146 P C -0.847 176.290 177.300 -0.272 0.000 1.209 146 P CA 0.353 63.224 63.100 -0.382 0.000 0.776 146 P CB 0.622 32.233 31.700 -0.148 0.000 0.876 147 K N 2.392 122.562 120.400 -0.383 0.000 2.324 147 K HA 0.600 4.920 4.320 0.000 0.000 0.253 147 K C -0.777 175.740 176.600 -0.138 0.000 0.932 147 K CA -0.938 55.251 56.287 -0.164 0.000 0.799 147 K CB 2.146 34.649 32.500 0.005 0.000 1.154 147 K HN 0.387 nan 8.250 nan 0.000 0.425 148 L N 2.947 124.069 121.223 -0.169 0.000 2.476 148 L HA 0.478 4.819 4.340 0.000 0.000 0.269 148 L C -1.953 174.818 176.870 -0.165 0.000 0.965 148 L CA -0.426 54.359 54.840 -0.091 0.000 0.845 148 L CB 1.245 43.257 42.059 -0.077 0.000 1.259 148 L HN 0.568 nan 8.230 nan 0.000 0.403 149 Y N 2.436 122.789 120.300 0.089 0.000 2.605 149 Y HA 0.695 5.245 4.550 0.000 0.000 0.343 149 Y C -0.488 175.495 175.900 0.139 0.000 1.036 149 Y CA -0.533 57.671 58.100 0.173 0.000 1.065 149 Y CB 2.086 40.638 38.460 0.154 0.000 1.288 149 Y HN 0.580 nan 8.280 nan 0.000 0.481 150 Q N 1.374 121.409 119.800 0.392 0.000 2.372 150 Q HA 0.591 4.932 4.340 0.000 0.000 0.273 150 Q C -1.508 174.631 176.000 0.233 0.000 1.078 150 Q CA -0.725 55.192 55.803 0.189 0.000 0.806 150 Q CB 2.550 31.281 28.738 -0.011 0.000 1.332 150 Q HN 0.869 nan 8.270 nan 0.000 0.435 151 T N -0.085 114.543 114.554 0.124 0.000 2.916 151 T HA 0.743 5.093 4.350 0.000 0.000 0.292 151 T C -0.788 173.949 174.700 0.061 0.000 1.055 151 T CA -0.698 61.469 62.100 0.113 0.000 1.009 151 T CB 1.949 70.836 68.868 0.032 0.000 1.118 151 T HN 0.680 nan 8.240 nan 0.000 0.497 152 E N 0.659 120.897 120.200 0.063 0.000 2.429 152 E HA 0.459 4.809 4.350 0.000 0.000 0.276 152 E C -2.620 174.008 176.600 0.046 0.000 0.953 152 E CA -2.510 53.919 56.400 0.048 0.000 0.787 152 E CB 1.393 31.126 29.700 0.054 0.000 1.307 152 E HN 0.211 nan 8.360 nan 0.000 0.458 153 P HA -0.355 nan 4.420 nan 0.000 0.219 153 P C 1.568 178.909 177.300 0.067 0.000 1.158 153 P CA 2.703 65.848 63.100 0.075 0.000 0.895 153 P CB -0.018 31.727 31.700 0.076 0.000 0.792 154 S N -2.066 113.664 115.700 0.050 0.000 2.400 154 S HA -0.067 4.403 4.470 0.000 0.000 0.232 154 S C 1.801 176.431 174.600 0.051 0.000 1.025 154 S CA 1.525 59.749 58.200 0.040 0.000 0.993 154 S CB -1.422 61.798 63.200 0.034 0.000 0.808 154 S HN 0.373 nan 8.310 nan 0.000 0.478 155 G N 0.315 109.151 108.800 0.060 0.000 2.184 155 G HA2 -0.132 3.829 3.960 0.000 0.000 0.206 155 G HA3 -0.132 3.829 3.960 0.000 0.000 0.206 155 G C 0.013 174.989 174.900 0.126 0.000 0.995 155 G CA -0.068 45.070 45.100 0.063 0.000 0.651 155 G HN 0.487 nan 8.290 nan 0.000 0.511 156 I N 1.220 121.863 120.570 0.122 0.000 2.519 156 I HA 0.530 4.700 4.170 0.000 0.000 0.287 156 I C 0.601 176.855 176.117 0.228 0.000 1.047 156 I CA -0.401 60.981 61.300 0.138 0.000 1.381 156 I CB 0.515 38.561 38.000 0.077 0.000 1.417 156 I HN 0.349 nan 8.210 nan 0.000 0.540 157 Y N 2.932 123.274 120.300 0.071 0.000 2.597 157 Y HA 0.748 5.299 4.550 0.000 0.000 0.340 157 Y C -0.686 175.321 175.900 0.180 0.000 1.097 157 Y CA -1.307 56.867 58.100 0.124 0.000 1.037 157 Y CB 1.372 39.871 38.460 0.065 0.000 1.305 157 Y HN 0.622 nan 8.280 nan 0.000 0.463 158 S N 0.006 115.880 115.700 0.290 0.000 2.615 158 S HA 0.657 5.127 4.470 0.000 0.000 0.268 158 S C -1.344 173.428 174.600 0.286 0.000 1.146 158 S CA -0.626 57.672 58.200 0.163 0.000 0.818 158 S CB 0.772 63.937 63.200 -0.058 0.000 1.111 158 S HN 1.455 nan 8.310 nan 0.000 0.465 159 S N -0.297 115.325 115.700 -0.130 0.000 2.565 159 S HA 0.833 5.303 4.470 0.000 0.000 0.290 159 S C -1.405 172.954 174.600 -0.403 0.000 1.150 159 S CA -0.622 57.314 58.200 -0.440 0.000 1.058 159 S CB 0.124 62.795 63.200 -0.881 0.000 1.032 159 S HN 0.732 nan 8.310 nan 0.000 0.510 160 W N 0.186 121.322 121.300 -0.272 0.000 2.864 160 W HA 0.554 5.215 4.660 0.000 0.000 0.343 160 W C 1.088 177.461 176.519 -0.243 0.000 1.109 160 W CA -0.853 56.366 57.345 -0.211 0.000 1.192 160 W CB 1.625 30.982 29.460 -0.170 0.000 1.426 160 W HN 0.661 nan 8.180 nan 0.000 0.529 161 S N 0.956 116.613 115.700 -0.072 0.000 2.414 161 S HA 0.381 4.852 4.470 0.000 0.000 0.227 161 S C 0.333 174.694 174.600 -0.397 0.000 1.022 161 S CA 0.929 58.990 58.200 -0.232 0.000 0.958 161 S CB 0.018 63.020 63.200 -0.329 0.000 0.797 161 S HN 0.489 nan 8.310 nan 0.000 0.493 162 A N 0.451 123.094 122.820 -0.294 0.000 2.594 162 A HA 0.753 5.073 4.320 0.000 0.000 0.296 162 A C -1.297 176.238 177.584 -0.081 0.000 1.061 162 A CA -0.582 51.310 52.037 -0.241 0.000 0.689 162 A CB 1.565 20.305 19.000 -0.432 0.000 1.280 162 A HN 0.072 nan 8.150 nan 0.000 0.406 163 Q N -0.167 119.532 119.800 -0.168 0.000 2.633 163 Q HA 0.774 5.114 4.340 0.000 0.000 0.289 163 Q C -1.079 174.743 176.000 -0.298 0.000 0.940 163 Q CA 0.247 55.829 55.803 -0.368 0.000 0.785 163 Q CB 1.986 30.237 28.738 -0.812 0.000 1.467 163 Q HN 1.511 nan 8.270 nan 0.000 0.401 164 T N 1.567 115.920 114.554 -0.334 0.000 2.894 164 T HA 0.842 5.192 4.350 0.000 0.000 0.309 164 T C -1.396 173.162 174.700 -0.237 0.000 1.208 164 T CA -0.287 61.678 62.100 -0.226 0.000 1.016 164 T CB 0.642 69.423 68.868 -0.145 0.000 1.192 164 T HN 0.726 nan 8.240 nan 0.000 0.491 165 I N -0.105 120.359 120.570 -0.177 0.000 3.095 165 I HA 0.924 5.094 4.170 0.000 0.000 0.310 165 I C 0.211 176.264 176.117 -0.108 0.000 1.196 165 I CA -0.743 60.471 61.300 -0.142 0.000 0.985 165 I CB 1.748 39.672 38.000 -0.128 0.000 1.250 165 I HN 1.175 nan 8.210 nan 0.000 0.446 166 G N 2.801 111.554 108.800 -0.078 0.000 2.483 166 G HA2 -0.047 3.913 3.960 0.000 0.000 0.521 166 G HA3 -0.047 3.913 3.960 0.000 0.000 0.521 166 G C -0.674 174.192 174.900 -0.056 0.000 1.278 166 G CA -0.451 44.610 45.100 -0.066 0.000 0.965 166 G HN 1.244 nan 8.290 nan 0.000 0.504 167 R N 0.183 120.652 120.500 -0.051 0.000 2.570 167 R HA 0.392 4.732 4.340 0.000 0.000 0.277 167 R C 0.722 176.993 176.300 -0.047 0.000 1.039 167 R CA 0.724 56.798 56.100 -0.042 0.000 1.065 167 R CB -0.323 29.953 30.300 -0.039 0.000 0.964 167 R HN 1.066 nan 8.270 nan 0.000 0.428 168 N N 0.244 118.921 118.700 -0.038 0.000 2.753 168 N HA -0.271 4.469 4.740 0.000 0.000 0.251 168 N C 0.436 175.921 175.510 -0.042 0.000 1.097 168 N CA 1.007 54.036 53.050 -0.036 0.000 0.786 168 N CB -0.859 37.604 38.487 -0.040 0.000 1.137 168 N HN 0.872 nan 8.380 nan 0.000 0.566 169 S N -0.602 115.068 115.700 -0.050 0.000 2.474 169 S HA -0.094 4.376 4.470 0.000 0.000 0.235 169 S C 1.666 176.239 174.600 -0.044 0.000 0.997 169 S CA 1.052 59.214 58.200 -0.063 0.000 0.949 169 S CB 0.089 63.238 63.200 -0.085 0.000 0.766 169 S HN 0.271 nan 8.310 nan 0.000 0.517 170 K N 1.616 122.000 120.400 -0.027 0.000 2.002 170 K HA -0.010 4.310 4.320 0.000 0.000 0.209 170 K C 2.312 178.917 176.600 0.008 0.000 1.048 170 K CA 2.096 58.378 56.287 -0.008 0.000 0.930 170 K CB -1.135 31.364 32.500 -0.002 0.000 0.714 170 K HN 0.441 nan 8.250 nan 0.000 0.438 171 T N 0.130 114.687 114.554 0.006 0.000 2.580 171 T HA -0.183 4.168 4.350 0.000 0.000 0.265 171 T C 1.745 176.473 174.700 0.048 0.000 1.063 171 T CA 1.751 63.864 62.100 0.022 0.000 1.170 171 T CB -0.622 68.247 68.868 0.002 0.000 0.863 171 T HN 0.151 nan 8.240 nan 0.000 0.418 172 V N 1.572 121.495 119.914 0.015 0.000 2.594 172 V HA -0.129 3.991 4.120 0.000 0.000 0.253 172 V C 2.474 178.626 176.094 0.096 0.000 1.069 172 V CA 2.040 64.360 62.300 0.034 0.000 1.082 172 V CB -0.588 31.207 31.823 -0.046 0.000 0.680 172 V HN 0.373 nan 8.190 nan 0.000 0.469 173 R N -0.506 120.021 120.500 0.045 0.000 2.075 173 R HA -0.166 4.174 4.340 0.000 0.000 0.232 173 R C 2.276 178.629 176.300 0.089 0.000 1.126 173 R CA 1.878 58.003 56.100 0.042 0.000 0.963 173 R CB -0.255 30.044 30.300 -0.001 0.000 0.858 173 R HN 0.547 nan 8.270 nan 0.000 0.435 174 E N 0.124 120.378 120.200 0.090 0.000 2.049 174 E HA -0.227 4.124 4.350 0.000 0.000 0.198 174 E C 1.492 178.160 176.600 0.113 0.000 1.007 174 E CA 1.707 58.160 56.400 0.088 0.000 0.809 174 E CB -0.430 29.318 29.700 0.081 0.000 0.749 174 E HN 0.335 nan 8.360 nan 0.000 0.450 175 F N 0.657 120.617 119.950 0.016 0.000 2.043 175 F HA -0.252 4.276 4.527 0.000 0.000 0.297 175 F C 1.892 177.717 175.800 0.042 0.000 1.121 175 F CA 1.694 59.709 58.000 0.024 0.000 1.199 175 F CB -0.360 38.648 39.000 0.014 0.000 0.968 175 F HN 0.003 nan 8.300 nan 0.000 0.478 176 L N 0.076 121.437 121.223 0.231 0.000 2.079 176 L HA -0.222 4.118 4.340 0.000 0.000 0.210 176 L C 2.372 179.278 176.870 0.060 0.000 1.081 176 L CA 1.667 56.589 54.840 0.137 0.000 0.752 176 L CB -0.816 41.333 42.059 0.151 0.000 0.896 176 L HN 0.254 nan 8.230 nan 0.000 0.433 177 E N 0.606 120.836 120.200 0.050 0.000 2.204 177 E HA -0.186 4.164 4.350 0.000 0.000 0.194 177 E C 1.256 177.864 176.600 0.014 0.000 0.989 177 E CA 0.940 57.369 56.400 0.049 0.000 0.824 177 E CB 0.037 29.769 29.700 0.052 0.000 0.756 177 E HN 0.516 nan 8.360 nan 0.000 0.477 178 K N -0.286 120.083 120.400 -0.052 0.000 2.699 178 K HA 0.211 4.531 4.320 0.000 0.000 0.210 178 K C 0.360 176.849 176.600 -0.185 0.000 1.076 178 K CA -0.071 56.164 56.287 -0.087 0.000 1.109 178 K CB 0.520 32.974 32.500 -0.076 0.000 0.862 178 K HN -0.106 nan 8.250 nan 0.000 0.470 179 N N -0.143 118.442 118.700 -0.191 0.000 1.986 179 N HA 0.049 4.789 4.740 0.000 0.000 0.227 179 N C -1.350 174.119 175.510 -0.069 0.000 1.387 179 N CA -0.115 52.774 53.050 -0.268 0.000 0.810 179 N CB 0.647 38.697 38.487 -0.729 0.000 1.140 179 N HN 0.206 nan 8.380 nan 0.000 0.504 183 P HA 0.027 nan 4.420 nan 0.000 0.212 183 P C 0.759 178.066 177.300 0.010 0.000 0.974 183 P CA 0.763 63.846 63.100 -0.029 0.000 1.226 183 P CB -0.441 31.275 31.700 0.026 0.000 1.258 184 A N 2.381 125.201 122.820 0.000 0.000 2.272 184 A HA -0.052 4.269 4.320 0.000 0.000 0.213 184 A C 0.950 178.554 177.584 0.034 0.000 1.183 184 A CA 1.298 53.345 52.037 0.017 0.000 0.719 184 A CB -0.407 18.597 19.000 0.006 0.000 0.771 184 A HN 0.395 nan 8.150 nan 0.000 0.484 185 T N -2.568 112.012 114.554 0.044 0.000 2.906 185 T HA 0.366 4.716 4.350 0.000 0.000 0.295 185 T C 1.124 175.867 174.700 0.071 0.000 1.075 185 T CA -0.294 61.840 62.100 0.055 0.000 1.005 185 T CB 1.928 70.829 68.868 0.056 0.000 1.136 185 T HN -0.143 nan 8.240 nan 0.000 0.498 186 V N 1.020 120.979 119.914 0.075 0.000 2.427 186 V HA -0.103 4.017 4.120 0.000 0.000 0.248 186 V C 2.493 178.645 176.094 0.096 0.000 1.051 186 V CA 1.856 64.204 62.300 0.080 0.000 1.048 186 V CB -0.480 31.388 31.823 0.076 0.000 0.666 186 V HN 0.937 nan 8.190 nan 0.000 0.456 187 E N 0.954 121.233 120.200 0.133 0.000 2.017 187 E HA -0.277 4.073 4.350 0.000 0.000 0.193 187 E C 2.216 178.956 176.600 0.234 0.000 0.997 187 E CA 1.712 58.254 56.400 0.236 0.000 0.804 187 E CB -0.139 29.674 29.700 0.188 0.000 0.757 187 E HN 0.860 nan 8.360 nan 0.000 0.448 188 E N -0.004 120.285 120.200 0.149 0.000 2.409 188 E HA -0.162 4.188 4.350 0.000 0.000 0.198 188 E C 2.150 178.810 176.600 0.099 0.000 1.024 188 E CA 0.873 57.349 56.400 0.126 0.000 0.861 188 E CB -0.351 29.395 29.700 0.077 0.000 0.788 188 E HN 0.242 nan 8.360 nan 0.000 0.521 189 C N 0.267 119.616 119.300 0.081 0.000 2.505 189 C HA 0.037 4.497 4.460 0.000 0.000 0.279 189 C C 2.550 177.553 174.990 0.023 0.000 1.316 189 C CA 0.372 59.430 59.018 0.068 0.000 1.720 189 C CB -0.655 27.128 27.740 0.072 0.000 2.050 189 C HN 0.391 nan 8.230 nan 0.000 0.493 190 V N 1.556 121.442 119.914 -0.047 0.000 2.407 190 V HA -0.198 3.923 4.120 0.000 0.000 0.248 190 V C 2.603 178.534 176.094 -0.272 0.000 1.055 190 V CA 2.297 64.451 62.300 -0.243 0.000 1.049 190 V CB -0.865 30.644 31.823 -0.523 0.000 0.662 190 V HN 0.615 nan 8.190 nan 0.000 0.455 191 K N 0.066 120.427 120.400 -0.064 0.000 2.002 191 K HA -0.205 4.115 4.320 0.000 0.000 0.209 191 K C 2.181 178.841 176.600 0.100 0.000 1.048 191 K CA 1.715 58.080 56.287 0.129 0.000 0.930 191 K CB -0.306 32.369 32.500 0.291 0.000 0.714 191 K HN 0.332 nan 8.250 nan 0.000 0.438 192 L N 1.485 122.780 121.223 0.120 0.000 2.187 192 L HA -0.145 4.195 4.340 0.000 0.000 0.213 192 L C 1.859 178.827 176.870 0.163 0.000 1.100 192 L CA 1.889 56.842 54.840 0.188 0.000 0.765 192 L CB -0.635 41.534 42.059 0.183 0.000 0.904 192 L HN 0.229 nan 8.230 nan 0.000 0.437 193 T N -1.605 112.981 114.554 0.054 0.000 2.851 193 T HA -0.083 4.267 4.350 0.000 0.000 0.262 193 T C 1.904 176.566 174.700 -0.063 0.000 1.043 193 T CA 1.449 63.546 62.100 -0.004 0.000 1.140 193 T CB -0.171 68.667 68.868 -0.050 0.000 0.872 193 T HN 0.196 nan 8.240 nan 0.000 0.446 194 V N 1.506 121.371 119.914 -0.081 0.000 2.358 194 V HA -0.119 4.001 4.120 0.000 0.000 0.246 194 V C 2.575 178.600 176.094 -0.114 0.000 1.047 194 V CA 1.444 63.690 62.300 -0.090 0.000 1.035 194 V CB -0.607 31.182 31.823 -0.056 0.000 0.658 194 V HN 0.343 nan 8.190 nan 0.000 0.452 195 R N 1.089 121.538 120.500 -0.085 0.000 2.096 195 R HA -0.187 4.153 4.340 0.000 0.000 0.240 195 R C 2.657 178.571 176.300 -0.643 0.000 1.139 195 R CA 1.969 57.955 56.100 -0.192 0.000 0.952 195 R CB -0.621 29.727 30.300 0.081 0.000 0.854 195 R HN 0.718 nan 8.270 nan 0.000 0.436 196 S N 0.668 115.969 115.700 -0.665 0.000 2.399 196 S HA -0.099 4.371 4.470 0.000 0.000 0.231 196 S C 2.014 176.351 174.600 -0.439 0.000 1.022 196 S CA 0.917 58.624 58.200 -0.822 0.000 0.983 196 S CB -0.336 62.746 63.200 -0.197 0.000 0.803 196 S HN 0.237 nan 8.310 nan 0.000 0.480 197 L N 0.519 121.578 121.223 -0.273 0.000 2.179 197 L HA 0.161 4.501 4.340 0.000 0.000 0.208 197 L C 2.365 179.128 176.870 -0.177 0.000 1.096 197 L CA 0.668 55.397 54.840 -0.186 0.000 0.779 197 L CB -0.408 41.571 42.059 -0.134 0.000 0.922 197 L HN 0.313 nan 8.230 nan 0.000 0.443 198 L N -0.594 120.511 121.223 -0.197 0.000 2.275 198 L HA -0.145 4.195 4.340 0.000 0.000 0.215 198 L C 2.279 179.056 176.870 -0.155 0.000 1.119 198 L CA 0.571 55.323 54.840 -0.147 0.000 0.790 198 L CB -0.459 41.527 42.059 -0.121 0.000 0.919 198 L HN 0.266 nan 8.230 nan 0.000 0.443 199 E N -0.263 119.796 120.200 -0.234 0.000 2.409 199 E HA -0.099 4.252 4.350 0.000 0.000 0.198 199 E C 1.775 178.310 176.600 -0.108 0.000 1.024 199 E CA 0.872 57.164 56.400 -0.180 0.000 0.861 199 E CB 0.308 29.858 29.700 -0.249 0.000 0.788 199 E HN 0.386 nan 8.360 nan 0.000 0.521 200 V N -1.002 118.846 119.914 -0.110 0.000 3.368 200 V HA -0.027 4.093 4.120 0.000 0.000 0.255 200 V C 1.891 177.944 176.094 -0.068 0.000 1.466 200 V CA 0.206 62.459 62.300 -0.078 0.000 1.095 200 V CB 0.719 32.496 31.823 -0.077 0.000 0.899 200 V HN -0.055 nan 8.190 nan 0.000 0.440 201 V N 0.113 119.981 119.914 -0.077 0.000 2.759 201 V HA -0.067 4.053 4.120 0.000 0.000 0.256 201 V C 0.777 176.842 176.094 -0.050 0.000 1.080 201 V CA 0.757 63.018 62.300 -0.064 0.000 1.101 201 V CB -0.844 30.938 31.823 -0.068 0.000 0.698 201 V HN 0.764 nan 8.190 nan 0.000 0.477 202 Q N 0.421 120.191 119.800 -0.049 0.000 2.391 202 Q HA -0.179 4.161 4.340 0.000 0.000 0.351 202 Q C 0.514 176.496 176.000 -0.030 0.000 1.308 202 Q CA 1.262 57.043 55.803 -0.036 0.000 1.007 202 Q CB -2.181 26.540 28.738 -0.030 0.000 1.115 202 Q HN 0.695 nan 8.270 nan 0.000 0.302 207 A N 1.740 124.554 122.820 -0.011 0.000 1.902 207 A HA -0.007 4.313 4.320 0.000 0.000 0.217 207 A C 2.133 179.712 177.584 -0.007 0.000 1.181 207 A CA 2.208 54.243 52.037 -0.004 0.000 0.623 207 A CB -0.102 18.900 19.000 0.003 0.000 0.818 207 A HN 0.877 nan 8.150 nan 0.000 0.443 208 K N -0.662 119.732 120.400 -0.010 0.000 2.404 208 K HA 0.155 4.475 4.320 0.000 0.000 0.194 208 K C 0.297 176.885 176.600 -0.020 0.000 1.023 208 K CA 0.656 56.935 56.287 -0.012 0.000 1.094 208 K CB -0.013 32.481 32.500 -0.009 0.000 0.841 208 K HN 0.292 nan 8.250 nan 0.000 0.523 209 N N 0.828 119.512 118.700 -0.025 0.000 2.234 209 N HA 0.206 4.946 4.740 0.000 0.000 0.227 209 N C -0.844 174.639 175.510 -0.045 0.000 1.151 209 N CA 0.013 53.042 53.050 -0.035 0.000 0.865 209 N CB 0.869 39.335 38.487 -0.035 0.000 1.066 209 N HN 0.217 nan 8.380 nan 0.000 0.515 210 I N 1.762 122.307 120.570 -0.042 0.000 2.531 210 I HA 0.129 4.299 4.170 0.000 0.000 0.283 210 I C -0.722 175.366 176.117 -0.048 0.000 1.083 210 I CA -0.544 60.725 61.300 -0.052 0.000 1.071 210 I CB 1.817 39.786 38.000 -0.052 0.000 1.210 210 I HN 0.003 nan 8.210 nan 0.000 0.450 211 E N 7.611 127.777 120.200 -0.056 0.000 2.191 211 E HA 0.792 5.142 4.350 0.000 0.000 0.274 211 E C -1.143 175.420 176.600 -0.061 0.000 0.948 211 E CA -0.810 55.560 56.400 -0.049 0.000 0.802 211 E CB 2.887 32.561 29.700 -0.044 0.000 1.137 211 E HN 0.405 nan 8.360 nan 0.000 0.397 212 I N 1.604 122.140 120.570 -0.056 0.000 2.647 212 I HA 0.330 4.501 4.170 0.000 0.000 0.295 212 I C -0.778 175.311 176.117 -0.046 0.000 1.078 212 I CA -0.889 60.370 61.300 -0.067 0.000 1.048 212 I CB 2.654 40.591 38.000 -0.105 0.000 1.239 212 I HN 0.580 nan 8.210 nan 0.000 0.421 213 T N 4.474 119.005 114.554 -0.039 0.000 2.848 213 T HA 0.500 4.850 4.350 0.000 0.000 0.285 213 T C -0.594 174.103 174.700 -0.005 0.000 0.995 213 T CA -0.442 61.649 62.100 -0.015 0.000 0.970 213 T CB 2.239 71.102 68.868 -0.007 0.000 0.976 213 T HN 0.179 nan 8.240 nan 0.000 0.441 214 V N 3.359 123.282 119.914 0.014 0.000 2.417 214 V HA 0.613 4.733 4.120 0.000 0.000 0.291 214 V C -0.251 175.888 176.094 0.074 0.000 1.024 214 V CA -0.785 61.538 62.300 0.038 0.000 0.861 214 V CB 1.730 33.575 31.823 0.036 0.000 0.985 214 V HN 0.655 nan 8.190 nan 0.000 0.436 215 V N 6.504 126.488 119.914 0.117 0.000 2.409 215 V HA 0.588 4.708 4.120 0.000 0.000 0.291 215 V C -0.205 176.107 176.094 0.364 0.000 1.020 215 V CA -0.376 62.040 62.300 0.193 0.000 0.848 215 V CB 1.429 33.351 31.823 0.165 0.000 0.990 215 V HN 0.954 nan 8.190 nan 0.000 0.430 216 K N 6.096 126.647 120.400 0.252 0.000 2.258 216 K HA 0.629 4.949 4.320 0.000 0.000 0.236 216 K C -2.703 173.729 176.600 -0.280 0.000 1.008 216 K CA -2.021 54.302 56.287 0.061 0.000 0.869 216 K CB 1.664 34.147 32.500 -0.029 0.000 1.171 216 K HN 0.385 nan 8.250 nan 0.000 0.447 217 P HA -0.049 nan 4.420 nan 0.000 0.269 217 P C -1.226 175.912 177.300 -0.270 0.000 1.217 217 P CA 0.458 63.021 63.100 -0.895 0.000 0.783 217 P CB 0.238 31.438 31.700 -0.834 0.000 0.898 218 D N 0.711 121.042 120.400 -0.117 0.000 2.760 218 D HA -0.141 4.499 4.640 0.000 0.000 0.244 218 D C -0.386 175.926 176.300 0.019 0.000 1.123 218 D CA 1.241 55.223 54.000 -0.031 0.000 0.719 218 D CB -2.245 38.520 40.800 -0.057 0.000 1.045 218 D HN 0.405 nan 8.370 nan 0.000 0.426 219 S N -1.259 114.501 115.700 0.099 0.000 3.533 219 S HA -0.270 4.200 4.470 0.000 0.000 0.347 219 S C 0.137 174.783 174.600 0.078 0.000 1.101 219 S CA 0.999 59.271 58.200 0.121 0.000 1.009 219 S CB -0.591 62.663 63.200 0.090 0.000 0.916 219 S HN 0.614 nan 8.310 nan 0.000 0.496 220 D N 1.228 121.666 120.400 0.063 0.000 2.479 220 D HA 0.525 5.166 4.640 0.000 0.000 0.218 220 D C -0.204 176.138 176.300 0.071 0.000 1.131 220 D CA -0.141 53.885 54.000 0.043 0.000 0.916 220 D CB -0.025 40.778 40.800 0.005 0.000 1.022 220 D HN 0.461 nan 8.370 nan 0.000 0.515 221 I N 2.844 123.454 120.570 0.066 0.000 2.465 221 I HA 0.451 4.621 4.170 0.000 0.000 0.291 221 I C -0.673 175.472 176.117 0.046 0.000 1.014 221 I CA -1.125 60.214 61.300 0.066 0.000 1.093 221 I CB 2.298 40.339 38.000 0.067 0.000 1.267 221 I HN 0.019 nan 8.210 nan 0.000 0.431 222 V N 5.157 125.096 119.914 0.041 0.000 3.048 222 V HA 0.842 4.962 4.120 0.000 0.000 0.303 222 V C -1.204 174.904 176.094 0.024 0.000 1.214 222 V CA -0.264 62.054 62.300 0.031 0.000 0.984 222 V CB 2.126 33.968 31.823 0.031 0.000 1.054 222 V HN 0.824 nan 8.190 nan 0.000 0.430 223 A N 5.702 128.532 122.820 0.018 0.000 2.324 223 A HA 0.873 5.193 4.320 0.000 0.000 0.330 223 A C -0.991 176.599 177.584 0.011 0.000 1.165 223 A CA -0.576 51.466 52.037 0.009 0.000 0.813 223 A CB 1.071 20.075 19.000 0.006 0.000 1.197 223 A HN 0.864 nan 8.150 nan 0.000 0.484 224 L N 1.663 122.889 121.223 0.005 0.000 2.436 224 L HA 0.388 4.729 4.340 0.000 0.000 0.265 224 L C 1.213 178.093 176.870 0.016 0.000 1.168 224 L CA 0.605 55.455 54.840 0.016 0.000 0.815 224 L CB 1.105 43.170 42.059 0.011 0.000 1.109 224 L HN 0.814 nan 8.230 nan 0.000 0.462 225 S N -0.201 115.515 115.700 0.027 0.000 2.646 225 S HA 0.347 4.817 4.470 0.000 0.000 0.276 225 S C 1.169 175.785 174.600 0.026 0.000 1.222 225 S CA -0.306 57.908 58.200 0.022 0.000 1.014 225 S CB 1.211 64.425 63.200 0.023 0.000 0.991 225 S HN 0.549 nan 8.310 nan 0.000 0.533 226 S N 1.666 117.377 115.700 0.018 0.000 2.390 226 S HA -0.257 4.214 4.470 0.000 0.000 0.234 226 S C 1.693 176.312 174.600 0.031 0.000 1.063 226 S CA 2.238 60.449 58.200 0.019 0.000 1.108 226 S CB -0.877 62.330 63.200 0.012 0.000 0.975 226 S HN 0.860 nan 8.310 nan 0.000 0.442 227 E N 1.337 121.555 120.200 0.030 0.000 2.021 227 E HA -0.175 4.175 4.350 0.000 0.000 0.200 227 E C 2.157 178.791 176.600 0.057 0.000 1.015 227 E CA 1.590 58.010 56.400 0.034 0.000 0.824 227 E CB -0.478 29.237 29.700 0.025 0.000 0.762 227 E HN 0.619 nan 8.360 nan 0.000 0.454 228 E N 0.228 120.470 120.200 0.071 0.000 2.108 228 E HA -0.249 4.102 4.350 0.000 0.000 0.203 228 E C 2.226 178.960 176.600 0.224 0.000 1.022 228 E CA 1.496 57.971 56.400 0.126 0.000 0.823 228 E CB -0.404 29.368 29.700 0.121 0.000 0.744 228 E HN 0.317 nan 8.360 nan 0.000 0.456 229 I N 0.963 121.623 120.570 0.151 0.000 2.193 229 I HA -0.224 3.946 4.170 0.000 0.000 0.240 229 I C 2.374 178.583 176.117 0.154 0.000 1.084 229 I CA 0.987 62.376 61.300 0.148 0.000 1.365 229 I CB -0.403 37.623 38.000 0.043 0.000 1.064 229 I HN 0.065 nan 8.210 nan 0.000 0.410 230 N N 0.951 119.703 118.700 0.087 0.000 2.184 230 N HA -0.249 4.491 4.740 0.000 0.000 0.190 230 N C 1.866 177.412 175.510 0.061 0.000 1.011 230 N CA 1.539 54.624 53.050 0.058 0.000 0.867 230 N CB -0.035 38.472 38.487 0.033 0.000 0.993 230 N HN 0.372 nan 8.380 nan 0.000 0.433 231 Q N -1.576 118.265 119.800 0.067 0.000 2.079 231 Q HA -0.138 4.203 4.340 0.000 0.000 0.200 231 Q C 1.485 177.474 176.000 -0.019 0.000 0.974 231 Q CA 1.327 57.130 55.803 -0.000 0.000 0.840 231 Q CB -0.175 28.533 28.738 -0.050 0.000 0.898 231 Q HN 0.566 nan 8.270 nan 0.000 0.430 232 Y N -0.121 120.180 120.300 0.002 0.000 2.242 232 Y HA -0.217 4.334 4.550 0.000 0.000 0.291 232 Y C 2.294 178.195 175.900 0.000 0.000 1.137 232 Y CA 0.871 58.974 58.100 0.004 0.000 1.181 232 Y CB -0.142 38.321 38.460 0.005 0.000 0.989 232 Y HN -0.086 nan 8.280 nan 0.000 0.527 233 V N -0.799 119.205 119.914 0.150 0.000 2.261 233 V HA -0.329 3.791 4.120 0.000 0.000 0.246 233 V C 2.202 178.323 176.094 0.045 0.000 1.047 233 V CA 2.399 64.743 62.300 0.075 0.000 1.015 233 V CB -1.172 30.678 31.823 0.045 0.000 0.642 233 V HN 0.417 nan 8.190 nan 0.000 0.446 234 T N -0.612 113.960 114.554 0.030 0.000 2.635 234 T HA -0.355 3.995 4.350 0.000 0.000 0.267 234 T C 1.926 176.628 174.700 0.003 0.000 1.040 234 T CA 2.172 64.278 62.100 0.009 0.000 1.156 234 T CB -0.353 68.513 68.868 -0.003 0.000 0.863 234 T HN 0.514 nan 8.240 nan 0.000 0.430 235 Q N -0.231 119.563 119.800 -0.009 0.000 2.226 235 Q HA -0.102 4.238 4.340 0.000 0.000 0.204 235 Q C 2.143 178.151 176.000 0.014 0.000 0.975 235 Q CA 0.940 56.734 55.803 -0.016 0.000 0.866 235 Q CB -0.078 28.625 28.738 -0.058 0.000 0.915 235 Q HN 0.434 nan 8.270 nan 0.000 0.440 236 I N 0.701 121.293 120.570 0.037 0.000 2.286 236 I HA -0.190 3.980 4.170 0.000 0.000 0.245 236 I C 1.866 178.004 176.117 0.036 0.000 1.104 236 I CA 1.313 62.644 61.300 0.051 0.000 1.397 236 I CB -0.991 37.049 38.000 0.065 0.000 1.072 236 I HN 0.268 nan 8.210 nan 0.000 0.417 237 E N 0.438 120.653 120.200 0.025 0.000 2.265 237 E HA -0.220 4.130 4.350 0.000 0.000 0.196 237 E C 2.093 178.702 176.600 0.016 0.000 0.996 237 E CA 0.774 57.185 56.400 0.018 0.000 0.832 237 E CB -0.016 29.691 29.700 0.011 0.000 0.756 237 E HN 0.591 nan 8.360 nan 0.000 0.491 238 Q N 0.306 120.114 119.800 0.014 0.000 2.137 238 Q HA -0.117 4.223 4.340 0.000 0.000 0.198 238 Q C 1.923 177.932 176.000 0.015 0.000 0.960 238 Q CA 0.649 56.458 55.803 0.010 0.000 0.847 238 Q CB 0.160 28.901 28.738 0.004 0.000 0.915 238 Q HN 0.221 nan 8.270 nan 0.000 0.448 239 E N 1.314 121.527 120.200 0.021 0.000 2.171 239 E HA -0.204 4.146 4.350 0.000 0.000 0.197 239 E C 1.659 178.276 176.600 0.027 0.000 0.997 239 E CA 1.179 57.595 56.400 0.027 0.000 0.810 239 E CB -0.050 29.673 29.700 0.040 0.000 0.738 239 E HN 0.374 nan 8.360 nan 0.000 0.467 240 K N 0.773 121.190 120.400 0.028 0.000 1.991 240 K HA -0.076 4.244 4.320 0.000 0.000 0.207 240 K C 2.373 178.984 176.600 0.019 0.000 1.045 240 K CA 0.926 57.229 56.287 0.027 0.000 0.937 240 K CB -0.172 32.345 32.500 0.027 0.000 0.720 240 K HN 0.072 nan 8.250 nan 0.000 0.438 241 Q N 1.169 120.978 119.800 0.015 0.000 2.181 241 Q HA -0.158 4.182 4.340 0.000 0.000 0.205 241 Q C 0.537 176.542 176.000 0.010 0.000 0.980 241 Q CA 1.148 56.957 55.803 0.011 0.000 0.862 241 Q CB -0.032 28.711 28.738 0.008 0.000 0.905 241 Q HN 0.338 nan 8.270 nan 0.000 0.429 242 E N 0.986 121.192 120.200 0.010 0.000 2.651 242 E HA -0.015 4.335 4.350 0.000 0.000 0.236 242 E C -0.073 176.532 176.600 0.010 0.000 1.422 242 E CA -0.028 56.377 56.400 0.008 0.000 1.534 242 E CB -0.038 29.666 29.700 0.008 0.000 1.381 242 E HN 0.190 nan 8.360 nan 0.000 0.435 243 Q N 0.000 119.806 119.800 0.010 0.000 2.315 243 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 243 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 243 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481