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 3dy4_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 0.000 174.935 174.900 0.059 0.000 0.946 7 G CA 0.000 45.126 45.100 0.043 0.000 0.502 8 Y N 3.886 124.172 120.300 -0.024 0.000 2.480 8 Y HA 0.465 5.015 4.550 0.000 0.000 0.341 8 Y C 0.224 176.102 175.900 -0.036 0.000 1.031 8 Y CA -0.063 58.020 58.100 -0.027 0.000 1.295 8 Y CB 0.979 39.423 38.460 -0.027 0.000 1.162 8 Y HN 0.343 nan 8.280 nan 0.000 0.523 9 D N 4.716 124.795 120.400 -0.535 0.000 2.692 9 D HA 0.062 4.702 4.640 0.000 0.000 0.290 9 D C -0.062 175.963 176.300 -0.458 0.000 1.455 9 D CA -0.358 53.409 54.000 -0.388 0.000 0.796 9 D CB -0.040 40.638 40.800 -0.203 0.000 1.131 9 D HN 0.353 nan 8.370 nan 0.000 0.467 10 R N 1.008 121.028 120.500 -0.800 0.000 2.538 10 R HA 0.294 4.635 4.340 0.000 0.000 0.282 10 R C -0.097 176.057 176.300 -0.244 0.000 1.009 10 R CA 0.079 55.902 56.100 -0.461 0.000 1.063 10 R CB 0.787 30.829 30.300 -0.429 0.000 0.945 10 R HN 0.235 nan 8.270 nan 0.000 0.414 11 A N 6.325 129.056 122.820 -0.149 0.000 2.475 11 A HA 0.108 4.428 4.320 0.000 0.000 0.293 11 A C 1.371 178.915 177.584 -0.066 0.000 1.252 11 A CA -0.120 51.856 52.037 -0.101 0.000 0.920 11 A CB -0.101 18.850 19.000 -0.081 0.000 1.125 11 A HN 0.831 nan 8.150 nan 0.000 0.528 12 L N 1.621 122.814 121.223 -0.051 0.000 2.375 12 L HA 0.009 4.349 4.340 0.000 0.000 0.215 12 L C 1.533 178.377 176.870 -0.043 0.000 1.108 12 L CA 0.473 55.304 54.840 -0.015 0.000 0.830 12 L CB -0.141 41.931 42.059 0.023 0.000 0.959 12 L HN 0.671 nan 8.230 nan 0.000 0.457 13 S N -0.752 114.898 115.700 -0.083 0.000 4.093 13 S HA 0.063 4.533 4.470 0.000 0.000 0.213 13 S C -0.205 174.277 174.600 -0.197 0.000 1.039 13 S CA -0.418 57.703 58.200 -0.133 0.000 1.687 13 S CB 0.188 63.308 63.200 -0.133 0.000 0.882 13 S HN 0.350 nan 8.310 nan 0.000 0.701 14 D N 1.512 122.006 120.400 0.158 0.000 2.836 14 D HA 0.081 4.721 4.640 0.000 0.000 0.221 14 D C -0.759 175.783 176.300 0.404 0.000 1.062 14 D CA 0.642 54.722 54.000 0.134 0.000 1.264 14 D CB -1.333 39.459 40.800 -0.013 0.000 1.161 14 D HN 0.113 nan 8.370 nan 0.000 0.451 15 F N -0.304 119.593 119.950 -0.088 0.000 2.619 15 F HA 0.398 4.925 4.527 0.000 0.000 0.308 15 F C 0.149 175.871 175.800 -0.131 0.000 1.097 15 F CA -1.152 56.775 58.000 -0.123 0.000 0.953 15 F CB 1.767 40.713 39.000 -0.090 0.000 1.287 15 F HN 0.004 nan 8.300 nan 0.000 0.446 16 S N 0.258 115.966 115.700 0.013 0.000 2.648 16 S HA 0.579 5.049 4.470 0.000 0.000 0.305 16 S C -2.488 172.094 174.600 -0.029 0.000 1.094 16 S CA -1.746 56.434 58.200 -0.033 0.000 0.983 16 S CB 2.016 65.124 63.200 -0.154 0.000 1.101 16 S HN 0.346 nan 8.310 nan 0.000 0.514 17 P HA -0.203 nan 4.420 nan 0.000 0.225 17 P C 0.767 178.018 177.300 -0.083 0.000 1.138 17 P CA 1.269 64.352 63.100 -0.028 0.000 0.784 17 P CB -0.305 31.397 31.700 0.004 0.000 0.753 18 E N 0.012 120.162 120.200 -0.083 0.000 2.518 18 E HA -0.299 4.051 4.350 0.000 0.000 0.245 18 E C 1.201 177.692 176.600 -0.182 0.000 1.261 18 E CA 0.598 56.940 56.400 -0.096 0.000 0.993 18 E CB -1.453 28.200 29.700 -0.077 0.000 0.923 18 E HN 0.371 nan 8.360 nan 0.000 0.621 19 G N 0.258 108.956 108.800 -0.170 0.000 2.337 19 G HA2 -0.334 3.626 3.960 0.000 0.000 0.290 19 G HA3 -0.334 3.626 3.960 0.000 0.000 0.290 19 G C -0.152 174.836 174.900 0.148 0.000 1.003 19 G CA 1.089 46.162 45.100 -0.044 0.000 0.825 19 G HN 0.681 nan 8.290 nan 0.000 0.509 20 H N -1.558 117.455 119.070 -0.095 0.000 2.544 20 H HA 0.637 5.193 4.556 0.000 0.000 0.342 20 H C 0.269 175.350 175.328 -0.412 0.000 1.185 20 H CA -1.060 54.825 56.048 -0.271 0.000 1.264 20 H CB 1.497 30.939 29.762 -0.532 0.000 1.607 20 H HN 0.111 nan 8.280 nan 0.000 0.550 21 I N 3.077 123.474 120.570 -0.289 0.000 2.668 21 I HA -0.006 4.164 4.170 0.000 0.000 0.276 21 I C -0.050 175.877 176.117 -0.316 0.000 1.139 21 I CA -0.240 60.838 61.300 -0.370 0.000 1.133 21 I CB 0.400 38.178 38.000 -0.370 0.000 1.327 21 I HN 0.556 nan 8.210 nan 0.000 0.520 22 F N 1.752 121.548 119.950 -0.256 0.000 2.111 22 F HA -0.269 4.258 4.527 0.000 0.000 0.300 22 F C 2.540 177.864 175.800 -0.792 0.000 1.088 22 F CA 1.414 59.055 58.000 -0.599 0.000 1.243 22 F CB -0.530 38.053 39.000 -0.696 0.000 0.996 22 F HN 0.473 nan 8.300 nan 0.000 0.483 23 Q N 0.087 119.716 119.800 -0.284 0.000 2.135 23 Q HA -0.131 4.209 4.340 0.000 0.000 0.204 23 Q C 2.598 178.549 176.000 -0.081 0.000 0.981 23 Q CA 1.333 57.034 55.803 -0.169 0.000 0.856 23 Q CB -0.808 27.883 28.738 -0.078 0.000 0.902 23 Q HN 0.347 nan 8.270 nan 0.000 0.425 24 V N 0.434 120.292 119.914 -0.094 0.000 2.453 24 V HA -0.190 3.930 4.120 0.000 0.000 0.247 24 V C 2.076 178.172 176.094 0.004 0.000 1.048 24 V CA 1.553 63.832 62.300 -0.035 0.000 1.049 24 V CB -0.358 31.430 31.823 -0.058 0.000 0.672 24 V HN 0.306 nan 8.190 nan 0.000 0.457 25 E N -0.689 119.501 120.200 -0.017 0.000 2.072 25 E HA -0.177 4.174 4.350 0.000 0.000 0.191 25 E C 2.204 178.951 176.600 0.245 0.000 0.985 25 E CA 1.290 57.738 56.400 0.081 0.000 0.801 25 E CB -0.118 29.643 29.700 0.101 0.000 0.750 25 E HN 0.622 nan 8.360 nan 0.000 0.452 26 Y N -0.039 120.303 120.300 0.071 0.000 2.352 26 Y HA -0.035 4.515 4.550 0.000 0.000 0.292 26 Y C 2.148 178.067 175.900 0.031 0.000 1.136 26 Y CA 0.650 58.776 58.100 0.043 0.000 1.227 26 Y CB -1.081 37.403 38.460 0.041 0.000 0.991 26 Y HN 0.076 nan 8.280 nan 0.000 0.545 27 A N 0.027 122.959 122.820 0.186 0.000 1.902 27 A HA -0.138 4.182 4.320 0.000 0.000 0.217 27 A C 2.416 180.059 177.584 0.098 0.000 1.181 27 A CA 1.162 53.268 52.037 0.115 0.000 0.623 27 A CB -1.044 18.005 19.000 0.083 0.000 0.818 27 A HN 0.444 nan 8.150 nan 0.000 0.443 28 L N -0.594 120.687 121.223 0.096 0.000 2.131 28 L HA -0.161 4.179 4.340 0.000 0.000 0.210 28 L C 2.486 179.396 176.870 0.066 0.000 1.092 28 L CA 1.162 56.045 54.840 0.072 0.000 0.759 28 L CB -0.305 41.792 42.059 0.063 0.000 0.903 28 L HN 0.362 nan 8.230 nan 0.000 0.435 29 E N -0.052 120.199 120.200 0.085 0.000 2.110 29 E HA -0.216 4.134 4.350 0.000 0.000 0.193 29 E C 2.181 178.802 176.600 0.035 0.000 0.988 29 E CA 1.275 57.706 56.400 0.051 0.000 0.804 29 E CB -0.246 29.475 29.700 0.035 0.000 0.745 29 E HN 0.525 nan 8.360 nan 0.000 0.458 30 A N 0.883 123.733 122.820 0.050 0.000 1.933 30 A HA -0.137 4.183 4.320 0.000 0.000 0.218 30 A C 2.599 180.209 177.584 0.043 0.000 1.175 30 A CA 1.433 53.496 52.037 0.043 0.000 0.628 30 A CB -0.566 18.467 19.000 0.055 0.000 0.814 30 A HN 0.146 nan 8.150 nan 0.000 0.444 31 V N 0.315 120.257 119.914 0.048 0.000 2.295 31 V HA -0.288 3.832 4.120 0.000 0.000 0.246 31 V C 2.370 178.474 176.094 0.017 0.000 1.049 31 V CA 2.314 64.639 62.300 0.041 0.000 1.024 31 V CB -0.779 31.066 31.823 0.036 0.000 0.648 31 V HN 0.559 nan 8.190 nan 0.000 0.447 32 K N 0.094 120.501 120.400 0.012 0.000 2.103 32 K HA -0.225 4.095 4.320 0.000 0.000 0.207 32 K C 2.340 178.935 176.600 -0.007 0.000 1.048 32 K CA 1.622 57.908 56.287 -0.002 0.000 0.930 32 K CB -0.275 32.226 32.500 0.002 0.000 0.716 32 K HN 0.337 nan 8.250 nan 0.000 0.444 33 R N 1.363 121.863 120.500 -0.001 0.000 2.236 33 R HA -0.020 4.321 4.340 0.000 0.000 0.208 33 R C 0.715 177.012 176.300 -0.005 0.000 1.036 33 R CA 0.354 56.451 56.100 -0.005 0.000 1.001 33 R CB -0.032 30.267 30.300 -0.002 0.000 0.896 33 R HN 0.126 nan 8.270 nan 0.000 0.464 34 G N 0.488 109.288 108.800 0.001 0.000 2.606 34 G HA2 0.075 4.036 3.960 0.000 0.000 0.252 34 G HA3 0.075 4.036 3.960 0.000 0.000 0.252 34 G C -0.264 174.611 174.900 -0.042 0.000 1.206 34 G CA -0.087 45.010 45.100 -0.005 0.000 0.861 34 G HN 0.357 nan 8.290 nan 0.000 0.561 35 T N -2.236 112.278 114.554 -0.066 0.000 2.903 35 T HA 0.121 4.471 4.350 0.000 0.000 0.314 35 T C 0.720 175.351 174.700 -0.116 0.000 1.078 35 T CA -0.491 61.554 62.100 -0.092 0.000 1.114 35 T CB 0.567 69.367 68.868 -0.114 0.000 0.987 35 T HN 0.674 nan 8.240 nan 0.000 0.548 36 C N 2.741 121.976 119.300 -0.108 0.000 2.652 36 C HA 0.690 5.150 4.460 0.000 0.000 0.412 36 C C 0.574 175.478 174.990 -0.143 0.000 1.294 36 C CA 0.218 59.167 59.018 -0.114 0.000 2.127 36 C CB -1.441 26.241 27.740 -0.097 0.000 2.691 36 C HN 1.199 nan 8.230 nan 0.000 0.615 37 A N 4.642 127.375 122.820 -0.145 0.000 2.449 37 A HA 0.779 5.099 4.320 0.000 0.000 0.302 37 A C -0.930 176.572 177.584 -0.136 0.000 1.048 37 A CA -0.409 51.534 52.037 -0.156 0.000 0.708 37 A CB 1.579 20.468 19.000 -0.185 0.000 1.274 37 A HN 1.698 nan 8.150 nan 0.000 0.410 38 V N 0.707 120.548 119.914 -0.121 0.000 3.049 38 V HA 0.955 5.075 4.120 0.000 0.000 0.309 38 V C -0.251 175.789 176.094 -0.091 0.000 1.148 38 V CA 0.387 62.622 62.300 -0.108 0.000 0.990 38 V CB 2.349 34.121 31.823 -0.084 0.000 1.039 38 V HN 1.831 nan 8.190 nan 0.000 0.430 39 G N 3.396 112.144 108.800 -0.087 0.000 2.741 39 G HA2 0.663 4.623 3.960 0.000 0.000 0.293 39 G HA3 0.663 4.623 3.960 0.000 0.000 0.293 39 G C -1.324 173.546 174.900 -0.050 0.000 1.457 39 G CA 0.030 45.092 45.100 -0.064 0.000 1.098 39 G HN 1.634 nan 8.290 nan 0.000 0.536 40 V N -0.188 119.721 119.914 -0.010 0.000 2.638 40 V HA 0.822 4.942 4.120 0.000 0.000 0.306 40 V C -0.418 175.720 176.094 0.072 0.000 1.052 40 V CA -1.347 60.968 62.300 0.024 0.000 0.885 40 V CB 1.725 33.620 31.823 0.120 0.000 0.999 40 V HN 0.919 nan 8.190 nan 0.000 0.424 41 K N 3.543 123.995 120.400 0.086 0.000 2.156 41 K HA 0.808 5.128 4.320 0.000 0.000 0.271 41 K C 0.306 177.041 176.600 0.226 0.000 0.995 41 K CA -0.103 56.251 56.287 0.111 0.000 0.890 41 K CB 1.972 34.494 32.500 0.037 0.000 1.073 41 K HN 0.949 nan 8.250 nan 0.000 0.454 42 G N 1.376 110.278 108.800 0.171 0.000 2.630 42 G HA2 0.066 4.026 3.960 0.000 0.000 0.223 42 G HA3 0.066 4.026 3.960 0.000 0.000 0.223 42 G C 0.102 175.085 174.900 0.139 0.000 1.434 42 G CA -0.564 44.627 45.100 0.152 0.000 1.057 42 G HN 0.714 nan 8.290 nan 0.000 0.570 43 K N -0.057 120.408 120.400 0.109 0.000 2.379 43 K HA 0.030 4.350 4.320 0.000 0.000 0.194 43 K C 0.187 176.870 176.600 0.137 0.000 1.031 43 K CA 0.711 57.058 56.287 0.100 0.000 1.037 43 K CB 0.042 32.577 32.500 0.059 0.000 0.824 43 K HN 0.574 nan 8.250 nan 0.000 0.516 44 N N 0.211 119.013 118.700 0.169 0.000 2.550 44 N HA 0.052 4.792 4.740 0.000 0.000 0.277 44 N C -0.781 174.892 175.510 0.273 0.000 1.595 44 N CA -0.295 52.872 53.050 0.195 0.000 0.888 44 N CB -0.899 37.632 38.487 0.074 0.000 1.424 44 N HN 0.215 nan 8.380 nan 0.000 0.501 45 C N -2.334 117.220 119.300 0.423 0.000 3.034 45 C HA 0.795 5.256 4.460 0.000 0.000 0.336 45 C C -1.699 173.441 174.990 0.251 0.000 1.304 45 C CA -0.671 58.606 59.018 0.431 0.000 1.197 45 C CB 1.169 29.042 27.740 0.223 0.000 1.373 45 C HN 0.011 nan 8.230 nan 0.000 0.459 46 V N 0.872 120.888 119.914 0.170 0.000 2.808 46 V HA 0.816 4.937 4.120 0.000 0.000 0.308 46 V C -0.531 175.596 176.094 0.054 0.000 1.099 46 V CA -0.436 61.893 62.300 0.048 0.000 0.920 46 V CB 1.642 33.420 31.823 -0.075 0.000 1.014 46 V HN 1.005 nan 8.190 nan 0.000 0.425 47 V N 4.909 124.843 119.914 0.032 0.000 2.680 47 V HA 0.607 4.727 4.120 0.000 0.000 0.309 47 V C -0.599 175.485 176.094 -0.016 0.000 1.052 47 V CA -0.594 61.712 62.300 0.010 0.000 0.908 47 V CB 2.058 33.882 31.823 0.003 0.000 1.001 47 V HN 0.666 nan 8.190 nan 0.000 0.431 48 L N 3.258 124.463 121.223 -0.031 0.000 2.362 48 L HA 0.888 5.229 4.340 0.000 0.000 0.275 48 L C 0.297 177.127 176.870 -0.066 0.000 0.998 48 L CA -0.361 54.450 54.840 -0.049 0.000 0.820 48 L CB 2.151 44.183 42.059 -0.045 0.000 1.270 48 L HN 0.814 nan 8.230 nan 0.000 0.415 49 G N 1.535 110.286 108.800 -0.081 0.000 2.571 49 G HA2 0.686 4.646 3.960 0.000 0.000 0.304 49 G HA3 0.686 4.646 3.960 0.000 0.000 0.304 49 G C -1.377 173.456 174.900 -0.110 0.000 1.314 49 G CA -0.324 44.720 45.100 -0.093 0.000 0.975 49 G HN 0.632 nan 8.290 nan 0.000 0.485 50 C N 0.519 119.749 119.300 -0.116 0.000 2.888 50 C HA 0.700 5.161 4.460 0.000 0.000 0.308 50 C C 0.052 174.970 174.990 -0.120 0.000 1.213 50 C CA -1.040 57.894 59.018 -0.140 0.000 1.461 50 C CB 1.543 29.176 27.740 -0.179 0.000 1.934 50 C HN 0.996 nan 8.230 nan 0.000 0.474 51 E N 1.099 121.227 120.200 -0.120 0.000 2.280 51 E HA 0.682 5.032 4.350 0.000 0.000 0.264 51 E C -0.909 175.636 176.600 -0.091 0.000 1.064 51 E CA -0.683 55.659 56.400 -0.096 0.000 0.900 51 E CB 1.011 30.658 29.700 -0.088 0.000 1.123 51 E HN 0.576 nan 8.360 nan 0.000 0.418 52 R N 1.382 121.841 120.500 -0.069 0.000 2.393 52 R HA 0.327 4.667 4.340 0.000 0.000 0.315 52 R C -0.080 176.193 176.300 -0.045 0.000 0.952 52 R CA -0.796 55.270 56.100 -0.057 0.000 0.842 52 R CB 1.700 31.973 30.300 -0.045 0.000 1.163 52 R HN 0.452 nan 8.270 nan 0.000 0.450 53 R N 0.491 120.966 120.500 -0.041 0.000 2.924 53 R HA -0.007 4.333 4.340 0.000 0.000 0.272 53 R C 0.129 176.414 176.300 -0.025 0.000 1.012 53 R CA 0.665 56.747 56.100 -0.031 0.000 1.171 53 R CB 0.472 30.757 30.300 -0.024 0.000 1.086 53 R HN 0.567 nan 8.270 nan 0.000 0.489 54 S N -0.887 114.801 115.700 -0.021 0.000 2.787 54 S HA 0.023 4.493 4.470 0.000 0.000 0.255 54 S C 1.050 175.642 174.600 -0.013 0.000 1.051 54 S CA -0.267 57.923 58.200 -0.017 0.000 1.124 54 S CB 0.873 64.062 63.200 -0.018 0.000 1.104 54 S HN 0.675 nan 8.310 nan 0.000 0.623 55 T N 2.569 117.115 114.554 -0.013 0.000 2.751 55 T HA -0.073 4.277 4.350 0.000 0.000 0.268 55 T C 0.250 174.945 174.700 -0.008 0.000 1.045 55 T CA 1.285 63.379 62.100 -0.010 0.000 1.142 55 T CB -0.084 68.778 68.868 -0.009 0.000 0.851 55 T HN 0.150 nan 8.240 nan 0.000 0.474 56 L N 0.263 121.481 121.223 -0.008 0.000 2.482 56 L HA 0.559 4.900 4.340 0.000 0.000 0.263 56 L C -0.660 176.206 176.870 -0.007 0.000 0.957 56 L CA -0.878 53.958 54.840 -0.006 0.000 0.836 56 L CB 2.213 44.269 42.059 -0.004 0.000 1.324 56 L HN -0.157 nan 8.230 nan 0.000 0.406 57 K N 3.730 124.126 120.400 -0.006 0.000 2.613 57 K HA 0.591 4.912 4.320 0.000 0.000 0.248 57 K C -0.995 175.602 176.600 -0.004 0.000 0.959 57 K CA -0.342 55.941 56.287 -0.006 0.000 0.855 57 K CB 1.544 34.040 32.500 -0.007 0.000 1.143 57 K HN 0.490 nan 8.250 nan 0.000 0.437 58 L N 3.057 124.278 121.223 -0.003 0.000 4.886 58 L HA 0.031 4.371 4.340 0.000 0.000 0.518 58 L C -0.709 176.160 176.870 -0.001 0.000 0.845 58 L CA 0.329 55.168 54.840 -0.002 0.000 2.020 58 L CB -0.314 41.743 42.059 -0.002 0.000 1.591 58 L HN 0.623 nan 8.230 nan 0.000 0.535 59 Q N -0.493 119.307 119.800 -0.002 0.000 2.396 59 Q HA 0.355 4.695 4.340 0.000 0.000 0.221 59 Q C -0.306 175.695 176.000 0.000 0.000 1.025 59 Q CA -0.234 55.569 55.803 -0.000 0.000 0.946 59 Q CB 0.868 29.606 28.738 -0.001 0.000 1.224 59 Q HN 0.106 nan 8.270 nan 0.000 0.539 60 D N 0.844 121.245 120.400 0.002 0.000 2.477 60 D HA 0.062 4.702 4.640 0.000 0.000 0.239 60 D C -0.326 175.976 176.300 0.003 0.000 1.102 60 D CA -0.454 53.547 54.000 0.002 0.000 0.901 60 D CB 0.510 41.312 40.800 0.003 0.000 1.026 60 D HN 0.538 nan 8.370 nan 0.000 0.515 61 T N 2.342 116.897 114.554 0.001 0.000 4.161 61 T HA -0.091 4.259 4.350 0.000 0.000 0.261 61 T C 2.188 176.890 174.700 0.003 0.000 1.039 61 T CA 0.073 62.173 62.100 0.001 0.000 1.058 61 T CB -1.428 67.439 68.868 -0.002 0.000 1.171 61 T HN 0.649 nan 8.240 nan 0.000 0.635 62 I N -1.421 119.154 120.570 0.008 0.000 2.499 62 I HA -0.299 3.871 4.170 0.000 0.000 0.248 62 I C 0.750 176.874 176.117 0.012 0.000 0.945 62 I CA 1.370 62.676 61.300 0.009 0.000 1.309 62 I CB -2.448 35.557 38.000 0.008 0.000 0.994 62 I HN 0.220 nan 8.210 nan 0.000 0.434 63 T N 5.516 120.076 114.554 0.011 0.000 2.822 63 T HA 0.121 4.471 4.350 0.000 0.000 0.288 63 T C -1.792 172.920 174.700 0.019 0.000 0.991 63 T CA -0.466 61.642 62.100 0.014 0.000 1.176 63 T CB -0.206 68.668 68.868 0.010 0.000 0.951 63 T HN 0.438 nan 8.240 nan 0.000 0.526 64 P HA 0.032 nan 4.420 nan 0.000 0.260 64 P C 0.139 177.464 177.300 0.042 0.000 1.172 64 P CA -0.145 62.978 63.100 0.039 0.000 0.760 64 P CB 0.392 32.122 31.700 0.051 0.000 0.773 65 S N 2.385 118.106 115.700 0.036 0.000 2.655 65 S HA 0.239 4.710 4.470 0.000 0.000 0.265 65 S C 1.156 175.779 174.600 0.038 0.000 1.240 65 S CA -0.399 57.813 58.200 0.020 0.000 0.986 65 S CB 1.295 64.500 63.200 0.009 0.000 0.985 65 S HN 0.271 nan 8.310 nan 0.000 0.562 66 K N -0.144 120.243 120.400 -0.021 0.000 2.186 66 K HA 0.272 4.592 4.320 0.000 0.000 0.202 66 K C -0.074 176.517 176.600 -0.015 0.000 1.052 66 K CA 0.368 56.606 56.287 -0.081 0.000 0.965 66 K CB -0.201 32.145 32.500 -0.257 0.000 0.746 66 K HN 0.527 nan 8.250 nan 0.000 0.457 67 V N 1.846 121.752 119.914 -0.014 0.000 2.408 67 V HA 0.201 4.321 4.120 0.000 0.000 0.267 67 V C -0.438 175.679 176.094 0.038 0.000 1.047 67 V CA -0.369 61.936 62.300 0.008 0.000 0.937 67 V CB 1.152 32.966 31.823 -0.014 0.000 0.999 67 V HN 0.094 nan 8.190 nan 0.000 0.472 68 S N 4.942 120.678 115.700 0.060 0.000 2.501 68 S HA 0.512 4.982 4.470 0.000 0.000 0.301 68 S C -0.295 174.321 174.600 0.026 0.000 1.096 68 S CA -0.947 57.282 58.200 0.048 0.000 1.063 68 S CB 1.435 64.672 63.200 0.061 0.000 1.042 68 S HN 0.643 nan 8.310 nan 0.000 0.494 69 K N 2.253 122.666 120.400 0.020 0.000 2.234 69 K HA 0.385 4.705 4.320 0.000 0.000 0.282 69 K C 0.460 177.063 176.600 0.005 0.000 1.039 69 K CA -0.418 55.876 56.287 0.013 0.000 0.928 69 K CB 0.758 33.272 32.500 0.023 0.000 1.039 69 K HN 0.503 nan 8.250 nan 0.000 0.470 70 I N 0.376 120.938 120.570 -0.013 0.000 2.810 70 I HA 0.011 4.181 4.170 0.000 0.000 0.262 70 I C 0.561 176.678 176.117 0.000 0.000 1.131 70 I CA 0.827 62.117 61.300 -0.017 0.000 1.453 70 I CB 0.091 38.066 38.000 -0.043 0.000 1.161 70 I HN 0.667 nan 8.210 nan 0.000 0.444 71 D N -0.636 119.764 120.400 -0.001 0.000 2.652 71 D HA 0.158 4.798 4.640 0.000 0.000 0.285 71 D C 0.816 177.191 176.300 0.125 0.000 1.173 71 D CA 0.056 54.107 54.000 0.085 0.000 0.981 71 D CB 1.686 42.595 40.800 0.181 0.000 1.440 71 D HN -0.073 nan 8.370 nan 0.000 0.485 72 S N -0.273 115.551 115.700 0.207 0.000 2.500 72 S HA -0.188 4.282 4.470 0.000 0.000 0.239 72 S C 1.263 176.002 174.600 0.232 0.000 0.989 72 S CA 1.352 59.656 58.200 0.173 0.000 0.951 72 S CB -0.521 62.755 63.200 0.125 0.000 0.759 72 S HN 0.623 nan 8.310 nan 0.000 0.523 73 H N -0.678 118.428 119.070 0.060 0.000 3.058 73 H HA 0.558 5.115 4.556 0.000 0.000 0.266 73 H C -0.265 175.121 175.328 0.098 0.000 1.135 73 H CA -0.384 55.721 56.048 0.095 0.000 1.174 73 H CB -0.359 29.465 29.762 0.104 0.000 1.581 73 H HN 0.311 nan 8.280 nan 0.000 0.553 74 V N 1.902 121.641 119.914 -0.290 0.000 2.841 74 V HA 0.519 4.639 4.120 0.000 0.000 0.310 74 V C -0.063 175.968 176.094 -0.105 0.000 1.090 74 V CA -0.902 61.246 62.300 -0.254 0.000 0.930 74 V CB 2.162 33.736 31.823 -0.415 0.000 1.014 74 V HN 0.245 nan 8.190 nan 0.000 0.425 75 V N 2.154 122.033 119.914 -0.058 0.000 3.040 75 V HA 0.852 4.972 4.120 0.000 0.000 0.312 75 V C -0.992 175.093 176.094 -0.016 0.000 1.115 75 V CA -0.999 61.287 62.300 -0.023 0.000 0.998 75 V CB 2.161 33.983 31.823 -0.002 0.000 1.042 75 V HN 0.838 nan 8.190 nan 0.000 0.433 76 L N 2.712 123.938 121.223 0.005 0.000 2.438 76 L HA 0.859 5.200 4.340 0.000 0.000 0.270 76 L C -0.070 176.844 176.870 0.072 0.000 0.972 76 L CA 0.050 54.905 54.840 0.025 0.000 0.831 76 L CB 2.045 44.112 42.059 0.012 0.000 1.273 76 L HN 1.155 nan 8.230 nan 0.000 0.405 77 S N 3.112 118.849 115.700 0.062 0.000 2.726 77 S HA 0.900 5.370 4.470 0.000 0.000 0.308 77 S C -0.664 174.008 174.600 0.120 0.000 1.115 77 S CA -0.561 57.667 58.200 0.048 0.000 0.965 77 S CB 2.002 65.160 63.200 -0.070 0.000 1.145 77 S HN 0.713 nan 8.310 nan 0.000 0.532 78 F N -2.256 117.660 119.950 -0.057 0.000 2.817 78 F HA 0.837 5.364 4.527 0.000 0.000 0.317 78 F C -1.272 174.496 175.800 -0.053 0.000 1.168 78 F CA -0.877 57.088 58.000 -0.060 0.000 0.911 78 F CB 1.178 40.143 39.000 -0.058 0.000 1.337 78 F HN 0.560 nan 8.300 nan 0.000 0.464 79 S N 0.499 116.241 115.700 0.070 0.000 2.614 79 S HA 0.868 5.338 4.470 0.000 0.000 0.288 79 S C -0.169 174.550 174.600 0.199 0.000 1.137 79 S CA -0.073 58.131 58.200 0.006 0.000 0.992 79 S CB 1.159 64.329 63.200 -0.051 0.000 1.026 79 S HN 1.705 nan 8.310 nan 0.000 0.486 80 G N 1.933 110.861 108.800 0.213 0.000 2.260 80 G HA2 0.051 4.011 3.960 0.000 0.000 0.250 80 G HA3 0.051 4.011 3.960 0.000 0.000 0.250 80 G C -1.684 173.345 174.900 0.214 0.000 1.340 80 G CA -1.137 44.073 45.100 0.184 0.000 1.056 80 G HN 0.671 nan 8.290 nan 0.000 0.471 81 L N 1.658 122.960 121.223 0.132 0.000 2.462 81 L HA 0.182 4.523 4.340 0.000 0.000 0.272 81 L C 1.652 178.558 176.870 0.061 0.000 1.166 81 L CA -0.040 54.853 54.840 0.087 0.000 0.880 81 L CB 0.363 42.446 42.059 0.040 0.000 1.142 81 L HN 0.676 nan 8.230 nan 0.000 0.473 82 N N 2.408 121.169 118.700 0.101 0.000 2.142 82 N HA -0.149 4.591 4.740 0.000 0.000 0.186 82 N C 1.881 177.347 175.510 -0.073 0.000 1.023 82 N CA 1.056 54.140 53.050 0.056 0.000 0.852 82 N CB 0.066 38.639 38.487 0.143 0.000 0.998 82 N HN 0.834 nan 8.380 nan 0.000 0.424 83 A N 1.770 124.574 122.820 -0.026 0.000 1.892 83 A HA -0.224 4.096 4.320 0.000 0.000 0.218 83 A C 1.680 179.231 177.584 -0.055 0.000 1.188 83 A CA 1.881 53.898 52.037 -0.034 0.000 0.631 83 A CB -0.529 18.462 19.000 -0.015 0.000 0.822 83 A HN 0.155 nan 8.150 nan 0.000 0.447 84 D N -0.027 120.347 120.400 -0.045 0.000 2.104 84 D HA -0.147 4.493 4.640 0.000 0.000 0.194 84 D C 2.511 178.762 176.300 -0.080 0.000 0.994 84 D CA 1.927 55.941 54.000 0.022 0.000 0.830 84 D CB -0.491 40.361 40.800 0.086 0.000 0.959 84 D HN 0.593 nan 8.370 nan 0.000 0.452 85 S N 0.796 116.289 115.700 -0.345 0.000 2.374 85 S HA -0.247 4.223 4.470 0.000 0.000 0.227 85 S C 1.951 176.313 174.600 -0.397 0.000 1.037 85 S CA 0.914 58.730 58.200 -0.640 0.000 1.024 85 S CB -0.392 61.799 63.200 -1.682 0.000 0.861 85 S HN 0.187 nan 8.310 nan 0.000 0.456 86 R N 0.540 120.880 120.500 -0.267 0.000 2.112 86 R HA -0.095 4.245 4.340 0.000 0.000 0.242 86 R C 2.228 178.468 176.300 -0.099 0.000 1.137 86 R CA 1.791 57.806 56.100 -0.142 0.000 0.944 86 R CB -0.893 29.361 30.300 -0.076 0.000 0.857 86 R HN 0.417 nan 8.270 nan 0.000 0.435 87 I N 1.142 121.679 120.570 -0.055 0.000 2.208 87 I HA -0.257 3.913 4.170 0.000 0.000 0.245 87 I C 2.396 178.451 176.117 -0.103 0.000 1.097 87 I CA 1.260 62.559 61.300 -0.002 0.000 1.363 87 I CB -0.788 37.300 38.000 0.148 0.000 1.051 87 I HN 0.147 nan 8.210 nan 0.000 0.413 88 L N -0.695 120.370 121.223 -0.263 0.000 2.017 88 L HA -0.220 4.120 4.340 0.000 0.000 0.208 88 L C 2.504 179.253 176.870 -0.202 0.000 1.073 88 L CA 1.209 55.816 54.840 -0.389 0.000 0.745 88 L CB -0.489 41.236 42.059 -0.556 0.000 0.894 88 L HN 0.142 nan 8.230 nan 0.000 0.432 89 I N 0.033 120.502 120.570 -0.169 0.000 2.208 89 I HA -0.297 3.873 4.170 0.000 0.000 0.245 89 I C 2.573 178.664 176.117 -0.043 0.000 1.097 89 I CA 1.368 62.613 61.300 -0.093 0.000 1.363 89 I CB -0.287 37.665 38.000 -0.080 0.000 1.051 89 I HN 0.244 nan 8.210 nan 0.000 0.413 90 E N 1.181 121.359 120.200 -0.036 0.000 2.031 90 E HA -0.221 4.129 4.350 0.000 0.000 0.193 90 E C 2.116 178.732 176.600 0.025 0.000 0.994 90 E CA 1.681 58.079 56.400 -0.002 0.000 0.800 90 E CB -0.147 29.556 29.700 0.004 0.000 0.752 90 E HN 0.297 nan 8.360 nan 0.000 0.447 91 K N -0.096 120.328 120.400 0.040 0.000 2.103 91 K HA -0.145 4.175 4.320 0.000 0.000 0.207 91 K C 2.145 178.868 176.600 0.207 0.000 1.048 91 K CA 1.175 57.540 56.287 0.131 0.000 0.930 91 K CB -0.249 32.326 32.500 0.125 0.000 0.716 91 K HN 0.229 nan 8.250 nan 0.000 0.444 92 A N 1.547 124.456 122.820 0.148 0.000 1.898 92 A HA -0.147 4.173 4.320 0.000 0.000 0.216 92 A C 2.077 179.667 177.584 0.011 0.000 1.181 92 A CA 1.157 53.268 52.037 0.125 0.000 0.620 92 A CB -0.335 18.697 19.000 0.053 0.000 0.819 92 A HN 0.205 nan 8.150 nan 0.000 0.442 93 R N -0.720 119.785 120.500 0.009 0.000 2.096 93 R HA -0.069 4.271 4.340 0.000 0.000 0.235 93 R C 2.003 178.299 176.300 -0.007 0.000 1.127 93 R CA 1.386 57.486 56.100 -0.000 0.000 0.968 93 R CB -0.485 29.818 30.300 0.005 0.000 0.861 93 R HN 0.386 nan 8.270 nan 0.000 0.440 94 V N 0.965 120.877 119.914 -0.004 0.000 2.307 94 V HA -0.214 3.906 4.120 0.000 0.000 0.245 94 V C 2.232 178.293 176.094 -0.055 0.000 1.045 94 V CA 1.996 64.289 62.300 -0.011 0.000 1.024 94 V CB -0.384 31.447 31.823 0.014 0.000 0.651 94 V HN 0.282 nan 8.190 nan 0.000 0.449 95 E N 0.905 121.017 120.200 -0.146 0.000 2.204 95 E HA -0.168 4.182 4.350 0.000 0.000 0.195 95 E C 2.005 178.529 176.600 -0.127 0.000 0.990 95 E CA 1.569 57.794 56.400 -0.291 0.000 0.821 95 E CB -0.392 28.742 29.700 -0.944 0.000 0.750 95 E HN 0.521 nan 8.360 nan 0.000 0.477 96 A N 0.484 123.259 122.820 -0.074 0.000 1.858 96 A HA -0.207 4.114 4.320 0.000 0.000 0.216 96 A C 2.157 179.763 177.584 0.035 0.000 1.190 96 A CA 1.646 53.682 52.037 -0.002 0.000 0.617 96 A CB -0.585 18.422 19.000 0.011 0.000 0.827 96 A HN 0.255 nan 8.150 nan 0.000 0.443 97 Q N -0.292 119.518 119.800 0.017 0.000 2.084 97 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 97 Q C 2.444 178.451 176.000 0.011 0.000 0.978 97 Q CA 1.669 57.483 55.803 0.018 0.000 0.844 97 Q CB -0.867 27.877 28.738 0.010 0.000 0.898 97 Q HN 0.646 nan 8.270 nan 0.000 0.426 98 S N 0.049 115.749 115.700 0.000 0.000 2.382 98 S HA -0.197 4.273 4.470 0.000 0.000 0.228 98 S C 1.892 176.483 174.600 -0.016 0.000 1.027 98 S CA 1.138 59.331 58.200 -0.011 0.000 0.991 98 S CB -0.234 62.954 63.200 -0.020 0.000 0.823 98 S HN 0.480 nan 8.310 nan 0.000 0.469 99 H N 0.813 119.828 119.070 -0.091 0.000 2.389 99 H HA 0.078 4.634 4.556 0.000 0.000 0.299 99 H C 2.290 177.551 175.328 -0.110 0.000 1.081 99 H CA 1.482 57.449 56.048 -0.135 0.000 1.345 99 H CB -0.018 29.618 29.762 -0.210 0.000 1.393 99 H HN 0.390 nan 8.280 nan 0.000 0.520 100 R N -0.271 120.249 120.500 0.033 0.000 2.075 100 R HA -0.094 4.246 4.340 0.000 0.000 0.232 100 R C 2.516 178.778 176.300 -0.062 0.000 1.126 100 R CA 1.080 57.178 56.100 -0.003 0.000 0.963 100 R CB -0.187 30.127 30.300 0.023 0.000 0.858 100 R HN 0.173 nan 8.270 nan 0.000 0.435 101 L N 0.466 121.657 121.223 -0.054 0.000 2.093 101 L HA -0.137 4.203 4.340 0.000 0.000 0.208 101 L C 2.249 179.069 176.870 -0.082 0.000 1.085 101 L CA 2.107 56.913 54.840 -0.056 0.000 0.755 101 L CB -0.395 41.642 42.059 -0.036 0.000 0.904 101 L HN 0.336 nan 8.230 nan 0.000 0.435 102 T N -4.720 109.759 114.554 -0.124 0.000 3.010 102 T HA 0.032 4.383 4.350 0.000 0.000 0.252 102 T C 1.566 176.155 174.700 -0.185 0.000 1.047 102 T CA 0.333 62.351 62.100 -0.136 0.000 1.140 102 T CB -0.188 68.603 68.868 -0.129 0.000 0.885 102 T HN 0.097 nan 8.240 nan 0.000 0.464 103 L N 0.886 121.924 121.223 -0.308 0.000 2.585 103 L HA 0.383 4.723 4.340 0.000 0.000 0.226 103 L C 0.760 177.510 176.870 -0.200 0.000 1.113 103 L CA 0.802 55.451 54.840 -0.319 0.000 0.876 103 L CB -1.363 40.329 42.059 -0.613 0.000 1.072 103 L HN 0.496 nan 8.230 nan 0.000 0.468 104 E N 1.100 121.207 120.200 -0.156 0.000 2.320 104 E HA -0.228 4.122 4.350 0.000 0.000 0.234 104 E C -0.404 176.157 176.600 -0.064 0.000 1.183 104 E CA 0.531 56.878 56.400 -0.087 0.000 0.713 104 E CB -0.753 28.907 29.700 -0.067 0.000 1.226 104 E HN 0.317 nan 8.360 nan 0.000 0.382 105 D N -0.740 119.629 120.400 -0.051 0.000 2.812 105 D HA 0.155 4.795 4.640 0.000 0.000 0.210 105 D C -2.743 173.625 176.300 0.113 0.000 1.260 105 D CA -1.361 52.645 54.000 0.009 0.000 0.817 105 D CB 1.530 42.340 40.800 0.015 0.000 1.694 105 D HN -0.236 nan 8.370 nan 0.000 0.530 106 P HA 0.070 nan 4.420 nan 0.000 0.269 106 P C 0.355 177.677 177.300 0.036 0.000 1.215 106 P CA -0.461 62.667 63.100 0.047 0.000 0.780 106 P CB 0.469 32.060 31.700 -0.181 0.000 0.898 107 V N 0.145 120.016 119.914 -0.070 0.000 3.032 107 V HA 0.191 4.311 4.120 0.000 0.000 0.307 107 V C 0.813 176.920 176.094 0.021 0.000 1.097 107 V CA -0.076 62.014 62.300 -0.350 0.000 1.191 107 V CB -0.787 30.887 31.823 -0.248 0.000 0.964 107 V HN 0.766 nan 8.190 nan 0.000 0.494 108 T N 0.734 115.271 114.554 -0.027 0.000 2.849 108 T HA 0.417 4.767 4.350 0.000 0.000 0.284 108 T C 1.005 175.743 174.700 0.064 0.000 1.004 108 T CA -0.075 62.075 62.100 0.083 0.000 1.021 108 T CB 1.425 70.342 68.868 0.082 0.000 1.013 108 T HN 0.542 nan 8.240 nan 0.000 0.527 109 V N 0.887 120.838 119.914 0.063 0.000 2.427 109 V HA -0.096 4.024 4.120 0.000 0.000 0.248 109 V C 2.917 178.948 176.094 -0.106 0.000 1.051 109 V CA 1.894 64.198 62.300 0.007 0.000 1.048 109 V CB -0.931 30.941 31.823 0.082 0.000 0.666 109 V HN 0.991 nan 8.190 nan 0.000 0.456 110 E N -0.188 119.943 120.200 -0.115 0.000 2.077 110 E HA -0.257 4.093 4.350 0.000 0.000 0.193 110 E C 2.153 178.568 176.600 -0.308 0.000 0.989 110 E CA 1.716 57.861 56.400 -0.426 0.000 0.800 110 E CB -0.239 29.392 29.700 -0.116 0.000 0.746 110 E HN 0.707 nan 8.360 nan 0.000 0.452 111 Y N 1.252 121.425 120.300 -0.212 0.000 2.114 111 Y HA -0.201 4.349 4.550 0.000 0.000 0.284 111 Y C 2.356 178.138 175.900 -0.198 0.000 1.143 111 Y CA 1.619 59.608 58.100 -0.185 0.000 1.135 111 Y CB -0.513 37.834 38.460 -0.188 0.000 0.980 111 Y HN 0.046 nan 8.280 nan 0.000 0.499 112 L N -0.093 121.102 121.223 -0.047 0.000 2.189 112 L HA -0.233 4.107 4.340 0.000 0.000 0.214 112 L C 1.818 178.563 176.870 -0.207 0.000 1.097 112 L CA 2.527 57.316 54.840 -0.085 0.000 0.764 112 L CB -1.142 40.887 42.059 -0.049 0.000 0.900 112 L HN 0.408 nan 8.230 nan 0.000 0.436 113 T N -0.717 113.632 114.554 -0.341 0.000 2.770 113 T HA -0.174 4.176 4.350 0.000 0.000 0.258 113 T C 1.885 176.172 174.700 -0.688 0.000 1.039 113 T CA 1.327 63.150 62.100 -0.462 0.000 1.143 113 T CB -0.110 68.405 68.868 -0.588 0.000 0.866 113 T HN 0.319 nan 8.240 nan 0.000 0.428 114 R N -0.202 119.803 120.500 -0.825 0.000 2.139 114 R HA -0.168 4.172 4.340 0.000 0.000 0.243 114 R C 2.237 178.209 176.300 -0.547 0.000 1.145 114 R CA 1.435 57.024 56.100 -0.851 0.000 0.976 114 R CB -0.472 29.497 30.300 -0.552 0.000 0.866 114 R HN 0.493 nan 8.270 nan 0.000 0.449 115 Y N 0.179 120.106 120.300 -0.621 0.000 2.133 115 Y HA -0.151 4.399 4.550 0.000 0.000 0.287 115 Y C 1.930 177.634 175.900 -0.326 0.000 1.134 115 Y CA 1.712 59.538 58.100 -0.458 0.000 1.133 115 Y CB -0.407 37.784 38.460 -0.449 0.000 0.987 115 Y HN -0.126 nan 8.280 nan 0.000 0.502 116 V N 0.793 120.468 119.914 -0.398 0.000 2.343 116 V HA -0.329 3.792 4.120 0.000 0.000 0.247 116 V C 2.701 178.531 176.094 -0.439 0.000 1.051 116 V CA 1.840 63.872 62.300 -0.446 0.000 1.036 116 V CB -1.686 29.974 31.823 -0.272 0.000 0.654 116 V HN 0.576 nan 8.190 nan 0.000 0.451 117 A N 0.568 123.154 122.820 -0.391 0.000 1.933 117 A HA -0.082 4.238 4.320 0.000 0.000 0.218 117 A C 2.429 179.879 177.584 -0.223 0.000 1.175 117 A CA 1.911 53.786 52.037 -0.271 0.000 0.628 117 A CB -1.195 17.631 19.000 -0.291 0.000 0.814 117 A HN 0.525 nan 8.150 nan 0.000 0.444 118 G N -0.419 108.206 108.800 -0.291 0.000 2.421 118 G HA2 -0.142 3.818 3.960 0.000 0.000 0.216 118 G HA3 -0.142 3.818 3.960 0.000 0.000 0.216 118 G C 1.516 176.303 174.900 -0.189 0.000 1.171 118 G CA 1.279 46.253 45.100 -0.209 0.000 0.775 118 G HN 0.321 nan 8.290 nan 0.000 0.543 119 V N 0.556 120.262 119.914 -0.348 0.000 2.332 119 V HA -0.287 3.833 4.120 0.000 0.000 0.248 119 V C 2.907 178.984 176.094 -0.028 0.000 1.055 119 V CA 2.343 64.508 62.300 -0.225 0.000 1.038 119 V CB -0.661 30.881 31.823 -0.468 0.000 0.651 119 V HN 0.440 nan 8.190 nan 0.000 0.450 120 Q N -0.792 118.909 119.800 -0.165 0.000 2.050 120 Q HA -0.248 4.092 4.340 0.000 0.000 0.202 120 Q C 2.483 178.563 176.000 0.133 0.000 0.980 120 Q CA 1.625 57.429 55.803 0.001 0.000 0.840 120 Q CB -0.306 28.373 28.738 -0.098 0.000 0.898 120 Q HN 0.551 nan 8.270 nan 0.000 0.424 121 Q N 1.266 121.098 119.800 0.053 0.000 2.096 121 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 121 Q C 1.992 178.045 176.000 0.088 0.000 0.982 121 Q CA 1.522 57.362 55.803 0.061 0.000 0.850 121 Q CB -0.166 28.590 28.738 0.030 0.000 0.901 121 Q HN 0.262 nan 8.270 nan 0.000 0.422 122 R N -0.833 119.733 120.500 0.109 0.000 2.105 122 R HA -0.173 4.167 4.340 0.000 0.000 0.239 122 R C 1.415 177.779 176.300 0.107 0.000 1.135 122 R CA 1.390 57.548 56.100 0.097 0.000 0.967 122 R CB -0.193 30.172 30.300 0.108 0.000 0.861 122 R HN 0.259 nan 8.270 nan 0.000 0.442 123 Y N -0.113 120.217 120.300 0.050 0.000 2.519 123 Y HA -0.033 4.517 4.550 0.000 0.000 0.311 123 Y C 1.795 177.683 175.900 -0.021 0.000 1.207 123 Y CA 1.149 59.261 58.100 0.020 0.000 1.289 123 Y CB 0.270 38.760 38.460 0.050 0.000 1.059 123 Y HN 0.213 nan 8.280 nan 0.000 0.507 124 T N -3.800 110.804 114.554 0.083 0.000 3.010 124 T HA 0.036 4.387 4.350 0.000 0.000 0.257 124 T C 0.874 175.535 174.700 -0.065 0.000 1.020 124 T CA 0.054 62.155 62.100 0.001 0.000 0.938 124 T CB 0.035 68.901 68.868 -0.004 0.000 1.049 124 T HN 0.437 nan 8.240 nan 0.000 0.522 125 Q N 0.624 120.390 119.800 -0.057 0.000 2.088 125 Q HA 0.506 4.846 4.340 0.000 0.000 0.270 125 Q C -1.010 174.942 176.000 -0.081 0.000 0.854 125 Q CA -0.581 55.175 55.803 -0.077 0.000 1.104 125 Q CB 0.772 29.477 28.738 -0.056 0.000 1.251 125 Q HN 0.182 nan 8.270 nan 0.000 0.436 126 S N 0.104 115.739 115.700 -0.109 0.000 2.500 126 S HA 0.733 5.203 4.470 0.000 0.000 0.301 126 S C 0.023 174.537 174.600 -0.143 0.000 1.092 126 S CA -0.500 57.617 58.200 -0.139 0.000 1.030 126 S CB 1.705 64.777 63.200 -0.214 0.000 1.031 126 S HN 0.495 nan 8.310 nan 0.000 0.483 127 G N 0.245 108.965 108.800 -0.133 0.000 2.527 127 G HA2 0.449 4.410 3.960 0.000 0.000 0.248 127 G HA3 0.449 4.410 3.960 0.000 0.000 0.248 127 G C 1.071 175.889 174.900 -0.137 0.000 1.231 127 G CA 0.146 45.161 45.100 -0.142 0.000 0.838 127 G HN 1.528 nan 8.290 nan 0.000 0.570 128 G N -1.244 107.476 108.800 -0.134 0.000 2.155 128 G HA2 0.036 3.996 3.960 0.000 0.000 0.257 128 G HA3 0.036 3.996 3.960 0.000 0.000 0.257 128 G C 0.334 175.294 174.900 0.101 0.000 0.983 128 G CA 1.108 46.227 45.100 0.032 0.000 0.676 128 G HN 2.151 nan 8.290 nan 0.000 0.528 129 V N -2.918 116.988 119.914 -0.013 0.000 3.007 129 V HA 0.961 5.081 4.120 0.000 0.000 0.311 129 V C -0.122 175.961 176.094 -0.018 0.000 1.120 129 V CA -0.856 61.420 62.300 -0.040 0.000 0.980 129 V CB 1.766 33.465 31.823 -0.207 0.000 1.033 129 V HN 0.937 nan 8.190 nan 0.000 0.429 130 R N 2.192 122.689 120.500 -0.005 0.000 2.720 130 R HA 0.830 5.171 4.340 0.000 0.000 0.272 130 R C -2.867 173.421 176.300 -0.020 0.000 0.991 130 R CA -1.846 54.248 56.100 -0.010 0.000 1.010 130 R CB 1.149 31.440 30.300 -0.015 0.000 1.141 130 R HN 0.499 nan 8.270 nan 0.000 0.494 131 P HA 0.036 nan 4.420 nan 0.000 0.272 131 P C -1.014 176.247 177.300 -0.065 0.000 1.230 131 P CA -0.147 62.969 63.100 0.027 0.000 0.788 131 P CB 0.293 32.028 31.700 0.058 0.000 0.949 132 F N 0.407 120.321 119.950 -0.060 0.000 2.504 132 F HA 0.272 4.799 4.527 0.000 0.000 0.369 132 F C 1.765 177.533 175.800 -0.055 0.000 1.082 132 F CA 0.381 58.315 58.000 -0.111 0.000 1.216 132 F CB -0.073 38.804 39.000 -0.204 0.000 1.108 132 F HN 0.262 nan 8.300 nan 0.000 0.554 133 G N 3.544 112.410 108.800 0.110 0.000 3.343 133 G HA2 0.450 4.411 3.960 0.000 0.000 0.264 133 G HA3 0.450 4.411 3.960 0.000 0.000 0.264 133 G C -0.848 174.108 174.900 0.094 0.000 0.884 133 G CA -0.112 45.040 45.100 0.087 0.000 1.916 133 G HN 0.448 nan 8.290 nan 0.000 0.618 134 V N -0.230 119.742 119.914 0.096 0.000 3.012 134 V HA 0.609 4.729 4.120 0.000 0.000 0.307 134 V C -0.388 175.735 176.094 0.047 0.000 1.166 134 V CA -0.847 61.497 62.300 0.073 0.000 0.974 134 V CB 2.277 34.097 31.823 -0.005 0.000 1.040 134 V HN 0.315 nan 8.190 nan 0.000 0.428 135 S N 1.558 117.297 115.700 0.066 0.000 2.526 135 S HA 0.877 5.347 4.470 0.000 0.000 0.293 135 S C -0.296 174.334 174.600 0.049 0.000 1.092 135 S CA -0.409 57.809 58.200 0.030 0.000 0.980 135 S CB 2.033 65.238 63.200 0.009 0.000 1.048 135 S HN 1.109 nan 8.310 nan 0.000 0.483 136 T N 0.614 115.177 114.554 0.015 0.000 2.916 136 T HA 0.771 5.121 4.350 0.000 0.000 0.292 136 T C -1.233 173.467 174.700 0.000 0.000 1.064 136 T CA -0.809 61.309 62.100 0.032 0.000 1.011 136 T CB 0.740 69.611 68.868 0.004 0.000 1.152 136 T HN 0.400 nan 8.240 nan 0.000 0.510 137 L N 2.093 123.318 121.223 0.003 0.000 2.343 137 L HA 0.594 4.934 4.340 0.000 0.000 0.278 137 L C -0.899 175.978 176.870 0.011 0.000 0.996 137 L CA -0.885 53.947 54.840 -0.013 0.000 0.831 137 L CB 1.524 43.550 42.059 -0.055 0.000 1.232 137 L HN 0.620 nan 8.230 nan 0.000 0.413 138 I N 3.110 123.705 120.570 0.042 0.000 2.406 138 I HA 0.770 4.940 4.170 0.000 0.000 0.290 138 I C -0.134 176.017 176.117 0.056 0.000 0.999 138 I CA -0.352 60.967 61.300 0.033 0.000 1.124 138 I CB 1.988 39.998 38.000 0.016 0.000 1.289 138 I HN 0.634 nan 8.210 nan 0.000 0.441 139 A N 4.242 127.064 122.820 0.003 0.000 2.539 139 A HA 1.018 5.338 4.320 0.000 0.000 0.296 139 A C -0.395 177.146 177.584 -0.072 0.000 1.073 139 A CA -0.209 51.811 52.037 -0.029 0.000 0.700 139 A CB 2.002 20.973 19.000 -0.049 0.000 1.296 139 A HN 0.957 nan 8.150 nan 0.000 0.405 140 G N -0.739 107.972 108.800 -0.149 0.000 2.336 140 G HA2 0.511 4.471 3.960 0.000 0.000 0.286 140 G HA3 0.511 4.471 3.960 0.000 0.000 0.286 140 G C -1.937 172.788 174.900 -0.292 0.000 1.269 140 G CA -0.635 44.389 45.100 -0.127 0.000 0.873 140 G HN 0.801 nan 8.290 nan 0.000 0.494 141 F N 1.236 121.252 119.950 0.109 0.000 2.493 141 F HA 0.446 4.973 4.527 0.000 0.000 0.329 141 F C -0.026 175.899 175.800 0.208 0.000 1.126 141 F CA -0.600 57.483 58.000 0.137 0.000 0.937 141 F CB 2.030 41.097 39.000 0.112 0.000 1.146 141 F HN 0.221 nan 8.300 nan 0.000 0.442 142 D N 4.107 124.692 120.400 0.308 0.000 2.419 142 D HA 0.039 4.679 4.640 0.000 0.000 0.236 142 D C -2.073 174.356 176.300 0.214 0.000 1.165 142 D CA -1.049 53.102 54.000 0.252 0.000 0.882 142 D CB 0.435 41.339 40.800 0.174 0.000 1.201 142 D HN 0.218 nan 8.370 nan 0.000 0.443 143 P HA -0.004 nan 4.420 nan 0.000 0.229 143 P C -0.637 176.686 177.300 0.039 0.000 1.597 143 P CA 0.851 63.956 63.100 0.008 0.000 1.030 143 P CB -0.002 31.668 31.700 -0.050 0.000 1.897 144 D N 0.265 120.714 120.400 0.082 0.000 6.485 144 D HA -0.132 4.508 4.640 0.000 0.000 0.290 144 D C -1.131 175.263 176.300 0.157 0.000 2.203 144 D CA -0.122 53.950 54.000 0.120 0.000 1.658 144 D CB -0.720 40.174 40.800 0.156 0.000 1.016 144 D HN 0.259 nan 8.370 nan 0.000 1.034 145 E N -0.390 120.037 120.200 0.378 0.000 6.621 145 E HA -0.144 4.207 4.350 0.000 0.000 0.289 145 E C -2.456 174.260 176.600 0.193 0.000 1.257 145 E CA 0.286 56.852 56.400 0.277 0.000 1.311 145 E CB -0.293 29.498 29.700 0.153 0.000 0.936 145 E HN 0.323 nan 8.360 nan 0.000 0.298 146 P HA -0.032 nan 4.420 nan 0.000 0.264 146 P C -0.806 176.307 177.300 -0.313 0.000 1.183 146 P CA 0.599 63.396 63.100 -0.506 0.000 0.763 146 P CB 0.524 32.117 31.700 -0.179 0.000 0.807 147 K N 2.861 123.021 120.400 -0.400 0.000 2.292 147 K HA 0.564 4.884 4.320 0.000 0.000 0.257 147 K C -0.603 175.917 176.600 -0.133 0.000 0.940 147 K CA -0.962 55.224 56.287 -0.168 0.000 0.811 147 K CB 2.038 34.532 32.500 -0.010 0.000 1.120 147 K HN 0.379 nan 8.250 nan 0.000 0.428 148 L N 3.221 124.345 121.223 -0.164 0.000 2.439 148 L HA 0.492 4.833 4.340 0.000 0.000 0.270 148 L C -1.921 174.859 176.870 -0.150 0.000 0.972 148 L CA -0.470 54.316 54.840 -0.088 0.000 0.836 148 L CB 1.221 43.235 42.059 -0.074 0.000 1.255 148 L HN 0.547 nan 8.230 nan 0.000 0.404 149 Y N 2.494 122.840 120.300 0.076 0.000 2.576 149 Y HA 0.679 5.229 4.550 0.000 0.000 0.346 149 Y C -0.554 175.404 175.900 0.097 0.000 1.018 149 Y CA -0.512 57.681 58.100 0.155 0.000 1.050 149 Y CB 2.136 40.681 38.460 0.142 0.000 1.280 149 Y HN 0.610 nan 8.280 nan 0.000 0.474 150 Q N 1.314 121.321 119.800 0.345 0.000 2.359 150 Q HA 0.647 4.987 4.340 0.000 0.000 0.274 150 Q C -1.564 174.555 176.000 0.198 0.000 1.074 150 Q CA -0.765 55.118 55.803 0.133 0.000 0.810 150 Q CB 2.555 31.223 28.738 -0.116 0.000 1.342 150 Q HN 0.849 nan 8.270 nan 0.000 0.427 151 T N -0.213 114.397 114.554 0.094 0.000 2.906 151 T HA 0.714 5.064 4.350 0.000 0.000 0.295 151 T C -0.777 173.946 174.700 0.040 0.000 1.075 151 T CA -0.743 61.412 62.100 0.090 0.000 1.005 151 T CB 1.929 70.800 68.868 0.006 0.000 1.136 151 T HN 0.682 nan 8.240 nan 0.000 0.498 152 E N 0.708 120.937 120.200 0.047 0.000 2.433 152 E HA 0.448 4.799 4.350 0.000 0.000 0.273 152 E C -2.582 174.038 176.600 0.033 0.000 0.950 152 E CA -2.565 53.855 56.400 0.034 0.000 0.796 152 E CB 1.398 31.125 29.700 0.043 0.000 1.330 152 E HN 0.212 nan 8.360 nan 0.000 0.455 153 P HA -0.286 nan 4.420 nan 0.000 0.217 153 P C 1.521 178.857 177.300 0.060 0.000 1.148 153 P CA 2.292 65.432 63.100 0.066 0.000 0.834 153 P CB 0.035 31.778 31.700 0.072 0.000 0.783 154 S N -1.879 113.848 115.700 0.045 0.000 2.399 154 S HA -0.026 4.444 4.470 0.000 0.000 0.231 154 S C 1.835 176.463 174.600 0.047 0.000 1.022 154 S CA 1.407 59.629 58.200 0.037 0.000 0.983 154 S CB -1.398 61.823 63.200 0.035 0.000 0.803 154 S HN 0.325 nan 8.310 nan 0.000 0.480 155 G N 0.463 109.294 108.800 0.052 0.000 2.184 155 G HA2 -0.156 3.804 3.960 0.000 0.000 0.206 155 G HA3 -0.156 3.804 3.960 0.000 0.000 0.206 155 G C 0.029 174.998 174.900 0.115 0.000 0.995 155 G CA -0.074 45.057 45.100 0.052 0.000 0.651 155 G HN 0.552 nan 8.290 nan 0.000 0.511 156 I N 1.020 121.663 120.570 0.121 0.000 2.662 156 I HA 0.587 4.757 4.170 0.000 0.000 0.291 156 I C 0.585 176.850 176.117 0.246 0.000 1.046 156 I CA -0.776 60.616 61.300 0.153 0.000 1.361 156 I CB 0.838 38.887 38.000 0.083 0.000 1.429 156 I HN 0.344 nan 8.210 nan 0.000 0.558 157 Y N 2.755 123.098 120.300 0.072 0.000 2.670 157 Y HA 0.787 5.338 4.550 0.000 0.000 0.334 157 Y C -0.863 175.153 175.900 0.194 0.000 1.185 157 Y CA -1.239 56.937 58.100 0.126 0.000 1.053 157 Y CB 1.153 39.656 38.460 0.071 0.000 1.298 157 Y HN 0.613 nan 8.280 nan 0.000 0.459 158 S N -0.135 115.736 115.700 0.285 0.000 2.627 158 S HA 0.653 5.123 4.470 0.000 0.000 0.268 158 S C -1.345 173.493 174.600 0.397 0.000 1.130 158 S CA -0.600 57.716 58.200 0.194 0.000 0.819 158 S CB 0.734 63.950 63.200 0.025 0.000 1.100 158 S HN 1.510 nan 8.310 nan 0.000 0.465 159 S N -0.357 115.332 115.700 -0.019 0.000 2.608 159 S HA 0.848 5.318 4.470 0.000 0.000 0.291 159 S C -1.473 172.959 174.600 -0.281 0.000 1.146 159 S CA -0.600 57.385 58.200 -0.359 0.000 1.043 159 S CB 0.165 62.853 63.200 -0.853 0.000 1.037 159 S HN 0.742 nan 8.310 nan 0.000 0.520 160 W N 0.038 121.168 121.300 -0.283 0.000 2.950 160 W HA 0.538 5.198 4.660 0.000 0.000 0.340 160 W C 0.973 177.348 176.519 -0.240 0.000 1.139 160 W CA -0.855 56.362 57.345 -0.213 0.000 1.188 160 W CB 1.618 30.978 29.460 -0.167 0.000 1.426 160 W HN 0.677 nan 8.180 nan 0.000 0.531 161 S N 1.039 116.692 115.700 -0.078 0.000 2.414 161 S HA 0.381 4.851 4.470 0.000 0.000 0.227 161 S C 0.386 174.746 174.600 -0.399 0.000 1.022 161 S CA 0.921 58.985 58.200 -0.226 0.000 0.958 161 S CB 0.042 63.063 63.200 -0.298 0.000 0.797 161 S HN 0.499 nan 8.310 nan 0.000 0.493 162 A N 0.561 123.214 122.820 -0.278 0.000 2.577 162 A HA 0.745 5.065 4.320 0.000 0.000 0.297 162 A C -1.253 176.320 177.584 -0.019 0.000 1.060 162 A CA -0.571 51.327 52.037 -0.232 0.000 0.697 162 A CB 1.598 20.322 19.000 -0.460 0.000 1.281 162 A HN 0.065 nan 8.150 nan 0.000 0.402 163 Q N 0.015 119.746 119.800 -0.114 0.000 2.575 163 Q HA 0.793 5.134 4.340 0.000 0.000 0.290 163 Q C -1.115 174.726 176.000 -0.266 0.000 0.963 163 Q CA 0.165 55.789 55.803 -0.300 0.000 0.783 163 Q CB 2.061 30.348 28.738 -0.752 0.000 1.467 163 Q HN 1.419 nan 8.270 nan 0.000 0.402 164 T N 1.850 116.221 114.554 -0.305 0.000 2.923 164 T HA 0.821 5.171 4.350 0.000 0.000 0.311 164 T C -1.356 173.209 174.700 -0.225 0.000 1.183 164 T CA -0.342 61.632 62.100 -0.209 0.000 1.020 164 T CB 0.559 69.352 68.868 -0.126 0.000 1.165 164 T HN 0.690 nan 8.240 nan 0.000 0.482 165 I N 0.263 120.728 120.570 -0.173 0.000 3.095 165 I HA 0.952 5.122 4.170 0.000 0.000 0.310 165 I C 0.260 176.314 176.117 -0.105 0.000 1.196 165 I CA -0.778 60.438 61.300 -0.140 0.000 0.985 165 I CB 1.788 39.709 38.000 -0.132 0.000 1.250 165 I HN 1.142 nan 8.210 nan 0.000 0.446 166 G N 2.665 111.420 108.800 -0.075 0.000 2.483 166 G HA2 -0.043 3.917 3.960 0.000 0.000 0.521 166 G HA3 -0.043 3.917 3.960 0.000 0.000 0.521 166 G C -0.688 174.181 174.900 -0.052 0.000 1.278 166 G CA -0.450 44.612 45.100 -0.063 0.000 0.965 166 G HN 1.231 nan 8.290 nan 0.000 0.504 167 R N 0.183 120.655 120.500 -0.047 0.000 2.623 167 R HA 0.416 4.756 4.340 0.000 0.000 0.271 167 R C 0.782 177.057 176.300 -0.042 0.000 1.043 167 R CA 0.675 56.752 56.100 -0.038 0.000 1.083 167 R CB -0.251 30.029 30.300 -0.035 0.000 0.974 167 R HN 1.068 nan 8.270 nan 0.000 0.436 168 N N -0.003 118.678 118.700 -0.031 0.000 2.753 168 N HA -0.288 4.452 4.740 0.000 0.000 0.251 168 N C 0.596 176.087 175.510 -0.032 0.000 1.097 168 N CA 0.956 53.989 53.050 -0.028 0.000 0.786 168 N CB -0.833 37.634 38.487 -0.033 0.000 1.137 168 N HN 0.872 nan 8.380 nan 0.000 0.566 169 S N -0.157 115.519 115.700 -0.040 0.000 2.419 169 S HA -0.157 4.313 4.470 0.000 0.000 0.233 169 S C 1.686 176.269 174.600 -0.027 0.000 1.016 169 S CA 1.242 59.412 58.200 -0.050 0.000 0.974 169 S CB 0.001 63.158 63.200 -0.072 0.000 0.786 169 S HN 0.286 nan 8.310 nan 0.000 0.492 170 K N 1.363 121.756 120.400 -0.013 0.000 2.032 170 K HA -0.035 4.285 4.320 0.000 0.000 0.209 170 K C 2.297 178.911 176.600 0.023 0.000 1.048 170 K CA 2.081 58.373 56.287 0.007 0.000 0.927 170 K CB -1.098 31.408 32.500 0.010 0.000 0.712 170 K HN 0.488 nan 8.250 nan 0.000 0.441 171 T N -0.018 114.547 114.554 0.018 0.000 2.569 171 T HA -0.176 4.174 4.350 0.000 0.000 0.263 171 T C 1.710 176.449 174.700 0.064 0.000 1.074 171 T CA 1.757 63.879 62.100 0.035 0.000 1.176 171 T CB -0.672 68.204 68.868 0.013 0.000 0.863 171 T HN 0.151 nan 8.240 nan 0.000 0.410 172 V N 1.890 121.822 119.914 0.029 0.000 2.546 172 V HA -0.214 3.906 4.120 0.000 0.000 0.254 172 V C 2.462 178.628 176.094 0.119 0.000 1.076 172 V CA 2.315 64.643 62.300 0.046 0.000 1.087 172 V CB -0.611 31.188 31.823 -0.040 0.000 0.674 172 V HN 0.402 nan 8.190 nan 0.000 0.470 173 R N -0.588 119.954 120.500 0.071 0.000 2.062 173 R HA -0.163 4.177 4.340 0.000 0.000 0.229 173 R C 2.284 178.653 176.300 0.114 0.000 1.128 173 R CA 1.858 58.002 56.100 0.074 0.000 0.960 173 R CB -0.307 30.015 30.300 0.036 0.000 0.855 173 R HN 0.554 nan 8.270 nan 0.000 0.432 174 E N 0.254 120.518 120.200 0.107 0.000 2.049 174 E HA -0.238 4.113 4.350 0.000 0.000 0.198 174 E C 1.521 178.193 176.600 0.119 0.000 1.007 174 E CA 1.852 58.311 56.400 0.098 0.000 0.809 174 E CB -0.491 29.262 29.700 0.089 0.000 0.749 174 E HN 0.356 nan 8.360 nan 0.000 0.450 175 F N 0.761 120.726 119.950 0.026 0.000 2.063 175 F HA -0.268 4.259 4.527 0.000 0.000 0.298 175 F C 1.869 177.699 175.800 0.050 0.000 1.109 175 F CA 1.725 59.744 58.000 0.032 0.000 1.212 175 F CB -0.325 38.689 39.000 0.023 0.000 0.973 175 F HN 0.004 nan 8.300 nan 0.000 0.480 176 L N 0.041 121.410 121.223 0.244 0.000 2.083 176 L HA -0.213 4.127 4.340 0.000 0.000 0.209 176 L C 2.322 179.230 176.870 0.063 0.000 1.083 176 L CA 1.704 56.635 54.840 0.153 0.000 0.752 176 L CB -0.902 41.267 42.059 0.183 0.000 0.899 176 L HN 0.258 nan 8.230 nan 0.000 0.433 177 E N 0.759 120.992 120.200 0.055 0.000 2.268 177 E HA -0.168 4.182 4.350 0.000 0.000 0.195 177 E C 0.978 177.583 176.600 0.008 0.000 0.995 177 E CA 0.775 57.204 56.400 0.048 0.000 0.836 177 E CB 0.041 29.773 29.700 0.053 0.000 0.763 177 E HN 0.484 nan 8.360 nan 0.000 0.491 178 K N -0.034 120.329 120.400 -0.062 0.000 3.167 178 K HA 0.246 4.566 4.320 0.000 0.000 0.208 178 K C 0.015 176.489 176.600 -0.211 0.000 1.159 178 K CA -0.150 56.076 56.287 -0.101 0.000 1.018 178 K CB 0.493 32.941 32.500 -0.087 0.000 0.927 178 K HN -0.129 nan 8.250 nan 0.000 0.476 179 N N -0.084 118.508 118.700 -0.180 0.000 1.856 179 N HA 0.016 4.756 4.740 0.000 0.000 0.223 179 N C -1.483 173.996 175.510 -0.051 0.000 1.438 179 N CA -0.106 52.803 53.050 -0.236 0.000 0.693 179 N CB 0.437 38.544 38.487 -0.634 0.000 1.051 179 N HN 0.312 nan 8.380 nan 0.000 0.563 183 P HA 0.089 nan 4.420 nan 0.000 0.235 183 P C 0.600 177.908 177.300 0.012 0.000 1.080 183 P CA 0.627 63.708 63.100 -0.033 0.000 1.096 183 P CB -0.325 31.390 31.700 0.025 0.000 1.085 184 A N 2.662 125.484 122.820 0.003 0.000 2.248 184 A HA 0.000 4.321 4.320 0.000 0.000 0.210 184 A C 0.897 178.503 177.584 0.037 0.000 1.174 184 A CA 1.172 53.221 52.037 0.021 0.000 0.750 184 A CB -0.283 18.722 19.000 0.009 0.000 0.780 184 A HN 0.394 nan 8.150 nan 0.000 0.478 185 T N -1.645 112.937 114.554 0.046 0.000 2.893 185 T HA 0.346 4.696 4.350 0.000 0.000 0.293 185 T C 1.204 175.952 174.700 0.079 0.000 1.027 185 T CA -0.443 61.691 62.100 0.058 0.000 0.988 185 T CB 1.950 70.850 68.868 0.053 0.000 1.043 185 T HN -0.110 nan 8.240 nan 0.000 0.461 186 V N 2.113 122.077 119.914 0.083 0.000 2.332 186 V HA -0.183 3.937 4.120 0.000 0.000 0.248 186 V C 2.526 178.694 176.094 0.123 0.000 1.055 186 V CA 2.227 64.583 62.300 0.094 0.000 1.038 186 V CB -0.473 31.402 31.823 0.086 0.000 0.651 186 V HN 0.974 nan 8.190 nan 0.000 0.450 187 E N 0.766 121.057 120.200 0.151 0.000 2.051 187 E HA -0.292 4.058 4.350 0.000 0.000 0.192 187 E C 2.217 178.968 176.600 0.251 0.000 0.991 187 E CA 1.724 58.273 56.400 0.249 0.000 0.799 187 E CB -0.165 29.629 29.700 0.156 0.000 0.748 187 E HN 0.877 nan 8.360 nan 0.000 0.449 188 E N -0.169 120.118 120.200 0.146 0.000 2.347 188 E HA -0.144 4.206 4.350 0.000 0.000 0.196 188 E C 2.118 178.790 176.600 0.120 0.000 1.008 188 E CA 0.904 57.378 56.400 0.123 0.000 0.852 188 E CB -0.268 29.473 29.700 0.069 0.000 0.783 188 E HN 0.263 nan 8.360 nan 0.000 0.505 189 C N 0.125 119.493 119.300 0.113 0.000 2.505 189 C HA 0.096 4.557 4.460 0.000 0.000 0.279 189 C C 2.485 177.523 174.990 0.080 0.000 1.316 189 C CA 0.291 59.371 59.018 0.103 0.000 1.720 189 C CB -0.589 27.212 27.740 0.101 0.000 2.050 189 C HN 0.392 nan 8.230 nan 0.000 0.493 190 V N 1.386 121.325 119.914 0.042 0.000 2.759 190 V HA -0.151 3.969 4.120 0.000 0.000 0.256 190 V C 2.509 178.538 176.094 -0.107 0.000 1.080 190 V CA 2.043 64.271 62.300 -0.119 0.000 1.101 190 V CB -0.849 30.766 31.823 -0.346 0.000 0.698 190 V HN 0.600 nan 8.190 nan 0.000 0.477 191 K N 0.160 120.641 120.400 0.134 0.000 2.007 191 K HA -0.152 4.168 4.320 0.000 0.000 0.206 191 K C 2.175 178.868 176.600 0.156 0.000 1.047 191 K CA 1.343 57.776 56.287 0.242 0.000 0.937 191 K CB -0.235 32.432 32.500 0.277 0.000 0.718 191 K HN 0.320 nan 8.250 nan 0.000 0.438 192 L N 1.606 122.927 121.223 0.163 0.000 2.129 192 L HA -0.171 4.169 4.340 0.000 0.000 0.212 192 L C 1.926 178.910 176.870 0.191 0.000 1.087 192 L CA 1.932 56.906 54.840 0.222 0.000 0.757 192 L CB -0.746 41.446 42.059 0.221 0.000 0.896 192 L HN 0.245 nan 8.230 nan 0.000 0.434 193 T N -1.387 113.222 114.554 0.091 0.000 2.701 193 T HA -0.134 4.217 4.350 0.000 0.000 0.263 193 T C 1.925 176.596 174.700 -0.048 0.000 1.040 193 T CA 1.669 63.780 62.100 0.019 0.000 1.147 193 T CB -0.345 68.507 68.868 -0.026 0.000 0.865 193 T HN 0.194 nan 8.240 nan 0.000 0.426 194 V N 1.524 121.403 119.914 -0.059 0.000 2.392 194 V HA -0.179 3.941 4.120 0.000 0.000 0.249 194 V C 2.588 178.626 176.094 -0.093 0.000 1.059 194 V CA 1.585 63.841 62.300 -0.073 0.000 1.051 194 V CB -0.658 31.142 31.823 -0.039 0.000 0.658 194 V HN 0.357 nan 8.190 nan 0.000 0.455 195 R N 0.763 121.225 120.500 -0.064 0.000 2.073 195 R HA -0.152 4.188 4.340 0.000 0.000 0.234 195 R C 2.687 178.613 176.300 -0.623 0.000 1.134 195 R CA 1.816 57.819 56.100 -0.162 0.000 0.952 195 R CB -0.516 29.853 30.300 0.116 0.000 0.850 195 R HN 0.723 nan 8.270 nan 0.000 0.433 196 S N 0.800 116.101 115.700 -0.665 0.000 2.382 196 S HA -0.102 4.368 4.470 0.000 0.000 0.228 196 S C 2.061 176.382 174.600 -0.465 0.000 1.027 196 S CA 0.900 58.571 58.200 -0.881 0.000 0.991 196 S CB -0.433 62.635 63.200 -0.220 0.000 0.823 196 S HN 0.217 nan 8.310 nan 0.000 0.469 197 L N 0.682 121.740 121.223 -0.276 0.000 2.056 197 L HA 0.070 4.410 4.340 0.000 0.000 0.207 197 L C 2.529 179.290 176.870 -0.180 0.000 1.078 197 L CA 0.927 55.655 54.840 -0.186 0.000 0.749 197 L CB -0.578 41.401 42.059 -0.134 0.000 0.901 197 L HN 0.300 nan 8.230 nan 0.000 0.433 198 L N -0.386 120.722 121.223 -0.193 0.000 2.261 198 L HA -0.193 4.147 4.340 0.000 0.000 0.216 198 L C 2.485 179.265 176.870 -0.149 0.000 1.114 198 L CA 0.701 55.455 54.840 -0.143 0.000 0.777 198 L CB -0.469 41.520 42.059 -0.117 0.000 0.910 198 L HN 0.296 nan 8.230 nan 0.000 0.440 199 E N -0.459 119.606 120.200 -0.225 0.000 2.268 199 E HA -0.118 4.232 4.350 0.000 0.000 0.195 199 E C 1.938 178.478 176.600 -0.099 0.000 0.995 199 E CA 1.039 57.339 56.400 -0.167 0.000 0.836 199 E CB 0.207 29.772 29.700 -0.226 0.000 0.763 199 E HN 0.393 nan 8.360 nan 0.000 0.491 200 V N -0.632 119.219 119.914 -0.105 0.000 3.431 200 V HA -0.025 4.095 4.120 0.000 0.000 0.255 200 V C 2.057 178.112 176.094 -0.065 0.000 1.403 200 V CA 0.250 62.506 62.300 -0.073 0.000 1.101 200 V CB 0.679 32.459 31.823 -0.072 0.000 0.891 200 V HN -0.041 nan 8.190 nan 0.000 0.446 201 V N -0.208 119.661 119.914 -0.075 0.000 2.594 201 V HA -0.114 4.006 4.120 0.000 0.000 0.253 201 V C 0.865 176.931 176.094 -0.048 0.000 1.069 201 V CA 0.893 63.155 62.300 -0.062 0.000 1.082 201 V CB -0.789 30.994 31.823 -0.068 0.000 0.680 201 V HN 0.756 nan 8.190 nan 0.000 0.469 202 Q N 0.182 119.954 119.800 -0.046 0.000 2.438 202 Q HA -0.165 4.176 4.340 0.000 0.000 0.356 202 Q C 0.425 176.408 176.000 -0.028 0.000 1.438 202 Q CA 1.170 56.953 55.803 -0.033 0.000 0.973 202 Q CB -2.412 26.309 28.738 -0.028 0.000 1.151 202 Q HN 0.740 nan 8.270 nan 0.000 0.328 207 A N 1.768 124.581 122.820 -0.012 0.000 1.883 207 A HA -0.053 4.267 4.320 0.000 0.000 0.217 207 A C 2.185 179.764 177.584 -0.009 0.000 1.186 207 A CA 2.379 54.413 52.037 -0.005 0.000 0.624 207 A CB -0.134 18.867 19.000 0.002 0.000 0.822 207 A HN 0.913 nan 8.150 nan 0.000 0.444 208 K N -0.656 119.737 120.400 -0.011 0.000 2.444 208 K HA 0.141 4.461 4.320 0.000 0.000 0.193 208 K C 0.637 177.223 176.600 -0.022 0.000 1.024 208 K CA 0.895 57.174 56.287 -0.014 0.000 1.077 208 K CB -0.074 32.420 32.500 -0.010 0.000 0.833 208 K HN 0.319 nan 8.250 nan 0.000 0.517 209 N N 0.582 119.266 118.700 -0.027 0.000 2.336 209 N HA 0.086 4.826 4.740 0.000 0.000 0.189 209 N C -0.659 174.823 175.510 -0.047 0.000 1.113 209 N CA 0.227 53.256 53.050 -0.036 0.000 0.858 209 N CB 0.514 38.979 38.487 -0.036 0.000 0.970 209 N HN 0.187 nan 8.380 nan 0.000 0.471 210 I N 1.553 122.096 120.570 -0.044 0.000 2.466 210 I HA 0.229 4.399 4.170 0.000 0.000 0.289 210 I C -0.040 176.045 176.117 -0.054 0.000 1.026 210 I CA -0.915 60.351 61.300 -0.056 0.000 1.078 210 I CB 1.798 39.764 38.000 -0.057 0.000 1.249 210 I HN 0.044 nan 8.210 nan 0.000 0.429 211 E N 6.812 126.973 120.200 -0.065 0.000 2.266 211 E HA 0.761 5.111 4.350 0.000 0.000 0.268 211 E C -1.407 175.148 176.600 -0.075 0.000 0.879 211 E CA -0.818 55.546 56.400 -0.061 0.000 0.762 211 E CB 3.023 32.691 29.700 -0.054 0.000 1.199 211 E HN 0.217 nan 8.360 nan 0.000 0.422 212 I N 1.463 121.989 120.570 -0.075 0.000 2.785 212 I HA 0.435 4.605 4.170 0.000 0.000 0.302 212 I C -0.599 175.483 176.117 -0.059 0.000 1.069 212 I CA -0.720 60.528 61.300 -0.086 0.000 1.045 212 I CB 2.161 40.078 38.000 -0.138 0.000 1.236 212 I HN 0.674 nan 8.210 nan 0.000 0.429 213 T N 3.866 118.391 114.554 -0.049 0.000 2.991 213 T HA 0.513 4.863 4.350 0.000 0.000 0.303 213 T C -0.638 174.058 174.700 -0.008 0.000 1.015 213 T CA -0.388 61.699 62.100 -0.021 0.000 1.007 213 T CB 2.245 71.106 68.868 -0.013 0.000 1.034 213 T HN 0.200 nan 8.240 nan 0.000 0.446 214 V N 3.312 123.232 119.914 0.011 0.000 2.435 214 V HA 0.656 4.776 4.120 0.000 0.000 0.290 214 V C -0.236 175.903 176.094 0.075 0.000 1.030 214 V CA -0.749 61.574 62.300 0.039 0.000 0.881 214 V CB 1.843 33.689 31.823 0.038 0.000 0.983 214 V HN 0.663 nan 8.190 nan 0.000 0.445 215 V N 6.310 126.296 119.914 0.120 0.000 2.409 215 V HA 0.583 4.703 4.120 0.000 0.000 0.291 215 V C -0.241 176.055 176.094 0.336 0.000 1.020 215 V CA -0.419 61.997 62.300 0.193 0.000 0.848 215 V CB 1.513 33.444 31.823 0.180 0.000 0.990 215 V HN 0.944 nan 8.190 nan 0.000 0.430 216 K N 6.182 126.716 120.400 0.224 0.000 2.238 216 K HA 0.616 4.937 4.320 0.000 0.000 0.239 216 K C -2.675 173.770 176.600 -0.258 0.000 0.987 216 K CA -1.993 54.317 56.287 0.038 0.000 0.857 216 K CB 1.975 34.457 32.500 -0.029 0.000 1.154 216 K HN 0.400 nan 8.250 nan 0.000 0.439 217 P HA -0.074 nan 4.420 nan 0.000 0.269 217 P C -1.205 175.932 177.300 -0.272 0.000 1.211 217 P CA 0.477 63.017 63.100 -0.933 0.000 0.781 217 P CB 0.254 31.421 31.700 -0.889 0.000 0.877 218 D N 0.283 120.615 120.400 -0.113 0.000 2.746 218 D HA -0.142 4.498 4.640 0.000 0.000 0.241 218 D C -0.580 175.730 176.300 0.016 0.000 1.140 218 D CA 1.213 55.194 54.000 -0.031 0.000 0.707 218 D CB -2.284 38.480 40.800 -0.059 0.000 1.034 218 D HN 0.404 nan 8.370 nan 0.000 0.423 219 S N -0.741 115.015 115.700 0.094 0.000 3.550 219 S HA -0.249 4.222 4.470 0.000 0.000 0.372 219 S C 0.010 174.656 174.600 0.076 0.000 0.966 219 S CA 0.920 59.191 58.200 0.117 0.000 1.229 219 S CB -0.488 62.763 63.200 0.085 0.000 0.917 219 S HN 0.580 nan 8.310 nan 0.000 0.496 220 D N 0.966 121.409 120.400 0.072 0.000 2.479 220 D HA 0.579 5.219 4.640 0.000 0.000 0.247 220 D C -0.423 175.921 176.300 0.073 0.000 1.119 220 D CA -0.290 53.739 54.000 0.049 0.000 0.922 220 D CB 0.181 40.989 40.800 0.014 0.000 1.014 220 D HN 0.410 nan 8.370 nan 0.000 0.510 221 I N 2.652 123.264 120.570 0.069 0.000 2.406 221 I HA 0.447 4.617 4.170 0.000 0.000 0.290 221 I C -0.668 175.476 176.117 0.046 0.000 0.999 221 I CA -1.001 60.339 61.300 0.066 0.000 1.124 221 I CB 2.247 40.288 38.000 0.068 0.000 1.289 221 I HN 0.033 nan 8.210 nan 0.000 0.441 222 V N 5.672 125.610 119.914 0.039 0.000 2.932 222 V HA 0.856 4.976 4.120 0.000 0.000 0.307 222 V C -1.092 175.013 176.094 0.019 0.000 1.147 222 V CA -0.317 62.000 62.300 0.028 0.000 0.951 222 V CB 2.058 33.898 31.823 0.029 0.000 1.031 222 V HN 0.778 nan 8.190 nan 0.000 0.426 223 A N 6.234 129.061 122.820 0.012 0.000 2.292 223 A HA 0.831 5.151 4.320 0.000 0.000 0.319 223 A C -0.827 176.758 177.584 0.001 0.000 1.206 223 A CA -0.536 51.502 52.037 0.001 0.000 0.835 223 A CB 0.828 19.828 19.000 -0.001 0.000 1.164 223 A HN 0.848 nan 8.150 nan 0.000 0.505 224 L N 1.729 122.947 121.223 -0.009 0.000 2.472 224 L HA 0.379 4.719 4.340 0.000 0.000 0.260 224 L C 1.283 178.155 176.870 0.002 0.000 1.209 224 L CA 0.634 55.474 54.840 -0.001 0.000 0.817 224 L CB 0.612 42.658 42.059 -0.022 0.000 1.106 224 L HN 0.820 nan 8.230 nan 0.000 0.479 225 S N -0.922 114.788 115.700 0.016 0.000 2.690 225 S HA 0.423 4.893 4.470 0.000 0.000 0.291 225 S C 1.085 175.696 174.600 0.019 0.000 1.138 225 S CA -0.277 57.932 58.200 0.015 0.000 1.013 225 S CB 1.332 64.543 63.200 0.019 0.000 1.053 225 S HN 0.510 nan 8.310 nan 0.000 0.539 226 S N 1.668 117.376 115.700 0.013 0.000 2.401 226 S HA -0.268 4.203 4.470 0.000 0.000 0.236 226 S C 1.724 176.343 174.600 0.032 0.000 1.058 226 S CA 2.373 60.582 58.200 0.016 0.000 1.151 226 S CB -0.991 62.215 63.200 0.011 0.000 1.049 226 S HN 0.882 nan 8.310 nan 0.000 0.432 227 E N 1.321 121.540 120.200 0.033 0.000 2.035 227 E HA -0.204 4.147 4.350 0.000 0.000 0.204 227 E C 2.106 178.749 176.600 0.071 0.000 1.025 227 E CA 1.690 58.115 56.400 0.041 0.000 0.835 227 E CB -0.496 29.223 29.700 0.032 0.000 0.764 227 E HN 0.621 nan 8.360 nan 0.000 0.457 228 E N 0.213 120.464 120.200 0.085 0.000 2.114 228 E HA -0.236 4.114 4.350 0.000 0.000 0.199 228 E C 2.222 178.980 176.600 0.262 0.000 1.008 228 E CA 1.448 57.939 56.400 0.152 0.000 0.810 228 E CB -0.374 29.406 29.700 0.134 0.000 0.739 228 E HN 0.336 nan 8.360 nan 0.000 0.456 229 I N 0.956 121.615 120.570 0.148 0.000 2.233 229 I HA -0.205 3.966 4.170 0.000 0.000 0.243 229 I C 2.338 178.547 176.117 0.153 0.000 1.093 229 I CA 0.835 62.208 61.300 0.120 0.000 1.380 229 I CB -0.338 37.669 38.000 0.012 0.000 1.067 229 I HN 0.061 nan 8.210 nan 0.000 0.413 230 N N 1.005 119.763 118.700 0.095 0.000 2.205 230 N HA -0.219 4.521 4.740 0.000 0.000 0.186 230 N C 1.876 177.432 175.510 0.077 0.000 1.015 230 N CA 1.450 54.540 53.050 0.068 0.000 0.862 230 N CB -0.010 38.501 38.487 0.040 0.000 0.986 230 N HN 0.362 nan 8.380 nan 0.000 0.429 231 Q N -1.389 118.466 119.800 0.093 0.000 2.046 231 Q HA -0.151 4.189 4.340 0.000 0.000 0.200 231 Q C 1.555 177.563 176.000 0.013 0.000 0.975 231 Q CA 1.406 57.225 55.803 0.028 0.000 0.836 231 Q CB -0.234 28.495 28.738 -0.015 0.000 0.896 231 Q HN 0.528 nan 8.270 nan 0.000 0.428 232 Y N 0.247 120.549 120.300 0.003 0.000 2.128 232 Y HA -0.260 4.290 4.550 0.000 0.000 0.284 232 Y C 2.401 178.302 175.900 0.002 0.000 1.154 232 Y CA 1.169 59.272 58.100 0.005 0.000 1.149 232 Y CB -0.556 37.907 38.460 0.006 0.000 0.976 232 Y HN -0.088 nan 8.280 nan 0.000 0.505 233 V N -0.722 119.289 119.914 0.163 0.000 2.282 233 V HA -0.368 3.752 4.120 0.000 0.000 0.249 233 V C 2.156 178.279 176.094 0.048 0.000 1.057 233 V CA 2.368 64.716 62.300 0.080 0.000 1.032 233 V CB -1.332 30.521 31.823 0.050 0.000 0.645 233 V HN 0.451 nan 8.190 nan 0.000 0.447 234 T N -0.513 114.061 114.554 0.035 0.000 2.588 234 T HA -0.320 4.030 4.350 0.000 0.000 0.261 234 T C 1.927 176.629 174.700 0.004 0.000 1.069 234 T CA 1.940 64.047 62.100 0.012 0.000 1.172 234 T CB -0.420 68.448 68.868 0.001 0.000 0.863 234 T HN 0.546 nan 8.240 nan 0.000 0.408 235 Q N 0.210 120.001 119.800 -0.015 0.000 2.325 235 Q HA -0.151 4.189 4.340 0.000 0.000 0.211 235 Q C 2.102 178.105 176.000 0.004 0.000 0.988 235 Q CA 1.228 57.016 55.803 -0.025 0.000 0.887 235 Q CB -0.300 28.394 28.738 -0.073 0.000 0.915 235 Q HN 0.582 nan 8.270 nan 0.000 0.440 236 I N -0.246 120.340 120.570 0.027 0.000 2.400 236 I HA -0.150 4.020 4.170 0.000 0.000 0.248 236 I C 1.774 177.911 176.117 0.033 0.000 1.109 236 I CA 0.828 62.154 61.300 0.043 0.000 1.425 236 I CB -0.356 37.681 38.000 0.062 0.000 1.094 236 I HN 0.223 nan 8.210 nan 0.000 0.425 237 E N 0.771 120.985 120.200 0.023 0.000 2.338 237 E HA -0.209 4.141 4.350 0.000 0.000 0.197 237 E C 2.072 178.681 176.600 0.015 0.000 1.007 237 E CA 0.753 57.164 56.400 0.018 0.000 0.849 237 E CB 0.035 29.743 29.700 0.012 0.000 0.774 237 E HN 0.560 nan 8.360 nan 0.000 0.506 238 Q N 0.321 120.129 119.800 0.012 0.000 2.096 238 Q HA -0.126 4.214 4.340 0.000 0.000 0.197 238 Q C 1.933 177.940 176.000 0.013 0.000 0.964 238 Q CA 0.675 56.483 55.803 0.009 0.000 0.838 238 Q CB 0.156 28.895 28.738 0.002 0.000 0.906 238 Q HN 0.204 nan 8.270 nan 0.000 0.444 239 E N 1.428 121.639 120.200 0.018 0.000 2.114 239 E HA -0.223 4.127 4.350 0.000 0.000 0.199 239 E C 1.739 178.354 176.600 0.025 0.000 1.008 239 E CA 1.298 57.712 56.400 0.024 0.000 0.810 239 E CB -0.129 29.593 29.700 0.036 0.000 0.739 239 E HN 0.367 nan 8.360 nan 0.000 0.456 240 K N 0.784 121.200 120.400 0.028 0.000 1.984 240 K HA -0.133 4.187 4.320 0.000 0.000 0.209 240 K C 2.431 179.043 176.600 0.019 0.000 1.046 240 K CA 1.285 57.588 56.287 0.027 0.000 0.934 240 K CB -0.218 32.298 32.500 0.027 0.000 0.717 240 K HN 0.113 nan 8.250 nan 0.000 0.438 241 Q N 1.172 120.981 119.800 0.015 0.000 2.096 241 Q HA -0.161 4.180 4.340 0.000 0.000 0.204 241 Q C 0.361 176.367 176.000 0.010 0.000 0.982 241 Q CA 1.209 57.018 55.803 0.011 0.000 0.850 241 Q CB -0.088 28.655 28.738 0.008 0.000 0.901 241 Q HN 0.338 nan 8.270 nan 0.000 0.422 242 E N 1.363 121.569 120.200 0.010 0.000 3.057 242 E HA -0.008 4.342 4.350 0.000 0.000 0.314 242 E C -0.230 176.375 176.600 0.009 0.000 1.433 242 E CA 0.006 56.410 56.400 0.008 0.000 1.546 242 E CB -0.158 29.547 29.700 0.007 0.000 1.224 242 E HN 0.170 nan 8.360 nan 0.000 0.483 243 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