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 3gpt_1_Q 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 0.000 174.945 174.900 0.074 0.000 0.946 7 G CA 0.000 45.130 45.100 0.051 0.000 0.502 8 Y N 3.791 124.080 120.300 -0.020 0.000 2.537 8 Y HA 0.444 4.994 4.550 0.000 0.000 0.339 8 Y C 0.164 176.046 175.900 -0.030 0.000 1.066 8 Y CA -0.036 58.051 58.100 -0.022 0.000 1.357 8 Y CB 1.022 39.469 38.460 -0.021 0.000 1.175 8 Y HN 0.278 nan 8.280 nan 0.000 0.525 9 D N 4.445 124.555 120.400 -0.483 0.000 2.760 9 D HA 0.082 4.722 4.640 0.000 0.000 0.314 9 D C -0.124 175.909 176.300 -0.444 0.000 1.464 9 D CA -0.400 53.382 54.000 -0.364 0.000 0.797 9 D CB -0.139 40.552 40.800 -0.182 0.000 1.149 9 D HN 0.339 nan 8.370 nan 0.000 0.455 10 R N 0.859 120.879 120.500 -0.801 0.000 2.570 10 R HA 0.382 4.722 4.340 0.000 0.000 0.277 10 R C -0.171 175.977 176.300 -0.253 0.000 1.039 10 R CA 0.005 55.814 56.100 -0.485 0.000 1.065 10 R CB 0.813 30.809 30.300 -0.507 0.000 0.964 10 R HN 0.263 nan 8.270 nan 0.000 0.428 11 A N 6.204 128.938 122.820 -0.144 0.000 2.457 11 A HA 0.152 4.472 4.320 0.000 0.000 0.298 11 A C 1.253 178.806 177.584 -0.051 0.000 1.288 11 A CA -0.203 51.781 52.037 -0.088 0.000 0.956 11 A CB -0.020 18.942 19.000 -0.062 0.000 1.135 11 A HN 0.834 nan 8.150 nan 0.000 0.535 12 L N 1.698 122.899 121.223 -0.036 0.000 2.354 12 L HA 0.033 4.373 4.340 0.000 0.000 0.212 12 L C 1.655 178.513 176.870 -0.020 0.000 1.091 12 L CA 0.444 55.285 54.840 0.002 0.000 0.828 12 L CB -0.161 41.921 42.059 0.038 0.000 0.973 12 L HN 0.644 nan 8.230 nan 0.000 0.461 13 S N -0.454 115.212 115.700 -0.056 0.000 3.339 13 S HA 0.031 4.501 4.470 0.000 0.000 0.221 13 S C -0.005 174.499 174.600 -0.159 0.000 1.059 13 S CA -0.310 57.826 58.200 -0.106 0.000 1.365 13 S CB 0.154 63.289 63.200 -0.108 0.000 1.065 13 S HN 0.400 nan 8.310 nan 0.000 0.618 14 D N 1.278 121.773 120.400 0.157 0.000 2.907 14 D HA -0.015 4.625 4.640 0.000 0.000 0.220 14 D C -0.699 175.825 176.300 0.374 0.000 1.098 14 D CA 0.696 54.774 54.000 0.129 0.000 1.286 14 D CB -1.334 39.477 40.800 0.018 0.000 1.188 14 D HN 0.136 nan 8.370 nan 0.000 0.446 15 F N -0.312 119.590 119.950 -0.079 0.000 2.619 15 F HA 0.356 4.883 4.527 0.000 0.000 0.308 15 F C 0.237 175.958 175.800 -0.131 0.000 1.097 15 F CA -1.117 56.812 58.000 -0.118 0.000 0.953 15 F CB 1.829 40.776 39.000 -0.088 0.000 1.287 15 F HN -0.023 nan 8.300 nan 0.000 0.446 16 S N 0.750 116.440 115.700 -0.017 0.000 2.681 16 S HA 0.550 5.020 4.470 0.000 0.000 0.299 16 S C -2.402 172.175 174.600 -0.039 0.000 1.113 16 S CA -1.640 56.523 58.200 -0.062 0.000 1.013 16 S CB 1.865 64.906 63.200 -0.265 0.000 1.076 16 S HN 0.364 nan 8.310 nan 0.000 0.534 17 P HA -0.152 nan 4.420 nan 0.000 0.226 17 P C 0.717 177.967 177.300 -0.083 0.000 1.139 17 P CA 0.945 64.027 63.100 -0.030 0.000 0.777 17 P CB -0.323 31.378 31.700 0.002 0.000 0.757 18 E N 0.075 120.222 120.200 -0.087 0.000 2.518 18 E HA -0.299 4.051 4.350 0.000 0.000 0.245 18 E C 1.205 177.702 176.600 -0.173 0.000 1.261 18 E CA 0.617 56.959 56.400 -0.096 0.000 0.993 18 E CB -1.404 28.250 29.700 -0.077 0.000 0.923 18 E HN 0.369 nan 8.360 nan 0.000 0.621 19 G N 0.313 109.018 108.800 -0.160 0.000 2.309 19 G HA2 -0.327 3.633 3.960 0.000 0.000 0.286 19 G HA3 -0.327 3.633 3.960 0.000 0.000 0.286 19 G C -0.204 174.831 174.900 0.225 0.000 1.002 19 G CA 1.093 46.214 45.100 0.036 0.000 0.786 19 G HN 0.676 nan 8.290 nan 0.000 0.511 20 H N -1.291 117.712 119.070 -0.112 0.000 2.573 20 H HA 0.548 5.104 4.556 0.000 0.000 0.351 20 H C -0.166 174.853 175.328 -0.514 0.000 1.163 20 H CA -1.435 54.425 56.048 -0.312 0.000 1.205 20 H CB 1.514 30.975 29.762 -0.502 0.000 1.605 20 H HN 0.022 nan 8.280 nan 0.000 0.525 21 I N 3.421 123.784 120.570 -0.346 0.000 2.347 21 I HA -0.017 4.153 4.170 0.000 0.000 0.283 21 I C 0.215 176.123 176.117 -0.349 0.000 1.058 21 I CA -0.318 60.732 61.300 -0.417 0.000 1.202 21 I CB -0.651 37.110 38.000 -0.398 0.000 1.386 21 I HN 0.634 nan 8.210 nan 0.000 0.475 22 F N 2.611 122.395 119.950 -0.276 0.000 2.161 22 F HA -0.189 4.338 4.527 0.000 0.000 0.300 22 F C 2.331 177.670 175.800 -0.769 0.000 1.089 22 F CA 1.375 59.009 58.000 -0.610 0.000 1.282 22 F CB -0.412 38.214 39.000 -0.624 0.000 1.010 22 F HN 0.454 nan 8.300 nan 0.000 0.485 23 Q N -0.051 119.617 119.800 -0.218 0.000 2.170 23 Q HA -0.104 4.236 4.340 0.000 0.000 0.203 23 Q C 2.573 178.540 176.000 -0.056 0.000 0.976 23 Q CA 1.102 56.844 55.803 -0.102 0.000 0.858 23 Q CB -0.720 28.003 28.738 -0.025 0.000 0.907 23 Q HN 0.324 nan 8.270 nan 0.000 0.433 24 V N 0.363 120.222 119.914 -0.092 0.000 2.488 24 V HA -0.181 3.939 4.120 0.000 0.000 0.246 24 V C 2.129 178.213 176.094 -0.015 0.000 1.046 24 V CA 1.504 63.779 62.300 -0.042 0.000 1.053 24 V CB -0.349 31.430 31.823 -0.073 0.000 0.679 24 V HN 0.258 nan 8.190 nan 0.000 0.458 25 E N -0.360 119.802 120.200 -0.063 0.000 2.058 25 E HA -0.208 4.142 4.350 0.000 0.000 0.194 25 E C 2.119 178.835 176.600 0.192 0.000 0.997 25 E CA 1.614 58.026 56.400 0.020 0.000 0.801 25 E CB -0.180 29.531 29.700 0.019 0.000 0.746 25 E HN 0.667 nan 8.360 nan 0.000 0.450 26 Y N -0.374 119.979 120.300 0.087 0.000 2.439 26 Y HA 0.071 4.621 4.550 0.000 0.000 0.292 26 Y C 2.049 177.973 175.900 0.040 0.000 1.130 26 Y CA 0.527 58.660 58.100 0.056 0.000 1.254 26 Y CB -1.053 37.437 38.460 0.051 0.000 1.000 26 Y HN 0.093 nan 8.280 nan 0.000 0.554 27 A N -0.052 122.878 122.820 0.183 0.000 1.930 27 A HA -0.105 4.215 4.320 0.000 0.000 0.217 27 A C 2.356 180.001 177.584 0.102 0.000 1.175 27 A CA 1.063 53.171 52.037 0.119 0.000 0.627 27 A CB -0.951 18.102 19.000 0.088 0.000 0.815 27 A HN 0.439 nan 8.150 nan 0.000 0.443 28 L N -0.580 120.702 121.223 0.100 0.000 2.093 28 L HA -0.145 4.195 4.340 0.000 0.000 0.208 28 L C 2.512 179.427 176.870 0.074 0.000 1.085 28 L CA 1.040 55.925 54.840 0.076 0.000 0.755 28 L CB -0.378 41.720 42.059 0.064 0.000 0.904 28 L HN 0.334 nan 8.230 nan 0.000 0.435 29 E N 0.067 120.326 120.200 0.098 0.000 2.160 29 E HA -0.209 4.141 4.350 0.000 0.000 0.195 29 E C 2.188 178.815 176.600 0.045 0.000 0.991 29 E CA 1.288 57.727 56.400 0.065 0.000 0.810 29 E CB -0.179 29.557 29.700 0.059 0.000 0.742 29 E HN 0.480 nan 8.360 nan 0.000 0.466 30 A N 0.683 123.539 122.820 0.060 0.000 1.969 30 A HA -0.090 4.230 4.320 0.000 0.000 0.218 30 A C 2.559 180.175 177.584 0.053 0.000 1.169 30 A CA 1.070 53.138 52.037 0.051 0.000 0.635 30 A CB -0.370 18.667 19.000 0.062 0.000 0.810 30 A HN 0.139 nan 8.150 nan 0.000 0.445 31 V N 0.302 120.250 119.914 0.056 0.000 2.379 31 V HA -0.231 3.889 4.120 0.000 0.000 0.245 31 V C 2.303 178.410 176.094 0.022 0.000 1.044 31 V CA 2.154 64.484 62.300 0.050 0.000 1.036 31 V CB -0.635 31.215 31.823 0.045 0.000 0.664 31 V HN 0.539 nan 8.190 nan 0.000 0.453 32 K N 0.115 120.526 120.400 0.017 0.000 2.209 32 K HA -0.189 4.131 4.320 0.000 0.000 0.204 32 K C 2.294 178.892 176.600 -0.003 0.000 1.048 32 K CA 1.280 57.568 56.287 0.002 0.000 0.940 32 K CB -0.208 32.297 32.500 0.007 0.000 0.729 32 K HN 0.363 nan 8.250 nan 0.000 0.451 33 R N 1.374 121.877 120.500 0.005 0.000 2.200 33 R HA -0.015 4.325 4.340 0.000 0.000 0.208 33 R C 0.811 177.109 176.300 -0.003 0.000 1.033 33 R CA 0.460 56.560 56.100 0.000 0.000 1.000 33 R CB -0.027 30.276 30.300 0.005 0.000 0.906 33 R HN 0.099 nan 8.270 nan 0.000 0.462 34 G N 0.624 109.426 108.800 0.004 0.000 2.606 34 G HA2 0.088 4.048 3.960 0.000 0.000 0.252 34 G HA3 0.088 4.048 3.960 0.000 0.000 0.252 34 G C -0.346 174.524 174.900 -0.050 0.000 1.206 34 G CA -0.052 45.043 45.100 -0.008 0.000 0.861 34 G HN 0.384 nan 8.290 nan 0.000 0.561 35 T N -2.214 112.292 114.554 -0.080 0.000 2.937 35 T HA 0.114 4.464 4.350 0.000 0.000 0.316 35 T C 0.742 175.366 174.700 -0.127 0.000 1.079 35 T CA -0.545 61.494 62.100 -0.103 0.000 1.131 35 T CB 0.538 69.332 68.868 -0.124 0.000 1.000 35 T HN 0.678 nan 8.240 nan 0.000 0.549 36 C N 2.972 122.207 119.300 -0.110 0.000 2.662 36 C HA 0.637 5.097 4.460 0.000 0.000 0.420 36 C C 0.627 175.534 174.990 -0.139 0.000 1.314 36 C CA 0.220 59.170 59.018 -0.113 0.000 1.963 36 C CB -1.637 26.046 27.740 -0.094 0.000 2.686 36 C HN 1.198 nan 8.230 nan 0.000 0.609 37 A N 4.831 127.566 122.820 -0.141 0.000 2.449 37 A HA 0.785 5.105 4.320 0.000 0.000 0.302 37 A C -0.892 176.614 177.584 -0.129 0.000 1.048 37 A CA -0.413 51.536 52.037 -0.148 0.000 0.708 37 A CB 1.593 20.488 19.000 -0.176 0.000 1.274 37 A HN 1.692 nan 8.150 nan 0.000 0.410 38 V N 0.683 120.530 119.914 -0.113 0.000 3.049 38 V HA 0.958 5.078 4.120 0.000 0.000 0.309 38 V C -0.233 175.810 176.094 -0.084 0.000 1.148 38 V CA 0.388 62.628 62.300 -0.101 0.000 0.990 38 V CB 2.371 34.150 31.823 -0.073 0.000 1.039 38 V HN 1.834 nan 8.190 nan 0.000 0.430 39 G N 3.118 111.868 108.800 -0.083 0.000 2.740 39 G HA2 0.672 4.632 3.960 0.000 0.000 0.296 39 G HA3 0.672 4.632 3.960 0.000 0.000 0.296 39 G C -1.353 173.520 174.900 -0.044 0.000 1.439 39 G CA 0.033 45.097 45.100 -0.059 0.000 1.066 39 G HN 1.644 nan 8.290 nan 0.000 0.527 40 V N -0.359 119.555 119.914 -0.001 0.000 2.638 40 V HA 0.837 4.957 4.120 0.000 0.000 0.306 40 V C -0.500 175.645 176.094 0.084 0.000 1.052 40 V CA -1.344 60.983 62.300 0.044 0.000 0.885 40 V CB 1.776 33.686 31.823 0.144 0.000 0.999 40 V HN 0.928 nan 8.190 nan 0.000 0.424 41 K N 3.599 124.064 120.400 0.109 0.000 2.185 41 K HA 0.797 5.117 4.320 0.000 0.000 0.269 41 K C 0.323 177.046 176.600 0.204 0.000 0.987 41 K CA -0.114 56.241 56.287 0.113 0.000 0.865 41 K CB 1.947 34.471 32.500 0.040 0.000 1.090 41 K HN 0.962 nan 8.250 nan 0.000 0.450 42 G N 1.566 110.457 108.800 0.152 0.000 2.582 42 G HA2 0.034 3.994 3.960 0.000 0.000 0.232 42 G HA3 0.034 3.994 3.960 0.000 0.000 0.232 42 G C 0.214 175.187 174.900 0.123 0.000 1.458 42 G CA -0.524 44.654 45.100 0.130 0.000 1.062 42 G HN 0.733 nan 8.290 nan 0.000 0.566 43 K N -0.161 120.299 120.400 0.099 0.000 2.323 43 K HA 0.020 4.340 4.320 0.000 0.000 0.197 43 K C 0.554 177.235 176.600 0.135 0.000 1.043 43 K CA 0.915 57.259 56.287 0.095 0.000 0.997 43 K CB 0.032 32.566 32.500 0.057 0.000 0.807 43 K HN 0.581 nan 8.250 nan 0.000 0.497 44 N N 0.178 118.972 118.700 0.157 0.000 2.475 44 N HA 0.063 4.803 4.740 0.000 0.000 0.272 44 N C -0.577 175.097 175.510 0.274 0.000 1.482 44 N CA -0.245 52.914 53.050 0.182 0.000 0.863 44 N CB -0.454 38.077 38.487 0.073 0.000 1.400 44 N HN 0.239 nan 8.380 nan 0.000 0.489 45 C N -2.206 117.326 119.300 0.386 0.000 3.165 45 C HA 0.777 5.237 4.460 0.000 0.000 0.345 45 C C -1.651 173.483 174.990 0.240 0.000 1.367 45 C CA -0.691 58.585 59.018 0.429 0.000 1.205 45 C CB 1.192 29.067 27.740 0.225 0.000 1.447 45 C HN -0.043 nan 8.230 nan 0.000 0.451 46 V N 1.044 121.058 119.914 0.168 0.000 2.760 46 V HA 0.768 4.888 4.120 0.000 0.000 0.309 46 V C -0.413 175.714 176.094 0.054 0.000 1.077 46 V CA -0.413 61.917 62.300 0.049 0.000 0.910 46 V CB 1.521 33.305 31.823 -0.065 0.000 1.008 46 V HN 0.961 nan 8.190 nan 0.000 0.424 47 V N 5.224 125.157 119.914 0.033 0.000 2.581 47 V HA 0.582 4.702 4.120 0.000 0.000 0.303 47 V C -0.465 175.621 176.094 -0.013 0.000 1.041 47 V CA -0.610 61.696 62.300 0.009 0.000 0.907 47 V CB 2.010 33.831 31.823 -0.003 0.000 0.994 47 V HN 0.665 nan 8.190 nan 0.000 0.442 48 L N 3.726 124.933 121.223 -0.026 0.000 2.372 48 L HA 0.755 5.095 4.340 0.000 0.000 0.274 48 L C 0.341 177.177 176.870 -0.058 0.000 0.988 48 L CA -0.285 54.529 54.840 -0.042 0.000 0.833 48 L CB 1.825 43.862 42.059 -0.036 0.000 1.236 48 L HN 0.806 nan 8.230 nan 0.000 0.410 49 G N 1.992 110.749 108.800 -0.070 0.000 2.452 49 G HA2 0.659 4.619 3.960 0.000 0.000 0.324 49 G HA3 0.659 4.619 3.960 0.000 0.000 0.324 49 G C -0.989 173.852 174.900 -0.097 0.000 1.214 49 G CA -0.272 44.779 45.100 -0.082 0.000 0.947 49 G HN 0.615 nan 8.290 nan 0.000 0.478 50 C N 0.436 119.675 119.300 -0.103 0.000 2.994 50 C HA 0.753 5.213 4.460 0.000 0.000 0.304 50 C C -0.000 174.925 174.990 -0.108 0.000 1.273 50 C CA -0.958 57.985 59.018 -0.125 0.000 1.537 50 C CB 1.747 29.394 27.740 -0.154 0.000 2.001 50 C HN 0.961 nan 8.230 nan 0.000 0.471 51 E N 0.696 120.829 120.200 -0.113 0.000 2.227 51 E HA 0.684 5.034 4.350 0.000 0.000 0.268 51 E C -1.033 175.515 176.600 -0.086 0.000 0.990 51 E CA -0.692 55.653 56.400 -0.091 0.000 0.856 51 E CB 1.063 30.712 29.700 -0.085 0.000 1.159 51 E HN 0.545 nan 8.360 nan 0.000 0.401 52 R N 1.831 122.292 120.500 -0.065 0.000 2.343 52 R HA 0.313 4.653 4.340 0.000 0.000 0.320 52 R C 0.079 176.352 176.300 -0.044 0.000 0.956 52 R CA -0.824 55.244 56.100 -0.054 0.000 0.836 52 R CB 1.677 31.951 30.300 -0.042 0.000 1.151 52 R HN 0.503 nan 8.270 nan 0.000 0.450 53 R N 0.730 121.206 120.500 -0.041 0.000 2.971 53 R HA -0.010 4.330 4.340 0.000 0.000 0.278 53 R C -0.151 176.134 176.300 -0.024 0.000 1.022 53 R CA 0.734 56.815 56.100 -0.032 0.000 1.187 53 R CB 0.438 30.722 30.300 -0.025 0.000 1.126 53 R HN 0.557 nan 8.270 nan 0.000 0.510 54 S N -0.905 114.783 115.700 -0.020 0.000 3.067 54 S HA 0.048 4.518 4.470 0.000 0.000 0.253 54 S C 0.658 175.250 174.600 -0.013 0.000 0.942 54 S CA -0.336 57.854 58.200 -0.016 0.000 1.197 54 S CB 0.886 64.076 63.200 -0.017 0.000 1.143 54 S HN 0.719 nan 8.310 nan 0.000 0.638 55 T N 2.401 116.947 114.554 -0.012 0.000 2.803 55 T HA 0.014 4.364 4.350 0.000 0.000 0.269 55 T C 0.257 174.952 174.700 -0.008 0.000 1.052 55 T CA 1.156 63.250 62.100 -0.010 0.000 1.136 55 T CB -0.034 68.829 68.868 -0.009 0.000 0.864 55 T HN 0.155 nan 8.240 nan 0.000 0.467 56 L N 0.634 121.853 121.223 -0.007 0.000 2.455 56 L HA 0.579 4.919 4.340 0.000 0.000 0.264 56 L C -0.563 176.304 176.870 -0.006 0.000 0.968 56 L CA -0.910 53.927 54.840 -0.006 0.000 0.827 56 L CB 2.081 44.137 42.059 -0.004 0.000 1.317 56 L HN -0.136 nan 8.230 nan 0.000 0.407 57 K N 3.737 124.134 120.400 -0.005 0.000 2.541 57 K HA 0.624 4.944 4.320 0.000 0.000 0.250 57 K C -0.859 175.738 176.600 -0.004 0.000 0.950 57 K CA -0.407 55.876 56.287 -0.005 0.000 0.805 57 K CB 1.901 34.397 32.500 -0.007 0.000 1.166 57 K HN 0.479 nan 8.250 nan 0.000 0.430 58 L N 2.746 123.967 121.223 -0.003 0.000 1.737 58 L HA 0.007 4.347 4.340 0.000 0.000 0.509 58 L C -0.785 176.084 176.870 -0.001 0.000 0.791 58 L CA 0.416 55.255 54.840 -0.002 0.000 1.766 58 L CB -0.557 41.501 42.059 -0.001 0.000 1.389 58 L HN 0.675 nan 8.230 nan 0.000 0.348 59 Q N 0.105 119.905 119.800 -0.001 0.000 2.417 59 Q HA 0.270 4.610 4.340 0.000 0.000 0.241 59 Q C -0.222 175.779 176.000 0.001 0.000 1.008 59 Q CA 0.033 55.837 55.803 0.001 0.000 0.901 59 Q CB 0.815 29.553 28.738 0.000 0.000 1.259 59 Q HN 0.135 nan 8.270 nan 0.000 0.489 60 D N 1.145 121.547 120.400 0.003 0.000 2.485 60 D HA 0.030 4.670 4.640 0.000 0.000 0.221 60 D C -0.042 176.261 176.300 0.004 0.000 1.112 60 D CA -0.370 53.633 54.000 0.004 0.000 0.911 60 D CB 0.468 41.271 40.800 0.004 0.000 1.019 60 D HN 0.540 nan 8.370 nan 0.000 0.516 61 T N 1.843 116.399 114.554 0.003 0.000 4.030 61 T HA -0.111 4.239 4.350 0.000 0.000 0.262 61 T C 2.107 176.810 174.700 0.005 0.000 1.117 61 T CA 0.136 62.238 62.100 0.003 0.000 0.990 61 T CB -1.547 67.321 68.868 0.001 0.000 1.100 61 T HN 0.621 nan 8.240 nan 0.000 0.614 62 I N -1.816 118.759 120.570 0.009 0.000 2.482 62 I HA -0.266 3.904 4.170 0.000 0.000 0.266 62 I C 0.714 176.839 176.117 0.013 0.000 1.044 62 I CA 1.090 62.397 61.300 0.011 0.000 1.421 62 I CB -2.234 35.772 38.000 0.010 0.000 1.087 62 I HN 0.198 nan 8.210 nan 0.000 0.465 63 T N 5.085 119.647 114.554 0.012 0.000 2.853 63 T HA 0.201 4.551 4.350 0.000 0.000 0.298 63 T C -1.803 172.910 174.700 0.021 0.000 0.978 63 T CA -0.625 61.484 62.100 0.016 0.000 1.152 63 T CB 0.179 69.054 68.868 0.013 0.000 0.914 63 T HN 0.343 nan 8.240 nan 0.000 0.539 64 P HA 0.024 nan 4.420 nan 0.000 0.260 64 P C 0.065 177.393 177.300 0.045 0.000 1.172 64 P CA -0.118 63.008 63.100 0.042 0.000 0.760 64 P CB 0.317 32.050 31.700 0.055 0.000 0.773 65 S N 2.279 118.003 115.700 0.040 0.000 2.614 65 S HA 0.222 4.692 4.470 0.000 0.000 0.265 65 S C 1.106 175.734 174.600 0.046 0.000 1.303 65 S CA -0.442 57.774 58.200 0.027 0.000 1.000 65 S CB 1.377 64.587 63.200 0.017 0.000 0.935 65 S HN 0.248 nan 8.310 nan 0.000 0.551 66 K N 0.212 120.608 120.400 -0.007 0.000 2.305 66 K HA 0.281 4.601 4.320 0.000 0.000 0.199 66 K C -0.166 176.432 176.600 -0.004 0.000 1.047 66 K CA 0.337 56.589 56.287 -0.059 0.000 0.976 66 K CB -0.119 32.254 32.500 -0.211 0.000 0.765 66 K HN 0.545 nan 8.250 nan 0.000 0.474 67 V N 1.119 121.037 119.914 0.007 0.000 2.394 67 V HA 0.321 4.441 4.120 0.000 0.000 0.282 67 V C -0.501 175.621 176.094 0.047 0.000 1.031 67 V CA -0.651 61.662 62.300 0.022 0.000 0.881 67 V CB 1.609 33.431 31.823 -0.003 0.000 0.982 67 V HN 0.007 nan 8.190 nan 0.000 0.451 68 S N 4.208 119.943 115.700 0.059 0.000 2.500 68 S HA 0.506 4.976 4.470 0.000 0.000 0.301 68 S C -0.482 174.133 174.600 0.025 0.000 1.092 68 S CA -0.940 57.288 58.200 0.046 0.000 1.030 68 S CB 1.549 64.782 63.200 0.055 0.000 1.031 68 S HN 0.644 nan 8.310 nan 0.000 0.483 69 K N 2.301 122.713 120.400 0.020 0.000 2.297 69 K HA 0.294 4.614 4.320 0.000 0.000 0.286 69 K C 0.369 176.971 176.600 0.004 0.000 1.053 69 K CA -0.433 55.861 56.287 0.011 0.000 0.940 69 K CB 0.484 32.997 32.500 0.021 0.000 1.019 69 K HN 0.412 nan 8.250 nan 0.000 0.475 70 I N 0.951 121.512 120.570 -0.016 0.000 2.731 70 I HA 0.033 4.203 4.170 0.000 0.000 0.260 70 I C 0.709 176.824 176.117 -0.004 0.000 1.138 70 I CA 1.044 62.333 61.300 -0.019 0.000 1.461 70 I CB -0.453 37.521 38.000 -0.043 0.000 1.128 70 I HN 0.665 nan 8.210 nan 0.000 0.438 71 D N -1.155 119.242 120.400 -0.005 0.000 2.752 71 D HA 0.162 4.802 4.640 0.000 0.000 0.313 71 D C 0.812 177.179 176.300 0.111 0.000 1.225 71 D CA 0.246 54.292 54.000 0.077 0.000 0.976 71 D CB 1.488 42.392 40.800 0.173 0.000 1.443 71 D HN -0.087 nan 8.370 nan 0.000 0.515 72 S N -0.481 115.336 115.700 0.197 0.000 2.507 72 S HA -0.143 4.327 4.470 0.000 0.000 0.235 72 S C 1.200 175.934 174.600 0.222 0.000 0.988 72 S CA 1.145 59.443 58.200 0.163 0.000 0.944 72 S CB -0.495 62.775 63.200 0.117 0.000 0.762 72 S HN 0.602 nan 8.310 nan 0.000 0.526 73 H N -0.565 118.536 119.070 0.052 0.000 2.923 73 H HA 0.557 5.113 4.556 0.000 0.000 0.268 73 H C -0.368 175.017 175.328 0.095 0.000 1.148 73 H CA -0.446 55.656 56.048 0.089 0.000 1.146 73 H CB -0.381 29.437 29.762 0.093 0.000 1.607 73 H HN 0.296 nan 8.280 nan 0.000 0.566 74 V N 1.861 121.584 119.914 -0.318 0.000 2.760 74 V HA 0.493 4.613 4.120 0.000 0.000 0.309 74 V C -0.013 176.015 176.094 -0.110 0.000 1.077 74 V CA -0.907 61.231 62.300 -0.271 0.000 0.910 74 V CB 2.096 33.666 31.823 -0.423 0.000 1.008 74 V HN 0.249 nan 8.190 nan 0.000 0.424 75 V N 2.310 122.189 119.914 -0.060 0.000 3.074 75 V HA 0.867 4.987 4.120 0.000 0.000 0.314 75 V C -0.931 175.155 176.094 -0.014 0.000 1.117 75 V CA -0.989 61.298 62.300 -0.022 0.000 1.014 75 V CB 2.190 34.013 31.823 0.000 0.000 1.057 75 V HN 0.851 nan 8.190 nan 0.000 0.438 76 L N 2.561 123.789 121.223 0.008 0.000 2.436 76 L HA 0.866 5.206 4.340 0.000 0.000 0.268 76 L C -0.205 176.709 176.870 0.072 0.000 0.974 76 L CA -0.004 54.852 54.840 0.027 0.000 0.826 76 L CB 2.165 44.234 42.059 0.016 0.000 1.291 76 L HN 1.164 nan 8.230 nan 0.000 0.406 77 S N 2.898 118.640 115.700 0.070 0.000 2.677 77 S HA 0.894 5.364 4.470 0.000 0.000 0.304 77 S C -0.743 173.941 174.600 0.139 0.000 1.108 77 S CA -0.595 57.644 58.200 0.064 0.000 0.944 77 S CB 2.084 65.256 63.200 -0.048 0.000 1.127 77 S HN 0.712 nan 8.310 nan 0.000 0.511 78 F N -1.938 117.982 119.950 -0.050 0.000 2.741 78 F HA 0.854 5.381 4.527 0.000 0.000 0.313 78 F C -1.311 174.462 175.800 -0.045 0.000 1.153 78 F CA -0.854 57.115 58.000 -0.052 0.000 0.931 78 F CB 1.155 40.126 39.000 -0.049 0.000 1.335 78 F HN 0.567 nan 8.300 nan 0.000 0.460 79 S N 0.487 116.229 115.700 0.069 0.000 2.571 79 S HA 0.896 5.366 4.470 0.000 0.000 0.284 79 S C -0.162 174.575 174.600 0.229 0.000 1.128 79 S CA -0.122 58.074 58.200 -0.006 0.000 0.970 79 S CB 1.221 64.392 63.200 -0.049 0.000 1.039 79 S HN 1.710 nan 8.310 nan 0.000 0.485 80 G N 1.646 110.587 108.800 0.234 0.000 2.260 80 G HA2 0.043 4.003 3.960 0.000 0.000 0.250 80 G HA3 0.043 4.003 3.960 0.000 0.000 0.250 80 G C -1.687 173.356 174.900 0.239 0.000 1.340 80 G CA -1.162 44.064 45.100 0.210 0.000 1.056 80 G HN 0.676 nan 8.290 nan 0.000 0.471 81 L N 1.727 123.037 121.223 0.144 0.000 2.477 81 L HA 0.179 4.519 4.340 0.000 0.000 0.272 81 L C 1.700 178.606 176.870 0.060 0.000 1.157 81 L CA -0.060 54.835 54.840 0.093 0.000 0.889 81 L CB 0.342 42.426 42.059 0.041 0.000 1.158 81 L HN 0.671 nan 8.230 nan 0.000 0.473 82 N N 2.545 121.311 118.700 0.109 0.000 2.106 82 N HA -0.168 4.572 4.740 0.000 0.000 0.188 82 N C 1.884 177.344 175.510 -0.083 0.000 1.029 82 N CA 1.093 54.179 53.050 0.060 0.000 0.848 82 N CB 0.024 38.606 38.487 0.159 0.000 1.007 82 N HN 0.832 nan 8.380 nan 0.000 0.423 83 A N 1.608 124.411 122.820 -0.028 0.000 1.917 83 A HA -0.220 4.100 4.320 0.000 0.000 0.219 83 A C 1.665 179.214 177.584 -0.058 0.000 1.182 83 A CA 1.847 53.863 52.037 -0.036 0.000 0.633 83 A CB -0.470 18.520 19.000 -0.017 0.000 0.819 83 A HN 0.159 nan 8.150 nan 0.000 0.448 84 D N -0.113 120.256 120.400 -0.053 0.000 2.117 84 D HA -0.129 4.511 4.640 0.000 0.000 0.197 84 D C 2.518 178.789 176.300 -0.049 0.000 0.987 84 D CA 1.811 55.819 54.000 0.013 0.000 0.829 84 D CB -0.373 40.473 40.800 0.078 0.000 0.961 84 D HN 0.593 nan 8.370 nan 0.000 0.460 85 S N 0.575 116.084 115.700 -0.318 0.000 2.383 85 S HA -0.195 4.275 4.470 0.000 0.000 0.229 85 S C 1.935 176.330 174.600 -0.341 0.000 1.030 85 S CA 0.718 58.580 58.200 -0.563 0.000 1.002 85 S CB -0.332 61.977 63.200 -1.484 0.000 0.829 85 S HN 0.183 nan 8.310 nan 0.000 0.467 86 R N 0.572 120.934 120.500 -0.230 0.000 2.103 86 R HA -0.052 4.288 4.340 0.000 0.000 0.242 86 R C 2.262 178.519 176.300 -0.073 0.000 1.142 86 R CA 1.676 57.705 56.100 -0.119 0.000 0.960 86 R CB -0.712 29.550 30.300 -0.065 0.000 0.858 86 R HN 0.418 nan 8.270 nan 0.000 0.439 87 I N 1.179 121.729 120.570 -0.033 0.000 2.163 87 I HA -0.266 3.904 4.170 0.000 0.000 0.243 87 I C 2.422 178.508 176.117 -0.052 0.000 1.085 87 I CA 1.503 62.817 61.300 0.023 0.000 1.347 87 I CB -1.041 37.052 38.000 0.156 0.000 1.044 87 I HN 0.192 nan 8.210 nan 0.000 0.408 88 L N -0.034 121.076 121.223 -0.188 0.000 2.093 88 L HA -0.172 4.168 4.340 0.000 0.000 0.208 88 L C 2.596 179.375 176.870 -0.152 0.000 1.085 88 L CA 0.989 55.647 54.840 -0.304 0.000 0.755 88 L CB -0.401 41.353 42.059 -0.508 0.000 0.904 88 L HN 0.149 nan 8.230 nan 0.000 0.435 89 I N -0.083 120.409 120.570 -0.130 0.000 2.179 89 I HA -0.274 3.896 4.170 0.000 0.000 0.242 89 I C 2.608 178.709 176.117 -0.026 0.000 1.088 89 I CA 1.416 62.673 61.300 -0.071 0.000 1.357 89 I CB -0.466 37.494 38.000 -0.067 0.000 1.051 89 I HN 0.313 nan 8.210 nan 0.000 0.409 90 E N 1.865 122.054 120.200 -0.018 0.000 2.051 90 E HA -0.219 4.131 4.350 0.000 0.000 0.192 90 E C 2.100 178.722 176.600 0.035 0.000 0.991 90 E CA 1.675 58.081 56.400 0.010 0.000 0.799 90 E CB -0.077 29.632 29.700 0.015 0.000 0.748 90 E HN 0.298 nan 8.360 nan 0.000 0.449 91 K N -0.186 120.249 120.400 0.058 0.000 2.097 91 K HA -0.076 4.244 4.320 0.000 0.000 0.206 91 K C 2.174 178.889 176.600 0.192 0.000 1.049 91 K CA 1.093 57.468 56.287 0.147 0.000 0.933 91 K CB -0.218 32.390 32.500 0.179 0.000 0.717 91 K HN 0.211 nan 8.250 nan 0.000 0.442 92 A N 1.614 124.525 122.820 0.152 0.000 1.902 92 A HA -0.163 4.157 4.320 0.000 0.000 0.217 92 A C 2.083 179.668 177.584 0.002 0.000 1.181 92 A CA 1.267 53.371 52.037 0.112 0.000 0.623 92 A CB -0.350 18.687 19.000 0.062 0.000 0.818 92 A HN 0.197 nan 8.150 nan 0.000 0.443 93 R N -0.787 119.717 120.500 0.007 0.000 2.075 93 R HA -0.063 4.277 4.340 0.000 0.000 0.232 93 R C 2.045 178.337 176.300 -0.012 0.000 1.126 93 R CA 1.393 57.492 56.100 -0.002 0.000 0.963 93 R CB -0.512 29.791 30.300 0.006 0.000 0.858 93 R HN 0.377 nan 8.270 nan 0.000 0.435 94 V N 1.052 120.961 119.914 -0.009 0.000 2.295 94 V HA -0.243 3.877 4.120 0.000 0.000 0.246 94 V C 2.249 178.306 176.094 -0.061 0.000 1.049 94 V CA 2.099 64.389 62.300 -0.015 0.000 1.024 94 V CB -0.431 31.398 31.823 0.010 0.000 0.648 94 V HN 0.304 nan 8.190 nan 0.000 0.447 95 E N 0.833 120.942 120.200 -0.152 0.000 2.153 95 E HA -0.182 4.168 4.350 0.000 0.000 0.194 95 E C 2.052 178.574 176.600 -0.131 0.000 0.988 95 E CA 1.632 57.859 56.400 -0.287 0.000 0.811 95 E CB -0.455 28.720 29.700 -0.875 0.000 0.746 95 E HN 0.521 nan 8.360 nan 0.000 0.466 96 A N 0.353 123.123 122.820 -0.084 0.000 1.902 96 A HA -0.198 4.122 4.320 0.000 0.000 0.217 96 A C 2.122 179.713 177.584 0.011 0.000 1.181 96 A CA 1.594 53.616 52.037 -0.025 0.000 0.623 96 A CB -0.485 18.513 19.000 -0.004 0.000 0.818 96 A HN 0.243 nan 8.150 nan 0.000 0.443 97 Q N -0.465 119.336 119.800 0.001 0.000 2.123 97 Q HA -0.089 4.251 4.340 0.000 0.000 0.199 97 Q C 2.421 178.423 176.000 0.003 0.000 0.966 97 Q CA 1.503 57.310 55.803 0.008 0.000 0.845 97 Q CB -0.777 27.962 28.738 0.003 0.000 0.907 97 Q HN 0.645 nan 8.270 nan 0.000 0.439 98 S N 0.199 115.895 115.700 -0.008 0.000 2.356 98 S HA -0.199 4.271 4.470 0.000 0.000 0.223 98 S C 1.916 176.503 174.600 -0.021 0.000 1.032 98 S CA 1.167 59.356 58.200 -0.017 0.000 1.005 98 S CB -0.271 62.912 63.200 -0.028 0.000 0.867 98 S HN 0.479 nan 8.310 nan 0.000 0.449 99 H N 1.175 120.179 119.070 -0.111 0.000 2.387 99 H HA 0.020 4.576 4.556 0.000 0.000 0.299 99 H C 2.267 177.517 175.328 -0.131 0.000 1.099 99 H CA 1.781 57.732 56.048 -0.163 0.000 1.315 99 H CB -0.107 29.497 29.762 -0.264 0.000 1.380 99 H HN 0.410 nan 8.280 nan 0.000 0.513 100 R N -0.402 120.141 120.500 0.073 0.000 2.092 100 R HA -0.090 4.250 4.340 0.000 0.000 0.231 100 R C 2.484 178.764 176.300 -0.032 0.000 1.119 100 R CA 0.984 57.103 56.100 0.031 0.000 0.970 100 R CB -0.144 30.173 30.300 0.027 0.000 0.864 100 R HN 0.180 nan 8.270 nan 0.000 0.440 101 L N 0.603 121.804 121.223 -0.038 0.000 2.109 101 L HA -0.112 4.228 4.340 0.000 0.000 0.207 101 L C 2.188 179.017 176.870 -0.069 0.000 1.086 101 L CA 2.121 56.935 54.840 -0.044 0.000 0.760 101 L CB -0.476 41.565 42.059 -0.031 0.000 0.910 101 L HN 0.278 nan 8.230 nan 0.000 0.437 102 T N -4.506 109.983 114.554 -0.108 0.000 3.010 102 T HA 0.041 4.391 4.350 0.000 0.000 0.252 102 T C 1.630 176.229 174.700 -0.168 0.000 1.047 102 T CA 0.375 62.399 62.100 -0.126 0.000 1.140 102 T CB -0.210 68.580 68.868 -0.129 0.000 0.885 102 T HN 0.122 nan 8.240 nan 0.000 0.464 103 L N 0.786 121.849 121.223 -0.267 0.000 2.529 103 L HA 0.361 4.701 4.340 0.000 0.000 0.223 103 L C 0.809 177.590 176.870 -0.148 0.000 1.113 103 L CA 0.880 55.556 54.840 -0.272 0.000 0.861 103 L CB -1.304 40.430 42.059 -0.542 0.000 1.012 103 L HN 0.482 nan 8.230 nan 0.000 0.461 104 E N 0.901 121.037 120.200 -0.108 0.000 2.389 104 E HA -0.224 4.126 4.350 0.000 0.000 0.243 104 E C -0.399 176.180 176.600 -0.036 0.000 1.154 104 E CA 0.532 56.897 56.400 -0.057 0.000 0.723 104 E CB -0.787 28.883 29.700 -0.050 0.000 1.261 104 E HN 0.325 nan 8.360 nan 0.000 0.390 105 D N -0.884 119.509 120.400 -0.011 0.000 2.836 105 D HA 0.208 4.848 4.640 0.000 0.000 0.215 105 D C -2.723 173.633 176.300 0.092 0.000 1.255 105 D CA -1.447 52.566 54.000 0.022 0.000 0.822 105 D CB 1.663 42.483 40.800 0.035 0.000 1.656 105 D HN -0.240 nan 8.370 nan 0.000 0.511 106 P HA 0.133 nan 4.420 nan 0.000 0.272 106 P C 0.112 177.335 177.300 -0.129 0.000 1.240 106 P CA -0.541 62.522 63.100 -0.061 0.000 0.791 106 P CB 0.476 32.002 31.700 -0.290 0.000 0.978 107 V N -1.249 118.525 119.914 -0.233 0.000 2.963 107 V HA 0.279 4.399 4.120 0.000 0.000 0.306 107 V C 0.716 176.791 176.094 -0.032 0.000 1.077 107 V CA -0.206 61.809 62.300 -0.476 0.000 1.124 107 V CB -0.539 31.072 31.823 -0.354 0.000 0.987 107 V HN 0.750 nan 8.190 nan 0.000 0.487 108 T N 0.898 115.418 114.554 -0.057 0.000 2.849 108 T HA 0.403 4.753 4.350 0.000 0.000 0.284 108 T C 1.060 175.789 174.700 0.050 0.000 1.004 108 T CA -0.084 62.058 62.100 0.068 0.000 1.021 108 T CB 1.392 70.309 68.868 0.081 0.000 1.013 108 T HN 0.558 nan 8.240 nan 0.000 0.527 109 V N 0.830 120.772 119.914 0.046 0.000 2.427 109 V HA -0.097 4.023 4.120 0.000 0.000 0.248 109 V C 2.878 178.867 176.094 -0.175 0.000 1.051 109 V CA 1.897 64.188 62.300 -0.015 0.000 1.048 109 V CB -0.963 30.909 31.823 0.082 0.000 0.666 109 V HN 1.000 nan 8.190 nan 0.000 0.456 110 E N -0.189 119.881 120.200 -0.217 0.000 2.106 110 E HA -0.243 4.107 4.350 0.000 0.000 0.192 110 E C 2.142 178.555 176.600 -0.312 0.000 0.984 110 E CA 1.447 57.532 56.400 -0.525 0.000 0.806 110 E CB -0.192 29.371 29.700 -0.228 0.000 0.750 110 E HN 0.707 nan 8.360 nan 0.000 0.458 111 Y N 1.116 121.294 120.300 -0.203 0.000 2.114 111 Y HA -0.211 4.339 4.550 0.000 0.000 0.284 111 Y C 2.341 178.140 175.900 -0.168 0.000 1.143 111 Y CA 1.561 59.570 58.100 -0.152 0.000 1.135 111 Y CB -0.382 37.997 38.460 -0.135 0.000 0.980 111 Y HN 0.049 nan 8.280 nan 0.000 0.499 112 L N -0.166 121.067 121.223 0.017 0.000 2.079 112 L HA -0.215 4.125 4.340 0.000 0.000 0.210 112 L C 1.949 178.723 176.870 -0.159 0.000 1.081 112 L CA 2.535 57.364 54.840 -0.019 0.000 0.752 112 L CB -1.256 40.787 42.059 -0.026 0.000 0.896 112 L HN 0.371 nan 8.230 nan 0.000 0.433 113 T N -0.500 113.870 114.554 -0.305 0.000 2.737 113 T HA -0.209 4.141 4.350 0.000 0.000 0.265 113 T C 1.900 176.199 174.700 -0.669 0.000 1.038 113 T CA 1.550 63.395 62.100 -0.425 0.000 1.144 113 T CB -0.160 68.386 68.868 -0.535 0.000 0.866 113 T HN 0.341 nan 8.240 nan 0.000 0.434 114 R N -0.312 119.700 120.500 -0.813 0.000 2.127 114 R HA -0.151 4.189 4.340 0.000 0.000 0.238 114 R C 2.246 178.226 176.300 -0.533 0.000 1.134 114 R CA 1.317 56.885 56.100 -0.886 0.000 0.975 114 R CB -0.449 29.502 30.300 -0.582 0.000 0.865 114 R HN 0.490 nan 8.270 nan 0.000 0.447 115 Y N 0.347 120.324 120.300 -0.539 0.000 2.133 115 Y HA -0.149 4.401 4.550 0.000 0.000 0.287 115 Y C 1.974 177.706 175.900 -0.280 0.000 1.134 115 Y CA 1.702 59.576 58.100 -0.375 0.000 1.133 115 Y CB -0.460 37.815 38.460 -0.309 0.000 0.987 115 Y HN -0.135 nan 8.280 nan 0.000 0.502 116 V N 0.831 120.529 119.914 -0.361 0.000 2.332 116 V HA -0.360 3.760 4.120 0.000 0.000 0.248 116 V C 2.704 178.544 176.094 -0.423 0.000 1.055 116 V CA 1.960 64.012 62.300 -0.413 0.000 1.038 116 V CB -1.690 29.983 31.823 -0.250 0.000 0.651 116 V HN 0.586 nan 8.190 nan 0.000 0.450 117 A N 0.433 123.027 122.820 -0.375 0.000 1.933 117 A HA -0.100 4.220 4.320 0.000 0.000 0.218 117 A C 2.421 179.883 177.584 -0.204 0.000 1.175 117 A CA 1.954 53.838 52.037 -0.256 0.000 0.628 117 A CB -1.183 17.656 19.000 -0.268 0.000 0.814 117 A HN 0.540 nan 8.150 nan 0.000 0.444 118 G N -0.610 108.027 108.800 -0.272 0.000 2.418 118 G HA2 -0.096 3.864 3.960 0.000 0.000 0.217 118 G HA3 -0.096 3.864 3.960 0.000 0.000 0.217 118 G C 1.487 176.282 174.900 -0.174 0.000 1.158 118 G CA 1.196 46.182 45.100 -0.190 0.000 0.771 118 G HN 0.321 nan 8.290 nan 0.000 0.545 119 V N 0.450 120.169 119.914 -0.325 0.000 2.343 119 V HA -0.243 3.877 4.120 0.000 0.000 0.247 119 V C 2.878 178.962 176.094 -0.017 0.000 1.051 119 V CA 2.155 64.334 62.300 -0.202 0.000 1.036 119 V CB -0.559 31.004 31.823 -0.434 0.000 0.654 119 V HN 0.423 nan 8.190 nan 0.000 0.451 120 Q N -0.737 118.964 119.800 -0.165 0.000 2.079 120 Q HA -0.233 4.107 4.340 0.000 0.000 0.200 120 Q C 2.463 178.541 176.000 0.130 0.000 0.974 120 Q CA 1.475 57.265 55.803 -0.021 0.000 0.840 120 Q CB -0.275 28.387 28.738 -0.127 0.000 0.898 120 Q HN 0.544 nan 8.270 nan 0.000 0.430 121 Q N 1.370 121.203 119.800 0.055 0.000 2.061 121 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 121 Q C 1.981 178.038 176.000 0.095 0.000 0.984 121 Q CA 1.519 57.360 55.803 0.065 0.000 0.846 121 Q CB -0.165 28.594 28.738 0.035 0.000 0.902 121 Q HN 0.255 nan 8.270 nan 0.000 0.421 122 R N -0.839 119.729 120.500 0.113 0.000 2.117 122 R HA -0.180 4.160 4.340 0.000 0.000 0.243 122 R C 1.681 178.050 176.300 0.114 0.000 1.143 122 R CA 1.535 57.695 56.100 0.099 0.000 0.968 122 R CB -0.228 30.134 30.300 0.103 0.000 0.863 122 R HN 0.275 nan 8.270 nan 0.000 0.444 123 Y N -0.224 120.116 120.300 0.066 0.000 2.632 123 Y HA -0.063 4.487 4.550 0.000 0.000 0.301 123 Y C 2.032 177.931 175.900 -0.002 0.000 1.172 123 Y CA 1.288 59.413 58.100 0.041 0.000 1.328 123 Y CB 0.174 38.684 38.460 0.083 0.000 1.016 123 Y HN 0.227 nan 8.280 nan 0.000 0.529 124 T N -3.213 111.408 114.554 0.111 0.000 3.022 124 T HA 0.013 4.363 4.350 0.000 0.000 0.250 124 T C 0.846 175.522 174.700 -0.040 0.000 1.060 124 T CA 0.121 62.235 62.100 0.022 0.000 1.013 124 T CB -0.002 68.869 68.868 0.006 0.000 0.982 124 T HN 0.449 nan 8.240 nan 0.000 0.508 125 Q N 0.533 120.314 119.800 -0.033 0.000 2.409 125 Q HA 0.524 4.864 4.340 0.000 0.000 0.345 125 Q C -1.200 174.764 176.000 -0.061 0.000 0.847 125 Q CA -0.595 55.177 55.803 -0.053 0.000 1.092 125 Q CB 0.722 29.438 28.738 -0.036 0.000 1.377 125 Q HN 0.148 nan 8.270 nan 0.000 0.399 126 S N 0.126 115.773 115.700 -0.089 0.000 2.532 126 S HA 0.717 5.187 4.470 0.000 0.000 0.299 126 S C 0.033 174.560 174.600 -0.122 0.000 1.105 126 S CA -0.495 57.633 58.200 -0.121 0.000 1.018 126 S CB 1.698 64.779 63.200 -0.198 0.000 1.021 126 S HN 0.549 nan 8.310 nan 0.000 0.483 127 G N 0.522 109.253 108.800 -0.116 0.000 2.544 127 G HA2 0.433 4.393 3.960 0.000 0.000 0.242 127 G HA3 0.433 4.393 3.960 0.000 0.000 0.242 127 G C 1.126 175.948 174.900 -0.130 0.000 1.247 127 G CA 0.246 45.267 45.100 -0.132 0.000 0.840 127 G HN 1.558 nan 8.290 nan 0.000 0.578 128 G N -1.324 107.389 108.800 -0.145 0.000 2.168 128 G HA2 0.022 3.982 3.960 0.000 0.000 0.263 128 G HA3 0.022 3.982 3.960 0.000 0.000 0.263 128 G C 0.371 175.346 174.900 0.125 0.000 0.977 128 G CA 1.129 46.245 45.100 0.026 0.000 0.659 128 G HN 2.189 nan 8.290 nan 0.000 0.533 129 V N -2.556 117.363 119.914 0.009 0.000 2.925 129 V HA 0.942 5.062 4.120 0.000 0.000 0.311 129 V C -0.042 176.059 176.094 0.010 0.000 1.104 129 V CA -0.788 61.507 62.300 -0.009 0.000 0.954 129 V CB 1.748 33.478 31.823 -0.155 0.000 1.022 129 V HN 0.908 nan 8.190 nan 0.000 0.427 130 R N 2.704 123.216 120.500 0.021 0.000 2.573 130 R HA 0.800 5.140 4.340 0.000 0.000 0.272 130 R C -2.779 173.520 176.300 -0.000 0.000 1.009 130 R CA -1.761 54.346 56.100 0.012 0.000 1.059 130 R CB 0.988 31.290 30.300 0.003 0.000 1.112 130 R HN 0.505 nan 8.270 nan 0.000 0.517 131 P HA 0.024 nan 4.420 nan 0.000 0.272 131 P C -0.966 176.296 177.300 -0.063 0.000 1.240 131 P CA -0.162 62.964 63.100 0.042 0.000 0.791 131 P CB 0.288 32.028 31.700 0.066 0.000 0.978 132 F N -0.026 119.895 119.950 -0.050 0.000 2.443 132 F HA 0.310 4.837 4.527 0.000 0.000 0.353 132 F C 1.748 177.520 175.800 -0.047 0.000 1.101 132 F CA 0.459 58.397 58.000 -0.104 0.000 1.226 132 F CB 0.095 38.982 39.000 -0.190 0.000 1.140 132 F HN 0.263 nan 8.300 nan 0.000 0.557 133 G N 3.188 112.059 108.800 0.118 0.000 3.717 133 G HA2 0.455 4.415 3.960 0.000 0.000 0.258 133 G HA3 0.455 4.415 3.960 0.000 0.000 0.258 133 G C -0.871 174.093 174.900 0.107 0.000 1.088 133 G CA -0.085 45.072 45.100 0.095 0.000 1.737 133 G HN 0.420 nan 8.290 nan 0.000 0.648 134 V N -0.447 119.536 119.914 0.114 0.000 2.971 134 V HA 0.650 4.770 4.120 0.000 0.000 0.309 134 V C -0.411 175.720 176.094 0.062 0.000 1.130 134 V CA -0.780 61.575 62.300 0.092 0.000 0.964 134 V CB 2.318 34.145 31.823 0.006 0.000 1.029 134 V HN 0.239 nan 8.190 nan 0.000 0.427 135 S N 1.544 117.294 115.700 0.083 0.000 2.526 135 S HA 0.861 5.331 4.470 0.000 0.000 0.293 135 S C -0.318 174.320 174.600 0.064 0.000 1.092 135 S CA -0.486 57.740 58.200 0.043 0.000 0.980 135 S CB 2.034 65.246 63.200 0.019 0.000 1.048 135 S HN 1.078 nan 8.310 nan 0.000 0.483 136 T N 0.572 115.142 114.554 0.027 0.000 2.916 136 T HA 0.777 5.127 4.350 0.000 0.000 0.292 136 T C -1.114 173.592 174.700 0.010 0.000 1.055 136 T CA -0.825 61.299 62.100 0.040 0.000 1.009 136 T CB 0.753 69.628 68.868 0.012 0.000 1.118 136 T HN 0.400 nan 8.240 nan 0.000 0.497 137 L N 2.026 123.255 121.223 0.010 0.000 2.349 137 L HA 0.599 4.939 4.340 0.000 0.000 0.278 137 L C -0.871 176.011 176.870 0.020 0.000 0.996 137 L CA -0.957 53.880 54.840 -0.005 0.000 0.825 137 L CB 1.643 43.672 42.059 -0.050 0.000 1.243 137 L HN 0.623 nan 8.230 nan 0.000 0.412 138 I N 3.073 123.675 120.570 0.054 0.000 2.418 138 I HA 0.699 4.869 4.170 0.000 0.000 0.287 138 I C -0.142 176.013 176.117 0.062 0.000 1.008 138 I CA -0.312 61.014 61.300 0.043 0.000 1.104 138 I CB 1.976 39.995 38.000 0.032 0.000 1.264 138 I HN 0.638 nan 8.210 nan 0.000 0.438 139 A N 4.375 127.198 122.820 0.006 0.000 2.469 139 A HA 1.035 5.355 4.320 0.000 0.000 0.299 139 A C -0.268 177.273 177.584 -0.072 0.000 1.098 139 A CA -0.269 51.750 52.037 -0.029 0.000 0.737 139 A CB 2.001 20.973 19.000 -0.047 0.000 1.312 139 A HN 0.924 nan 8.150 nan 0.000 0.414 140 G N -0.833 107.872 108.800 -0.157 0.000 2.344 140 G HA2 0.497 4.457 3.960 0.000 0.000 0.282 140 G HA3 0.497 4.457 3.960 0.000 0.000 0.282 140 G C -1.886 172.818 174.900 -0.327 0.000 1.281 140 G CA -0.651 44.368 45.100 -0.135 0.000 0.877 140 G HN 0.791 nan 8.290 nan 0.000 0.494 141 F N 0.974 120.982 119.950 0.097 0.000 2.529 141 F HA 0.455 4.982 4.527 0.000 0.000 0.320 141 F C -0.249 175.667 175.800 0.193 0.000 1.118 141 F CA -0.647 57.429 58.000 0.127 0.000 0.915 141 F CB 2.203 41.267 39.000 0.106 0.000 1.161 141 F HN 0.222 nan 8.300 nan 0.000 0.445 142 D N 3.928 124.507 120.400 0.298 0.000 2.423 142 D HA 0.079 4.719 4.640 0.000 0.000 0.238 142 D C -2.064 174.355 176.300 0.199 0.000 1.142 142 D CA -1.238 52.902 54.000 0.233 0.000 0.884 142 D CB 0.503 41.400 40.800 0.162 0.000 1.199 142 D HN 0.205 nan 8.370 nan 0.000 0.438 143 P HA -0.045 nan 4.420 nan 0.000 0.218 143 P C -0.661 176.660 177.300 0.035 0.000 1.473 143 P CA 0.971 64.072 63.100 0.002 0.000 0.957 143 P CB -0.011 31.651 31.700 -0.064 0.000 1.772 144 D N -0.336 120.118 120.400 0.089 0.000 4.741 144 D HA -0.115 4.525 4.640 0.000 0.000 0.303 144 D C -1.134 175.263 176.300 0.163 0.000 1.577 144 D CA -0.291 53.785 54.000 0.128 0.000 1.142 144 D CB -0.665 40.234 40.800 0.165 0.000 1.270 144 D HN 0.220 nan 8.370 nan 0.000 0.658 145 E N -0.273 120.141 120.200 0.357 0.000 6.659 145 E HA -0.167 4.184 4.350 0.000 0.000 0.432 145 E C -2.470 174.262 176.600 0.220 0.000 0.432 145 E CA 0.291 56.858 56.400 0.277 0.000 0.837 145 E CB -0.072 29.718 29.700 0.152 0.000 0.863 145 E HN 0.267 nan 8.360 nan 0.000 0.345 146 P HA 0.074 nan 4.420 nan 0.000 0.269 146 P C -0.932 176.179 177.300 -0.316 0.000 1.209 146 P CA 0.302 63.114 63.100 -0.480 0.000 0.776 146 P CB 0.671 32.276 31.700 -0.158 0.000 0.876 147 K N 2.332 122.487 120.400 -0.409 0.000 2.397 147 K HA 0.575 4.895 4.320 0.000 0.000 0.253 147 K C -0.878 175.642 176.600 -0.133 0.000 0.932 147 K CA -0.907 55.277 56.287 -0.171 0.000 0.795 147 K CB 2.178 34.675 32.500 -0.004 0.000 1.159 147 K HN 0.384 nan 8.250 nan 0.000 0.424 148 L N 3.069 124.193 121.223 -0.166 0.000 2.476 148 L HA 0.488 4.828 4.340 0.000 0.000 0.269 148 L C -1.939 174.832 176.870 -0.165 0.000 0.965 148 L CA -0.426 54.360 54.840 -0.089 0.000 0.845 148 L CB 1.187 43.202 42.059 -0.073 0.000 1.259 148 L HN 0.555 nan 8.230 nan 0.000 0.403 149 Y N 2.535 122.886 120.300 0.085 0.000 2.570 149 Y HA 0.691 5.241 4.550 0.000 0.000 0.345 149 Y C -0.414 175.561 175.900 0.125 0.000 1.014 149 Y CA -0.510 57.692 58.100 0.170 0.000 1.063 149 Y CB 2.090 40.637 38.460 0.146 0.000 1.272 149 Y HN 0.566 nan 8.280 nan 0.000 0.477 150 Q N 1.454 121.474 119.800 0.366 0.000 2.372 150 Q HA 0.571 4.911 4.340 0.000 0.000 0.273 150 Q C -1.489 174.644 176.000 0.223 0.000 1.078 150 Q CA -0.727 55.171 55.803 0.158 0.000 0.806 150 Q CB 2.508 31.195 28.738 -0.087 0.000 1.332 150 Q HN 0.863 nan 8.270 nan 0.000 0.435 151 T N -0.042 114.581 114.554 0.115 0.000 2.907 151 T HA 0.712 5.062 4.350 0.000 0.000 0.292 151 T C -0.725 174.006 174.700 0.052 0.000 1.043 151 T CA -0.702 61.462 62.100 0.106 0.000 1.003 151 T CB 1.924 70.804 68.868 0.020 0.000 1.084 151 T HN 0.674 nan 8.240 nan 0.000 0.483 152 E N 1.135 121.369 120.200 0.057 0.000 2.392 152 E HA 0.474 4.824 4.350 0.000 0.000 0.269 152 E C -2.542 174.080 176.600 0.037 0.000 0.924 152 E CA -2.547 53.877 56.400 0.040 0.000 0.784 152 E CB 1.411 31.140 29.700 0.048 0.000 1.292 152 E HN 0.217 nan 8.360 nan 0.000 0.447 153 P HA -0.324 nan 4.420 nan 0.000 0.220 153 P C 1.529 178.866 177.300 0.063 0.000 1.155 153 P CA 2.551 65.693 63.100 0.069 0.000 0.880 153 P CB 0.013 31.758 31.700 0.075 0.000 0.790 154 S N -2.181 113.546 115.700 0.044 0.000 2.442 154 S HA 0.029 4.499 4.470 0.000 0.000 0.236 154 S C 1.757 176.385 174.600 0.046 0.000 1.007 154 S CA 1.211 59.431 58.200 0.034 0.000 0.965 154 S CB -1.254 61.959 63.200 0.022 0.000 0.773 154 S HN 0.344 nan 8.310 nan 0.000 0.504 155 G N 0.347 109.179 108.800 0.053 0.000 2.179 155 G HA2 -0.152 3.808 3.960 0.000 0.000 0.220 155 G HA3 -0.152 3.808 3.960 0.000 0.000 0.220 155 G C 0.005 174.983 174.900 0.130 0.000 0.990 155 G CA -0.049 45.086 45.100 0.058 0.000 0.646 155 G HN 0.457 nan 8.290 nan 0.000 0.517 156 I N 1.190 121.833 120.570 0.120 0.000 2.638 156 I HA 0.522 4.692 4.170 0.000 0.000 0.286 156 I C 0.658 176.917 176.117 0.237 0.000 1.088 156 I CA -0.307 61.074 61.300 0.136 0.000 1.397 156 I CB 0.252 38.298 38.000 0.076 0.000 1.414 156 I HN 0.393 nan 8.210 nan 0.000 0.566 157 Y N 2.668 123.012 120.300 0.073 0.000 2.638 157 Y HA 0.731 5.281 4.550 0.000 0.000 0.335 157 Y C -0.751 175.259 175.900 0.185 0.000 1.155 157 Y CA -1.349 56.828 58.100 0.129 0.000 1.046 157 Y CB 1.280 39.785 38.460 0.076 0.000 1.303 157 Y HN 0.607 nan 8.280 nan 0.000 0.460 158 S N -0.025 115.877 115.700 0.337 0.000 2.627 158 S HA 0.628 5.098 4.470 0.000 0.000 0.268 158 S C -1.332 173.454 174.600 0.310 0.000 1.130 158 S CA -0.604 57.716 58.200 0.199 0.000 0.819 158 S CB 0.720 63.899 63.200 -0.034 0.000 1.100 158 S HN 1.523 nan 8.310 nan 0.000 0.465 159 S N -0.242 115.387 115.700 -0.118 0.000 2.578 159 S HA 0.831 5.301 4.470 0.000 0.000 0.283 159 S C -1.405 172.979 174.600 -0.360 0.000 1.195 159 S CA -0.594 57.328 58.200 -0.463 0.000 1.050 159 S CB 0.085 62.699 63.200 -0.977 0.000 1.012 159 S HN 0.729 nan 8.310 nan 0.000 0.511 160 W N 0.356 121.480 121.300 -0.293 0.000 2.864 160 W HA 0.549 5.209 4.660 -0.000 0.000 0.343 160 W C 1.097 177.467 176.519 -0.248 0.000 1.109 160 W CA -0.862 56.351 57.345 -0.221 0.000 1.192 160 W CB 1.610 30.965 29.460 -0.176 0.000 1.426 160 W HN 0.673 nan 8.180 nan 0.000 0.529 161 S N 1.068 116.726 115.700 -0.070 0.000 2.387 161 S HA 0.341 4.811 4.470 0.000 0.000 0.226 161 S C 0.393 174.764 174.600 -0.382 0.000 1.026 161 S CA 1.050 59.112 58.200 -0.230 0.000 0.972 161 S CB -0.016 62.974 63.200 -0.349 0.000 0.814 161 S HN 0.499 nan 8.310 nan 0.000 0.477 162 A N 0.351 123.000 122.820 -0.287 0.000 2.594 162 A HA 0.755 5.075 4.320 0.000 0.000 0.296 162 A C -1.299 176.243 177.584 -0.070 0.000 1.061 162 A CA -0.581 51.314 52.037 -0.237 0.000 0.689 162 A CB 1.586 20.321 19.000 -0.442 0.000 1.280 162 A HN 0.071 nan 8.150 nan 0.000 0.406 163 Q N -0.189 119.515 119.800 -0.160 0.000 2.633 163 Q HA 0.766 5.106 4.340 0.000 0.000 0.289 163 Q C -1.094 174.735 176.000 -0.286 0.000 0.940 163 Q CA 0.226 55.815 55.803 -0.356 0.000 0.785 163 Q CB 1.987 30.241 28.738 -0.806 0.000 1.467 163 Q HN 1.459 nan 8.270 nan 0.000 0.401 164 T N 1.707 116.071 114.554 -0.316 0.000 2.900 164 T HA 0.856 5.206 4.350 0.000 0.000 0.303 164 T C -1.378 173.187 174.700 -0.225 0.000 1.142 164 T CA -0.318 61.655 62.100 -0.211 0.000 1.007 164 T CB 0.647 69.438 68.868 -0.128 0.000 1.156 164 T HN 0.712 nan 8.240 nan 0.000 0.490 165 I N -0.160 120.309 120.570 -0.168 0.000 3.006 165 I HA 0.901 5.071 4.170 0.000 0.000 0.306 165 I C 0.165 176.221 176.117 -0.102 0.000 1.250 165 I CA -0.715 60.503 61.300 -0.136 0.000 0.996 165 I CB 1.717 39.640 38.000 -0.127 0.000 1.261 165 I HN 1.164 nan 8.210 nan 0.000 0.442 166 G N 3.068 111.825 108.800 -0.073 0.000 2.549 166 G HA2 -0.055 3.905 3.960 0.000 0.000 0.404 166 G HA3 -0.055 3.905 3.960 0.000 0.000 0.404 166 G C -0.641 174.228 174.900 -0.050 0.000 1.292 166 G CA -0.437 44.627 45.100 -0.060 0.000 0.935 166 G HN 1.256 nan 8.290 nan 0.000 0.512 167 R N 0.153 120.626 120.500 -0.045 0.000 2.570 167 R HA 0.383 4.723 4.340 0.000 0.000 0.277 167 R C 0.736 177.011 176.300 -0.041 0.000 1.039 167 R CA 0.702 56.781 56.100 -0.036 0.000 1.065 167 R CB -0.300 29.980 30.300 -0.033 0.000 0.964 167 R HN 1.050 nan 8.270 nan 0.000 0.428 168 N N 0.142 118.823 118.700 -0.031 0.000 2.753 168 N HA -0.269 4.471 4.740 0.000 0.000 0.251 168 N C 0.353 175.843 175.510 -0.034 0.000 1.097 168 N CA 1.032 54.064 53.050 -0.030 0.000 0.786 168 N CB -0.794 37.672 38.487 -0.034 0.000 1.137 168 N HN 0.865 nan 8.380 nan 0.000 0.566 169 S N -0.778 114.897 115.700 -0.042 0.000 2.474 169 S HA -0.054 4.416 4.470 0.000 0.000 0.235 169 S C 1.650 176.231 174.600 -0.032 0.000 0.997 169 S CA 0.878 59.047 58.200 -0.052 0.000 0.949 169 S CB 0.117 63.272 63.200 -0.075 0.000 0.766 169 S HN 0.243 nan 8.310 nan 0.000 0.517 170 K N 1.632 122.022 120.400 -0.018 0.000 2.026 170 K HA 0.004 4.324 4.320 0.000 0.000 0.208 170 K C 2.275 178.885 176.600 0.016 0.000 1.048 170 K CA 1.972 58.260 56.287 0.000 0.000 0.929 170 K CB -1.057 31.446 32.500 0.005 0.000 0.713 170 K HN 0.436 nan 8.250 nan 0.000 0.439 171 T N -0.055 114.506 114.554 0.012 0.000 2.643 171 T HA -0.154 4.196 4.350 0.000 0.000 0.264 171 T C 1.738 176.470 174.700 0.054 0.000 1.045 171 T CA 1.651 63.767 62.100 0.027 0.000 1.155 171 T CB -0.503 68.368 68.868 0.005 0.000 0.863 171 T HN 0.154 nan 8.240 nan 0.000 0.420 172 V N 1.579 121.507 119.914 0.024 0.000 2.594 172 V HA -0.104 4.016 4.120 0.000 0.000 0.253 172 V C 2.434 178.598 176.094 0.116 0.000 1.069 172 V CA 1.991 64.321 62.300 0.050 0.000 1.082 172 V CB -0.589 31.217 31.823 -0.028 0.000 0.680 172 V HN 0.365 nan 8.190 nan 0.000 0.469 173 R N -0.493 120.043 120.500 0.059 0.000 2.075 173 R HA -0.168 4.172 4.340 0.000 0.000 0.232 173 R C 2.287 178.642 176.300 0.092 0.000 1.126 173 R CA 1.922 58.053 56.100 0.053 0.000 0.963 173 R CB -0.250 30.056 30.300 0.011 0.000 0.858 173 R HN 0.555 nan 8.270 nan 0.000 0.435 174 E N 0.081 120.338 120.200 0.095 0.000 2.058 174 E HA -0.216 4.134 4.350 0.000 0.000 0.194 174 E C 1.496 178.163 176.600 0.112 0.000 0.997 174 E CA 1.598 58.052 56.400 0.090 0.000 0.801 174 E CB -0.421 29.330 29.700 0.084 0.000 0.746 174 E HN 0.335 nan 8.360 nan 0.000 0.450 175 F N 0.708 120.670 119.950 0.020 0.000 2.065 175 F HA -0.238 4.289 4.527 0.000 0.000 0.298 175 F C 1.819 177.647 175.800 0.047 0.000 1.112 175 F CA 1.621 59.638 58.000 0.028 0.000 1.212 175 F CB -0.315 38.696 39.000 0.019 0.000 0.975 175 F HN 0.000 nan 8.300 nan 0.000 0.476 176 L N 0.020 121.338 121.223 0.158 0.000 2.131 176 L HA -0.194 4.146 4.340 0.000 0.000 0.210 176 L C 2.319 179.205 176.870 0.027 0.000 1.092 176 L CA 1.545 56.432 54.840 0.078 0.000 0.759 176 L CB -0.802 41.336 42.059 0.132 0.000 0.903 176 L HN 0.237 nan 8.230 nan 0.000 0.435 177 E N 0.692 120.909 120.200 0.029 0.000 2.204 177 E HA -0.172 4.178 4.350 0.000 0.000 0.194 177 E C 1.287 177.887 176.600 0.000 0.000 0.989 177 E CA 0.842 57.262 56.400 0.033 0.000 0.824 177 E CB 0.071 29.797 29.700 0.043 0.000 0.756 177 E HN 0.513 nan 8.360 nan 0.000 0.477 178 K N -0.320 120.041 120.400 -0.065 0.000 2.593 178 K HA 0.211 4.531 4.320 0.000 0.000 0.208 178 K C 0.392 176.879 176.600 -0.189 0.000 1.051 178 K CA -0.069 56.162 56.287 -0.093 0.000 1.111 178 K CB 0.533 32.989 32.500 -0.073 0.000 0.849 178 K HN -0.107 nan 8.250 nan 0.000 0.479 179 N N -0.127 118.442 118.700 -0.217 0.000 1.986 179 N HA 0.054 4.794 4.740 0.000 0.000 0.227 179 N C -1.350 174.098 175.510 -0.104 0.000 1.387 179 N CA -0.127 52.747 53.050 -0.293 0.000 0.810 179 N CB 0.629 38.651 38.487 -0.777 0.000 1.140 179 N HN 0.187 nan 8.380 nan 0.000 0.504 183 P HA 0.088 nan 4.420 nan 0.000 0.235 183 P C 0.651 177.953 177.300 0.004 0.000 1.080 183 P CA 0.594 63.669 63.100 -0.041 0.000 1.096 183 P CB -0.395 31.312 31.700 0.011 0.000 1.085 184 A N 2.546 125.364 122.820 -0.004 0.000 2.272 184 A HA -0.028 4.292 4.320 0.000 0.000 0.213 184 A C 0.877 178.480 177.584 0.032 0.000 1.183 184 A CA 1.240 53.286 52.037 0.015 0.000 0.719 184 A CB -0.399 18.604 19.000 0.005 0.000 0.771 184 A HN 0.394 nan 8.150 nan 0.000 0.484 185 T N -2.265 112.314 114.554 0.042 0.000 2.903 185 T HA 0.339 4.689 4.350 0.000 0.000 0.299 185 T C 1.127 175.871 174.700 0.072 0.000 1.093 185 T CA -0.360 61.773 62.100 0.054 0.000 1.002 185 T CB 1.948 70.847 68.868 0.051 0.000 1.127 185 T HN -0.130 nan 8.240 nan 0.000 0.488 186 V N 1.491 121.451 119.914 0.076 0.000 2.332 186 V HA -0.160 3.960 4.120 0.000 0.000 0.248 186 V C 2.494 178.653 176.094 0.109 0.000 1.055 186 V CA 2.068 64.418 62.300 0.084 0.000 1.038 186 V CB -0.463 31.407 31.823 0.078 0.000 0.651 186 V HN 0.948 nan 8.190 nan 0.000 0.450 187 E N 0.638 120.922 120.200 0.140 0.000 2.028 187 E HA -0.266 4.084 4.350 0.000 0.000 0.191 187 E C 2.248 178.997 176.600 0.249 0.000 0.988 187 E CA 1.599 58.143 56.400 0.241 0.000 0.799 187 E CB -0.099 29.702 29.700 0.169 0.000 0.755 187 E HN 0.878 nan 8.360 nan 0.000 0.447 188 E N -0.043 120.245 120.200 0.148 0.000 2.338 188 E HA -0.152 4.198 4.350 0.000 0.000 0.197 188 E C 2.183 178.848 176.600 0.109 0.000 1.007 188 E CA 0.877 57.353 56.400 0.126 0.000 0.849 188 E CB -0.343 29.400 29.700 0.071 0.000 0.774 188 E HN 0.237 nan 8.360 nan 0.000 0.506 189 C N 0.373 119.729 119.300 0.093 0.000 2.505 189 C HA 0.051 4.511 4.460 0.000 0.000 0.279 189 C C 2.548 177.565 174.990 0.045 0.000 1.316 189 C CA 0.323 59.388 59.018 0.079 0.000 1.720 189 C CB -0.644 27.145 27.740 0.081 0.000 2.050 189 C HN 0.378 nan 8.230 nan 0.000 0.493 190 V N 1.380 121.290 119.914 -0.007 0.000 2.515 190 V HA -0.177 3.943 4.120 0.000 0.000 0.250 190 V C 2.601 178.566 176.094 -0.216 0.000 1.058 190 V CA 2.206 64.389 62.300 -0.196 0.000 1.064 190 V CB -0.828 30.723 31.823 -0.452 0.000 0.675 190 V HN 0.604 nan 8.190 nan 0.000 0.461 191 K N 0.024 120.442 120.400 0.031 0.000 2.001 191 K HA -0.196 4.124 4.320 0.000 0.000 0.208 191 K C 2.188 178.865 176.600 0.129 0.000 1.048 191 K CA 1.608 58.010 56.287 0.192 0.000 0.932 191 K CB -0.267 32.416 32.500 0.304 0.000 0.715 191 K HN 0.329 nan 8.250 nan 0.000 0.437 192 L N 1.462 122.769 121.223 0.139 0.000 2.127 192 L HA -0.157 4.183 4.340 0.000 0.000 0.211 192 L C 1.917 178.899 176.870 0.186 0.000 1.089 192 L CA 1.950 56.911 54.840 0.202 0.000 0.757 192 L CB -0.715 41.456 42.059 0.187 0.000 0.899 192 L HN 0.218 nan 8.230 nan 0.000 0.434 193 T N -1.531 113.070 114.554 0.080 0.000 2.812 193 T HA -0.101 4.249 4.350 0.000 0.000 0.264 193 T C 1.918 176.597 174.700 -0.036 0.000 1.042 193 T CA 1.483 63.596 62.100 0.022 0.000 1.140 193 T CB -0.227 68.624 68.868 -0.028 0.000 0.870 193 T HN 0.206 nan 8.240 nan 0.000 0.445 194 V N 1.308 121.188 119.914 -0.056 0.000 2.453 194 V HA -0.094 4.026 4.120 0.000 0.000 0.247 194 V C 2.587 178.630 176.094 -0.086 0.000 1.048 194 V CA 1.376 63.634 62.300 -0.071 0.000 1.049 194 V CB -0.574 31.219 31.823 -0.050 0.000 0.672 194 V HN 0.335 nan 8.190 nan 0.000 0.457 195 R N 1.038 121.507 120.500 -0.051 0.000 2.080 195 R HA -0.178 4.162 4.340 0.000 0.000 0.236 195 R C 2.688 178.641 176.300 -0.578 0.000 1.137 195 R CA 1.967 57.973 56.100 -0.157 0.000 0.943 195 R CB -0.624 29.741 30.300 0.109 0.000 0.846 195 R HN 0.704 nan 8.270 nan 0.000 0.431 196 S N 0.754 116.118 115.700 -0.559 0.000 2.400 196 S HA -0.132 4.338 4.470 0.000 0.000 0.232 196 S C 2.028 176.390 174.600 -0.396 0.000 1.025 196 S CA 1.031 58.808 58.200 -0.706 0.000 0.993 196 S CB -0.405 62.770 63.200 -0.042 0.000 0.808 196 S HN 0.242 nan 8.310 nan 0.000 0.478 197 L N 0.503 121.581 121.223 -0.242 0.000 2.131 197 L HA 0.145 4.485 4.340 0.000 0.000 0.206 197 L C 2.412 179.180 176.870 -0.171 0.000 1.087 197 L CA 0.756 55.495 54.840 -0.169 0.000 0.767 197 L CB -0.434 41.553 42.059 -0.120 0.000 0.917 197 L HN 0.308 nan 8.230 nan 0.000 0.441 198 L N -0.453 120.657 121.223 -0.189 0.000 2.353 198 L HA -0.165 4.175 4.340 0.000 0.000 0.220 198 L C 2.310 179.083 176.870 -0.161 0.000 1.133 198 L CA 0.576 55.328 54.840 -0.148 0.000 0.798 198 L CB -0.448 41.536 42.059 -0.125 0.000 0.922 198 L HN 0.287 nan 8.230 nan 0.000 0.445 199 E N -0.375 119.682 120.200 -0.239 0.000 2.338 199 E HA -0.090 4.260 4.350 0.000 0.000 0.197 199 E C 1.789 178.322 176.600 -0.112 0.000 1.007 199 E CA 0.906 57.191 56.400 -0.192 0.000 0.849 199 E CB 0.338 29.880 29.700 -0.264 0.000 0.774 199 E HN 0.382 nan 8.360 nan 0.000 0.506 200 V N -0.789 119.059 119.914 -0.109 0.000 3.408 200 V HA -0.012 4.108 4.120 0.000 0.000 0.263 200 V C 1.854 177.908 176.094 -0.067 0.000 1.503 200 V CA 0.199 62.454 62.300 -0.075 0.000 1.046 200 V CB 0.927 32.707 31.823 -0.072 0.000 0.851 200 V HN -0.049 nan 8.190 nan 0.000 0.435 201 V N -0.195 119.674 119.914 -0.075 0.000 2.809 201 V HA -0.029 4.091 4.120 0.000 0.000 0.256 201 V C 0.771 176.836 176.094 -0.049 0.000 1.080 201 V CA 0.717 62.980 62.300 -0.062 0.000 1.102 201 V CB -0.698 31.086 31.823 -0.066 0.000 0.705 201 V HN 0.752 nan 8.190 nan 0.000 0.475 202 Q N 0.457 120.228 119.800 -0.049 0.000 2.398 202 Q HA -0.171 4.169 4.340 0.000 0.000 0.355 202 Q C 0.462 176.444 176.000 -0.031 0.000 1.334 202 Q CA 1.201 56.982 55.803 -0.037 0.000 0.993 202 Q CB -2.279 26.441 28.738 -0.030 0.000 1.112 202 Q HN 0.694 nan 8.270 nan 0.000 0.305 207 A N 1.484 124.298 122.820 -0.011 0.000 1.908 207 A HA -0.028 4.292 4.320 0.000 0.000 0.218 207 A C 2.140 179.719 177.584 -0.007 0.000 1.181 207 A CA 2.272 54.307 52.037 -0.004 0.000 0.627 207 A CB -0.095 18.907 19.000 0.003 0.000 0.818 207 A HN 0.859 nan 8.150 nan 0.000 0.445 208 K N -0.742 119.652 120.400 -0.010 0.000 2.404 208 K HA 0.167 4.487 4.320 0.000 0.000 0.194 208 K C 0.346 176.935 176.600 -0.019 0.000 1.023 208 K CA 0.626 56.906 56.287 -0.012 0.000 1.094 208 K CB -0.007 32.488 32.500 -0.009 0.000 0.841 208 K HN 0.298 nan 8.250 nan 0.000 0.523 209 N N 0.714 119.399 118.700 -0.024 0.000 2.214 209 N HA 0.201 4.941 4.740 0.000 0.000 0.214 209 N C -0.763 174.721 175.510 -0.043 0.000 1.132 209 N CA 0.047 53.077 53.050 -0.034 0.000 0.856 209 N CB 0.904 39.370 38.487 -0.034 0.000 1.020 209 N HN 0.222 nan 8.380 nan 0.000 0.509 210 I N 1.649 122.195 120.570 -0.040 0.000 2.512 210 I HA 0.167 4.337 4.170 0.000 0.000 0.287 210 I C -0.824 175.265 176.117 -0.047 0.000 1.069 210 I CA -0.609 60.661 61.300 -0.050 0.000 1.056 210 I CB 2.052 40.022 38.000 -0.050 0.000 1.229 210 I HN -0.004 nan 8.210 nan 0.000 0.429 211 E N 6.839 127.005 120.200 -0.056 0.000 2.210 211 E HA 0.692 5.042 4.350 0.000 0.000 0.266 211 E C -1.405 175.158 176.600 -0.062 0.000 0.883 211 E CA -0.840 55.529 56.400 -0.051 0.000 0.761 211 E CB 2.733 32.406 29.700 -0.044 0.000 1.156 211 E HN 0.194 nan 8.360 nan 0.000 0.412 212 I N 1.840 122.373 120.570 -0.063 0.000 2.648 212 I HA 0.447 4.617 4.170 0.000 0.000 0.304 212 I C -0.183 175.905 176.117 -0.048 0.000 1.009 212 I CA -1.107 60.148 61.300 -0.074 0.000 1.114 212 I CB 1.960 39.887 38.000 -0.122 0.000 1.293 212 I HN 0.646 nan 8.210 nan 0.000 0.449 213 T N 3.912 118.442 114.554 -0.039 0.000 2.991 213 T HA 0.539 4.889 4.350 0.000 0.000 0.303 213 T C -0.847 173.852 174.700 -0.002 0.000 1.015 213 T CA -0.394 61.697 62.100 -0.014 0.000 1.007 213 T CB 1.706 70.570 68.868 -0.007 0.000 1.034 213 T HN 0.188 nan 8.240 nan 0.000 0.446 214 V N 3.580 123.503 119.914 0.015 0.000 2.435 214 V HA 0.646 4.766 4.120 0.000 0.000 0.290 214 V C -0.142 175.996 176.094 0.074 0.000 1.030 214 V CA -0.756 61.568 62.300 0.039 0.000 0.881 214 V CB 1.743 33.588 31.823 0.037 0.000 0.983 214 V HN 0.647 nan 8.190 nan 0.000 0.445 215 V N 6.417 126.403 119.914 0.120 0.000 2.409 215 V HA 0.597 4.717 4.120 0.000 0.000 0.291 215 V C -0.243 176.053 176.094 0.337 0.000 1.020 215 V CA -0.393 62.023 62.300 0.193 0.000 0.848 215 V CB 1.468 33.401 31.823 0.183 0.000 0.990 215 V HN 0.958 nan 8.190 nan 0.000 0.430 216 K N 6.071 126.597 120.400 0.210 0.000 2.306 216 K HA 0.629 4.949 4.320 0.000 0.000 0.236 216 K C -2.704 173.671 176.600 -0.375 0.000 1.013 216 K CA -2.011 54.269 56.287 -0.012 0.000 0.857 216 K CB 1.856 34.321 32.500 -0.058 0.000 1.214 216 K HN 0.385 nan 8.250 nan 0.000 0.449 217 P HA -0.066 nan 4.420 nan 0.000 0.270 217 P C -1.105 176.021 177.300 -0.291 0.000 1.227 217 P CA 0.436 62.976 63.100 -0.933 0.000 0.788 217 P CB 0.220 31.446 31.700 -0.790 0.000 0.926 218 D N 0.183 120.504 120.400 -0.131 0.000 2.705 218 D HA -0.150 4.490 4.640 0.000 0.000 0.240 218 D C -0.353 175.951 176.300 0.007 0.000 1.137 218 D CA 1.424 55.399 54.000 -0.041 0.000 0.677 218 D CB -2.262 38.501 40.800 -0.062 0.000 1.049 218 D HN 0.395 nan 8.370 nan 0.000 0.427 219 S N -1.601 114.148 115.700 0.081 0.000 3.587 219 S HA -0.267 4.203 4.470 0.000 0.000 0.337 219 S C 0.089 174.728 174.600 0.066 0.000 1.119 219 S CA 0.912 59.176 58.200 0.107 0.000 0.976 219 S CB -0.655 62.595 63.200 0.083 0.000 0.922 219 S HN 0.602 nan 8.310 nan 0.000 0.503 220 D N 1.264 121.690 120.400 0.044 0.000 2.441 220 D HA 0.541 5.181 4.640 0.000 0.000 0.221 220 D C -0.171 176.164 176.300 0.059 0.000 1.156 220 D CA -0.082 53.935 54.000 0.030 0.000 0.896 220 D CB 0.043 40.839 40.800 -0.008 0.000 1.028 220 D HN 0.461 nan 8.370 nan 0.000 0.509 221 I N 2.937 123.543 120.570 0.059 0.000 2.509 221 I HA 0.468 4.638 4.170 0.000 0.000 0.293 221 I C -0.689 175.454 176.117 0.044 0.000 1.020 221 I CA -1.133 60.204 61.300 0.062 0.000 1.088 221 I CB 2.336 40.376 38.000 0.066 0.000 1.267 221 I HN 0.033 nan 8.210 nan 0.000 0.430 222 V N 4.986 124.924 119.914 0.039 0.000 2.969 222 V HA 0.808 4.928 4.120 0.000 0.000 0.304 222 V C -1.247 174.860 176.094 0.022 0.000 1.192 222 V CA -0.275 62.043 62.300 0.029 0.000 0.962 222 V CB 2.139 33.979 31.823 0.029 0.000 1.045 222 V HN 0.823 nan 8.190 nan 0.000 0.428 223 A N 5.864 128.693 122.820 0.016 0.000 2.292 223 A HA 0.850 5.170 4.320 0.000 0.000 0.319 223 A C -0.866 176.723 177.584 0.009 0.000 1.206 223 A CA -0.521 51.521 52.037 0.007 0.000 0.835 223 A CB 0.952 19.956 19.000 0.005 0.000 1.164 223 A HN 0.861 nan 8.150 nan 0.000 0.505 224 L N 1.680 122.903 121.223 0.001 0.000 2.464 224 L HA 0.372 4.712 4.340 0.000 0.000 0.264 224 L C 1.280 178.158 176.870 0.013 0.000 1.199 224 L CA 0.702 55.549 54.840 0.011 0.000 0.818 224 L CB 0.872 42.931 42.059 0.001 0.000 1.102 224 L HN 0.839 nan 8.230 nan 0.000 0.473 225 S N -0.830 114.885 115.700 0.025 0.000 2.690 225 S HA 0.381 4.851 4.470 0.000 0.000 0.291 225 S C 1.098 175.713 174.600 0.025 0.000 1.138 225 S CA -0.304 57.908 58.200 0.021 0.000 1.013 225 S CB 1.259 64.472 63.200 0.023 0.000 1.053 225 S HN 0.506 nan 8.310 nan 0.000 0.539 226 S N 1.368 117.078 115.700 0.018 0.000 2.378 226 S HA -0.215 4.255 4.470 0.000 0.000 0.229 226 S C 1.699 176.318 174.600 0.031 0.000 1.052 226 S CA 2.167 60.378 58.200 0.018 0.000 1.084 226 S CB -0.797 62.410 63.200 0.012 0.000 0.950 226 S HN 0.839 nan 8.310 nan 0.000 0.440 227 E N 1.417 121.636 120.200 0.032 0.000 2.012 227 E HA -0.164 4.186 4.350 0.000 0.000 0.197 227 E C 2.128 178.765 176.600 0.062 0.000 1.007 227 E CA 1.494 57.916 56.400 0.037 0.000 0.816 227 E CB -0.465 29.252 29.700 0.028 0.000 0.762 227 E HN 0.603 nan 8.360 nan 0.000 0.451 228 E N 0.256 120.502 120.200 0.076 0.000 2.136 228 E HA -0.236 4.114 4.350 0.000 0.000 0.202 228 E C 2.173 178.913 176.600 0.233 0.000 1.019 228 E CA 1.397 57.877 56.400 0.133 0.000 0.819 228 E CB -0.346 29.427 29.700 0.122 0.000 0.739 228 E HN 0.330 nan 8.360 nan 0.000 0.458 229 I N 0.800 121.459 120.570 0.149 0.000 2.277 229 I HA -0.188 3.982 4.170 0.000 0.000 0.243 229 I C 2.342 178.551 176.117 0.155 0.000 1.094 229 I CA 0.833 62.220 61.300 0.145 0.000 1.393 229 I CB -0.402 37.620 38.000 0.035 0.000 1.078 229 I HN 0.061 nan 8.210 nan 0.000 0.417 230 N N 1.146 119.899 118.700 0.088 0.000 2.192 230 N HA -0.248 4.492 4.740 0.000 0.000 0.188 230 N C 1.882 177.432 175.510 0.065 0.000 1.013 230 N CA 1.573 54.659 53.050 0.061 0.000 0.863 230 N CB -0.034 38.474 38.487 0.035 0.000 0.990 230 N HN 0.361 nan 8.380 nan 0.000 0.430 231 Q N -1.538 118.307 119.800 0.074 0.000 2.079 231 Q HA -0.151 4.189 4.340 0.000 0.000 0.200 231 Q C 1.527 177.523 176.000 -0.006 0.000 0.974 231 Q CA 1.362 57.172 55.803 0.012 0.000 0.840 231 Q CB -0.197 28.524 28.738 -0.028 0.000 0.898 231 Q HN 0.559 nan 8.270 nan 0.000 0.430 232 Y N 0.038 120.339 120.300 0.002 0.000 2.181 232 Y HA -0.238 4.312 4.550 0.000 0.000 0.288 232 Y C 2.337 178.238 175.900 0.001 0.000 1.146 232 Y CA 1.020 59.123 58.100 0.005 0.000 1.164 232 Y CB -0.246 38.217 38.460 0.006 0.000 0.982 232 Y HN -0.090 nan 8.280 nan 0.000 0.515 233 V N -0.807 119.198 119.914 0.153 0.000 2.255 233 V HA -0.350 3.770 4.120 0.000 0.000 0.247 233 V C 2.212 178.333 176.094 0.044 0.000 1.051 233 V CA 2.425 64.770 62.300 0.076 0.000 1.018 233 V CB -1.254 30.597 31.823 0.046 0.000 0.641 233 V HN 0.419 nan 8.190 nan 0.000 0.445 234 T N -0.623 113.948 114.554 0.029 0.000 2.635 234 T HA -0.348 4.002 4.350 0.000 0.000 0.267 234 T C 1.931 176.632 174.700 0.002 0.000 1.040 234 T CA 2.141 64.246 62.100 0.009 0.000 1.156 234 T CB -0.353 68.514 68.868 -0.001 0.000 0.863 234 T HN 0.535 nan 8.240 nan 0.000 0.430 235 Q N -0.006 119.787 119.800 -0.011 0.000 2.291 235 Q HA -0.056 4.284 4.340 0.000 0.000 0.206 235 Q C 2.173 178.177 176.000 0.007 0.000 0.976 235 Q CA 1.014 56.804 55.803 -0.021 0.000 0.875 235 Q CB -0.207 28.491 28.738 -0.067 0.000 0.927 235 Q HN 0.583 nan 8.270 nan 0.000 0.450 236 I N -0.050 120.538 120.570 0.030 0.000 2.480 236 I HA -0.167 4.003 4.170 0.000 0.000 0.251 236 I C 1.780 177.915 176.117 0.030 0.000 1.124 236 I CA 0.781 62.107 61.300 0.043 0.000 1.444 236 I CB -0.199 37.837 38.000 0.061 0.000 1.098 236 I HN 0.188 nan 8.210 nan 0.000 0.428 237 E N 0.770 120.982 120.200 0.020 0.000 2.265 237 E HA -0.236 4.114 4.350 0.000 0.000 0.196 237 E C 2.083 178.691 176.600 0.012 0.000 0.996 237 E CA 0.902 57.310 56.400 0.014 0.000 0.832 237 E CB -0.006 29.698 29.700 0.008 0.000 0.756 237 E HN 0.576 nan 8.360 nan 0.000 0.491 238 Q N 0.268 120.074 119.800 0.011 0.000 2.137 238 Q HA -0.116 4.224 4.340 0.000 0.000 0.198 238 Q C 1.879 177.887 176.000 0.012 0.000 0.960 238 Q CA 0.619 56.427 55.803 0.008 0.000 0.847 238 Q CB 0.168 28.907 28.738 0.002 0.000 0.915 238 Q HN 0.201 nan 8.270 nan 0.000 0.448 239 E N 1.308 121.519 120.200 0.018 0.000 2.160 239 E HA -0.189 4.161 4.350 0.000 0.000 0.195 239 E C 1.599 178.215 176.600 0.026 0.000 0.991 239 E CA 1.182 57.597 56.400 0.024 0.000 0.810 239 E CB -0.008 29.715 29.700 0.037 0.000 0.742 239 E HN 0.377 nan 8.360 nan 0.000 0.466 240 K N 0.710 121.125 120.400 0.025 0.000 1.995 240 K HA -0.046 4.274 4.320 0.000 0.000 0.207 240 K C 2.371 178.981 176.600 0.017 0.000 1.041 240 K CA 0.800 57.101 56.287 0.024 0.000 0.942 240 K CB -0.185 32.329 32.500 0.023 0.000 0.731 240 K HN 0.041 nan 8.250 nan 0.000 0.439 241 Q N 1.282 121.090 119.800 0.013 0.000 2.152 241 Q HA -0.177 4.163 4.340 0.000 0.000 0.206 241 Q C 0.727 176.732 176.000 0.009 0.000 0.985 241 Q CA 1.279 57.088 55.803 0.009 0.000 0.863 241 Q CB -0.094 28.648 28.738 0.007 0.000 0.904 241 Q HN 0.339 nan 8.270 nan 0.000 0.422 242 E N 0.847 121.053 120.200 0.009 0.000 2.506 242 E HA -0.041 4.309 4.350 0.000 0.000 0.210 242 E C 0.049 176.654 176.600 0.009 0.000 1.325 242 E CA 0.007 56.411 56.400 0.008 0.000 1.273 242 E CB -0.054 29.650 29.700 0.007 0.000 1.276 242 E HN 0.203 nan 8.360 nan 0.000 0.442 243 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 0.011 0.000 1.022 243 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481