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 2egh_1_A DATA FIRST_RESID 0 DATA SEQUENCE GKQLTILGST GSIGCSTLDV VRHNPEHFRV VALVAGKNVT RMVEQCLEFS DATA SEQUENCE PRYAVMDDEA SAKLLKTMLQ QQGSRTEVLS GQQAACDMAA LEDVDQVMAA DATA SEQUENCE IVGAAGLLPT LAAIRAGKTI LLANKESLVT CGRLFMDAVK QSKAQLLPVD DATA SEQUENCE SEHNAIFQSL PQPIQHNLGY ADLEQNGVVS ILLTGSGGPF RETPLRDLAT DATA SEQUENCE MTPDQACRHP NWSMGRKISV DSATMMNKGL EYIEARWLFN ASASQMEVLI DATA SEQUENCE HPQSVIHSMV RYQDGSVLAQ LGEPDMRTPI AHTMAWPNRV NSGVKPLDFC DATA SEQUENCE KLSALTFAAP DYDRYPCLKL AMEAFEQGQA ATTALNAANE ITVAAFLAQQ DATA SEQUENCE IRFTDIAALN LSVLEKMDMR EPQCVDDVLS VDANAREVAR KEVMRLASSA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.898 174.900 -0.003 0.000 0.946 0 G CA 0.000 45.065 45.100 -0.059 0.000 0.502 1 K N 1.639 122.043 120.400 0.006 0.000 2.298 1 K HA 0.342 4.662 4.320 0.000 0.000 0.280 1 K C 0.062 176.762 176.600 0.167 0.000 1.032 1 K CA -0.433 55.922 56.287 0.114 0.000 0.958 1 K CB 1.897 34.529 32.500 0.219 0.000 0.978 1 K HN 0.530 nan 8.250 nan 0.000 0.472 2 Q N 2.115 121.991 119.800 0.127 0.000 2.274 2 Q HA 0.438 4.778 4.340 0.000 0.000 0.256 2 Q C -0.581 175.488 176.000 0.114 0.000 0.927 2 Q CA -0.286 55.586 55.803 0.115 0.000 0.939 2 Q CB 0.814 29.602 28.738 0.083 0.000 1.201 2 Q HN 0.531 nan 8.270 nan 0.000 0.426 3 L N -0.755 120.531 121.223 0.106 0.000 2.409 3 L HA 0.831 5.171 4.340 0.000 0.000 0.262 3 L C -0.783 176.109 176.870 0.037 0.000 0.992 3 L CA -0.834 54.045 54.840 0.065 0.000 0.817 3 L CB 2.534 44.624 42.059 0.051 0.000 1.350 3 L HN 0.286 nan 8.230 nan 0.000 0.411 4 T N 3.571 118.134 114.554 0.015 0.000 2.797 4 T HA 0.610 4.960 4.350 0.000 0.000 0.279 4 T C -0.286 174.400 174.700 -0.024 0.000 0.991 4 T CA -0.301 61.802 62.100 0.005 0.000 0.979 4 T CB 1.346 70.215 68.868 0.002 0.000 0.943 4 T HN 0.358 nan 8.240 nan 0.000 0.444 5 I N 4.359 124.907 120.570 -0.036 0.000 2.328 5 I HA 0.288 4.458 4.170 0.000 0.000 0.287 5 I C -0.607 175.485 176.117 -0.042 0.000 1.012 5 I CA -0.900 60.365 61.300 -0.057 0.000 1.195 5 I CB 0.948 38.893 38.000 -0.092 0.000 1.350 5 I HN 0.367 nan 8.210 nan 0.000 0.464 6 L N 5.476 126.676 121.223 -0.039 0.000 2.283 6 L HA 0.494 4.834 4.340 0.000 0.000 0.287 6 L C 0.927 177.779 176.870 -0.030 0.000 1.073 6 L CA 0.097 54.919 54.840 -0.030 0.000 0.822 6 L CB 0.468 42.510 42.059 -0.028 0.000 1.186 6 L HN 0.886 nan 8.230 nan 0.000 0.436 7 G N 2.224 111.010 108.800 -0.024 0.000 2.370 7 G HA2 -0.265 3.695 3.960 0.000 0.000 0.268 7 G HA3 -0.265 3.695 3.960 0.000 0.000 0.268 7 G C 0.892 175.775 174.900 -0.029 0.000 1.122 7 G CA 0.455 45.542 45.100 -0.021 0.000 0.963 7 G HN 0.798 nan 8.290 nan 0.000 0.500 8 S N -1.070 114.610 115.700 -0.034 0.000 2.428 8 S HA -0.091 4.380 4.470 0.000 0.000 0.230 8 S C 2.341 176.920 174.600 -0.036 0.000 1.014 8 S CA 2.040 60.210 58.200 -0.050 0.000 0.957 8 S CB -0.351 62.811 63.200 -0.063 0.000 0.784 8 S HN 1.617 nan 8.310 nan 0.000 0.499 9 T N -1.289 113.255 114.554 -0.016 0.000 3.148 9 T HA 0.374 4.725 4.350 0.000 0.000 0.253 9 T C 1.020 175.720 174.700 0.000 0.000 1.134 9 T CA 0.220 62.319 62.100 -0.002 0.000 1.051 9 T CB -0.446 68.426 68.868 0.007 0.000 0.959 9 T HN 0.457 nan 8.240 nan 0.000 0.525 10 G N 0.437 109.233 108.800 -0.006 0.000 2.535 10 G HA2 0.379 4.339 3.960 0.000 0.000 0.282 10 G HA3 0.379 4.339 3.960 0.000 0.000 0.282 10 G C 0.978 175.878 174.900 -0.000 0.000 1.350 10 G CA -0.034 45.065 45.100 -0.002 0.000 1.039 10 G HN 0.167 nan 8.290 nan 0.000 0.509 11 S N -1.198 114.505 115.700 0.005 0.000 2.353 11 S HA -0.128 4.342 4.470 0.000 0.000 0.222 11 S C 2.436 177.039 174.600 0.004 0.000 1.035 11 S CA 1.402 59.609 58.200 0.011 0.000 1.025 11 S CB -0.474 62.737 63.200 0.019 0.000 0.902 11 S HN 0.424 nan 8.310 nan 0.000 0.440 12 I N 1.181 121.749 120.570 -0.004 0.000 2.286 12 I HA -0.112 4.058 4.170 0.000 0.000 0.248 12 I C 2.635 178.733 176.117 -0.032 0.000 1.115 12 I CA 1.098 62.389 61.300 -0.014 0.000 1.392 12 I CB -0.889 37.098 38.000 -0.022 0.000 1.065 12 I HN 0.468 nan 8.210 nan 0.000 0.418 13 G N 0.172 108.951 108.800 -0.035 0.000 2.459 13 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 13 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 13 G C 1.685 176.547 174.900 -0.065 0.000 1.183 13 G CA 1.057 46.124 45.100 -0.056 0.000 0.776 13 G HN 0.420 nan 8.290 nan 0.000 0.552 14 C N 0.587 119.868 119.300 -0.032 0.000 2.435 14 C HA 0.052 4.512 4.460 0.000 0.000 0.279 14 C C 3.395 178.381 174.990 -0.006 0.000 1.321 14 C CA 1.078 60.089 59.018 -0.012 0.000 1.752 14 C CB -0.823 26.927 27.740 0.018 0.000 1.959 14 C HN 0.397 nan 8.230 nan 0.000 0.500 15 S N 0.687 116.381 115.700 -0.009 0.000 2.355 15 S HA -0.177 4.293 4.470 0.000 0.000 0.222 15 S C 2.172 176.750 174.600 -0.036 0.000 1.031 15 S CA 2.037 60.233 58.200 -0.006 0.000 0.993 15 S CB -0.600 62.600 63.200 0.000 0.000 0.859 15 S HN 0.867 nan 8.310 nan 0.000 0.453 16 T N 0.767 115.279 114.554 -0.070 0.000 2.833 16 T HA -0.019 4.331 4.350 0.000 0.000 0.269 16 T C 1.691 176.305 174.700 -0.143 0.000 1.054 16 T CA 0.779 62.806 62.100 -0.122 0.000 1.135 16 T CB -0.365 68.416 68.868 -0.146 0.000 0.869 16 T HN 0.115 nan 8.240 nan 0.000 0.466 17 L N 1.845 122.982 121.223 -0.142 0.000 2.141 17 L HA 0.105 4.445 4.340 0.000 0.000 0.209 17 L C 2.267 179.163 176.870 0.044 0.000 1.094 17 L CA 1.711 56.431 54.840 -0.200 0.000 0.763 17 L CB -1.167 40.710 42.059 -0.303 0.000 0.908 17 L HN 0.365 nan 8.230 nan 0.000 0.437 18 D N -1.537 118.917 120.400 0.089 0.000 2.178 18 D HA -0.140 4.500 4.640 0.000 0.000 0.202 18 D C 2.179 178.636 176.300 0.261 0.000 0.974 18 D CA 0.771 54.897 54.000 0.210 0.000 0.841 18 D CB 0.273 41.168 40.800 0.159 0.000 0.953 18 D HN 0.123 nan 8.370 nan 0.000 0.478 19 V N -0.339 119.619 119.914 0.074 0.000 2.515 19 V HA -0.172 3.948 4.120 0.000 0.000 0.250 19 V C 2.468 178.650 176.094 0.147 0.000 1.058 19 V CA 0.990 63.309 62.300 0.032 0.000 1.064 19 V CB -0.153 31.601 31.823 -0.115 0.000 0.675 19 V HN 0.149 nan 8.190 nan 0.000 0.461 20 V N -0.328 119.652 119.914 0.110 0.000 2.358 20 V HA -0.236 3.884 4.120 0.000 0.000 0.246 20 V C 2.579 178.904 176.094 0.386 0.000 1.047 20 V CA 1.928 64.386 62.300 0.264 0.000 1.035 20 V CB -0.750 31.190 31.823 0.195 0.000 0.658 20 V HN 0.438 nan 8.190 nan 0.000 0.452 21 R N -0.549 120.187 120.500 0.392 0.000 2.096 21 R HA -0.216 4.124 4.340 0.000 0.000 0.240 21 R C 2.246 178.661 176.300 0.192 0.000 1.139 21 R CA 2.161 58.428 56.100 0.278 0.000 0.952 21 R CB -0.452 29.981 30.300 0.222 0.000 0.854 21 R HN 0.605 nan 8.270 nan 0.000 0.436 22 H N -0.872 118.298 119.070 0.167 0.000 2.521 22 H HA 0.008 4.564 4.556 0.000 0.000 0.286 22 H C -0.057 175.390 175.328 0.198 0.000 1.034 22 H CA 0.960 57.098 56.048 0.151 0.000 1.278 22 H CB 0.051 29.889 29.762 0.126 0.000 1.386 22 H HN 0.227 nan 8.280 nan 0.000 0.567 23 N N 0.154 119.087 118.700 0.388 0.000 2.687 23 N HA 0.062 4.802 4.740 0.000 0.000 0.275 23 N C -2.139 173.598 175.510 0.378 0.000 1.789 23 N CA -0.800 52.507 53.050 0.427 0.000 0.806 23 N CB 1.429 40.230 38.487 0.523 0.000 1.256 23 N HN 0.078 nan 8.380 nan 0.000 0.500 24 P HA -0.206 nan 4.420 nan 0.000 0.215 24 P C 0.699 178.061 177.300 0.103 0.000 1.157 24 P CA 1.481 64.689 63.100 0.180 0.000 0.874 24 P CB 0.527 32.287 31.700 0.101 0.000 0.790 25 E N -1.874 118.328 120.200 0.002 0.000 2.511 25 E HA -0.091 4.259 4.350 0.000 0.000 0.196 25 E C 1.850 178.293 176.600 -0.262 0.000 1.066 25 E CA 0.484 56.808 56.400 -0.127 0.000 0.871 25 E CB -0.591 28.996 29.700 -0.188 0.000 0.863 25 E HN 0.453 nan 8.360 nan 0.000 0.520 26 H N -1.734 117.231 119.070 -0.174 0.000 2.476 26 H HA 0.183 4.739 4.556 0.000 0.000 0.292 26 H C -0.132 174.737 175.328 -0.766 0.000 1.019 26 H CA 0.567 56.292 56.048 -0.537 0.000 1.330 26 H CB 0.518 29.798 29.762 -0.803 0.000 1.451 26 H HN 0.039 nan 8.280 nan 0.000 0.535 27 F N 0.289 120.350 119.950 0.185 0.000 2.565 27 F HA 0.442 4.969 4.527 0.000 0.000 0.313 27 F C 0.292 176.160 175.800 0.113 0.000 1.091 27 F CA -1.041 57.036 58.000 0.129 0.000 0.915 27 F CB 2.162 41.232 39.000 0.117 0.000 1.208 27 F HN -0.272 nan 8.300 nan 0.000 0.453 28 R N 2.151 122.811 120.500 0.267 0.000 2.409 28 R HA 0.657 4.997 4.340 0.000 0.000 0.313 28 R C -1.900 174.500 176.300 0.168 0.000 0.953 28 R CA -0.562 55.652 56.100 0.190 0.000 0.849 28 R CB 1.604 31.977 30.300 0.122 0.000 1.171 28 R HN 0.616 nan 8.270 nan 0.000 0.458 29 V N 5.912 125.924 119.914 0.163 0.000 2.439 29 V HA 0.023 4.143 4.120 0.000 0.000 0.271 29 V C 1.078 177.231 176.094 0.099 0.000 1.040 29 V CA 0.005 62.364 62.300 0.099 0.000 1.002 29 V CB 1.235 33.094 31.823 0.061 0.000 1.000 29 V HN 0.729 nan 8.190 nan 0.000 0.477 30 V N 4.080 124.047 119.914 0.089 0.000 2.825 30 V HA 0.400 4.520 4.120 0.000 0.000 0.246 30 V C 0.831 177.006 176.094 0.134 0.000 1.068 30 V CA 1.302 63.664 62.300 0.104 0.000 1.088 30 V CB 0.446 32.337 31.823 0.113 0.000 0.733 30 V HN 0.935 nan 8.190 nan 0.000 0.468 31 A N -0.064 122.819 122.820 0.106 0.000 2.540 31 A HA 0.731 5.051 4.320 0.000 0.000 0.297 31 A C -1.456 176.158 177.584 0.050 0.000 1.056 31 A CA -0.373 51.734 52.037 0.117 0.000 0.700 31 A CB 1.301 20.386 19.000 0.141 0.000 1.280 31 A HN 0.146 nan 8.150 nan 0.000 0.398 32 L N 2.159 123.411 121.223 0.049 0.000 2.341 32 L HA 0.721 5.061 4.340 0.000 0.000 0.278 32 L C -0.898 175.982 176.870 0.018 0.000 1.005 32 L CA -1.043 53.804 54.840 0.011 0.000 0.818 32 L CB 1.948 44.010 42.059 0.004 0.000 1.259 32 L HN 0.477 nan 8.230 nan 0.000 0.418 33 V N 2.096 122.010 119.914 -0.001 0.000 2.656 33 V HA 0.916 5.037 4.120 0.000 0.000 0.307 33 V C -0.079 176.013 176.094 -0.005 0.000 1.051 33 V CA -0.334 61.965 62.300 -0.001 0.000 0.893 33 V CB 1.638 33.455 31.823 -0.010 0.000 0.999 33 V HN 0.955 nan 8.190 nan 0.000 0.426 34 A N 2.888 125.708 122.820 0.001 0.000 2.534 34 A HA 0.936 5.256 4.320 0.000 0.000 0.300 34 A C 0.646 178.232 177.584 0.002 0.000 1.223 34 A CA 0.154 52.191 52.037 0.000 0.000 0.666 34 A CB 1.017 20.020 19.000 0.004 0.000 1.316 34 A HN 0.921 nan 8.150 nan 0.000 0.468 35 G N -0.704 108.098 108.800 0.003 0.000 2.726 35 G HA2 0.298 4.258 3.960 0.000 0.000 0.221 35 G HA3 0.298 4.258 3.960 0.000 0.000 0.221 35 G C 0.823 175.727 174.900 0.007 0.000 1.327 35 G CA 0.857 45.959 45.100 0.004 0.000 0.884 35 G HN 0.615 nan 8.290 nan 0.000 0.581 36 K N -0.498 119.907 120.400 0.008 0.000 2.511 36 K HA 0.140 4.461 4.320 0.000 0.000 0.209 36 K C 0.394 177.001 176.600 0.012 0.000 1.301 36 K CA -0.389 55.904 56.287 0.010 0.000 0.967 36 K CB 0.496 33.001 32.500 0.008 0.000 1.109 36 K HN 0.085 nan 8.250 nan 0.000 0.561 37 N N 2.593 121.301 118.700 0.012 0.000 2.484 37 N HA -0.036 4.704 4.740 0.000 0.000 0.295 37 N C 0.754 176.275 175.510 0.018 0.000 1.240 37 N CA 0.185 53.244 53.050 0.015 0.000 1.085 37 N CB 0.288 38.783 38.487 0.015 0.000 1.465 37 N HN -0.093 nan 8.380 nan 0.000 0.496 38 V N 2.471 122.396 119.914 0.018 0.000 2.307 38 V HA -0.230 3.890 4.120 0.000 0.000 0.245 38 V C 2.159 178.268 176.094 0.025 0.000 1.045 38 V CA 1.884 64.196 62.300 0.021 0.000 1.024 38 V CB -0.861 30.974 31.823 0.019 0.000 0.651 38 V HN 0.568 nan 8.190 nan 0.000 0.449 39 T N -0.106 114.462 114.554 0.023 0.000 2.570 39 T HA -0.287 4.063 4.350 0.000 0.000 0.266 39 T C 2.142 176.861 174.700 0.033 0.000 1.071 39 T CA 1.767 63.883 62.100 0.026 0.000 1.172 39 T CB -0.350 68.532 68.868 0.023 0.000 0.864 39 T HN 0.218 nan 8.240 nan 0.000 0.421 40 R N 0.314 120.834 120.500 0.033 0.000 2.096 40 R HA -0.047 4.293 4.340 0.000 0.000 0.240 40 R C 2.429 178.758 176.300 0.049 0.000 1.139 40 R CA 1.524 57.649 56.100 0.041 0.000 0.952 40 R CB -0.987 29.333 30.300 0.033 0.000 0.854 40 R HN 0.360 nan 8.270 nan 0.000 0.436 41 M N 0.415 120.039 119.600 0.040 0.000 2.082 41 M HA -0.160 4.320 4.480 0.000 0.000 0.258 41 M C 2.147 178.482 176.300 0.058 0.000 1.069 41 M CA 1.531 56.857 55.300 0.045 0.000 1.102 41 M CB -0.584 32.037 32.600 0.035 0.000 1.336 41 M HN -0.076 nan 8.290 nan 0.000 0.404 42 V N 0.450 120.393 119.914 0.049 0.000 2.252 42 V HA -0.312 3.808 4.120 0.000 0.000 0.249 42 V C 2.510 178.640 176.094 0.061 0.000 1.056 42 V CA 2.210 64.539 62.300 0.048 0.000 1.022 42 V CB -1.032 30.812 31.823 0.035 0.000 0.641 42 V HN 0.456 nan 8.190 nan 0.000 0.445 43 E N -0.017 120.222 120.200 0.065 0.000 2.058 43 E HA -0.239 4.111 4.350 0.000 0.000 0.194 43 E C 2.335 179.015 176.600 0.133 0.000 0.997 43 E CA 1.550 57.996 56.400 0.077 0.000 0.801 43 E CB -0.362 29.382 29.700 0.074 0.000 0.746 43 E HN 0.733 nan 8.360 nan 0.000 0.450 44 Q N -0.300 119.607 119.800 0.179 0.000 2.084 44 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 44 Q C 2.555 178.764 176.000 0.349 0.000 0.978 44 Q CA 1.532 57.533 55.803 0.329 0.000 0.844 44 Q CB -0.297 28.541 28.738 0.167 0.000 0.898 44 Q HN 0.298 nan 8.270 nan 0.000 0.426 45 C N 0.754 120.163 119.300 0.182 0.000 2.432 45 C HA -0.119 4.341 4.460 0.000 0.000 0.277 45 C C 2.571 177.629 174.990 0.113 0.000 1.249 45 C CA 0.561 59.664 59.018 0.142 0.000 1.725 45 C CB -0.996 26.795 27.740 0.085 0.000 2.028 45 C HN 0.475 nan 8.230 nan 0.000 0.477 46 L N 0.302 121.571 121.223 0.077 0.000 2.191 46 L HA -0.151 4.190 4.340 0.000 0.000 0.212 46 L C 2.644 179.503 176.870 -0.019 0.000 1.103 46 L CA 1.483 56.339 54.840 0.027 0.000 0.769 46 L CB -0.612 41.457 42.059 0.016 0.000 0.908 46 L HN 0.511 nan 8.230 nan 0.000 0.438 47 E N -0.095 120.082 120.200 -0.037 0.000 2.102 47 E HA -0.084 4.266 4.350 0.000 0.000 0.190 47 E C 1.543 177.879 176.600 -0.441 0.000 0.971 47 E CA 0.664 56.884 56.400 -0.300 0.000 0.821 47 E CB 0.203 29.599 29.700 -0.507 0.000 0.777 47 E HN 0.424 nan 8.360 nan 0.000 0.460 48 F N 0.570 120.535 119.950 0.025 0.000 2.695 48 F HA 0.271 4.798 4.527 0.000 0.000 0.303 48 F C 0.536 176.351 175.800 0.024 0.000 1.091 48 F CA -0.121 57.897 58.000 0.031 0.000 1.300 48 F CB 0.484 39.508 39.000 0.040 0.000 1.071 48 F HN -0.248 nan 8.300 nan 0.000 0.578 49 S N 1.392 117.173 115.700 0.135 0.000 3.447 49 S HA -0.145 4.326 4.470 0.000 0.000 0.371 49 S C -2.233 172.416 174.600 0.082 0.000 0.951 49 S CA -0.158 58.088 58.200 0.077 0.000 1.269 49 S CB -1.756 61.467 63.200 0.037 0.000 0.919 49 S HN 0.239 nan 8.310 nan 0.000 0.516 50 P HA 0.133 nan 4.420 nan 0.000 0.271 50 P C 0.860 178.162 177.300 0.004 0.000 1.218 50 P CA -0.485 62.660 63.100 0.075 0.000 0.780 50 P CB 0.761 32.515 31.700 0.090 0.000 0.901 51 R N 1.842 122.320 120.500 -0.037 0.000 2.075 51 R HA -0.074 4.266 4.340 0.000 0.000 0.232 51 R C 0.085 176.152 176.300 -0.389 0.000 1.126 51 R CA 1.403 57.359 56.100 -0.239 0.000 0.963 51 R CB -0.091 30.045 30.300 -0.274 0.000 0.858 51 R HN 0.517 nan 8.270 nan 0.000 0.435 52 Y N -1.624 118.691 120.300 0.024 0.000 2.570 52 Y HA 0.668 5.218 4.550 0.000 0.000 0.345 52 Y C -0.572 175.339 175.900 0.018 0.000 1.014 52 Y CA -1.092 57.019 58.100 0.018 0.000 1.063 52 Y CB 2.330 40.797 38.460 0.012 0.000 1.272 52 Y HN 0.028 nan 8.280 nan 0.000 0.477 53 A N 1.467 124.404 122.820 0.195 0.000 2.459 53 A HA 0.718 5.038 4.320 0.000 0.000 0.296 53 A C -1.931 175.706 177.584 0.087 0.000 1.039 53 A CA -0.687 51.416 52.037 0.109 0.000 0.698 53 A CB 1.461 20.509 19.000 0.078 0.000 1.261 53 A HN 0.778 nan 8.150 nan 0.000 0.405 54 V N 3.813 123.759 119.914 0.054 0.000 2.876 54 V HA 0.860 4.981 4.120 0.000 0.000 0.312 54 V C -1.359 174.747 176.094 0.020 0.000 1.085 54 V CA -0.979 61.340 62.300 0.032 0.000 0.945 54 V CB 2.043 33.873 31.823 0.012 0.000 1.017 54 V HN 0.870 nan 8.190 nan 0.000 0.428 55 M N 4.100 123.709 119.600 0.017 0.000 2.393 55 M HA 0.405 4.885 4.480 0.000 0.000 0.316 55 M C 0.666 176.970 176.300 0.006 0.000 1.087 55 M CA -0.376 54.931 55.300 0.012 0.000 0.937 55 M CB 1.425 34.034 32.600 0.015 0.000 1.668 55 M HN 0.913 nan 8.290 nan 0.000 0.438 56 D N 0.973 121.375 120.400 0.003 0.000 2.224 56 D HA -0.117 4.523 4.640 0.000 0.000 0.205 56 D C -0.382 175.919 176.300 0.002 0.000 0.965 56 D CA 0.833 54.833 54.000 0.000 0.000 0.852 56 D CB 0.541 41.340 40.800 -0.002 0.000 0.947 56 D HN 0.607 nan 8.370 nan 0.000 0.494 57 D N 0.975 121.377 120.400 0.004 0.000 2.295 57 D HA -0.029 4.611 4.640 0.000 0.000 0.248 57 D C 0.931 177.234 176.300 0.006 0.000 1.154 57 D CA -0.174 53.828 54.000 0.005 0.000 0.857 57 D CB 1.768 42.571 40.800 0.006 0.000 1.117 57 D HN -0.071 nan 8.370 nan 0.000 0.468 58 E N 3.706 123.909 120.200 0.005 0.000 2.070 58 E HA -0.219 4.131 4.350 0.000 0.000 0.197 58 E C 1.689 178.294 176.600 0.008 0.000 1.004 58 E CA 1.969 58.373 56.400 0.006 0.000 0.805 58 E CB -0.133 29.570 29.700 0.004 0.000 0.744 58 E HN 0.590 nan 8.360 nan 0.000 0.451 59 A N -0.164 122.660 122.820 0.007 0.000 1.845 59 A HA -0.188 4.132 4.320 0.000 0.000 0.215 59 A C 2.445 180.035 177.584 0.010 0.000 1.195 59 A CA 2.149 54.190 52.037 0.008 0.000 0.616 59 A CB -0.982 18.022 19.000 0.007 0.000 0.832 59 A HN 0.309 nan 8.150 nan 0.000 0.443 60 S N 0.180 115.886 115.700 0.010 0.000 2.387 60 S HA -0.162 4.309 4.470 0.000 0.000 0.230 60 S C 2.180 176.788 174.600 0.014 0.000 1.035 60 S CA 1.387 59.594 58.200 0.012 0.000 1.014 60 S CB -0.524 62.682 63.200 0.011 0.000 0.836 60 S HN 0.832 nan 8.310 nan 0.000 0.466 61 A N 1.373 124.202 122.820 0.014 0.000 1.969 61 A HA -0.070 4.250 4.320 0.000 0.000 0.218 61 A C 2.021 179.616 177.584 0.018 0.000 1.169 61 A CA 1.799 53.847 52.037 0.017 0.000 0.635 61 A CB -0.415 18.594 19.000 0.016 0.000 0.810 61 A HN 0.358 nan 8.150 nan 0.000 0.445 62 K N 0.354 120.762 120.400 0.015 0.000 2.057 62 K HA 0.032 4.353 4.320 0.000 0.000 0.206 62 K C 1.716 178.325 176.600 0.014 0.000 1.050 62 K CA 1.332 57.628 56.287 0.014 0.000 0.935 62 K CB -0.615 31.892 32.500 0.011 0.000 0.715 62 K HN 0.457 nan 8.250 nan 0.000 0.439 63 L N 0.262 121.493 121.223 0.014 0.000 1.989 63 L HA -0.172 4.168 4.340 0.000 0.000 0.211 63 L C 2.390 179.270 176.870 0.016 0.000 1.071 63 L CA 1.152 56.001 54.840 0.014 0.000 0.749 63 L CB -0.760 41.307 42.059 0.013 0.000 0.890 63 L HN 0.205 nan 8.230 nan 0.000 0.431 64 L N 0.355 121.589 121.223 0.019 0.000 2.079 64 L HA -0.229 4.112 4.340 0.000 0.000 0.210 64 L C 2.614 179.498 176.870 0.023 0.000 1.081 64 L CA 1.757 56.611 54.840 0.023 0.000 0.752 64 L CB -0.640 41.434 42.059 0.026 0.000 0.896 64 L HN 0.168 nan 8.230 nan 0.000 0.433 65 K N -1.431 118.983 120.400 0.022 0.000 2.020 65 K HA -0.262 4.058 4.320 0.000 0.000 0.212 65 K C 2.159 178.771 176.600 0.019 0.000 1.050 65 K CA 2.265 58.565 56.287 0.023 0.000 0.929 65 K CB -0.441 32.072 32.500 0.021 0.000 0.714 65 K HN 0.493 nan 8.250 nan 0.000 0.443 66 T N -0.141 114.422 114.554 0.016 0.000 2.894 66 T HA -0.007 4.343 4.350 0.000 0.000 0.258 66 T C 1.961 176.669 174.700 0.013 0.000 1.043 66 T CA 0.926 63.034 62.100 0.013 0.000 1.141 66 T CB -0.062 68.813 68.868 0.011 0.000 0.873 66 T HN 0.220 nan 8.240 nan 0.000 0.449 67 M N 0.614 120.223 119.600 0.014 0.000 2.144 67 M HA -0.047 4.433 4.480 0.000 0.000 0.260 67 M C 2.129 178.438 176.300 0.015 0.000 1.067 67 M CA 1.696 57.005 55.300 0.014 0.000 1.095 67 M CB -0.445 32.164 32.600 0.016 0.000 1.365 67 M HN 0.296 nan 8.290 nan 0.000 0.406 68 L N -0.885 120.348 121.223 0.018 0.000 2.313 68 L HA -0.130 4.210 4.340 0.000 0.000 0.214 68 L C 2.670 179.548 176.870 0.013 0.000 1.119 68 L CA 0.434 55.284 54.840 0.018 0.000 0.809 68 L CB -0.623 41.449 42.059 0.023 0.000 0.933 68 L HN 0.365 nan 8.230 nan 0.000 0.449 69 Q N 1.210 121.017 119.800 0.012 0.000 1.993 69 Q HA -0.245 4.095 4.340 0.000 0.000 0.202 69 Q C 2.155 178.159 176.000 0.007 0.000 0.984 69 Q CA 2.371 58.179 55.803 0.009 0.000 0.837 69 Q CB -0.204 28.540 28.738 0.009 0.000 0.902 69 Q HN 0.727 nan 8.270 nan 0.000 0.423 70 Q N -0.496 119.309 119.800 0.007 0.000 2.084 70 Q HA -0.155 4.186 4.340 0.000 0.000 0.202 70 Q C 1.642 177.645 176.000 0.005 0.000 0.978 70 Q CA 1.176 56.982 55.803 0.006 0.000 0.844 70 Q CB -0.382 28.359 28.738 0.006 0.000 0.898 70 Q HN 0.236 nan 8.270 nan 0.000 0.426 71 Q N 0.419 120.223 119.800 0.007 0.000 2.561 71 Q HA -0.027 4.313 4.340 0.000 0.000 0.217 71 Q C 0.984 176.986 176.000 0.003 0.000 0.980 71 Q CA 1.142 56.949 55.803 0.006 0.000 0.927 71 Q CB -0.080 28.663 28.738 0.009 0.000 0.980 71 Q HN 0.757 nan 8.270 nan 0.000 0.525 72 G N 1.106 109.907 108.800 0.002 0.000 2.153 72 G HA2 -0.281 3.679 3.960 0.000 0.000 0.252 72 G HA3 -0.281 3.679 3.960 0.000 0.000 0.252 72 G C 0.176 175.075 174.900 -0.001 0.000 0.994 72 G CA 0.614 45.714 45.100 -0.000 0.000 0.698 72 G HN 0.389 nan 8.290 nan 0.000 0.521 73 S N -0.137 115.565 115.700 0.003 0.000 2.565 73 S HA 0.538 5.008 4.470 0.000 0.000 0.274 73 S C 1.498 176.097 174.600 -0.002 0.000 1.309 73 S CA 0.224 58.426 58.200 0.003 0.000 1.043 73 S CB 0.442 63.649 63.200 0.012 0.000 0.939 73 S HN 0.702 nan 8.310 nan 0.000 0.504 74 R N 2.529 123.024 120.500 -0.008 0.000 2.552 74 R HA 0.159 4.499 4.340 0.000 0.000 0.314 74 R C 0.240 176.520 176.300 -0.034 0.000 1.041 74 R CA -0.395 55.693 56.100 -0.019 0.000 1.076 74 R CB -0.520 29.766 30.300 -0.024 0.000 1.290 74 R HN 0.507 nan 8.270 nan 0.000 0.563 75 T N 1.056 115.598 114.554 -0.020 0.000 2.832 75 T HA 0.037 4.387 4.350 0.000 0.000 0.296 75 T C -0.445 174.245 174.700 -0.016 0.000 0.968 75 T CA -0.358 61.724 62.100 -0.030 0.000 1.107 75 T CB 1.117 69.990 68.868 0.008 0.000 0.916 75 T HN 0.404 nan 8.240 nan 0.000 0.517 76 E N 4.043 124.220 120.200 -0.038 0.000 2.259 76 E HA 0.361 4.711 4.350 0.000 0.000 0.281 76 E C -0.829 175.831 176.600 0.101 0.000 1.037 76 E CA -0.682 55.736 56.400 0.030 0.000 0.854 76 E CB 0.719 30.440 29.700 0.036 0.000 1.051 76 E HN 0.434 nan 8.360 nan 0.000 0.409 77 V N 6.573 126.534 119.914 0.079 0.000 2.439 77 V HA 0.340 4.460 4.120 0.000 0.000 0.282 77 V C 0.304 176.443 176.094 0.075 0.000 1.039 77 V CA -0.363 61.982 62.300 0.076 0.000 0.913 77 V CB 0.857 32.710 31.823 0.049 0.000 0.983 77 V HN 0.622 nan 8.190 nan 0.000 0.460 78 L N 3.501 124.765 121.223 0.069 0.000 2.183 78 L HA 0.924 5.265 4.340 0.000 0.000 0.253 78 L C -0.154 176.730 176.870 0.023 0.000 1.048 78 L CA -0.667 54.199 54.840 0.043 0.000 0.890 78 L CB 2.340 44.416 42.059 0.029 0.000 1.476 78 L HN 0.730 nan 8.230 nan 0.000 0.455 79 S N -1.134 114.572 115.700 0.009 0.000 2.570 79 S HA 0.882 5.352 4.470 0.000 0.000 0.270 79 S C -0.519 174.078 174.600 -0.004 0.000 1.149 79 S CA -0.151 58.051 58.200 0.005 0.000 0.837 79 S CB 1.824 65.029 63.200 0.008 0.000 1.124 79 S HN 1.592 nan 8.310 nan 0.000 0.465 80 G N 1.027 109.824 108.800 -0.005 0.000 2.699 80 G HA2 -0.098 3.862 3.960 0.000 0.000 0.686 80 G HA3 -0.098 3.862 3.960 0.000 0.000 0.686 80 G C 0.138 175.029 174.900 -0.014 0.000 1.301 80 G CA 0.159 45.254 45.100 -0.009 0.000 0.816 80 G HN 0.988 nan 8.290 nan 0.000 0.595 81 Q N -0.437 119.354 119.800 -0.014 0.000 2.061 81 Q HA -0.194 4.147 4.340 0.000 0.000 0.204 81 Q C 2.710 178.695 176.000 -0.025 0.000 0.984 81 Q CA 2.259 58.052 55.803 -0.017 0.000 0.846 81 Q CB -0.161 28.570 28.738 -0.013 0.000 0.902 81 Q HN 0.651 nan 8.270 nan 0.000 0.421 82 Q N -0.214 119.570 119.800 -0.025 0.000 2.096 82 Q HA -0.235 4.105 4.340 0.000 0.000 0.208 82 Q C 2.023 177.995 176.000 -0.047 0.000 0.993 82 Q CA 1.765 57.548 55.803 -0.033 0.000 0.862 82 Q CB -0.566 28.155 28.738 -0.029 0.000 0.915 82 Q HN 0.498 nan 8.270 nan 0.000 0.416 83 A N 1.065 123.857 122.820 -0.047 0.000 1.902 83 A HA -0.063 4.257 4.320 0.000 0.000 0.217 83 A C 2.394 179.934 177.584 -0.073 0.000 1.181 83 A CA 1.968 53.965 52.037 -0.067 0.000 0.623 83 A CB -0.731 18.239 19.000 -0.050 0.000 0.818 83 A HN 0.394 nan 8.150 nan 0.000 0.443 84 A N -0.849 121.942 122.820 -0.049 0.000 1.883 84 A HA -0.218 4.102 4.320 0.000 0.000 0.217 84 A C 2.317 179.869 177.584 -0.053 0.000 1.186 84 A CA 1.808 53.819 52.037 -0.043 0.000 0.624 84 A CB -1.359 17.624 19.000 -0.027 0.000 0.822 84 A HN 0.610 nan 8.150 nan 0.000 0.444 85 C N -0.422 118.848 119.300 -0.051 0.000 2.425 85 C HA -0.083 4.377 4.460 0.000 0.000 0.277 85 C C 2.337 177.284 174.990 -0.070 0.000 1.280 85 C CA 0.995 59.980 59.018 -0.055 0.000 1.744 85 C CB -1.166 26.546 27.740 -0.048 0.000 1.989 85 C HN 0.593 nan 8.230 nan 0.000 0.491 86 D N 0.564 120.913 120.400 -0.085 0.000 2.144 86 D HA -0.092 4.548 4.640 0.000 0.000 0.200 86 D C 2.161 178.384 176.300 -0.128 0.000 0.978 86 D CA 1.078 55.012 54.000 -0.109 0.000 0.833 86 D CB -0.339 40.379 40.800 -0.136 0.000 0.961 86 D HN 0.345 nan 8.370 nan 0.000 0.470 87 M N 0.633 120.153 119.600 -0.133 0.000 2.159 87 M HA -0.058 4.422 4.480 0.000 0.000 0.263 87 M C 2.214 178.474 176.300 -0.067 0.000 1.063 87 M CA 0.678 55.907 55.300 -0.118 0.000 1.110 87 M CB -1.109 31.440 32.600 -0.084 0.000 1.374 87 M HN -0.058 nan 8.290 nan 0.000 0.411 88 A N -0.509 122.274 122.820 -0.062 0.000 2.119 88 A HA 0.249 4.569 4.320 0.000 0.000 0.217 88 A C 2.006 179.559 177.584 -0.052 0.000 1.153 88 A CA 1.430 53.436 52.037 -0.052 0.000 0.692 88 A CB -0.469 18.497 19.000 -0.058 0.000 0.799 88 A HN 0.459 nan 8.150 nan 0.000 0.458 89 A N -0.739 122.046 122.820 -0.059 0.000 2.465 89 A HA 0.529 4.849 4.320 0.000 0.000 0.255 89 A C 0.473 178.032 177.584 -0.042 0.000 1.274 89 A CA -0.472 51.533 52.037 -0.052 0.000 0.920 89 A CB -0.245 18.719 19.000 -0.059 0.000 1.033 89 A HN 0.348 nan 8.150 nan 0.000 0.516 90 L N 0.846 122.046 121.223 -0.039 0.000 2.578 90 L HA -0.061 4.279 4.340 0.000 0.000 0.279 90 L C 1.767 178.640 176.870 0.005 0.000 1.227 90 L CA 0.071 54.900 54.840 -0.018 0.000 0.900 90 L CB 0.426 42.489 42.059 0.008 0.000 1.144 90 L HN 0.630 nan 8.230 nan 0.000 0.496 91 E N 2.161 122.367 120.200 0.010 0.000 2.130 91 E HA -0.264 4.086 4.350 0.000 0.000 0.196 91 E C 1.049 177.665 176.600 0.025 0.000 0.998 91 E CA 1.904 58.313 56.400 0.015 0.000 0.806 91 E CB 0.205 29.915 29.700 0.016 0.000 0.738 91 E HN 0.828 nan 8.360 nan 0.000 0.459 92 D N -0.227 120.197 120.400 0.040 0.000 2.340 92 D HA -0.020 4.620 4.640 0.000 0.000 0.220 92 D C 0.461 176.791 176.300 0.050 0.000 1.039 92 D CA -0.042 53.985 54.000 0.045 0.000 0.866 92 D CB 0.128 40.960 40.800 0.053 0.000 0.913 92 D HN -0.002 nan 8.370 nan 0.000 0.523 93 V N 2.158 122.100 119.914 0.047 0.000 2.555 93 V HA 0.000 4.120 4.120 0.000 0.000 0.286 93 V C 1.005 177.126 176.094 0.044 0.000 1.044 93 V CA 0.010 62.340 62.300 0.049 0.000 1.026 93 V CB 1.738 33.583 31.823 0.038 0.000 0.981 93 V HN 0.014 nan 8.190 nan 0.000 0.480 94 D N 2.613 123.049 120.400 0.059 0.000 2.259 94 D HA 0.054 4.694 4.640 0.000 0.000 0.216 94 D C 0.569 176.906 176.300 0.061 0.000 0.961 94 D CA 0.618 54.656 54.000 0.064 0.000 0.878 94 D CB 0.631 41.481 40.800 0.084 0.000 1.009 94 D HN 0.775 nan 8.370 nan 0.000 0.490 95 Q N 0.392 120.230 119.800 0.064 0.000 2.423 95 Q HA 0.594 4.934 4.340 0.000 0.000 0.278 95 Q C -1.082 174.927 176.000 0.014 0.000 1.097 95 Q CA -0.921 54.907 55.803 0.042 0.000 0.809 95 Q CB 3.355 32.131 28.738 0.063 0.000 1.391 95 Q HN -0.102 nan 8.270 nan 0.000 0.428 96 V N 2.505 122.412 119.914 -0.013 0.000 2.447 96 V HA 0.453 4.573 4.120 0.000 0.000 0.292 96 V C -1.157 174.910 176.094 -0.045 0.000 1.021 96 V CA -0.797 61.486 62.300 -0.028 0.000 0.850 96 V CB 1.635 33.439 31.823 -0.033 0.000 1.005 96 V HN 0.939 nan 8.190 nan 0.000 0.426 97 M N 7.733 127.302 119.600 -0.052 0.000 2.292 97 M HA 0.568 5.048 4.480 0.000 0.000 0.342 97 M C 0.307 176.576 176.300 -0.051 0.000 1.538 97 M CA 0.261 55.523 55.300 -0.062 0.000 1.163 97 M CB 0.359 32.912 32.600 -0.078 0.000 1.823 97 M HN 0.887 nan 8.290 nan 0.000 0.462 98 A N 5.205 127.997 122.820 -0.046 0.000 2.923 98 A HA 0.666 4.987 4.320 0.000 0.000 0.306 98 A C 0.707 178.274 177.584 -0.028 0.000 1.542 98 A CA -0.009 52.008 52.037 -0.033 0.000 1.225 98 A CB -0.769 18.216 19.000 -0.025 0.000 1.147 98 A HN 1.076 nan 8.150 nan 0.000 0.542 99 A N 2.611 125.413 122.820 -0.030 0.000 2.500 99 A HA 0.464 4.784 4.320 0.000 0.000 0.267 99 A C 0.377 177.950 177.584 -0.020 0.000 1.290 99 A CA -0.102 51.918 52.037 -0.027 0.000 0.928 99 A CB -0.166 18.813 19.000 -0.034 0.000 1.066 99 A HN 0.657 nan 8.150 nan 0.000 0.516 100 I N 0.487 121.049 120.570 -0.014 0.000 2.371 100 I HA 0.230 4.400 4.170 0.000 0.000 0.290 100 I C 0.267 176.380 176.117 -0.007 0.000 1.028 100 I CA -0.199 61.095 61.300 -0.010 0.000 1.345 100 I CB 1.593 39.589 38.000 -0.007 0.000 1.407 100 I HN 0.042 nan 8.210 nan 0.000 0.501 101 V N 6.612 126.521 119.914 -0.008 0.000 3.109 101 V HA 0.864 4.984 4.120 0.000 0.000 0.317 101 V C 0.668 176.756 176.094 -0.009 0.000 1.074 101 V CA 0.652 62.946 62.300 -0.010 0.000 1.033 101 V CB 1.359 33.175 31.823 -0.011 0.000 1.111 101 V HN 1.033 nan 8.190 nan 0.000 0.458 102 G N 2.469 111.261 108.800 -0.013 0.000 2.697 102 G HA2 0.005 3.965 3.960 0.000 0.000 0.240 102 G HA3 0.005 3.965 3.960 0.000 0.000 0.240 102 G C 0.916 175.805 174.900 -0.020 0.000 1.346 102 G CA 0.240 45.330 45.100 -0.016 0.000 0.887 102 G HN 2.050 nan 8.290 nan 0.000 0.569 103 A N -0.229 122.579 122.820 -0.021 0.000 1.917 103 A HA 0.362 4.683 4.320 0.000 0.000 0.219 103 A C 2.280 179.858 177.584 -0.011 0.000 1.182 103 A CA 2.866 54.890 52.037 -0.023 0.000 0.633 103 A CB -1.027 17.961 19.000 -0.020 0.000 0.819 103 A HN 2.640 nan 8.150 nan 0.000 0.448 104 A N -2.738 120.078 122.820 -0.006 0.000 2.409 104 A HA 0.440 4.760 4.320 0.000 0.000 0.246 104 A C 1.885 179.472 177.584 0.005 0.000 1.099 104 A CA 0.613 52.650 52.037 -0.001 0.000 0.789 104 A CB -0.662 18.336 19.000 -0.002 0.000 1.053 104 A HN 2.113 nan 8.150 nan 0.000 0.503 105 G N -1.309 107.497 108.800 0.011 0.000 2.284 105 G HA2 -0.255 3.705 3.960 0.000 0.000 0.261 105 G HA3 -0.255 3.705 3.960 0.000 0.000 0.261 105 G C 0.836 175.770 174.900 0.057 0.000 0.997 105 G CA 0.888 46.000 45.100 0.020 0.000 0.621 105 G HN 0.941 nan 8.290 nan 0.000 0.534 106 L N 0.585 121.846 121.223 0.063 0.000 1.988 106 L HA 0.288 4.628 4.340 0.000 0.000 0.207 106 L C 2.989 179.971 176.870 0.187 0.000 1.071 106 L CA 2.294 57.219 54.840 0.141 0.000 0.744 106 L CB -0.774 41.318 42.059 0.055 0.000 0.893 106 L HN 0.419 nan 8.230 nan 0.000 0.433 107 L N -0.866 120.409 121.223 0.086 0.000 2.093 107 L HA -0.138 4.202 4.340 0.000 0.000 0.208 107 L C -0.246 176.624 176.870 0.001 0.000 1.085 107 L CA 1.012 55.878 54.840 0.042 0.000 0.755 107 L CB -1.658 40.410 42.059 0.015 0.000 0.904 107 L HN 0.233 nan 8.230 nan 0.000 0.435 108 P HA -0.110 nan 4.420 nan 0.000 0.217 108 P C 1.551 178.827 177.300 -0.041 0.000 1.150 108 P CA 1.339 64.424 63.100 -0.023 0.000 0.832 108 P CB 0.012 31.703 31.700 -0.015 0.000 0.787 109 T N -0.309 114.236 114.554 -0.016 0.000 2.812 109 T HA -0.084 4.267 4.350 0.000 0.000 0.264 109 T C 1.622 176.194 174.700 -0.213 0.000 1.042 109 T CA 0.714 62.781 62.100 -0.056 0.000 1.140 109 T CB -0.848 68.058 68.868 0.063 0.000 0.870 109 T HN -0.012 nan 8.240 nan 0.000 0.445 110 L N 1.590 122.655 121.223 -0.265 0.000 2.131 110 L HA 0.130 4.470 4.340 0.000 0.000 0.210 110 L C 2.526 179.236 176.870 -0.266 0.000 1.092 110 L CA 1.480 56.040 54.840 -0.467 0.000 0.759 110 L CB -0.984 40.886 42.059 -0.315 0.000 0.903 110 L HN 0.216 nan 8.230 nan 0.000 0.435 111 A N -0.547 122.178 122.820 -0.157 0.000 1.902 111 A HA -0.102 4.218 4.320 0.000 0.000 0.217 111 A C 2.454 179.966 177.584 -0.121 0.000 1.181 111 A CA 1.725 53.692 52.037 -0.116 0.000 0.623 111 A CB -1.060 17.891 19.000 -0.082 0.000 0.818 111 A HN 0.540 nan 8.150 nan 0.000 0.443 112 A N -0.143 122.601 122.820 -0.126 0.000 1.898 112 A HA -0.036 4.284 4.320 0.000 0.000 0.216 112 A C 2.102 179.608 177.584 -0.130 0.000 1.181 112 A CA 1.430 53.401 52.037 -0.109 0.000 0.620 112 A CB -0.576 18.366 19.000 -0.096 0.000 0.819 112 A HN 0.492 nan 8.150 nan 0.000 0.442 113 I N -0.814 119.638 120.570 -0.197 0.000 2.226 113 I HA -0.231 3.939 4.170 0.000 0.000 0.245 113 I C 2.450 178.470 176.117 -0.162 0.000 1.100 113 I CA 0.989 62.163 61.300 -0.210 0.000 1.374 113 I CB -0.256 37.534 38.000 -0.351 0.000 1.057 113 I HN 0.153 nan 8.210 nan 0.000 0.413 114 R N 0.930 121.332 120.500 -0.162 0.000 2.237 114 R HA 0.020 4.361 4.340 0.000 0.000 0.219 114 R C 1.769 178.019 176.300 -0.084 0.000 1.080 114 R CA 1.070 57.100 56.100 -0.117 0.000 0.995 114 R CB -0.795 29.438 30.300 -0.111 0.000 0.875 114 R HN 0.346 nan 8.270 nan 0.000 0.462 115 A N -0.094 122.679 122.820 -0.080 0.000 2.337 115 A HA 0.336 4.656 4.320 0.000 0.000 0.227 115 A C 1.201 178.758 177.584 -0.045 0.000 1.259 115 A CA 0.479 52.482 52.037 -0.055 0.000 0.870 115 A CB -0.192 18.778 19.000 -0.051 0.000 0.927 115 A HN 0.321 nan 8.150 nan 0.000 0.497 116 G N 0.256 109.023 108.800 -0.054 0.000 2.258 116 G HA2 -0.308 3.652 3.960 0.000 0.000 0.274 116 G HA3 -0.308 3.652 3.960 0.000 0.000 0.274 116 G C 0.279 175.166 174.900 -0.022 0.000 1.021 116 G CA 0.991 46.068 45.100 -0.039 0.000 0.798 116 G HN 0.630 nan 8.290 nan 0.000 0.507 117 K N -0.357 120.025 120.400 -0.031 0.000 2.102 117 K HA 0.452 4.772 4.320 0.000 0.000 0.244 117 K C 0.440 177.035 176.600 -0.010 0.000 1.021 117 K CA -0.289 55.991 56.287 -0.012 0.000 0.913 117 K CB 0.527 33.017 32.500 -0.017 0.000 1.062 117 K HN 0.069 nan 8.250 nan 0.000 0.485 118 T N 1.894 116.457 114.554 0.015 0.000 2.761 118 T HA 0.272 4.623 4.350 0.000 0.000 0.296 118 T C 0.104 174.789 174.700 -0.025 0.000 0.934 118 T CA -0.206 61.903 62.100 0.015 0.000 1.091 118 T CB -0.123 68.787 68.868 0.071 0.000 0.896 118 T HN 0.257 nan 8.240 nan 0.000 0.515 119 I N 4.426 124.957 120.570 -0.064 0.000 2.355 119 I HA 0.229 4.399 4.170 0.000 0.000 0.288 119 I C -0.621 175.430 176.117 -0.110 0.000 0.999 119 I CA -0.913 60.338 61.300 -0.082 0.000 1.163 119 I CB 1.268 39.211 38.000 -0.094 0.000 1.316 119 I HN 0.262 nan 8.210 nan 0.000 0.454 120 L N 7.463 128.630 121.223 -0.093 0.000 2.401 120 L HA 0.193 4.533 4.340 0.000 0.000 0.283 120 L C -0.151 176.665 176.870 -0.091 0.000 1.151 120 L CA -0.193 54.583 54.840 -0.107 0.000 0.942 120 L CB 0.013 42.020 42.059 -0.087 0.000 1.283 120 L HN 0.459 nan 8.230 nan 0.000 0.442 121 L N 3.826 124.986 121.223 -0.106 0.000 2.433 121 L HA 0.336 4.676 4.340 0.000 0.000 0.284 121 L C 0.903 177.743 176.870 -0.050 0.000 1.120 121 L CA 0.387 55.183 54.840 -0.073 0.000 0.879 121 L CB 0.362 42.368 42.059 -0.088 0.000 1.232 121 L HN 0.662 nan 8.230 nan 0.000 0.454 122 A N 5.433 128.231 122.820 -0.037 0.000 2.701 122 A HA 0.352 4.673 4.320 0.000 0.000 0.297 122 A C -0.162 177.410 177.584 -0.021 0.000 1.197 122 A CA -0.498 51.521 52.037 -0.029 0.000 0.963 122 A CB -0.694 18.284 19.000 -0.036 0.000 1.175 122 A HN 0.731 nan 8.150 nan 0.000 0.531 123 N N -1.202 117.491 118.700 -0.012 0.000 2.264 123 N HA 0.262 5.002 4.740 0.000 0.000 0.288 123 N C -0.327 175.180 175.510 -0.004 0.000 1.094 123 N CA -0.603 52.442 53.050 -0.009 0.000 0.817 123 N CB 1.373 39.858 38.487 -0.004 0.000 1.604 123 N HN -0.024 nan 8.380 nan 0.000 0.473 124 K N 0.392 120.788 120.400 -0.006 0.000 2.186 124 K HA 0.004 4.325 4.320 0.000 0.000 0.202 124 K C 1.154 177.738 176.600 -0.026 0.000 1.052 124 K CA 0.611 56.899 56.287 0.002 0.000 0.965 124 K CB 0.182 32.688 32.500 0.012 0.000 0.746 124 K HN 0.516 nan 8.250 nan 0.000 0.457 125 E N 0.945 121.119 120.200 -0.042 0.000 2.086 125 E HA -0.211 4.139 4.350 0.000 0.000 0.200 125 E C 2.042 178.538 176.600 -0.174 0.000 1.012 125 E CA 1.279 57.629 56.400 -0.083 0.000 0.812 125 E CB -0.226 29.432 29.700 -0.070 0.000 0.743 125 E HN 0.144 nan 8.360 nan 0.000 0.453 126 S N 0.733 116.334 115.700 -0.166 0.000 2.369 126 S HA -0.182 4.288 4.470 0.000 0.000 0.225 126 S C 1.933 176.267 174.600 -0.443 0.000 1.043 126 S CA 1.249 59.239 58.200 -0.350 0.000 1.074 126 S CB -0.194 63.034 63.200 0.048 0.000 0.962 126 S HN 0.091 nan 8.310 nan 0.000 0.433 127 L N 0.714 121.822 121.223 -0.192 0.000 2.270 127 L HA 0.135 4.476 4.340 0.000 0.000 0.210 127 L C 2.201 179.051 176.870 -0.034 0.000 1.104 127 L CA 0.846 55.604 54.840 -0.137 0.000 0.804 127 L CB -0.907 41.129 42.059 -0.040 0.000 0.937 127 L HN 0.141 nan 8.230 nan 0.000 0.450 128 V N -0.542 119.360 119.914 -0.019 0.000 2.427 128 V HA -0.217 3.903 4.120 0.000 0.000 0.248 128 V C 2.436 178.523 176.094 -0.011 0.000 1.051 128 V CA 2.154 64.483 62.300 0.049 0.000 1.048 128 V CB -0.667 31.174 31.823 0.031 0.000 0.666 128 V HN 0.681 nan 8.190 nan 0.000 0.456 129 T N -4.684 109.791 114.554 -0.132 0.000 3.034 129 T HA -0.011 4.339 4.350 0.000 0.000 0.248 129 T C 1.132 175.666 174.700 -0.276 0.000 1.040 129 T CA 0.749 62.751 62.100 -0.164 0.000 1.107 129 T CB -0.209 68.561 68.868 -0.163 0.000 0.932 129 T HN 0.409 nan 8.240 nan 0.000 0.474 130 C N 2.200 121.219 119.300 -0.469 0.000 2.741 130 C HA 0.672 5.132 4.460 0.000 0.000 0.267 130 C C 2.414 176.993 174.990 -0.685 0.000 1.549 130 C CA -1.048 57.601 59.018 -0.614 0.000 1.772 130 C CB -0.942 26.204 27.740 -0.990 0.000 2.962 130 C HN 0.695 nan 8.230 nan 0.000 0.514 131 G N 1.726 110.089 108.800 -0.729 0.000 2.599 131 G HA2 -0.309 3.651 3.960 0.000 0.000 0.219 131 G HA3 -0.309 3.651 3.960 0.000 0.000 0.219 131 G C 1.717 175.718 174.900 -1.497 0.000 1.193 131 G CA 1.333 45.664 45.100 -1.282 0.000 0.778 131 G HN 0.596 nan 8.290 nan 0.000 0.589 132 R N 0.106 119.560 120.500 -1.742 0.000 2.073 132 R HA 0.035 4.375 4.340 0.000 0.000 0.234 132 R C 2.710 178.734 176.300 -0.460 0.000 1.134 132 R CA 1.375 56.798 56.100 -1.128 0.000 0.952 132 R CB -0.433 29.445 30.300 -0.703 0.000 0.850 132 R HN 0.421 nan 8.270 nan 0.000 0.433 133 L N -0.295 120.730 121.223 -0.329 0.000 2.012 133 L HA -0.180 4.160 4.340 0.000 0.000 0.210 133 L C 2.464 179.381 176.870 0.078 0.000 1.073 133 L CA 1.606 56.392 54.840 -0.090 0.000 0.748 133 L CB -0.525 41.510 42.059 -0.040 0.000 0.891 133 L HN 0.244 nan 8.230 nan 0.000 0.431 134 F N -1.195 118.597 119.950 -0.263 0.000 2.186 134 F HA -0.203 4.324 4.527 0.000 0.000 0.299 134 F C 2.601 178.295 175.800 -0.177 0.000 1.090 134 F CA 0.256 58.136 58.000 -0.201 0.000 1.307 134 F CB -0.020 38.862 39.000 -0.198 0.000 1.019 134 F HN 0.083 nan 8.300 nan 0.000 0.489 135 M N -0.346 119.238 119.600 -0.026 0.000 2.254 135 M HA -0.152 4.328 4.480 0.000 0.000 0.265 135 M C 1.389 177.682 176.300 -0.011 0.000 1.066 135 M CA 1.336 56.624 55.300 -0.021 0.000 1.123 135 M CB -1.030 31.571 32.600 0.001 0.000 1.388 135 M HN 0.030 nan 8.290 nan 0.000 0.425 136 D N 0.638 121.017 120.400 -0.034 0.000 2.117 136 D HA -0.016 4.624 4.640 0.000 0.000 0.198 136 D C 2.040 178.318 176.300 -0.038 0.000 0.982 136 D CA 1.524 55.513 54.000 -0.018 0.000 0.828 136 D CB -0.084 40.700 40.800 -0.027 0.000 0.967 136 D HN 0.286 nan 8.370 nan 0.000 0.464 137 A N 0.831 123.617 122.820 -0.057 0.000 1.902 137 A HA -0.139 4.182 4.320 0.000 0.000 0.217 137 A C 2.477 179.998 177.584 -0.105 0.000 1.181 137 A CA 2.081 54.061 52.037 -0.096 0.000 0.623 137 A CB -0.931 17.974 19.000 -0.160 0.000 0.818 137 A HN 0.224 nan 8.150 nan 0.000 0.443 138 V N -1.113 118.741 119.914 -0.101 0.000 2.407 138 V HA -0.257 3.863 4.120 0.000 0.000 0.248 138 V C 2.220 178.274 176.094 -0.067 0.000 1.055 138 V CA 2.594 64.841 62.300 -0.088 0.000 1.049 138 V CB -0.952 30.829 31.823 -0.069 0.000 0.662 138 V HN 0.593 nan 8.190 nan 0.000 0.455 139 K N 0.209 120.574 120.400 -0.057 0.000 2.026 139 K HA -0.282 4.039 4.320 0.000 0.000 0.208 139 K C 2.493 179.028 176.600 -0.108 0.000 1.048 139 K CA 2.122 58.353 56.287 -0.092 0.000 0.929 139 K CB -0.318 32.138 32.500 -0.073 0.000 0.713 139 K HN 0.699 nan 8.250 nan 0.000 0.439 140 Q N 0.104 119.857 119.800 -0.080 0.000 2.050 140 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 140 Q C 1.536 177.496 176.000 -0.067 0.000 0.980 140 Q CA 2.074 57.835 55.803 -0.071 0.000 0.840 140 Q CB 0.051 28.756 28.738 -0.056 0.000 0.898 140 Q HN 0.245 nan 8.270 nan 0.000 0.424 141 S N 0.004 115.662 115.700 -0.070 0.000 2.562 141 S HA 0.062 4.533 4.470 0.000 0.000 0.221 141 S C -0.060 174.508 174.600 -0.052 0.000 0.975 141 S CA 0.380 58.542 58.200 -0.063 0.000 0.918 141 S CB 0.218 63.371 63.200 -0.079 0.000 0.772 141 S HN 0.337 nan 8.310 nan 0.000 0.531 142 K N 0.459 120.826 120.400 -0.055 0.000 3.117 142 K HA -0.130 4.191 4.320 0.000 0.000 0.269 142 K C -0.039 176.553 176.600 -0.014 0.000 1.098 142 K CA 0.724 56.990 56.287 -0.034 0.000 0.785 142 K CB -2.349 30.137 32.500 -0.023 0.000 1.242 142 K HN 0.481 nan 8.250 nan 0.000 0.491 143 A N 0.435 123.235 122.820 -0.032 0.000 2.304 143 A HA 0.576 4.896 4.320 0.000 0.000 0.271 143 A C 0.063 177.640 177.584 -0.010 0.000 1.091 143 A CA -0.189 51.831 52.037 -0.029 0.000 0.812 143 A CB 0.772 19.730 19.000 -0.071 0.000 1.056 143 A HN 0.221 nan 8.150 nan 0.000 0.489 144 Q N 0.955 120.755 119.800 -0.000 0.000 2.347 144 Q HA 0.580 4.920 4.340 0.000 0.000 0.262 144 Q C -1.506 174.439 176.000 -0.091 0.000 0.980 144 Q CA 0.055 55.854 55.803 -0.006 0.000 0.867 144 Q CB 0.756 29.538 28.738 0.073 0.000 1.242 144 Q HN 0.605 nan 8.270 nan 0.000 0.453 145 L N 5.093 126.238 121.223 -0.131 0.000 2.312 145 L HA 0.488 4.828 4.340 0.000 0.000 0.281 145 L C -0.524 176.130 176.870 -0.361 0.000 1.070 145 L CA -0.629 54.094 54.840 -0.194 0.000 0.805 145 L CB 0.808 42.769 42.059 -0.163 0.000 1.174 145 L HN 0.586 nan 8.230 nan 0.000 0.434 146 L N 5.647 126.627 121.223 -0.404 0.000 2.442 146 L HA 0.366 4.706 4.340 0.000 0.000 0.261 146 L C -2.280 174.342 176.870 -0.413 0.000 1.000 146 L CA -1.818 52.632 54.840 -0.649 0.000 0.882 146 L CB 1.853 43.561 42.059 -0.585 0.000 1.207 146 L HN 0.348 nan 8.230 nan 0.000 0.443 147 P HA 0.009 nan 4.420 nan 0.000 0.267 147 P C 0.612 177.864 177.300 -0.079 0.000 1.209 147 P CA -0.003 63.004 63.100 -0.155 0.000 0.763 147 P CB 1.979 33.656 31.700 -0.040 0.000 0.816 148 V N 2.353 122.241 119.914 -0.042 0.000 2.825 148 V HA -0.066 4.054 4.120 0.000 0.000 0.246 148 V C 1.152 177.244 176.094 -0.004 0.000 1.068 148 V CA 0.859 63.148 62.300 -0.018 0.000 1.088 148 V CB -1.062 30.742 31.823 -0.032 0.000 0.733 148 V HN 0.528 nan 8.190 nan 0.000 0.468 149 D N -0.040 120.363 120.400 0.005 0.000 2.533 149 D HA -0.076 4.564 4.640 0.000 0.000 0.236 149 D C 1.557 177.808 176.300 -0.081 0.000 1.137 149 D CA 0.942 54.911 54.000 -0.052 0.000 0.867 149 D CB 1.040 41.846 40.800 0.010 0.000 1.170 149 D HN 0.067 nan 8.370 nan 0.000 0.474 150 S N 2.763 118.351 115.700 -0.187 0.000 2.378 150 S HA -0.324 4.147 4.470 0.000 0.000 0.229 150 S C 1.495 176.040 174.600 -0.091 0.000 1.052 150 S CA 2.049 60.150 58.200 -0.164 0.000 1.084 150 S CB -0.252 62.714 63.200 -0.391 0.000 0.950 150 S HN 0.632 nan 8.310 nan 0.000 0.440 151 E N 0.031 120.122 120.200 -0.182 0.000 2.031 151 E HA -0.096 4.255 4.350 0.000 0.000 0.193 151 E C 1.929 178.518 176.600 -0.018 0.000 0.994 151 E CA 1.805 58.131 56.400 -0.123 0.000 0.800 151 E CB -0.460 29.084 29.700 -0.260 0.000 0.752 151 E HN 0.775 nan 8.360 nan 0.000 0.447 152 H N -0.158 118.976 119.070 0.107 0.000 2.421 152 H HA -0.040 4.516 4.556 0.000 0.000 0.298 152 H C 1.969 177.449 175.328 0.253 0.000 1.087 152 H CA 1.006 57.207 56.048 0.255 0.000 1.330 152 H CB 0.075 29.950 29.762 0.188 0.000 1.388 152 H HN 0.110 nan 8.280 nan 0.000 0.526 153 N N 0.941 119.771 118.700 0.217 0.000 2.216 153 N HA -0.103 4.637 4.740 0.000 0.000 0.183 153 N C 2.000 177.578 175.510 0.114 0.000 1.017 153 N CA 0.957 54.089 53.050 0.136 0.000 0.861 153 N CB 0.027 38.546 38.487 0.054 0.000 0.986 153 N HN 0.360 nan 8.380 nan 0.000 0.428 154 A N 1.488 124.377 122.820 0.114 0.000 1.930 154 A HA -0.046 4.275 4.320 0.000 0.000 0.217 154 A C 2.180 179.800 177.584 0.060 0.000 1.175 154 A CA 0.695 52.794 52.037 0.104 0.000 0.627 154 A CB -0.369 18.730 19.000 0.166 0.000 0.815 154 A HN 0.261 nan 8.150 nan 0.000 0.443 155 I N -1.419 119.178 120.570 0.045 0.000 2.179 155 I HA -0.191 3.979 4.170 0.000 0.000 0.242 155 I C 2.328 178.382 176.117 -0.105 0.000 1.088 155 I CA 1.280 62.502 61.300 -0.130 0.000 1.357 155 I CB -1.501 36.272 38.000 -0.378 0.000 1.051 155 I HN 0.446 nan 8.210 nan 0.000 0.409 156 F N 2.138 122.064 119.950 -0.039 0.000 2.069 156 F HA -0.271 4.256 4.527 0.000 0.000 0.298 156 F C 2.718 178.526 175.800 0.014 0.000 1.113 156 F CA 1.836 59.866 58.000 0.049 0.000 1.214 156 F CB -0.352 38.714 39.000 0.110 0.000 0.978 156 F HN 0.133 nan 8.300 nan 0.000 0.474 157 Q N -0.762 119.107 119.800 0.116 0.000 2.291 157 Q HA -0.132 4.209 4.340 0.000 0.000 0.206 157 Q C 1.766 177.773 176.000 0.011 0.000 0.976 157 Q CA 1.402 57.227 55.803 0.037 0.000 0.875 157 Q CB -0.234 28.483 28.738 -0.034 0.000 0.927 157 Q HN 0.313 nan 8.270 nan 0.000 0.450 158 S N -0.066 115.627 115.700 -0.011 0.000 2.577 158 S HA 0.126 4.596 4.470 0.000 0.000 0.219 158 S C -0.050 174.578 174.600 0.047 0.000 0.962 158 S CA -0.136 58.079 58.200 0.024 0.000 0.921 158 S CB 0.301 63.512 63.200 0.018 0.000 0.789 158 S HN 0.059 nan 8.310 nan 0.000 0.497 159 L N 2.985 124.176 121.223 -0.055 0.000 2.352 159 L HA 0.580 4.920 4.340 0.000 0.000 0.269 159 L C -2.150 174.727 176.870 0.013 0.000 1.034 159 L CA -2.392 52.419 54.840 -0.048 0.000 0.806 159 L CB 0.447 42.392 42.059 -0.191 0.000 1.244 159 L HN -0.052 nan 8.230 nan 0.000 0.447 160 P HA 0.077 nan 4.420 nan 0.000 0.274 160 P C -0.014 177.330 177.300 0.074 0.000 1.237 160 P CA -0.366 62.793 63.100 0.100 0.000 0.793 160 P CB 0.874 32.664 31.700 0.151 0.000 0.977 161 Q N 2.157 122.027 119.800 0.117 0.000 2.133 161 Q HA -0.169 4.171 4.340 0.000 0.000 0.208 161 Q C -0.837 175.330 176.000 0.279 0.000 0.991 161 Q CA 2.895 58.830 55.803 0.220 0.000 0.867 161 Q CB -1.639 27.234 28.738 0.224 0.000 0.911 161 Q HN 0.413 nan 8.270 nan 0.000 0.417 162 P HA -0.134 nan 4.420 nan 0.000 0.219 162 P C 0.590 178.004 177.300 0.189 0.000 1.146 162 P CA 1.198 64.408 63.100 0.184 0.000 0.808 162 P CB 0.035 31.808 31.700 0.121 0.000 0.779 163 I N -1.188 119.465 120.570 0.139 0.000 2.400 163 I HA -0.170 4.000 4.170 0.000 0.000 0.248 163 I C 2.400 178.600 176.117 0.139 0.000 1.109 163 I CA 1.057 62.433 61.300 0.126 0.000 1.425 163 I CB -0.531 37.514 38.000 0.075 0.000 1.094 163 I HN -0.081 nan 8.210 nan 0.000 0.425 164 Q N 0.057 119.884 119.800 0.045 0.000 2.135 164 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 164 Q C 1.888 177.977 176.000 0.149 0.000 0.981 164 Q CA 1.270 57.046 55.803 -0.044 0.000 0.856 164 Q CB -0.152 28.410 28.738 -0.294 0.000 0.902 164 Q HN 0.600 nan 8.270 nan 0.000 0.425 165 H N -0.418 118.831 119.070 0.297 0.000 2.551 165 H HA 0.121 4.677 4.556 0.000 0.000 0.266 165 H C 0.305 175.770 175.328 0.228 0.000 0.977 165 H CA 0.620 56.858 56.048 0.316 0.000 1.163 165 H CB 0.548 30.476 29.762 0.276 0.000 1.381 165 H HN 0.220 nan 8.280 nan 0.000 0.581 166 N N 0.873 119.752 118.700 0.298 0.000 2.588 166 N HA 0.023 4.763 4.740 0.000 0.000 0.298 166 N C -0.589 175.073 175.510 0.252 0.000 1.718 166 N CA -0.241 52.974 53.050 0.274 0.000 0.888 166 N CB 1.119 39.807 38.487 0.334 0.000 1.389 166 N HN 0.031 nan 8.380 nan 0.000 0.491 167 L N 1.001 122.346 121.223 0.204 0.000 2.601 167 L HA 0.110 4.450 4.340 0.000 0.000 0.277 167 L C 1.505 178.459 176.870 0.141 0.000 1.219 167 L CA 1.573 56.517 54.840 0.174 0.000 0.915 167 L CB -0.228 41.917 42.059 0.143 0.000 1.160 167 L HN 0.667 nan 8.230 nan 0.000 0.494 168 G N 3.301 112.183 108.800 0.136 0.000 2.267 168 G HA2 -0.419 3.541 3.960 0.000 0.000 0.257 168 G HA3 -0.419 3.541 3.960 0.000 0.000 0.257 168 G C 0.737 175.757 174.900 0.200 0.000 0.998 168 G CA 0.735 45.914 45.100 0.133 0.000 0.620 168 G HN 0.699 nan 8.290 nan 0.000 0.529 169 Y N 1.393 121.740 120.300 0.079 0.000 2.422 169 Y HA 0.693 5.243 4.550 0.000 0.000 0.291 169 Y C 2.018 177.962 175.900 0.074 0.000 1.144 169 Y CA 1.299 59.443 58.100 0.075 0.000 1.208 169 Y CB -0.349 38.152 38.460 0.069 0.000 1.195 169 Y HN 0.673 nan 8.280 nan 0.000 0.535 170 A N 1.502 124.355 122.820 0.055 0.000 2.507 170 A HA 0.012 4.332 4.320 0.000 0.000 0.235 170 A C -0.098 177.447 177.584 -0.065 0.000 1.070 170 A CA 0.311 52.328 52.037 -0.033 0.000 0.768 170 A CB -0.424 18.630 19.000 0.089 0.000 1.011 170 A HN 0.512 nan 8.150 nan 0.000 0.502 171 D N 1.428 121.779 120.400 -0.082 0.000 2.225 171 D HA 0.299 4.939 4.640 0.000 0.000 0.248 171 D C 0.913 177.194 176.300 -0.031 0.000 1.096 171 D CA -0.348 53.614 54.000 -0.063 0.000 0.863 171 D CB 0.868 41.624 40.800 -0.073 0.000 1.156 171 D HN 0.461 nan 8.370 nan 0.000 0.450 172 L N 3.067 124.270 121.223 -0.034 0.000 2.005 172 L HA -0.104 4.236 4.340 0.000 0.000 0.207 172 L C 2.478 179.317 176.870 -0.051 0.000 1.072 172 L CA 0.891 55.702 54.840 -0.049 0.000 0.744 172 L CB -0.362 41.655 42.059 -0.070 0.000 0.895 172 L HN 0.603 nan 8.230 nan 0.000 0.433 173 E N -0.193 119.979 120.200 -0.045 0.000 2.070 173 E HA -0.274 4.077 4.350 0.000 0.000 0.197 173 E C 2.205 178.795 176.600 -0.016 0.000 1.004 173 E CA 1.249 57.629 56.400 -0.034 0.000 0.805 173 E CB 0.124 29.806 29.700 -0.030 0.000 0.744 173 E HN 0.373 nan 8.360 nan 0.000 0.451 174 Q N 0.152 119.943 119.800 -0.015 0.000 2.291 174 Q HA -0.105 4.235 4.340 0.000 0.000 0.206 174 Q C 0.749 176.758 176.000 0.014 0.000 0.976 174 Q CA 1.061 56.863 55.803 -0.002 0.000 0.875 174 Q CB -0.253 28.480 28.738 -0.008 0.000 0.927 174 Q HN 0.294 nan 8.270 nan 0.000 0.450 175 N N -0.778 117.931 118.700 0.015 0.000 2.279 175 N HA 0.210 4.951 4.740 0.000 0.000 0.226 175 N C 0.402 175.956 175.510 0.073 0.000 1.126 175 N CA 0.539 53.615 53.050 0.044 0.000 0.846 175 N CB 0.853 39.367 38.487 0.045 0.000 1.050 175 N HN 0.280 nan 8.380 nan 0.000 0.502 176 G N -0.343 108.488 108.800 0.052 0.000 2.168 176 G HA2 -0.268 3.692 3.960 0.000 0.000 0.257 176 G HA3 -0.268 3.692 3.960 0.000 0.000 0.257 176 G C -0.117 174.809 174.900 0.043 0.000 0.997 176 G CA 0.199 45.352 45.100 0.089 0.000 0.708 176 G HN 0.213 nan 8.290 nan 0.000 0.520 177 V N 1.056 120.901 119.914 -0.115 0.000 2.407 177 V HA 0.423 4.544 4.120 0.000 0.000 0.278 177 V C 1.632 177.607 176.094 -0.199 0.000 1.037 177 V CA 0.060 62.159 62.300 -0.336 0.000 0.900 177 V CB 1.490 33.080 31.823 -0.387 0.000 0.983 177 V HN 0.787 nan 8.190 nan 0.000 0.459 178 V N 2.365 122.166 119.914 -0.189 0.000 2.825 178 V HA 0.314 4.434 4.120 0.000 0.000 0.246 178 V C 0.647 176.665 176.094 -0.126 0.000 1.068 178 V CA 1.201 63.431 62.300 -0.116 0.000 1.088 178 V CB 0.360 32.139 31.823 -0.073 0.000 0.733 178 V HN 0.932 nan 8.190 nan 0.000 0.468 179 S N -0.879 114.718 115.700 -0.171 0.000 2.611 179 S HA 0.666 5.136 4.470 0.000 0.000 0.270 179 S C -1.437 173.052 174.600 -0.185 0.000 1.131 179 S CA -0.712 57.399 58.200 -0.149 0.000 0.826 179 S CB 1.315 64.456 63.200 -0.098 0.000 1.095 179 S HN 0.178 nan 8.310 nan 0.000 0.461 180 I N 1.465 121.939 120.570 -0.160 0.000 2.321 180 I HA 0.437 4.607 4.170 0.000 0.000 0.291 180 I C -0.946 175.111 176.117 -0.101 0.000 0.998 180 I CA -0.446 60.748 61.300 -0.178 0.000 1.227 180 I CB 1.241 39.121 38.000 -0.199 0.000 1.368 180 I HN 0.572 nan 8.210 nan 0.000 0.466 181 L N 7.549 128.716 121.223 -0.093 0.000 2.288 181 L HA 0.328 4.668 4.340 0.000 0.000 0.283 181 L C -0.456 176.408 176.870 -0.010 0.000 1.072 181 L CA -0.254 54.559 54.840 -0.045 0.000 0.862 181 L CB 0.561 42.584 42.059 -0.059 0.000 1.245 181 L HN 0.387 nan 8.230 nan 0.000 0.432 182 L N 4.108 125.344 121.223 0.021 0.000 2.315 182 L HA 0.447 4.787 4.340 0.000 0.000 0.283 182 L C 0.602 177.503 176.870 0.053 0.000 1.089 182 L CA 0.300 55.164 54.840 0.040 0.000 0.833 182 L CB 0.626 42.729 42.059 0.074 0.000 1.170 182 L HN 0.718 nan 8.230 nan 0.000 0.442 183 T N 1.801 116.394 114.554 0.066 0.000 2.929 183 T HA 0.936 5.286 4.350 0.000 0.000 0.284 183 T C 0.019 174.762 174.700 0.072 0.000 1.014 183 T CA -0.358 61.809 62.100 0.111 0.000 1.051 183 T CB 1.770 70.758 68.868 0.200 0.000 1.028 183 T HN 0.877 nan 8.240 nan 0.000 0.485 184 G N -0.225 108.616 108.800 0.069 0.000 2.718 184 G HA2 0.464 4.424 3.960 0.000 0.000 0.295 184 G HA3 0.464 4.424 3.960 0.000 0.000 0.295 184 G C 0.556 175.460 174.900 0.008 0.000 1.421 184 G CA -0.210 44.892 45.100 0.004 0.000 0.902 184 G HN 0.931 nan 8.290 nan 0.000 0.501 185 S N -0.326 115.365 115.700 -0.013 0.000 2.399 185 S HA 0.241 4.711 4.470 0.000 0.000 0.231 185 S C 2.041 176.624 174.600 -0.028 0.000 1.022 185 S CA 1.532 59.717 58.200 -0.024 0.000 0.983 185 S CB -0.202 62.996 63.200 -0.003 0.000 0.803 185 S HN 2.688 nan 8.310 nan 0.000 0.480 186 G N 0.403 109.166 108.800 -0.062 0.000 2.175 186 G HA2 0.228 4.189 3.960 0.000 0.000 0.244 186 G HA3 0.228 4.189 3.960 0.000 0.000 0.244 186 G C 1.207 176.158 174.900 0.085 0.000 0.982 186 G CA 0.284 45.355 45.100 -0.050 0.000 0.641 186 G HN 1.905 nan 8.290 nan 0.000 0.527 187 G N -0.135 108.677 108.800 0.020 0.000 2.796 187 G HA2 0.128 4.088 3.960 0.000 0.000 0.226 187 G HA3 0.128 4.088 3.960 0.000 0.000 0.226 187 G C -0.654 174.199 174.900 -0.079 0.000 1.381 187 G CA 0.415 45.502 45.100 -0.021 0.000 0.867 187 G HN 0.941 nan 8.290 nan 0.000 0.552 188 P HA 0.101 nan 4.420 nan 0.000 0.231 188 P C 1.061 178.275 177.300 -0.142 0.000 1.168 188 P CA 1.119 64.033 63.100 -0.310 0.000 0.779 188 P CB -0.005 31.376 31.700 -0.532 0.000 0.844 189 F N -0.401 119.559 119.950 0.016 0.000 2.668 189 F HA 0.367 4.894 4.527 0.000 0.000 0.297 189 F C 2.433 178.242 175.800 0.015 0.000 1.124 189 F CA -0.844 57.141 58.000 -0.026 0.000 1.353 189 F CB -0.123 38.814 39.000 -0.105 0.000 0.992 189 F HN -0.214 nan 8.300 nan 0.000 0.524 190 R N 1.099 121.726 120.500 0.212 0.000 2.105 190 R HA -0.157 4.183 4.340 0.000 0.000 0.239 190 R C 1.590 177.963 176.300 0.121 0.000 1.135 190 R CA 1.656 57.877 56.100 0.202 0.000 0.967 190 R CB 0.077 30.473 30.300 0.161 0.000 0.861 190 R HN 0.194 nan 8.270 nan 0.000 0.442 191 E N -0.390 119.868 120.200 0.098 0.000 2.431 191 E HA 0.047 4.397 4.350 0.000 0.000 0.200 191 E C 0.066 176.689 176.600 0.038 0.000 0.995 191 E CA 0.194 56.629 56.400 0.058 0.000 0.915 191 E CB 0.473 30.201 29.700 0.048 0.000 0.930 191 E HN 0.201 nan 8.360 nan 0.000 0.496 192 T N 4.151 118.736 114.554 0.052 0.000 2.923 192 T HA 0.029 4.379 4.350 0.000 0.000 0.304 192 T C -2.353 172.324 174.700 -0.039 0.000 1.044 192 T CA -0.504 61.593 62.100 -0.005 0.000 1.141 192 T CB 0.281 69.118 68.868 -0.053 0.000 1.023 192 T HN -0.078 nan 8.240 nan 0.000 0.533 193 P HA 0.131 nan 4.420 nan 0.000 0.268 193 P C 0.718 177.978 177.300 -0.067 0.000 1.205 193 P CA -0.461 62.611 63.100 -0.047 0.000 0.771 193 P CB 0.455 32.130 31.700 -0.042 0.000 0.858 194 L N 3.070 124.258 121.223 -0.057 0.000 2.081 194 L HA -0.192 4.148 4.340 0.000 0.000 0.212 194 L C 2.224 179.059 176.870 -0.058 0.000 1.080 194 L CA 1.893 56.696 54.840 -0.061 0.000 0.754 194 L CB -0.995 41.035 42.059 -0.048 0.000 0.893 194 L HN 0.395 nan 8.230 nan 0.000 0.433 195 R N -0.479 119.991 120.500 -0.050 0.000 2.159 195 R HA -0.154 4.186 4.340 0.000 0.000 0.237 195 R C 1.331 177.596 176.300 -0.058 0.000 1.131 195 R CA 1.303 57.377 56.100 -0.044 0.000 0.982 195 R CB -0.394 29.885 30.300 -0.035 0.000 0.868 195 R HN 0.396 nan 8.270 nan 0.000 0.453 196 D N 0.200 120.549 120.400 -0.085 0.000 2.348 196 D HA 0.012 4.652 4.640 0.000 0.000 0.211 196 D C 1.721 177.910 176.300 -0.185 0.000 0.998 196 D CA 0.405 54.334 54.000 -0.118 0.000 0.873 196 D CB 0.077 40.800 40.800 -0.129 0.000 0.925 196 D HN 0.159 nan 8.370 nan 0.000 0.524 197 L N 0.749 121.865 121.223 -0.178 0.000 2.042 197 L HA -0.159 4.182 4.340 0.000 0.000 0.210 197 L C 2.400 179.232 176.870 -0.063 0.000 1.076 197 L CA 1.199 55.914 54.840 -0.209 0.000 0.749 197 L CB -0.544 41.493 42.059 -0.036 0.000 0.893 197 L HN 0.020 nan 8.230 nan 0.000 0.432 198 A N -0.104 122.709 122.820 -0.012 0.000 2.076 198 A HA -0.192 4.128 4.320 0.000 0.000 0.220 198 A C 2.144 179.750 177.584 0.037 0.000 1.160 198 A CA 2.141 54.196 52.037 0.030 0.000 0.653 198 A CB -0.735 18.270 19.000 0.008 0.000 0.801 198 A HN 0.558 nan 8.150 nan 0.000 0.455 199 T N -4.064 110.478 114.554 -0.020 0.000 3.085 199 T HA 0.395 4.746 4.350 0.000 0.000 0.264 199 T C 0.522 175.208 174.700 -0.022 0.000 1.019 199 T CA -0.425 61.674 62.100 -0.002 0.000 0.910 199 T CB -0.234 68.621 68.868 -0.023 0.000 1.059 199 T HN 0.112 nan 8.240 nan 0.000 0.542 200 M N 4.069 123.599 119.600 -0.117 0.000 2.245 200 M HA 0.244 4.724 4.480 0.000 0.000 0.344 200 M C 0.920 177.296 176.300 0.127 0.000 1.170 200 M CA 0.235 55.423 55.300 -0.185 0.000 1.135 200 M CB 0.533 32.676 32.600 -0.762 0.000 1.574 200 M HN 0.467 nan 8.290 nan 0.000 0.452 201 T N 0.350 114.993 114.554 0.147 0.000 2.881 201 T HA 0.413 4.763 4.350 0.000 0.000 0.278 201 T C -2.104 172.754 174.700 0.263 0.000 0.982 201 T CA -1.706 60.501 62.100 0.179 0.000 0.989 201 T CB 1.227 70.135 68.868 0.066 0.000 1.058 201 T HN 0.325 nan 8.240 nan 0.000 0.529 202 P HA -0.047 nan 4.420 nan 0.000 0.215 202 P C 0.970 178.322 177.300 0.087 0.000 1.157 202 P CA 0.985 64.039 63.100 -0.077 0.000 0.868 202 P CB -0.032 31.452 31.700 -0.360 0.000 0.788 203 D N -0.979 119.444 120.400 0.038 0.000 2.123 203 D HA -0.174 4.466 4.640 0.000 0.000 0.196 203 D C 2.085 178.424 176.300 0.065 0.000 0.992 203 D CA 1.176 55.197 54.000 0.036 0.000 0.833 203 D CB -0.541 40.266 40.800 0.012 0.000 0.954 203 D HN 0.299 nan 8.370 nan 0.000 0.455 204 Q N -0.039 119.834 119.800 0.122 0.000 2.079 204 Q HA -0.038 4.302 4.340 0.000 0.000 0.200 204 Q C 2.202 178.305 176.000 0.172 0.000 0.974 204 Q CA 1.351 57.260 55.803 0.176 0.000 0.840 204 Q CB -0.107 28.778 28.738 0.244 0.000 0.898 204 Q HN 0.238 nan 8.270 nan 0.000 0.430 205 A N 0.233 123.219 122.820 0.277 0.000 1.930 205 A HA -0.139 4.182 4.320 0.000 0.000 0.217 205 A C 1.910 179.512 177.584 0.030 0.000 1.175 205 A CA 0.950 53.055 52.037 0.114 0.000 0.627 205 A CB -0.460 18.825 19.000 0.475 0.000 0.815 205 A HN 0.481 nan 8.150 nan 0.000 0.443 206 C N -0.079 119.286 119.300 0.108 0.000 2.454 206 C HA 0.285 4.746 4.460 0.000 0.000 0.321 206 C C 1.123 176.104 174.990 -0.016 0.000 1.299 206 C CA -0.524 58.564 59.018 0.116 0.000 1.683 206 C CB -2.208 25.605 27.740 0.120 0.000 1.772 206 C HN 0.413 nan 8.230 nan 0.000 0.596 207 R N 1.894 122.341 120.500 -0.088 0.000 2.196 207 R HA 0.344 4.684 4.340 0.000 0.000 0.340 207 R C -0.567 175.644 176.300 -0.148 0.000 1.043 207 R CA 0.040 56.028 56.100 -0.186 0.000 0.883 207 R CB 0.048 30.282 30.300 -0.111 0.000 1.078 207 R HN 0.710 nan 8.270 nan 0.000 0.462 208 H N 2.610 121.662 119.070 -0.029 0.000 2.771 208 H HA 0.432 4.989 4.556 0.000 0.000 0.361 208 H C -2.350 172.977 175.328 -0.001 0.000 1.108 208 H CA -2.005 54.033 56.048 -0.017 0.000 1.201 208 H CB 1.287 31.055 29.762 0.011 0.000 1.681 208 H HN 0.337 nan 8.280 nan 0.000 0.534 209 P HA 0.054 nan 4.420 nan 0.000 0.212 209 P C 0.683 178.032 177.300 0.081 0.000 1.163 209 P CA 0.225 63.363 63.100 0.063 0.000 0.892 209 P CB 0.370 32.080 31.700 0.015 0.000 0.766 210 N N 0.022 118.770 118.700 0.080 0.000 2.008 210 N HA -0.131 4.609 4.740 0.000 0.000 0.190 210 N C 0.324 175.823 175.510 -0.019 0.000 1.098 210 N CA 1.050 54.103 53.050 0.005 0.000 0.894 210 N CB -1.320 37.235 38.487 0.113 0.000 1.056 210 N HN 0.150 nan 8.380 nan 0.000 0.432 211 W N 1.411 122.690 121.300 -0.035 0.000 2.202 211 W HA 0.243 4.904 4.660 0.001 0.000 0.332 211 W C 0.675 177.136 176.519 -0.098 0.000 1.263 211 W CA -0.600 56.700 57.345 -0.075 0.000 1.223 211 W CB 0.086 29.468 29.460 -0.130 0.000 1.128 211 W HN 0.154 nan 8.180 nan 0.000 0.573 212 S N 3.899 119.691 115.700 0.154 0.000 2.891 212 S HA 0.417 4.887 4.470 0.000 0.000 0.186 212 S C -0.017 174.610 174.600 0.044 0.000 1.401 212 S CA -0.984 57.303 58.200 0.144 0.000 1.035 212 S CB -0.767 62.531 63.200 0.163 0.000 1.293 212 S HN 0.473 nan 8.310 nan 0.000 0.493 213 M N 0.868 120.373 119.600 -0.159 0.000 2.219 213 M HA 0.702 5.183 4.480 0.000 0.000 0.280 213 M C 0.678 176.951 176.300 -0.045 0.000 1.189 213 M CA -0.524 54.712 55.300 -0.105 0.000 1.010 213 M CB -0.295 32.201 32.600 -0.173 0.000 1.422 213 M HN 0.344 nan 8.290 nan 0.000 0.504 214 G N 0.206 109.000 108.800 -0.009 0.000 2.653 214 G HA2 0.239 4.200 3.960 0.000 0.000 0.265 214 G HA3 0.239 4.200 3.960 0.000 0.000 0.265 214 G C 0.494 175.434 174.900 0.068 0.000 1.237 214 G CA -0.644 44.480 45.100 0.041 0.000 0.946 214 G HN 0.860 nan 8.290 nan 0.000 0.522 215 R N -0.679 119.873 120.500 0.087 0.000 2.092 215 R HA -0.022 4.318 4.340 0.000 0.000 0.231 215 R C 2.516 178.881 176.300 0.107 0.000 1.119 215 R CA 0.913 57.080 56.100 0.111 0.000 0.970 215 R CB -0.121 30.234 30.300 0.091 0.000 0.864 215 R HN 0.353 nan 8.270 nan 0.000 0.440 216 K N 1.204 121.650 120.400 0.077 0.000 2.057 216 K HA -0.120 4.200 4.320 0.000 0.000 0.207 216 K C 1.827 178.462 176.600 0.058 0.000 1.049 216 K CA 1.354 57.686 56.287 0.075 0.000 0.931 216 K CB -0.015 32.514 32.500 0.048 0.000 0.714 216 K HN 0.099 nan 8.250 nan 0.000 0.440 217 I N 1.065 121.647 120.570 0.019 0.000 2.546 217 I HA -0.128 4.043 4.170 0.000 0.000 0.255 217 I C 2.106 178.212 176.117 -0.019 0.000 1.163 217 I CA 0.839 62.126 61.300 -0.022 0.000 1.457 217 I CB -1.100 36.856 38.000 -0.073 0.000 1.092 217 I HN 0.019 nan 8.210 nan 0.000 0.434 218 S N 0.857 116.567 115.700 0.017 0.000 2.383 218 S HA -0.081 4.389 4.470 0.000 0.000 0.227 218 S C 2.255 176.919 174.600 0.107 0.000 1.026 218 S CA 0.928 59.164 58.200 0.062 0.000 0.981 218 S CB -0.213 63.118 63.200 0.218 0.000 0.818 218 S HN 0.252 nan 8.310 nan 0.000 0.472 219 V N 2.414 122.424 119.914 0.160 0.000 2.358 219 V HA -0.148 3.973 4.120 0.000 0.000 0.246 219 V C 1.985 178.182 176.094 0.171 0.000 1.047 219 V CA 1.636 64.080 62.300 0.240 0.000 1.035 219 V CB -0.688 31.324 31.823 0.315 0.000 0.658 219 V HN 0.347 nan 8.190 nan 0.000 0.452 220 D N -0.228 120.229 120.400 0.095 0.000 2.218 220 D HA -0.138 4.502 4.640 0.000 0.000 0.204 220 D C 2.362 178.686 176.300 0.041 0.000 0.976 220 D CA 1.667 55.697 54.000 0.050 0.000 0.853 220 D CB -0.136 40.672 40.800 0.013 0.000 0.939 220 D HN 0.435 nan 8.370 nan 0.000 0.481 221 S N -0.482 115.235 115.700 0.028 0.000 2.436 221 S HA 0.019 4.489 4.470 0.000 0.000 0.228 221 S C 1.910 176.545 174.600 0.059 0.000 1.014 221 S CA 0.959 59.159 58.200 0.000 0.000 0.950 221 S CB 0.078 63.255 63.200 -0.037 0.000 0.784 221 S HN 0.225 nan 8.310 nan 0.000 0.504 222 A N 0.741 123.632 122.820 0.117 0.000 1.970 222 A HA 0.020 4.340 4.320 0.000 0.000 0.216 222 A C 2.290 180.170 177.584 0.494 0.000 1.170 222 A CA 1.798 53.946 52.037 0.186 0.000 0.645 222 A CB -1.015 18.021 19.000 0.061 0.000 0.816 222 A HN 0.707 nan 8.150 nan 0.000 0.447 223 T N -5.187 109.598 114.554 0.384 0.000 3.057 223 T HA 0.253 4.603 4.350 0.000 0.000 0.254 223 T C 0.849 175.732 174.700 0.305 0.000 1.094 223 T CA 0.734 63.019 62.100 0.308 0.000 1.088 223 T CB -0.308 68.570 68.868 0.016 0.000 0.934 223 T HN 0.386 nan 8.240 nan 0.000 0.497 224 M N -0.985 118.710 119.600 0.159 0.000 2.879 224 M HA -0.186 4.294 4.480 0.000 0.000 0.210 224 M C 0.974 177.273 176.300 -0.001 0.000 0.550 224 M CA 0.615 55.909 55.300 -0.010 0.000 0.732 224 M CB -1.417 31.038 32.600 -0.242 0.000 2.662 224 M HN 0.423 nan 8.290 nan 0.000 0.516 225 M N 0.624 120.235 119.600 0.020 0.000 2.254 225 M HA -0.060 4.420 4.480 0.000 0.000 0.265 225 M C 1.411 177.710 176.300 -0.002 0.000 1.066 225 M CA 2.461 57.764 55.300 0.004 0.000 1.123 225 M CB -0.477 32.123 32.600 -0.001 0.000 1.388 225 M HN 0.459 nan 8.290 nan 0.000 0.425 226 N N -0.259 118.433 118.700 -0.014 0.000 2.069 226 N HA -0.248 4.492 4.740 0.000 0.000 0.191 226 N C 1.678 177.168 175.510 -0.033 0.000 1.031 226 N CA 1.430 54.459 53.050 -0.035 0.000 0.852 226 N CB -0.036 38.409 38.487 -0.070 0.000 1.018 226 N HN 0.207 nan 8.380 nan 0.000 0.423 227 K N 0.575 120.949 120.400 -0.043 0.000 2.148 227 K HA 0.018 4.338 4.320 0.000 0.000 0.204 227 K C 1.834 178.454 176.600 0.033 0.000 1.050 227 K CA 1.102 57.373 56.287 -0.027 0.000 0.942 227 K CB -0.850 31.613 32.500 -0.063 0.000 0.724 227 K HN 0.327 nan 8.250 nan 0.000 0.446 228 G N 0.484 109.293 108.800 0.014 0.000 2.418 228 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 228 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 228 G C 1.450 176.423 174.900 0.122 0.000 1.158 228 G CA 0.865 45.983 45.100 0.031 0.000 0.771 228 G HN 0.281 nan 8.290 nan 0.000 0.545 229 L N 0.032 121.309 121.223 0.091 0.000 2.093 229 L HA 0.005 4.345 4.340 0.000 0.000 0.208 229 L C 2.784 179.752 176.870 0.163 0.000 1.085 229 L CA 0.994 55.904 54.840 0.116 0.000 0.755 229 L CB -0.372 41.727 42.059 0.067 0.000 0.904 229 L HN 0.282 nan 8.230 nan 0.000 0.435 230 E N -0.868 119.420 120.200 0.146 0.000 2.274 230 E HA -0.229 4.122 4.350 0.000 0.000 0.194 230 E C 1.858 178.638 176.600 0.299 0.000 0.996 230 E CA 0.865 57.395 56.400 0.217 0.000 0.840 230 E CB -0.027 29.664 29.700 -0.016 0.000 0.772 230 E HN 0.477 nan 8.360 nan 0.000 0.491 231 Y N 1.222 121.570 120.300 0.080 0.000 2.184 231 Y HA -0.151 4.400 4.550 0.000 0.000 0.290 231 Y C 1.927 177.802 175.900 -0.041 0.000 1.129 231 Y CA 1.292 59.401 58.100 0.015 0.000 1.144 231 Y CB -0.066 38.374 38.460 -0.033 0.000 0.995 231 Y HN -0.102 nan 8.280 nan 0.000 0.513 232 I N 0.558 121.234 120.570 0.176 0.000 2.127 232 I HA -0.341 3.830 4.170 0.000 0.000 0.241 232 I C 2.282 178.452 176.117 0.088 0.000 1.075 232 I CA 1.993 63.390 61.300 0.162 0.000 1.334 232 I CB -0.495 37.714 38.000 0.349 0.000 1.040 232 I HN 0.332 nan 8.210 nan 0.000 0.405 233 E N 0.921 121.201 120.200 0.133 0.000 2.038 233 E HA -0.259 4.091 4.350 0.000 0.000 0.195 233 E C 2.363 178.879 176.600 -0.141 0.000 1.000 233 E CA 1.430 57.855 56.400 0.041 0.000 0.803 233 E CB -0.290 29.386 29.700 -0.039 0.000 0.750 233 E HN 0.541 nan 8.360 nan 0.000 0.448 234 A N 1.652 124.420 122.820 -0.087 0.000 1.892 234 A HA -0.249 4.071 4.320 0.000 0.000 0.218 234 A C 2.095 179.614 177.584 -0.108 0.000 1.188 234 A CA 1.632 53.670 52.037 0.002 0.000 0.631 234 A CB -0.541 18.603 19.000 0.240 0.000 0.822 234 A HN 0.102 nan 8.150 nan 0.000 0.447 235 R N -1.812 118.455 120.500 -0.388 0.000 2.091 235 R HA -0.220 4.120 4.340 0.000 0.000 0.238 235 R C 2.114 178.244 176.300 -0.283 0.000 1.136 235 R CA 1.858 57.632 56.100 -0.543 0.000 0.959 235 R CB -0.378 29.168 30.300 -1.258 0.000 0.856 235 R HN 0.805 nan 8.270 nan 0.000 0.437 236 W N 0.312 121.553 121.300 -0.099 0.000 2.407 236 W HA -0.126 4.534 4.660 0.000 0.000 0.305 236 W C 2.101 178.534 176.519 -0.142 0.000 1.196 236 W CA -0.220 57.110 57.345 -0.024 0.000 1.311 236 W CB -0.370 29.096 29.460 0.010 0.000 1.135 236 W HN 0.073 nan 8.180 nan 0.000 0.514 237 L N -0.701 120.475 121.223 -0.078 0.000 2.046 237 L HA -0.102 4.238 4.340 0.000 0.000 0.208 237 L C 1.471 178.038 176.870 -0.505 0.000 1.077 237 L CA 1.957 56.532 54.840 -0.442 0.000 0.747 237 L CB -0.752 40.749 42.059 -0.929 0.000 0.896 237 L HN -0.037 nan 8.230 nan 0.000 0.432 238 F N -0.944 119.007 119.950 0.001 0.000 2.695 238 F HA 0.233 4.761 4.527 0.001 0.000 0.303 238 F C 1.065 176.852 175.800 -0.022 0.000 1.091 238 F CA 0.146 58.141 58.000 -0.008 0.000 1.300 238 F CB -0.471 38.505 39.000 -0.040 0.000 1.071 238 F HN 0.175 nan 8.300 nan 0.000 0.578 239 N N 1.132 119.888 118.700 0.094 0.000 2.727 239 N HA -0.185 4.555 4.740 0.000 0.000 0.251 239 N C -0.610 174.896 175.510 -0.007 0.000 1.040 239 N CA 0.016 53.099 53.050 0.054 0.000 0.712 239 N CB -0.614 37.912 38.487 0.065 0.000 0.912 239 N HN 0.278 nan 8.380 nan 0.000 0.545 240 A N 0.731 123.509 122.820 -0.071 0.000 2.317 240 A HA 0.634 4.954 4.320 0.000 0.000 0.327 240 A C 0.535 177.987 177.584 -0.219 0.000 1.178 240 A CA 0.043 52.003 52.037 -0.127 0.000 0.817 240 A CB 1.241 20.165 19.000 -0.127 0.000 1.189 240 A HN 0.544 nan 8.150 nan 0.000 0.489 241 S N 1.458 117.064 115.700 -0.157 0.000 2.661 241 S HA 0.530 5.000 4.470 0.000 0.000 0.265 241 S C 1.401 175.902 174.600 -0.165 0.000 1.225 241 S CA 0.000 58.112 58.200 -0.147 0.000 0.986 241 S CB 0.850 64.005 63.200 -0.076 0.000 1.008 241 S HN 1.646 nan 8.310 nan 0.000 0.565 242 A N 1.201 123.960 122.820 -0.101 0.000 1.902 242 A HA -0.047 4.274 4.320 0.000 0.000 0.217 242 A C 2.367 179.950 177.584 -0.001 0.000 1.181 242 A CA 1.961 53.984 52.037 -0.025 0.000 0.623 242 A CB -1.659 17.360 19.000 0.032 0.000 0.818 242 A HN 1.294 nan 8.150 nan 0.000 0.443 243 S N -0.906 114.784 115.700 -0.018 0.000 2.515 243 S HA -0.081 4.389 4.470 0.000 0.000 0.231 243 S C 1.396 175.977 174.600 -0.032 0.000 0.987 243 S CA 1.031 59.223 58.200 -0.014 0.000 0.936 243 S CB -0.242 62.949 63.200 -0.015 0.000 0.766 243 S HN 0.679 nan 8.310 nan 0.000 0.528 244 Q N 0.129 119.894 119.800 -0.059 0.000 2.246 244 Q HA 0.345 4.686 4.340 0.000 0.000 0.202 244 Q C -0.574 175.376 176.000 -0.083 0.000 0.883 244 Q CA 0.077 55.833 55.803 -0.079 0.000 0.952 244 Q CB 0.247 28.928 28.738 -0.095 0.000 1.078 244 Q HN 0.465 nan 8.270 nan 0.000 0.493 245 M N 0.693 120.265 119.600 -0.047 0.000 2.393 245 M HA 0.405 4.885 4.480 0.000 0.000 0.316 245 M C -0.923 175.411 176.300 0.058 0.000 1.087 245 M CA -0.150 55.146 55.300 -0.006 0.000 0.937 245 M CB 1.943 34.549 32.600 0.011 0.000 1.668 245 M HN -0.047 nan 8.290 nan 0.000 0.438 246 E N 1.863 122.092 120.200 0.048 0.000 2.263 246 E HA 0.558 4.908 4.350 0.000 0.000 0.268 246 E C -1.339 175.299 176.600 0.064 0.000 0.884 246 E CA -0.666 55.761 56.400 0.045 0.000 0.766 246 E CB 3.080 32.779 29.700 -0.001 0.000 1.196 246 E HN 0.337 nan 8.360 nan 0.000 0.416 247 V N 4.625 124.583 119.914 0.073 0.000 2.398 247 V HA 0.456 4.576 4.120 0.000 0.000 0.286 247 V C -0.238 175.885 176.094 0.049 0.000 1.026 247 V CA -0.545 61.795 62.300 0.067 0.000 0.868 247 V CB 1.033 32.896 31.823 0.067 0.000 0.982 247 V HN 0.535 nan 8.190 nan 0.000 0.443 248 L N 4.966 126.227 121.223 0.062 0.000 2.381 248 L HA 0.608 4.948 4.340 0.000 0.000 0.268 248 L C -0.992 175.950 176.870 0.120 0.000 0.997 248 L CA -0.826 54.073 54.840 0.098 0.000 0.818 248 L CB 2.423 44.565 42.059 0.137 0.000 1.310 248 L HN 0.428 nan 8.230 nan 0.000 0.416 249 I N 1.886 122.529 120.570 0.123 0.000 2.342 249 I HA 0.201 4.371 4.170 0.000 0.000 0.291 249 I C -0.296 175.933 176.117 0.186 0.000 1.010 249 I CA 0.071 61.430 61.300 0.099 0.000 1.308 249 I CB 0.660 38.697 38.000 0.061 0.000 1.400 249 I HN 0.385 nan 8.210 nan 0.000 0.488 250 H N 7.782 126.862 119.070 0.017 0.000 2.917 250 H HA 0.434 4.991 4.556 0.000 0.000 0.279 250 H C -2.445 172.837 175.328 -0.077 0.000 1.211 250 H CA -2.321 53.667 56.048 -0.101 0.000 1.534 250 H CB 1.378 31.124 29.762 -0.027 0.000 1.581 250 H HN 0.277 nan 8.280 nan 0.000 0.510 251 P HA -0.167 nan 4.420 nan 0.000 0.217 251 P C 0.827 177.935 177.300 -0.319 0.000 1.148 251 P CA 1.248 64.219 63.100 -0.216 0.000 0.828 251 P CB 0.443 32.068 31.700 -0.125 0.000 0.783 252 Q N -1.430 118.016 119.800 -0.589 0.000 2.432 252 Q HA 0.111 4.452 4.340 0.000 0.000 0.205 252 Q C 0.858 176.626 176.000 -0.386 0.000 0.945 252 Q CA 0.416 55.953 55.803 -0.442 0.000 0.924 252 Q CB -0.739 27.795 28.738 -0.339 0.000 1.016 252 Q HN -0.006 nan 8.270 nan 0.000 0.503 253 S N -0.968 114.413 115.700 -0.532 0.000 3.477 253 S HA -0.176 4.295 4.470 0.000 0.000 0.357 253 S C 0.980 175.682 174.600 0.170 0.000 1.083 253 S CA 0.578 58.782 58.200 0.006 0.000 1.042 253 S CB -1.639 61.685 63.200 0.206 0.000 0.911 253 S HN 0.291 nan 8.310 nan 0.000 0.490 254 V N -0.141 119.870 119.914 0.162 0.000 2.379 254 V HA 0.106 4.226 4.120 0.000 0.000 0.243 254 V C 1.229 177.301 176.094 -0.038 0.000 1.035 254 V CA 1.176 63.519 62.300 0.071 0.000 1.035 254 V CB -0.094 31.771 31.823 0.070 0.000 0.673 254 V HN 0.590 nan 8.190 nan 0.000 0.457 255 I N 0.515 121.204 120.570 0.199 0.000 2.496 255 I HA 0.101 4.271 4.170 0.000 0.000 0.285 255 I C 1.235 177.464 176.117 0.186 0.000 1.080 255 I CA -0.048 61.273 61.300 0.035 0.000 1.404 255 I CB 0.827 38.813 38.000 -0.023 0.000 1.403 255 I HN 0.292 nan 8.210 nan 0.000 0.539 256 H N 3.385 122.559 119.070 0.173 0.000 2.563 256 H HA 0.358 4.915 4.556 0.001 0.000 0.264 256 H C 0.080 175.468 175.328 0.099 0.000 0.957 256 H CA -0.080 56.067 56.048 0.164 0.000 1.173 256 H CB 0.589 30.448 29.762 0.163 0.000 1.420 256 H HN 0.583 nan 8.280 nan 0.000 0.551 257 S N -1.064 114.744 115.700 0.181 0.000 2.708 257 S HA 0.319 4.789 4.470 0.000 0.000 0.274 257 S C -1.139 173.485 174.600 0.041 0.000 0.927 257 S CA -0.760 57.494 58.200 0.090 0.000 1.002 257 S CB 0.751 63.985 63.200 0.056 0.000 1.265 257 S HN 0.135 nan 8.310 nan 0.000 0.457 258 M N 0.693 120.288 119.600 -0.009 0.000 2.843 258 M HA 0.740 5.220 4.480 0.000 0.000 0.273 258 M C -1.633 174.615 176.300 -0.086 0.000 1.286 258 M CA -0.919 54.361 55.300 -0.033 0.000 0.807 258 M CB 1.924 34.501 32.600 -0.038 0.000 1.684 258 M HN 0.345 nan 8.290 nan 0.000 0.458 259 V N 1.089 120.956 119.914 -0.078 0.000 2.569 259 V HA 0.473 4.593 4.120 0.000 0.000 0.301 259 V C -0.792 175.221 176.094 -0.137 0.000 1.044 259 V CA -0.600 61.595 62.300 -0.175 0.000 0.874 259 V CB 1.974 33.644 31.823 -0.256 0.000 1.002 259 V HN 0.734 nan 8.190 nan 0.000 0.424 260 R N 3.457 123.846 120.500 -0.185 0.000 2.265 260 R HA 0.512 4.852 4.340 0.000 0.000 0.314 260 R C -1.353 174.842 176.300 -0.174 0.000 1.053 260 R CA -0.202 55.839 56.100 -0.098 0.000 0.931 260 R CB 0.676 30.923 30.300 -0.089 0.000 1.024 260 R HN 0.669 nan 8.270 nan 0.000 0.457 261 Y N 1.271 121.537 120.300 -0.057 0.000 2.519 261 Y HA 0.066 4.617 4.550 0.001 0.000 0.324 261 Y C 1.672 177.548 175.900 -0.039 0.000 1.214 261 Y CA -0.381 57.691 58.100 -0.047 0.000 1.260 261 Y CB 1.153 39.587 38.460 -0.043 0.000 1.311 261 Y HN 0.569 nan 8.280 nan 0.000 0.505 262 Q N 0.437 120.333 119.800 0.160 0.000 2.096 262 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 262 Q C 0.785 176.818 176.000 0.055 0.000 0.982 262 Q CA 2.097 57.945 55.803 0.074 0.000 0.850 262 Q CB -0.097 28.680 28.738 0.065 0.000 0.901 262 Q HN 0.872 nan 8.270 nan 0.000 0.422 263 D N -2.486 117.951 120.400 0.061 0.000 2.349 263 D HA 0.070 4.710 4.640 0.000 0.000 0.224 263 D C 0.987 177.296 176.300 0.015 0.000 1.029 263 D CA 0.846 54.859 54.000 0.022 0.000 0.879 263 D CB 0.266 41.066 40.800 -0.000 0.000 0.906 263 D HN 0.376 nan 8.370 nan 0.000 0.528 264 G N -0.808 108.011 108.800 0.033 0.000 2.213 264 G HA2 -0.257 3.703 3.960 0.000 0.000 0.226 264 G HA3 -0.257 3.703 3.960 0.000 0.000 0.226 264 G C 0.412 175.323 174.900 0.019 0.000 0.992 264 G CA 0.024 45.133 45.100 0.015 0.000 0.632 264 G HN 0.376 nan 8.290 nan 0.000 0.511 265 S N -0.148 115.570 115.700 0.030 0.000 2.562 265 S HA 0.503 4.973 4.470 0.000 0.000 0.281 265 S C 0.254 174.912 174.600 0.096 0.000 1.333 265 S CA 0.106 58.315 58.200 0.014 0.000 1.052 265 S CB 2.027 65.179 63.200 -0.079 0.000 0.884 265 S HN 0.799 nan 8.310 nan 0.000 0.506 266 V N 4.537 124.482 119.914 0.051 0.000 2.483 266 V HA 0.373 4.493 4.120 0.000 0.000 0.297 266 V C -0.804 175.325 176.094 0.058 0.000 1.027 266 V CA -0.738 61.602 62.300 0.067 0.000 0.855 266 V CB 1.456 33.267 31.823 -0.020 0.000 0.995 266 V HN 0.565 nan 8.190 nan 0.000 0.424 267 L N 4.358 125.657 121.223 0.127 0.000 2.309 267 L HA 0.926 5.266 4.340 0.000 0.000 0.282 267 L C 0.292 177.192 176.870 0.051 0.000 1.036 267 L CA 0.048 54.938 54.840 0.083 0.000 0.806 267 L CB 1.504 43.649 42.059 0.142 0.000 1.220 267 L HN 0.833 nan 8.230 nan 0.000 0.429 268 A N 2.947 125.786 122.820 0.032 0.000 2.566 268 A HA 0.755 5.075 4.320 0.000 0.000 0.292 268 A C -1.381 176.227 177.584 0.039 0.000 1.112 268 A CA -0.512 51.542 52.037 0.028 0.000 0.707 268 A CB 1.974 20.985 19.000 0.018 0.000 1.302 268 A HN 0.511 nan 8.150 nan 0.000 0.409 269 Q N 1.039 120.866 119.800 0.045 0.000 2.330 269 Q HA 0.625 4.965 4.340 0.000 0.000 0.269 269 Q C -2.063 173.931 176.000 -0.011 0.000 1.022 269 Q CA -0.426 55.407 55.803 0.050 0.000 0.796 269 Q CB 1.386 30.172 28.738 0.080 0.000 1.271 269 Q HN 0.620 nan 8.270 nan 0.000 0.450 270 L N 1.709 122.912 121.223 -0.034 0.000 2.303 270 L HA 0.971 5.311 4.340 0.000 0.000 0.266 270 L C 0.474 177.236 176.870 -0.180 0.000 1.011 270 L CA -0.302 54.431 54.840 -0.180 0.000 0.818 270 L CB 2.166 44.224 42.059 -0.000 0.000 1.326 270 L HN 0.804 nan 8.230 nan 0.000 0.435 271 G N -0.578 108.032 108.800 -0.317 0.000 2.320 271 G HA2 0.326 4.286 3.960 0.000 0.000 0.296 271 G HA3 0.326 4.286 3.960 0.000 0.000 0.296 271 G C -1.650 173.227 174.900 -0.038 0.000 1.306 271 G CA -0.710 44.342 45.100 -0.079 0.000 0.836 271 G HN 0.296 nan 8.290 nan 0.000 0.517 272 E N -0.052 120.136 120.200 -0.020 0.000 2.349 272 E HA 0.328 4.678 4.350 0.000 0.000 0.262 272 E C -2.090 174.378 176.600 -0.221 0.000 1.088 272 E CA -1.430 54.898 56.400 -0.121 0.000 0.899 272 E CB 1.550 31.171 29.700 -0.133 0.000 1.044 272 E HN 0.062 nan 8.360 nan 0.000 0.420 273 P HA 0.108 nan 4.420 nan 0.000 0.225 273 P C -0.931 175.759 177.300 -1.016 0.000 1.768 273 P CA 0.303 62.564 63.100 -1.399 0.000 0.943 273 P CB -0.035 30.807 31.700 -1.429 0.000 1.936 274 D N 0.930 121.019 120.400 -0.519 0.000 2.549 274 D HA 0.173 4.814 4.640 0.000 0.000 0.251 274 D C 1.063 177.361 176.300 -0.002 0.000 1.153 274 D CA -0.454 53.431 54.000 -0.192 0.000 0.861 274 D CB 1.225 41.952 40.800 -0.123 0.000 1.207 274 D HN -0.184 nan 8.370 nan 0.000 0.543 275 M N 2.709 122.384 119.600 0.125 0.000 2.446 275 M HA -0.030 4.450 4.480 0.000 0.000 0.263 275 M C 1.652 177.995 176.300 0.072 0.000 1.066 275 M CA 0.872 56.268 55.300 0.161 0.000 1.087 275 M CB -0.551 32.140 32.600 0.152 0.000 1.406 275 M HN 0.417 nan 8.290 nan 0.000 0.459 276 R N -0.838 119.680 120.500 0.029 0.000 2.193 276 R HA -0.092 4.248 4.340 0.000 0.000 0.229 276 R C 2.084 178.393 176.300 0.015 0.000 1.110 276 R CA 1.475 57.572 56.100 -0.004 0.000 0.988 276 R CB -0.469 29.805 30.300 -0.044 0.000 0.871 276 R HN 0.360 nan 8.270 nan 0.000 0.458 277 T N 1.284 115.866 114.554 0.046 0.000 2.668 277 T HA -0.057 4.293 4.350 0.000 0.000 0.262 277 T C -1.047 173.729 174.700 0.127 0.000 1.045 277 T CA 1.193 63.343 62.100 0.083 0.000 1.152 277 T CB -0.823 68.104 68.868 0.099 0.000 0.864 277 T HN 0.239 nan 8.240 nan 0.000 0.419 278 P HA 0.024 nan 4.420 nan 0.000 0.217 278 P C 1.533 178.909 177.300 0.127 0.000 1.150 278 P CA 1.024 64.206 63.100 0.137 0.000 0.832 278 P CB -0.216 31.542 31.700 0.097 0.000 0.787 279 I N 0.416 121.024 120.570 0.064 0.000 2.142 279 I HA -0.238 3.932 4.170 0.000 0.000 0.240 279 I C 2.653 178.769 176.117 -0.002 0.000 1.078 279 I CA 1.681 62.985 61.300 0.007 0.000 1.343 279 I CB -0.903 37.081 38.000 -0.028 0.000 1.046 279 I HN -0.088 nan 8.210 nan 0.000 0.405 280 A N 0.017 122.848 122.820 0.017 0.000 1.933 280 A HA -0.308 4.012 4.320 0.000 0.000 0.218 280 A C 2.161 179.796 177.584 0.084 0.000 1.175 280 A CA 2.178 54.227 52.037 0.020 0.000 0.628 280 A CB -1.062 17.956 19.000 0.030 0.000 0.814 280 A HN 0.622 nan 8.150 nan 0.000 0.444 281 H N 0.639 119.755 119.070 0.076 0.000 2.321 281 H HA -0.138 4.419 4.556 0.000 0.000 0.300 281 H C 2.289 177.707 175.328 0.150 0.000 1.087 281 H CA 2.986 59.115 56.048 0.135 0.000 1.319 281 H CB -0.413 29.433 29.762 0.140 0.000 1.379 281 H HN 0.488 nan 8.280 nan 0.000 0.501 282 T N -1.790 112.736 114.554 -0.047 0.000 2.821 282 T HA -0.163 4.187 4.350 0.000 0.000 0.267 282 T C 2.174 176.859 174.700 -0.025 0.000 1.046 282 T CA 1.545 63.570 62.100 -0.126 0.000 1.139 282 T CB -0.374 68.438 68.868 -0.094 0.000 0.871 282 T HN 0.360 nan 8.240 nan 0.000 0.454 283 M N 1.151 120.747 119.600 -0.007 0.000 2.117 283 M HA 0.092 4.573 4.480 0.000 0.000 0.262 283 M C 2.824 179.296 176.300 0.286 0.000 1.065 283 M CA 1.888 57.222 55.300 0.057 0.000 1.114 283 M CB -0.385 32.073 32.600 -0.237 0.000 1.361 283 M HN 0.511 nan 8.290 nan 0.000 0.408 284 A N -1.115 121.834 122.820 0.215 0.000 2.095 284 A HA -0.043 4.277 4.320 0.000 0.000 0.212 284 A C 0.487 178.149 177.584 0.130 0.000 1.162 284 A CA -0.408 51.740 52.037 0.184 0.000 0.753 284 A CB -0.602 18.466 19.000 0.114 0.000 0.840 284 A HN 0.625 nan 8.150 nan 0.000 0.468 285 W N 2.709 123.939 121.300 -0.116 0.000 2.560 285 W HA 0.015 4.676 4.660 0.000 0.000 0.335 285 W C -1.651 174.873 176.519 0.008 0.000 1.147 285 W CA 0.058 57.338 57.345 -0.109 0.000 1.277 285 W CB 0.638 29.984 29.460 -0.189 0.000 1.152 285 W HN 0.156 nan 8.180 nan 0.000 0.561 286 P HA 0.020 nan 4.420 nan 0.000 0.256 286 P C -0.541 176.651 177.300 -0.180 0.000 1.384 286 P CA 0.461 63.134 63.100 -0.712 0.000 0.879 286 P CB 0.104 31.288 31.700 -0.860 0.000 1.403 287 N N 0.732 119.384 118.700 -0.080 0.000 2.725 287 N HA 0.389 5.129 4.740 0.000 0.000 0.312 287 N C 0.284 175.818 175.510 0.040 0.000 1.295 287 N CA -0.516 52.527 53.050 -0.012 0.000 0.914 287 N CB 1.158 39.631 38.487 -0.023 0.000 1.177 287 N HN -0.088 nan 8.380 nan 0.000 0.601 288 R N -0.184 120.339 120.500 0.038 0.000 2.854 288 R HA 0.695 5.035 4.340 0.000 0.000 0.271 288 R C -1.067 175.241 176.300 0.013 0.000 0.994 288 R CA -0.785 55.351 56.100 0.060 0.000 0.945 288 R CB 1.742 32.094 30.300 0.087 0.000 1.194 288 R HN 0.277 nan 8.270 nan 0.000 0.476 289 V N 1.255 121.189 119.914 0.033 0.000 3.049 289 V HA 0.225 4.345 4.120 0.000 0.000 0.309 289 V C -0.591 175.532 176.094 0.048 0.000 1.148 289 V CA -1.025 61.278 62.300 0.005 0.000 0.990 289 V CB 2.885 34.719 31.823 0.017 0.000 1.039 289 V HN 0.779 nan 8.190 nan 0.000 0.430 290 N N 1.550 120.287 118.700 0.060 0.000 2.513 290 N HA 0.124 4.865 4.740 0.000 0.000 0.268 290 N C 0.744 176.253 175.510 -0.002 0.000 1.180 290 N CA 0.838 53.923 53.050 0.058 0.000 0.948 290 N CB 1.322 39.873 38.487 0.108 0.000 1.083 290 N HN 0.711 nan 8.380 nan 0.000 0.455 291 S N 1.492 117.145 115.700 -0.078 0.000 2.603 291 S HA 0.280 4.750 4.470 0.000 0.000 0.232 291 S C 1.314 175.669 174.600 -0.407 0.000 1.016 291 S CA 0.112 58.188 58.200 -0.206 0.000 0.976 291 S CB -0.138 63.011 63.200 -0.086 0.000 0.921 291 S HN 0.963 nan 8.310 nan 0.000 0.516 292 G N 0.979 109.594 108.800 -0.307 0.000 2.184 292 G HA2 -0.258 3.702 3.960 0.000 0.000 0.264 292 G HA3 -0.258 3.702 3.960 0.000 0.000 0.264 292 G C 0.078 174.943 174.900 -0.059 0.000 0.975 292 G CA 0.174 45.167 45.100 -0.178 0.000 0.642 292 G HN 0.716 nan 8.290 nan 0.000 0.536 293 V N 2.210 122.085 119.914 -0.064 0.000 2.530 293 V HA 0.392 4.512 4.120 0.000 0.000 0.282 293 V C 1.090 177.177 176.094 -0.012 0.000 1.048 293 V CA 0.068 62.348 62.300 -0.034 0.000 0.997 293 V CB 1.358 33.163 31.823 -0.031 0.000 0.987 293 V HN 0.624 nan 8.190 nan 0.000 0.477 294 K N 6.907 127.298 120.400 -0.015 0.000 2.326 294 K HA 0.366 4.687 4.320 0.000 0.000 0.275 294 K C -2.412 174.181 176.600 -0.012 0.000 1.018 294 K CA -1.214 55.068 56.287 -0.007 0.000 0.962 294 K CB 0.131 32.622 32.500 -0.014 0.000 0.953 294 K HN 0.416 nan 8.250 nan 0.000 0.475 295 P HA -0.065 nan 4.420 nan 0.000 0.268 295 P C -0.531 176.753 177.300 -0.026 0.000 1.205 295 P CA -0.528 62.578 63.100 0.010 0.000 0.771 295 P CB 0.482 32.204 31.700 0.037 0.000 0.858 296 L N 3.065 124.253 121.223 -0.058 0.000 2.513 296 L HA 0.099 4.439 4.340 0.000 0.000 0.272 296 L C 0.190 176.949 176.870 -0.185 0.000 1.187 296 L CA 0.534 55.259 54.840 -0.192 0.000 0.895 296 L CB -0.661 41.195 42.059 -0.338 0.000 1.147 296 L HN 0.266 nan 8.230 nan 0.000 0.483 297 D N 4.363 124.652 120.400 -0.184 0.000 2.428 297 D HA 0.076 4.716 4.640 0.000 0.000 0.221 297 D C 0.755 176.977 176.300 -0.131 0.000 1.123 297 D CA -0.123 53.831 54.000 -0.078 0.000 0.869 297 D CB 0.227 41.001 40.800 -0.042 0.000 1.032 297 D HN 0.485 nan 8.370 nan 0.000 0.506 298 F N 1.261 121.209 119.950 -0.003 0.000 2.494 298 F HA -0.089 4.438 4.527 0.001 0.000 0.298 298 F C 2.377 178.177 175.800 -0.001 0.000 1.106 298 F CA 0.377 58.377 58.000 -0.001 0.000 1.452 298 F CB -0.005 38.996 39.000 0.002 0.000 1.085 298 F HN 0.448 nan 8.300 nan 0.000 0.569 299 C N -0.308 119.069 119.300 0.128 0.000 2.626 299 C HA 0.081 4.541 4.460 0.000 0.000 0.266 299 C C 1.354 176.363 174.990 0.031 0.000 1.317 299 C CA 0.021 59.086 59.018 0.078 0.000 1.716 299 C CB -1.396 26.383 27.740 0.065 0.000 1.819 299 C HN 0.233 nan 8.230 nan 0.000 0.578 300 K N 0.364 120.764 120.400 0.000 0.000 3.084 300 K HA 0.342 4.663 4.320 0.000 0.000 0.210 300 K C -1.017 175.555 176.600 -0.048 0.000 1.137 300 K CA -0.242 56.031 56.287 -0.023 0.000 1.010 300 K CB 0.527 33.008 32.500 -0.032 0.000 0.806 300 K HN 0.102 nan 8.250 nan 0.000 0.460 301 L N 0.275 121.477 121.223 -0.035 0.000 2.333 301 L HA 0.419 4.760 4.340 0.000 0.000 0.269 301 L C 0.301 177.157 176.870 -0.023 0.000 1.010 301 L CA -0.483 54.328 54.840 -0.048 0.000 0.818 301 L CB 1.899 43.927 42.059 -0.051 0.000 1.306 301 L HN 0.001 nan 8.230 nan 0.000 0.430 302 S N 0.619 116.298 115.700 -0.035 0.000 2.617 302 S HA 0.658 5.128 4.470 0.000 0.000 0.269 302 S C 0.002 174.594 174.600 -0.013 0.000 1.292 302 S CA -0.511 57.673 58.200 -0.028 0.000 1.010 302 S CB 1.196 64.368 63.200 -0.047 0.000 0.944 302 S HN 0.756 nan 8.310 nan 0.000 0.536 303 A N 2.299 125.117 122.820 -0.004 0.000 2.546 303 A HA 0.274 4.595 4.320 0.000 0.000 0.243 303 A C -0.001 177.580 177.584 -0.005 0.000 1.063 303 A CA -0.108 51.936 52.037 0.011 0.000 0.757 303 A CB -0.457 18.550 19.000 0.013 0.000 0.991 303 A HN 0.765 nan 8.150 nan 0.000 0.503 304 L N 3.397 124.632 121.223 0.020 0.000 2.313 304 L HA 0.394 4.734 4.340 0.000 0.000 0.282 304 L C 0.894 177.670 176.870 -0.157 0.000 1.092 304 L CA -0.226 54.607 54.840 -0.012 0.000 0.831 304 L CB 0.469 42.564 42.059 0.060 0.000 1.159 304 L HN 0.926 nan 8.230 nan 0.000 0.442 305 T N -0.711 113.665 114.554 -0.296 0.000 2.926 305 T HA 0.795 5.146 4.350 0.000 0.000 0.289 305 T C -0.641 173.680 174.700 -0.632 0.000 1.054 305 T CA -0.674 61.255 62.100 -0.285 0.000 1.015 305 T CB 1.957 70.775 68.868 -0.082 0.000 1.167 305 T HN 0.197 nan 8.240 nan 0.000 0.526 306 F N -0.570 119.446 119.950 0.110 0.000 2.643 306 F HA 0.856 5.383 4.527 0.000 0.000 0.314 306 F C 0.015 175.852 175.800 0.060 0.000 1.096 306 F CA -0.904 57.151 58.000 0.092 0.000 0.953 306 F CB 2.260 41.283 39.000 0.039 0.000 1.345 306 F HN 1.105 nan 8.300 nan 0.000 0.468 307 A N 0.559 123.527 122.820 0.246 0.000 2.597 307 A HA 0.822 5.143 4.320 0.000 0.000 0.292 307 A C -1.822 175.825 177.584 0.105 0.000 1.057 307 A CA -0.520 51.602 52.037 0.142 0.000 0.674 307 A CB 0.803 19.867 19.000 0.107 0.000 1.278 307 A HN 1.332 nan 8.150 nan 0.000 0.416 308 A N 2.309 125.164 122.820 0.059 0.000 2.331 308 A HA 0.751 5.071 4.320 0.000 0.000 0.283 308 A C -2.091 175.500 177.584 0.011 0.000 1.142 308 A CA -1.308 50.739 52.037 0.017 0.000 0.812 308 A CB -0.364 18.623 19.000 -0.021 0.000 1.074 308 A HN 0.628 nan 8.150 nan 0.000 0.497 309 P HA 0.182 nan 4.420 nan 0.000 0.275 309 P C -1.161 176.120 177.300 -0.032 0.000 1.228 309 P CA -0.108 63.029 63.100 0.061 0.000 0.786 309 P CB 0.942 32.657 31.700 0.024 0.000 0.927 310 D N 1.296 121.768 120.400 0.120 0.000 2.329 310 D HA 0.096 4.737 4.640 0.000 0.000 0.232 310 D C 0.731 177.092 176.300 0.102 0.000 1.088 310 D CA -0.626 53.360 54.000 -0.023 0.000 0.835 310 D CB 0.306 41.108 40.800 0.002 0.000 1.078 310 D HN 0.303 nan 8.370 nan 0.000 0.495 311 Y N 1.561 121.914 120.300 0.090 0.000 2.333 311 Y HA -0.163 4.388 4.550 0.000 0.000 0.290 311 Y C 1.536 177.451 175.900 0.026 0.000 1.144 311 Y CA 0.155 58.297 58.100 0.069 0.000 1.228 311 Y CB 0.300 38.777 38.460 0.028 0.000 0.985 311 Y HN 0.391 nan 8.280 nan 0.000 0.542 312 D N -0.041 120.436 120.400 0.127 0.000 2.178 312 D HA -0.137 4.503 4.640 0.000 0.000 0.202 312 D C 2.053 178.343 176.300 -0.017 0.000 0.974 312 D CA 0.979 55.006 54.000 0.045 0.000 0.841 312 D CB -0.196 40.611 40.800 0.012 0.000 0.953 312 D HN 0.296 nan 8.370 nan 0.000 0.478 313 R N -0.653 119.802 120.500 -0.076 0.000 2.140 313 R HA -0.024 4.316 4.340 0.000 0.000 0.213 313 R C 0.191 176.233 176.300 -0.430 0.000 1.059 313 R CA 0.569 56.486 56.100 -0.304 0.000 1.000 313 R CB 0.210 30.221 30.300 -0.482 0.000 0.910 313 R HN 0.153 nan 8.270 nan 0.000 0.455 314 Y N 0.581 120.955 120.300 0.123 0.000 2.495 314 Y HA 0.340 4.890 4.550 0.000 0.000 0.362 314 Y C -1.819 174.128 175.900 0.079 0.000 0.956 314 Y CA -2.250 55.916 58.100 0.111 0.000 1.127 314 Y CB 1.524 40.062 38.460 0.128 0.000 1.173 314 Y HN 0.121 nan 8.280 nan 0.000 0.639 315 P HA -0.200 nan 4.420 nan 0.000 0.219 315 P C 1.277 178.569 177.300 -0.014 0.000 1.146 315 P CA 1.397 64.518 63.100 0.036 0.000 0.808 315 P CB 0.342 32.037 31.700 -0.009 0.000 0.779 316 C N -0.764 118.539 119.300 0.006 0.000 2.425 316 C HA -0.098 4.362 4.460 0.000 0.000 0.277 316 C C 2.801 177.766 174.990 -0.041 0.000 1.280 316 C CA 0.520 59.523 59.018 -0.025 0.000 1.744 316 C CB -2.046 25.684 27.740 -0.017 0.000 1.989 316 C HN 0.188 nan 8.230 nan 0.000 0.491 317 L N 1.757 122.975 121.223 -0.008 0.000 1.994 317 L HA -0.120 4.221 4.340 0.000 0.000 0.208 317 L C 2.435 179.157 176.870 -0.247 0.000 1.071 317 L CA 2.169 56.964 54.840 -0.075 0.000 0.745 317 L CB -0.822 41.255 42.059 0.029 0.000 0.892 317 L HN 0.145 nan 8.230 nan 0.000 0.431 318 K N -0.575 119.607 120.400 -0.363 0.000 2.097 318 K HA -0.169 4.151 4.320 0.000 0.000 0.206 318 K C 2.019 178.428 176.600 -0.317 0.000 1.049 318 K CA 1.649 57.584 56.287 -0.587 0.000 0.933 318 K CB -0.822 31.245 32.500 -0.721 0.000 0.717 318 K HN 0.307 nan 8.250 nan 0.000 0.442 319 L N 0.555 121.663 121.223 -0.192 0.000 2.042 319 L HA -0.065 4.275 4.340 0.000 0.000 0.210 319 L C 2.106 178.926 176.870 -0.083 0.000 1.076 319 L CA 2.273 57.044 54.840 -0.113 0.000 0.749 319 L CB -1.205 40.809 42.059 -0.076 0.000 0.893 319 L HN 0.249 nan 8.230 nan 0.000 0.432 320 A N -0.936 121.834 122.820 -0.084 0.000 1.902 320 A HA -0.252 4.068 4.320 0.000 0.000 0.217 320 A C 2.274 179.859 177.584 0.003 0.000 1.181 320 A CA 2.196 54.224 52.037 -0.015 0.000 0.623 320 A CB -0.545 18.452 19.000 -0.005 0.000 0.818 320 A HN 0.536 nan 8.150 nan 0.000 0.443 321 M N -0.944 118.540 119.600 -0.193 0.000 2.159 321 M HA -0.167 4.313 4.480 0.000 0.000 0.263 321 M C 2.031 178.332 176.300 0.001 0.000 1.063 321 M CA 1.753 56.915 55.300 -0.230 0.000 1.110 321 M CB -0.407 31.868 32.600 -0.542 0.000 1.374 321 M HN 0.483 nan 8.290 nan 0.000 0.411 322 E N 0.467 120.635 120.200 -0.054 0.000 2.072 322 E HA -0.104 4.246 4.350 0.000 0.000 0.190 322 E C 2.147 178.771 176.600 0.041 0.000 0.982 322 E CA 1.102 57.496 56.400 -0.010 0.000 0.803 322 E CB -0.186 29.483 29.700 -0.052 0.000 0.755 322 E HN 0.496 nan 8.360 nan 0.000 0.453 323 A N 0.987 123.832 122.820 0.042 0.000 1.978 323 A HA -0.215 4.105 4.320 0.000 0.000 0.220 323 A C 1.957 179.586 177.584 0.075 0.000 1.170 323 A CA 1.104 53.170 52.037 0.048 0.000 0.636 323 A CB -0.768 18.260 19.000 0.047 0.000 0.810 323 A HN 0.336 nan 8.150 nan 0.000 0.448 324 F N 0.915 120.885 119.950 0.033 0.000 2.126 324 F HA -0.164 4.363 4.527 0.000 0.000 0.299 324 F C 2.179 177.972 175.800 -0.011 0.000 1.096 324 F CA 2.027 60.039 58.000 0.020 0.000 1.255 324 F CB 0.047 39.063 39.000 0.027 0.000 0.997 324 F HN 0.221 nan 8.300 nan 0.000 0.479 325 E N 0.079 120.360 120.200 0.135 0.000 2.268 325 E HA -0.191 4.159 4.350 0.000 0.000 0.195 325 E C 1.946 178.525 176.600 -0.035 0.000 0.995 325 E CA 0.950 57.383 56.400 0.055 0.000 0.836 325 E CB -0.409 29.341 29.700 0.084 0.000 0.763 325 E HN 0.653 nan 8.360 nan 0.000 0.491 326 Q N -0.226 119.549 119.800 -0.042 0.000 2.424 326 Q HA 0.208 4.548 4.340 0.000 0.000 0.204 326 Q C 0.685 176.645 176.000 -0.067 0.000 0.933 326 Q CA 0.468 56.245 55.803 -0.042 0.000 0.929 326 Q CB 0.683 29.407 28.738 -0.024 0.000 1.037 326 Q HN 0.209 nan 8.270 nan 0.000 0.511 327 G N 0.466 109.189 108.800 -0.128 0.000 2.525 327 G HA2 -0.252 3.708 3.960 0.000 0.000 0.685 327 G HA3 -0.252 3.708 3.960 0.000 0.000 0.685 327 G C -0.196 174.663 174.900 -0.069 0.000 1.290 327 G CA -0.462 44.575 45.100 -0.104 0.000 0.915 327 G HN 0.156 nan 8.290 nan 0.000 0.548 328 Q N -0.312 119.469 119.800 -0.032 0.000 2.170 328 Q HA -0.019 4.321 4.340 0.000 0.000 0.203 328 Q C 3.121 179.097 176.000 -0.040 0.000 0.976 328 Q CA 2.268 58.051 55.803 -0.033 0.000 0.858 328 Q CB -0.203 28.485 28.738 -0.085 0.000 0.907 328 Q HN 1.026 nan 8.270 nan 0.000 0.433 329 A N 1.292 124.089 122.820 -0.039 0.000 1.883 329 A HA -0.186 4.134 4.320 0.000 0.000 0.217 329 A C 2.313 179.882 177.584 -0.025 0.000 1.186 329 A CA 1.722 53.739 52.037 -0.034 0.000 0.624 329 A CB -0.876 18.106 19.000 -0.030 0.000 0.822 329 A HN 0.411 nan 8.150 nan 0.000 0.444 330 A N -0.260 122.547 122.820 -0.022 0.000 1.858 330 A HA -0.135 4.185 4.320 0.000 0.000 0.216 330 A C 2.511 180.096 177.584 0.001 0.000 1.190 330 A CA 2.908 54.938 52.037 -0.013 0.000 0.617 330 A CB -1.587 17.404 19.000 -0.015 0.000 0.827 330 A HN 0.828 nan 8.150 nan 0.000 0.443 331 T N -3.042 111.521 114.554 0.014 0.000 2.746 331 T HA -0.151 4.199 4.350 0.000 0.000 0.267 331 T C 1.814 176.526 174.700 0.020 0.000 1.039 331 T CA 2.174 64.302 62.100 0.046 0.000 1.142 331 T CB -1.150 67.780 68.868 0.104 0.000 0.866 331 T HN 0.338 nan 8.240 nan 0.000 0.444 332 T N 2.231 116.781 114.554 -0.006 0.000 2.708 332 T HA 0.074 4.424 4.350 0.000 0.000 0.266 332 T C 2.498 177.187 174.700 -0.018 0.000 1.037 332 T CA 1.414 63.498 62.100 -0.026 0.000 1.146 332 T CB -0.908 67.931 68.868 -0.047 0.000 0.865 332 T HN 0.614 nan 8.240 nan 0.000 0.435 333 A N 1.178 123.988 122.820 -0.016 0.000 1.902 333 A HA 0.019 4.339 4.320 0.000 0.000 0.217 333 A C 2.314 179.893 177.584 -0.009 0.000 1.181 333 A CA 1.109 53.138 52.037 -0.013 0.000 0.623 333 A CB -0.885 18.106 19.000 -0.014 0.000 0.818 333 A HN 0.473 nan 8.150 nan 0.000 0.443 334 L N -0.309 120.912 121.223 -0.003 0.000 2.017 334 L HA -0.237 4.103 4.340 0.000 0.000 0.208 334 L C 2.455 179.326 176.870 0.000 0.000 1.073 334 L CA 2.349 57.188 54.840 -0.001 0.000 0.745 334 L CB -0.503 41.562 42.059 0.009 0.000 0.894 334 L HN 0.596 nan 8.230 nan 0.000 0.432 335 N N -0.053 118.650 118.700 0.004 0.000 2.069 335 N HA -0.192 4.548 4.740 0.000 0.000 0.191 335 N C 1.742 177.251 175.510 -0.003 0.000 1.031 335 N CA 1.886 54.937 53.050 0.003 0.000 0.852 335 N CB -0.107 38.380 38.487 0.000 0.000 1.018 335 N HN 0.402 nan 8.380 nan 0.000 0.423 336 A N 0.381 123.196 122.820 -0.008 0.000 1.858 336 A HA 0.062 4.382 4.320 0.000 0.000 0.216 336 A C 2.401 179.983 177.584 -0.004 0.000 1.190 336 A CA 1.996 54.029 52.037 -0.008 0.000 0.617 336 A CB -1.461 17.532 19.000 -0.012 0.000 0.827 336 A HN 0.458 nan 8.150 nan 0.000 0.443 337 A N 0.258 123.075 122.820 -0.005 0.000 1.892 337 A HA -0.289 4.032 4.320 0.000 0.000 0.218 337 A C 1.971 179.554 177.584 -0.002 0.000 1.188 337 A CA 2.394 54.428 52.037 -0.005 0.000 0.631 337 A CB -0.935 18.059 19.000 -0.010 0.000 0.822 337 A HN 0.649 nan 8.150 nan 0.000 0.447 338 N N -0.326 118.372 118.700 -0.004 0.000 2.149 338 N HA -0.176 4.564 4.740 0.000 0.000 0.188 338 N C 1.672 177.190 175.510 0.013 0.000 1.019 338 N CA 1.880 54.928 53.050 -0.003 0.000 0.857 338 N CB -0.248 38.236 38.487 -0.005 0.000 0.997 338 N HN 0.657 nan 8.380 nan 0.000 0.426 339 E N -0.497 119.711 120.200 0.013 0.000 2.077 339 E HA -0.144 4.206 4.350 0.000 0.000 0.193 339 E C 1.682 178.299 176.600 0.028 0.000 0.989 339 E CA 0.806 57.218 56.400 0.020 0.000 0.800 339 E CB 0.018 29.725 29.700 0.011 0.000 0.746 339 E HN 0.400 nan 8.360 nan 0.000 0.452 340 I N 1.259 121.841 120.570 0.021 0.000 2.202 340 I HA -0.218 3.952 4.170 0.000 0.000 0.242 340 I C 2.842 178.982 176.117 0.039 0.000 1.091 340 I CA 1.782 63.097 61.300 0.025 0.000 1.368 340 I CB -1.734 36.275 38.000 0.015 0.000 1.058 340 I HN 0.250 nan 8.210 nan 0.000 0.410 341 T N -0.888 113.686 114.554 0.034 0.000 2.777 341 T HA -0.072 4.278 4.350 0.000 0.000 0.266 341 T C 2.031 176.792 174.700 0.102 0.000 1.040 341 T CA 1.170 63.299 62.100 0.048 0.000 1.141 341 T CB -1.031 67.841 68.868 0.007 0.000 0.868 341 T HN 0.087 nan 8.240 nan 0.000 0.444 342 V N 2.359 122.331 119.914 0.097 0.000 2.343 342 V HA -0.092 4.028 4.120 0.000 0.000 0.247 342 V C 3.284 179.497 176.094 0.198 0.000 1.051 342 V CA 1.715 64.121 62.300 0.177 0.000 1.036 342 V CB -1.465 30.437 31.823 0.130 0.000 0.654 342 V HN 0.704 nan 8.190 nan 0.000 0.451 343 A N -0.109 122.779 122.820 0.114 0.000 1.902 343 A HA -0.118 4.202 4.320 0.000 0.000 0.217 343 A C 2.416 180.044 177.584 0.074 0.000 1.181 343 A CA 2.102 54.186 52.037 0.079 0.000 0.623 343 A CB -0.756 18.274 19.000 0.049 0.000 0.818 343 A HN 0.576 nan 8.150 nan 0.000 0.443 344 A N -1.121 121.752 122.820 0.090 0.000 1.898 344 A HA -0.038 4.282 4.320 0.000 0.000 0.216 344 A C 2.091 179.746 177.584 0.118 0.000 1.181 344 A CA 1.482 53.568 52.037 0.082 0.000 0.620 344 A CB -0.728 18.319 19.000 0.079 0.000 0.819 344 A HN 0.758 nan 8.150 nan 0.000 0.442 345 F N 0.565 120.540 119.950 0.042 0.000 2.102 345 F HA -0.150 4.377 4.527 0.000 0.000 0.298 345 F C 1.832 177.680 175.800 0.079 0.000 1.105 345 F CA 1.738 59.779 58.000 0.069 0.000 1.239 345 F CB -0.175 38.881 39.000 0.093 0.000 0.991 345 F HN 0.135 nan 8.300 nan 0.000 0.474 346 L N 0.341 121.457 121.223 -0.178 0.000 2.131 346 L HA -0.180 4.160 4.340 0.000 0.000 0.210 346 L C 2.483 179.231 176.870 -0.204 0.000 1.092 346 L CA 1.031 55.707 54.840 -0.273 0.000 0.759 346 L CB -0.888 41.141 42.059 -0.050 0.000 0.903 346 L HN 0.299 nan 8.230 nan 0.000 0.435 347 A N -1.295 121.461 122.820 -0.108 0.000 2.278 347 A HA 0.011 4.331 4.320 0.000 0.000 0.212 347 A C 0.942 178.481 177.584 -0.074 0.000 1.213 347 A CA -0.110 51.886 52.037 -0.068 0.000 0.840 347 A CB -0.183 18.804 19.000 -0.022 0.000 0.866 347 A HN 0.524 nan 8.150 nan 0.000 0.489 348 Q N -1.306 118.417 119.800 -0.129 0.000 2.478 348 Q HA -0.264 4.076 4.340 0.000 0.000 0.286 348 Q C 0.454 176.449 176.000 -0.008 0.000 1.299 348 Q CA 1.080 56.831 55.803 -0.087 0.000 0.826 348 Q CB -1.799 26.892 28.738 -0.079 0.000 1.199 348 Q HN 0.891 nan 8.270 nan 0.000 0.451 349 Q N -0.383 119.431 119.800 0.023 0.000 2.378 349 Q HA 0.252 4.592 4.340 0.000 0.000 0.216 349 Q C 1.040 177.082 176.000 0.070 0.000 0.892 349 Q CA 0.957 56.784 55.803 0.040 0.000 0.931 349 Q CB 0.627 29.386 28.738 0.035 0.000 1.086 349 Q HN 0.666 nan 8.270 nan 0.000 0.528 350 I N -3.212 117.433 120.570 0.124 0.000 3.095 350 I HA 0.500 4.670 4.170 0.000 0.000 0.310 350 I C -1.023 175.253 176.117 0.265 0.000 1.196 350 I CA -1.539 59.850 61.300 0.149 0.000 0.985 350 I CB 2.033 40.106 38.000 0.123 0.000 1.250 350 I HN -0.252 nan 8.210 nan 0.000 0.446 351 R N 1.041 121.659 120.500 0.197 0.000 2.637 351 R HA 0.277 4.617 4.340 0.000 0.000 0.269 351 R C 0.469 176.871 176.300 0.169 0.000 1.089 351 R CA -0.229 56.012 56.100 0.235 0.000 1.177 351 R CB 0.594 30.965 30.300 0.117 0.000 1.091 351 R HN 0.727 nan 8.270 nan 0.000 0.540 352 F N 1.174 121.065 119.950 -0.097 0.000 2.161 352 F HA -0.230 4.298 4.527 0.000 0.000 0.300 352 F C 2.044 177.637 175.800 -0.343 0.000 1.089 352 F CA 2.037 59.644 58.000 -0.655 0.000 1.282 352 F CB -0.054 38.644 39.000 -0.504 0.000 1.010 352 F HN 0.590 nan 8.300 nan 0.000 0.485 353 T N -3.115 111.325 114.554 -0.190 0.000 3.085 353 T HA -0.079 4.272 4.350 0.000 0.000 0.263 353 T C 1.314 175.897 174.700 -0.195 0.000 1.127 353 T CA 0.916 62.880 62.100 -0.227 0.000 1.103 353 T CB -0.449 68.380 68.868 -0.064 0.000 0.921 353 T HN 0.222 nan 8.240 nan 0.000 0.510 354 D N 1.088 121.402 120.400 -0.143 0.000 2.317 354 D HA 0.155 4.796 4.640 0.000 0.000 0.211 354 D C 1.857 178.085 176.300 -0.119 0.000 0.966 354 D CA 0.251 54.200 54.000 -0.084 0.000 0.876 354 D CB -0.131 40.663 40.800 -0.010 0.000 0.927 354 D HN 0.452 nan 8.370 nan 0.000 0.519 355 I N 1.227 121.663 120.570 -0.224 0.000 2.113 355 I HA -0.271 3.899 4.170 0.000 0.000 0.238 355 I C 2.521 178.534 176.117 -0.172 0.000 1.070 355 I CA 1.245 62.418 61.300 -0.211 0.000 1.332 355 I CB -0.278 37.510 38.000 -0.355 0.000 1.044 355 I HN -0.069 nan 8.210 nan 0.000 0.402 356 A N 0.647 123.338 122.820 -0.215 0.000 1.902 356 A HA -0.146 4.174 4.320 0.000 0.000 0.217 356 A C 2.523 180.049 177.584 -0.097 0.000 1.181 356 A CA 1.879 53.830 52.037 -0.143 0.000 0.623 356 A CB -0.887 18.026 19.000 -0.145 0.000 0.818 356 A HN 0.457 nan 8.150 nan 0.000 0.443 357 A N -0.735 122.028 122.820 -0.095 0.000 1.877 357 A HA -0.009 4.312 4.320 0.000 0.000 0.216 357 A C 2.022 179.578 177.584 -0.048 0.000 1.186 357 A CA 1.749 53.749 52.037 -0.062 0.000 0.620 357 A CB -0.523 18.445 19.000 -0.055 0.000 0.822 357 A HN 0.397 nan 8.150 nan 0.000 0.443 358 L N 0.297 121.491 121.223 -0.048 0.000 2.109 358 L HA -0.085 4.256 4.340 0.000 0.000 0.207 358 L C 2.051 178.902 176.870 -0.032 0.000 1.086 358 L CA 1.472 56.293 54.840 -0.031 0.000 0.760 358 L CB -1.030 41.016 42.059 -0.022 0.000 0.910 358 L HN 0.325 nan 8.230 nan 0.000 0.437 359 N N -0.475 118.199 118.700 -0.042 0.000 2.069 359 N HA -0.204 4.536 4.740 0.000 0.000 0.191 359 N C 1.812 177.302 175.510 -0.033 0.000 1.031 359 N CA 1.268 54.296 53.050 -0.036 0.000 0.852 359 N CB -0.528 37.932 38.487 -0.046 0.000 1.018 359 N HN 0.193 nan 8.380 nan 0.000 0.423 360 L N 0.660 121.860 121.223 -0.039 0.000 2.017 360 L HA -0.079 4.262 4.340 0.000 0.000 0.208 360 L C 2.314 179.168 176.870 -0.026 0.000 1.073 360 L CA 1.701 56.520 54.840 -0.034 0.000 0.745 360 L CB -1.213 40.824 42.059 -0.038 0.000 0.894 360 L HN 0.086 nan 8.230 nan 0.000 0.432 361 S N -1.388 114.298 115.700 -0.025 0.000 2.383 361 S HA -0.167 4.304 4.470 0.000 0.000 0.229 361 S C 1.952 176.543 174.600 -0.016 0.000 1.030 361 S CA 1.502 59.690 58.200 -0.019 0.000 1.002 361 S CB -0.426 62.764 63.200 -0.017 0.000 0.829 361 S HN 0.342 nan 8.310 nan 0.000 0.467 362 V N 1.428 121.332 119.914 -0.016 0.000 2.295 362 V HA -0.113 4.007 4.120 0.000 0.000 0.246 362 V C 2.384 178.470 176.094 -0.014 0.000 1.049 362 V CA 1.554 63.846 62.300 -0.014 0.000 1.024 362 V CB -0.637 31.178 31.823 -0.013 0.000 0.648 362 V HN 0.388 nan 8.190 nan 0.000 0.447 363 L N -0.127 121.086 121.223 -0.016 0.000 2.131 363 L HA -0.159 4.181 4.340 0.000 0.000 0.210 363 L C 2.379 179.240 176.870 -0.015 0.000 1.092 363 L CA 1.768 56.599 54.840 -0.015 0.000 0.759 363 L CB -0.718 41.331 42.059 -0.017 0.000 0.903 363 L HN 0.388 nan 8.230 nan 0.000 0.435 364 E N -1.007 119.184 120.200 -0.015 0.000 2.274 364 E HA -0.169 4.181 4.350 0.000 0.000 0.194 364 E C 1.710 178.303 176.600 -0.012 0.000 0.996 364 E CA 0.717 57.109 56.400 -0.014 0.000 0.840 364 E CB 0.101 29.793 29.700 -0.014 0.000 0.772 364 E HN 0.468 nan 8.360 nan 0.000 0.491 365 K N -0.438 119.955 120.400 -0.011 0.000 2.354 365 K HA 0.133 4.454 4.320 0.000 0.000 0.194 365 K C 0.409 177.003 176.600 -0.010 0.000 1.038 365 K CA -0.061 56.220 56.287 -0.010 0.000 1.052 365 K CB 0.435 32.930 32.500 -0.009 0.000 0.861 365 K HN 0.035 nan 8.250 nan 0.000 0.535 366 M N 1.664 121.258 119.600 -0.011 0.000 2.245 366 M HA -0.002 4.478 4.480 0.000 0.000 0.344 366 M C -0.098 176.195 176.300 -0.012 0.000 1.170 366 M CA 0.187 55.479 55.300 -0.012 0.000 1.135 366 M CB 0.223 32.815 32.600 -0.013 0.000 1.574 366 M HN -0.055 nan 8.290 nan 0.000 0.452 367 D N 3.318 123.711 120.400 -0.012 0.000 2.500 367 D HA 0.288 4.928 4.640 0.000 0.000 0.219 367 D C -0.600 175.692 176.300 -0.013 0.000 1.137 367 D CA -0.373 53.620 54.000 -0.012 0.000 0.946 367 D CB 0.155 40.948 40.800 -0.010 0.000 1.022 367 D HN 0.289 nan 8.370 nan 0.000 0.518 368 M N 3.013 122.604 119.600 -0.014 0.000 2.338 368 M HA 0.110 4.590 4.480 0.000 0.000 0.360 368 M C -0.242 176.048 176.300 -0.016 0.000 1.547 368 M CA 0.801 56.091 55.300 -0.017 0.000 1.001 368 M CB 0.273 32.863 32.600 -0.017 0.000 2.008 368 M HN 0.135 nan 8.290 nan 0.000 0.464 369 R N 2.928 123.416 120.500 -0.019 0.000 2.625 369 R HA 0.163 4.503 4.340 0.000 0.000 0.286 369 R C -0.959 175.327 176.300 -0.023 0.000 1.406 369 R CA -0.627 55.462 56.100 -0.018 0.000 1.052 369 R CB 0.838 31.128 30.300 -0.017 0.000 1.203 369 R HN 0.558 nan 8.270 nan 0.000 0.502 370 E N 4.082 124.268 120.200 -0.024 0.000 2.868 370 E HA -0.044 4.307 4.350 0.000 0.000 0.246 370 E C -1.848 174.732 176.600 -0.034 0.000 0.962 370 E CA -0.676 55.706 56.400 -0.030 0.000 0.955 370 E CB 0.071 29.757 29.700 -0.024 0.000 0.903 370 E HN 0.262 nan 8.360 nan 0.000 0.524 371 P HA -0.022 nan 4.420 nan 0.000 0.268 371 P C 0.116 177.388 177.300 -0.047 0.000 1.208 371 P CA 0.007 63.079 63.100 -0.047 0.000 0.777 371 P CB 0.806 32.468 31.700 -0.062 0.000 0.875 372 Q N -0.133 119.644 119.800 -0.037 0.000 2.189 372 Q HA 0.214 4.554 4.340 0.000 0.000 0.223 372 Q C 0.464 176.447 176.000 -0.028 0.000 0.828 372 Q CA 0.263 56.047 55.803 -0.032 0.000 0.967 372 Q CB -0.069 28.656 28.738 -0.023 0.000 1.139 372 Q HN 0.689 nan 8.270 nan 0.000 0.497 373 C N -3.674 115.608 119.300 -0.029 0.000 3.259 373 C HA 0.451 4.911 4.460 0.000 0.000 0.344 373 C C 1.797 176.776 174.990 -0.019 0.000 1.401 373 C CA -0.418 58.591 59.018 -0.015 0.000 1.219 373 C CB 0.335 28.069 27.740 -0.010 0.000 1.521 373 C HN 0.036 nan 8.230 nan 0.000 0.455 374 V N -1.169 118.748 119.914 0.004 0.000 2.490 374 V HA -0.120 4.000 4.120 0.000 0.000 0.250 374 V C 1.732 177.815 176.094 -0.019 0.000 1.061 374 V CA 2.643 64.939 62.300 -0.005 0.000 1.064 374 V CB -0.740 31.109 31.823 0.044 0.000 0.670 374 V HN 1.010 nan 8.190 nan 0.000 0.461 375 D N 0.333 120.725 120.400 -0.012 0.000 2.178 375 D HA -0.203 4.437 4.640 0.000 0.000 0.202 375 D C 1.630 177.917 176.300 -0.022 0.000 0.974 375 D CA 1.602 55.593 54.000 -0.015 0.000 0.841 375 D CB 0.033 40.826 40.800 -0.012 0.000 0.953 375 D HN 0.525 nan 8.370 nan 0.000 0.478 376 D N -0.077 120.307 120.400 -0.026 0.000 2.149 376 D HA -0.094 4.547 4.640 0.000 0.000 0.201 376 D C 2.291 178.568 176.300 -0.039 0.000 0.972 376 D CA 0.325 54.307 54.000 -0.030 0.000 0.835 376 D CB -0.129 40.652 40.800 -0.032 0.000 0.966 376 D HN 0.113 nan 8.370 nan 0.000 0.476 377 V N 1.150 121.034 119.914 -0.051 0.000 2.295 377 V HA -0.215 3.905 4.120 0.000 0.000 0.246 377 V C 2.605 178.667 176.094 -0.053 0.000 1.049 377 V CA 1.161 63.420 62.300 -0.067 0.000 1.024 377 V CB -0.468 31.294 31.823 -0.102 0.000 0.648 377 V HN 0.222 nan 8.190 nan 0.000 0.447 378 L N -0.141 121.056 121.223 -0.044 0.000 2.127 378 L HA -0.180 4.160 4.340 0.000 0.000 0.211 378 L C 2.657 179.510 176.870 -0.027 0.000 1.089 378 L CA 1.807 56.627 54.840 -0.033 0.000 0.757 378 L CB -0.655 41.390 42.059 -0.025 0.000 0.899 378 L HN 0.396 nan 8.230 nan 0.000 0.434 379 S N -0.458 115.227 115.700 -0.026 0.000 2.387 379 S HA -0.105 4.365 4.470 0.000 0.000 0.226 379 S C 1.957 176.544 174.600 -0.022 0.000 1.026 379 S CA 0.911 59.099 58.200 -0.021 0.000 0.972 379 S CB -0.023 63.165 63.200 -0.020 0.000 0.814 379 S HN 0.174 nan 8.310 nan 0.000 0.477 380 V N 1.780 121.678 119.914 -0.027 0.000 2.343 380 V HA -0.151 3.969 4.120 0.000 0.000 0.247 380 V C 2.237 178.316 176.094 -0.025 0.000 1.051 380 V CA 2.267 64.551 62.300 -0.027 0.000 1.036 380 V CB -0.901 30.903 31.823 -0.033 0.000 0.654 380 V HN 0.615 nan 8.190 nan 0.000 0.451 381 D N 0.332 120.715 120.400 -0.028 0.000 2.087 381 D HA -0.184 4.456 4.640 0.000 0.000 0.192 381 D C 2.153 178.442 176.300 -0.018 0.000 0.993 381 D CA 1.690 55.675 54.000 -0.025 0.000 0.828 381 D CB -0.211 40.571 40.800 -0.030 0.000 0.968 381 D HN 0.347 nan 8.370 nan 0.000 0.448 382 A N -0.027 122.783 122.820 -0.017 0.000 1.908 382 A HA -0.253 4.067 4.320 0.000 0.000 0.218 382 A C 2.116 179.693 177.584 -0.011 0.000 1.181 382 A CA 2.061 54.090 52.037 -0.013 0.000 0.627 382 A CB -0.967 18.026 19.000 -0.012 0.000 0.818 382 A HN 0.308 nan 8.150 nan 0.000 0.445 383 N N 0.001 118.694 118.700 -0.013 0.000 2.120 383 N HA -0.021 4.719 4.740 0.000 0.000 0.188 383 N C 1.782 177.286 175.510 -0.010 0.000 1.024 383 N CA 1.577 54.620 53.050 -0.011 0.000 0.852 383 N CB -0.363 38.117 38.487 -0.013 0.000 1.003 383 N HN 0.467 nan 8.380 nan 0.000 0.424 384 A N 0.393 123.206 122.820 -0.012 0.000 1.968 384 A HA -0.050 4.270 4.320 0.000 0.000 0.217 384 A C 2.142 179.722 177.584 -0.008 0.000 1.169 384 A CA 1.001 53.031 52.037 -0.011 0.000 0.638 384 A CB -0.367 18.625 19.000 -0.013 0.000 0.812 384 A HN 0.178 nan 8.150 nan 0.000 0.446 385 R N -0.598 119.898 120.500 -0.008 0.000 2.081 385 R HA -0.170 4.170 4.340 0.000 0.000 0.235 385 R C 2.155 178.453 176.300 -0.002 0.000 1.131 385 R CA 1.736 57.833 56.100 -0.004 0.000 0.960 385 R CB -0.141 30.156 30.300 -0.005 0.000 0.856 385 R HN 0.522 nan 8.270 nan 0.000 0.436 386 E N -0.189 120.008 120.200 -0.004 0.000 2.072 386 E HA -0.108 4.242 4.350 0.000 0.000 0.191 386 E C 1.798 178.397 176.600 -0.002 0.000 0.985 386 E CA 1.263 57.661 56.400 -0.003 0.000 0.801 386 E CB -0.079 29.619 29.700 -0.004 0.000 0.750 386 E HN 0.118 nan 8.360 nan 0.000 0.452 387 V N 0.894 120.805 119.914 -0.004 0.000 2.392 387 V HA -0.285 3.835 4.120 0.000 0.000 0.249 387 V C 2.330 178.422 176.094 -0.003 0.000 1.059 387 V CA 1.871 64.168 62.300 -0.004 0.000 1.051 387 V CB -0.947 30.872 31.823 -0.006 0.000 0.658 387 V HN 0.435 nan 8.190 nan 0.000 0.455 388 A N -0.133 122.685 122.820 -0.002 0.000 1.898 388 A HA -0.176 4.145 4.320 0.000 0.000 0.216 388 A C 2.374 179.961 177.584 0.004 0.000 1.181 388 A CA 1.469 53.506 52.037 -0.000 0.000 0.620 388 A CB -0.467 18.533 19.000 0.000 0.000 0.819 388 A HN 0.483 nan 8.150 nan 0.000 0.442 389 R N -0.094 120.409 120.500 0.005 0.000 2.127 389 R HA -0.131 4.210 4.340 0.000 0.000 0.238 389 R C 2.055 178.359 176.300 0.006 0.000 1.134 389 R CA 1.647 57.751 56.100 0.007 0.000 0.975 389 R CB -0.266 30.038 30.300 0.006 0.000 0.865 389 R HN 0.517 nan 8.270 nan 0.000 0.447 390 K N 0.483 120.885 120.400 0.004 0.000 2.103 390 K HA -0.094 4.226 4.320 0.000 0.000 0.204 390 K C 1.912 178.514 176.600 0.004 0.000 1.052 390 K CA 0.982 57.270 56.287 0.003 0.000 0.945 390 K CB 0.076 32.577 32.500 0.001 0.000 0.722 390 K HN 0.271 nan 8.250 nan 0.000 0.443 391 E N 0.634 120.836 120.200 0.003 0.000 2.106 391 E HA -0.135 4.215 4.350 0.000 0.000 0.192 391 E C 2.075 178.679 176.600 0.007 0.000 0.984 391 E CA 0.966 57.367 56.400 0.003 0.000 0.806 391 E CB 0.017 29.716 29.700 -0.001 0.000 0.750 391 E HN 0.046 nan 8.360 nan 0.000 0.458 392 V N 1.431 121.352 119.914 0.011 0.000 2.307 392 V HA -0.270 3.850 4.120 0.000 0.000 0.245 392 V C 2.326 178.430 176.094 0.016 0.000 1.045 392 V CA 1.687 63.998 62.300 0.018 0.000 1.024 392 V CB -0.381 31.456 31.823 0.023 0.000 0.651 392 V HN 0.269 nan 8.190 nan 0.000 0.449 393 M N -0.529 119.078 119.600 0.012 0.000 2.117 393 M HA -0.175 4.305 4.480 0.000 0.000 0.262 393 M C 2.417 178.722 176.300 0.009 0.000 1.065 393 M CA 1.848 57.154 55.300 0.010 0.000 1.114 393 M CB -0.562 32.043 32.600 0.008 0.000 1.361 393 M HN 0.204 nan 8.290 nan 0.000 0.408 394 R N 0.728 121.232 120.500 0.007 0.000 2.105 394 R HA -0.191 4.149 4.340 0.000 0.000 0.239 394 R C 2.035 178.339 176.300 0.007 0.000 1.135 394 R CA 1.461 57.565 56.100 0.006 0.000 0.967 394 R CB -0.269 30.033 30.300 0.004 0.000 0.861 394 R HN 0.295 nan 8.270 nan 0.000 0.442 395 L N 0.283 121.512 121.223 0.010 0.000 2.131 395 L HA 0.133 4.473 4.340 0.000 0.000 0.206 395 L C 2.135 179.015 176.870 0.016 0.000 1.087 395 L CA 1.852 56.699 54.840 0.013 0.000 0.767 395 L CB -0.283 41.785 42.059 0.016 0.000 0.917 395 L HN 0.228 nan 8.230 nan 0.000 0.441 396 A N -1.462 121.369 122.820 0.017 0.000 2.067 396 A HA -0.015 4.305 4.320 0.000 0.000 0.217 396 A C 2.277 179.868 177.584 0.013 0.000 1.156 396 A CA 1.177 53.224 52.037 0.018 0.000 0.683 396 A CB -0.584 18.427 19.000 0.019 0.000 0.808 396 A HN 0.592 nan 8.150 nan 0.000 0.455 397 S N -1.303 114.403 115.700 0.010 0.000 2.288 397 S HA 0.023 4.493 4.470 0.000 0.000 0.198 397 S C 1.969 176.573 174.600 0.007 0.000 1.021 397 S CA 1.392 59.596 58.200 0.008 0.000 0.973 397 S CB -0.533 62.671 63.200 0.006 0.000 0.946 397 S HN 0.438 nan 8.310 nan 0.000 0.470 398 S N 0.955 116.659 115.700 0.006 0.000 2.979 398 S HA 0.601 5.071 4.470 0.000 0.000 0.243 398 S C 1.085 175.688 174.600 0.005 0.000 1.036 398 S CA 0.324 58.527 58.200 0.005 0.000 0.846 398 S CB -0.844 62.358 63.200 0.004 0.000 0.806 398 S HN 0.888 nan 8.310 nan 0.000 0.568 399 A N 0.000 122.823 122.820 0.005 0.000 2.254 399 A HA 0.000 4.320 4.320 0.000 0.000 0.244 399 A CA 0.000 52.039 52.037 0.004 0.000 0.836 399 A CB 0.000 19.002 19.000 0.003 0.000 0.831 399 A HN 0.000 nan 8.150 nan 0.000 0.486