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 2pig_1_B DATA FIRST_RESID 3 DATA SEQUENCE KYRLSEGPRA FTYQVDGEKK SVLLRQVIAV TDFNDVKAGT SGGWVDADNV DATA SEQUENCE LSQQGDCWIY DENAXAFAGT EITGNARITQ PCTLYNNVRI GDNVWIDRAD DATA SEQUENCE ISDGARISDN VTIQSSSVRE ECAIYGDARV LNQSEILAIX XXXXXXXQIL DATA SEQUENCE QIYDRATVNH SRIVHQVQLY GNATITHAFI EHRAEVFDFA LIEGDKDNNV DATA SEQUENCE WICDCAKVYG HARVIAGTEE DAIPTLRYSS QVAEHALIEG NCVLKHHVLV DATA SEQUENCE GGHAEVRGGP ILLDDRVLIE GHACIQGEIL IERQVEISGR AAVIAFDXNT DATA SEQUENCE IHLRGPKVIN GEDRITRTPL VGSLLEHH 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.541 176.600 -0.099 0.000 0.988 3 K CA 0.000 56.108 56.287 -0.299 0.000 0.838 3 K CB 0.000 32.253 32.500 -0.411 0.000 1.064 4 Y N 0.159 120.413 120.300 -0.076 0.000 2.725 4 Y HA 0.581 5.131 4.550 -0.000 0.000 0.333 4 Y C -1.819 174.087 175.900 0.010 0.000 1.242 4 Y CA -1.223 56.893 58.100 0.025 0.000 1.059 4 Y CB 0.547 39.126 38.460 0.199 0.000 1.306 4 Y HN 0.065 nan 8.280 nan 0.000 0.454 5 R N 1.631 122.291 120.500 0.267 0.000 2.837 5 R HA 0.808 5.148 4.340 -0.000 0.000 0.271 5 R C -1.891 174.559 176.300 0.250 0.000 0.993 5 R CA -1.014 55.172 56.100 0.144 0.000 0.931 5 R CB 2.123 32.456 30.300 0.055 0.000 1.206 5 R HN 0.801 nan 8.270 nan 0.000 0.474 6 L N 1.897 123.210 121.223 0.150 0.000 2.343 6 L HA 0.327 4.667 4.340 -0.000 0.000 0.275 6 L C 0.627 177.511 176.870 0.022 0.000 1.056 6 L CA -0.925 53.961 54.840 0.078 0.000 0.804 6 L CB 1.829 43.935 42.059 0.079 0.000 1.203 6 L HN 0.934 nan 8.230 nan 0.000 0.440 7 S N 0.205 115.882 115.700 -0.039 0.000 2.580 7 S HA -0.025 4.445 4.470 -0.000 0.000 0.266 7 S C 0.805 175.424 174.600 0.031 0.000 1.354 7 S CA -0.098 58.089 58.200 -0.020 0.000 1.008 7 S CB 1.150 64.306 63.200 -0.073 0.000 0.898 7 S HN 0.819 nan 8.310 nan 0.000 0.555 8 E N 2.043 122.270 120.200 0.045 0.000 2.033 8 E HA 0.074 4.424 4.350 -0.000 0.000 0.189 8 E C 1.047 177.692 176.600 0.075 0.000 0.979 8 E CA 0.566 56.998 56.400 0.053 0.000 0.802 8 E CB -0.764 28.962 29.700 0.044 0.000 0.763 8 E HN 0.822 nan 8.360 nan 0.000 0.449 9 G N 3.145 112.001 108.800 0.093 0.000 2.358 9 G HA2 0.275 4.235 3.960 -0.000 0.000 0.273 9 G HA3 0.275 4.235 3.960 -0.000 0.000 0.273 9 G C -2.223 172.780 174.900 0.172 0.000 1.215 9 G CA -1.000 44.167 45.100 0.112 0.000 0.910 9 G HN 0.260 nan 8.290 nan 0.000 0.467 10 P HA 0.311 nan 4.420 nan 0.000 0.274 10 P C -0.489 176.909 177.300 0.164 0.000 1.237 10 P CA -0.489 62.723 63.100 0.187 0.000 0.793 10 P CB 1.684 33.454 31.700 0.117 0.000 0.977 11 R N 0.597 121.203 120.500 0.177 0.000 2.725 11 R HA 0.663 5.003 4.340 -0.000 0.000 0.277 11 R C -1.292 174.980 176.300 -0.046 0.000 0.987 11 R CA -0.836 55.257 56.100 -0.011 0.000 0.901 11 R CB 1.957 32.154 30.300 -0.173 0.000 1.207 11 R HN 0.543 nan 8.270 nan 0.000 0.463 12 A N 3.317 126.022 122.820 -0.193 0.000 2.301 12 A HA 0.616 4.936 4.320 -0.000 0.000 0.298 12 A C -1.301 176.066 177.584 -0.361 0.000 1.185 12 A CA -0.235 51.706 52.037 -0.160 0.000 0.830 12 A CB 0.231 19.148 19.000 -0.139 0.000 1.112 12 A HN 0.493 nan 8.150 nan 0.000 0.508 13 F N 0.876 120.674 119.950 -0.254 0.000 2.520 13 F HA 0.494 5.020 4.527 -0.000 0.000 0.322 13 F C 0.955 176.695 175.800 -0.100 0.000 1.103 13 F CA -0.194 57.660 58.000 -0.242 0.000 0.926 13 F CB 2.522 41.317 39.000 -0.342 0.000 1.154 13 F HN 0.640 nan 8.300 nan 0.000 0.453 14 T N 0.444 115.042 114.554 0.074 0.000 2.909 14 T HA 0.715 5.065 4.350 -0.000 0.000 0.286 14 T C -1.160 173.690 174.700 0.250 0.000 1.002 14 T CA -0.503 61.658 62.100 0.101 0.000 1.074 14 T CB 1.416 70.277 68.868 -0.010 0.000 0.984 14 T HN 0.550 nan 8.240 nan 0.000 0.495 15 Y N -0.659 119.636 120.300 -0.007 0.000 2.558 15 Y HA 0.617 5.167 4.550 -0.000 0.000 0.333 15 Y C -1.529 174.375 175.900 0.007 0.000 1.125 15 Y CA -1.617 56.500 58.100 0.029 0.000 1.039 15 Y CB 0.923 39.423 38.460 0.066 0.000 1.331 15 Y HN 0.709 nan 8.280 nan 0.000 0.456 16 Q N 1.918 121.724 119.800 0.009 0.000 2.312 16 Q HA 0.804 5.144 4.340 -0.000 0.000 0.263 16 Q C -1.474 174.532 176.000 0.011 0.000 0.995 16 Q CA -1.144 54.610 55.803 -0.081 0.000 0.853 16 Q CB 2.933 31.657 28.738 -0.023 0.000 1.300 16 Q HN 0.573 nan 8.270 nan 0.000 0.448 17 V N 2.233 122.118 119.914 -0.048 0.000 2.443 17 V HA 0.256 4.376 4.120 -0.000 0.000 0.293 17 V C -0.657 175.451 176.094 0.022 0.000 1.021 17 V CA -0.799 61.531 62.300 0.048 0.000 0.848 17 V CB 1.469 33.326 31.823 0.057 0.000 0.998 17 V HN 0.930 nan 8.190 nan 0.000 0.424 18 D N 4.277 124.703 120.400 0.044 0.000 2.723 18 D HA -0.191 4.449 4.640 -0.000 0.000 0.236 18 D C 1.298 177.602 176.300 0.006 0.000 1.138 18 D CA 1.574 55.589 54.000 0.025 0.000 0.676 18 D CB -0.996 39.817 40.800 0.023 0.000 1.069 18 D HN 1.456 nan 8.370 nan 0.000 0.430 19 G N 0.127 108.930 108.800 0.005 0.000 2.184 19 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.264 19 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.264 19 G C 0.116 175.001 174.900 -0.025 0.000 0.975 19 G CA 0.923 46.020 45.100 -0.006 0.000 0.642 19 G HN 0.754 nan 8.290 nan 0.000 0.536 20 E N -0.347 119.827 120.200 -0.042 0.000 2.207 20 E HA 0.742 5.092 4.350 -0.000 0.000 0.270 20 E C -0.385 176.146 176.600 -0.116 0.000 0.927 20 E CA -1.254 55.105 56.400 -0.069 0.000 0.799 20 E CB 1.505 31.162 29.700 -0.071 0.000 1.172 20 E HN 0.014 nan 8.360 nan 0.000 0.404 21 K N 2.225 122.552 120.400 -0.121 0.000 2.258 21 K HA 0.266 4.586 4.320 -0.000 0.000 0.284 21 K C -1.134 175.323 176.600 -0.238 0.000 1.051 21 K CA -0.249 55.943 56.287 -0.159 0.000 0.923 21 K CB 0.850 33.287 32.500 -0.105 0.000 1.046 21 K HN 0.487 nan 8.250 nan 0.000 0.474 22 K N 1.770 121.923 120.400 -0.412 0.000 2.477 22 K HA 0.497 4.817 4.320 -0.000 0.000 0.255 22 K C -1.135 175.210 176.600 -0.426 0.000 0.952 22 K CA -1.051 54.921 56.287 -0.526 0.000 0.826 22 K CB 1.993 33.954 32.500 -0.899 0.000 1.331 22 K HN 0.754 nan 8.250 nan 0.000 0.437 23 S N -0.364 115.249 115.700 -0.144 0.000 2.632 23 S HA 0.758 5.228 4.470 -0.000 0.000 0.289 23 S C -1.141 173.523 174.600 0.107 0.000 1.115 23 S CA -0.778 57.445 58.200 0.038 0.000 0.889 23 S CB 2.020 65.200 63.200 -0.033 0.000 1.116 23 S HN 0.432 nan 8.310 nan 0.000 0.486 24 V N 1.465 121.388 119.914 0.015 0.000 3.012 24 V HA 0.542 4.662 4.120 -0.000 0.000 0.307 24 V C -1.784 174.247 176.094 -0.104 0.000 1.166 24 V CA -1.120 61.114 62.300 -0.110 0.000 0.974 24 V CB 1.905 33.435 31.823 -0.488 0.000 1.040 24 V HN 1.025 nan 8.190 nan 0.000 0.428 25 L N 6.448 127.637 121.223 -0.057 0.000 2.265 25 L HA 0.571 4.911 4.340 -0.000 0.000 0.288 25 L C -0.597 176.283 176.870 0.017 0.000 1.058 25 L CA -0.147 54.695 54.840 0.003 0.000 0.809 25 L CB 1.025 43.097 42.059 0.022 0.000 1.179 25 L HN 0.498 nan 8.230 nan 0.000 0.429 26 L N 3.954 125.236 121.223 0.099 0.000 2.327 26 L HA 0.668 5.008 4.340 -0.000 0.000 0.258 26 L C -0.480 176.628 176.870 0.397 0.000 1.024 26 L CA -1.010 53.924 54.840 0.158 0.000 0.825 26 L CB 2.178 44.255 42.059 0.029 0.000 1.386 26 L HN 0.508 nan 8.230 nan 0.000 0.417 27 R N 1.238 121.925 120.500 0.312 0.000 2.562 27 R HA 0.367 4.707 4.340 -0.000 0.000 0.298 27 R C -0.948 175.304 176.300 -0.081 0.000 0.961 27 R CA -0.748 55.488 56.100 0.226 0.000 0.881 27 R CB 2.280 32.636 30.300 0.094 0.000 1.159 27 R HN 0.607 nan 8.270 nan 0.000 0.450 28 Q N 2.013 121.428 119.800 -0.640 0.000 2.288 28 Q HA 0.216 4.556 4.340 -0.000 0.000 0.254 28 Q C -0.070 175.570 176.000 -0.599 0.000 0.932 28 Q CA -0.548 54.505 55.803 -1.250 0.000 0.902 28 Q CB 1.295 28.858 28.738 -1.958 0.000 1.203 28 Q HN 0.515 nan 8.270 nan 0.000 0.415 29 V N 2.873 122.430 119.914 -0.596 0.000 2.555 29 V HA 0.463 4.583 4.120 -0.000 0.000 0.286 29 V C -0.193 175.814 176.094 -0.144 0.000 1.044 29 V CA -0.207 61.837 62.300 -0.427 0.000 1.026 29 V CB 0.488 31.783 31.823 -0.881 0.000 0.981 29 V HN 0.659 nan 8.190 nan 0.000 0.480 30 I N 4.342 124.985 120.570 0.121 0.000 2.478 30 I HA 0.628 4.798 4.170 -0.000 0.000 0.287 30 I C 0.542 176.851 176.117 0.319 0.000 1.042 30 I CA -0.823 60.601 61.300 0.207 0.000 1.067 30 I CB 1.763 39.813 38.000 0.083 0.000 1.233 30 I HN 0.876 nan 8.210 nan 0.000 0.431 31 A N 5.212 128.209 122.820 0.294 0.000 2.488 31 A HA 0.349 4.669 4.320 -0.000 0.000 0.249 31 A C 0.811 178.451 177.584 0.093 0.000 1.083 31 A CA -0.156 51.969 52.037 0.146 0.000 0.768 31 A CB 0.371 19.337 19.000 -0.057 0.000 1.017 31 A HN 0.791 nan 8.150 nan 0.000 0.496 32 V N 0.434 120.388 119.914 0.067 0.000 3.214 32 V HA 0.526 4.646 4.120 -0.000 0.000 0.330 32 V C 0.298 176.396 176.094 0.007 0.000 1.403 32 V CA 0.687 63.003 62.300 0.026 0.000 1.143 32 V CB -1.033 30.792 31.823 0.003 0.000 1.098 32 V HN 1.153 nan 8.190 nan 0.000 0.463 33 T N -0.548 114.021 114.554 0.025 0.000 2.722 33 T HA 0.330 4.680 4.350 -0.000 0.000 0.314 33 T C -2.105 172.657 174.700 0.104 0.000 1.675 33 T CA -0.371 61.749 62.100 0.033 0.000 1.003 33 T CB 1.911 70.780 68.868 0.002 0.000 1.602 33 T HN 0.275 nan 8.240 nan 0.000 0.496 34 D N 1.967 122.414 120.400 0.079 0.000 2.256 34 D HA 0.636 5.276 4.640 -0.000 0.000 0.250 34 D C -0.450 175.958 176.300 0.181 0.000 1.093 34 D CA 0.451 54.491 54.000 0.067 0.000 0.882 34 D CB 0.586 41.385 40.800 -0.001 0.000 1.185 34 D HN 0.506 nan 8.370 nan 0.000 0.437 35 F N 0.910 120.778 119.950 -0.137 0.000 2.639 35 F HA 0.360 4.886 4.527 -0.000 0.000 0.326 35 F C 0.255 175.988 175.800 -0.112 0.000 1.150 35 F CA -1.169 56.764 58.000 -0.112 0.000 1.057 35 F CB 0.446 39.379 39.000 -0.112 0.000 1.300 35 F HN 0.310 nan 8.300 nan 0.000 0.486 36 N N 1.877 120.508 118.700 -0.115 0.000 1.293 36 N HA -0.296 4.444 4.740 -0.000 0.000 0.140 36 N C 0.358 175.725 175.510 -0.239 0.000 0.753 36 N CA 2.570 55.524 53.050 -0.160 0.000 0.979 36 N CB -0.912 37.490 38.487 -0.141 0.000 1.228 36 N HN 1.055 nan 8.380 nan 0.000 0.509 37 D N 0.410 120.647 120.400 -0.271 0.000 2.427 37 D HA 0.202 4.842 4.640 -0.000 0.000 0.224 37 D C -0.376 175.751 176.300 -0.289 0.000 1.157 37 D CA 0.028 53.906 54.000 -0.204 0.000 0.828 37 D CB -0.411 40.325 40.800 -0.107 0.000 0.974 37 D HN 0.240 nan 8.370 nan 0.000 0.498 38 V N 0.658 120.194 119.914 -0.630 0.000 2.384 38 V HA 0.271 4.391 4.120 -0.000 0.000 0.287 38 V C 0.085 175.849 176.094 -0.550 0.000 1.020 38 V CA -1.004 60.815 62.300 -0.801 0.000 0.850 38 V CB 1.697 32.465 31.823 -1.757 0.000 0.987 38 V HN -0.011 nan 8.190 nan 0.000 0.436 39 K N 3.490 123.708 120.400 -0.303 0.000 2.130 39 K HA 0.750 5.070 4.320 -0.000 0.000 0.268 39 K C 0.339 176.869 176.600 -0.117 0.000 0.983 39 K CA -0.304 55.884 56.287 -0.165 0.000 0.893 39 K CB 1.418 33.858 32.500 -0.099 0.000 1.066 39 K HN 0.844 nan 8.250 nan 0.000 0.450 40 A N 2.105 124.894 122.820 -0.052 0.000 2.561 40 A HA 0.371 4.691 4.320 -0.000 0.000 0.234 40 A C 1.168 178.747 177.584 -0.009 0.000 1.055 40 A CA 0.967 52.996 52.037 -0.013 0.000 0.756 40 A CB -0.694 18.308 19.000 0.004 0.000 0.986 40 A HN 1.102 nan 8.150 nan 0.000 0.505 41 G N 0.754 109.562 108.800 0.013 0.000 2.234 41 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.235 41 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.235 41 G C 0.641 175.562 174.900 0.035 0.000 0.997 41 G CA 1.001 46.116 45.100 0.024 0.000 0.623 41 G HN 2.214 nan 8.290 nan 0.000 0.514 42 T N -0.216 114.354 114.554 0.026 0.000 2.897 42 T HA 0.655 5.005 4.350 -0.000 0.000 0.294 42 T C 0.309 175.098 174.700 0.149 0.000 1.004 42 T CA 0.542 62.677 62.100 0.060 0.000 1.106 42 T CB 1.853 70.733 68.868 0.020 0.000 0.949 42 T HN 0.467 nan 8.240 nan 0.000 0.520 43 S N 1.691 117.476 115.700 0.142 0.000 2.578 43 S HA 0.721 5.191 4.470 -0.000 0.000 0.283 43 S C 0.840 175.533 174.600 0.154 0.000 1.195 43 S CA -0.482 57.787 58.200 0.115 0.000 1.050 43 S CB 1.437 64.638 63.200 0.003 0.000 1.012 43 S HN 1.088 nan 8.310 nan 0.000 0.511 44 G N 1.145 109.932 108.800 -0.021 0.000 3.356 44 G HA2 0.685 4.645 3.960 -0.000 0.000 0.178 44 G HA3 0.685 4.645 3.960 -0.000 0.000 0.178 44 G C 0.346 175.028 174.900 -0.364 0.000 1.175 44 G CA -0.160 44.811 45.100 -0.216 0.000 0.840 44 G HN 0.858 nan 8.290 nan 0.000 0.658 45 G N -1.561 106.942 108.800 -0.496 0.000 2.508 45 G HA2 0.451 4.411 3.960 -0.000 0.000 0.278 45 G HA3 0.451 4.411 3.960 -0.000 0.000 0.278 45 G C -1.345 173.257 174.900 -0.497 0.000 1.389 45 G CA -0.605 44.315 45.100 -0.300 0.000 1.050 45 G HN 0.401 nan 8.290 nan 0.000 0.522 46 W N -1.049 120.021 121.300 -0.382 0.000 2.736 46 W HA 0.570 5.230 4.660 -0.000 0.000 0.335 46 W C -0.086 176.257 176.519 -0.293 0.000 1.059 46 W CA -0.764 56.349 57.345 -0.388 0.000 1.226 46 W CB 1.745 30.807 29.460 -0.662 0.000 1.416 46 W HN 0.444 nan 8.180 nan 0.000 0.505 47 V N -0.942 118.968 119.914 -0.007 0.000 3.158 47 V HA 0.669 4.789 4.120 -0.000 0.000 0.311 47 V C -0.368 175.763 176.094 0.063 0.000 1.181 47 V CA -0.854 61.457 62.300 0.020 0.000 1.054 47 V CB 2.334 34.132 31.823 -0.042 0.000 1.085 47 V HN 0.625 nan 8.190 nan 0.000 0.446 48 D N -0.288 120.173 120.400 0.102 0.000 2.479 48 D HA 0.671 5.311 4.640 -0.000 0.000 0.218 48 D C 0.027 176.380 176.300 0.088 0.000 1.177 48 D CA 0.580 54.640 54.000 0.099 0.000 0.830 48 D CB 0.882 41.768 40.800 0.143 0.000 1.014 48 D HN 1.396 nan 8.370 nan 0.000 0.503 49 A N -0.316 122.551 122.820 0.077 0.000 2.590 49 A HA 0.294 4.613 4.320 -0.000 0.000 0.294 49 A C -0.408 177.224 177.584 0.080 0.000 1.046 49 A CA -0.496 51.583 52.037 0.070 0.000 0.684 49 A CB 0.721 19.759 19.000 0.064 0.000 1.279 49 A HN -0.095 nan 8.150 nan 0.000 0.415 50 D N 0.402 120.853 120.400 0.085 0.000 2.371 50 D HA -0.118 4.522 4.640 -0.000 0.000 0.221 50 D C 1.121 177.487 176.300 0.109 0.000 0.986 50 D CA 1.577 55.650 54.000 0.122 0.000 0.899 50 D CB 0.105 40.942 40.800 0.062 0.000 0.902 50 D HN 0.627 nan 8.370 nan 0.000 0.530 51 N N -1.126 117.616 118.700 0.070 0.000 2.373 51 N HA -0.073 4.667 4.740 -0.000 0.000 0.181 51 N C 1.616 177.157 175.510 0.052 0.000 1.082 51 N CA 0.170 53.252 53.050 0.053 0.000 0.885 51 N CB -0.124 38.382 38.487 0.032 0.000 0.977 51 N HN -0.117 nan 8.380 nan 0.000 0.462 52 V N 0.120 120.066 119.914 0.053 0.000 2.295 52 V HA -0.053 4.067 4.120 -0.000 0.000 0.246 52 V C 0.819 176.924 176.094 0.018 0.000 1.049 52 V CA 1.060 63.376 62.300 0.026 0.000 1.024 52 V CB -0.484 31.350 31.823 0.019 0.000 0.648 52 V HN 0.385 nan 8.190 nan 0.000 0.447 53 L N 0.023 121.267 121.223 0.036 0.000 2.287 53 L HA 0.475 4.815 4.340 -0.000 0.000 0.287 53 L C 0.204 177.180 176.870 0.176 0.000 1.022 53 L CA 0.121 54.983 54.840 0.037 0.000 0.814 53 L CB 1.363 43.331 42.059 -0.152 0.000 1.217 53 L HN 0.088 nan 8.230 nan 0.000 0.420 54 S N 2.992 118.770 115.700 0.130 0.000 2.549 54 S HA 0.087 4.557 4.470 -0.000 0.000 0.283 54 S C 0.955 175.648 174.600 0.155 0.000 1.320 54 S CA -0.196 58.073 58.200 0.116 0.000 1.058 54 S CB 0.624 63.865 63.200 0.069 0.000 0.882 54 S HN 0.763 nan 8.310 nan 0.000 0.498 55 Q N 2.018 121.849 119.800 0.052 0.000 2.311 55 Q HA 0.064 4.404 4.340 -0.000 0.000 0.203 55 Q C 0.349 176.308 176.000 -0.068 0.000 0.954 55 Q CA 0.963 56.731 55.803 -0.059 0.000 0.885 55 Q CB -0.061 28.571 28.738 -0.178 0.000 0.963 55 Q HN 0.679 nan 8.270 nan 0.000 0.471 56 Q N -0.842 118.942 119.800 -0.027 0.000 2.185 56 Q HA 0.518 4.858 4.340 -0.000 0.000 0.225 56 Q C 0.338 176.341 176.000 0.004 0.000 0.983 56 Q CA 0.474 56.261 55.803 -0.027 0.000 0.950 56 Q CB 0.643 29.373 28.738 -0.013 0.000 1.176 56 Q HN 0.298 nan 8.270 nan 0.000 0.510 57 G N 0.626 109.435 108.800 0.015 0.000 2.752 57 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.234 57 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.234 57 G C -0.503 174.459 174.900 0.103 0.000 1.367 57 G CA -0.055 45.081 45.100 0.059 0.000 0.879 57 G HN 0.659 nan 8.290 nan 0.000 0.563 58 D N -0.132 120.373 120.400 0.175 0.000 2.369 58 D HA 0.142 4.782 4.640 -0.000 0.000 0.211 58 D C 1.813 178.341 176.300 0.381 0.000 1.077 58 D CA 0.740 54.931 54.000 0.319 0.000 0.842 58 D CB -0.667 40.280 40.800 0.246 0.000 0.947 58 D HN 0.890 nan 8.370 nan 0.000 0.509 59 C N 0.511 119.977 119.300 0.277 0.000 2.597 59 C HA 0.319 4.779 4.460 -0.000 0.000 0.412 59 C C 0.396 175.640 174.990 0.424 0.000 1.348 59 C CA -1.004 58.187 59.018 0.287 0.000 1.769 59 C CB -0.458 27.390 27.740 0.181 0.000 2.641 59 C HN 0.383 nan 8.230 nan 0.000 0.612 60 W N 2.599 123.961 121.300 0.103 0.000 3.298 60 W HA 0.552 5.212 4.660 -0.000 0.000 0.302 60 W C -2.240 174.225 176.519 -0.090 0.000 1.255 60 W CA -1.345 55.970 57.345 -0.049 0.000 1.196 60 W CB 1.134 30.500 29.460 -0.157 0.000 1.364 60 W HN 0.669 nan 8.180 nan 0.000 0.566 61 I N 5.193 125.131 120.570 -1.055 0.000 2.359 61 I HA 0.115 4.285 4.170 -0.000 0.000 0.284 61 I C 0.071 175.705 176.117 -0.805 0.000 1.018 61 I CA -0.583 60.324 61.300 -0.655 0.000 1.173 61 I CB 1.013 38.672 38.000 -0.568 0.000 1.326 61 I HN 0.387 nan 8.210 nan 0.000 0.462 62 Y N 2.236 122.464 120.300 -0.120 0.000 2.286 62 Y HA -0.037 4.513 4.550 -0.000 0.000 0.293 62 Y C 1.181 177.134 175.900 0.090 0.000 1.124 62 Y CA 0.301 58.489 58.100 0.147 0.000 1.178 62 Y CB -0.169 38.437 38.460 0.243 0.000 1.010 62 Y HN 0.490 nan 8.280 nan 0.000 0.536 63 D N 0.422 120.945 120.400 0.204 0.000 2.350 63 D HA 0.030 4.670 4.640 -0.000 0.000 0.249 63 D C 0.438 176.821 176.300 0.139 0.000 1.119 63 D CA 0.102 54.200 54.000 0.164 0.000 0.886 63 D CB 0.674 41.561 40.800 0.146 0.000 1.195 63 D HN 0.206 nan 8.370 nan 0.000 0.437 64 E N 1.887 122.201 120.200 0.191 0.000 2.511 64 E HA -0.038 4.312 4.350 -0.000 0.000 0.196 64 E C 0.247 177.124 176.600 0.461 0.000 1.066 64 E CA 0.198 56.781 56.400 0.305 0.000 0.871 64 E CB 0.186 30.065 29.700 0.299 0.000 0.863 64 E HN 0.388 nan 8.360 nan 0.000 0.520 65 N N 0.002 118.870 118.700 0.279 0.000 2.171 65 N HA 0.112 4.852 4.740 -0.000 0.000 0.212 65 N C 0.107 175.686 175.510 0.116 0.000 1.184 65 N CA 0.026 53.213 53.050 0.228 0.000 0.888 65 N CB 0.931 39.527 38.487 0.182 0.000 1.038 65 N HN 0.001 nan 8.380 nan 0.000 0.517 69 F N -0.894 119.037 119.950 -0.032 0.000 3.306 69 F HA 0.823 5.349 4.527 -0.000 0.000 0.326 69 F C 0.630 176.443 175.800 0.021 0.000 1.169 69 F CA -0.633 57.355 58.000 -0.020 0.000 0.883 69 F CB 0.632 39.601 39.000 -0.052 0.000 1.505 69 F HN 2.310 nan 8.300 nan 0.000 0.504 70 A N 0.385 123.276 122.820 0.118 0.000 2.519 70 A HA 0.343 4.663 4.320 -0.000 0.000 0.297 70 A C 1.655 179.230 177.584 -0.016 0.000 1.472 70 A CA 1.652 53.713 52.037 0.040 0.000 0.739 70 A CB -2.274 16.718 19.000 -0.014 0.000 1.096 70 A HN 3.020 nan 8.150 nan 0.000 0.414 71 G N -1.932 106.872 108.800 0.008 0.000 2.179 71 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.260 71 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.260 71 G C 0.537 175.418 174.900 -0.032 0.000 0.977 71 G CA 0.898 45.994 45.100 -0.007 0.000 0.641 71 G HN 1.884 nan 8.290 nan 0.000 0.533 72 T N 0.996 115.514 114.554 -0.060 0.000 2.918 72 T HA 0.491 4.841 4.350 -0.000 0.000 0.302 72 T C 0.073 174.752 174.700 -0.035 0.000 1.045 72 T CA 0.453 62.509 62.100 -0.072 0.000 1.114 72 T CB 1.187 69.984 68.868 -0.118 0.000 0.965 72 T HN 0.378 nan 8.240 nan 0.000 0.540 73 E N 1.767 121.949 120.200 -0.031 0.000 2.283 73 E HA 0.357 4.707 4.350 -0.000 0.000 0.258 73 E C -1.156 175.441 176.600 -0.005 0.000 0.893 73 E CA -0.563 55.831 56.400 -0.010 0.000 0.798 73 E CB 1.281 30.978 29.700 -0.006 0.000 1.242 73 E HN 0.334 nan 8.360 nan 0.000 0.414 74 I N 2.763 123.335 120.570 0.004 0.000 2.336 74 I HA 0.299 4.469 4.170 -0.000 0.000 0.292 74 I C 0.465 176.606 176.117 0.040 0.000 0.991 74 I CA -0.019 61.293 61.300 0.019 0.000 1.227 74 I CB 1.494 39.500 38.000 0.011 0.000 1.366 74 I HN 0.490 nan 8.210 nan 0.000 0.466 75 T N 1.589 116.172 114.554 0.048 0.000 2.778 75 T HA 0.886 5.236 4.350 -0.000 0.000 0.293 75 T C 0.373 175.114 174.700 0.068 0.000 1.144 75 T CA -0.237 61.895 62.100 0.055 0.000 1.010 75 T CB 1.236 70.126 68.868 0.035 0.000 1.325 75 T HN 1.190 nan 8.240 nan 0.000 0.515 76 G N 1.626 110.464 108.800 0.064 0.000 2.556 76 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.283 76 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.283 76 G C 0.107 175.067 174.900 0.099 0.000 1.177 76 G CA 0.311 45.453 45.100 0.070 0.000 0.978 76 G HN 0.980 nan 8.290 nan 0.000 0.554 77 N N 1.868 120.632 118.700 0.107 0.000 2.275 77 N HA 0.466 5.206 4.740 -0.000 0.000 0.236 77 N C 0.706 176.311 175.510 0.158 0.000 1.154 77 N CA 0.626 53.758 53.050 0.136 0.000 0.866 77 N CB 0.808 39.359 38.487 0.107 0.000 1.093 77 N HN 1.042 nan 8.380 nan 0.000 0.515 78 A N 1.440 124.351 122.820 0.152 0.000 2.566 78 A HA 0.067 4.387 4.320 -0.000 0.000 0.245 78 A C 0.520 178.245 177.584 0.234 0.000 1.056 78 A CA 0.305 52.445 52.037 0.171 0.000 0.757 78 A CB 0.158 19.238 19.000 0.133 0.000 0.979 78 A HN 0.154 nan 8.150 nan 0.000 0.508 79 R N 2.607 123.273 120.500 0.277 0.000 2.294 79 R HA 0.442 4.781 4.340 -0.000 0.000 0.319 79 R C -0.960 175.597 176.300 0.427 0.000 0.984 79 R CA -0.590 55.735 56.100 0.375 0.000 0.861 79 R CB 1.275 31.718 30.300 0.239 0.000 1.104 79 R HN 0.580 nan 8.270 nan 0.000 0.451 80 I N 3.714 124.523 120.570 0.398 0.000 2.390 80 I HA 0.174 4.343 4.170 -0.000 0.000 0.283 80 I C 0.554 176.882 176.117 0.351 0.000 1.016 80 I CA -0.374 61.099 61.300 0.287 0.000 1.151 80 I CB 1.242 39.321 38.000 0.133 0.000 1.293 80 I HN 0.608 nan 8.210 nan 0.000 0.458 81 T N 2.544 117.287 114.554 0.315 0.000 2.932 81 T HA 0.730 5.080 4.350 -0.000 0.000 0.289 81 T C -0.314 174.486 174.700 0.166 0.000 1.039 81 T CA -0.454 61.803 62.100 0.261 0.000 1.024 81 T CB 2.469 71.494 68.868 0.261 0.000 1.090 81 T HN 0.389 nan 8.240 nan 0.000 0.496 82 Q N -0.213 119.676 119.800 0.148 0.000 1.479 82 Q HA -0.086 4.254 4.340 -0.000 0.000 0.072 82 Q C -2.907 173.148 176.000 0.091 0.000 1.246 82 Q CA 0.423 56.289 55.803 0.105 0.000 0.195 82 Q CB -1.627 27.155 28.738 0.074 0.000 5.079 82 Q HN 0.679 nan 8.270 nan 0.000 0.297 83 P HA 0.050 nan 4.420 nan 0.000 0.258 83 P C -0.626 176.710 177.300 0.060 0.000 1.187 83 P CA 0.377 63.525 63.100 0.079 0.000 0.767 83 P CB 0.335 32.082 31.700 0.078 0.000 0.770 84 C N 2.709 122.045 119.300 0.060 0.000 3.080 84 C HA 0.664 5.124 4.460 -0.000 0.000 0.307 84 C C -0.197 174.833 174.990 0.067 0.000 1.311 84 C CA -0.181 58.864 59.018 0.045 0.000 1.533 84 C CB 2.211 29.966 27.740 0.024 0.000 1.970 84 C HN 0.373 nan 8.230 nan 0.000 0.467 85 T N 2.632 117.226 114.554 0.066 0.000 2.965 85 T HA 0.599 4.949 4.350 -0.000 0.000 0.306 85 T C -1.284 173.414 174.700 -0.004 0.000 0.991 85 T CA -0.212 61.967 62.100 0.133 0.000 1.001 85 T CB 0.523 69.540 68.868 0.249 0.000 0.984 85 T HN 0.330 nan 8.240 nan 0.000 0.446 86 L N 5.147 126.336 121.223 -0.057 0.000 2.349 86 L HA 0.771 5.111 4.340 -0.000 0.000 0.278 86 L C -0.749 175.875 176.870 -0.410 0.000 0.996 86 L CA -0.895 53.789 54.840 -0.259 0.000 0.825 86 L CB 0.792 42.755 42.059 -0.160 0.000 1.243 86 L HN 0.719 nan 8.230 nan 0.000 0.412 87 Y N 0.962 120.967 120.300 -0.491 0.000 2.624 87 Y HA 0.628 5.178 4.550 -0.000 0.000 0.334 87 Y C -0.539 175.143 175.900 -0.364 0.000 1.155 87 Y CA -1.865 55.809 58.100 -0.709 0.000 1.046 87 Y CB 1.409 39.053 38.460 -1.361 0.000 1.316 87 Y HN 0.482 nan 8.280 nan 0.000 0.457 88 N N 2.827 121.475 118.700 -0.087 0.000 2.623 88 N HA -0.193 4.547 4.740 -0.000 0.000 0.271 88 N C -1.018 174.452 175.510 -0.067 0.000 1.206 88 N CA 0.785 53.824 53.050 -0.019 0.000 0.666 88 N CB -1.079 37.451 38.487 0.072 0.000 0.887 88 N HN 0.915 nan 8.380 nan 0.000 0.554 89 N N -2.766 115.897 118.700 -0.061 0.000 2.716 89 N HA -0.198 4.542 4.740 -0.000 0.000 0.250 89 N C -0.194 175.273 175.510 -0.072 0.000 1.033 89 N CA 0.954 53.972 53.050 -0.053 0.000 0.727 89 N CB -1.005 37.463 38.487 -0.032 0.000 0.950 89 N HN 0.355 nan 8.380 nan 0.000 0.541 90 V N 0.348 120.200 119.914 -0.103 0.000 2.732 90 V HA 0.295 4.415 4.120 -0.000 0.000 0.297 90 V C 0.884 176.935 176.094 -0.071 0.000 1.060 90 V CA -0.065 62.171 62.300 -0.106 0.000 1.038 90 V CB 1.584 33.312 31.823 -0.158 0.000 1.003 90 V HN 0.184 nan 8.190 nan 0.000 0.481 91 R N 3.340 123.807 120.500 -0.054 0.000 2.513 91 R HA 0.709 5.049 4.340 -0.000 0.000 0.301 91 R C -1.674 174.615 176.300 -0.018 0.000 0.968 91 R CA -0.345 55.736 56.100 -0.033 0.000 0.872 91 R CB 1.526 31.808 30.300 -0.030 0.000 1.177 91 R HN 0.527 nan 8.270 nan 0.000 0.444 92 I N 2.013 122.581 120.570 -0.004 0.000 2.500 92 I HA 0.636 4.806 4.170 -0.000 0.000 0.286 92 I C 0.354 176.492 176.117 0.035 0.000 1.063 92 I CA -0.293 61.019 61.300 0.019 0.000 1.062 92 I CB 2.036 40.049 38.000 0.022 0.000 1.223 92 I HN 0.716 nan 8.210 nan 0.000 0.435 93 G N 2.330 111.157 108.800 0.045 0.000 3.085 93 G HA2 0.606 4.566 3.960 -0.000 0.000 0.264 93 G HA3 0.606 4.566 3.960 -0.000 0.000 0.264 93 G C -0.637 174.303 174.900 0.066 0.000 1.206 93 G CA -0.280 44.850 45.100 0.051 0.000 0.809 93 G HN 0.490 nan 8.290 nan 0.000 0.592 94 D N -0.368 120.066 120.400 0.057 0.000 3.574 94 D HA -0.278 4.362 4.640 -0.000 0.000 0.153 94 D C 0.592 176.939 176.300 0.079 0.000 0.965 94 D CA 1.833 55.870 54.000 0.062 0.000 1.047 94 D CB -0.489 40.347 40.800 0.061 0.000 0.492 94 D HN 0.495 nan 8.370 nan 0.000 0.492 95 N N 0.443 119.194 118.700 0.085 0.000 2.328 95 N HA 0.211 4.951 4.740 -0.000 0.000 0.247 95 N C -0.806 174.781 175.510 0.128 0.000 1.165 95 N CA -0.060 53.047 53.050 0.094 0.000 0.873 95 N CB 0.316 38.847 38.487 0.073 0.000 1.125 95 N HN 0.155 nan 8.380 nan 0.000 0.513 96 V N 0.938 120.935 119.914 0.139 0.000 3.032 96 V HA 0.006 4.126 4.120 -0.000 0.000 0.307 96 V C -0.175 176.082 176.094 0.271 0.000 1.097 96 V CA 0.166 62.569 62.300 0.172 0.000 1.191 96 V CB 0.379 32.279 31.823 0.129 0.000 0.964 96 V HN 0.373 nan 8.190 nan 0.000 0.494 97 W N 5.707 127.032 121.300 0.041 0.000 2.647 97 W HA 0.655 5.315 4.660 -0.000 0.000 0.328 97 W C -1.152 175.383 176.519 0.027 0.000 1.018 97 W CA -1.548 55.819 57.345 0.037 0.000 1.245 97 W CB 0.924 30.399 29.460 0.024 0.000 1.356 97 W HN 0.354 nan 8.180 nan 0.000 0.443 98 I N 5.841 126.455 120.570 0.074 0.000 2.389 98 I HA 0.228 4.398 4.170 -0.000 0.000 0.288 98 I C -0.811 175.169 176.117 -0.228 0.000 0.999 98 I CA -0.577 60.632 61.300 -0.151 0.000 1.129 98 I CB 1.840 39.830 38.000 -0.016 0.000 1.288 98 I HN 0.263 nan 8.210 nan 0.000 0.444 99 D N 5.738 125.888 120.400 -0.416 0.000 2.696 99 D HA 0.258 4.898 4.640 -0.000 0.000 0.251 99 D C 0.151 176.347 176.300 -0.174 0.000 1.188 99 D CA -0.564 53.266 54.000 -0.284 0.000 0.876 99 D CB 1.356 41.830 40.800 -0.544 0.000 1.334 99 D HN 0.451 nan 8.370 nan 0.000 0.540 100 R N 1.974 122.437 120.500 -0.061 0.000 3.109 100 R HA -0.160 4.180 4.340 -0.000 0.000 0.241 100 R C -1.502 174.762 176.300 -0.059 0.000 0.882 100 R CA 1.046 57.125 56.100 -0.035 0.000 0.604 100 R CB -1.478 28.806 30.300 -0.028 0.000 1.040 100 R HN 0.386 nan 8.270 nan 0.000 0.480 101 A N 0.904 123.688 122.820 -0.060 0.000 2.527 101 A HA 0.623 4.942 4.320 -0.000 0.000 0.293 101 A C -1.289 176.270 177.584 -0.042 0.000 1.117 101 A CA -0.887 51.111 52.037 -0.065 0.000 0.723 101 A CB 1.540 20.476 19.000 -0.107 0.000 1.313 101 A HN 0.353 nan 8.150 nan 0.000 0.411 102 D N 0.933 121.308 120.400 -0.042 0.000 2.362 102 D HA 0.611 5.251 4.640 -0.000 0.000 0.247 102 D C -0.938 175.296 176.300 -0.111 0.000 1.050 102 D CA 0.188 54.159 54.000 -0.049 0.000 0.839 102 D CB 1.703 42.506 40.800 0.005 0.000 1.283 102 D HN 0.413 nan 8.370 nan 0.000 0.477 103 I N 1.388 121.845 120.570 -0.189 0.000 2.569 103 I HA 0.302 4.472 4.170 -0.000 0.000 0.290 103 I C -0.124 175.740 176.117 -0.421 0.000 1.088 103 I CA -0.542 60.621 61.300 -0.228 0.000 1.047 103 I CB 1.975 39.880 38.000 -0.159 0.000 1.237 103 I HN 0.362 nan 8.210 nan 0.000 0.421 104 S N 2.648 118.106 115.700 -0.402 0.000 2.643 104 S HA 0.525 4.995 4.470 -0.000 0.000 0.270 104 S C -1.252 173.191 174.600 -0.262 0.000 1.166 104 S CA -0.770 57.106 58.200 -0.541 0.000 0.815 104 S CB 2.142 64.730 63.200 -1.021 0.000 1.139 104 S HN 0.653 nan 8.310 nan 0.000 0.472 105 D N 0.241 120.524 120.400 -0.194 0.000 2.760 105 D HA -0.010 4.630 4.640 -0.000 0.000 0.244 105 D C 1.000 177.261 176.300 -0.065 0.000 1.123 105 D CA 2.206 56.160 54.000 -0.076 0.000 0.719 105 D CB -1.706 39.073 40.800 -0.034 0.000 1.045 105 D HN 1.997 nan 8.370 nan 0.000 0.426 106 G N -1.284 107.471 108.800 -0.075 0.000 2.168 106 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.257 106 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.257 106 G C 0.548 175.415 174.900 -0.055 0.000 0.997 106 G CA 0.709 45.775 45.100 -0.057 0.000 0.708 106 G HN 1.353 nan 8.290 nan 0.000 0.520 107 A N -0.115 122.663 122.820 -0.070 0.000 2.440 107 A HA 0.686 5.005 4.320 -0.000 0.000 0.251 107 A C 0.768 178.326 177.584 -0.043 0.000 1.089 107 A CA 0.152 52.157 52.037 -0.052 0.000 0.779 107 A CB 0.277 19.237 19.000 -0.066 0.000 1.022 107 A HN 0.565 nan 8.150 nan 0.000 0.492 108 R N 1.936 122.425 120.500 -0.019 0.000 2.337 108 R HA 0.461 4.801 4.340 -0.000 0.000 0.319 108 R C -1.585 174.728 176.300 0.021 0.000 0.954 108 R CA -0.460 55.632 56.100 -0.013 0.000 0.840 108 R CB 1.195 31.477 30.300 -0.030 0.000 1.164 108 R HN 0.545 nan 8.270 nan 0.000 0.472 109 I N 2.100 122.684 120.570 0.023 0.000 2.321 109 I HA 0.268 4.438 4.170 -0.000 0.000 0.291 109 I C 0.045 176.202 176.117 0.067 0.000 0.998 109 I CA 0.245 61.578 61.300 0.056 0.000 1.227 109 I CB 1.649 39.670 38.000 0.035 0.000 1.368 109 I HN 0.582 nan 8.210 nan 0.000 0.466 110 S N 3.460 119.226 115.700 0.109 0.000 2.810 110 S HA 0.667 5.137 4.470 -0.000 0.000 0.315 110 S C -0.366 174.311 174.600 0.129 0.000 1.138 110 S CA -0.821 57.438 58.200 0.098 0.000 0.889 110 S CB 1.597 64.831 63.200 0.056 0.000 1.236 110 S HN 0.675 nan 8.310 nan 0.000 0.548 111 D N 1.334 121.797 120.400 0.104 0.000 3.771 111 D HA -0.189 4.451 4.640 -0.000 0.000 0.145 111 D C -0.240 176.123 176.300 0.104 0.000 0.892 111 D CA 1.360 55.423 54.000 0.105 0.000 1.080 111 D CB -0.924 39.958 40.800 0.137 0.000 0.498 111 D HN 0.628 nan 8.370 nan 0.000 0.499 112 N N 0.652 119.416 118.700 0.106 0.000 2.321 112 N HA 0.220 4.960 4.740 -0.000 0.000 0.242 112 N C -0.256 175.326 175.510 0.119 0.000 1.141 112 N CA -0.004 53.110 53.050 0.107 0.000 0.864 112 N CB 0.848 39.388 38.487 0.089 0.000 1.100 112 N HN 0.082 nan 8.380 nan 0.000 0.510 113 V N 1.176 121.159 119.914 0.116 0.000 2.999 113 V HA 0.077 4.197 4.120 -0.000 0.000 0.307 113 V C 0.727 176.888 176.094 0.112 0.000 1.084 113 V CA 0.452 62.810 62.300 0.097 0.000 1.155 113 V CB 1.027 32.901 31.823 0.085 0.000 0.975 113 V HN 0.185 nan 8.190 nan 0.000 0.490 114 T N 4.820 119.409 114.554 0.059 0.000 2.879 114 T HA 0.662 5.012 4.350 -0.000 0.000 0.290 114 T C -0.834 173.797 174.700 -0.115 0.000 0.993 114 T CA -0.194 61.900 62.100 -0.009 0.000 0.975 114 T CB 1.156 70.038 68.868 0.023 0.000 0.981 114 T HN 0.299 nan 8.240 nan 0.000 0.439 115 I N 3.089 123.534 120.570 -0.208 0.000 2.439 115 I HA 0.437 4.607 4.170 -0.000 0.000 0.285 115 I C -0.219 175.708 176.117 -0.317 0.000 1.021 115 I CA -0.385 60.798 61.300 -0.195 0.000 1.091 115 I CB 1.994 39.917 38.000 -0.128 0.000 1.242 115 I HN 0.532 nan 8.210 nan 0.000 0.439 116 Q N 3.808 123.433 119.800 -0.292 0.000 2.347 116 Q HA 0.492 4.832 4.340 -0.000 0.000 0.271 116 Q C -0.175 175.707 176.000 -0.197 0.000 1.064 116 Q CA -0.492 55.117 55.803 -0.324 0.000 0.800 116 Q CB 1.710 30.196 28.738 -0.420 0.000 1.304 116 Q HN 0.628 nan 8.270 nan 0.000 0.438 117 S N 1.138 116.741 115.700 -0.161 0.000 3.462 117 S HA -0.177 4.293 4.470 -0.000 0.000 0.370 117 S C -0.565 173.972 174.600 -0.104 0.000 1.028 117 S CA 1.253 59.385 58.200 -0.112 0.000 1.119 117 S CB -1.363 61.772 63.200 -0.108 0.000 0.906 117 S HN 0.645 nan 8.310 nan 0.000 0.471 118 S N -0.134 115.507 115.700 -0.098 0.000 2.806 118 S HA 0.861 5.331 4.470 -0.000 0.000 0.306 118 S C -0.346 174.220 174.600 -0.058 0.000 1.167 118 S CA -0.312 57.843 58.200 -0.075 0.000 0.847 118 S CB 2.234 65.388 63.200 -0.078 0.000 1.216 118 S HN 0.722 nan 8.310 nan 0.000 0.532 119 S N -0.129 115.547 115.700 -0.041 0.000 2.541 119 S HA 0.819 5.289 4.470 -0.000 0.000 0.280 119 S C -1.433 173.143 174.600 -0.040 0.000 1.112 119 S CA -0.645 57.532 58.200 -0.038 0.000 0.925 119 S CB 1.345 64.535 63.200 -0.016 0.000 1.067 119 S HN 0.469 nan 8.310 nan 0.000 0.479 120 V N 2.590 122.470 119.914 -0.058 0.000 2.638 120 V HA 0.720 4.840 4.120 -0.000 0.000 0.306 120 V C -0.219 175.829 176.094 -0.076 0.000 1.052 120 V CA -0.602 61.665 62.300 -0.055 0.000 0.885 120 V CB 1.767 33.556 31.823 -0.056 0.000 0.999 120 V HN 1.014 nan 8.190 nan 0.000 0.424 121 R N 3.401 123.868 120.500 -0.055 0.000 2.604 121 R HA 0.607 4.947 4.340 -0.000 0.000 0.281 121 R C -1.163 175.114 176.300 -0.038 0.000 1.020 121 R CA -0.164 55.899 56.100 -0.061 0.000 0.899 121 R CB 1.584 31.861 30.300 -0.039 0.000 1.205 121 R HN 0.801 nan 8.270 nan 0.000 0.450 122 E N 1.097 121.271 120.200 -0.043 0.000 8.579 122 E HA -0.192 4.158 4.350 -0.000 0.000 0.541 122 E C -1.445 175.143 176.600 -0.020 0.000 1.412 122 E CA 0.275 56.662 56.400 -0.021 0.000 2.608 122 E CB -0.273 29.427 29.700 -0.001 0.000 0.975 122 E HN 0.814 nan 8.360 nan 0.000 0.263 123 E N 0.822 121.016 120.200 -0.010 0.000 2.271 123 E HA 0.180 4.530 4.350 -0.000 0.000 0.255 123 E C -0.001 176.600 176.600 0.002 0.000 1.177 123 E CA 0.476 56.870 56.400 -0.009 0.000 0.946 123 E CB -0.524 29.172 29.700 -0.008 0.000 1.009 123 E HN 0.482 nan 8.360 nan 0.000 0.451 124 C N 1.401 120.703 119.300 0.005 0.000 3.323 124 C HA 0.926 5.385 4.460 -0.000 0.000 0.324 124 C C -0.740 174.276 174.990 0.043 0.000 1.428 124 C CA -0.853 58.182 59.018 0.028 0.000 1.368 124 C CB 0.961 28.721 27.740 0.033 0.000 1.731 124 C HN 0.675 nan 8.230 nan 0.000 0.455 125 A N 1.153 124.030 122.820 0.096 0.000 2.375 125 A HA 0.793 5.113 4.320 -0.000 0.000 0.291 125 A C -0.990 176.778 177.584 0.306 0.000 1.160 125 A CA -0.313 51.823 52.037 0.165 0.000 0.747 125 A CB 0.250 19.323 19.000 0.121 0.000 1.170 125 A HN 0.869 nan 8.150 nan 0.000 0.458 126 I N 4.279 124.999 120.570 0.251 0.000 2.354 126 I HA 0.512 4.681 4.170 -0.000 0.000 0.286 126 I C -0.460 175.822 176.117 0.275 0.000 1.007 126 I CA -0.553 60.862 61.300 0.192 0.000 1.167 126 I CB 0.662 38.714 38.000 0.088 0.000 1.320 126 I HN 0.798 nan 8.210 nan 0.000 0.458 127 Y N 3.986 124.334 120.300 0.080 0.000 2.974 127 Y HA 0.921 5.471 4.550 -0.000 0.000 0.310 127 Y C 0.622 176.585 175.900 0.104 0.000 1.526 127 Y CA -0.789 57.348 58.100 0.061 0.000 1.087 127 Y CB -0.061 38.405 38.460 0.009 0.000 1.404 127 Y HN 0.690 nan 8.280 nan 0.000 0.491 128 G N 0.500 109.425 108.800 0.208 0.000 2.528 128 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.262 128 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.262 128 G C -0.457 174.489 174.900 0.077 0.000 1.200 128 G CA 0.374 45.540 45.100 0.109 0.000 0.951 128 G HN 0.837 nan 8.290 nan 0.000 0.566 129 D N 1.791 122.217 120.400 0.044 0.000 2.463 129 D HA 0.488 5.128 4.640 -0.000 0.000 0.224 129 D C 1.233 177.547 176.300 0.023 0.000 1.174 129 D CA 0.673 54.700 54.000 0.044 0.000 0.829 129 D CB 0.144 40.968 40.800 0.040 0.000 0.993 129 D HN 0.875 nan 8.370 nan 0.000 0.497 130 A N 1.176 123.999 122.820 0.004 0.000 2.520 130 A HA 0.208 4.528 4.320 -0.000 0.000 0.235 130 A C 0.499 178.083 177.584 -0.000 0.000 1.065 130 A CA 0.246 52.273 52.037 -0.016 0.000 0.764 130 A CB 0.402 19.381 19.000 -0.035 0.000 1.002 130 A HN 0.101 nan 8.150 nan 0.000 0.502 131 R N 1.475 121.966 120.500 -0.015 0.000 2.451 131 R HA 0.478 4.818 4.340 -0.000 0.000 0.307 131 R C -1.776 174.501 176.300 -0.039 0.000 0.965 131 R CA -0.619 55.469 56.100 -0.020 0.000 0.865 131 R CB 1.964 32.259 30.300 -0.010 0.000 1.174 131 R HN 0.417 nan 8.270 nan 0.000 0.455 132 V N 6.050 125.932 119.914 -0.054 0.000 2.334 132 V HA 0.489 4.609 4.120 -0.000 0.000 0.281 132 V C -0.098 175.943 176.094 -0.089 0.000 1.016 132 V CA -0.453 61.812 62.300 -0.059 0.000 0.832 132 V CB 1.232 33.025 31.823 -0.050 0.000 0.999 132 V HN 0.578 nan 8.190 nan 0.000 0.439 133 L N 2.333 123.507 121.223 -0.082 0.000 2.301 133 L HA 0.598 4.938 4.340 -0.000 0.000 0.249 133 L C 0.636 177.448 176.870 -0.097 0.000 1.069 133 L CA -1.120 53.658 54.840 -0.103 0.000 0.865 133 L CB 1.198 43.200 42.059 -0.094 0.000 1.467 133 L HN 0.639 nan 8.230 nan 0.000 0.419 134 N N 1.461 120.093 118.700 -0.114 0.000 2.652 134 N HA -0.251 4.489 4.740 -0.000 0.000 0.281 134 N C -0.434 174.944 175.510 -0.221 0.000 1.084 134 N CA 0.781 53.747 53.050 -0.139 0.000 0.775 134 N CB -0.231 38.194 38.487 -0.104 0.000 0.923 134 N HN 0.800 nan 8.380 nan 0.000 0.558 135 Q N -1.629 118.047 119.800 -0.206 0.000 2.503 135 Q HA -0.185 4.155 4.340 -0.000 0.000 0.267 135 Q C -0.662 175.274 176.000 -0.106 0.000 1.030 135 Q CA 0.982 56.646 55.803 -0.232 0.000 1.041 135 Q CB -1.641 26.779 28.738 -0.530 0.000 1.406 135 Q HN 0.541 nan 8.270 nan 0.000 0.524 136 S N 0.618 116.289 115.700 -0.049 0.000 2.592 136 S HA 0.328 4.798 4.470 -0.000 0.000 0.271 136 S C 0.133 174.747 174.600 0.023 0.000 1.326 136 S CA -0.520 57.693 58.200 0.020 0.000 1.024 136 S CB 1.340 64.539 63.200 -0.001 0.000 0.921 136 S HN 0.338 nan 8.310 nan 0.000 0.527 137 E N 1.942 122.176 120.200 0.057 0.000 2.216 137 E HA 0.402 4.752 4.350 -0.000 0.000 0.260 137 E C -1.462 175.153 176.600 0.026 0.000 0.880 137 E CA -0.397 56.027 56.400 0.040 0.000 0.765 137 E CB 0.592 30.331 29.700 0.063 0.000 1.174 137 E HN 0.523 nan 8.360 nan 0.000 0.417 138 I N 5.613 126.184 120.570 0.002 0.000 2.359 138 I HA 0.250 4.420 4.170 -0.000 0.000 0.284 138 I C -0.869 175.237 176.117 -0.018 0.000 1.018 138 I CA -0.907 60.389 61.300 -0.006 0.000 1.173 138 I CB 1.206 39.202 38.000 -0.005 0.000 1.326 138 I HN 0.454 nan 8.210 nan 0.000 0.462 139 L N 7.219 128.423 121.223 -0.033 0.000 2.337 139 L HA 0.657 4.997 4.340 -0.000 0.000 0.269 139 L C 0.268 177.120 176.870 -0.030 0.000 1.018 139 L CA -0.171 54.647 54.840 -0.036 0.000 0.876 139 L CB 0.918 42.944 42.059 -0.055 0.000 1.236 139 L HN 0.639 nan 8.230 nan 0.000 0.436 140 A N 4.059 126.877 122.820 -0.003 0.000 2.304 140 A HA 0.764 5.084 4.320 -0.000 0.000 0.271 140 A C -0.431 177.180 177.584 0.044 0.000 1.091 140 A CA -0.133 51.918 52.037 0.023 0.000 0.812 140 A CB 0.710 19.722 19.000 0.020 0.000 1.056 140 A HN 0.769 nan 8.150 nan 0.000 0.489 151 I N 0.497 121.064 120.570 -0.005 0.000 2.676 151 I HA 0.548 4.718 4.170 -0.000 0.000 0.309 151 I C -0.304 175.833 176.117 0.034 0.000 0.990 151 I CA -1.236 60.071 61.300 0.012 0.000 1.168 151 I CB 1.248 39.252 38.000 0.006 0.000 1.343 151 I HN 0.746 nan 8.210 nan 0.000 0.482 152 L N 3.901 125.152 121.223 0.047 0.000 2.513 152 L HA 0.169 4.509 4.340 -0.000 0.000 0.272 152 L C -0.633 176.295 176.870 0.097 0.000 1.187 152 L CA 0.566 55.446 54.840 0.067 0.000 0.895 152 L CB 0.155 42.249 42.059 0.058 0.000 1.147 152 L HN 0.723 nan 8.230 nan 0.000 0.483 153 Q N 6.532 126.415 119.800 0.138 0.000 2.347 153 Q HA 0.582 4.922 4.340 -0.000 0.000 0.271 153 Q C -1.323 174.809 176.000 0.220 0.000 1.064 153 Q CA -0.634 55.304 55.803 0.225 0.000 0.800 153 Q CB 2.978 31.902 28.738 0.311 0.000 1.304 153 Q HN 0.629 nan 8.270 nan 0.000 0.438 154 I N 3.351 124.029 120.570 0.180 0.000 2.468 154 I HA 0.438 4.608 4.170 -0.000 0.000 0.284 154 I C -1.118 174.985 176.117 -0.023 0.000 1.038 154 I CA -0.768 60.556 61.300 0.041 0.000 1.083 154 I CB 0.641 38.651 38.000 0.018 0.000 1.223 154 I HN 0.659 nan 8.210 nan 0.000 0.443 155 Y N 3.108 123.242 120.300 -0.278 0.000 3.059 155 Y HA 0.621 5.171 4.550 -0.000 0.000 0.301 155 Y C 0.122 175.889 175.900 -0.221 0.000 1.677 155 Y CA -1.043 56.766 58.100 -0.484 0.000 1.079 155 Y CB 0.146 37.884 38.460 -1.203 0.000 1.534 155 Y HN 0.476 nan 8.280 nan 0.000 0.473 156 D N -0.224 120.164 120.400 -0.020 0.000 3.955 156 D HA -0.263 4.377 4.640 -0.000 0.000 0.142 156 D C 0.237 176.515 176.300 -0.037 0.000 0.877 156 D CA 1.883 55.882 54.000 -0.002 0.000 1.100 156 D CB -0.785 39.992 40.800 -0.039 0.000 0.533 156 D HN 0.805 nan 8.370 nan 0.000 0.546 157 R N 0.810 121.271 120.500 -0.064 0.000 2.613 157 R HA 0.601 4.941 4.340 -0.000 0.000 0.361 157 R C 0.032 176.289 176.300 -0.071 0.000 1.072 157 R CA 0.219 56.288 56.100 -0.052 0.000 1.089 157 R CB 0.925 31.199 30.300 -0.043 0.000 1.343 157 R HN 0.339 nan 8.270 nan 0.000 0.571 158 A N 1.122 123.882 122.820 -0.101 0.000 2.531 158 A HA 0.186 4.506 4.320 -0.000 0.000 0.236 158 A C 0.023 177.568 177.584 -0.064 0.000 1.062 158 A CA 0.633 52.610 52.037 -0.100 0.000 0.760 158 A CB 0.300 19.224 19.000 -0.126 0.000 0.995 158 A HN 0.125 nan 8.150 nan 0.000 0.501 159 T N 2.403 116.924 114.554 -0.055 0.000 2.815 159 T HA 0.487 4.837 4.350 -0.000 0.000 0.289 159 T C -0.565 174.110 174.700 -0.043 0.000 1.000 159 T CA -0.310 61.765 62.100 -0.041 0.000 0.958 159 T CB 1.068 69.916 68.868 -0.032 0.000 0.944 159 T HN 0.445 nan 8.240 nan 0.000 0.442 160 V N 4.577 124.467 119.914 -0.040 0.000 2.398 160 V HA 0.570 4.690 4.120 -0.000 0.000 0.286 160 V C -0.060 176.007 176.094 -0.045 0.000 1.026 160 V CA -0.898 61.381 62.300 -0.036 0.000 0.868 160 V CB 1.581 33.391 31.823 -0.022 0.000 0.982 160 V HN 0.766 nan 8.190 nan 0.000 0.443 161 N N 2.722 121.388 118.700 -0.057 0.000 2.410 161 N HA 0.258 4.997 4.740 -0.000 0.000 0.287 161 N C 0.014 175.487 175.510 -0.063 0.000 1.044 161 N CA -0.510 52.494 53.050 -0.077 0.000 0.881 161 N CB 0.718 39.135 38.487 -0.116 0.000 1.405 161 N HN 0.889 nan 8.380 nan 0.000 0.490 162 H N 1.015 119.996 119.070 -0.148 0.000 2.527 162 H HA -0.181 4.375 4.556 -0.000 0.000 0.321 162 H C -0.987 174.302 175.328 -0.063 0.000 1.092 162 H CA 0.942 56.925 56.048 -0.107 0.000 1.118 162 H CB -0.630 29.017 29.762 -0.190 0.000 1.536 162 H HN 0.328 nan 8.280 nan 0.000 0.407 163 S N 0.608 116.374 115.700 0.111 0.000 2.634 163 S HA 0.510 4.980 4.470 -0.000 0.000 0.296 163 S C -0.241 174.444 174.600 0.141 0.000 1.104 163 S CA -0.997 57.245 58.200 0.070 0.000 0.920 163 S CB 2.377 65.591 63.200 0.023 0.000 1.111 163 S HN 0.469 nan 8.310 nan 0.000 0.493 164 R N 1.572 122.210 120.500 0.229 0.000 2.320 164 R HA 0.521 4.861 4.340 -0.000 0.000 0.319 164 R C -1.741 174.661 176.300 0.170 0.000 0.969 164 R CA -0.453 55.805 56.100 0.264 0.000 0.857 164 R CB 0.069 30.662 30.300 0.489 0.000 1.160 164 R HN 0.446 nan 8.270 nan 0.000 0.491 165 I N 4.841 125.452 120.570 0.070 0.000 2.377 165 I HA 0.372 4.542 4.170 -0.000 0.000 0.293 165 I C -0.355 175.737 176.117 -0.043 0.000 0.987 165 I CA -0.560 60.756 61.300 0.027 0.000 1.185 165 I CB 1.851 39.869 38.000 0.031 0.000 1.341 165 I HN 0.270 nan 8.210 nan 0.000 0.455 166 V N 5.088 124.933 119.914 -0.115 0.000 3.160 166 V HA 0.575 4.695 4.120 -0.000 0.000 0.310 166 V C 0.160 176.128 176.094 -0.209 0.000 1.181 166 V CA -0.563 61.574 62.300 -0.272 0.000 1.047 166 V CB 1.640 33.111 31.823 -0.586 0.000 1.068 166 V HN 1.011 nan 8.190 nan 0.000 0.441 167 H N 0.636 119.720 119.070 0.023 0.000 1.453 167 H HA -0.276 4.280 4.556 -0.000 0.000 0.090 167 H C 0.474 175.815 175.328 0.022 0.000 0.621 167 H CA 1.469 57.537 56.048 0.034 0.000 1.901 167 H CB -0.749 29.058 29.762 0.074 0.000 2.257 167 H HN 0.709 nan 8.280 nan 0.000 0.961 168 Q N 1.004 120.911 119.800 0.178 0.000 2.129 168 Q HA 0.402 4.742 4.340 -0.000 0.000 0.274 168 Q C -0.777 175.260 176.000 0.063 0.000 0.854 168 Q CA -0.137 55.710 55.803 0.074 0.000 1.123 168 Q CB 1.973 30.720 28.738 0.015 0.000 1.226 168 Q HN 0.125 nan 8.270 nan 0.000 0.454 169 V N 2.125 122.089 119.914 0.083 0.000 2.901 169 V HA -0.067 4.053 4.120 -0.000 0.000 0.307 169 V C 0.360 176.511 176.094 0.096 0.000 1.084 169 V CA 0.510 62.861 62.300 0.085 0.000 1.184 169 V CB 0.809 32.679 31.823 0.080 0.000 0.941 169 V HN 0.345 nan 8.190 nan 0.000 0.493 170 Q N 4.661 124.535 119.800 0.125 0.000 2.325 170 Q HA 0.589 4.929 4.340 -0.000 0.000 0.270 170 Q C -1.214 174.913 176.000 0.211 0.000 1.020 170 Q CA -0.312 55.598 55.803 0.178 0.000 0.785 170 Q CB 2.295 31.149 28.738 0.194 0.000 1.259 170 Q HN 0.586 nan 8.270 nan 0.000 0.452 171 L N 4.407 125.720 121.223 0.150 0.000 2.376 171 L HA 0.605 4.945 4.340 -0.000 0.000 0.275 171 L C -0.813 176.011 176.870 -0.076 0.000 0.987 171 L CA -0.894 53.971 54.840 0.041 0.000 0.828 171 L CB 0.812 42.867 42.059 -0.006 0.000 1.249 171 L HN 0.621 nan 8.230 nan 0.000 0.409 172 Y N 1.242 121.321 120.300 -0.369 0.000 3.044 172 Y HA 0.855 5.405 4.550 -0.000 0.000 0.295 172 Y C 0.722 176.444 175.900 -0.297 0.000 1.754 172 Y CA -0.553 57.183 58.100 -0.607 0.000 1.082 172 Y CB -0.018 37.664 38.460 -1.297 0.000 1.973 172 Y HN 0.659 nan 8.280 nan 0.000 0.427 173 G N 1.179 109.890 108.800 -0.149 0.000 2.591 173 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.298 173 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.298 173 G C -0.028 174.740 174.900 -0.221 0.000 1.195 173 G CA 0.574 45.568 45.100 -0.176 0.000 0.989 173 G HN 0.957 nan 8.290 nan 0.000 0.551 174 N N 1.922 120.436 118.700 -0.310 0.000 2.338 174 N HA 0.449 5.189 4.740 -0.000 0.000 0.251 174 N C 0.709 176.109 175.510 -0.183 0.000 1.199 174 N CA 0.500 53.400 53.050 -0.250 0.000 0.879 174 N CB 0.943 39.221 38.487 -0.349 0.000 1.159 174 N HN 0.956 nan 8.380 nan 0.000 0.514 175 A N 0.850 123.557 122.820 -0.189 0.000 2.561 175 A HA 0.188 4.508 4.320 -0.000 0.000 0.234 175 A C 0.334 177.865 177.584 -0.089 0.000 1.055 175 A CA 0.719 52.672 52.037 -0.140 0.000 0.756 175 A CB 0.096 19.005 19.000 -0.152 0.000 0.986 175 A HN 0.112 nan 8.150 nan 0.000 0.505 176 T N 3.585 118.103 114.554 -0.060 0.000 2.977 176 T HA 0.482 4.832 4.350 -0.000 0.000 0.346 176 T C -0.509 174.168 174.700 -0.039 0.000 1.140 176 T CA 0.011 62.086 62.100 -0.041 0.000 1.040 176 T CB -0.139 68.717 68.868 -0.019 0.000 1.046 176 T HN 0.401 nan 8.240 nan 0.000 0.494 177 I N 2.747 123.291 120.570 -0.042 0.000 2.392 177 I HA 0.552 4.722 4.170 -0.000 0.000 0.295 177 I C 0.455 176.541 176.117 -0.052 0.000 0.985 177 I CA -0.137 61.141 61.300 -0.037 0.000 1.221 177 I CB 1.807 39.792 38.000 -0.024 0.000 1.366 177 I HN 0.456 nan 8.210 nan 0.000 0.467 178 T N 3.766 118.285 114.554 -0.058 0.000 3.071 178 T HA 0.336 4.685 4.350 -0.000 0.000 0.311 178 T C -0.547 174.104 174.700 -0.081 0.000 1.042 178 T CA -0.657 61.372 62.100 -0.119 0.000 1.028 178 T CB 0.559 69.349 68.868 -0.130 0.000 1.068 178 T HN 0.732 nan 8.240 nan 0.000 0.451 179 H N 0.259 119.260 119.070 -0.115 0.000 2.677 179 H HA -0.067 4.489 4.556 -0.000 0.000 0.321 179 H C 0.170 175.347 175.328 -0.251 0.000 1.171 179 H CA 0.549 56.455 56.048 -0.238 0.000 1.139 179 H CB -0.803 28.814 29.762 -0.242 0.000 1.515 179 H HN 0.816 nan 8.280 nan 0.000 0.423 180 A N 0.421 123.178 122.820 -0.105 0.000 2.430 180 A HA 0.764 5.084 4.320 -0.000 0.000 0.300 180 A C -1.053 176.495 177.584 -0.060 0.000 1.124 180 A CA -0.622 51.375 52.037 -0.065 0.000 0.766 180 A CB 1.294 20.309 19.000 0.025 0.000 1.328 180 A HN 0.146 nan 8.150 nan 0.000 0.424 181 F N 0.846 120.892 119.950 0.161 0.000 2.532 181 F HA 0.501 5.028 4.527 -0.000 0.000 0.365 181 F C -0.705 175.111 175.800 0.026 0.000 1.112 181 F CA -1.104 56.928 58.000 0.054 0.000 1.082 181 F CB 1.312 40.284 39.000 -0.048 0.000 1.319 181 F HN 0.209 nan 8.300 nan 0.000 0.457 182 I N 3.050 123.736 120.570 0.194 0.000 2.339 182 I HA 0.336 4.506 4.170 -0.000 0.000 0.290 182 I C 0.101 176.256 176.117 0.063 0.000 0.994 182 I CA -0.403 60.968 61.300 0.118 0.000 1.191 182 I CB 1.104 39.163 38.000 0.097 0.000 1.343 182 I HN 0.496 nan 8.210 nan 0.000 0.458 183 E N 3.675 123.917 120.200 0.071 0.000 2.396 183 E HA 0.449 4.799 4.350 -0.000 0.000 0.251 183 E C 0.310 177.087 176.600 0.295 0.000 0.949 183 E CA -0.827 55.642 56.400 0.115 0.000 0.834 183 E CB 1.068 30.829 29.700 0.101 0.000 1.309 183 E HN 0.604 nan 8.360 nan 0.000 0.405 184 H N 0.288 119.624 119.070 0.444 0.000 1.452 184 H HA -0.309 4.247 4.556 -0.000 0.000 0.090 184 H C 0.226 175.634 175.328 0.133 0.000 1.026 184 H CA 2.070 58.245 56.048 0.211 0.000 1.901 184 H CB -0.179 29.611 29.762 0.047 0.000 2.257 184 H HN 0.427 nan 8.280 nan 0.000 0.961 185 R N 0.803 121.272 120.500 -0.051 0.000 2.700 185 R HA 0.533 4.873 4.340 -0.000 0.000 0.377 185 R C -0.214 176.106 176.300 0.034 0.000 1.130 185 R CA 0.203 56.245 56.100 -0.097 0.000 1.055 185 R CB 1.102 31.245 30.300 -0.262 0.000 1.387 185 R HN 0.416 nan 8.270 nan 0.000 0.580 186 A N 1.456 124.332 122.820 0.094 0.000 2.407 186 A HA 0.205 4.525 4.320 -0.000 0.000 0.248 186 A C -0.127 177.533 177.584 0.127 0.000 1.082 186 A CA 0.101 52.205 52.037 0.111 0.000 0.785 186 A CB 0.420 19.487 19.000 0.111 0.000 1.020 186 A HN 0.305 nan 8.150 nan 0.000 0.489 187 E N 0.186 120.486 120.200 0.165 0.000 2.266 187 E HA 0.579 4.929 4.350 -0.000 0.000 0.268 187 E C -1.652 175.087 176.600 0.231 0.000 0.879 187 E CA -0.732 55.810 56.400 0.237 0.000 0.762 187 E CB 2.415 32.310 29.700 0.324 0.000 1.199 187 E HN 0.349 nan 8.360 nan 0.000 0.422 188 V N 4.034 124.058 119.914 0.183 0.000 2.567 188 V HA 0.483 4.603 4.120 -0.000 0.000 0.298 188 V C -0.999 175.051 176.094 -0.074 0.000 1.047 188 V CA -0.687 61.623 62.300 0.016 0.000 0.880 188 V CB 0.269 32.077 31.823 -0.024 0.000 1.009 188 V HN 0.638 nan 8.190 nan 0.000 0.429 189 F N 0.874 120.569 119.950 -0.424 0.000 3.305 189 F HA 0.812 5.339 4.527 -0.000 0.000 0.330 189 F C 0.324 175.895 175.800 -0.380 0.000 1.233 189 F CA -0.920 56.682 58.000 -0.663 0.000 0.962 189 F CB -0.027 38.132 39.000 -1.401 0.000 1.540 189 F HN 0.450 nan 8.300 nan 0.000 0.524 190 D N 0.150 120.427 120.400 -0.206 0.000 3.452 190 D HA -0.301 4.339 4.640 -0.000 0.000 0.164 190 D C 0.202 176.200 176.300 -0.504 0.000 1.074 190 D CA 2.322 56.123 54.000 -0.332 0.000 1.069 190 D CB -1.078 39.608 40.800 -0.190 0.000 0.527 190 D HN 0.511 nan 8.370 nan 0.000 0.558 191 F N 1.345 121.133 119.950 -0.270 0.000 2.639 191 F HA 0.512 5.039 4.527 -0.000 0.000 0.300 191 F C 1.182 176.876 175.800 -0.175 0.000 1.109 191 F CA 0.200 58.078 58.000 -0.204 0.000 1.335 191 F CB -0.002 38.868 39.000 -0.217 0.000 1.014 191 F HN 0.297 nan 8.300 nan 0.000 0.537 192 A N 1.418 124.184 122.820 -0.090 0.000 2.584 192 A HA 0.211 4.531 4.320 -0.000 0.000 0.239 192 A C -0.437 177.113 177.584 -0.057 0.000 1.043 192 A CA 0.135 52.108 52.037 -0.107 0.000 0.756 192 A CB -0.118 18.775 19.000 -0.178 0.000 0.963 192 A HN 0.392 nan 8.150 nan 0.000 0.511 193 L N 4.710 125.908 121.223 -0.041 0.000 2.319 193 L HA 0.545 4.885 4.340 -0.000 0.000 0.281 193 L C -1.023 175.828 176.870 -0.031 0.000 1.005 193 L CA -0.349 54.477 54.840 -0.024 0.000 0.828 193 L CB 1.225 43.281 42.059 -0.005 0.000 1.227 193 L HN 0.548 nan 8.230 nan 0.000 0.415 194 I N 4.340 124.893 120.570 -0.029 0.000 2.354 194 I HA 0.414 4.584 4.170 -0.000 0.000 0.286 194 I C -0.332 175.773 176.117 -0.020 0.000 1.007 194 I CA -0.453 60.834 61.300 -0.022 0.000 1.167 194 I CB 1.186 39.178 38.000 -0.013 0.000 1.320 194 I HN 0.616 nan 8.210 nan 0.000 0.458 195 E N 4.695 124.884 120.200 -0.018 0.000 2.331 195 E HA 0.595 4.944 4.350 -0.000 0.000 0.243 195 E C -0.053 176.542 176.600 -0.009 0.000 0.925 195 E CA -0.333 56.060 56.400 -0.011 0.000 0.760 195 E CB 1.148 30.842 29.700 -0.010 0.000 1.254 195 E HN 0.742 nan 8.360 nan 0.000 0.419 196 G N 2.749 111.556 108.800 0.011 0.000 2.557 196 G HA2 0.508 4.468 3.960 -0.000 0.000 0.292 196 G HA3 0.508 4.468 3.960 -0.000 0.000 0.292 196 G C -0.491 174.429 174.900 0.033 0.000 1.237 196 G CA -0.252 44.840 45.100 -0.013 0.000 0.978 196 G HN 0.632 nan 8.290 nan 0.000 0.498 197 D N -3.242 117.102 120.400 -0.093 0.000 2.714 197 D HA 0.368 5.008 4.640 -0.000 0.000 0.278 197 D C 0.808 176.868 176.300 -0.400 0.000 1.102 197 D CA -0.782 53.147 54.000 -0.118 0.000 1.108 197 D CB 1.031 41.783 40.800 -0.079 0.000 1.444 197 D HN 0.349 nan 8.370 nan 0.000 0.568 198 K N -0.923 119.278 120.400 -0.333 0.000 2.362 198 K HA 0.023 4.343 4.320 -0.000 0.000 0.200 198 K C 0.293 176.739 176.600 -0.256 0.000 1.046 198 K CA 1.287 57.349 56.287 -0.375 0.000 0.952 198 K CB -0.142 32.247 32.500 -0.184 0.000 0.753 198 K HN 0.270 nan 8.250 nan 0.000 0.466 199 D N -0.296 119.989 120.400 -0.193 0.000 2.388 199 D HA 0.072 4.711 4.640 -0.000 0.000 0.208 199 D C -0.359 175.848 176.300 -0.154 0.000 1.035 199 D CA 0.282 54.197 54.000 -0.140 0.000 0.875 199 D CB 0.202 40.942 40.800 -0.099 0.000 0.984 199 D HN 0.153 nan 8.370 nan 0.000 0.508 200 N N 1.248 119.833 118.700 -0.192 0.000 2.425 200 N HA 0.171 4.911 4.740 -0.000 0.000 0.289 200 N C -0.744 174.627 175.510 -0.231 0.000 1.074 200 N CA -0.452 52.475 53.050 -0.204 0.000 0.905 200 N CB 2.001 40.375 38.487 -0.188 0.000 1.586 200 N HN -0.118 nan 8.380 nan 0.000 0.490 201 N N 0.004 118.557 118.700 -0.245 0.000 2.405 201 N HA 0.408 5.148 4.740 -0.000 0.000 0.269 201 N C -0.455 174.927 175.510 -0.212 0.000 1.249 201 N CA -0.183 52.731 53.050 -0.227 0.000 0.974 201 N CB 1.280 39.624 38.487 -0.240 0.000 1.204 201 N HN 0.130 nan 8.380 nan 0.000 0.565 202 V N 1.127 120.994 119.914 -0.077 0.000 2.448 202 V HA 0.322 4.442 4.120 -0.000 0.000 0.295 202 V C -0.976 175.269 176.094 0.252 0.000 1.025 202 V CA -0.709 61.579 62.300 -0.019 0.000 0.859 202 V CB 1.327 33.148 31.823 -0.004 0.000 0.988 202 V HN 0.497 nan 8.190 nan 0.000 0.431 203 W N 5.626 126.945 121.300 0.032 0.000 2.376 203 W HA 0.702 5.361 4.660 -0.000 0.000 0.312 203 W C -0.806 175.736 176.519 0.038 0.000 1.060 203 W CA -1.537 55.855 57.345 0.078 0.000 1.221 203 W CB 1.163 30.674 29.460 0.085 0.000 1.281 203 W HN 0.258 nan 8.180 nan 0.000 0.456 204 I N 3.972 124.694 120.570 0.253 0.000 2.439 204 I HA 0.331 4.501 4.170 -0.000 0.000 0.285 204 I C -0.032 176.148 176.117 0.105 0.000 1.021 204 I CA -0.359 61.026 61.300 0.142 0.000 1.091 204 I CB 0.914 38.980 38.000 0.110 0.000 1.242 204 I HN 0.240 nan 8.210 nan 0.000 0.439 205 C N 3.209 122.542 119.300 0.056 0.000 2.803 205 C HA 0.623 5.083 4.460 -0.000 0.000 0.389 205 C C 0.685 175.691 174.990 0.027 0.000 1.433 205 C CA -0.339 58.688 59.018 0.015 0.000 1.714 205 C CB 1.385 29.078 27.740 -0.078 0.000 2.106 205 C HN 0.966 nan 8.230 nan 0.000 0.480 206 D N -0.306 120.123 120.400 0.048 0.000 3.910 206 D HA -0.267 4.373 4.640 -0.000 0.000 0.153 206 D C 0.510 176.945 176.300 0.225 0.000 0.802 206 D CA 1.945 56.048 54.000 0.172 0.000 1.009 206 D CB -1.117 39.677 40.800 -0.011 0.000 0.453 206 D HN 0.690 nan 8.370 nan 0.000 0.422 207 C N 1.933 121.324 119.300 0.151 0.000 2.760 207 C HA 0.690 5.150 4.460 -0.000 0.000 0.293 207 C C 0.944 175.999 174.990 0.108 0.000 1.383 207 C CA -0.291 58.794 59.018 0.113 0.000 1.771 207 C CB -1.086 26.721 27.740 0.110 0.000 2.353 207 C HN 0.622 nan 8.230 nan 0.000 0.578 208 A N 1.568 124.446 122.820 0.096 0.000 2.448 208 A HA 0.509 4.829 4.320 -0.000 0.000 0.239 208 A C 0.011 177.670 177.584 0.126 0.000 1.080 208 A CA 0.639 52.735 52.037 0.098 0.000 0.779 208 A CB 0.336 19.377 19.000 0.068 0.000 1.026 208 A HN 0.674 nan 8.150 nan 0.000 0.499 209 K N 0.047 120.536 120.400 0.149 0.000 2.501 209 K HA 0.573 4.893 4.320 -0.000 0.000 0.252 209 K C -1.892 174.813 176.600 0.175 0.000 0.934 209 K CA -0.611 55.794 56.287 0.198 0.000 0.797 209 K CB 2.607 35.267 32.500 0.266 0.000 1.270 209 K HN 0.352 nan 8.250 nan 0.000 0.431 210 V N 4.012 123.980 119.914 0.090 0.000 2.447 210 V HA 0.445 4.565 4.120 -0.000 0.000 0.292 210 V C -1.198 174.770 176.094 -0.211 0.000 1.021 210 V CA -0.745 61.523 62.300 -0.053 0.000 0.850 210 V CB 0.288 32.069 31.823 -0.070 0.000 1.005 210 V HN 0.805 nan 8.190 nan 0.000 0.426 211 Y N 2.407 122.365 120.300 -0.569 0.000 3.071 211 Y HA 0.961 5.511 4.550 -0.000 0.000 0.301 211 Y C 0.856 176.479 175.900 -0.461 0.000 1.657 211 Y CA -0.764 56.840 58.100 -0.828 0.000 1.078 211 Y CB 0.229 37.697 38.460 -1.654 0.000 1.465 211 Y HN 1.032 nan 8.280 nan 0.000 0.496 212 G N 0.456 109.064 108.800 -0.321 0.000 2.556 212 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.283 212 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.283 212 G C 0.157 174.843 174.900 -0.358 0.000 1.177 212 G CA 0.562 45.474 45.100 -0.314 0.000 0.978 212 G HN 1.098 nan 8.290 nan 0.000 0.554 213 H N 1.384 120.297 119.070 -0.263 0.000 2.528 213 H HA 0.529 5.085 4.556 -0.000 0.000 0.282 213 H C 1.560 176.773 175.328 -0.191 0.000 1.097 213 H CA 0.385 56.307 56.048 -0.210 0.000 1.121 213 H CB -0.106 29.431 29.762 -0.374 0.000 1.590 213 H HN 0.830 nan 8.280 nan 0.000 0.553 214 A N 1.710 124.437 122.820 -0.155 0.000 2.507 214 A HA 0.242 4.562 4.320 -0.000 0.000 0.235 214 A C 0.307 177.841 177.584 -0.084 0.000 1.070 214 A CA 0.277 52.227 52.037 -0.146 0.000 0.768 214 A CB 0.235 19.102 19.000 -0.221 0.000 1.011 214 A HN 0.331 nan 8.150 nan 0.000 0.502 215 R N -0.376 120.086 120.500 -0.063 0.000 2.628 215 R HA 0.609 4.949 4.340 -0.000 0.000 0.288 215 R C -1.660 174.615 176.300 -0.042 0.000 0.980 215 R CA -0.381 55.695 56.100 -0.040 0.000 0.891 215 R CB 2.273 32.561 30.300 -0.020 0.000 1.188 215 R HN 0.452 nan 8.270 nan 0.000 0.450 216 V N 4.920 124.812 119.914 -0.036 0.000 2.447 216 V HA 0.526 4.646 4.120 -0.000 0.000 0.292 216 V C -0.643 175.432 176.094 -0.032 0.000 1.021 216 V CA -0.575 61.704 62.300 -0.034 0.000 0.850 216 V CB 1.534 33.339 31.823 -0.029 0.000 1.005 216 V HN 0.615 nan 8.190 nan 0.000 0.426 217 I N 3.880 124.429 120.570 -0.036 0.000 2.447 217 I HA 0.691 4.860 4.170 -0.000 0.000 0.287 217 I C 0.684 176.770 176.117 -0.053 0.000 1.023 217 I CA -0.686 60.592 61.300 -0.037 0.000 1.083 217 I CB 1.936 39.919 38.000 -0.028 0.000 1.245 217 I HN 0.647 nan 8.210 nan 0.000 0.434 218 A N 4.408 127.189 122.820 -0.065 0.000 2.448 218 A HA 0.600 4.919 4.320 -0.000 0.000 0.239 218 A C 0.601 178.138 177.584 -0.078 0.000 1.080 218 A CA 0.278 52.260 52.037 -0.092 0.000 0.779 218 A CB 0.142 19.073 19.000 -0.116 0.000 1.026 218 A HN 0.864 nan 8.150 nan 0.000 0.499 219 G N -1.271 107.476 108.800 -0.088 0.000 2.521 219 G HA2 0.444 4.403 3.960 -0.000 0.000 0.323 219 G HA3 0.444 4.403 3.960 -0.000 0.000 0.323 219 G C 0.882 175.738 174.900 -0.074 0.000 1.211 219 G CA 0.432 45.489 45.100 -0.071 0.000 0.979 219 G HN 1.160 nan 8.290 nan 0.000 0.490 220 T N -2.280 112.239 114.554 -0.058 0.000 3.067 220 T HA 0.150 4.500 4.350 -0.000 0.000 0.257 220 T C 0.723 175.388 174.700 -0.057 0.000 1.105 220 T CA 0.408 62.474 62.100 -0.056 0.000 1.104 220 T CB -0.084 68.759 68.868 -0.041 0.000 0.925 220 T HN 0.506 nan 8.240 nan 0.000 0.498 221 E N 1.733 121.899 120.200 -0.057 0.000 2.392 221 E HA 0.159 4.509 4.350 -0.000 0.000 0.256 221 E C -0.109 176.452 176.600 -0.065 0.000 1.145 221 E CA -0.400 55.969 56.400 -0.053 0.000 0.929 221 E CB 0.584 30.256 29.700 -0.047 0.000 0.998 221 E HN 0.482 nan 8.360 nan 0.000 0.442 222 E N 1.739 121.906 120.200 -0.055 0.000 2.493 222 E HA -0.166 4.183 4.350 -0.000 0.000 0.255 222 E C -0.634 175.920 176.600 -0.076 0.000 0.999 222 E CA 0.049 56.415 56.400 -0.058 0.000 0.934 222 E CB 0.067 29.743 29.700 -0.040 0.000 0.940 222 E HN 0.377 nan 8.360 nan 0.000 0.473 223 D N 1.936 122.276 120.400 -0.100 0.000 3.012 223 D HA -0.227 4.413 4.640 -0.000 0.000 0.222 223 D C -0.329 175.867 176.300 -0.174 0.000 1.167 223 D CA 1.041 54.954 54.000 -0.144 0.000 0.854 223 D CB -1.393 39.341 40.800 -0.110 0.000 1.107 223 D HN 0.506 nan 8.370 nan 0.000 0.421 224 A N 0.832 123.563 122.820 -0.148 0.000 3.046 224 A HA 0.333 4.653 4.320 -0.000 0.000 0.259 224 A C 0.803 178.271 177.584 -0.193 0.000 1.843 224 A CA -0.048 51.904 52.037 -0.141 0.000 1.451 224 A CB -0.653 18.284 19.000 -0.105 0.000 1.025 224 A HN 0.336 nan 8.150 nan 0.000 0.625 225 I N 1.979 122.382 120.570 -0.278 0.000 2.301 225 I HA 0.209 4.379 4.170 -0.000 0.000 0.292 225 I C -2.338 173.597 176.117 -0.302 0.000 1.046 225 I CA -2.194 58.867 61.300 -0.398 0.000 1.282 225 I CB 1.560 39.092 38.000 -0.780 0.000 1.409 225 I HN 0.211 nan 8.210 nan 0.000 0.484 226 P HA 0.094 nan 4.420 nan 0.000 0.271 226 P C -0.845 176.404 177.300 -0.085 0.000 1.233 226 P CA 0.060 63.091 63.100 -0.115 0.000 0.764 226 P CB 0.538 32.191 31.700 -0.079 0.000 0.825 227 T N 4.712 119.245 114.554 -0.034 0.000 2.847 227 T HA 0.425 4.775 4.350 -0.000 0.000 0.291 227 T C -0.542 174.191 174.700 0.055 0.000 0.998 227 T CA -0.372 61.764 62.100 0.060 0.000 0.967 227 T CB 0.359 69.275 68.868 0.079 0.000 0.954 227 T HN 0.005 nan 8.240 nan 0.000 0.441 228 L N 4.120 125.385 121.223 0.071 0.000 2.280 228 L HA 0.562 4.902 4.340 -0.000 0.000 0.287 228 L C 0.505 177.375 176.870 0.000 0.000 1.023 228 L CA -0.117 54.745 54.840 0.037 0.000 0.819 228 L CB 0.887 42.971 42.059 0.043 0.000 1.212 228 L HN 0.436 nan 8.230 nan 0.000 0.420 229 R N 1.882 122.345 120.500 -0.061 0.000 2.923 229 R HA 0.629 4.969 4.340 -0.000 0.000 0.252 229 R C -0.256 175.911 176.300 -0.222 0.000 1.130 229 R CA -0.822 55.127 56.100 -0.251 0.000 1.043 229 R CB 1.012 31.035 30.300 -0.462 0.000 1.205 229 R HN 0.323 nan 8.270 nan 0.000 0.495 230 Y N -0.387 119.854 120.300 -0.099 0.000 2.817 230 Y HA -0.466 4.084 4.550 -0.000 0.000 0.471 230 Y C 1.356 177.235 175.900 -0.035 0.000 1.142 230 Y CA 1.809 59.843 58.100 -0.111 0.000 2.725 230 Y CB -1.421 36.866 38.460 -0.289 0.000 1.169 230 Y HN 0.685 nan 8.280 nan 0.000 0.619 231 S N -0.638 115.140 115.700 0.131 0.000 2.846 231 S HA 0.425 4.895 4.470 -0.000 0.000 0.249 231 S C -0.095 174.575 174.600 0.116 0.000 1.028 231 S CA -0.035 58.231 58.200 0.110 0.000 1.043 231 S CB -0.077 63.194 63.200 0.118 0.000 0.990 231 S HN 0.833 nan 8.310 nan 0.000 0.564 232 S N 1.576 117.334 115.700 0.096 0.000 2.573 232 S HA 0.445 4.915 4.470 -0.000 0.000 0.277 232 S C -0.252 174.408 174.600 0.100 0.000 1.346 232 S CA -0.433 57.827 58.200 0.100 0.000 1.034 232 S CB 0.388 63.635 63.200 0.078 0.000 0.879 232 S HN 0.603 nan 8.310 nan 0.000 0.528 233 Q N 0.248 120.106 119.800 0.097 0.000 2.484 233 Q HA 0.726 5.066 4.340 -0.000 0.000 0.285 233 Q C -1.609 174.391 176.000 -0.001 0.000 1.097 233 Q CA -1.174 54.682 55.803 0.090 0.000 0.802 233 Q CB 2.380 31.225 28.738 0.178 0.000 1.444 233 Q HN 0.567 nan 8.270 nan 0.000 0.429 234 V N 0.573 120.439 119.914 -0.080 0.000 2.524 234 V HA 0.826 4.946 4.120 -0.000 0.000 0.297 234 V C -0.820 175.054 176.094 -0.367 0.000 1.035 234 V CA -0.356 61.847 62.300 -0.161 0.000 0.867 234 V CB 1.064 32.822 31.823 -0.108 0.000 1.004 234 V HN 0.929 nan 8.190 nan 0.000 0.426 235 A N 3.019 125.575 122.820 -0.440 0.000 2.583 235 A HA 0.929 5.249 4.320 -0.000 0.000 0.299 235 A C 0.095 177.424 177.584 -0.424 0.000 1.258 235 A CA 0.101 51.734 52.037 -0.674 0.000 0.682 235 A CB 1.056 19.283 19.000 -1.289 0.000 1.332 235 A HN 0.806 nan 8.150 nan 0.000 0.485 236 E N -1.340 118.608 120.200 -0.420 0.000 3.213 236 E HA -0.269 4.081 4.350 -0.000 0.000 0.374 236 E C -0.090 176.188 176.600 -0.536 0.000 1.500 236 E CA 1.728 57.906 56.400 -0.369 0.000 1.497 236 E CB -1.012 28.556 29.700 -0.220 0.000 1.692 236 E HN 0.760 nan 8.360 nan 0.000 0.494 237 H N -0.095 118.802 119.070 -0.288 0.000 2.486 237 H HA 0.526 5.082 4.556 -0.000 0.000 0.284 237 H C 0.035 175.210 175.328 -0.255 0.000 1.103 237 H CA 0.476 56.296 56.048 -0.380 0.000 1.089 237 H CB 0.430 29.608 29.762 -0.973 0.000 1.603 237 H HN 0.368 nan 8.280 nan 0.000 0.557 238 A N 1.503 124.248 122.820 -0.125 0.000 2.386 238 A HA 0.435 4.755 4.320 -0.000 0.000 0.248 238 A C -0.010 177.542 177.584 -0.054 0.000 1.082 238 A CA -0.174 51.821 52.037 -0.071 0.000 0.789 238 A CB 0.490 19.438 19.000 -0.086 0.000 1.025 238 A HN 0.426 nan 8.150 nan 0.000 0.490 239 L N 2.158 123.365 121.223 -0.026 0.000 2.438 239 L HA 0.705 5.044 4.340 -0.000 0.000 0.270 239 L C -1.482 175.375 176.870 -0.022 0.000 0.972 239 L CA -0.534 54.292 54.840 -0.022 0.000 0.831 239 L CB 1.328 43.385 42.059 -0.004 0.000 1.273 239 L HN 0.667 nan 8.230 nan 0.000 0.405 240 I N 4.638 125.191 120.570 -0.029 0.000 2.436 240 I HA 0.525 4.695 4.170 -0.000 0.000 0.289 240 I C -0.791 175.306 176.117 -0.032 0.000 1.010 240 I CA -0.441 60.842 61.300 -0.029 0.000 1.098 240 I CB 1.962 39.944 38.000 -0.030 0.000 1.266 240 I HN 0.585 nan 8.210 nan 0.000 0.434 241 E N 4.582 124.762 120.200 -0.033 0.000 2.383 241 E HA 0.645 4.995 4.350 -0.000 0.000 0.275 241 E C -0.250 176.323 176.600 -0.046 0.000 0.918 241 E CA 0.025 56.402 56.400 -0.038 0.000 0.764 241 E CB 2.654 32.336 29.700 -0.031 0.000 1.252 241 E HN 0.811 nan 8.360 nan 0.000 0.449 242 G N 3.286 112.052 108.800 -0.057 0.000 2.632 242 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.224 242 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.224 242 G C -0.223 174.628 174.900 -0.081 0.000 1.341 242 G CA -0.131 44.930 45.100 -0.065 0.000 0.880 242 G HN 0.678 nan 8.290 nan 0.000 0.566 243 N N 0.317 118.970 118.700 -0.079 0.000 2.605 243 N HA 0.354 5.094 4.740 -0.000 0.000 0.282 243 N C -0.328 175.140 175.510 -0.070 0.000 1.206 243 N CA -0.053 52.944 53.050 -0.089 0.000 1.074 243 N CB -0.588 37.852 38.487 -0.079 0.000 1.434 243 N HN 0.669 nan 8.380 nan 0.000 0.506 244 C N 2.386 121.644 119.300 -0.070 0.000 2.498 244 C HA 0.539 4.999 4.460 -0.000 0.000 0.316 244 C C -0.105 174.860 174.990 -0.040 0.000 1.209 244 C CA -0.822 58.168 59.018 -0.047 0.000 1.518 244 C CB 1.017 28.734 27.740 -0.039 0.000 2.147 244 C HN 0.266 nan 8.230 nan 0.000 0.483 245 V N 4.119 124.021 119.914 -0.020 0.000 2.531 245 V HA 0.552 4.671 4.120 -0.000 0.000 0.301 245 V C -0.897 175.207 176.094 0.016 0.000 1.034 245 V CA -0.388 61.912 62.300 -0.000 0.000 0.865 245 V CB 1.617 33.445 31.823 0.009 0.000 0.995 245 V HN 0.621 nan 8.190 nan 0.000 0.424 246 L N 5.836 127.073 121.223 0.024 0.000 2.325 246 L HA 0.579 4.919 4.340 -0.000 0.000 0.281 246 L C 0.395 177.295 176.870 0.051 0.000 1.004 246 L CA 0.201 55.063 54.840 0.037 0.000 0.823 246 L CB 1.491 43.568 42.059 0.031 0.000 1.236 246 L HN 0.595 nan 8.230 nan 0.000 0.415 247 K N 1.057 121.504 120.400 0.079 0.000 4.324 247 K HA 0.409 4.729 4.320 -0.000 0.000 0.228 247 K C -0.431 176.220 176.600 0.084 0.000 1.063 247 K CA -0.873 55.489 56.287 0.125 0.000 1.901 247 K CB 0.111 32.689 32.500 0.130 0.000 2.896 247 K HN 0.423 nan 8.250 nan 0.000 0.708 248 H N 1.270 120.392 119.070 0.088 0.000 2.975 248 H HA 0.048 4.604 4.556 -0.000 0.000 0.303 248 H C -0.824 174.489 175.328 -0.024 0.000 1.023 248 H CA 0.551 56.518 56.048 -0.135 0.000 1.473 248 H CB -0.458 29.140 29.762 -0.274 0.000 1.498 248 H HN 0.442 nan 8.280 nan 0.000 0.549 249 H N 0.077 119.244 119.070 0.163 0.000 2.496 249 H HA -0.136 4.420 4.556 -0.000 0.000 0.323 249 H C -0.856 174.525 175.328 0.088 0.000 1.054 249 H CA 0.037 56.153 56.048 0.114 0.000 1.095 249 H CB -1.374 28.442 29.762 0.090 0.000 1.595 249 H HN 0.222 nan 8.280 nan 0.000 0.388 250 V N 1.953 121.964 119.914 0.162 0.000 2.513 250 V HA 0.413 4.533 4.120 -0.000 0.000 0.299 250 V C 0.323 176.474 176.094 0.095 0.000 1.035 250 V CA -0.720 61.647 62.300 0.111 0.000 0.889 250 V CB 2.350 34.222 31.823 0.081 0.000 0.988 250 V HN 0.360 nan 8.190 nan 0.000 0.440 251 L N 5.369 126.635 121.223 0.071 0.000 2.406 251 L HA 0.650 4.990 4.340 -0.000 0.000 0.270 251 L C -1.405 175.476 176.870 0.018 0.000 0.982 251 L CA -0.423 54.447 54.840 0.050 0.000 0.843 251 L CB 1.759 43.855 42.059 0.061 0.000 1.225 251 L HN 0.475 nan 8.230 nan 0.000 0.412 252 V N 5.057 124.965 119.914 -0.009 0.000 2.357 252 V HA 0.814 4.934 4.120 -0.000 0.000 0.284 252 V C 0.548 176.602 176.094 -0.067 0.000 1.018 252 V CA -0.046 62.238 62.300 -0.027 0.000 0.841 252 V CB 0.917 32.724 31.823 -0.027 0.000 0.991 252 V HN 0.917 nan 8.190 nan 0.000 0.437 253 G N 2.261 111.028 108.800 -0.055 0.000 3.085 253 G HA2 0.787 4.746 3.960 -0.000 0.000 0.264 253 G HA3 0.787 4.746 3.960 -0.000 0.000 0.264 253 G C 0.293 175.163 174.900 -0.050 0.000 1.206 253 G CA 0.243 45.292 45.100 -0.085 0.000 0.809 253 G HN 1.348 nan 8.290 nan 0.000 0.592 254 G N -0.702 108.072 108.800 -0.043 0.000 2.574 254 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.286 254 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.286 254 G C 0.385 175.257 174.900 -0.047 0.000 1.212 254 G CA 0.611 45.715 45.100 0.007 0.000 0.979 254 G HN 1.033 nan 8.290 nan 0.000 0.557 255 H N 1.239 120.333 119.070 0.040 0.000 2.475 255 H HA 0.525 5.081 4.556 -0.000 0.000 0.276 255 H C 1.360 176.738 175.328 0.083 0.000 1.126 255 H CA 0.379 56.473 56.048 0.077 0.000 1.023 255 H CB -0.059 29.739 29.762 0.060 0.000 1.669 255 H HN 0.816 nan 8.280 nan 0.000 0.573 256 A N 1.252 124.139 122.820 0.111 0.000 2.425 256 A HA 0.195 4.515 4.320 -0.000 0.000 0.242 256 A C 0.270 177.885 177.584 0.052 0.000 1.077 256 A CA 0.112 52.196 52.037 0.078 0.000 0.781 256 A CB 0.581 19.604 19.000 0.038 0.000 1.020 256 A HN 0.529 nan 8.150 nan 0.000 0.494 257 E N 0.723 120.947 120.200 0.039 0.000 2.263 257 E HA 0.538 4.888 4.350 -0.000 0.000 0.268 257 E C -1.887 174.715 176.600 0.003 0.000 0.884 257 E CA -0.491 55.921 56.400 0.019 0.000 0.766 257 E CB 1.804 31.517 29.700 0.023 0.000 1.196 257 E HN 0.405 nan 8.360 nan 0.000 0.416 258 V N 4.983 124.893 119.914 -0.007 0.000 2.444 258 V HA 0.624 4.744 4.120 -0.000 0.000 0.294 258 V C -0.037 176.045 176.094 -0.021 0.000 1.022 258 V CA -0.568 61.723 62.300 -0.014 0.000 0.850 258 V CB 1.479 33.293 31.823 -0.015 0.000 0.992 258 V HN 0.708 nan 8.190 nan 0.000 0.426 259 R N 1.914 122.399 120.500 -0.025 0.000 2.870 259 R HA 0.861 5.201 4.340 -0.000 0.000 0.262 259 R C 0.531 176.812 176.300 -0.032 0.000 1.112 259 R CA -0.216 55.867 56.100 -0.028 0.000 0.976 259 R CB 1.773 32.059 30.300 -0.023 0.000 1.261 259 R HN 1.000 nan 8.270 nan 0.000 0.453 260 G N -0.337 108.445 108.800 -0.031 0.000 2.669 260 G HA2 0.209 4.169 3.960 -0.000 0.000 0.250 260 G HA3 0.209 4.169 3.960 -0.000 0.000 0.250 260 G C 0.065 174.944 174.900 -0.035 0.000 1.247 260 G CA -0.141 44.940 45.100 -0.031 0.000 0.958 260 G HN 1.486 nan 8.290 nan 0.000 0.559 261 G N -0.786 107.993 108.800 -0.035 0.000 2.459 261 G HA2 0.507 4.467 3.960 -0.000 0.000 0.685 261 G HA3 0.507 4.467 3.960 -0.000 0.000 0.685 261 G C -2.949 171.932 174.900 -0.032 0.000 1.303 261 G CA 0.447 45.525 45.100 -0.037 0.000 0.907 261 G HN 1.295 nan 8.290 nan 0.000 0.632 262 P HA 0.592 nan 4.420 nan 0.000 0.278 262 P C -0.346 176.933 177.300 -0.036 0.000 1.238 262 P CA -0.207 62.870 63.100 -0.038 0.000 0.794 262 P CB 1.336 33.015 31.700 -0.036 0.000 0.955 263 I N 2.589 123.137 120.570 -0.035 0.000 2.530 263 I HA 0.387 4.556 4.170 -0.000 0.000 0.297 263 I C -0.452 175.651 176.117 -0.023 0.000 1.011 263 I CA -1.116 60.166 61.300 -0.030 0.000 1.107 263 I CB 2.150 40.133 38.000 -0.028 0.000 1.285 263 I HN 0.209 nan 8.210 nan 0.000 0.436 264 L N 7.558 128.770 121.223 -0.018 0.000 2.439 264 L HA 0.584 4.924 4.340 -0.000 0.000 0.270 264 L C -1.765 175.109 176.870 0.007 0.000 0.972 264 L CA -0.172 54.665 54.840 -0.004 0.000 0.836 264 L CB 1.593 43.647 42.059 -0.009 0.000 1.255 264 L HN 0.395 nan 8.230 nan 0.000 0.404 265 L N 4.405 125.642 121.223 0.023 0.000 2.333 265 L HA 0.715 5.055 4.340 -0.000 0.000 0.280 265 L C -1.184 175.721 176.870 0.058 0.000 1.004 265 L CA -0.517 54.344 54.840 0.036 0.000 0.820 265 L CB 1.891 43.970 42.059 0.032 0.000 1.247 265 L HN 0.644 nan 8.230 nan 0.000 0.416 266 D N 1.614 122.056 120.400 0.069 0.000 2.717 266 D HA 0.257 4.897 4.640 -0.000 0.000 0.223 266 D C -1.141 175.219 176.300 0.100 0.000 1.240 266 D CA -0.113 53.947 54.000 0.100 0.000 0.801 266 D CB 1.614 42.479 40.800 0.109 0.000 1.556 266 D HN 0.495 nan 8.370 nan 0.000 0.462 267 D N 2.522 123.003 120.400 0.135 0.000 3.437 267 D HA -0.216 4.424 4.640 -0.000 0.000 0.243 267 D C -0.936 175.421 176.300 0.095 0.000 1.104 267 D CA 1.112 55.181 54.000 0.114 0.000 1.009 267 D CB -0.567 40.264 40.800 0.051 0.000 0.937 267 D HN 0.742 nan 8.370 nan 0.000 0.417 268 R N -0.680 119.904 120.500 0.140 0.000 3.125 268 R HA -0.117 4.223 4.340 -0.000 0.000 0.258 268 R C -0.837 175.500 176.300 0.063 0.000 0.968 268 R CA 0.818 56.975 56.100 0.094 0.000 0.656 268 R CB -1.471 28.853 30.300 0.039 0.000 1.251 268 R HN 0.150 nan 8.270 nan 0.000 0.428 269 V N 2.255 122.215 119.914 0.075 0.000 2.448 269 V HA 0.501 4.620 4.120 -0.000 0.000 0.295 269 V C -0.287 175.837 176.094 0.049 0.000 1.025 269 V CA -0.757 61.574 62.300 0.052 0.000 0.859 269 V CB 1.712 33.566 31.823 0.051 0.000 0.988 269 V HN 0.270 nan 8.190 nan 0.000 0.431 270 L N 7.451 128.695 121.223 0.034 0.000 2.342 270 L HA 0.682 5.022 4.340 -0.000 0.000 0.276 270 L C -0.806 176.077 176.870 0.021 0.000 0.997 270 L CA 0.159 55.016 54.840 0.029 0.000 0.838 270 L CB 1.132 43.206 42.059 0.025 0.000 1.224 270 L HN 0.561 nan 8.230 nan 0.000 0.416 271 I N 5.702 126.283 120.570 0.018 0.000 2.410 271 I HA 0.479 4.649 4.170 -0.000 0.000 0.286 271 I C -0.282 175.842 176.117 0.013 0.000 1.009 271 I CA -0.248 61.061 61.300 0.016 0.000 1.111 271 I CB 1.484 39.492 38.000 0.014 0.000 1.262 271 I HN 0.741 nan 8.210 nan 0.000 0.443 272 E N 4.039 124.250 120.200 0.018 0.000 2.245 272 E HA 0.765 5.115 4.350 -0.000 0.000 0.199 272 E C 0.400 177.020 176.600 0.034 0.000 0.951 272 E CA -0.867 55.545 56.400 0.020 0.000 0.866 272 E CB 0.625 30.331 29.700 0.011 0.000 2.026 272 E HN 0.563 nan 8.360 nan 0.000 0.436 273 G N 0.476 109.290 108.800 0.024 0.000 2.574 273 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.286 273 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.286 273 G C 0.363 175.286 174.900 0.040 0.000 1.212 273 G CA 0.620 45.716 45.100 -0.006 0.000 0.979 273 G HN 0.645 nan 8.290 nan 0.000 0.557 274 H N 1.486 120.579 119.070 0.038 0.000 2.586 274 H HA 0.536 5.091 4.556 -0.000 0.000 0.273 274 H C 1.937 177.278 175.328 0.023 0.000 0.997 274 H CA 0.935 57.001 56.048 0.030 0.000 1.177 274 H CB -0.471 29.287 29.762 -0.007 0.000 1.471 274 H HN 0.982 nan 8.280 nan 0.000 0.538 275 A N 1.076 123.978 122.820 0.136 0.000 2.615 275 A HA -0.044 4.276 4.320 -0.000 0.000 0.240 275 A C 0.487 178.102 177.584 0.052 0.000 1.003 275 A CA 0.677 52.757 52.037 0.072 0.000 0.778 275 A CB -0.580 18.448 19.000 0.047 0.000 0.907 275 A HN 0.524 nan 8.150 nan 0.000 0.507 276 C N 3.930 123.243 119.300 0.022 0.000 2.408 276 C HA 0.786 5.246 4.460 -0.000 0.000 0.321 276 C C -0.452 174.529 174.990 -0.015 0.000 1.245 276 C CA -0.651 58.368 59.018 0.003 0.000 1.523 276 C CB -0.290 27.444 27.740 -0.011 0.000 2.178 276 C HN 0.715 nan 8.230 nan 0.000 0.488 277 I N 5.286 125.844 120.570 -0.019 0.000 2.500 277 I HA 0.443 4.613 4.170 -0.000 0.000 0.286 277 I C -0.654 175.438 176.117 -0.041 0.000 1.063 277 I CA 0.004 61.285 61.300 -0.033 0.000 1.062 277 I CB 1.532 39.520 38.000 -0.020 0.000 1.223 277 I HN 0.693 nan 8.210 nan 0.000 0.435 278 Q N 5.470 125.232 119.800 -0.064 0.000 2.289 278 Q HA 0.694 5.034 4.340 -0.000 0.000 0.270 278 Q C -0.477 175.474 176.000 -0.081 0.000 1.038 278 Q CA -0.360 55.405 55.803 -0.063 0.000 0.812 278 Q CB 2.561 31.266 28.738 -0.055 0.000 1.300 278 Q HN 0.908 nan 8.270 nan 0.000 0.427 279 G N 2.300 111.065 108.800 -0.058 0.000 2.409 279 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.421 279 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.421 279 G C -1.316 173.557 174.900 -0.045 0.000 1.259 279 G CA -0.611 44.456 45.100 -0.054 0.000 1.011 279 G HN 0.647 nan 8.290 nan 0.000 0.497 280 E N 0.124 120.301 120.200 -0.038 0.000 2.104 280 E HA 0.472 4.822 4.350 -0.000 0.000 0.278 280 E C -0.108 176.470 176.600 -0.035 0.000 1.127 280 E CA -0.050 56.331 56.400 -0.033 0.000 0.897 280 E CB -0.076 29.610 29.700 -0.024 0.000 1.043 280 E HN 0.415 nan 8.360 nan 0.000 0.410 281 I N 4.984 125.533 120.570 -0.035 0.000 2.569 281 I HA 0.241 4.411 4.170 -0.000 0.000 0.290 281 I C -1.125 174.974 176.117 -0.030 0.000 1.088 281 I CA -1.091 60.192 61.300 -0.028 0.000 1.047 281 I CB 1.797 39.780 38.000 -0.029 0.000 1.237 281 I HN 0.405 nan 8.210 nan 0.000 0.421 282 L N 7.873 129.076 121.223 -0.034 0.000 2.298 282 L HA 0.646 4.986 4.340 -0.000 0.000 0.284 282 L C -1.136 175.747 176.870 0.022 0.000 1.013 282 L CA 0.014 54.815 54.840 -0.064 0.000 0.824 282 L CB 0.940 42.860 42.059 -0.231 0.000 1.221 282 L HN 0.403 nan 8.230 nan 0.000 0.418 283 I N 5.219 125.808 120.570 0.031 0.000 2.436 283 I HA 0.569 4.739 4.170 -0.000 0.000 0.289 283 I C -0.838 175.315 176.117 0.060 0.000 1.010 283 I CA -0.429 60.909 61.300 0.063 0.000 1.098 283 I CB 1.868 39.891 38.000 0.038 0.000 1.266 283 I HN 0.724 nan 8.210 nan 0.000 0.434 284 E N 4.658 124.903 120.200 0.074 0.000 2.416 284 E HA 0.654 5.003 4.350 -0.000 0.000 0.280 284 E C -0.854 175.758 176.600 0.020 0.000 1.055 284 E CA -1.301 55.132 56.400 0.054 0.000 0.825 284 E CB 1.204 30.943 29.700 0.064 0.000 1.312 284 E HN 0.374 nan 8.360 nan 0.000 0.452 285 R N 1.576 122.079 120.500 0.005 0.000 2.823 285 R HA -0.189 4.151 4.340 -0.000 0.000 0.294 285 R C -1.194 175.083 176.300 -0.038 0.000 0.952 285 R CA 1.280 57.359 56.100 -0.035 0.000 0.695 285 R CB -2.387 27.854 30.300 -0.099 0.000 1.795 285 R HN 0.779 nan 8.270 nan 0.000 0.468 286 Q N -1.012 118.779 119.800 -0.015 0.000 2.459 286 Q HA -0.203 4.137 4.340 -0.000 0.000 0.322 286 Q C -0.901 175.091 176.000 -0.014 0.000 1.427 286 Q CA 1.171 56.965 55.803 -0.015 0.000 0.861 286 Q CB -0.907 27.812 28.738 -0.031 0.000 1.137 286 Q HN 0.340 nan 8.270 nan 0.000 0.394 287 V N 0.813 120.726 119.914 -0.000 0.000 2.495 287 V HA 0.437 4.557 4.120 -0.000 0.000 0.298 287 V C 0.086 176.184 176.094 0.008 0.000 1.031 287 V CA -0.452 61.849 62.300 0.001 0.000 0.871 287 V CB 1.886 33.713 31.823 0.007 0.000 0.988 287 V HN 0.337 nan 8.190 nan 0.000 0.432 288 E N 4.152 124.355 120.200 0.005 0.000 2.185 288 E HA 0.612 4.962 4.350 -0.000 0.000 0.261 288 E C -1.820 174.785 176.600 0.009 0.000 0.879 288 E CA -0.665 55.740 56.400 0.009 0.000 0.756 288 E CB 1.496 31.200 29.700 0.006 0.000 1.152 288 E HN 0.547 nan 8.360 nan 0.000 0.416 289 I N 3.682 124.259 120.570 0.012 0.000 2.436 289 I HA 0.331 4.501 4.170 -0.000 0.000 0.289 289 I C 0.034 176.161 176.117 0.018 0.000 1.010 289 I CA -0.123 61.185 61.300 0.014 0.000 1.098 289 I CB 1.669 39.677 38.000 0.013 0.000 1.266 289 I HN 0.614 nan 8.210 nan 0.000 0.434 290 S N 2.834 118.546 115.700 0.020 0.000 3.287 290 S HA 0.944 5.414 4.470 -0.000 0.000 0.324 290 S C 0.392 175.010 174.600 0.031 0.000 1.205 290 S CA -0.313 57.901 58.200 0.024 0.000 1.020 290 S CB 0.477 63.685 63.200 0.013 0.000 1.398 290 S HN 1.473 nan 8.310 nan 0.000 0.679 291 G N 1.518 110.333 108.800 0.025 0.000 2.582 291 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.288 291 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.288 291 G C 0.074 175.027 174.900 0.089 0.000 1.247 291 G CA 0.499 45.620 45.100 0.036 0.000 0.972 291 G HN 0.855 nan 8.290 nan 0.000 0.557 292 R N 0.887 121.437 120.500 0.085 0.000 2.468 292 R HA 0.520 4.859 4.340 -0.000 0.000 0.280 292 R C 1.315 177.644 176.300 0.047 0.000 0.963 292 R CA 0.396 56.553 56.100 0.095 0.000 1.083 292 R CB 0.156 30.499 30.300 0.072 0.000 1.200 292 R HN 0.880 nan 8.270 nan 0.000 0.541 293 A N 1.347 124.191 122.820 0.039 0.000 2.587 293 A HA 0.339 4.659 4.320 -0.000 0.000 0.233 293 A C 0.098 177.689 177.584 0.011 0.000 1.049 293 A CA 0.426 52.475 52.037 0.020 0.000 0.754 293 A CB 0.180 19.190 19.000 0.016 0.000 0.977 293 A HN 0.338 nan 8.150 nan 0.000 0.509 294 A N 1.976 124.794 122.820 -0.003 0.000 2.343 294 A HA 0.603 4.923 4.320 -0.000 0.000 0.308 294 A C -0.811 176.749 177.584 -0.040 0.000 1.092 294 A CA -0.425 51.600 52.037 -0.020 0.000 0.751 294 A CB 1.393 20.382 19.000 -0.018 0.000 1.203 294 A HN 1.252 nan 8.150 nan 0.000 0.452 295 V N 4.157 124.037 119.914 -0.056 0.000 2.305 295 V HA 0.374 4.494 4.120 -0.000 0.000 0.275 295 V C -1.082 174.934 176.094 -0.130 0.000 1.020 295 V CA -0.088 62.166 62.300 -0.077 0.000 0.811 295 V CB 0.355 32.150 31.823 -0.046 0.000 1.031 295 V HN 0.681 nan 8.190 nan 0.000 0.439 296 I N 3.556 123.989 120.570 -0.227 0.000 2.418 296 I HA 0.726 4.895 4.170 -0.000 0.000 0.287 296 I C 0.421 176.207 176.117 -0.551 0.000 1.008 296 I CA -0.596 60.474 61.300 -0.382 0.000 1.104 296 I CB 1.986 39.677 38.000 -0.515 0.000 1.264 296 I HN 0.525 nan 8.210 nan 0.000 0.438 297 A N 6.576 129.168 122.820 -0.379 0.000 2.444 297 A HA 0.674 4.994 4.320 -0.000 0.000 0.332 297 A C -0.623 176.824 177.584 -0.229 0.000 1.430 297 A CA -0.405 51.463 52.037 -0.281 0.000 0.975 297 A CB -0.457 18.470 19.000 -0.121 0.000 1.147 297 A HN 0.433 nan 8.150 nan 0.000 0.524 298 F N 1.622 121.572 119.950 0.000 0.000 2.538 298 F HA 0.135 4.662 4.527 -0.000 0.000 0.371 298 F C 1.259 177.057 175.800 -0.002 0.000 1.087 298 F CA 0.138 58.137 58.000 -0.002 0.000 1.250 298 F CB 0.083 39.082 39.000 -0.002 0.000 1.110 298 F HN 0.789 nan 8.300 nan 0.000 0.570 302 T N 1.234 115.795 114.554 0.012 0.000 2.923 302 T HA 0.610 4.959 4.350 -0.000 0.000 0.311 302 T C -1.359 173.348 174.700 0.011 0.000 1.183 302 T CA -0.318 61.784 62.100 0.003 0.000 1.020 302 T CB 1.364 70.237 68.868 0.008 0.000 1.165 302 T HN 0.256 nan 8.240 nan 0.000 0.482 303 I N 1.830 122.405 120.570 0.009 0.000 2.582 303 I HA 0.396 4.566 4.170 -0.000 0.000 0.292 303 I C -0.687 175.484 176.117 0.090 0.000 1.066 303 I CA -0.802 60.519 61.300 0.035 0.000 1.053 303 I CB 2.377 40.375 38.000 -0.003 0.000 1.241 303 I HN 0.646 nan 8.210 nan 0.000 0.421 304 H N 6.659 125.725 119.070 -0.007 0.000 2.727 304 H HA 0.602 5.157 4.556 -0.000 0.000 0.330 304 H C -1.693 173.633 175.328 -0.003 0.000 0.986 304 H CA -0.749 55.299 56.048 -0.000 0.000 1.251 304 H CB 1.285 31.054 29.762 0.012 0.000 1.493 304 H HN 0.420 nan 8.280 nan 0.000 0.515 305 L N 5.608 126.986 121.223 0.258 0.000 2.322 305 L HA 0.544 4.884 4.340 -0.000 0.000 0.281 305 L C -0.284 176.622 176.870 0.060 0.000 1.014 305 L CA -0.695 54.187 54.840 0.070 0.000 0.815 305 L CB 2.039 44.127 42.059 0.048 0.000 1.247 305 L HN 0.544 nan 8.230 nan 0.000 0.421 306 R N 1.219 121.671 120.500 -0.079 0.000 2.574 306 R HA 0.675 5.015 4.340 -0.000 0.000 0.288 306 R C -0.503 175.737 176.300 -0.100 0.000 1.004 306 R CA -0.382 55.658 56.100 -0.100 0.000 0.895 306 R CB 2.218 32.383 30.300 -0.224 0.000 1.191 306 R HN 0.767 nan 8.270 nan 0.000 0.444 307 G N 2.360 111.109 108.800 -0.085 0.000 2.828 307 G HA2 0.498 4.458 3.960 -0.000 0.000 0.244 307 G HA3 0.498 4.458 3.960 -0.000 0.000 0.244 307 G C -2.462 172.380 174.900 -0.098 0.000 1.365 307 G CA -1.272 43.784 45.100 -0.073 0.000 1.041 307 G HN 0.473 nan 8.290 nan 0.000 0.560 308 P HA 0.142 nan 4.420 nan 0.000 0.264 308 P C -0.769 176.509 177.300 -0.037 0.000 1.183 308 P CA 0.679 63.752 63.100 -0.044 0.000 0.763 308 P CB 0.903 32.582 31.700 -0.035 0.000 0.807 309 K N 1.910 122.295 120.400 -0.026 0.000 2.583 309 K HA 0.352 4.672 4.320 -0.000 0.000 0.260 309 K C -1.958 174.635 176.600 -0.011 0.000 0.931 309 K CA -0.713 55.561 56.287 -0.020 0.000 0.849 309 K CB 1.828 34.312 32.500 -0.026 0.000 1.347 309 K HN 0.110 nan 8.250 nan 0.000 0.425 310 V N 5.066 124.975 119.914 -0.008 0.000 2.357 310 V HA 0.459 4.579 4.120 -0.000 0.000 0.284 310 V C -0.687 175.406 176.094 -0.001 0.000 1.018 310 V CA -0.800 61.498 62.300 -0.003 0.000 0.841 310 V CB 1.145 32.967 31.823 -0.001 0.000 0.991 310 V HN 0.546 nan 8.190 nan 0.000 0.437 311 I N 6.750 127.322 120.570 0.002 0.000 2.362 311 I HA 0.578 4.748 4.170 -0.000 0.000 0.289 311 I C 0.159 176.281 176.117 0.008 0.000 0.994 311 I CA 0.141 61.443 61.300 0.003 0.000 1.158 311 I CB 1.342 39.344 38.000 0.003 0.000 1.315 311 I HN 0.882 nan 8.210 nan 0.000 0.451 312 N N 3.680 122.385 118.700 0.009 0.000 3.633 312 N HA 0.644 5.384 4.740 -0.000 0.000 0.344 312 N C 0.610 176.129 175.510 0.015 0.000 1.627 312 N CA -0.174 52.884 53.050 0.013 0.000 0.754 312 N CB -0.394 38.100 38.487 0.011 0.000 2.450 312 N HN 0.662 nan 8.380 nan 0.000 0.592 313 G N 0.392 109.201 108.800 0.016 0.000 2.685 313 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.329 313 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.329 313 G C -0.167 174.746 174.900 0.021 0.000 1.271 313 G CA 1.055 46.165 45.100 0.017 0.000 1.003 313 G HN 0.799 nan 8.290 nan 0.000 0.549 314 E N 1.315 121.524 120.200 0.016 0.000 2.736 314 E HA 0.238 4.588 4.350 -0.000 0.000 0.208 314 E C -0.841 175.766 176.600 0.011 0.000 0.996 314 E CA -0.350 56.058 56.400 0.014 0.000 1.104 314 E CB 0.267 29.974 29.700 0.012 0.000 1.111 314 E HN 0.408 nan 8.360 nan 0.000 0.455 315 D N 2.072 122.478 120.400 0.011 0.000 2.487 315 D HA -0.037 4.603 4.640 -0.000 0.000 0.243 315 D C 0.080 176.384 176.300 0.006 0.000 1.154 315 D CA 0.652 54.657 54.000 0.007 0.000 0.876 315 D CB 0.514 41.317 40.800 0.005 0.000 1.161 315 D HN 0.078 nan 8.370 nan 0.000 0.478 316 R N 3.494 123.998 120.500 0.007 0.000 2.337 316 R HA 0.307 4.647 4.340 -0.000 0.000 0.319 316 R C -1.110 175.191 176.300 0.001 0.000 0.954 316 R CA -0.630 55.474 56.100 0.006 0.000 0.840 316 R CB 0.408 30.720 30.300 0.020 0.000 1.164 316 R HN 0.262 nan 8.270 nan 0.000 0.472 317 I N 5.149 125.709 120.570 -0.017 0.000 2.355 317 I HA 0.209 4.379 4.170 -0.000 0.000 0.288 317 I C 0.980 177.064 176.117 -0.056 0.000 0.999 317 I CA -0.547 60.739 61.300 -0.023 0.000 1.163 317 I CB 1.303 39.289 38.000 -0.024 0.000 1.316 317 I HN 0.741 nan 8.210 nan 0.000 0.454 318 T N 2.624 117.159 114.554 -0.032 0.000 3.043 318 T HA 0.317 4.667 4.350 -0.000 0.000 0.272 318 T C 0.440 175.130 174.700 -0.017 0.000 0.990 318 T CA -0.412 61.651 62.100 -0.061 0.000 0.897 318 T CB 0.345 69.245 68.868 0.054 0.000 1.111 318 T HN 0.740 nan 8.240 nan 0.000 0.529 319 R N -0.294 120.206 120.500 -0.001 0.000 2.663 319 R HA 0.497 4.837 4.340 -0.000 0.000 0.267 319 R C -1.612 174.697 176.300 0.014 0.000 1.038 319 R CA -0.697 55.411 56.100 0.015 0.000 0.886 319 R CB 0.128 30.446 30.300 0.031 0.000 1.249 319 R HN -0.101 nan 8.270 nan 0.000 0.463 320 T N 4.317 118.887 114.554 0.025 0.000 2.822 320 T HA 0.108 4.458 4.350 -0.000 0.000 0.288 320 T C -2.020 172.683 174.700 0.006 0.000 0.991 320 T CA -0.177 61.938 62.100 0.025 0.000 1.176 320 T CB 0.270 69.166 68.868 0.047 0.000 0.951 320 T HN 0.406 nan 8.240 nan 0.000 0.526 321 P HA 0.180 nan 4.420 nan 0.000 0.281 321 P C -0.276 177.013 177.300 -0.019 0.000 1.286 321 P CA -0.300 62.794 63.100 -0.011 0.000 0.772 321 P CB 0.468 32.159 31.700 -0.015 0.000 0.862 322 L N 4.970 126.188 121.223 -0.009 0.000 2.583 322 L HA 0.205 4.545 4.340 -0.000 0.000 0.239 322 L C 0.773 177.639 176.870 -0.008 0.000 1.347 322 L CA -0.290 54.544 54.840 -0.009 0.000 1.246 322 L CB -0.592 41.467 42.059 -0.000 0.000 1.496 322 L HN 0.248 nan 8.230 nan 0.000 0.413 323 V N -3.591 116.314 119.914 -0.014 0.000 3.203 323 V HA 0.905 5.025 4.120 -0.000 0.000 0.305 323 V C 0.744 176.830 176.094 -0.014 0.000 1.361 323 V CA -0.303 61.991 62.300 -0.010 0.000 1.066 323 V CB 0.773 32.592 31.823 -0.008 0.000 1.085 323 V HN 0.451 nan 8.190 nan 0.000 0.456 324 G N 1.080 109.875 108.800 -0.009 0.000 2.661 324 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.327 324 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.327 324 G C 1.067 175.962 174.900 -0.009 0.000 1.320 324 G CA 1.243 46.337 45.100 -0.010 0.000 0.997 324 G HN 1.832 nan 8.290 nan 0.000 0.543 325 S N 0.265 115.949 115.700 -0.028 0.000 2.465 325 S HA -0.027 4.443 4.470 -0.000 0.000 0.241 325 S C 2.297 176.880 174.600 -0.029 0.000 1.000 325 S CA 1.203 59.378 58.200 -0.040 0.000 0.964 325 S CB -0.159 62.982 63.200 -0.099 0.000 0.763 325 S HN 0.438 nan 8.310 nan 0.000 0.512 326 L N 0.571 121.764 121.223 -0.051 0.000 2.093 326 L HA 0.084 4.424 4.340 -0.000 0.000 0.208 326 L C 1.708 178.591 176.870 0.022 0.000 1.085 326 L CA 1.605 56.401 54.840 -0.074 0.000 0.755 326 L CB -0.966 41.024 42.059 -0.115 0.000 0.904 326 L HN 0.392 nan 8.230 nan 0.000 0.435 327 L N -1.503 119.735 121.223 0.026 0.000 2.640 327 L HA 0.189 4.528 4.340 -0.000 0.000 0.230 327 L C 0.464 177.355 176.870 0.035 0.000 1.123 327 L CA 0.073 54.925 54.840 0.020 0.000 0.900 327 L CB 0.389 42.451 42.059 0.005 0.000 1.146 327 L HN 0.169 nan 8.230 nan 0.000 0.484 328 E N 0.091 120.354 120.200 0.104 0.000 2.334 328 E HA 0.261 4.611 4.350 -0.000 0.000 0.280 328 E C -0.953 175.779 176.600 0.220 0.000 0.899 328 E CA -0.382 56.082 56.400 0.108 0.000 0.813 328 E CB 1.042 30.776 29.700 0.057 0.000 1.318 328 E HN 0.246 nan 8.360 nan 0.000 0.399 329 H N 2.094 121.150 119.070 -0.024 0.000 2.530 329 H HA 0.406 4.962 4.556 -0.000 0.000 0.342 329 H C 0.165 175.467 175.328 -0.043 0.000 1.312 329 H CA -1.114 54.867 56.048 -0.113 0.000 1.376 329 H CB 0.751 30.399 29.762 -0.190 0.000 1.692 329 H HN 0.529 nan 8.280 nan 0.000 0.622 330 H N 0.000 119.149 119.070 0.132 0.000 2.539 330 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 330 H CA 0.000 56.088 56.048 0.067 0.000 1.023 330 H CB 0.000 29.799 29.762 0.062 0.000 1.292 330 H HN 0.000 nan 8.280 nan 0.000 0.496