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 2egx_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIVVKVGGAE GINYEAVAKD AASLWKEGVK LLLVHGGSAE TNKVAEALGH DATA SEQUENCE PPRFLTHPGG QVSRLTDRKT LEIFEMVYCG LVNKRLVELL QKEGANAIGL DATA SEQUENCE SGLDGRLFVG RRKTAVKYVX XXKVKVHRGD YTGTVEEVNK ALLDLLLQAG DATA SEQUENCE YLPVLTPPAL SYENEAINTD GDQIAALLAT LYGAEALVYL SNVPGLLARY DATA SEQUENCE PDEASLVREI PVERIEDPEY LALAQGRMKR KVMGAVEAVK GGVKRVVFAD DATA SEQUENCE GRVENPIRRA LSGEGTVVR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.283 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 I N 4.233 124.772 120.570 -0.051 0.000 2.466 2 I HA 0.669 4.839 4.170 0.000 0.000 0.289 2 I C -1.023 175.046 176.117 -0.080 0.000 1.026 2 I CA -1.123 60.144 61.300 -0.055 0.000 1.078 2 I CB 2.177 40.154 38.000 -0.039 0.000 1.249 2 I HN 0.496 nan 8.210 nan 0.000 0.429 3 V N 7.120 126.973 119.914 -0.101 0.000 2.398 3 V HA 0.412 4.532 4.120 0.000 0.000 0.286 3 V C -0.176 175.820 176.094 -0.164 0.000 1.026 3 V CA -0.633 61.593 62.300 -0.122 0.000 0.868 3 V CB 1.951 33.702 31.823 -0.120 0.000 0.982 3 V HN 0.375 nan 8.190 nan 0.000 0.443 4 V N 4.771 124.605 119.914 -0.132 0.000 2.448 4 V HA 0.505 4.625 4.120 0.000 0.000 0.295 4 V C -0.167 175.845 176.094 -0.136 0.000 1.025 4 V CA -0.919 61.293 62.300 -0.146 0.000 0.859 4 V CB 1.868 33.645 31.823 -0.077 0.000 0.988 4 V HN 0.831 nan 8.190 nan 0.000 0.431 5 K N 4.610 124.884 120.400 -0.209 0.000 2.293 5 K HA 0.551 4.871 4.320 0.000 0.000 0.267 5 K C -1.078 175.523 176.600 0.002 0.000 1.010 5 K CA -0.314 55.912 56.287 -0.103 0.000 0.875 5 K CB 1.436 33.837 32.500 -0.165 0.000 1.106 5 K HN 0.412 nan 8.250 nan 0.000 0.450 6 V N 4.596 124.542 119.914 0.053 0.000 2.406 6 V HA 0.422 4.542 4.120 0.000 0.000 0.272 6 V C 1.050 177.191 176.094 0.077 0.000 1.043 6 V CA -0.488 61.836 62.300 0.041 0.000 0.915 6 V CB 0.884 32.735 31.823 0.047 0.000 0.988 6 V HN 0.910 nan 8.190 nan 0.000 0.466 7 G N 3.332 112.165 108.800 0.055 0.000 2.667 7 G HA2 0.394 4.354 3.960 0.000 0.000 0.250 7 G HA3 0.394 4.354 3.960 0.000 0.000 0.250 7 G C 0.938 175.863 174.900 0.041 0.000 1.212 7 G CA 0.140 45.284 45.100 0.073 0.000 0.874 7 G HN 0.998 nan 8.290 nan 0.000 0.561 8 G N -0.825 108.005 108.800 0.050 0.000 3.159 8 G HA2 0.474 4.434 3.960 0.000 0.000 0.232 8 G HA3 0.474 4.434 3.960 0.000 0.000 0.232 8 G C 0.816 175.729 174.900 0.022 0.000 1.116 8 G CA 0.859 45.972 45.100 0.022 0.000 0.767 8 G HN 0.984 nan 8.290 nan 0.000 0.547 9 A N 0.325 123.161 122.820 0.026 0.000 2.448 9 A HA 0.382 4.702 4.320 0.000 0.000 0.239 9 A C 0.438 178.035 177.584 0.022 0.000 1.080 9 A CA -0.173 51.880 52.037 0.027 0.000 0.779 9 A CB 0.265 19.287 19.000 0.035 0.000 1.026 9 A HN 0.353 nan 8.150 nan 0.000 0.499 10 E N -0.451 119.765 120.200 0.027 0.000 2.392 10 E HA 0.359 4.709 4.350 0.000 0.000 0.264 10 E C 1.161 177.770 176.600 0.015 0.000 1.024 10 E CA 1.048 57.463 56.400 0.026 0.000 0.903 10 E CB 0.170 29.886 29.700 0.026 0.000 0.963 10 E HN 1.376 nan 8.360 nan 0.000 0.432 11 G N 3.911 112.720 108.800 0.014 0.000 2.176 11 G HA2 -0.204 3.756 3.960 0.000 0.000 0.232 11 G HA3 -0.204 3.756 3.960 0.000 0.000 0.232 11 G C 0.195 175.074 174.900 -0.036 0.000 0.986 11 G CA -0.126 44.973 45.100 -0.001 0.000 0.643 11 G HN 0.472 nan 8.290 nan 0.000 0.522 12 I N 1.576 122.098 120.570 -0.080 0.000 2.683 12 I HA 0.044 4.215 4.170 0.000 0.000 0.286 12 I C 0.873 176.854 176.117 -0.227 0.000 1.175 12 I CA 0.047 61.211 61.300 -0.228 0.000 1.429 12 I CB 0.506 38.218 38.000 -0.479 0.000 1.371 12 I HN 0.348 nan 8.210 nan 0.000 0.569 13 N N 5.446 124.029 118.700 -0.195 0.000 2.719 13 N HA 0.097 4.837 4.740 0.000 0.000 0.243 13 N C 0.599 176.033 175.510 -0.127 0.000 1.104 13 N CA -0.333 52.659 53.050 -0.097 0.000 0.981 13 N CB 0.331 38.786 38.487 -0.053 0.000 1.290 13 N HN 0.373 nan 8.380 nan 0.000 0.513 14 Y N 1.635 121.914 120.300 -0.034 0.000 2.165 14 Y HA -0.221 4.329 4.550 0.000 0.000 0.286 14 Y C 1.894 177.771 175.900 -0.038 0.000 1.155 14 Y CA 1.133 59.206 58.100 -0.046 0.000 1.164 14 Y CB 0.139 38.558 38.460 -0.068 0.000 0.978 14 Y HN 0.553 nan 8.280 nan 0.000 0.513 15 E N 0.076 120.344 120.200 0.114 0.000 2.058 15 E HA -0.238 4.112 4.350 0.000 0.000 0.194 15 E C 2.378 178.995 176.600 0.028 0.000 0.997 15 E CA 1.442 57.876 56.400 0.056 0.000 0.801 15 E CB -0.572 29.151 29.700 0.038 0.000 0.746 15 E HN 0.440 nan 8.360 nan 0.000 0.450 16 A N 0.381 123.207 122.820 0.010 0.000 1.902 16 A HA -0.145 4.175 4.320 0.000 0.000 0.217 16 A C 2.496 180.076 177.584 -0.008 0.000 1.181 16 A CA 1.407 53.443 52.037 -0.003 0.000 0.623 16 A CB -0.718 18.274 19.000 -0.014 0.000 0.818 16 A HN 0.148 nan 8.150 nan 0.000 0.443 17 V N -0.099 119.801 119.914 -0.024 0.000 2.295 17 V HA -0.266 3.854 4.120 0.000 0.000 0.246 17 V C 3.070 179.166 176.094 0.003 0.000 1.049 17 V CA 2.041 64.325 62.300 -0.027 0.000 1.024 17 V CB -1.248 30.535 31.823 -0.068 0.000 0.648 17 V HN 0.616 nan 8.190 nan 0.000 0.447 18 A N -0.344 122.489 122.820 0.021 0.000 1.902 18 A HA -0.267 4.053 4.320 0.000 0.000 0.217 18 A C 2.350 179.942 177.584 0.014 0.000 1.181 18 A CA 2.192 54.240 52.037 0.018 0.000 0.623 18 A CB -0.501 18.513 19.000 0.023 0.000 0.818 18 A HN 0.534 nan 8.150 nan 0.000 0.443 19 K N -0.719 119.691 120.400 0.016 0.000 2.057 19 K HA -0.225 4.095 4.320 0.000 0.000 0.207 19 K C 1.681 178.296 176.600 0.025 0.000 1.049 19 K CA 1.796 58.095 56.287 0.019 0.000 0.931 19 K CB -0.201 32.308 32.500 0.016 0.000 0.714 19 K HN 0.384 nan 8.250 nan 0.000 0.440 20 D N -0.068 120.344 120.400 0.019 0.000 2.103 20 D HA -0.042 4.599 4.640 0.000 0.000 0.199 20 D C 1.713 178.034 176.300 0.035 0.000 0.978 20 D CA 1.313 55.326 54.000 0.022 0.000 0.829 20 D CB -0.060 40.746 40.800 0.009 0.000 0.981 20 D HN 0.311 nan 8.370 nan 0.000 0.464 21 A N 0.641 123.480 122.820 0.031 0.000 1.902 21 A HA -0.012 4.308 4.320 0.000 0.000 0.217 21 A C 2.345 179.984 177.584 0.091 0.000 1.181 21 A CA 2.337 54.402 52.037 0.047 0.000 0.623 21 A CB -0.959 18.054 19.000 0.021 0.000 0.818 21 A HN 0.281 nan 8.150 nan 0.000 0.443 22 A N 0.342 123.204 122.820 0.069 0.000 1.902 22 A HA -0.104 4.216 4.320 0.000 0.000 0.217 22 A C 2.534 180.223 177.584 0.175 0.000 1.181 22 A CA 2.423 54.528 52.037 0.112 0.000 0.623 22 A CB -1.012 18.020 19.000 0.053 0.000 0.818 22 A HN 1.021 nan 8.150 nan 0.000 0.443 23 S N 0.036 115.800 115.700 0.107 0.000 2.382 23 S HA -0.100 4.370 4.470 0.000 0.000 0.228 23 S C 1.907 176.561 174.600 0.089 0.000 1.027 23 S CA 1.454 59.706 58.200 0.087 0.000 0.991 23 S CB -0.737 62.494 63.200 0.051 0.000 0.823 23 S HN 0.439 nan 8.310 nan 0.000 0.469 24 L N -0.876 120.404 121.223 0.095 0.000 2.056 24 L HA -0.003 4.337 4.340 0.000 0.000 0.207 24 L C 2.580 179.514 176.870 0.107 0.000 1.078 24 L CA 1.670 56.556 54.840 0.077 0.000 0.749 24 L CB -0.588 41.512 42.059 0.068 0.000 0.901 24 L HN 0.455 nan 8.230 nan 0.000 0.433 25 W N 1.463 122.753 121.300 -0.017 0.000 2.358 25 W HA -0.212 4.448 4.660 0.000 0.000 0.303 25 W C 2.388 178.895 176.519 -0.020 0.000 1.208 25 W CA 1.462 58.796 57.345 -0.019 0.000 1.274 25 W CB 0.040 29.491 29.460 -0.015 0.000 1.138 25 W HN -0.097 nan 8.180 nan 0.000 0.515 26 K N -0.002 120.494 120.400 0.160 0.000 2.442 26 K HA -0.119 4.201 4.320 0.000 0.000 0.198 26 K C 1.222 177.754 176.600 -0.114 0.000 1.042 26 K CA 1.175 57.453 56.287 -0.015 0.000 0.958 26 K CB -0.168 32.402 32.500 0.116 0.000 0.766 26 K HN 0.314 nan 8.250 nan 0.000 0.474 27 E N -0.399 119.750 120.200 -0.084 0.000 2.463 27 E HA 0.047 4.397 4.350 0.000 0.000 0.193 27 E C 0.613 177.135 176.600 -0.131 0.000 1.041 27 E CA 0.118 56.467 56.400 -0.085 0.000 0.879 27 E CB 0.644 30.321 29.700 -0.038 0.000 0.997 27 E HN 0.426 nan 8.360 nan 0.000 0.478 28 G N 1.064 109.728 108.800 -0.227 0.000 2.157 28 G HA2 -0.264 3.696 3.960 0.000 0.000 0.248 28 G HA3 -0.264 3.696 3.960 0.000 0.000 0.248 28 G C 0.323 175.121 174.900 -0.170 0.000 0.979 28 G CA 0.043 44.998 45.100 -0.243 0.000 0.650 28 G HN 0.169 nan 8.290 nan 0.000 0.529 29 V N 1.700 121.545 119.914 -0.116 0.000 2.455 29 V HA 0.260 4.380 4.120 0.000 0.000 0.273 29 V C 0.989 177.067 176.094 -0.025 0.000 1.045 29 V CA -0.140 62.130 62.300 -0.050 0.000 0.976 29 V CB 1.153 32.971 31.823 -0.009 0.000 0.993 29 V HN 0.330 nan 8.190 nan 0.000 0.475 30 K N 6.035 126.422 120.400 -0.022 0.000 2.379 30 K HA 0.523 4.844 4.320 0.000 0.000 0.284 30 K C -0.769 175.845 176.600 0.024 0.000 1.044 30 K CA 0.044 56.336 56.287 0.009 0.000 0.974 30 K CB 0.487 32.981 32.500 -0.011 0.000 0.962 30 K HN 0.489 nan 8.250 nan 0.000 0.474 31 L N 3.619 124.888 121.223 0.077 0.000 2.393 31 L HA 0.567 4.907 4.340 0.000 0.000 0.260 31 L C -0.957 175.908 176.870 -0.007 0.000 1.002 31 L CA -1.023 53.838 54.840 0.035 0.000 0.818 31 L CB 1.702 43.816 42.059 0.092 0.000 1.369 31 L HN 0.434 nan 8.230 nan 0.000 0.412 32 L N 2.827 124.017 121.223 -0.055 0.000 2.438 32 L HA 0.565 4.905 4.340 0.000 0.000 0.270 32 L C -1.152 175.703 176.870 -0.025 0.000 0.972 32 L CA -0.380 54.426 54.840 -0.057 0.000 0.831 32 L CB 2.366 44.352 42.059 -0.123 0.000 1.273 32 L HN 0.402 nan 8.230 nan 0.000 0.405 33 L N 3.979 125.208 121.223 0.010 0.000 2.317 33 L HA 0.697 5.037 4.340 0.000 0.000 0.281 33 L C -0.808 176.104 176.870 0.070 0.000 1.024 33 L CA -0.845 54.015 54.840 0.033 0.000 0.810 33 L CB 2.229 44.319 42.059 0.051 0.000 1.240 33 L HN 0.259 nan 8.230 nan 0.000 0.427 34 V N 2.546 122.495 119.914 0.058 0.000 2.588 34 V HA 0.479 4.599 4.120 0.000 0.000 0.304 34 V C -0.430 175.714 176.094 0.084 0.000 1.042 34 V CA -0.674 61.655 62.300 0.049 0.000 0.877 34 V CB 1.608 33.438 31.823 0.011 0.000 0.996 34 V HN 0.819 nan 8.190 nan 0.000 0.425 35 H N 2.225 121.362 119.070 0.111 0.000 2.927 35 H HA 0.895 5.451 4.556 0.000 0.000 0.316 35 H C -0.160 175.242 175.328 0.124 0.000 1.403 35 H CA -0.312 55.798 56.048 0.104 0.000 1.288 35 H CB 2.335 32.166 29.762 0.114 0.000 1.944 35 H HN 0.706 nan 8.280 nan 0.000 0.629 36 G N -2.123 106.829 108.800 0.253 0.000 3.259 36 G HA2 0.479 4.439 3.960 0.000 0.000 0.178 36 G HA3 0.479 4.439 3.960 0.000 0.000 0.178 36 G C -0.053 174.545 174.900 -0.504 0.000 1.129 36 G CA -0.703 44.423 45.100 0.044 0.000 0.816 36 G HN 1.121 nan 8.290 nan 0.000 0.634 37 G N -0.907 107.389 108.800 -0.841 0.000 4.553 37 G HA2 0.262 4.222 3.960 0.000 0.000 0.222 37 G HA3 0.262 4.222 3.960 0.000 0.000 0.222 37 G C 1.158 175.737 174.900 -0.534 0.000 0.795 37 G CA 1.187 45.756 45.100 -0.885 0.000 1.181 37 G HN 1.386 nan 8.290 nan 0.000 0.766 38 S N 0.569 116.177 115.700 -0.153 0.000 2.353 38 S HA 0.028 4.498 4.470 0.000 0.000 0.222 38 S C 2.663 177.314 174.600 0.086 0.000 1.035 38 S CA 1.927 60.199 58.200 0.119 0.000 1.025 38 S CB -0.532 62.781 63.200 0.188 0.000 0.902 38 S HN 1.385 nan 8.310 nan 0.000 0.440 39 A N 2.007 124.852 122.820 0.041 0.000 1.883 39 A HA -0.132 4.188 4.320 0.000 0.000 0.217 39 A C 2.204 179.808 177.584 0.034 0.000 1.186 39 A CA 1.693 53.758 52.037 0.047 0.000 0.624 39 A CB -0.875 18.145 19.000 0.034 0.000 0.822 39 A HN 0.716 nan 8.150 nan 0.000 0.444 40 E N -1.073 119.121 120.200 -0.010 0.000 2.204 40 E HA -0.100 4.250 4.350 0.000 0.000 0.194 40 E C 1.964 178.559 176.600 -0.009 0.000 0.989 40 E CA 1.326 57.712 56.400 -0.024 0.000 0.824 40 E CB -0.233 29.424 29.700 -0.071 0.000 0.756 40 E HN 0.603 nan 8.360 nan 0.000 0.477 41 T N 1.260 115.814 114.554 0.000 0.000 2.812 41 T HA -0.085 4.265 4.350 0.000 0.000 0.264 41 T C 1.576 176.333 174.700 0.094 0.000 1.042 41 T CA 0.875 63.009 62.100 0.057 0.000 1.140 41 T CB -0.138 68.808 68.868 0.129 0.000 0.870 41 T HN 0.105 nan 8.240 nan 0.000 0.445 42 N N 1.310 120.084 118.700 0.123 0.000 2.069 42 N HA -0.094 4.646 4.740 0.000 0.000 0.191 42 N C 1.794 177.362 175.510 0.098 0.000 1.031 42 N CA 1.103 54.239 53.050 0.143 0.000 0.852 42 N CB -0.298 38.303 38.487 0.189 0.000 1.018 42 N HN 0.436 nan 8.380 nan 0.000 0.423 43 K N 1.015 121.458 120.400 0.072 0.000 2.026 43 K HA -0.058 4.262 4.320 0.000 0.000 0.208 43 K C 1.813 178.441 176.600 0.047 0.000 1.048 43 K CA 1.000 57.319 56.287 0.053 0.000 0.929 43 K CB -0.023 32.498 32.500 0.035 0.000 0.713 43 K HN -0.094 nan 8.250 nan 0.000 0.439 44 V N 1.277 121.215 119.914 0.040 0.000 2.427 44 V HA -0.213 3.907 4.120 0.000 0.000 0.248 44 V C 2.416 178.542 176.094 0.054 0.000 1.051 44 V CA 1.847 64.169 62.300 0.036 0.000 1.048 44 V CB -0.571 31.265 31.823 0.022 0.000 0.666 44 V HN 0.505 nan 8.190 nan 0.000 0.456 45 A N -0.458 122.403 122.820 0.067 0.000 1.902 45 A HA -0.191 4.129 4.320 0.000 0.000 0.217 45 A C 2.226 179.871 177.584 0.103 0.000 1.181 45 A CA 1.581 53.670 52.037 0.086 0.000 0.623 45 A CB -0.366 18.684 19.000 0.083 0.000 0.818 45 A HN 0.525 nan 8.150 nan 0.000 0.443 46 E N -0.047 120.200 120.200 0.079 0.000 2.051 46 E HA -0.150 4.200 4.350 0.000 0.000 0.192 46 E C 2.402 179.038 176.600 0.060 0.000 0.991 46 E CA 1.220 57.659 56.400 0.065 0.000 0.799 46 E CB -0.586 29.148 29.700 0.057 0.000 0.748 46 E HN 0.568 nan 8.360 nan 0.000 0.449 47 A N 1.379 124.233 122.820 0.056 0.000 1.908 47 A HA -0.137 4.183 4.320 0.000 0.000 0.218 47 A C 2.215 179.838 177.584 0.065 0.000 1.181 47 A CA 1.088 53.154 52.037 0.048 0.000 0.627 47 A CB -0.657 18.366 19.000 0.037 0.000 0.818 47 A HN 0.183 nan 8.150 nan 0.000 0.445 48 L N -0.846 120.437 121.223 0.099 0.000 2.627 48 L HA 0.163 4.503 4.340 0.000 0.000 0.233 48 L C 1.542 178.565 176.870 0.254 0.000 1.144 48 L CA 0.423 55.358 54.840 0.157 0.000 0.892 48 L CB -0.487 41.656 42.059 0.140 0.000 1.039 48 L HN 0.613 nan 8.230 nan 0.000 0.442 49 G N 0.117 108.990 108.800 0.121 0.000 2.147 49 G HA2 -0.302 3.658 3.960 0.000 0.000 0.244 49 G HA3 -0.302 3.658 3.960 0.000 0.000 0.244 49 G C -0.077 174.695 174.900 -0.213 0.000 1.005 49 G CA 0.038 45.120 45.100 -0.030 0.000 0.713 49 G HN 0.597 nan 8.290 nan 0.000 0.515 50 H N -0.082 118.991 119.070 0.005 0.000 2.336 50 H HA 0.417 4.973 4.556 0.000 0.000 0.230 50 H C -2.413 172.910 175.328 -0.009 0.000 1.426 50 H CA -1.656 54.391 56.048 -0.002 0.000 1.359 50 H CB 0.686 30.448 29.762 0.001 0.000 1.555 50 H HN 0.194 nan 8.280 nan 0.000 0.512 51 P HA -0.065 nan 4.420 nan 0.000 0.264 51 P C -2.370 174.926 177.300 -0.008 0.000 1.173 51 P CA -0.578 62.540 63.100 0.030 0.000 0.761 51 P CB 0.329 32.037 31.700 0.013 0.000 0.794 52 P HA 0.217 nan 4.420 nan 0.000 0.271 52 P C -0.502 176.606 177.300 -0.320 0.000 1.216 52 P CA 0.207 63.177 63.100 -0.217 0.000 0.776 52 P CB 0.730 32.322 31.700 -0.179 0.000 0.881 53 R N 2.321 122.524 120.500 -0.495 0.000 2.480 53 R HA 0.539 4.880 4.340 0.000 0.000 0.306 53 R C -0.919 175.041 176.300 -0.566 0.000 0.958 53 R CA -0.470 55.411 56.100 -0.366 0.000 0.861 53 R CB 1.042 31.206 30.300 -0.227 0.000 1.171 53 R HN 0.380 nan 8.270 nan 0.000 0.445 54 F N 2.623 122.552 119.950 -0.034 0.000 2.508 54 F HA 0.415 4.942 4.527 0.000 0.000 0.325 54 F C -0.312 175.460 175.800 -0.046 0.000 1.090 54 F CA -1.061 56.923 58.000 -0.027 0.000 0.945 54 F CB 1.288 40.290 39.000 0.003 0.000 1.156 54 F HN 0.119 nan 8.300 nan 0.000 0.463 55 L N 2.601 123.916 121.223 0.154 0.000 2.265 55 L HA 0.399 4.739 4.340 0.000 0.000 0.289 55 L C 0.060 177.107 176.870 0.294 0.000 1.033 55 L CA -0.272 54.631 54.840 0.105 0.000 0.814 55 L CB 1.135 43.170 42.059 -0.039 0.000 1.203 55 L HN 0.552 nan 8.230 nan 0.000 0.423 56 T N 3.106 117.813 114.554 0.255 0.000 2.727 56 T HA 0.232 4.582 4.350 0.000 0.000 0.295 56 T C 0.246 175.144 174.700 0.330 0.000 0.915 56 T CA -0.230 62.003 62.100 0.222 0.000 1.066 56 T CB -0.384 68.572 68.868 0.147 0.000 0.891 56 T HN 0.370 nan 8.240 nan 0.000 0.516 57 H N 3.260 122.391 119.070 0.102 0.000 2.690 57 H HA 0.180 4.736 4.556 0.000 0.000 0.365 57 H C -1.169 174.198 175.328 0.066 0.000 1.142 57 H CA -1.650 54.458 56.048 0.100 0.000 1.417 57 H CB 0.659 30.465 29.762 0.073 0.000 1.446 57 H HN 0.392 nan 8.280 nan 0.000 0.599 58 P HA -0.144 nan 4.420 nan 0.000 0.218 58 P C 1.122 178.467 177.300 0.076 0.000 1.146 58 P CA 1.812 64.959 63.100 0.078 0.000 0.820 58 P CB -0.119 31.601 31.700 0.032 0.000 0.778 59 G N -3.181 105.682 108.800 0.106 0.000 3.605 59 G HA2 0.428 4.388 3.960 0.000 0.000 0.277 59 G HA3 0.428 4.388 3.960 0.000 0.000 0.277 59 G C 1.105 176.033 174.900 0.048 0.000 1.093 59 G CA 0.835 45.975 45.100 0.067 0.000 0.821 59 G HN 0.732 nan 8.290 nan 0.000 0.532 60 G N -0.211 108.622 108.800 0.057 0.000 2.383 60 G HA2 -0.314 3.646 3.960 0.000 0.000 0.229 60 G HA3 -0.314 3.646 3.960 0.000 0.000 0.229 60 G C 0.582 175.467 174.900 -0.025 0.000 1.089 60 G CA 0.370 45.480 45.100 0.017 0.000 0.640 60 G HN 0.804 nan 8.290 nan 0.000 0.510 61 Q N 0.798 120.561 119.800 -0.062 0.000 2.361 61 Q HA 0.483 4.823 4.340 0.000 0.000 0.276 61 Q C 0.054 175.873 176.000 -0.302 0.000 1.022 61 Q CA 0.234 55.922 55.803 -0.191 0.000 0.898 61 Q CB 1.158 29.752 28.738 -0.239 0.000 1.246 61 Q HN 0.691 nan 8.270 nan 0.000 0.410 62 V N 3.466 123.237 119.914 -0.240 0.000 2.483 62 V HA 0.589 4.709 4.120 0.000 0.000 0.295 62 V C -1.072 174.944 176.094 -0.129 0.000 1.035 62 V CA -0.093 62.114 62.300 -0.155 0.000 0.896 62 V CB 1.973 33.719 31.823 -0.128 0.000 0.986 62 V HN 0.872 nan 8.190 nan 0.000 0.447 63 S N 5.612 121.342 115.700 0.051 0.000 2.541 63 S HA 0.533 5.003 4.470 0.000 0.000 0.280 63 S C -0.659 174.146 174.600 0.342 0.000 1.112 63 S CA -0.718 57.593 58.200 0.185 0.000 0.925 63 S CB 1.656 64.981 63.200 0.208 0.000 1.067 63 S HN 0.919 nan 8.310 nan 0.000 0.479 64 R N 1.937 122.633 120.500 0.327 0.000 2.449 64 R HA 0.198 4.538 4.340 0.000 0.000 0.296 64 R C -0.665 175.598 176.300 -0.061 0.000 1.047 64 R CA -0.475 55.660 56.100 0.060 0.000 1.018 64 R CB 0.060 30.433 30.300 0.121 0.000 0.962 64 R HN 0.496 nan 8.270 nan 0.000 0.428 65 L N 4.897 125.997 121.223 -0.205 0.000 2.456 65 L HA 0.146 4.486 4.340 0.000 0.000 0.277 65 L C -0.705 176.094 176.870 -0.118 0.000 1.124 65 L CA 0.991 55.715 54.840 -0.193 0.000 0.880 65 L CB 1.152 43.030 42.059 -0.302 0.000 1.192 65 L HN 0.644 nan 8.230 nan 0.000 0.463 66 T N 3.938 118.467 114.554 -0.043 0.000 3.042 66 T HA 0.319 4.669 4.350 0.000 0.000 0.356 66 T C -0.354 174.414 174.700 0.114 0.000 1.233 66 T CA -0.679 61.425 62.100 0.005 0.000 1.038 66 T CB -0.016 68.835 68.868 -0.029 0.000 1.089 66 T HN 0.672 nan 8.240 nan 0.000 0.531 67 D N 1.216 121.681 120.400 0.109 0.000 2.478 67 D HA 0.278 4.918 4.640 0.000 0.000 0.269 67 D C 1.474 177.874 176.300 0.167 0.000 1.232 67 D CA -0.989 53.130 54.000 0.200 0.000 1.059 67 D CB 0.806 41.682 40.800 0.126 0.000 1.104 67 D HN -0.008 nan 8.370 nan 0.000 0.566 68 R N -0.249 120.331 120.500 0.133 0.000 2.083 68 R HA -0.105 4.235 4.340 0.000 0.000 0.237 68 R C 1.812 178.062 176.300 -0.084 0.000 1.137 68 R CA 1.838 57.881 56.100 -0.096 0.000 0.951 68 R CB -0.335 29.913 30.300 -0.086 0.000 0.851 68 R HN 0.498 nan 8.270 nan 0.000 0.434 69 K N -1.291 119.088 120.400 -0.035 0.000 2.057 69 K HA -0.073 4.247 4.320 0.000 0.000 0.207 69 K C 1.999 178.550 176.600 -0.082 0.000 1.049 69 K CA 1.859 58.100 56.287 -0.076 0.000 0.931 69 K CB -0.134 32.326 32.500 -0.068 0.000 0.714 69 K HN 0.206 nan 8.250 nan 0.000 0.440 70 T N 1.887 116.424 114.554 -0.029 0.000 2.821 70 T HA -0.114 4.236 4.350 0.000 0.000 0.267 70 T C 1.688 176.407 174.700 0.031 0.000 1.046 70 T CA 0.834 62.935 62.100 0.002 0.000 1.139 70 T CB -0.155 68.719 68.868 0.011 0.000 0.871 70 T HN 0.065 nan 8.240 nan 0.000 0.454 71 L N 1.506 122.713 121.223 -0.027 0.000 2.083 71 L HA -0.041 4.300 4.340 0.000 0.000 0.209 71 L C 2.225 179.100 176.870 0.008 0.000 1.083 71 L CA 1.744 56.544 54.840 -0.067 0.000 0.752 71 L CB -0.589 41.356 42.059 -0.191 0.000 0.899 71 L HN 0.270 nan 8.230 nan 0.000 0.433 72 E N -0.563 119.620 120.200 -0.028 0.000 2.106 72 E HA -0.199 4.151 4.350 0.000 0.000 0.192 72 E C 2.270 178.889 176.600 0.030 0.000 0.984 72 E CA 1.506 57.896 56.400 -0.016 0.000 0.806 72 E CB -0.167 29.498 29.700 -0.059 0.000 0.750 72 E HN 0.560 nan 8.360 nan 0.000 0.458 73 I N 0.448 121.036 120.570 0.030 0.000 2.315 73 I HA -0.223 3.947 4.170 0.000 0.000 0.248 73 I C 2.265 178.465 176.117 0.137 0.000 1.117 73 I CA 0.775 62.103 61.300 0.048 0.000 1.404 73 I CB -0.204 37.808 38.000 0.020 0.000 1.071 73 I HN 0.067 nan 8.210 nan 0.000 0.419 74 F N 2.111 122.073 119.950 0.019 0.000 2.095 74 F HA -0.265 4.262 4.527 0.000 0.000 0.298 74 F C 2.478 178.332 175.800 0.089 0.000 1.104 74 F CA 1.897 59.928 58.000 0.053 0.000 1.232 74 F CB -0.100 38.848 39.000 -0.088 0.000 0.987 74 F HN 0.029 nan 8.300 nan 0.000 0.475 75 E N -0.050 120.348 120.200 0.330 0.000 2.110 75 E HA -0.249 4.101 4.350 0.000 0.000 0.193 75 E C 2.275 178.954 176.600 0.132 0.000 0.988 75 E CA 1.593 58.127 56.400 0.224 0.000 0.804 75 E CB -0.254 29.525 29.700 0.132 0.000 0.745 75 E HN 0.518 nan 8.360 nan 0.000 0.458 76 M N 0.366 120.020 119.600 0.090 0.000 2.080 76 M HA -0.180 4.300 4.480 0.000 0.000 0.260 76 M C 2.422 178.744 176.300 0.037 0.000 1.068 76 M CA 1.349 56.676 55.300 0.046 0.000 1.109 76 M CB -0.223 32.392 32.600 0.024 0.000 1.342 76 M HN 0.035 nan 8.290 nan 0.000 0.405 77 V N -1.109 118.832 119.914 0.044 0.000 2.255 77 V HA -0.239 3.881 4.120 0.000 0.000 0.243 77 V C 2.023 178.109 176.094 -0.012 0.000 1.038 77 V CA 1.707 64.001 62.300 -0.009 0.000 1.008 77 V CB -0.869 30.936 31.823 -0.031 0.000 0.645 77 V HN 0.277 nan 8.190 nan 0.000 0.449 78 Y N 0.201 120.403 120.300 -0.163 0.000 2.089 78 Y HA -0.219 4.331 4.550 0.000 0.000 0.282 78 Y C 2.727 178.676 175.900 0.083 0.000 1.139 78 Y CA 2.110 60.163 58.100 -0.080 0.000 1.123 78 Y CB -0.972 37.332 38.460 -0.260 0.000 0.980 78 Y HN 0.240 nan 8.280 nan 0.000 0.493 79 C N -0.994 118.452 119.300 0.242 0.000 2.464 79 C HA 0.133 4.593 4.460 0.000 0.000 0.278 79 C C 2.630 177.673 174.990 0.088 0.000 1.375 79 C CA 0.711 59.831 59.018 0.169 0.000 1.761 79 C CB -1.353 26.469 27.740 0.138 0.000 1.944 79 C HN 0.714 nan 8.230 nan 0.000 0.509 80 G N 0.190 109.021 108.800 0.053 0.000 2.724 80 G HA2 0.136 4.096 3.960 0.000 0.000 0.217 80 G HA3 0.136 4.096 3.960 0.000 0.000 0.217 80 G C 1.283 176.159 174.900 -0.040 0.000 1.251 80 G CA 0.310 45.412 45.100 0.005 0.000 0.867 80 G HN 0.296 nan 8.290 nan 0.000 0.590 81 L N 0.912 122.099 121.223 -0.061 0.000 1.943 81 L HA -0.070 4.270 4.340 0.000 0.000 0.215 81 L C 2.989 179.737 176.870 -0.203 0.000 1.074 81 L CA 1.911 56.680 54.840 -0.119 0.000 0.759 81 L CB -0.667 41.320 42.059 -0.119 0.000 0.888 81 L HN 0.096 nan 8.230 nan 0.000 0.433 82 V N 0.151 119.916 119.914 -0.249 0.000 2.307 82 V HA -0.297 3.823 4.120 0.000 0.000 0.245 82 V C 2.457 178.257 176.094 -0.489 0.000 1.045 82 V CA 2.096 64.132 62.300 -0.441 0.000 1.024 82 V CB -1.067 30.491 31.823 -0.441 0.000 0.651 82 V HN 0.635 nan 8.190 nan 0.000 0.449 83 N N 0.407 118.949 118.700 -0.264 0.000 2.043 83 N HA -0.225 4.515 4.740 0.000 0.000 0.193 83 N C 1.795 177.232 175.510 -0.123 0.000 1.037 83 N CA 1.464 54.445 53.050 -0.116 0.000 0.851 83 N CB 0.011 38.601 38.487 0.171 0.000 1.027 83 N HN 0.316 nan 8.380 nan 0.000 0.422 84 K N 1.250 121.587 120.400 -0.104 0.000 2.217 84 K HA -0.072 4.248 4.320 0.000 0.000 0.202 84 K C 1.970 178.492 176.600 -0.130 0.000 1.051 84 K CA 0.381 56.612 56.287 -0.093 0.000 0.952 84 K CB -0.386 32.073 32.500 -0.068 0.000 0.736 84 K HN 0.352 nan 8.250 nan 0.000 0.453 85 R N 0.803 121.185 120.500 -0.196 0.000 2.073 85 R HA -0.101 4.239 4.340 0.000 0.000 0.234 85 R C 2.109 178.291 176.300 -0.196 0.000 1.134 85 R CA 1.086 57.053 56.100 -0.221 0.000 0.952 85 R CB -0.301 29.788 30.300 -0.352 0.000 0.850 85 R HN 0.053 nan 8.270 nan 0.000 0.433 86 L N 0.852 121.935 121.223 -0.233 0.000 2.056 86 L HA -0.102 4.238 4.340 0.000 0.000 0.207 86 L C 2.249 179.066 176.870 -0.088 0.000 1.078 86 L CA 1.371 56.129 54.840 -0.137 0.000 0.749 86 L CB -0.422 41.547 42.059 -0.150 0.000 0.901 86 L HN 0.030 nan 8.230 nan 0.000 0.433 87 V N -0.134 119.726 119.914 -0.090 0.000 2.287 87 V HA -0.331 3.789 4.120 0.000 0.000 0.248 87 V C 2.581 178.632 176.094 -0.071 0.000 1.053 87 V CA 2.064 64.321 62.300 -0.072 0.000 1.027 87 V CB -0.670 31.119 31.823 -0.058 0.000 0.646 87 V HN 0.624 nan 8.190 nan 0.000 0.447 88 E N 0.023 120.181 120.200 -0.071 0.000 2.077 88 E HA -0.219 4.131 4.350 0.000 0.000 0.193 88 E C 2.254 178.823 176.600 -0.052 0.000 0.989 88 E CA 1.421 57.786 56.400 -0.059 0.000 0.800 88 E CB -0.164 29.500 29.700 -0.060 0.000 0.746 88 E HN 0.577 nan 8.360 nan 0.000 0.452 89 L N 0.566 121.756 121.223 -0.053 0.000 2.042 89 L HA -0.215 4.125 4.340 0.000 0.000 0.210 89 L C 2.649 179.499 176.870 -0.034 0.000 1.076 89 L CA 0.929 55.749 54.840 -0.034 0.000 0.749 89 L CB -0.364 41.684 42.059 -0.019 0.000 0.893 89 L HN 0.273 nan 8.230 nan 0.000 0.432 90 L N -1.052 120.140 121.223 -0.052 0.000 2.056 90 L HA -0.203 4.137 4.340 0.000 0.000 0.207 90 L C 2.844 179.665 176.870 -0.082 0.000 1.078 90 L CA 0.995 55.790 54.840 -0.075 0.000 0.749 90 L CB -0.533 41.455 42.059 -0.118 0.000 0.901 90 L HN 0.315 nan 8.230 nan 0.000 0.433 91 Q N 0.355 120.109 119.800 -0.076 0.000 2.124 91 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 91 Q C 2.165 178.147 176.000 -0.031 0.000 0.977 91 Q CA 1.415 57.183 55.803 -0.059 0.000 0.850 91 Q CB -0.201 28.509 28.738 -0.046 0.000 0.901 91 Q HN 0.505 nan 8.270 nan 0.000 0.429 92 K N 0.526 120.911 120.400 -0.026 0.000 2.209 92 K HA -0.106 4.214 4.320 0.000 0.000 0.204 92 K C 1.436 178.035 176.600 -0.002 0.000 1.048 92 K CA 0.713 56.993 56.287 -0.012 0.000 0.940 92 K CB 0.184 32.677 32.500 -0.013 0.000 0.729 92 K HN 0.105 nan 8.250 nan 0.000 0.451 93 E N -0.408 119.790 120.200 -0.004 0.000 2.476 93 E HA 0.028 4.378 4.350 0.000 0.000 0.191 93 E C 0.823 177.443 176.600 0.034 0.000 1.064 93 E CA 0.372 56.781 56.400 0.014 0.000 0.866 93 E CB 0.736 30.444 29.700 0.014 0.000 0.952 93 E HN 0.483 nan 8.360 nan 0.000 0.492 94 G N 1.104 109.919 108.800 0.025 0.000 2.143 94 G HA2 -0.286 3.674 3.960 0.000 0.000 0.249 94 G HA3 -0.286 3.674 3.960 0.000 0.000 0.249 94 G C 0.365 175.319 174.900 0.090 0.000 0.981 94 G CA 0.236 45.374 45.100 0.063 0.000 0.665 94 G HN 0.467 nan 8.290 nan 0.000 0.528 95 A N -0.116 122.670 122.820 -0.056 0.000 2.276 95 A HA 0.690 5.010 4.320 0.000 0.000 0.316 95 A C 0.347 177.603 177.584 -0.546 0.000 1.229 95 A CA -0.393 51.399 52.037 -0.408 0.000 0.851 95 A CB 0.650 19.406 19.000 -0.407 0.000 1.165 95 A HN 0.326 nan 8.150 nan 0.000 0.513 96 N N 2.384 120.616 118.700 -0.779 0.000 2.971 96 N HA 0.283 5.023 4.740 0.000 0.000 0.294 96 N C 0.188 175.519 175.510 -0.299 0.000 1.210 96 N CA 0.270 53.111 53.050 -0.347 0.000 1.157 96 N CB 0.030 38.438 38.487 -0.132 0.000 1.450 96 N HN 0.718 nan 8.380 nan 0.000 0.527 97 A N 2.659 125.319 122.820 -0.266 0.000 2.425 97 A HA 0.391 4.711 4.320 0.000 0.000 0.249 97 A C 0.210 177.757 177.584 -0.062 0.000 1.084 97 A CA -0.372 51.556 52.037 -0.181 0.000 0.781 97 A CB 0.293 19.194 19.000 -0.165 0.000 1.019 97 A HN 0.674 nan 8.150 nan 0.000 0.490 98 I N 2.010 122.554 120.570 -0.045 0.000 2.468 98 I HA 0.569 4.739 4.170 0.000 0.000 0.285 98 I C 0.398 176.490 176.117 -0.041 0.000 1.039 98 I CA -0.415 60.849 61.300 -0.060 0.000 1.074 98 I CB 1.394 39.322 38.000 -0.121 0.000 1.228 98 I HN 0.689 nan 8.210 nan 0.000 0.436 99 G N 7.998 116.780 108.800 -0.031 0.000 2.338 99 G HA2 0.646 4.606 3.960 0.000 0.000 0.298 99 G HA3 0.646 4.606 3.960 0.000 0.000 0.298 99 G C -1.124 173.773 174.900 -0.004 0.000 1.140 99 G CA -0.405 44.700 45.100 0.009 0.000 0.860 99 G HN 0.546 nan 8.290 nan 0.000 0.470 100 L N 1.256 122.483 121.223 0.008 0.000 2.434 100 L HA 0.567 4.907 4.340 0.000 0.000 0.260 100 L C 0.299 177.163 176.870 -0.010 0.000 0.983 100 L CA -0.995 53.826 54.840 -0.031 0.000 0.820 100 L CB 2.585 44.586 42.059 -0.096 0.000 1.361 100 L HN 0.694 nan 8.230 nan 0.000 0.410 101 S N -0.320 115.369 115.700 -0.018 0.000 2.718 101 S HA 0.490 4.960 4.470 0.000 0.000 0.300 101 S C 0.976 175.537 174.600 -0.065 0.000 1.117 101 S CA -0.015 58.205 58.200 0.034 0.000 1.002 101 S CB 1.630 64.870 63.200 0.067 0.000 1.092 101 S HN 0.793 nan 8.310 nan 0.000 0.542 102 G N 0.122 108.960 108.800 0.063 0.000 2.498 102 G HA2 -0.035 3.925 3.960 0.000 0.000 0.219 102 G HA3 -0.035 3.925 3.960 0.000 0.000 0.219 102 G C 1.086 175.948 174.900 -0.063 0.000 1.119 102 G CA 0.619 45.709 45.100 -0.017 0.000 0.766 102 G HN 0.660 nan 8.290 nan 0.000 0.552 103 L N 0.235 121.440 121.223 -0.030 0.000 2.156 103 L HA 0.086 4.426 4.340 0.000 0.000 0.208 103 L C 0.366 177.197 176.870 -0.064 0.000 1.095 103 L CA 0.232 55.048 54.840 -0.040 0.000 0.770 103 L CB -0.368 41.676 42.059 -0.024 0.000 0.914 103 L HN 0.042 nan 8.230 nan 0.000 0.439 104 D N 1.635 121.985 120.400 -0.082 0.000 2.382 104 D HA 0.139 4.779 4.640 0.000 0.000 0.259 104 D C 1.178 177.414 176.300 -0.106 0.000 1.224 104 D CA 1.082 55.030 54.000 -0.087 0.000 0.894 104 D CB 1.045 41.793 40.800 -0.086 0.000 1.127 104 D HN 0.328 nan 8.370 nan 0.000 0.487 105 G N 3.750 112.504 108.800 -0.077 0.000 2.187 105 G HA2 -0.432 3.528 3.960 0.000 0.000 0.261 105 G HA3 -0.432 3.528 3.960 0.000 0.000 0.261 105 G C 0.621 175.478 174.900 -0.073 0.000 1.000 105 G CA 0.445 45.503 45.100 -0.070 0.000 0.718 105 G HN 0.718 nan 8.290 nan 0.000 0.519 106 R N -2.628 117.827 120.500 -0.075 0.000 3.525 106 R HA -0.248 4.092 4.340 0.000 0.000 0.276 106 R C 1.725 177.966 176.300 -0.098 0.000 1.116 106 R CA 0.814 56.875 56.100 -0.065 0.000 0.745 106 R CB -1.864 28.416 30.300 -0.032 0.000 1.185 106 R HN 0.748 nan 8.270 nan 0.000 0.454 107 L N 0.083 121.186 121.223 -0.200 0.000 2.013 107 L HA -0.051 4.289 4.340 0.000 0.000 0.212 107 L C 0.404 177.057 176.870 -0.361 0.000 1.073 107 L CA 2.042 56.647 54.840 -0.391 0.000 0.753 107 L CB 0.033 41.674 42.059 -0.696 0.000 0.890 107 L HN 0.183 nan 8.230 nan 0.000 0.432 108 F N -0.938 119.002 119.950 -0.017 0.000 2.507 108 F HA 0.559 5.086 4.527 0.000 0.000 0.328 108 F C -0.260 175.496 175.800 -0.074 0.000 1.136 108 F CA -1.399 56.584 58.000 -0.029 0.000 0.930 108 F CB 1.238 40.227 39.000 -0.019 0.000 1.166 108 F HN -0.461 nan 8.300 nan 0.000 0.436 109 V N 2.303 122.266 119.914 0.082 0.000 2.604 109 V HA 0.987 5.107 4.120 0.000 0.000 0.305 109 V C 0.080 176.027 176.094 -0.244 0.000 1.043 109 V CA -0.555 61.664 62.300 -0.133 0.000 0.888 109 V CB 1.592 33.311 31.823 -0.173 0.000 0.995 109 V HN 0.951 nan 8.190 nan 0.000 0.429 110 G N 3.110 111.657 108.800 -0.422 0.000 2.682 110 G HA2 0.610 4.570 3.960 0.000 0.000 0.303 110 G HA3 0.610 4.570 3.960 0.000 0.000 0.303 110 G C -1.603 173.087 174.900 -0.351 0.000 1.341 110 G CA -0.939 43.965 45.100 -0.326 0.000 0.784 110 G HN 0.597 nan 8.290 nan 0.000 0.497 111 R N 0.369 120.869 120.500 0.001 0.000 2.294 111 R HA 0.474 4.814 4.340 0.000 0.000 0.319 111 R C 0.281 176.614 176.300 0.054 0.000 0.984 111 R CA -0.686 55.497 56.100 0.139 0.000 0.861 111 R CB 1.017 31.453 30.300 0.228 0.000 1.104 111 R HN 0.529 nan 8.270 nan 0.000 0.451 112 R N 3.362 123.892 120.500 0.049 0.000 2.438 112 R HA 0.070 4.410 4.340 0.000 0.000 0.287 112 R C -0.450 175.856 176.300 0.010 0.000 1.077 112 R CA -0.419 55.690 56.100 0.016 0.000 1.034 112 R CB 0.671 30.977 30.300 0.010 0.000 0.993 112 R HN 0.390 nan 8.270 nan 0.000 0.459 113 K N 2.884 123.281 120.400 -0.006 0.000 2.430 113 K HA -0.068 4.252 4.320 0.000 0.000 0.280 113 K C 0.938 177.521 176.600 -0.029 0.000 1.063 113 K CA 0.391 56.674 56.287 -0.006 0.000 1.071 113 K CB 1.028 33.526 32.500 -0.003 0.000 0.899 113 K HN 0.720 nan 8.250 nan 0.000 0.473 114 T N 1.015 115.559 114.554 -0.017 0.000 2.788 114 T HA -0.045 4.305 4.350 0.000 0.000 0.268 114 T C 0.328 175.001 174.700 -0.044 0.000 1.044 114 T CA 1.328 63.410 62.100 -0.030 0.000 1.139 114 T CB 0.151 69.010 68.868 -0.015 0.000 0.867 114 T HN 0.685 nan 8.240 nan 0.000 0.454 115 A N -0.166 122.637 122.820 -0.029 0.000 2.566 115 A HA 0.629 4.949 4.320 0.000 0.000 0.297 115 A C -1.321 176.260 177.584 -0.006 0.000 1.059 115 A CA -0.590 51.432 52.037 -0.025 0.000 0.691 115 A CB 1.677 20.662 19.000 -0.024 0.000 1.282 115 A HN 0.344 nan 8.150 nan 0.000 0.401 116 V N 1.281 121.207 119.914 0.021 0.000 2.417 116 V HA 0.856 4.976 4.120 0.000 0.000 0.291 116 V C 0.065 176.195 176.094 0.060 0.000 1.024 116 V CA 0.319 62.620 62.300 0.002 0.000 0.861 116 V CB 1.150 32.971 31.823 -0.003 0.000 0.985 116 V HN 1.588 nan 8.190 nan 0.000 0.436 117 K N 5.760 126.141 120.400 -0.032 0.000 2.159 117 K HA 0.782 5.102 4.320 0.000 0.000 0.266 117 K C -1.049 175.557 176.600 0.008 0.000 0.975 117 K CA -0.098 56.193 56.287 0.006 0.000 0.865 117 K CB 1.457 33.928 32.500 -0.048 0.000 1.087 117 K HN 1.330 nan 8.250 nan 0.000 0.446 118 Y N -1.904 118.344 120.300 -0.087 0.000 2.615 118 Y HA 0.755 5.305 4.550 0.000 0.000 0.341 118 Y C 0.068 175.971 175.900 0.006 0.000 1.089 118 Y CA -1.765 56.313 58.100 -0.037 0.000 1.049 118 Y CB 0.382 38.836 38.460 -0.011 0.000 1.296 118 Y HN 0.589 nan 8.280 nan 0.000 0.470 124 V N 1.889 121.728 119.914 -0.125 0.000 2.406 124 V HA 0.751 4.871 4.120 0.000 0.000 0.272 124 V C 0.631 176.573 176.094 -0.253 0.000 1.043 124 V CA -0.089 62.101 62.300 -0.184 0.000 0.915 124 V CB 0.494 32.250 31.823 -0.112 0.000 0.988 124 V HN 1.252 nan 8.190 nan 0.000 0.466 125 K N 2.969 123.074 120.400 -0.491 0.000 2.258 125 K HA 0.977 5.297 4.320 0.000 0.000 0.236 125 K C -0.535 175.856 176.600 -0.348 0.000 1.008 125 K CA -0.061 55.943 56.287 -0.472 0.000 0.869 125 K CB 1.759 33.872 32.500 -0.645 0.000 1.171 125 K HN 1.316 nan 8.250 nan 0.000 0.447 126 V N 1.964 121.841 119.914 -0.060 0.000 2.376 126 V HA 0.558 4.678 4.120 0.000 0.000 0.287 126 V C -0.424 175.808 176.094 0.230 0.000 1.015 126 V CA -0.888 61.467 62.300 0.092 0.000 0.834 126 V CB 0.648 32.480 31.823 0.015 0.000 1.001 126 V HN 0.999 nan 8.190 nan 0.000 0.428 127 H N 4.340 123.566 119.070 0.259 0.000 2.505 127 H HA 0.864 5.420 4.556 0.000 0.000 0.351 127 H C -0.059 175.281 175.328 0.020 0.000 1.151 127 H CA 0.018 56.145 56.048 0.133 0.000 1.339 127 H CB 1.004 30.760 29.762 -0.010 0.000 1.483 127 H HN 0.740 nan 8.280 nan 0.000 0.558 128 R N 1.010 121.144 120.500 -0.609 0.000 2.808 128 R HA 0.437 4.777 4.340 0.000 0.000 0.272 128 R C -0.200 175.810 176.300 -0.484 0.000 0.995 128 R CA -0.430 55.442 56.100 -0.380 0.000 0.917 128 R CB 1.952 32.109 30.300 -0.238 0.000 1.217 128 R HN 0.956 nan 8.270 nan 0.000 0.471 129 G N 1.174 109.792 108.800 -0.303 0.000 2.132 129 G HA2 -0.235 3.725 3.960 0.000 0.000 0.228 129 G HA3 -0.235 3.725 3.960 0.000 0.000 0.228 129 G C -0.631 174.080 174.900 -0.316 0.000 1.000 129 G CA 0.277 45.189 45.100 -0.313 0.000 0.693 129 G HN 0.602 nan 8.290 nan 0.000 0.515 130 D N -0.446 119.818 120.400 -0.226 0.000 2.277 130 D HA 0.496 5.136 4.640 0.000 0.000 0.249 130 D C 0.171 176.307 176.300 -0.275 0.000 1.134 130 D CA -0.504 53.425 54.000 -0.119 0.000 0.863 130 D CB 0.239 41.057 40.800 0.030 0.000 1.143 130 D HN 0.167 nan 8.370 nan 0.000 0.458 131 Y N 2.681 122.959 120.300 -0.037 0.000 2.826 131 Y HA 0.279 4.830 4.550 0.000 0.000 0.371 131 Y C 0.120 175.952 175.900 -0.114 0.000 1.252 131 Y CA -0.195 57.859 58.100 -0.076 0.000 1.813 131 Y CB 0.198 38.600 38.460 -0.096 0.000 1.913 131 Y HN 0.174 nan 8.280 nan 0.000 0.447 132 T N -0.667 113.883 114.554 -0.007 0.000 2.906 132 T HA 0.866 5.216 4.350 0.000 0.000 0.295 132 T C 0.169 174.858 174.700 -0.018 0.000 1.075 132 T CA -0.621 61.461 62.100 -0.030 0.000 1.005 132 T CB 2.218 71.081 68.868 -0.009 0.000 1.136 132 T HN 0.514 nan 8.240 nan 0.000 0.498 133 G N 0.625 109.413 108.800 -0.020 0.000 2.490 133 G HA2 0.629 4.589 3.960 0.000 0.000 0.308 133 G HA3 0.629 4.589 3.960 0.000 0.000 0.308 133 G C -0.773 174.123 174.900 -0.007 0.000 1.286 133 G CA -0.177 44.919 45.100 -0.006 0.000 0.825 133 G HN 0.921 nan 8.290 nan 0.000 0.479 134 T N -2.771 111.784 114.554 0.002 0.000 2.938 134 T HA 0.751 5.101 4.350 0.000 0.000 0.285 134 T C -0.833 173.856 174.700 -0.018 0.000 1.028 134 T CA -0.778 61.323 62.100 0.001 0.000 1.005 134 T CB 1.815 70.699 68.868 0.028 0.000 1.157 134 T HN 0.861 nan 8.240 nan 0.000 0.550 135 V N 1.323 121.224 119.914 -0.022 0.000 2.448 135 V HA 0.435 4.555 4.120 0.000 0.000 0.295 135 V C 0.290 176.392 176.094 0.013 0.000 1.025 135 V CA -0.488 61.795 62.300 -0.028 0.000 0.859 135 V CB 1.364 33.134 31.823 -0.088 0.000 0.988 135 V HN 1.103 nan 8.190 nan 0.000 0.431 136 E N 2.296 122.524 120.200 0.046 0.000 2.508 136 E HA 0.248 4.598 4.350 0.000 0.000 0.217 136 E C -0.215 176.448 176.600 0.105 0.000 0.896 136 E CA 0.084 56.540 56.400 0.093 0.000 1.118 136 E CB 1.135 30.936 29.700 0.168 0.000 1.133 136 E HN 0.761 nan 8.360 nan 0.000 0.526 137 E N 0.424 120.687 120.200 0.105 0.000 2.340 137 E HA 0.457 4.807 4.350 0.000 0.000 0.273 137 E C -1.401 175.292 176.600 0.154 0.000 0.891 137 E CA -0.659 55.811 56.400 0.118 0.000 0.757 137 E CB 3.271 33.048 29.700 0.129 0.000 1.231 137 E HN -0.195 nan 8.360 nan 0.000 0.439 138 V N 2.068 122.077 119.914 0.159 0.000 2.735 138 V HA 0.263 4.383 4.120 0.000 0.000 0.310 138 V C -0.357 175.802 176.094 0.108 0.000 1.061 138 V CA -1.022 61.409 62.300 0.218 0.000 0.913 138 V CB 1.977 33.969 31.823 0.282 0.000 1.005 138 V HN 0.613 nan 8.190 nan 0.000 0.428 139 N N 3.244 121.974 118.700 0.050 0.000 2.739 139 N HA 0.080 4.820 4.740 0.000 0.000 0.266 139 N C 0.965 176.495 175.510 0.034 0.000 1.168 139 N CA 0.196 53.255 53.050 0.016 0.000 1.055 139 N CB 0.218 38.685 38.487 -0.032 0.000 1.393 139 N HN 0.731 nan 8.380 nan 0.000 0.514 140 K N 1.960 122.388 120.400 0.046 0.000 2.147 140 K HA -0.080 4.240 4.320 0.000 0.000 0.205 140 K C 1.556 178.186 176.600 0.051 0.000 1.049 140 K CA 1.175 57.493 56.287 0.051 0.000 0.936 140 K CB 0.081 32.552 32.500 -0.048 0.000 0.722 140 K HN 0.468 nan 8.250 nan 0.000 0.446 141 A N 1.148 123.985 122.820 0.027 0.000 1.933 141 A HA -0.162 4.158 4.320 0.000 0.000 0.218 141 A C 1.995 179.604 177.584 0.041 0.000 1.175 141 A CA 1.346 53.401 52.037 0.030 0.000 0.628 141 A CB -0.551 18.459 19.000 0.017 0.000 0.814 141 A HN 0.386 nan 8.150 nan 0.000 0.444 142 L N -0.241 120.999 121.223 0.028 0.000 2.027 142 L HA -0.073 4.267 4.340 0.000 0.000 0.206 142 L C 2.263 179.159 176.870 0.043 0.000 1.074 142 L CA 1.658 56.508 54.840 0.016 0.000 0.745 142 L CB -0.544 41.501 42.059 -0.023 0.000 0.898 142 L HN 0.394 nan 8.230 nan 0.000 0.433 143 L N -0.584 120.682 121.223 0.072 0.000 2.046 143 L HA -0.212 4.128 4.340 0.000 0.000 0.208 143 L C 2.291 179.257 176.870 0.160 0.000 1.077 143 L CA 1.387 56.299 54.840 0.120 0.000 0.747 143 L CB -0.877 41.300 42.059 0.198 0.000 0.896 143 L HN 0.301 nan 8.230 nan 0.000 0.432 144 D N 0.002 120.508 120.400 0.178 0.000 2.117 144 D HA -0.184 4.456 4.640 0.000 0.000 0.197 144 D C 2.081 178.457 176.300 0.127 0.000 0.987 144 D CA 1.020 55.123 54.000 0.170 0.000 0.829 144 D CB -0.156 40.721 40.800 0.129 0.000 0.961 144 D HN 0.133 nan 8.370 nan 0.000 0.460 145 L N 0.623 121.907 121.223 0.101 0.000 2.012 145 L HA -0.143 4.197 4.340 0.000 0.000 0.210 145 L C 2.201 179.152 176.870 0.136 0.000 1.073 145 L CA 1.448 56.344 54.840 0.094 0.000 0.748 145 L CB -0.454 41.644 42.059 0.065 0.000 0.891 145 L HN 0.011 nan 8.230 nan 0.000 0.431 146 L N -1.571 119.739 121.223 0.145 0.000 2.056 146 L HA -0.198 4.142 4.340 0.000 0.000 0.207 146 L C 2.485 179.525 176.870 0.283 0.000 1.078 146 L CA 1.047 56.030 54.840 0.238 0.000 0.749 146 L CB -0.544 41.599 42.059 0.139 0.000 0.901 146 L HN 0.285 nan 8.230 nan 0.000 0.433 147 L N -0.143 121.197 121.223 0.195 0.000 2.017 147 L HA -0.246 4.094 4.340 0.000 0.000 0.208 147 L C 2.808 179.761 176.870 0.139 0.000 1.073 147 L CA 1.616 56.562 54.840 0.175 0.000 0.745 147 L CB -0.605 41.537 42.059 0.139 0.000 0.894 147 L HN 0.423 nan 8.230 nan 0.000 0.432 148 Q N 0.423 120.296 119.800 0.120 0.000 2.291 148 Q HA -0.143 4.197 4.340 0.000 0.000 0.205 148 Q C 1.830 177.869 176.000 0.066 0.000 0.970 148 Q CA 1.403 57.254 55.803 0.080 0.000 0.876 148 Q CB -0.103 28.679 28.738 0.074 0.000 0.935 148 Q HN 0.434 nan 8.270 nan 0.000 0.455 149 A N 0.344 123.230 122.820 0.110 0.000 2.251 149 A HA 0.410 4.730 4.320 0.000 0.000 0.209 149 A C 1.387 178.888 177.584 -0.139 0.000 1.187 149 A CA 0.512 52.595 52.037 0.076 0.000 0.823 149 A CB -0.235 18.925 19.000 0.266 0.000 0.846 149 A HN 0.731 nan 8.150 nan 0.000 0.486 150 G N -2.000 106.754 108.800 -0.077 0.000 2.140 150 G HA2 -0.234 3.726 3.960 0.000 0.000 0.211 150 G HA3 -0.234 3.726 3.960 0.000 0.000 0.211 150 G C -0.304 174.519 174.900 -0.128 0.000 1.013 150 G CA 0.137 45.178 45.100 -0.098 0.000 0.705 150 G HN 0.396 nan 8.290 nan 0.000 0.508 151 Y N -1.366 119.072 120.300 0.229 0.000 2.446 151 Y HA 0.695 5.245 4.550 0.000 0.000 0.338 151 Y C 0.282 176.221 175.900 0.066 0.000 1.055 151 Y CA -1.534 56.626 58.100 0.099 0.000 1.101 151 Y CB 1.767 40.245 38.460 0.030 0.000 1.221 151 Y HN 0.176 nan 8.280 nan 0.000 0.460 152 L N 5.903 127.098 121.223 -0.046 0.000 2.264 152 L HA 0.602 4.942 4.340 0.000 0.000 0.287 152 L C -2.922 173.910 176.870 -0.064 0.000 1.039 152 L CA -2.827 51.911 54.840 -0.169 0.000 0.829 152 L CB 0.695 42.347 42.059 -0.678 0.000 1.211 152 L HN 0.295 nan 8.230 nan 0.000 0.427 153 P HA 0.165 nan 4.420 nan 0.000 0.276 153 P C -1.133 176.177 177.300 0.017 0.000 1.235 153 P CA -0.046 63.062 63.100 0.012 0.000 0.772 153 P CB 1.015 32.731 31.700 0.027 0.000 0.871 154 V N 5.750 125.684 119.914 0.034 0.000 2.304 154 V HA 0.290 4.410 4.120 0.000 0.000 0.278 154 V C 0.099 176.269 176.094 0.127 0.000 1.018 154 V CA -0.349 62.008 62.300 0.094 0.000 0.814 154 V CB 0.529 32.404 31.823 0.086 0.000 1.021 154 V HN 0.366 nan 8.190 nan 0.000 0.440 155 L N 3.646 124.944 121.223 0.125 0.000 2.334 155 L HA 0.908 5.248 4.340 0.000 0.000 0.272 155 L C 0.124 177.000 176.870 0.010 0.000 1.020 155 L CA -0.261 54.657 54.840 0.130 0.000 0.812 155 L CB 2.048 44.270 42.059 0.272 0.000 1.264 155 L HN 0.597 nan 8.230 nan 0.000 0.439 156 T N 1.040 115.651 114.554 0.095 0.000 2.840 156 T HA 0.505 4.855 4.350 0.000 0.000 0.317 156 T C -2.866 171.969 174.700 0.225 0.000 1.401 156 T CA -1.231 60.866 62.100 -0.006 0.000 1.028 156 T CB 2.320 71.045 68.868 -0.238 0.000 1.317 156 T HN 0.363 nan 8.240 nan 0.000 0.495 157 P HA 0.388 nan 4.420 nan 0.000 0.277 157 P C -2.644 174.811 177.300 0.259 0.000 1.276 157 P CA -1.286 61.944 63.100 0.216 0.000 0.788 157 P CB -0.522 31.269 31.700 0.153 0.000 1.114 158 P HA 0.146 nan 4.420 nan 0.000 0.274 158 P C -0.663 176.679 177.300 0.071 0.000 1.260 158 P CA 0.051 63.148 63.100 -0.005 0.000 0.793 158 P CB 0.388 32.007 31.700 -0.135 0.000 1.048 159 A N 0.287 123.120 122.820 0.021 0.000 2.282 159 A HA 0.616 4.936 4.320 0.000 0.000 0.324 159 A C -0.915 176.665 177.584 -0.005 0.000 1.119 159 A CA -0.658 51.420 52.037 0.069 0.000 0.880 159 A CB 0.411 19.438 19.000 0.044 0.000 1.294 159 A HN 0.502 nan 8.150 nan 0.000 0.493 160 L N 1.034 122.244 121.223 -0.021 0.000 2.296 160 L HA 0.531 4.871 4.340 0.000 0.000 0.286 160 L C 0.763 177.555 176.870 -0.130 0.000 1.023 160 L CA 0.213 55.017 54.840 -0.060 0.000 0.812 160 L CB 1.338 43.364 42.059 -0.054 0.000 1.223 160 L HN 0.866 nan 8.230 nan 0.000 0.421 161 S N 3.231 118.868 115.700 -0.105 0.000 2.634 161 S HA 0.167 4.637 4.470 0.000 0.000 0.261 161 S C 0.916 175.410 174.600 -0.178 0.000 1.271 161 S CA -0.083 58.026 58.200 -0.153 0.000 0.985 161 S CB 0.220 63.405 63.200 -0.025 0.000 0.968 161 S HN 0.533 nan 8.310 nan 0.000 0.568 162 Y N 0.136 120.452 120.300 0.026 0.000 2.574 162 Y HA 0.111 4.661 4.550 0.000 0.000 0.294 162 Y C 1.776 177.687 175.900 0.018 0.000 1.142 162 Y CA 0.759 58.871 58.100 0.021 0.000 1.314 162 Y CB -0.361 38.109 38.460 0.017 0.000 0.991 162 Y HN 0.640 nan 8.280 nan 0.000 0.555 163 E N -0.414 119.862 120.200 0.126 0.000 2.451 163 E HA 0.093 4.443 4.350 0.000 0.000 0.194 163 E C -0.237 176.395 176.600 0.053 0.000 1.027 163 E CA -0.039 56.413 56.400 0.087 0.000 0.914 163 E CB -0.546 29.201 29.700 0.077 0.000 1.054 163 E HN 0.343 nan 8.360 nan 0.000 0.461 164 N N 0.931 119.651 118.700 0.033 0.000 2.747 164 N HA -0.195 4.545 4.740 0.000 0.000 0.249 164 N C -0.974 174.539 175.510 0.004 0.000 1.107 164 N CA 0.480 53.536 53.050 0.009 0.000 0.707 164 N CB -0.678 37.818 38.487 0.014 0.000 1.054 164 N HN 0.262 nan 8.380 nan 0.000 0.555 165 E N 0.260 120.470 120.200 0.015 0.000 2.179 165 E HA 0.590 4.940 4.350 0.000 0.000 0.275 165 E C -0.053 176.542 176.600 -0.009 0.000 0.945 165 E CA -0.675 55.738 56.400 0.022 0.000 0.792 165 E CB 1.362 31.132 29.700 0.117 0.000 1.125 165 E HN 0.313 nan 8.360 nan 0.000 0.397 166 A N 3.788 126.571 122.820 -0.062 0.000 2.488 166 A HA 0.390 4.710 4.320 0.000 0.000 0.249 166 A C 0.103 177.642 177.584 -0.075 0.000 1.083 166 A CA 0.004 51.991 52.037 -0.084 0.000 0.768 166 A CB -0.372 18.555 19.000 -0.121 0.000 1.017 166 A HN 0.612 nan 8.150 nan 0.000 0.496 167 I N -0.118 120.401 120.570 -0.085 0.000 2.686 167 I HA 0.467 4.637 4.170 0.000 0.000 0.295 167 I C -0.448 175.535 176.117 -0.223 0.000 1.114 167 I CA -1.162 60.086 61.300 -0.087 0.000 1.038 167 I CB 2.039 40.024 38.000 -0.025 0.000 1.238 167 I HN 0.523 nan 8.210 nan 0.000 0.420 168 N N 2.998 121.501 118.700 -0.328 0.000 2.518 168 N HA 0.404 5.144 4.740 0.000 0.000 0.266 168 N C -0.775 174.594 175.510 -0.236 0.000 1.196 168 N CA 0.590 53.319 53.050 -0.534 0.000 0.947 168 N CB 1.120 39.268 38.487 -0.566 0.000 1.098 168 N HN 0.906 nan 8.380 nan 0.000 0.450 169 T N 0.950 115.404 114.554 -0.167 0.000 2.821 169 T HA 0.158 4.508 4.350 0.000 0.000 0.306 169 T C -1.741 172.957 174.700 -0.002 0.000 1.313 169 T CA -0.771 61.291 62.100 -0.063 0.000 1.012 169 T CB 0.747 69.576 68.868 -0.065 0.000 1.298 169 T HN 0.484 nan 8.240 nan 0.000 0.502 170 D N 1.173 121.578 120.400 0.008 0.000 2.363 170 D HA 0.289 4.929 4.640 0.000 0.000 0.263 170 D C 1.480 177.796 176.300 0.026 0.000 1.258 170 D CA 0.668 54.691 54.000 0.037 0.000 0.907 170 D CB 0.835 41.651 40.800 0.027 0.000 1.107 170 D HN 0.704 nan 8.370 nan 0.000 0.495 171 G N 3.602 112.449 108.800 0.079 0.000 2.448 171 G HA2 -0.259 3.701 3.960 0.000 0.000 0.219 171 G HA3 -0.259 3.701 3.960 0.000 0.000 0.219 171 G C 1.214 176.161 174.900 0.079 0.000 1.127 171 G CA 0.252 45.390 45.100 0.062 0.000 0.766 171 G HN 0.459 nan 8.290 nan 0.000 0.552 172 D N -0.272 120.207 120.400 0.132 0.000 2.144 172 D HA -0.067 4.573 4.640 0.000 0.000 0.200 172 D C 2.454 178.863 176.300 0.181 0.000 0.978 172 D CA 0.978 55.122 54.000 0.240 0.000 0.833 172 D CB -0.114 40.750 40.800 0.108 0.000 0.961 172 D HN 0.317 nan 8.370 nan 0.000 0.470 173 Q N 0.309 120.151 119.800 0.071 0.000 2.172 173 Q HA 0.034 4.374 4.340 0.000 0.000 0.200 173 Q C 1.987 177.973 176.000 -0.024 0.000 0.964 173 Q CA 0.789 56.613 55.803 0.035 0.000 0.855 173 Q CB -0.259 28.486 28.738 0.010 0.000 0.918 173 Q HN 0.314 nan 8.270 nan 0.000 0.444 174 I N 0.103 120.609 120.570 -0.106 0.000 2.179 174 I HA -0.280 3.890 4.170 0.000 0.000 0.242 174 I C 2.157 178.177 176.117 -0.161 0.000 1.088 174 I CA 1.095 62.227 61.300 -0.280 0.000 1.357 174 I CB -0.539 37.138 38.000 -0.539 0.000 1.051 174 I HN 0.288 nan 8.210 nan 0.000 0.409 175 A N 0.709 123.485 122.820 -0.074 0.000 1.908 175 A HA -0.197 4.123 4.320 0.000 0.000 0.218 175 A C 2.522 180.093 177.584 -0.021 0.000 1.181 175 A CA 1.975 53.979 52.037 -0.055 0.000 0.627 175 A CB -0.837 18.107 19.000 -0.094 0.000 0.818 175 A HN 0.457 nan 8.150 nan 0.000 0.445 176 A N -0.596 122.256 122.820 0.052 0.000 1.902 176 A HA -0.007 4.313 4.320 0.000 0.000 0.217 176 A C 2.130 179.745 177.584 0.052 0.000 1.181 176 A CA 1.714 53.797 52.037 0.076 0.000 0.623 176 A CB -0.604 18.474 19.000 0.130 0.000 0.818 176 A HN 0.708 nan 8.150 nan 0.000 0.443 177 L N -0.195 121.049 121.223 0.035 0.000 2.017 177 L HA -0.095 4.245 4.340 0.000 0.000 0.208 177 L C 2.274 179.194 176.870 0.082 0.000 1.073 177 L CA 1.651 56.517 54.840 0.044 0.000 0.745 177 L CB -0.596 41.475 42.059 0.020 0.000 0.894 177 L HN 0.398 nan 8.230 nan 0.000 0.432 178 L N -0.559 120.721 121.223 0.096 0.000 2.012 178 L HA -0.228 4.112 4.340 0.000 0.000 0.210 178 L C 2.687 179.693 176.870 0.227 0.000 1.073 178 L CA 1.393 56.355 54.840 0.202 0.000 0.748 178 L CB -0.935 41.226 42.059 0.169 0.000 0.891 178 L HN 0.403 nan 8.230 nan 0.000 0.431 179 A N 0.015 122.901 122.820 0.110 0.000 1.908 179 A HA -0.250 4.070 4.320 0.000 0.000 0.218 179 A C 2.438 180.088 177.584 0.109 0.000 1.181 179 A CA 2.456 54.546 52.037 0.088 0.000 0.627 179 A CB -1.044 17.962 19.000 0.010 0.000 0.818 179 A HN 0.559 nan 8.150 nan 0.000 0.445 180 T N -1.675 112.930 114.554 0.086 0.000 2.821 180 T HA -0.018 4.332 4.350 0.000 0.000 0.267 180 T C 1.820 176.554 174.700 0.058 0.000 1.046 180 T CA 1.321 63.460 62.100 0.065 0.000 1.139 180 T CB -0.560 68.338 68.868 0.049 0.000 0.871 180 T HN 0.296 nan 8.240 nan 0.000 0.454 181 L N -1.123 120.137 121.223 0.062 0.000 2.131 181 L HA 0.027 4.367 4.340 0.000 0.000 0.210 181 L C 2.173 178.971 176.870 -0.119 0.000 1.092 181 L CA 1.375 56.198 54.840 -0.029 0.000 0.759 181 L CB -0.486 41.544 42.059 -0.049 0.000 0.903 181 L HN 0.266 nan 8.230 nan 0.000 0.435 182 Y N -0.232 120.085 120.300 0.028 0.000 2.457 182 Y HA 0.208 4.758 4.550 0.000 0.000 0.263 182 Y C 1.681 177.591 175.900 0.017 0.000 1.164 182 Y CA 0.250 58.365 58.100 0.025 0.000 1.274 182 Y CB 0.155 38.632 38.460 0.028 0.000 1.097 182 Y HN 0.217 nan 8.280 nan 0.000 0.523 183 G N 1.298 110.173 108.800 0.125 0.000 2.366 183 G HA2 -0.224 3.736 3.960 0.000 0.000 0.299 183 G HA3 -0.224 3.736 3.960 0.000 0.000 0.299 183 G C 0.352 175.303 174.900 0.086 0.000 1.020 183 G CA 0.035 45.182 45.100 0.080 0.000 1.026 183 G HN 0.631 nan 8.290 nan 0.000 0.512 184 A N -0.148 122.729 122.820 0.096 0.000 2.565 184 A HA 0.461 4.781 4.320 0.000 0.000 0.237 184 A C 1.454 179.053 177.584 0.025 0.000 1.053 184 A CA 1.138 53.209 52.037 0.055 0.000 0.755 184 A CB 0.232 19.248 19.000 0.026 0.000 0.980 184 A HN 1.271 nan 8.150 nan 0.000 0.506 185 E N 1.820 122.028 120.200 0.014 0.000 2.204 185 E HA 0.214 4.565 4.350 0.000 0.000 0.194 185 E C 0.476 177.071 176.600 -0.009 0.000 0.989 185 E CA 1.076 57.479 56.400 0.005 0.000 0.824 185 E CB -0.015 29.686 29.700 0.002 0.000 0.756 185 E HN 0.932 nan 8.360 nan 0.000 0.477 186 A N 0.564 123.370 122.820 -0.024 0.000 2.566 186 A HA 0.537 4.857 4.320 0.000 0.000 0.297 186 A C -1.872 175.662 177.584 -0.084 0.000 1.059 186 A CA -0.854 51.156 52.037 -0.047 0.000 0.691 186 A CB 1.769 20.741 19.000 -0.046 0.000 1.282 186 A HN 0.186 nan 8.150 nan 0.000 0.401 187 L N 2.460 123.609 121.223 -0.123 0.000 2.319 187 L HA 0.768 5.108 4.340 0.000 0.000 0.281 187 L C -1.331 175.347 176.870 -0.320 0.000 1.005 187 L CA -0.397 54.308 54.840 -0.226 0.000 0.828 187 L CB 1.617 43.552 42.059 -0.207 0.000 1.227 187 L HN 0.464 nan 8.230 nan 0.000 0.415 188 V N 5.944 125.637 119.914 -0.367 0.000 2.417 188 V HA 0.413 4.533 4.120 0.000 0.000 0.291 188 V C -0.985 174.839 176.094 -0.450 0.000 1.024 188 V CA -0.441 61.664 62.300 -0.325 0.000 0.861 188 V CB 1.315 33.035 31.823 -0.171 0.000 0.985 188 V HN 0.578 nan 8.190 nan 0.000 0.436 189 Y N 5.059 125.221 120.300 -0.230 0.000 2.342 189 Y HA 0.595 5.145 4.550 0.000 0.000 0.338 189 Y C 0.041 175.926 175.900 -0.025 0.000 0.965 189 Y CA -0.558 57.462 58.100 -0.133 0.000 1.159 189 Y CB 1.420 39.766 38.460 -0.190 0.000 1.157 189 Y HN 0.434 nan 8.280 nan 0.000 0.486 190 L N 3.016 124.308 121.223 0.115 0.000 2.295 190 L HA 0.642 4.983 4.340 0.000 0.000 0.285 190 L C 0.214 177.135 176.870 0.086 0.000 1.035 190 L CA -0.333 54.550 54.840 0.073 0.000 0.806 190 L CB 1.687 43.745 42.059 -0.002 0.000 1.214 190 L HN 0.593 nan 8.230 nan 0.000 0.426 191 S N 0.679 116.428 115.700 0.082 0.000 2.998 191 S HA 0.338 4.808 4.470 0.000 0.000 0.323 191 S C -0.003 174.621 174.600 0.040 0.000 1.141 191 S CA -0.589 57.652 58.200 0.068 0.000 0.873 191 S CB 1.268 64.531 63.200 0.106 0.000 1.315 191 S HN 0.767 nan 8.310 nan 0.000 0.637 192 N N 0.879 119.607 118.700 0.047 0.000 2.276 192 N HA 0.132 4.872 4.740 0.000 0.000 0.212 192 N C -0.098 175.440 175.510 0.047 0.000 1.127 192 N CA 0.100 53.170 53.050 0.034 0.000 0.834 192 N CB -0.274 38.230 38.487 0.029 0.000 1.014 192 N HN 0.440 nan 8.380 nan 0.000 0.491 193 V N -4.364 115.593 119.914 0.070 0.000 3.040 193 V HA 0.581 4.701 4.120 0.000 0.000 0.312 193 V C -1.997 174.137 176.094 0.067 0.000 1.115 193 V CA -1.859 60.482 62.300 0.068 0.000 0.998 193 V CB 2.135 34.030 31.823 0.120 0.000 1.042 193 V HN -0.256 nan 8.190 nan 0.000 0.433 194 P HA 0.155 nan 4.420 nan 0.000 0.225 194 P C 0.665 178.013 177.300 0.080 0.000 1.148 194 P CA 1.944 65.076 63.100 0.053 0.000 0.779 194 P CB 0.310 32.031 31.700 0.034 0.000 0.780 195 G N -1.004 107.851 108.800 0.092 0.000 2.360 195 G HA2 0.245 4.205 3.960 0.000 0.000 0.276 195 G HA3 0.245 4.205 3.960 0.000 0.000 0.276 195 G C -2.039 172.895 174.900 0.056 0.000 1.256 195 G CA -0.743 44.426 45.100 0.116 0.000 0.890 195 G HN 0.032 nan 8.290 nan 0.000 0.486 196 L N 1.219 122.435 121.223 -0.012 0.000 2.369 196 L HA 0.533 4.873 4.340 0.000 0.000 0.279 196 L C 0.010 176.857 176.870 -0.039 0.000 1.108 196 L CA 0.123 54.882 54.840 -0.134 0.000 0.852 196 L CB 0.443 42.334 42.059 -0.280 0.000 1.169 196 L HN 0.343 nan 8.230 nan 0.000 0.452 197 L N 4.498 125.728 121.223 0.012 0.000 2.276 197 L HA 0.447 4.787 4.340 0.000 0.000 0.286 197 L C 1.283 178.178 176.870 0.041 0.000 1.024 197 L CA -0.458 54.412 54.840 0.050 0.000 0.826 197 L CB 1.328 43.450 42.059 0.106 0.000 1.211 197 L HN 0.733 nan 8.230 nan 0.000 0.422 198 A N 3.575 126.401 122.820 0.011 0.000 1.972 198 A HA -0.064 4.256 4.320 0.000 0.000 0.219 198 A C 1.567 179.164 177.584 0.021 0.000 1.169 198 A CA 1.230 53.269 52.037 0.003 0.000 0.635 198 A CB -0.180 18.818 19.000 -0.003 0.000 0.810 198 A HN 0.776 nan 8.150 nan 0.000 0.446 199 R N -1.425 119.094 120.500 0.031 0.000 2.865 199 R HA 0.203 4.543 4.340 0.000 0.000 0.370 199 R C -0.829 175.501 176.300 0.051 0.000 1.168 199 R CA -0.583 55.535 56.100 0.031 0.000 1.058 199 R CB -0.106 30.196 30.300 0.004 0.000 1.419 199 R HN 0.525 nan 8.270 nan 0.000 0.580 200 Y N 3.441 123.715 120.300 -0.045 0.000 2.987 200 Y HA -0.092 4.458 4.550 0.000 0.000 0.339 200 Y C -1.329 174.548 175.900 -0.037 0.000 1.272 200 Y CA -0.652 57.421 58.100 -0.045 0.000 1.562 200 Y CB 0.696 39.121 38.460 -0.057 0.000 1.253 200 Y HN 0.186 nan 8.280 nan 0.000 0.604 201 P HA 0.129 nan 4.420 nan 0.000 0.248 201 P C -0.953 176.126 177.300 -0.368 0.000 1.708 201 P CA 0.424 62.977 63.100 -0.912 0.000 1.062 201 P CB -0.648 30.454 31.700 -0.996 0.000 1.562 202 D N 0.791 121.077 120.400 -0.190 0.000 2.348 202 D HA 0.026 4.666 4.640 0.000 0.000 0.259 202 D C 0.958 177.211 176.300 -0.077 0.000 1.296 202 D CA -0.260 53.676 54.000 -0.107 0.000 0.931 202 D CB -0.175 40.588 40.800 -0.062 0.000 1.067 202 D HN 0.228 nan 8.370 nan 0.000 0.503 203 E N 0.502 120.654 120.200 -0.078 0.000 2.396 203 E HA -0.117 4.233 4.350 0.000 0.000 0.200 203 E C 2.464 179.051 176.600 -0.023 0.000 1.023 203 E CA 0.949 57.322 56.400 -0.045 0.000 0.857 203 E CB 0.144 29.819 29.700 -0.042 0.000 0.775 203 E HN 0.700 nan 8.360 nan 0.000 0.525 204 A N 1.185 123.990 122.820 -0.026 0.000 1.898 204 A HA -0.163 4.157 4.320 0.000 0.000 0.216 204 A C 2.176 179.756 177.584 -0.007 0.000 1.181 204 A CA 1.511 53.539 52.037 -0.015 0.000 0.620 204 A CB -0.478 18.512 19.000 -0.017 0.000 0.819 204 A HN 0.319 nan 8.150 nan 0.000 0.442 205 S N -0.429 115.266 115.700 -0.009 0.000 2.711 205 S HA 0.082 4.552 4.470 0.000 0.000 0.237 205 S C 0.522 175.126 174.600 0.006 0.000 0.971 205 S CA 0.075 58.274 58.200 -0.000 0.000 0.964 205 S CB -1.108 62.092 63.200 0.001 0.000 0.775 205 S HN 0.433 nan 8.310 nan 0.000 0.540 206 L N 2.659 123.887 121.223 0.008 0.000 2.601 206 L HA 0.190 4.530 4.340 0.000 0.000 0.277 206 L C -0.419 176.462 176.870 0.018 0.000 1.219 206 L CA 0.370 55.220 54.840 0.016 0.000 0.915 206 L CB 0.401 42.472 42.059 0.020 0.000 1.160 206 L HN 0.163 nan 8.230 nan 0.000 0.494 207 V N 7.663 127.587 119.914 0.017 0.000 2.364 207 V HA 0.369 4.489 4.120 0.000 0.000 0.272 207 V C 1.257 177.374 176.094 0.039 0.000 1.036 207 V CA -0.648 61.665 62.300 0.023 0.000 0.880 207 V CB 0.819 32.650 31.823 0.014 0.000 0.991 207 V HN 0.796 nan 8.190 nan 0.000 0.460 208 R N 2.571 123.095 120.500 0.040 0.000 2.075 208 R HA 0.153 4.493 4.340 0.000 0.000 0.226 208 R C 0.320 176.654 176.300 0.057 0.000 1.114 208 R CA 0.794 56.923 56.100 0.048 0.000 0.972 208 R CB 0.308 30.630 30.300 0.037 0.000 0.869 208 R HN 0.710 nan 8.270 nan 0.000 0.437 209 E N -0.056 120.174 120.200 0.050 0.000 2.292 209 E HA 0.464 4.814 4.350 0.000 0.000 0.272 209 E C -0.958 175.671 176.600 0.048 0.000 0.881 209 E CA -0.377 56.054 56.400 0.052 0.000 0.754 209 E CB 2.753 32.476 29.700 0.039 0.000 1.201 209 E HN -0.039 nan 8.360 nan 0.000 0.425 210 I N 3.261 123.863 120.570 0.053 0.000 2.542 210 I HA 0.268 4.439 4.170 0.000 0.000 0.278 210 I C -2.562 173.569 176.117 0.023 0.000 1.069 210 I CA -2.165 59.159 61.300 0.040 0.000 1.100 210 I CB 1.626 39.657 38.000 0.053 0.000 1.204 210 I HN 0.139 nan 8.210 nan 0.000 0.470 211 P HA 0.082 nan 4.420 nan 0.000 0.271 211 P C 1.099 178.377 177.300 -0.037 0.000 1.216 211 P CA -0.154 62.937 63.100 -0.014 0.000 0.771 211 P CB 1.239 32.924 31.700 -0.024 0.000 0.864 212 V N 2.739 122.639 119.914 -0.023 0.000 2.343 212 V HA -0.284 3.836 4.120 0.000 0.000 0.247 212 V C 2.746 178.800 176.094 -0.067 0.000 1.051 212 V CA 2.681 64.962 62.300 -0.031 0.000 1.036 212 V CB -1.790 30.028 31.823 -0.008 0.000 0.654 212 V HN 0.671 nan 8.190 nan 0.000 0.451 213 E N 0.235 120.397 120.200 -0.064 0.000 2.267 213 E HA -0.299 4.051 4.350 0.000 0.000 0.197 213 E C 2.243 178.756 176.600 -0.145 0.000 0.998 213 E CA 1.620 57.973 56.400 -0.078 0.000 0.830 213 E CB -0.707 28.962 29.700 -0.052 0.000 0.751 213 E HN 0.666 nan 8.360 nan 0.000 0.491 214 R N -0.569 119.812 120.500 -0.198 0.000 2.075 214 R HA -0.019 4.321 4.340 0.000 0.000 0.232 214 R C 0.596 176.474 176.300 -0.703 0.000 1.126 214 R CA 1.089 56.958 56.100 -0.385 0.000 0.963 214 R CB -0.369 29.735 30.300 -0.328 0.000 0.858 214 R HN 0.403 nan 8.270 nan 0.000 0.435 215 I N 2.513 122.805 120.570 -0.464 0.000 2.397 215 I HA 0.030 4.200 4.170 0.000 0.000 0.291 215 I C 1.704 177.708 176.117 -0.189 0.000 1.125 215 I CA 0.703 61.783 61.300 -0.366 0.000 1.961 215 I CB 0.077 38.003 38.000 -0.123 0.000 1.508 215 I HN 0.293 nan 8.210 nan 0.000 0.886 216 E N 3.330 123.403 120.200 -0.211 0.000 2.114 216 E HA -0.222 4.128 4.350 0.000 0.000 0.199 216 E C 0.506 177.105 176.600 -0.001 0.000 1.008 216 E CA 2.081 58.443 56.400 -0.064 0.000 0.810 216 E CB -0.802 28.892 29.700 -0.009 0.000 0.739 216 E HN 0.779 nan 8.360 nan 0.000 0.456 217 D N -4.152 116.275 120.400 0.045 0.000 2.655 217 D HA 0.304 4.944 4.640 0.000 0.000 0.229 217 D C -2.373 173.978 176.300 0.085 0.000 1.229 217 D CA -1.167 52.866 54.000 0.055 0.000 0.807 217 D CB 1.546 42.380 40.800 0.057 0.000 1.514 217 D HN -0.078 nan 8.370 nan 0.000 0.444 218 P HA -0.223 nan 4.420 nan 0.000 0.223 218 P C 1.089 178.436 177.300 0.079 0.000 1.140 218 P CA 1.794 64.934 63.100 0.066 0.000 0.783 218 P CB -0.117 31.608 31.700 0.042 0.000 0.759 219 E N -0.378 119.870 120.200 0.080 0.000 2.204 219 E HA -0.225 4.125 4.350 0.000 0.000 0.194 219 E C 1.760 178.403 176.600 0.072 0.000 0.989 219 E CA 0.759 57.195 56.400 0.060 0.000 0.824 219 E CB -1.764 27.966 29.700 0.049 0.000 0.756 219 E HN 0.331 nan 8.360 nan 0.000 0.477 220 Y N 0.187 120.487 120.300 -0.001 0.000 2.315 220 Y HA -0.046 4.504 4.550 0.000 0.000 0.288 220 Y C 1.881 177.778 175.900 -0.006 0.000 1.154 220 Y CA 1.613 59.712 58.100 -0.002 0.000 1.229 220 Y CB 0.092 38.553 38.460 0.001 0.000 0.980 220 Y HN 0.222 nan 8.280 nan 0.000 0.540 221 L N -0.930 120.357 121.223 0.106 0.000 2.700 221 L HA 0.215 4.555 4.340 0.000 0.000 0.234 221 L C 2.227 179.093 176.870 -0.007 0.000 1.156 221 L CA 0.321 55.187 54.840 0.044 0.000 0.946 221 L CB -0.446 41.650 42.059 0.061 0.000 1.216 221 L HN 0.152 nan 8.230 nan 0.000 0.493 222 A N 0.720 123.527 122.820 -0.022 0.000 1.948 222 A HA -0.157 4.163 4.320 0.000 0.000 0.220 222 A C 2.039 179.601 177.584 -0.037 0.000 1.177 222 A CA 1.540 53.561 52.037 -0.026 0.000 0.636 222 A CB -0.342 18.640 19.000 -0.030 0.000 0.815 222 A HN 0.472 nan 8.150 nan 0.000 0.449 223 L N -1.195 119.994 121.223 -0.057 0.000 2.567 223 L HA 0.227 4.568 4.340 0.000 0.000 0.225 223 L C 1.353 178.198 176.870 -0.042 0.000 1.119 223 L CA -0.031 54.778 54.840 -0.052 0.000 0.871 223 L CB -0.498 41.519 42.059 -0.069 0.000 1.036 223 L HN 0.386 nan 8.230 nan 0.000 0.459 224 A N 0.249 123.046 122.820 -0.038 0.000 2.332 224 A HA 0.287 4.607 4.320 0.000 0.000 0.258 224 A C 0.332 177.896 177.584 -0.032 0.000 1.087 224 A CA -0.298 51.720 52.037 -0.032 0.000 0.802 224 A CB 0.271 19.256 19.000 -0.026 0.000 1.042 224 A HN 0.271 nan 8.150 nan 0.000 0.489 225 Q N -0.197 119.582 119.800 -0.035 0.000 2.584 225 Q HA 0.208 4.548 4.340 0.000 0.000 0.235 225 Q C 1.556 177.524 176.000 -0.054 0.000 1.079 225 Q CA 0.314 56.094 55.803 -0.039 0.000 0.977 225 Q CB 0.244 28.959 28.738 -0.038 0.000 1.293 225 Q HN 0.898 nan 8.270 nan 0.000 0.553 226 G N 1.239 110.004 108.800 -0.058 0.000 2.484 226 G HA2 -0.318 3.642 3.960 0.000 0.000 0.215 226 G HA3 -0.318 3.642 3.960 0.000 0.000 0.215 226 G C 1.344 176.187 174.900 -0.094 0.000 1.219 226 G CA 1.203 46.264 45.100 -0.065 0.000 0.791 226 G HN 0.787 nan 8.290 nan 0.000 0.550 227 R N -0.334 120.087 120.500 -0.132 0.000 2.097 227 R HA -0.121 4.219 4.340 0.000 0.000 0.236 227 R C 2.443 178.634 176.300 -0.182 0.000 1.135 227 R CA 2.066 58.059 56.100 -0.178 0.000 0.934 227 R CB -0.842 29.301 30.300 -0.262 0.000 0.846 227 R HN 0.351 nan 8.270 nan 0.000 0.431 228 M N 1.597 121.093 119.600 -0.174 0.000 2.089 228 M HA -0.216 4.264 4.480 0.000 0.000 0.257 228 M C 2.320 178.541 176.300 -0.131 0.000 1.071 228 M CA 2.027 57.226 55.300 -0.169 0.000 1.096 228 M CB -0.276 32.256 32.600 -0.113 0.000 1.330 228 M HN 0.271 nan 8.290 nan 0.000 0.403 229 K N -0.674 119.673 120.400 -0.088 0.000 2.057 229 K HA -0.186 4.134 4.320 0.000 0.000 0.207 229 K C 2.102 178.670 176.600 -0.054 0.000 1.049 229 K CA 1.674 57.930 56.287 -0.052 0.000 0.931 229 K CB -0.122 32.357 32.500 -0.034 0.000 0.714 229 K HN 0.416 nan 8.250 nan 0.000 0.440 230 R N 0.295 120.750 120.500 -0.074 0.000 2.090 230 R HA -0.082 4.258 4.340 0.000 0.000 0.228 230 R C 2.367 178.622 176.300 -0.074 0.000 1.110 230 R CA 1.368 57.430 56.100 -0.064 0.000 0.973 230 R CB -0.110 30.146 30.300 -0.073 0.000 0.869 230 R HN 0.052 nan 8.270 nan 0.000 0.440 231 K N 0.316 120.633 120.400 -0.138 0.000 2.026 231 K HA -0.088 4.232 4.320 0.000 0.000 0.208 231 K C 1.972 178.530 176.600 -0.069 0.000 1.048 231 K CA 1.062 57.244 56.287 -0.175 0.000 0.929 231 K CB -0.139 32.100 32.500 -0.436 0.000 0.713 231 K HN -0.069 nan 8.250 nan 0.000 0.439 232 V N 0.730 120.586 119.914 -0.098 0.000 2.295 232 V HA -0.278 3.842 4.120 0.000 0.000 0.246 232 V C 2.244 178.362 176.094 0.039 0.000 1.049 232 V CA 1.508 63.802 62.300 -0.009 0.000 1.024 232 V CB -0.385 31.425 31.823 -0.022 0.000 0.648 232 V HN 0.354 nan 8.190 nan 0.000 0.447 233 M N 0.459 120.071 119.600 0.019 0.000 2.108 233 M HA -0.089 4.391 4.480 0.000 0.000 0.261 233 M C 2.318 178.645 176.300 0.046 0.000 1.066 233 M CA 2.055 57.373 55.300 0.030 0.000 1.107 233 M CB -2.023 30.589 32.600 0.020 0.000 1.356 233 M HN 0.424 nan 8.290 nan 0.000 0.406 234 G N -0.153 108.676 108.800 0.048 0.000 2.446 234 G HA2 -0.100 3.860 3.960 0.000 0.000 0.217 234 G HA3 -0.100 3.860 3.960 0.000 0.000 0.217 234 G C 1.674 176.638 174.900 0.106 0.000 1.168 234 G CA 1.395 46.535 45.100 0.068 0.000 0.771 234 G HN 0.553 nan 8.290 nan 0.000 0.551 235 A N 0.011 122.924 122.820 0.153 0.000 1.933 235 A HA 0.063 4.383 4.320 0.000 0.000 0.218 235 A C 2.606 180.260 177.584 0.117 0.000 1.175 235 A CA 1.885 54.032 52.037 0.183 0.000 0.628 235 A CB -0.625 18.558 19.000 0.305 0.000 0.814 235 A HN 0.279 nan 8.150 nan 0.000 0.444 236 V N 0.408 120.376 119.914 0.090 0.000 2.343 236 V HA -0.204 3.916 4.120 0.000 0.000 0.247 236 V C 2.535 178.658 176.094 0.048 0.000 1.051 236 V CA 2.090 64.424 62.300 0.057 0.000 1.036 236 V CB -0.698 31.147 31.823 0.037 0.000 0.654 236 V HN 0.532 nan 8.190 nan 0.000 0.451 237 E N 0.565 120.796 120.200 0.052 0.000 2.072 237 E HA -0.142 4.208 4.350 0.000 0.000 0.191 237 E C 2.382 179.011 176.600 0.049 0.000 0.985 237 E CA 1.452 57.879 56.400 0.045 0.000 0.801 237 E CB -0.704 29.023 29.700 0.045 0.000 0.750 237 E HN 0.559 nan 8.360 nan 0.000 0.452 238 A N 1.338 124.196 122.820 0.064 0.000 1.883 238 A HA -0.168 4.153 4.320 0.000 0.000 0.217 238 A C 2.663 180.276 177.584 0.048 0.000 1.186 238 A CA 1.790 53.864 52.037 0.062 0.000 0.624 238 A CB -0.850 18.199 19.000 0.082 0.000 0.822 238 A HN 0.140 nan 8.150 nan 0.000 0.444 239 V N 0.234 120.176 119.914 0.048 0.000 2.295 239 V HA -0.284 3.836 4.120 0.000 0.000 0.246 239 V C 2.543 178.654 176.094 0.028 0.000 1.049 239 V CA 2.413 64.734 62.300 0.036 0.000 1.024 239 V CB -0.676 31.168 31.823 0.035 0.000 0.648 239 V HN 0.678 nan 8.190 nan 0.000 0.447 240 K N 0.257 120.674 120.400 0.028 0.000 2.211 240 K HA -0.151 4.169 4.320 0.000 0.000 0.204 240 K C 1.912 178.525 176.600 0.023 0.000 1.047 240 K CA 1.446 57.746 56.287 0.022 0.000 0.935 240 K CB -0.445 32.068 32.500 0.021 0.000 0.728 240 K HN 0.545 nan 8.250 nan 0.000 0.452 241 G N -0.866 107.951 108.800 0.028 0.000 2.848 241 G HA2 0.070 4.030 3.960 0.000 0.000 0.208 241 G HA3 0.070 4.030 3.960 0.000 0.000 0.208 241 G C 0.775 175.691 174.900 0.027 0.000 1.152 241 G CA 0.492 45.609 45.100 0.028 0.000 0.789 241 G HN 0.506 nan 8.290 nan 0.000 0.531 242 G N -1.594 107.221 108.800 0.026 0.000 2.175 242 G HA2 -0.181 3.779 3.960 0.000 0.000 0.182 242 G HA3 -0.181 3.779 3.960 0.000 0.000 0.182 242 G C 0.049 174.966 174.900 0.028 0.000 1.003 242 G CA -0.078 45.037 45.100 0.025 0.000 0.666 242 G HN 0.596 nan 8.290 nan 0.000 0.506 243 V N 1.876 121.808 119.914 0.030 0.000 2.432 243 V HA 0.308 4.428 4.120 0.000 0.000 0.271 243 V C 1.776 177.882 176.094 0.019 0.000 1.046 243 V CA 0.641 62.956 62.300 0.025 0.000 0.945 243 V CB 1.429 33.266 31.823 0.024 0.000 0.992 243 V HN 0.407 nan 8.190 nan 0.000 0.471 244 K N 4.734 125.143 120.400 0.015 0.000 2.009 244 K HA -0.104 4.216 4.320 0.000 0.000 0.210 244 K C 0.830 177.437 176.600 0.011 0.000 1.049 244 K CA 1.477 57.771 56.287 0.012 0.000 0.929 244 K CB 0.194 32.700 32.500 0.009 0.000 0.714 244 K HN 0.817 nan 8.250 nan 0.000 0.440 245 R N -1.247 119.255 120.500 0.004 0.000 2.643 245 R HA 0.415 4.755 4.340 0.000 0.000 0.269 245 R C -1.694 174.597 176.300 -0.016 0.000 1.037 245 R CA -0.998 55.105 56.100 0.004 0.000 0.894 245 R CB 1.762 32.065 30.300 0.004 0.000 1.238 245 R HN -0.145 nan 8.270 nan 0.000 0.459 246 V N 2.187 122.095 119.914 -0.009 0.000 2.540 246 V HA 0.529 4.649 4.120 0.000 0.000 0.302 246 V C -0.572 175.466 176.094 -0.095 0.000 1.035 246 V CA -0.746 61.514 62.300 -0.065 0.000 0.873 246 V CB 1.832 33.648 31.823 -0.012 0.000 0.992 246 V HN 0.590 nan 8.190 nan 0.000 0.428 247 V N 4.631 124.431 119.914 -0.190 0.000 2.656 247 V HA 0.559 4.679 4.120 0.000 0.000 0.307 247 V C -0.987 174.965 176.094 -0.236 0.000 1.051 247 V CA -0.584 61.645 62.300 -0.118 0.000 0.893 247 V CB 1.907 33.705 31.823 -0.042 0.000 0.999 247 V HN 0.680 nan 8.190 nan 0.000 0.426 248 F N 3.124 123.147 119.950 0.121 0.000 2.402 248 F HA 0.826 5.354 4.527 0.000 0.000 0.355 248 F C 0.520 176.367 175.800 0.079 0.000 1.123 248 F CA -0.144 57.932 58.000 0.126 0.000 1.021 248 F CB 1.661 40.706 39.000 0.076 0.000 1.160 248 F HN 0.663 nan 8.300 nan 0.000 0.451 249 A N 1.813 124.749 122.820 0.193 0.000 2.504 249 A HA 0.571 4.891 4.320 0.000 0.000 0.285 249 A C -1.421 176.220 177.584 0.094 0.000 1.261 249 A CA -0.733 51.376 52.037 0.118 0.000 0.741 249 A CB 1.088 20.126 19.000 0.063 0.000 1.327 249 A HN 0.458 nan 8.150 nan 0.000 0.441 250 D N 0.095 120.529 120.400 0.057 0.000 2.316 250 D HA 0.423 5.063 4.640 0.000 0.000 0.245 250 D C 0.871 177.176 176.300 0.008 0.000 1.171 250 D CA 0.639 54.660 54.000 0.035 0.000 0.856 250 D CB 1.287 42.102 40.800 0.025 0.000 1.090 250 D HN 0.591 nan 8.370 nan 0.000 0.476 251 G N 3.161 111.957 108.800 -0.008 0.000 3.284 251 G HA2 -0.030 3.930 3.960 0.000 0.000 0.236 251 G HA3 -0.030 3.930 3.960 0.000 0.000 0.236 251 G C 1.238 176.095 174.900 -0.072 0.000 1.158 251 G CA -0.160 44.909 45.100 -0.051 0.000 0.774 251 G HN 0.413 nan 8.290 nan 0.000 0.545 252 R N -0.279 120.197 120.500 -0.041 0.000 2.265 252 R HA 0.200 4.540 4.340 0.000 0.000 0.194 252 R C 1.177 177.462 176.300 -0.026 0.000 0.931 252 R CA 0.176 56.254 56.100 -0.038 0.000 1.032 252 R CB 0.309 30.596 30.300 -0.021 0.000 0.980 252 R HN 0.358 nan 8.270 nan 0.000 0.497 253 V N -0.884 119.019 119.914 -0.019 0.000 3.262 253 V HA 0.281 4.401 4.120 0.000 0.000 0.313 253 V C 0.102 176.189 176.094 -0.012 0.000 1.070 253 V CA -1.062 61.231 62.300 -0.011 0.000 1.049 253 V CB 1.312 33.133 31.823 -0.004 0.000 1.157 253 V HN 0.018 nan 8.190 nan 0.000 0.454 254 E N 0.418 120.615 120.200 -0.006 0.000 2.373 254 E HA 0.233 4.583 4.350 0.000 0.000 0.263 254 E C -0.059 176.540 176.600 -0.003 0.000 1.073 254 E CA 0.306 56.703 56.400 -0.004 0.000 0.894 254 E CB 0.077 29.777 29.700 -0.000 0.000 1.008 254 E HN 0.887 nan 8.360 nan 0.000 0.420 255 N N 0.994 119.693 118.700 -0.001 0.000 2.714 255 N HA -0.175 4.565 4.740 0.000 0.000 0.252 255 N C -2.068 173.440 175.510 -0.002 0.000 1.014 255 N CA 0.128 53.178 53.050 0.000 0.000 0.735 255 N CB -0.689 37.800 38.487 0.003 0.000 0.924 255 N HN 0.452 nan 8.380 nan 0.000 0.540 256 P HA -0.191 nan 4.420 nan 0.000 0.216 256 P C 1.297 178.591 177.300 -0.009 0.000 1.150 256 P CA 1.196 64.290 63.100 -0.010 0.000 0.837 256 P CB 0.202 31.889 31.700 -0.023 0.000 0.786 257 I N -0.389 120.174 120.570 -0.012 0.000 2.233 257 I HA -0.140 4.030 4.170 0.000 0.000 0.243 257 I C 2.958 179.069 176.117 -0.009 0.000 1.093 257 I CA 1.158 62.449 61.300 -0.015 0.000 1.380 257 I CB -0.549 37.443 38.000 -0.013 0.000 1.067 257 I HN -0.193 nan 8.210 nan 0.000 0.413 258 R N 0.725 121.223 120.500 -0.003 0.000 2.091 258 R HA -0.144 4.196 4.340 0.000 0.000 0.238 258 R C 2.459 178.759 176.300 0.000 0.000 1.136 258 R CA 1.415 57.514 56.100 -0.001 0.000 0.959 258 R CB -0.305 29.997 30.300 0.003 0.000 0.856 258 R HN 0.322 nan 8.270 nan 0.000 0.437 259 R N 0.090 120.591 120.500 0.002 0.000 2.096 259 R HA -0.057 4.283 4.340 0.000 0.000 0.235 259 R C 2.316 178.621 176.300 0.008 0.000 1.127 259 R CA 1.277 57.381 56.100 0.006 0.000 0.968 259 R CB -0.296 30.009 30.300 0.007 0.000 0.861 259 R HN 0.217 nan 8.270 nan 0.000 0.440 260 A N 1.162 123.984 122.820 0.004 0.000 1.873 260 A HA -0.111 4.209 4.320 0.000 0.000 0.215 260 A C 2.119 179.702 177.584 -0.001 0.000 1.186 260 A CA 1.111 53.151 52.037 0.005 0.000 0.616 260 A CB -0.508 18.487 19.000 -0.008 0.000 0.823 260 A HN 0.181 nan 8.150 nan 0.000 0.442 261 L N 0.637 121.856 121.223 -0.008 0.000 2.191 261 L HA -0.133 4.207 4.340 0.000 0.000 0.212 261 L C 2.558 179.428 176.870 -0.001 0.000 1.103 261 L CA 1.393 56.227 54.840 -0.009 0.000 0.769 261 L CB -0.371 41.681 42.059 -0.011 0.000 0.908 261 L HN 0.582 nan 8.230 nan 0.000 0.438 262 S N -1.036 114.666 115.700 0.003 0.000 2.603 262 S HA 0.190 4.660 4.470 0.000 0.000 0.220 262 S C 1.456 176.063 174.600 0.011 0.000 0.967 262 S CA 0.366 58.570 58.200 0.006 0.000 0.920 262 S CB 0.462 63.666 63.200 0.006 0.000 0.773 262 S HN 0.544 nan 8.310 nan 0.000 0.529 263 G N 0.493 109.302 108.800 0.015 0.000 2.179 263 G HA2 -0.212 3.748 3.960 0.000 0.000 0.220 263 G HA3 -0.212 3.748 3.960 0.000 0.000 0.220 263 G C -0.266 174.653 174.900 0.031 0.000 0.990 263 G CA -0.192 44.922 45.100 0.023 0.000 0.646 263 G HN 0.548 nan 8.290 nan 0.000 0.517 264 E N 0.904 121.121 120.200 0.028 0.000 2.351 264 E HA 0.446 4.796 4.350 0.000 0.000 0.266 264 E C 1.008 177.639 176.600 0.050 0.000 1.031 264 E CA 1.166 57.586 56.400 0.033 0.000 0.911 264 E CB 0.429 30.145 29.700 0.026 0.000 0.986 264 E HN 1.389 nan 8.360 nan 0.000 0.446 265 G N 2.842 111.678 108.800 0.060 0.000 2.378 265 G HA2 -0.182 3.779 3.960 0.000 0.000 0.198 265 G HA3 -0.182 3.779 3.960 0.000 0.000 0.198 265 G C -0.583 174.382 174.900 0.108 0.000 1.223 265 G CA -0.639 44.514 45.100 0.090 0.000 1.088 265 G HN 0.451 nan 8.290 nan 0.000 0.530 266 T N 0.779 115.435 114.554 0.170 0.000 2.744 266 T HA 0.572 4.922 4.350 0.000 0.000 0.291 266 T C -0.043 174.791 174.700 0.224 0.000 0.957 266 T CA -0.200 62.016 62.100 0.194 0.000 1.002 266 T CB 1.592 70.596 68.868 0.228 0.000 0.919 266 T HN 0.961 nan 8.240 nan 0.000 0.468 267 V N 4.578 124.581 119.914 0.149 0.000 2.384 267 V HA 0.402 4.522 4.120 0.000 0.000 0.287 267 V C -0.075 176.089 176.094 0.118 0.000 1.020 267 V CA -0.780 61.590 62.300 0.116 0.000 0.850 267 V CB 1.649 33.513 31.823 0.068 0.000 0.987 267 V HN 0.686 nan 8.190 nan 0.000 0.436 268 V N 6.355 126.347 119.914 0.131 0.000 2.398 268 V HA 0.632 4.752 4.120 0.000 0.000 0.286 268 V C 0.202 176.337 176.094 0.068 0.000 1.026 268 V CA -0.463 61.906 62.300 0.115 0.000 0.868 268 V CB 1.533 33.461 31.823 0.174 0.000 0.982 268 V HN 0.874 nan 8.190 nan 0.000 0.443 269 R N 0.000 120.528 120.500 0.047 0.000 2.786 269 R HA 0.000 4.340 4.340 0.000 0.000 0.208 269 R CA 0.000 56.118 56.100 0.030 0.000 0.921 269 R CB 0.000 30.314 30.300 0.024 0.000 0.687 269 R HN 0.000 nan 8.270 nan 0.000 0.535