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 1g8g_1_B DATA FIRST_RESID 2 DATA SEQUENCE PAPHGGILQD LIARDALKKN ELLSEAQSSD ILVWNLTPRQ LCDIELILNG DATA SEQUENCE GFSPLTGFLN ENDYSSVVTD SRLADGTLWT IPITLDVDEA FANQIKPDTR DATA SEQUENCE IALFQDDEIP IAILTVQDVY KPNKTIEAER VFRGDPEHPA ISYLFNVAGD DATA SEQUENCE YYVGGSLEAI QLPQHYDYPG LRKTPAQLRL EFQSRQWDRV VAFQTRNPMH DATA SEQUENCE RAHRELTVRA AREANAKVLI HPVVGLTKPG DIDHHTRVRV YQEIIKRYPN DATA SEQUENCE GIAFLSLLPL AMRMSGDREA VWHAIIRKNY GASHFIVGRD HAGPGKNSKG DATA SEQUENCE VDFYGPYDAQ ELVESYKHEL DIEVVPFRMV TYLPDEDRYA PIDQIDTTKT DATA SEQUENCE RTLNISGTEL RRRLRVGGEI PEWFSYPEVV KILRESNPPR PKQGFSIVLG DATA SEQUENCE NSLTVSREQL SIALLSTFLQ FGGGRYYKIF EHNNKTELLS LIQDFIGSGS DATA SEQUENCE GLIIPDQWED DKDSVVGKQN VYLLDTSSSA DIQLESADEP ISHIVQKVVL DATA SEQUENCE FLEDNGFFVF 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.335 177.300 0.059 0.000 1.155 2 P CA 0.000 63.134 63.100 0.057 0.000 0.800 2 P CB 0.000 31.732 31.700 0.054 0.000 0.726 3 A N 1.825 124.675 122.820 0.050 0.000 2.445 3 A HA 0.568 4.888 4.320 -0.000 0.000 0.242 3 A C -2.077 175.545 177.584 0.063 0.000 1.075 3 A CA -0.747 51.316 52.037 0.044 0.000 0.777 3 A CB -0.756 18.262 19.000 0.030 0.000 1.013 3 A HN 0.386 nan 8.150 nan 0.000 0.493 4 P HA -0.025 nan 4.420 nan 0.000 0.267 4 P C -0.378 176.998 177.300 0.126 0.000 1.200 4 P CA 0.234 63.385 63.100 0.085 0.000 0.772 4 P CB 0.194 31.921 31.700 0.045 0.000 0.855 5 H N 1.486 120.599 119.070 0.072 0.000 3.157 5 H HA 0.189 4.745 4.556 -0.000 0.000 0.299 5 H C 1.724 177.094 175.328 0.070 0.000 0.961 5 H CA 2.331 58.434 56.048 0.093 0.000 1.428 5 H CB -0.697 29.166 29.762 0.169 0.000 1.459 5 H HN 0.802 nan 8.280 nan 0.000 0.566 6 G N 2.573 111.228 108.800 -0.242 0.000 2.176 6 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.253 6 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.253 6 G C 1.286 176.143 174.900 -0.070 0.000 0.979 6 G CA 0.848 45.850 45.100 -0.164 0.000 0.641 6 G HN 1.744 nan 8.290 nan 0.000 0.530 7 G N -0.994 107.785 108.800 -0.035 0.000 2.284 7 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.247 7 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.247 7 G C 0.318 175.214 174.900 -0.007 0.000 1.012 7 G CA 0.614 45.705 45.100 -0.015 0.000 0.618 7 G HN 1.437 nan 8.290 nan 0.000 0.521 8 I N 1.091 121.656 120.570 -0.008 0.000 2.447 8 I HA 0.435 4.605 4.170 -0.000 0.000 0.287 8 I C -0.091 176.021 176.117 -0.008 0.000 1.023 8 I CA -1.055 60.238 61.300 -0.011 0.000 1.083 8 I CB 1.921 39.909 38.000 -0.019 0.000 1.245 8 I HN 0.110 nan 8.210 nan 0.000 0.434 9 L N 7.194 128.407 121.223 -0.017 0.000 2.530 9 L HA 0.084 4.424 4.340 -0.000 0.000 0.273 9 L C 0.505 177.351 176.870 -0.039 0.000 1.141 9 L CA 0.437 55.259 54.840 -0.030 0.000 0.905 9 L CB 0.037 42.064 42.059 -0.055 0.000 1.202 9 L HN 0.503 nan 8.230 nan 0.000 0.473 10 Q N 3.545 123.324 119.800 -0.035 0.000 3.254 10 Q HA 0.048 4.388 4.340 -0.000 0.000 0.315 10 Q C -0.525 175.440 176.000 -0.058 0.000 1.405 10 Q CA 0.007 55.785 55.803 -0.042 0.000 0.966 10 Q CB -0.326 28.389 28.738 -0.037 0.000 1.706 10 Q HN 0.570 nan 8.270 nan 0.000 0.525 11 D N 1.648 122.008 120.400 -0.066 0.000 2.435 11 D HA 0.023 4.663 4.640 -0.000 0.000 0.230 11 D C 0.887 177.150 176.300 -0.061 0.000 1.215 11 D CA -0.105 53.849 54.000 -0.077 0.000 0.947 11 D CB 0.287 41.037 40.800 -0.084 0.000 1.048 11 D HN 0.336 nan 8.370 nan 0.000 0.512 12 L N 3.400 124.587 121.223 -0.060 0.000 2.362 12 L HA -0.102 4.238 4.340 -0.000 0.000 0.219 12 L C 2.004 178.847 176.870 -0.046 0.000 1.134 12 L CA 0.203 55.013 54.840 -0.049 0.000 0.807 12 L CB -0.130 41.900 42.059 -0.048 0.000 0.927 12 L HN 0.485 nan 8.230 nan 0.000 0.447 13 I N 0.348 120.888 120.570 -0.051 0.000 2.353 13 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 13 I C 2.785 178.877 176.117 -0.043 0.000 1.119 13 I CA 1.313 62.585 61.300 -0.047 0.000 1.417 13 I CB -0.937 37.033 38.000 -0.050 0.000 1.078 13 I HN 0.181 nan 8.210 nan 0.000 0.421 14 A N 0.872 123.664 122.820 -0.046 0.000 1.841 14 A HA -0.208 4.112 4.320 -0.000 0.000 0.214 14 A C 2.512 180.075 177.584 -0.035 0.000 1.195 14 A CA 1.405 53.417 52.037 -0.041 0.000 0.611 14 A CB -0.726 18.246 19.000 -0.046 0.000 0.835 14 A HN 0.259 nan 8.150 nan 0.000 0.443 15 R N -0.232 120.247 120.500 -0.036 0.000 2.133 15 R HA -0.213 4.127 4.340 -0.000 0.000 0.245 15 R C 0.293 176.577 176.300 -0.026 0.000 1.137 15 R CA 2.133 58.214 56.100 -0.030 0.000 0.947 15 R CB -0.368 29.914 30.300 -0.031 0.000 0.865 15 R HN 0.422 nan 8.270 nan 0.000 0.437 16 D N -0.450 119.934 120.400 -0.027 0.000 2.336 16 D HA 0.115 4.755 4.640 -0.000 0.000 0.228 16 D C 1.032 177.318 176.300 -0.023 0.000 1.120 16 D CA 0.500 54.486 54.000 -0.023 0.000 0.839 16 D CB 0.584 41.371 40.800 -0.023 0.000 0.932 16 D HN 0.337 nan 8.370 nan 0.000 0.509 17 A N 0.325 123.130 122.820 -0.025 0.000 1.948 17 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 17 A C 1.999 179.571 177.584 -0.019 0.000 1.177 17 A CA 0.965 52.988 52.037 -0.024 0.000 0.636 17 A CB -0.539 18.446 19.000 -0.024 0.000 0.815 17 A HN 0.316 nan 8.150 nan 0.000 0.449 18 L N -1.417 119.796 121.223 -0.017 0.000 2.552 18 L HA -0.011 4.329 4.340 -0.000 0.000 0.227 18 L C 1.681 178.544 176.870 -0.012 0.000 1.146 18 L CA 0.769 55.600 54.840 -0.014 0.000 0.858 18 L CB -0.063 41.989 42.059 -0.012 0.000 0.969 18 L HN 0.310 nan 8.230 nan 0.000 0.451 19 K N -0.620 119.772 120.400 -0.013 0.000 2.358 19 K HA 0.039 4.359 4.320 -0.000 0.000 0.200 19 K C 1.569 178.161 176.600 -0.013 0.000 1.030 19 K CA -0.206 56.074 56.287 -0.011 0.000 1.097 19 K CB 0.500 32.994 32.500 -0.010 0.000 0.862 19 K HN 0.092 nan 8.250 nan 0.000 0.534 20 K N 2.128 122.518 120.400 -0.017 0.000 2.001 20 K HA -0.193 4.127 4.320 -0.000 0.000 0.214 20 K C 1.359 177.948 176.600 -0.018 0.000 1.050 20 K CA 1.846 58.120 56.287 -0.022 0.000 0.934 20 K CB -0.084 32.401 32.500 -0.024 0.000 0.718 20 K HN 0.187 nan 8.250 nan 0.000 0.443 21 N N 0.064 118.756 118.700 -0.013 0.000 2.036 21 N HA -0.211 4.529 4.740 -0.000 0.000 0.195 21 N C 1.683 177.190 175.510 -0.005 0.000 1.037 21 N CA 1.900 54.945 53.050 -0.008 0.000 0.855 21 N CB -0.098 38.385 38.487 -0.005 0.000 1.033 21 N HN 0.257 nan 8.380 nan 0.000 0.423 22 E N 1.084 121.282 120.200 -0.003 0.000 2.038 22 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 22 E C 2.085 178.687 176.600 0.002 0.000 1.000 22 E CA 0.855 57.255 56.400 0.001 0.000 0.803 22 E CB -0.394 29.306 29.700 0.001 0.000 0.750 22 E HN 0.326 nan 8.360 nan 0.000 0.448 23 L N 0.261 121.482 121.223 -0.004 0.000 2.042 23 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 23 L C 2.522 179.384 176.870 -0.013 0.000 1.076 23 L CA 0.882 55.718 54.840 -0.006 0.000 0.749 23 L CB -0.459 41.591 42.059 -0.015 0.000 0.893 23 L HN 0.170 nan 8.230 nan 0.000 0.432 24 L N -0.779 120.431 121.223 -0.022 0.000 2.042 24 L HA -0.278 4.062 4.340 -0.000 0.000 0.210 24 L C 2.845 179.714 176.870 -0.001 0.000 1.076 24 L CA 1.562 56.385 54.840 -0.029 0.000 0.749 24 L CB -0.187 41.858 42.059 -0.025 0.000 0.893 24 L HN 0.260 nan 8.230 nan 0.000 0.432 25 S N -0.916 114.791 115.700 0.011 0.000 2.387 25 S HA -0.230 4.240 4.470 -0.000 0.000 0.226 25 S C 1.870 176.494 174.600 0.040 0.000 1.026 25 S CA 1.453 59.668 58.200 0.026 0.000 0.972 25 S CB -0.096 63.116 63.200 0.020 0.000 0.814 25 S HN 0.484 nan 8.310 nan 0.000 0.477 26 E N 0.510 120.731 120.200 0.035 0.000 2.051 26 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 26 E C 2.135 178.783 176.600 0.079 0.000 0.991 26 E CA 1.019 57.449 56.400 0.049 0.000 0.799 26 E CB -0.394 29.330 29.700 0.040 0.000 0.748 26 E HN 0.576 nan 8.360 nan 0.000 0.449 27 A N 0.662 123.526 122.820 0.073 0.000 1.940 27 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 27 A C 1.935 179.675 177.584 0.260 0.000 1.176 27 A CA 1.572 53.690 52.037 0.135 0.000 0.631 27 A CB -0.387 18.591 19.000 -0.036 0.000 0.814 27 A HN 0.342 nan 8.150 nan 0.000 0.446 28 Q N 0.467 120.377 119.800 0.183 0.000 2.320 28 Q HA 0.092 4.432 4.340 -0.000 0.000 0.201 28 Q C 0.464 176.536 176.000 0.119 0.000 0.910 28 Q CA 0.199 56.120 55.803 0.197 0.000 0.946 28 Q CB 0.126 28.955 28.738 0.150 0.000 1.062 28 Q HN 0.771 nan 8.270 nan 0.000 0.503 29 S N -0.591 115.170 115.700 0.101 0.000 2.584 29 S HA 0.049 4.519 4.470 -0.000 0.000 0.270 29 S C 1.326 175.962 174.600 0.061 0.000 1.346 29 S CA -0.057 58.184 58.200 0.068 0.000 1.018 29 S CB 1.419 64.654 63.200 0.059 0.000 0.899 29 S HN 0.276 nan 8.310 nan 0.000 0.542 30 S N 0.328 116.053 115.700 0.041 0.000 2.406 30 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 30 S C 0.756 175.373 174.600 0.029 0.000 1.020 30 S CA 0.917 59.134 58.200 0.029 0.000 0.965 30 S CB -0.897 62.315 63.200 0.019 0.000 0.798 30 S HN 0.880 nan 8.310 nan 0.000 0.488 31 D N 0.635 121.056 120.400 0.034 0.000 2.350 31 D HA 0.272 4.912 4.640 -0.000 0.000 0.213 31 D C 0.568 176.895 176.300 0.044 0.000 1.031 31 D CA -0.209 53.810 54.000 0.032 0.000 0.861 31 D CB -0.101 40.714 40.800 0.025 0.000 0.926 31 D HN 0.485 nan 8.370 nan 0.000 0.520 32 I N 0.890 121.499 120.570 0.064 0.000 2.638 32 I HA 0.103 4.273 4.170 -0.000 0.000 0.286 32 I C -0.494 175.687 176.117 0.107 0.000 1.088 32 I CA -0.960 60.392 61.300 0.087 0.000 1.397 32 I CB 0.893 38.961 38.000 0.113 0.000 1.414 32 I HN -0.104 nan 8.210 nan 0.000 0.566 33 L N 7.773 129.072 121.223 0.127 0.000 2.367 33 L HA 0.306 4.646 4.340 -0.000 0.000 0.275 33 L C -0.616 176.422 176.870 0.280 0.000 1.129 33 L CA 0.293 55.243 54.840 0.183 0.000 0.839 33 L CB 1.109 43.256 42.059 0.146 0.000 1.133 33 L HN 0.304 nan 8.230 nan 0.000 0.453 34 V N 5.097 125.183 119.914 0.287 0.000 2.555 34 V HA 0.402 4.522 4.120 -0.000 0.000 0.302 34 V C -0.880 175.351 176.094 0.228 0.000 1.038 34 V CA -0.760 61.684 62.300 0.240 0.000 0.887 34 V CB 1.854 33.675 31.823 -0.004 0.000 0.991 34 V HN 0.816 nan 8.190 nan 0.000 0.434 35 W N 5.120 126.402 121.300 -0.031 0.000 2.554 35 W HA 0.457 5.117 4.660 -0.000 0.000 0.324 35 W C -0.776 175.667 176.519 -0.128 0.000 1.018 35 W CA -0.808 56.348 57.345 -0.316 0.000 1.243 35 W CB 1.739 30.859 29.460 -0.566 0.000 1.345 35 W HN 0.656 nan 8.180 nan 0.000 0.441 36 N N 4.859 123.024 118.700 -0.891 0.000 2.411 36 N HA 0.210 4.950 4.740 -0.000 0.000 0.259 36 N C -0.236 174.851 175.510 -0.706 0.000 1.103 36 N CA 0.041 52.746 53.050 -0.575 0.000 0.954 36 N CB 0.672 38.884 38.487 -0.458 0.000 1.085 36 N HN 0.417 nan 8.380 nan 0.000 0.485 37 L N 2.054 123.173 121.223 -0.174 0.000 2.485 37 L HA 0.116 4.456 4.340 -0.000 0.000 0.275 37 L C 1.222 178.109 176.870 0.028 0.000 1.207 37 L CA -0.215 54.666 54.840 0.067 0.000 0.855 37 L CB 0.111 42.265 42.059 0.157 0.000 1.114 37 L HN 0.596 nan 8.230 nan 0.000 0.485 38 T N -0.420 114.217 114.554 0.139 0.000 2.849 38 T HA 0.239 4.589 4.350 -0.000 0.000 0.284 38 T C -1.635 173.149 174.700 0.140 0.000 1.004 38 T CA -1.736 60.436 62.100 0.121 0.000 1.021 38 T CB 1.138 70.124 68.868 0.196 0.000 1.013 38 T HN 0.433 nan 8.240 nan 0.000 0.527 39 P HA -0.143 nan 4.420 nan 0.000 0.217 39 P C 1.421 178.821 177.300 0.165 0.000 1.148 39 P CA 1.072 64.255 63.100 0.139 0.000 0.828 39 P CB 0.113 31.893 31.700 0.134 0.000 0.783 40 R N 0.155 120.776 120.500 0.202 0.000 2.090 40 R HA -0.059 4.281 4.340 -0.000 0.000 0.228 40 R C 2.436 178.856 176.300 0.201 0.000 1.110 40 R CA 1.118 57.322 56.100 0.172 0.000 0.973 40 R CB -0.331 30.033 30.300 0.108 0.000 0.869 40 R HN 0.152 nan 8.270 nan 0.000 0.440 41 Q N 0.085 120.018 119.800 0.222 0.000 2.291 41 Q HA -0.096 4.244 4.340 -0.000 0.000 0.205 41 Q C 2.021 178.184 176.000 0.273 0.000 0.970 41 Q CA 1.015 56.977 55.803 0.265 0.000 0.876 41 Q CB 0.095 28.961 28.738 0.213 0.000 0.935 41 Q HN 0.376 nan 8.270 nan 0.000 0.455 42 L N -0.678 120.663 121.223 0.197 0.000 2.072 42 L HA -0.196 4.144 4.340 -0.000 0.000 0.205 42 L C 2.339 179.295 176.870 0.143 0.000 1.079 42 L CA 0.640 55.572 54.840 0.153 0.000 0.752 42 L CB -0.289 41.834 42.059 0.108 0.000 0.906 42 L HN 0.375 nan 8.230 nan 0.000 0.436 43 C N -0.263 119.126 119.300 0.148 0.000 2.446 43 C HA -0.148 4.312 4.460 -0.000 0.000 0.277 43 C C 2.412 177.455 174.990 0.089 0.000 1.275 43 C CA 0.528 59.611 59.018 0.109 0.000 1.727 43 C CB -0.712 27.096 27.740 0.114 0.000 2.010 43 C HN 0.541 nan 8.230 nan 0.000 0.486 44 D N 0.505 121.025 120.400 0.200 0.000 2.097 44 D HA -0.074 4.566 4.640 -0.000 0.000 0.197 44 D C 1.913 178.271 176.300 0.095 0.000 0.984 44 D CA 0.881 55.043 54.000 0.270 0.000 0.826 44 D CB -0.487 40.604 40.800 0.484 0.000 0.973 44 D HN 0.441 nan 8.370 nan 0.000 0.460 45 I N 0.786 121.453 120.570 0.161 0.000 2.394 45 I HA -0.234 3.936 4.170 -0.000 0.000 0.251 45 I C 2.235 178.335 176.117 -0.029 0.000 1.136 45 I CA 1.140 62.477 61.300 0.063 0.000 1.425 45 I CB 0.108 38.240 38.000 0.219 0.000 1.079 45 I HN -0.013 nan 8.210 nan 0.000 0.425 46 E N 0.435 120.625 120.200 -0.016 0.000 2.072 46 E HA -0.225 4.125 4.350 -0.000 0.000 0.191 46 E C 2.213 178.725 176.600 -0.147 0.000 0.985 46 E CA 0.975 57.348 56.400 -0.046 0.000 0.801 46 E CB 0.092 29.801 29.700 0.015 0.000 0.750 46 E HN 0.365 nan 8.360 nan 0.000 0.452 47 L N 0.879 121.927 121.223 -0.291 0.000 2.141 47 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 47 L C 2.302 178.898 176.870 -0.456 0.000 1.094 47 L CA 1.241 55.748 54.840 -0.555 0.000 0.763 47 L CB -0.690 40.580 42.059 -1.315 0.000 0.908 47 L HN 0.343 nan 8.230 nan 0.000 0.437 48 I N -0.528 119.862 120.570 -0.301 0.000 2.193 48 I HA -0.304 3.866 4.170 -0.000 0.000 0.240 48 I C 2.435 178.481 176.117 -0.117 0.000 1.084 48 I CA 0.939 62.163 61.300 -0.127 0.000 1.365 48 I CB -0.243 37.656 38.000 -0.167 0.000 1.064 48 I HN 0.145 nan 8.210 nan 0.000 0.410 49 L N 1.456 122.610 121.223 -0.114 0.000 2.127 49 L HA -0.204 4.136 4.340 -0.000 0.000 0.211 49 L C 1.942 178.757 176.870 -0.092 0.000 1.089 49 L CA 1.354 56.142 54.840 -0.086 0.000 0.757 49 L CB -0.875 41.146 42.059 -0.063 0.000 0.899 49 L HN 0.512 nan 8.230 nan 0.000 0.434 50 N N -0.214 118.416 118.700 -0.116 0.000 2.336 50 N HA 0.041 4.781 4.740 -0.000 0.000 0.189 50 N C 1.206 176.613 175.510 -0.173 0.000 1.113 50 N CA 0.810 53.780 53.050 -0.133 0.000 0.858 50 N CB 0.578 38.987 38.487 -0.130 0.000 0.970 50 N HN 0.230 nan 8.380 nan 0.000 0.471 51 G N -1.507 107.208 108.800 -0.143 0.000 2.176 51 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.232 51 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.232 51 G C 1.050 175.878 174.900 -0.119 0.000 0.986 51 G CA 0.190 45.218 45.100 -0.121 0.000 0.643 51 G HN 0.648 nan 8.290 nan 0.000 0.522 52 G N 0.031 108.719 108.800 -0.186 0.000 2.432 52 G HA2 0.077 4.037 3.960 -0.000 0.000 0.219 52 G HA3 0.077 4.037 3.960 -0.000 0.000 0.219 52 G C 1.091 176.162 174.900 0.284 0.000 1.135 52 G CA 1.396 46.438 45.100 -0.096 0.000 0.767 52 G HN 0.428 nan 8.290 nan 0.000 0.550 53 F N 1.978 122.021 119.950 0.155 0.000 2.660 53 F HA 0.394 4.921 4.527 -0.000 0.000 0.297 53 F C 1.194 177.074 175.800 0.133 0.000 1.132 53 F CA -1.543 56.658 58.000 0.335 0.000 1.372 53 F CB -0.563 38.607 39.000 0.284 0.000 1.003 53 F HN -0.139 nan 8.300 nan 0.000 0.524 54 S N 3.367 119.230 115.700 0.271 0.000 2.558 54 S HA -0.010 4.460 4.470 -0.000 0.000 0.291 54 S C -1.191 173.545 174.600 0.226 0.000 1.306 54 S CA -0.494 57.792 58.200 0.144 0.000 1.056 54 S CB 0.472 63.741 63.200 0.116 0.000 0.836 54 S HN 0.158 nan 8.310 nan 0.000 0.504 55 P HA 0.092 nan 4.420 nan 0.000 0.249 55 P C -0.257 176.966 177.300 -0.128 0.000 1.241 55 P CA -0.018 63.060 63.100 -0.037 0.000 0.781 55 P CB 0.035 31.704 31.700 -0.051 0.000 1.088 56 L N 1.379 122.468 121.223 -0.224 0.000 2.485 56 L HA 0.074 4.414 4.340 -0.000 0.000 0.275 56 L C 1.637 178.431 176.870 -0.126 0.000 1.207 56 L CA 1.428 56.124 54.840 -0.239 0.000 0.855 56 L CB -0.035 41.836 42.059 -0.314 0.000 1.114 56 L HN 0.028 nan 8.230 nan 0.000 0.485 57 T N -1.469 113.011 114.554 -0.124 0.000 3.275 57 T HA 0.658 5.008 4.350 -0.000 0.000 0.298 57 T C 0.281 174.921 174.700 -0.099 0.000 0.988 57 T CA 0.097 62.142 62.100 -0.092 0.000 0.936 57 T CB 0.009 68.838 68.868 -0.064 0.000 1.159 57 T HN 0.845 nan 8.240 nan 0.000 0.519 58 G N 0.576 109.286 108.800 -0.150 0.000 2.340 58 G HA2 0.476 4.436 3.960 -0.000 0.000 0.299 58 G HA3 0.476 4.436 3.960 -0.000 0.000 0.299 58 G C -1.860 172.893 174.900 -0.245 0.000 1.291 58 G CA -1.059 43.944 45.100 -0.161 0.000 0.841 58 G HN 0.140 nan 8.290 nan 0.000 0.500 59 F N 0.649 120.609 119.950 0.016 0.000 2.399 59 F HA 0.507 5.034 4.527 -0.000 0.000 0.342 59 F C 1.241 177.045 175.800 0.006 0.000 1.106 59 F CA -0.511 57.493 58.000 0.006 0.000 1.196 59 F CB 1.112 40.103 39.000 -0.015 0.000 1.163 59 F HN 0.126 nan 8.300 nan 0.000 0.547 60 L N 3.867 125.196 121.223 0.177 0.000 2.499 60 L HA 0.063 4.403 4.340 -0.000 0.000 0.273 60 L C 0.557 177.569 176.870 0.237 0.000 1.195 60 L CA -0.145 54.782 54.840 0.145 0.000 0.882 60 L CB -0.119 42.027 42.059 0.146 0.000 1.133 60 L HN 0.730 nan 8.230 nan 0.000 0.483 61 N N 1.949 120.756 118.700 0.178 0.000 2.408 61 N HA 0.023 4.763 4.740 -0.000 0.000 0.260 61 N C 0.533 176.063 175.510 0.034 0.000 1.242 61 N CA -0.802 52.361 53.050 0.187 0.000 0.959 61 N CB 1.242 39.781 38.487 0.086 0.000 1.201 61 N HN 0.646 nan 8.380 nan 0.000 0.511 62 E N 0.330 120.277 120.200 -0.422 0.000 2.130 62 E HA -0.343 4.007 4.350 -0.000 0.000 0.196 62 E C 1.435 177.917 176.600 -0.196 0.000 0.998 62 E CA 1.663 57.594 56.400 -0.781 0.000 0.806 62 E CB -0.086 28.946 29.700 -1.113 0.000 0.738 62 E HN 0.682 nan 8.360 nan 0.000 0.459 63 N N 0.625 119.251 118.700 -0.124 0.000 2.106 63 N HA -0.162 4.578 4.740 -0.000 0.000 0.188 63 N C 1.424 176.921 175.510 -0.023 0.000 1.029 63 N CA 1.865 54.878 53.050 -0.062 0.000 0.848 63 N CB -0.137 38.320 38.487 -0.050 0.000 1.007 63 N HN 0.143 nan 8.380 nan 0.000 0.423 64 D N -1.090 119.314 120.400 0.006 0.000 2.144 64 D HA -0.149 4.491 4.640 -0.000 0.000 0.200 64 D C 1.599 177.934 176.300 0.058 0.000 0.978 64 D CA 0.659 54.666 54.000 0.011 0.000 0.833 64 D CB -0.354 40.441 40.800 -0.008 0.000 0.961 64 D HN 0.410 nan 8.370 nan 0.000 0.470 65 Y N 1.698 121.992 120.300 -0.009 0.000 2.145 65 Y HA -0.192 4.358 4.550 -0.000 0.000 0.286 65 Y C 2.391 178.301 175.900 0.015 0.000 1.145 65 Y CA 1.595 59.722 58.100 0.045 0.000 1.148 65 Y CB -0.353 38.209 38.460 0.169 0.000 0.981 65 Y HN -0.185 nan 8.280 nan 0.000 0.507 66 S N -0.467 115.128 115.700 -0.175 0.000 2.382 66 S HA -0.196 4.274 4.470 -0.000 0.000 0.228 66 S C 2.201 176.669 174.600 -0.220 0.000 1.027 66 S CA 1.362 59.391 58.200 -0.286 0.000 0.991 66 S CB -0.522 62.607 63.200 -0.119 0.000 0.823 66 S HN 0.540 nan 8.310 nan 0.000 0.469 67 S N 0.734 116.359 115.700 -0.125 0.000 2.368 67 S HA -0.061 4.409 4.470 -0.000 0.000 0.225 67 S C 1.968 176.512 174.600 -0.093 0.000 1.030 67 S CA 0.973 59.122 58.200 -0.084 0.000 0.999 67 S CB -0.271 62.902 63.200 -0.044 0.000 0.844 67 S HN 0.319 nan 8.310 nan 0.000 0.459 68 V N 1.224 121.078 119.914 -0.100 0.000 2.307 68 V HA -0.128 3.992 4.120 -0.000 0.000 0.245 68 V C 2.294 178.278 176.094 -0.183 0.000 1.045 68 V CA 1.406 63.657 62.300 -0.082 0.000 1.024 68 V CB -0.701 31.119 31.823 -0.004 0.000 0.651 68 V HN 0.316 nan 8.190 nan 0.000 0.449 69 V N 0.936 120.657 119.914 -0.322 0.000 2.231 69 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 69 V C 2.761 178.723 176.094 -0.220 0.000 1.054 69 V CA 2.885 64.973 62.300 -0.353 0.000 1.015 69 V CB -1.147 30.358 31.823 -0.530 0.000 0.638 69 V HN 0.823 nan 8.190 nan 0.000 0.444 70 T N -3.224 111.223 114.554 -0.178 0.000 3.009 70 T HA -0.052 4.298 4.350 -0.000 0.000 0.258 70 T C 1.251 175.911 174.700 -0.067 0.000 1.063 70 T CA 1.169 63.205 62.100 -0.108 0.000 1.139 70 T CB -0.089 68.726 68.868 -0.088 0.000 0.890 70 T HN 0.455 nan 8.240 nan 0.000 0.471 71 D N 0.450 120.813 120.400 -0.063 0.000 2.449 71 D HA 0.256 4.896 4.640 -0.000 0.000 0.210 71 D C 0.505 176.800 176.300 -0.008 0.000 1.094 71 D CA 0.206 54.193 54.000 -0.022 0.000 0.846 71 D CB 0.407 41.197 40.800 -0.016 0.000 1.003 71 D HN 0.295 nan 8.370 nan 0.000 0.504 72 S N 0.261 115.936 115.700 -0.042 0.000 3.586 72 S HA -0.199 4.271 4.470 -0.000 0.000 0.309 72 S C 0.209 174.786 174.600 -0.039 0.000 1.195 72 S CA 0.710 58.876 58.200 -0.057 0.000 0.895 72 S CB -0.806 62.378 63.200 -0.027 0.000 0.983 72 S HN 0.377 nan 8.310 nan 0.000 0.563 73 R N -0.845 119.656 120.500 0.001 0.000 2.774 73 R HA 0.645 4.985 4.340 -0.000 0.000 0.272 73 R C -0.443 175.883 176.300 0.043 0.000 1.000 73 R CA -0.966 55.157 56.100 0.039 0.000 0.906 73 R CB 1.064 31.377 30.300 0.021 0.000 1.227 73 R HN 0.119 nan 8.270 nan 0.000 0.468 74 L N 1.042 122.297 121.223 0.052 0.000 2.466 74 L HA 0.238 4.578 4.340 -0.000 0.000 0.257 74 L C 1.683 178.546 176.870 -0.012 0.000 1.189 74 L CA 0.068 54.907 54.840 -0.001 0.000 0.813 74 L CB 0.803 42.837 42.059 -0.041 0.000 1.118 74 L HN 0.902 nan 8.230 nan 0.000 0.471 75 A N 1.107 123.912 122.820 -0.024 0.000 1.927 75 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 75 A C 1.566 179.138 177.584 -0.019 0.000 1.185 75 A CA 2.093 54.116 52.037 -0.023 0.000 0.639 75 A CB -0.731 18.253 19.000 -0.027 0.000 0.820 75 A HN 0.948 nan 8.150 nan 0.000 0.451 76 D N -1.980 118.406 120.400 -0.023 0.000 2.352 76 D HA 0.270 4.909 4.640 -0.000 0.000 0.232 76 D C 1.144 177.436 176.300 -0.014 0.000 1.055 76 D CA 1.052 55.039 54.000 -0.021 0.000 0.891 76 D CB -0.713 40.069 40.800 -0.030 0.000 0.897 76 D HN 0.903 nan 8.370 nan 0.000 0.529 77 G N -0.663 108.133 108.800 -0.005 0.000 2.195 77 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.246 77 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.246 77 G C 0.488 175.397 174.900 0.015 0.000 0.984 77 G CA 0.249 45.352 45.100 0.005 0.000 0.633 77 G HN 0.467 nan 8.290 nan 0.000 0.525 78 T N 1.932 116.493 114.554 0.012 0.000 2.867 78 T HA 0.332 4.682 4.350 -0.000 0.000 0.297 78 T C 0.566 175.344 174.700 0.131 0.000 0.989 78 T CA 0.143 62.265 62.100 0.036 0.000 1.159 78 T CB 1.208 70.084 68.868 0.015 0.000 0.928 78 T HN 0.678 nan 8.240 nan 0.000 0.538 79 L N 5.926 127.247 121.223 0.163 0.000 2.597 79 L HA 0.221 4.561 4.340 -0.000 0.000 0.271 79 L C -0.732 176.297 176.870 0.266 0.000 1.157 79 L CA 0.339 55.250 54.840 0.118 0.000 0.928 79 L CB -0.447 41.622 42.059 0.017 0.000 1.216 79 L HN 0.694 nan 8.230 nan 0.000 0.481 80 W N 5.784 127.028 121.300 -0.094 0.000 3.216 80 W HA 0.175 4.835 4.660 -0.000 0.000 0.335 80 W C 0.156 176.558 176.519 -0.195 0.000 1.077 80 W CA 0.035 57.308 57.345 -0.120 0.000 1.252 80 W CB 2.068 31.481 29.460 -0.078 0.000 1.312 80 W HN 0.684 nan 8.180 nan 0.000 0.446 81 T N 1.248 115.470 114.554 -0.552 0.000 3.037 81 T HA 0.231 4.581 4.350 -0.000 0.000 0.251 81 T C 0.534 174.931 174.700 -0.504 0.000 1.079 81 T CA 0.378 62.227 62.100 -0.420 0.000 1.067 81 T CB 0.625 69.295 68.868 -0.331 0.000 0.948 81 T HN 0.131 nan 8.240 nan 0.000 0.496 82 I N 3.936 123.989 120.570 -0.860 0.000 2.389 82 I HA 0.434 4.604 4.170 -0.000 0.000 0.288 82 I C -2.620 173.255 176.117 -0.403 0.000 0.999 82 I CA -3.512 57.300 61.300 -0.814 0.000 1.129 82 I CB 1.515 38.517 38.000 -1.663 0.000 1.288 82 I HN -0.008 nan 8.210 nan 0.000 0.444 83 P HA 0.234 nan 4.420 nan 0.000 0.276 83 P C -0.803 176.526 177.300 0.048 0.000 1.235 83 P CA -0.178 62.970 63.100 0.080 0.000 0.772 83 P CB 1.207 33.050 31.700 0.238 0.000 0.871 84 I N 4.100 124.732 120.570 0.102 0.000 2.390 84 I HA 0.277 4.447 4.170 -0.000 0.000 0.283 84 I C 0.835 177.062 176.117 0.184 0.000 1.016 84 I CA -0.284 61.102 61.300 0.143 0.000 1.151 84 I CB 0.773 38.872 38.000 0.165 0.000 1.293 84 I HN 0.371 nan 8.210 nan 0.000 0.458 85 T N 3.291 117.888 114.554 0.071 0.000 2.916 85 T HA 0.627 4.977 4.350 -0.000 0.000 0.292 85 T C -0.626 173.903 174.700 -0.284 0.000 1.055 85 T CA -0.816 61.209 62.100 -0.125 0.000 1.009 85 T CB 2.409 70.776 68.868 -0.834 0.000 1.118 85 T HN 0.209 nan 8.240 nan 0.000 0.497 86 L N 3.679 124.577 121.223 -0.541 0.000 2.282 86 L HA 0.348 4.688 4.340 -0.000 0.000 0.287 86 L C -0.396 176.151 176.870 -0.539 0.000 1.075 86 L CA -0.405 53.921 54.840 -0.857 0.000 0.839 86 L CB -0.114 41.294 42.059 -1.086 0.000 1.219 86 L HN 0.761 nan 8.230 nan 0.000 0.434 87 D N 5.421 125.593 120.400 -0.379 0.000 2.280 87 D HA 0.379 5.019 4.640 -0.000 0.000 0.243 87 D C -0.064 176.099 176.300 -0.229 0.000 1.129 87 D CA -0.361 53.553 54.000 -0.143 0.000 0.848 87 D CB 1.889 42.717 40.800 0.046 0.000 1.107 87 D HN 0.317 nan 8.370 nan 0.000 0.471 88 V N -0.565 119.198 119.914 -0.251 0.000 3.164 88 V HA 0.610 4.730 4.120 -0.000 0.000 0.313 88 V C -0.775 175.348 176.094 0.048 0.000 1.188 88 V CA -1.102 60.972 62.300 -0.376 0.000 1.058 88 V CB 1.836 33.203 31.823 -0.761 0.000 1.110 88 V HN 0.613 nan 8.190 nan 0.000 0.453 89 D N -0.882 119.606 120.400 0.146 0.000 2.332 89 D HA 0.255 4.895 4.640 -0.000 0.000 0.252 89 D C 0.846 177.118 176.300 -0.048 0.000 1.050 89 D CA -0.041 54.063 54.000 0.173 0.000 0.970 89 D CB 1.504 42.423 40.800 0.198 0.000 1.141 89 D HN 0.877 nan 8.370 nan 0.000 0.485 90 E N 0.651 120.729 120.200 -0.203 0.000 2.086 90 E HA -0.334 4.016 4.350 -0.000 0.000 0.200 90 E C 1.872 178.285 176.600 -0.311 0.000 1.012 90 E CA 1.977 58.006 56.400 -0.618 0.000 0.812 90 E CB -0.354 29.196 29.700 -0.251 0.000 0.743 90 E HN 0.549 nan 8.360 nan 0.000 0.453 91 A N 0.334 123.100 122.820 -0.090 0.000 1.873 91 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 91 A C 2.115 179.695 177.584 -0.006 0.000 1.193 91 A CA 1.772 53.796 52.037 -0.022 0.000 0.629 91 A CB -1.071 17.963 19.000 0.057 0.000 0.826 91 A HN 0.557 nan 8.150 nan 0.000 0.447 92 F N 0.536 120.464 119.950 -0.037 0.000 2.163 92 F HA 0.087 4.614 4.527 -0.000 0.000 0.297 92 F C 2.569 178.305 175.800 -0.107 0.000 1.094 92 F CA 0.981 58.982 58.000 0.001 0.000 1.290 92 F CB -0.491 38.596 39.000 0.146 0.000 1.017 92 F HN 0.254 nan 8.300 nan 0.000 0.483 93 A N 0.513 123.228 122.820 -0.175 0.000 1.917 93 A HA -0.303 4.017 4.320 -0.000 0.000 0.219 93 A C 1.975 179.368 177.584 -0.318 0.000 1.182 93 A CA 2.285 54.147 52.037 -0.292 0.000 0.633 93 A CB -1.379 17.338 19.000 -0.473 0.000 0.819 93 A HN 0.635 nan 8.150 nan 0.000 0.448 94 N N -0.600 117.918 118.700 -0.305 0.000 2.443 94 N HA -0.138 4.602 4.740 -0.000 0.000 0.184 94 N C 1.430 176.812 175.510 -0.213 0.000 1.037 94 N CA 0.838 53.755 53.050 -0.222 0.000 0.896 94 N CB -0.109 38.272 38.487 -0.177 0.000 0.959 94 N HN 0.647 nan 8.380 nan 0.000 0.442 95 Q N 0.464 120.079 119.800 -0.308 0.000 2.403 95 Q HA 0.147 4.487 4.340 -0.000 0.000 0.203 95 Q C 0.101 175.922 176.000 -0.299 0.000 0.932 95 Q CA 0.326 55.948 55.803 -0.303 0.000 0.945 95 Q CB 0.240 28.749 28.738 -0.381 0.000 1.045 95 Q HN 0.512 nan 8.270 nan 0.000 0.511 96 I N -1.822 118.578 120.570 -0.284 0.000 2.892 96 I HA 0.588 4.758 4.170 -0.000 0.000 0.306 96 I C -0.804 175.249 176.117 -0.107 0.000 1.078 96 I CA -1.410 59.773 61.300 -0.195 0.000 1.032 96 I CB 2.157 40.028 38.000 -0.214 0.000 1.229 96 I HN -0.180 nan 8.210 nan 0.000 0.435 97 K N 1.604 121.967 120.400 -0.062 0.000 2.555 97 K HA 0.636 4.956 4.320 -0.000 0.000 0.279 97 K C -3.235 173.362 176.600 -0.006 0.000 0.986 97 K CA -1.762 54.508 56.287 -0.028 0.000 0.880 97 K CB 1.794 34.279 32.500 -0.026 0.000 1.474 97 K HN 0.248 nan 8.250 nan 0.000 0.433 98 P HA 0.010 nan 4.420 nan 0.000 0.265 98 P C -0.690 176.619 177.300 0.014 0.000 1.187 98 P CA 0.623 63.734 63.100 0.019 0.000 0.766 98 P CB 0.201 31.914 31.700 0.023 0.000 0.820 99 D N -1.926 118.485 120.400 0.020 0.000 2.505 99 D HA -0.104 4.536 4.640 -0.000 0.000 0.175 99 D C -0.191 176.121 176.300 0.020 0.000 0.932 99 D CA 1.252 55.263 54.000 0.018 0.000 1.006 99 D CB -1.950 38.857 40.800 0.012 0.000 1.060 99 D HN 0.356 nan 8.370 nan 0.000 0.471 100 T N 1.328 115.892 114.554 0.017 0.000 2.930 100 T HA 0.311 4.661 4.350 -0.000 0.000 0.306 100 T C 0.659 175.384 174.700 0.041 0.000 1.045 100 T CA 0.157 62.268 62.100 0.019 0.000 1.134 100 T CB 0.954 69.822 68.868 -0.001 0.000 0.961 100 T HN 0.031 nan 8.240 nan 0.000 0.545 101 R N 2.725 123.255 120.500 0.050 0.000 2.288 101 R HA 0.463 4.803 4.340 -0.000 0.000 0.326 101 R C 0.002 176.362 176.300 0.101 0.000 0.959 101 R CA -0.511 55.631 56.100 0.070 0.000 0.834 101 R CB 0.731 31.066 30.300 0.059 0.000 1.157 101 R HN 0.636 nan 8.270 nan 0.000 0.470 102 I N -0.613 120.038 120.570 0.135 0.000 2.525 102 I HA 0.720 4.890 4.170 -0.000 0.000 0.301 102 I C -0.278 175.962 176.117 0.205 0.000 0.992 102 I CA -1.035 60.386 61.300 0.201 0.000 1.162 102 I CB 2.072 40.244 38.000 0.286 0.000 1.332 102 I HN 0.452 nan 8.210 nan 0.000 0.458 103 A N 7.188 130.158 122.820 0.250 0.000 2.274 103 A HA 0.723 5.043 4.320 -0.000 0.000 0.309 103 A C -0.482 177.305 177.584 0.340 0.000 1.226 103 A CA -0.633 51.556 52.037 0.254 0.000 0.853 103 A CB 0.637 19.830 19.000 0.322 0.000 1.146 103 A HN 0.769 nan 8.150 nan 0.000 0.518 104 L N 2.797 124.159 121.223 0.232 0.000 2.272 104 L HA 0.548 4.888 4.340 -0.000 0.000 0.289 104 L C -0.880 176.089 176.870 0.165 0.000 1.032 104 L CA -0.241 54.759 54.840 0.266 0.000 0.810 104 L CB 0.841 43.038 42.059 0.229 0.000 1.205 104 L HN 0.638 nan 8.230 nan 0.000 0.422 105 F N 1.031 121.002 119.950 0.034 0.000 2.572 105 F HA 0.496 5.023 4.527 -0.000 0.000 0.342 105 F C 0.237 176.021 175.800 -0.027 0.000 1.064 105 F CA -0.603 57.394 58.000 -0.005 0.000 1.008 105 F CB 1.593 40.574 39.000 -0.033 0.000 1.303 105 F HN 0.369 nan 8.300 nan 0.000 0.492 106 Q N 0.989 120.900 119.800 0.185 0.000 2.309 106 Q HA 0.286 4.626 4.340 -0.000 0.000 0.270 106 Q C -1.304 174.747 176.000 0.085 0.000 1.023 106 Q CA -0.466 55.384 55.803 0.078 0.000 0.758 106 Q CB 1.047 29.793 28.738 0.013 0.000 1.247 106 Q HN 0.734 nan 8.270 nan 0.000 0.455 107 D N 3.279 123.698 120.400 0.032 0.000 3.012 107 D HA -0.200 4.440 4.640 -0.000 0.000 0.222 107 D C -0.699 175.606 176.300 0.008 0.000 1.167 107 D CA 1.598 55.606 54.000 0.013 0.000 0.854 107 D CB -0.724 40.095 40.800 0.031 0.000 1.107 107 D HN 0.969 nan 8.370 nan 0.000 0.421 108 D N -1.238 119.162 120.400 0.001 0.000 2.983 108 D HA -0.249 4.391 4.640 -0.000 0.000 0.225 108 D C 1.022 177.302 176.300 -0.033 0.000 1.174 108 D CA 1.658 55.598 54.000 -0.100 0.000 0.831 108 D CB -0.756 39.956 40.800 -0.147 0.000 1.104 108 D HN 0.709 nan 8.370 nan 0.000 0.421 109 E N -0.812 119.504 120.200 0.194 0.000 2.684 109 E HA 0.146 4.496 4.350 -0.000 0.000 0.204 109 E C 0.490 177.318 176.600 0.380 0.000 0.900 109 E CA -0.153 56.386 56.400 0.232 0.000 1.481 109 E CB 0.858 30.624 29.700 0.109 0.000 1.468 109 E HN 0.134 nan 8.360 nan 0.000 0.778 110 I N 5.211 125.940 120.570 0.264 0.000 2.301 110 I HA 0.257 4.427 4.170 -0.000 0.000 0.292 110 I C -2.295 173.685 176.117 -0.229 0.000 1.046 110 I CA -2.154 59.178 61.300 0.053 0.000 1.282 110 I CB 1.087 39.088 38.000 0.002 0.000 1.409 110 I HN -0.035 nan 8.210 nan 0.000 0.484 111 P HA 0.087 nan 4.420 nan 0.000 0.271 111 P C 0.211 177.242 177.300 -0.448 0.000 1.220 111 P CA 0.007 62.470 63.100 -1.061 0.000 0.768 111 P CB 1.813 32.999 31.700 -0.857 0.000 0.848 112 I N 1.824 122.192 120.570 -0.337 0.000 2.899 112 I HA 0.277 4.447 4.170 -0.000 0.000 0.257 112 I C 1.239 177.301 176.117 -0.091 0.000 1.115 112 I CA 0.465 61.679 61.300 -0.143 0.000 1.451 112 I CB -0.850 37.121 38.000 -0.049 0.000 1.251 112 I HN 0.386 nan 8.210 nan 0.000 0.456 113 A N 0.459 123.241 122.820 -0.063 0.000 2.586 113 A HA 0.654 4.974 4.320 -0.000 0.000 0.290 113 A C -1.458 176.140 177.584 0.022 0.000 1.086 113 A CA -0.405 51.626 52.037 -0.010 0.000 0.665 113 A CB 1.425 20.447 19.000 0.037 0.000 1.279 113 A HN -0.044 nan 8.150 nan 0.000 0.423 114 I N 1.848 122.441 120.570 0.037 0.000 2.378 114 I HA 0.367 4.537 4.170 -0.000 0.000 0.291 114 I C -0.674 175.494 176.117 0.085 0.000 0.992 114 I CA -0.450 60.889 61.300 0.065 0.000 1.154 114 I CB 1.413 39.441 38.000 0.047 0.000 1.315 114 I HN 0.603 nan 8.210 nan 0.000 0.448 115 L N 6.649 127.941 121.223 0.116 0.000 2.307 115 L HA 0.519 4.859 4.340 -0.000 0.000 0.284 115 L C -0.488 176.443 176.870 0.102 0.000 1.023 115 L CA -0.020 54.897 54.840 0.128 0.000 0.810 115 L CB 1.705 43.866 42.059 0.169 0.000 1.231 115 L HN 0.531 nan 8.230 nan 0.000 0.423 116 T N 4.761 119.365 114.554 0.084 0.000 2.770 116 T HA 0.328 4.678 4.350 -0.000 0.000 0.297 116 T C 0.116 174.857 174.700 0.068 0.000 0.997 116 T CA -0.285 61.855 62.100 0.066 0.000 0.949 116 T CB 0.988 69.885 68.868 0.048 0.000 0.941 116 T HN 0.421 nan 8.240 nan 0.000 0.457 117 V N 5.117 125.070 119.914 0.064 0.000 2.599 117 V HA 0.023 4.143 4.120 -0.000 0.000 0.300 117 V C 1.167 177.295 176.094 0.057 0.000 1.034 117 V CA 0.526 62.864 62.300 0.062 0.000 1.115 117 V CB 0.796 32.646 31.823 0.045 0.000 0.934 117 V HN 0.922 nan 8.190 nan 0.000 0.485 118 Q N 1.993 121.836 119.800 0.071 0.000 2.462 118 Q HA 0.166 4.506 4.340 -0.000 0.000 0.224 118 Q C -0.134 175.911 176.000 0.074 0.000 0.911 118 Q CA 0.571 56.412 55.803 0.064 0.000 0.925 118 Q CB 0.715 29.492 28.738 0.065 0.000 1.063 118 Q HN 1.027 nan 8.270 nan 0.000 0.572 119 D N -1.615 118.853 120.400 0.113 0.000 2.639 119 D HA 0.365 5.005 4.640 -0.000 0.000 0.271 119 D C -1.165 175.249 176.300 0.190 0.000 1.254 119 D CA -0.776 53.313 54.000 0.147 0.000 0.810 119 D CB 1.444 42.342 40.800 0.164 0.000 1.351 119 D HN -0.172 nan 8.370 nan 0.000 0.427 120 V N 0.994 121.026 119.914 0.197 0.000 2.524 120 V HA 0.623 4.743 4.120 -0.000 0.000 0.297 120 V C -1.264 174.965 176.094 0.225 0.000 1.035 120 V CA -0.704 61.676 62.300 0.134 0.000 0.867 120 V CB 0.807 32.660 31.823 0.050 0.000 1.004 120 V HN 0.694 nan 8.190 nan 0.000 0.426 121 Y N 1.599 121.930 120.300 0.053 0.000 2.638 121 Y HA 0.756 5.306 4.550 -0.000 0.000 0.339 121 Y C -0.522 175.313 175.900 -0.109 0.000 1.084 121 Y CA -1.552 56.548 58.100 0.000 0.000 1.068 121 Y CB 2.024 40.470 38.460 -0.023 0.000 1.294 121 Y HN 0.418 nan 8.280 nan 0.000 0.480 122 K N 4.088 124.438 120.400 -0.082 0.000 2.419 122 K HA 0.403 4.723 4.320 -0.000 0.000 0.244 122 K C -2.695 173.731 176.600 -0.290 0.000 1.045 122 K CA -2.125 53.909 56.287 -0.421 0.000 1.004 122 K CB 0.650 32.860 32.500 -0.484 0.000 1.376 122 K HN 0.585 nan 8.250 nan 0.000 0.460 123 P HA -0.024 nan 4.420 nan 0.000 0.269 123 P C -1.045 176.131 177.300 -0.207 0.000 1.215 123 P CA -0.190 62.757 63.100 -0.256 0.000 0.780 123 P CB 0.600 31.913 31.700 -0.647 0.000 0.898 124 N N 1.138 119.813 118.700 -0.042 0.000 2.415 124 N HA 0.046 4.786 4.740 -0.000 0.000 0.246 124 N C 1.056 176.553 175.510 -0.021 0.000 1.078 124 N CA -0.470 52.562 53.050 -0.030 0.000 0.942 124 N CB 0.268 38.767 38.487 0.020 0.000 1.140 124 N HN 0.178 nan 8.380 nan 0.000 0.501 125 K N 1.314 121.644 120.400 -0.117 0.000 2.360 125 K HA -0.081 4.239 4.320 -0.000 0.000 0.201 125 K C 1.003 177.612 176.600 0.014 0.000 1.046 125 K CA 1.118 57.270 56.287 -0.226 0.000 0.945 125 K CB 0.154 32.169 32.500 -0.808 0.000 0.750 125 K HN 0.568 nan 8.250 nan 0.000 0.464 126 T N 1.483 116.161 114.554 0.208 0.000 2.942 126 T HA 0.030 4.380 4.350 -0.000 0.000 0.265 126 T C 1.880 176.674 174.700 0.158 0.000 1.062 126 T CA 0.651 62.929 62.100 0.298 0.000 1.139 126 T CB -0.007 69.009 68.868 0.247 0.000 0.883 126 T HN 0.133 nan 8.240 nan 0.000 0.468 127 I N 1.103 121.729 120.570 0.093 0.000 2.202 127 I HA -0.121 4.049 4.170 -0.000 0.000 0.242 127 I C 2.743 178.872 176.117 0.019 0.000 1.091 127 I CA 1.348 62.674 61.300 0.043 0.000 1.368 127 I CB -0.400 37.610 38.000 0.017 0.000 1.058 127 I HN 0.302 nan 8.210 nan 0.000 0.410 128 E N 1.515 121.742 120.200 0.045 0.000 2.085 128 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 128 E C 2.259 178.866 176.600 0.011 0.000 0.994 128 E CA 1.495 57.906 56.400 0.017 0.000 0.801 128 E CB -0.022 29.792 29.700 0.190 0.000 0.743 128 E HN 0.466 nan 8.360 nan 0.000 0.453 129 A N 0.839 123.759 122.820 0.165 0.000 1.877 129 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 129 A C 1.951 179.632 177.584 0.163 0.000 1.186 129 A CA 1.829 54.043 52.037 0.294 0.000 0.620 129 A CB -0.469 18.784 19.000 0.421 0.000 0.822 129 A HN 0.348 nan 8.150 nan 0.000 0.443 130 E N -1.093 119.165 120.200 0.096 0.000 2.086 130 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 130 E C 2.386 178.977 176.600 -0.014 0.000 0.975 130 E CA 0.486 56.915 56.400 0.049 0.000 0.813 130 E CB -0.068 29.662 29.700 0.051 0.000 0.768 130 E HN 0.294 nan 8.360 nan 0.000 0.457 131 R N 0.435 120.901 120.500 -0.058 0.000 2.066 131 R HA -0.056 4.284 4.340 -0.000 0.000 0.232 131 R C 2.310 178.500 176.300 -0.183 0.000 1.131 131 R CA 0.937 56.975 56.100 -0.104 0.000 0.955 131 R CB -0.775 29.453 30.300 -0.121 0.000 0.851 131 R HN 0.143 nan 8.270 nan 0.000 0.432 132 V N -0.347 119.353 119.914 -0.355 0.000 2.599 132 V HA -0.024 4.096 4.120 -0.000 0.000 0.245 132 V C 1.377 177.130 176.094 -0.568 0.000 1.046 132 V CA 1.174 63.103 62.300 -0.617 0.000 1.065 132 V CB -0.323 30.790 31.823 -1.184 0.000 0.703 132 V HN 0.037 nan 8.190 nan 0.000 0.464 133 F N -0.354 119.540 119.950 -0.093 0.000 2.678 133 F HA 0.456 4.983 4.527 -0.000 0.000 0.305 133 F C 1.345 177.008 175.800 -0.229 0.000 1.090 133 F CA -0.629 57.225 58.000 -0.243 0.000 1.272 133 F CB -0.190 38.501 39.000 -0.514 0.000 1.060 133 F HN -0.042 nan 8.300 nan 0.000 0.576 134 R N -0.580 119.933 120.500 0.022 0.000 3.862 134 R HA -0.177 4.163 4.340 -0.000 0.000 0.398 134 R C 1.506 177.839 176.300 0.054 0.000 1.110 134 R CA 0.346 56.455 56.100 0.015 0.000 1.010 134 R CB -2.165 28.106 30.300 -0.049 0.000 1.613 134 R HN 0.530 nan 8.270 nan 0.000 0.530 135 G N 0.594 109.445 108.800 0.084 0.000 2.238 135 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.270 135 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.270 135 G C -0.006 174.974 174.900 0.133 0.000 0.977 135 G CA 0.652 45.821 45.100 0.114 0.000 0.639 135 G HN 0.528 nan 8.290 nan 0.000 0.544 136 D N 1.477 121.981 120.400 0.175 0.000 2.346 136 D HA 0.228 4.868 4.640 -0.000 0.000 0.260 136 D C 0.081 176.529 176.300 0.247 0.000 1.252 136 D CA -1.224 52.914 54.000 0.229 0.000 0.895 136 D CB 1.199 42.224 40.800 0.374 0.000 1.097 136 D HN 0.232 nan 8.370 nan 0.000 0.489 137 P HA -0.161 nan 4.420 nan 0.000 0.222 137 P C 0.466 177.868 177.300 0.170 0.000 1.142 137 P CA 1.056 64.233 63.100 0.129 0.000 0.788 137 P CB 0.355 32.081 31.700 0.043 0.000 0.767 138 E N -1.845 118.501 120.200 0.243 0.000 2.489 138 E HA -0.043 4.307 4.350 -0.000 0.000 0.193 138 E C 0.854 177.585 176.600 0.218 0.000 1.057 138 E CA -0.227 56.325 56.400 0.253 0.000 0.866 138 E CB -0.290 29.597 29.700 0.312 0.000 0.916 138 E HN 0.399 nan 8.360 nan 0.000 0.500 139 H N 1.567 120.663 119.070 0.043 0.000 2.929 139 H HA 0.008 4.564 4.556 -0.000 0.000 0.317 139 H C -1.824 173.400 175.328 -0.174 0.000 1.031 139 H CA -1.682 54.188 56.048 -0.297 0.000 1.466 139 H CB 1.245 30.879 29.762 -0.213 0.000 1.482 139 H HN -0.128 nan 8.280 nan 0.000 0.561 140 P HA -0.222 nan 4.420 nan 0.000 0.217 140 P C 1.121 178.457 177.300 0.060 0.000 1.158 140 P CA 2.545 65.620 63.100 -0.041 0.000 0.887 140 P CB 0.065 31.676 31.700 -0.148 0.000 0.792 141 A N -1.341 121.532 122.820 0.088 0.000 1.933 141 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 141 A C 2.216 179.626 177.584 -0.291 0.000 1.175 141 A CA 1.429 53.239 52.037 -0.377 0.000 0.628 141 A CB -1.487 16.737 19.000 -1.294 0.000 0.814 141 A HN 0.138 nan 8.150 nan 0.000 0.444 142 I N -1.391 119.133 120.570 -0.076 0.000 2.333 142 I HA -0.148 4.022 4.170 -0.000 0.000 0.246 142 I C 2.771 179.061 176.117 0.287 0.000 1.106 142 I CA 1.226 62.623 61.300 0.161 0.000 1.411 142 I CB -0.271 37.858 38.000 0.215 0.000 1.082 142 I HN 0.360 nan 8.210 nan 0.000 0.420 143 S N 0.130 115.959 115.700 0.215 0.000 2.370 143 S HA -0.280 4.190 4.470 -0.000 0.000 0.226 143 S C 2.133 176.857 174.600 0.206 0.000 1.033 143 S CA 1.609 59.928 58.200 0.199 0.000 1.011 143 S CB -0.390 62.895 63.200 0.142 0.000 0.852 143 S HN 0.485 nan 8.310 nan 0.000 0.457 144 Y N 1.071 121.415 120.300 0.072 0.000 2.163 144 Y HA -0.066 4.484 4.550 -0.000 0.000 0.288 144 Y C 2.111 178.054 175.900 0.071 0.000 1.136 144 Y CA 1.620 59.754 58.100 0.057 0.000 1.147 144 Y CB -0.424 38.045 38.460 0.015 0.000 0.987 144 Y HN 0.314 nan 8.280 nan 0.000 0.509 145 L N -0.442 120.980 121.223 0.332 0.000 2.043 145 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 145 L C 1.729 178.596 176.870 -0.005 0.000 1.075 145 L CA 2.005 56.956 54.840 0.185 0.000 0.752 145 L CB -0.908 41.220 42.059 0.115 0.000 0.891 145 L HN 0.283 nan 8.230 nan 0.000 0.432 146 F N -1.106 118.904 119.950 0.101 0.000 2.530 146 F HA 0.071 4.598 4.527 -0.000 0.000 0.292 146 F C 1.997 177.807 175.800 0.018 0.000 1.109 146 F CA 0.915 58.950 58.000 0.059 0.000 1.450 146 F CB -0.150 38.885 39.000 0.059 0.000 1.114 146 F HN 0.180 nan 8.300 nan 0.000 0.560 147 N N -1.200 117.594 118.700 0.157 0.000 2.254 147 N HA 0.072 4.812 4.740 -0.000 0.000 0.190 147 N C 0.843 176.311 175.510 -0.070 0.000 1.107 147 N CA 0.196 53.276 53.050 0.050 0.000 0.869 147 N CB 0.938 39.452 38.487 0.044 0.000 0.983 147 N HN 0.005 nan 8.380 nan 0.000 0.487 148 V N -0.433 119.358 119.914 -0.205 0.000 3.193 148 V HA 0.298 4.418 4.120 -0.000 0.000 0.237 148 V C 0.488 176.421 176.094 -0.269 0.000 1.447 148 V CA -0.123 61.962 62.300 -0.357 0.000 1.227 148 V CB 0.230 31.563 31.823 -0.816 0.000 1.040 148 V HN 0.116 nan 8.190 nan 0.000 0.458 149 A N 1.287 123.989 122.820 -0.196 0.000 2.425 149 A HA 0.604 4.924 4.320 -0.000 0.000 0.249 149 A C 0.917 178.553 177.584 0.088 0.000 1.084 149 A CA 0.604 52.688 52.037 0.079 0.000 0.781 149 A CB -0.064 19.098 19.000 0.270 0.000 1.019 149 A HN 0.516 nan 8.150 nan 0.000 0.490 150 G N 0.467 109.345 108.800 0.129 0.000 2.690 150 G HA2 0.284 4.244 3.960 -0.000 0.000 0.239 150 G HA3 0.284 4.244 3.960 -0.000 0.000 0.239 150 G C -0.015 174.933 174.900 0.080 0.000 1.233 150 G CA -0.100 45.076 45.100 0.127 0.000 0.847 150 G HN 0.683 nan 8.290 nan 0.000 0.588 151 D N -1.018 119.415 120.400 0.056 0.000 2.349 151 D HA 0.092 4.732 4.640 -0.000 0.000 0.215 151 D C -0.260 175.738 176.300 -0.502 0.000 1.016 151 D CA 0.770 54.651 54.000 -0.198 0.000 0.870 151 D CB 0.193 40.881 40.800 -0.188 0.000 0.917 151 D HN 0.335 nan 8.370 nan 0.000 0.524 152 Y N -0.331 119.862 120.300 -0.179 0.000 2.393 152 Y HA 0.361 4.911 4.550 -0.000 0.000 0.341 152 Y C -0.162 175.620 175.900 -0.197 0.000 0.988 152 Y CA -1.037 56.908 58.100 -0.258 0.000 1.078 152 Y CB 1.134 39.494 38.460 -0.168 0.000 1.203 152 Y HN -0.164 nan 8.280 nan 0.000 0.453 153 Y N 1.426 121.412 120.300 -0.523 0.000 2.420 153 Y HA 0.649 5.199 4.550 -0.000 0.000 0.334 153 Y C -0.515 175.022 175.900 -0.604 0.000 1.094 153 Y CA -1.423 56.276 58.100 -0.669 0.000 1.126 153 Y CB 1.968 39.803 38.460 -1.041 0.000 1.217 153 Y HN 0.152 nan 8.280 nan 0.000 0.462 154 V N 2.592 122.373 119.914 -0.223 0.000 2.349 154 V HA 0.373 4.493 4.120 -0.000 0.000 0.284 154 V C 0.307 176.414 176.094 0.021 0.000 1.014 154 V CA -0.754 61.485 62.300 -0.101 0.000 0.826 154 V CB 1.120 32.870 31.823 -0.122 0.000 1.009 154 V HN 0.955 nan 8.190 nan 0.000 0.431 155 G N 2.621 111.524 108.800 0.172 0.000 2.476 155 G HA2 0.709 4.669 3.960 -0.000 0.000 0.269 155 G HA3 0.709 4.669 3.960 -0.000 0.000 0.269 155 G C 0.095 175.088 174.900 0.155 0.000 1.195 155 G CA 0.213 45.443 45.100 0.215 0.000 0.843 155 G HN 1.296 nan 8.290 nan 0.000 0.545 156 G N -0.929 107.963 108.800 0.153 0.000 2.340 156 G HA2 0.545 4.505 3.960 -0.000 0.000 0.300 156 G HA3 0.545 4.505 3.960 -0.000 0.000 0.300 156 G C -0.464 174.499 174.900 0.105 0.000 1.488 156 G CA 0.030 45.202 45.100 0.120 0.000 0.878 156 G HN 1.438 nan 8.290 nan 0.000 0.618 157 S N -0.378 115.364 115.700 0.069 0.000 2.562 157 S HA 0.774 5.244 4.470 -0.000 0.000 0.275 157 S C -0.313 174.319 174.600 0.052 0.000 1.281 157 S CA -0.591 57.632 58.200 0.039 0.000 1.045 157 S CB 1.739 64.952 63.200 0.021 0.000 0.962 157 S HN 0.741 nan 8.310 nan 0.000 0.503 158 L N 1.575 122.813 121.223 0.025 0.000 2.334 158 L HA 0.590 4.930 4.340 -0.000 0.000 0.272 158 L C -0.062 176.814 176.870 0.011 0.000 1.020 158 L CA -0.221 54.638 54.840 0.033 0.000 0.812 158 L CB 1.525 43.586 42.059 0.003 0.000 1.264 158 L HN 0.893 nan 8.230 nan 0.000 0.439 159 E N 1.409 121.620 120.200 0.018 0.000 2.241 159 E HA 0.604 4.954 4.350 -0.000 0.000 0.263 159 E C -1.025 175.572 176.600 -0.005 0.000 0.882 159 E CA -0.813 55.588 56.400 0.002 0.000 0.769 159 E CB 1.794 31.499 29.700 0.008 0.000 1.185 159 E HN 0.711 nan 8.360 nan 0.000 0.415 160 A N 3.783 126.591 122.820 -0.019 0.000 2.440 160 A HA 0.248 4.568 4.320 -0.000 0.000 0.251 160 A C 0.482 178.045 177.584 -0.035 0.000 1.089 160 A CA 0.218 52.238 52.037 -0.029 0.000 0.779 160 A CB 0.136 19.115 19.000 -0.036 0.000 1.022 160 A HN 0.793 nan 8.150 nan 0.000 0.492 161 I N -0.052 120.489 120.570 -0.048 0.000 3.673 161 I HA 0.139 4.309 4.170 -0.000 0.000 0.281 161 I C 0.665 176.745 176.117 -0.062 0.000 1.182 161 I CA 0.472 61.735 61.300 -0.061 0.000 1.391 161 I CB 0.262 38.206 38.000 -0.093 0.000 1.383 161 I HN 0.883 nan 8.210 nan 0.000 0.456 162 Q N 0.754 120.515 119.800 -0.066 0.000 2.617 162 Q HA 0.371 4.711 4.340 -0.000 0.000 0.270 162 Q C -1.604 174.362 176.000 -0.058 0.000 0.967 162 Q CA -0.735 55.031 55.803 -0.062 0.000 0.887 162 Q CB 1.569 30.265 28.738 -0.070 0.000 1.516 162 Q HN 0.052 nan 8.270 nan 0.000 0.395 163 L N 1.772 122.966 121.223 -0.048 0.000 2.461 163 L HA 0.355 4.695 4.340 -0.000 0.000 0.272 163 L C -1.950 174.885 176.870 -0.058 0.000 1.197 163 L CA -1.726 53.093 54.840 -0.034 0.000 0.836 163 L CB -0.016 42.036 42.059 -0.012 0.000 1.105 163 L HN 0.507 nan 8.230 nan 0.000 0.477 164 P HA -0.064 nan 4.420 nan 0.000 0.265 164 P C -0.694 176.410 177.300 -0.328 0.000 1.187 164 P CA -0.073 62.934 63.100 -0.155 0.000 0.766 164 P CB 0.395 32.026 31.700 -0.114 0.000 0.820 165 Q N 2.409 121.980 119.800 -0.382 0.000 2.364 165 Q HA 0.153 4.493 4.340 -0.000 0.000 0.267 165 Q C -0.912 174.604 176.000 -0.807 0.000 0.999 165 Q CA 0.886 56.398 55.803 -0.486 0.000 0.886 165 Q CB 0.145 28.657 28.738 -0.378 0.000 1.243 165 Q HN 0.463 nan 8.270 nan 0.000 0.415 166 H N 2.030 120.852 119.070 -0.413 0.000 2.947 166 H HA 0.252 4.808 4.556 -0.000 0.000 0.354 166 H C -0.984 174.085 175.328 -0.433 0.000 1.085 166 H CA -0.474 55.396 56.048 -0.298 0.000 1.253 166 H CB 1.019 30.705 29.762 -0.125 0.000 1.757 166 H HN 0.705 nan 8.280 nan 0.000 0.523 167 Y N -0.355 120.001 120.300 0.095 0.000 2.462 167 Y HA 0.059 4.609 4.550 -0.000 0.000 0.253 167 Y C 0.229 176.108 175.900 -0.034 0.000 1.095 167 Y CA -0.485 57.628 58.100 0.022 0.000 1.283 167 Y CB 0.516 38.973 38.460 -0.005 0.000 1.138 167 Y HN 0.597 nan 8.280 nan 0.000 0.522 168 D N -1.210 119.225 120.400 0.058 0.000 2.210 168 D HA 0.077 4.717 4.640 -0.000 0.000 0.249 168 D C -0.394 175.750 176.300 -0.260 0.000 1.062 168 D CA -0.815 53.029 54.000 -0.260 0.000 0.891 168 D CB 0.348 40.941 40.800 -0.346 0.000 1.186 168 D HN 0.158 nan 8.370 nan 0.000 0.432 169 Y N -1.878 118.463 120.300 0.069 0.000 3.168 169 Y HA -0.171 4.379 4.550 -0.000 0.000 0.207 169 Y C -1.645 174.257 175.900 0.003 0.000 1.280 169 Y CA -0.071 58.041 58.100 0.021 0.000 1.235 169 Y CB -2.521 35.933 38.460 -0.010 0.000 1.370 169 Y HN 0.443 nan 8.280 nan 0.000 0.537 170 P HA -0.222 nan 4.420 nan 0.000 0.216 170 P C 1.815 179.147 177.300 0.054 0.000 1.154 170 P CA 2.505 65.638 63.100 0.055 0.000 0.865 170 P CB 0.049 31.773 31.700 0.040 0.000 0.789 171 G N -1.332 107.505 108.800 0.062 0.000 2.494 171 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.216 171 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.216 171 G C 1.363 176.289 174.900 0.043 0.000 1.140 171 G CA 0.086 45.212 45.100 0.043 0.000 0.801 171 G HN 0.225 nan 8.290 nan 0.000 0.536 172 L N -0.268 120.990 121.223 0.059 0.000 2.395 172 L HA 0.159 4.499 4.340 -0.000 0.000 0.218 172 L C 1.240 178.115 176.870 0.009 0.000 1.130 172 L CA 0.149 55.000 54.840 0.019 0.000 0.826 172 L CB 0.075 42.124 42.059 -0.017 0.000 0.941 172 L HN 0.025 nan 8.230 nan 0.000 0.451 173 R N 1.279 121.783 120.500 0.006 0.000 3.266 173 R HA 0.098 4.438 4.340 -0.000 0.000 0.224 173 R C -0.378 175.934 176.300 0.020 0.000 1.525 173 R CA -0.187 55.897 56.100 -0.027 0.000 1.364 173 R CB -0.132 30.109 30.300 -0.099 0.000 1.276 173 R HN -0.080 nan 8.270 nan 0.000 0.660 174 K N 1.468 121.904 120.400 0.060 0.000 2.382 174 K HA 0.048 4.368 4.320 -0.000 0.000 0.275 174 K C 0.781 177.465 176.600 0.139 0.000 1.009 174 K CA 0.027 56.355 56.287 0.067 0.000 0.970 174 K CB 0.570 33.098 32.500 0.047 0.000 0.934 174 K HN 0.412 nan 8.250 nan 0.000 0.479 175 T N -0.808 113.775 114.554 0.048 0.000 2.847 175 T HA 0.220 4.570 4.350 -0.000 0.000 0.279 175 T C -1.748 172.870 174.700 -0.136 0.000 0.984 175 T CA -1.808 60.289 62.100 -0.006 0.000 0.988 175 T CB 1.032 69.848 68.868 -0.086 0.000 1.040 175 T HN 0.125 nan 8.240 nan 0.000 0.528 176 P HA -0.081 nan 4.420 nan 0.000 0.216 176 P C 1.694 178.832 177.300 -0.270 0.000 1.153 176 P CA 1.729 64.495 63.100 -0.557 0.000 0.858 176 P CB -0.331 30.926 31.700 -0.738 0.000 0.789 177 A N -0.562 122.128 122.820 -0.216 0.000 1.902 177 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 177 A C 2.249 179.734 177.584 -0.165 0.000 1.181 177 A CA 1.735 53.676 52.037 -0.159 0.000 0.623 177 A CB -1.348 17.578 19.000 -0.124 0.000 0.818 177 A HN 0.198 nan 8.150 nan 0.000 0.443 178 Q N -0.666 119.040 119.800 -0.156 0.000 2.050 178 Q HA -0.066 4.274 4.340 -0.000 0.000 0.202 178 Q C 2.158 177.997 176.000 -0.268 0.000 0.980 178 Q CA 1.296 57.003 55.803 -0.159 0.000 0.840 178 Q CB -0.295 28.382 28.738 -0.101 0.000 0.898 178 Q HN 0.640 nan 8.270 nan 0.000 0.424 179 L N 0.494 121.523 121.223 -0.324 0.000 2.079 179 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 179 L C 2.423 178.746 176.870 -0.912 0.000 1.081 179 L CA 1.444 55.889 54.840 -0.658 0.000 0.752 179 L CB -0.170 41.563 42.059 -0.543 0.000 0.896 179 L HN 0.245 nan 8.230 nan 0.000 0.433 180 R N -0.523 119.680 120.500 -0.496 0.000 2.081 180 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 180 R C 2.219 178.375 176.300 -0.241 0.000 1.131 180 R CA 1.162 57.086 56.100 -0.293 0.000 0.960 180 R CB -0.275 29.948 30.300 -0.129 0.000 0.856 180 R HN 0.332 nan 8.270 nan 0.000 0.436 181 L N 0.679 121.762 121.223 -0.233 0.000 2.201 181 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 181 L C 2.286 179.018 176.870 -0.230 0.000 1.105 181 L CA 0.956 55.690 54.840 -0.176 0.000 0.775 181 L CB -0.285 41.690 42.059 -0.140 0.000 0.913 181 L HN 0.216 nan 8.230 nan 0.000 0.440 182 E N -0.110 119.862 120.200 -0.379 0.000 2.047 182 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 182 E C 2.190 178.528 176.600 -0.437 0.000 0.987 182 E CA 1.280 57.403 56.400 -0.463 0.000 0.799 182 E CB -0.181 29.055 29.700 -0.774 0.000 0.752 182 E HN 0.349 nan 8.360 nan 0.000 0.449 183 F N 1.547 121.238 119.950 -0.433 0.000 2.102 183 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 183 F C 2.684 178.327 175.800 -0.261 0.000 1.105 183 F CA 0.917 58.709 58.000 -0.347 0.000 1.239 183 F CB -1.232 37.721 39.000 -0.078 0.000 0.991 183 F HN 0.098 nan 8.300 nan 0.000 0.474 184 Q N 0.608 120.425 119.800 0.028 0.000 2.077 184 Q HA -0.226 4.114 4.340 -0.000 0.000 0.206 184 Q C 2.310 178.273 176.000 -0.062 0.000 0.989 184 Q CA 2.724 58.526 55.803 -0.001 0.000 0.853 184 Q CB -0.210 28.518 28.738 -0.017 0.000 0.907 184 Q HN 0.466 nan 8.270 nan 0.000 0.418 185 S N -0.344 115.284 115.700 -0.119 0.000 2.465 185 S HA -0.123 4.347 4.470 -0.000 0.000 0.241 185 S C 1.505 176.016 174.600 -0.149 0.000 1.000 185 S CA 1.018 59.147 58.200 -0.118 0.000 0.964 185 S CB -0.164 62.959 63.200 -0.128 0.000 0.763 185 S HN 0.375 nan 8.310 nan 0.000 0.512 186 R N 0.211 120.555 120.500 -0.261 0.000 2.362 186 R HA 0.291 4.631 4.340 -0.000 0.000 0.227 186 R C -0.001 176.236 176.300 -0.105 0.000 0.905 186 R CA 0.090 55.980 56.100 -0.351 0.000 1.067 186 R CB -0.039 29.637 30.300 -1.039 0.000 1.078 186 R HN 0.367 nan 8.270 nan 0.000 0.516 187 Q N -0.704 119.091 119.800 -0.009 0.000 2.487 187 Q HA -0.172 4.168 4.340 -0.000 0.000 0.279 187 Q C -1.428 174.750 176.000 0.297 0.000 1.228 187 Q CA 0.401 56.276 55.803 0.119 0.000 0.873 187 Q CB -0.958 27.847 28.738 0.111 0.000 1.260 187 Q HN 0.287 nan 8.270 nan 0.000 0.471 188 W N 1.150 122.451 121.300 0.001 0.000 2.357 188 W HA 0.259 4.919 4.660 -0.000 0.000 0.317 188 W C 0.607 177.091 176.519 -0.059 0.000 1.101 188 W CA -0.686 56.624 57.345 -0.058 0.000 1.380 188 W CB 0.280 29.661 29.460 -0.132 0.000 1.266 188 W HN 0.263 nan 8.180 nan 0.000 0.419 189 D N 1.002 121.484 120.400 0.137 0.000 2.379 189 D HA 0.048 4.688 4.640 -0.000 0.000 0.208 189 D C 0.220 176.537 176.300 0.029 0.000 1.065 189 D CA 0.203 54.251 54.000 0.080 0.000 0.848 189 D CB 0.242 41.082 40.800 0.067 0.000 0.949 189 D HN 0.186 nan 8.370 nan 0.000 0.509 190 R N 0.213 120.688 120.500 -0.041 0.000 2.483 190 R HA 0.654 4.994 4.340 -0.000 0.000 0.303 190 R C -1.602 174.562 176.300 -0.228 0.000 0.987 190 R CA -0.716 55.338 56.100 -0.077 0.000 0.881 190 R CB 2.814 33.059 30.300 -0.091 0.000 1.177 190 R HN -0.124 nan 8.270 nan 0.000 0.451 191 V N 3.607 123.405 119.914 -0.194 0.000 2.569 191 V HA 0.241 4.361 4.120 -0.000 0.000 0.301 191 V C -0.684 175.330 176.094 -0.134 0.000 1.044 191 V CA -0.861 61.244 62.300 -0.325 0.000 0.874 191 V CB 2.236 33.671 31.823 -0.647 0.000 1.002 191 V HN 0.504 nan 8.190 nan 0.000 0.424 192 V N 5.640 125.468 119.914 -0.143 0.000 2.407 192 V HA 0.857 4.977 4.120 -0.000 0.000 0.278 192 V C 0.531 176.676 176.094 0.085 0.000 1.037 192 V CA 0.002 62.314 62.300 0.021 0.000 0.900 192 V CB 1.371 33.178 31.823 -0.026 0.000 0.983 192 V HN 1.080 nan 8.190 nan 0.000 0.459 193 A N 6.518 129.470 122.820 0.221 0.000 2.306 193 A HA 0.753 5.073 4.320 -0.000 0.000 0.314 193 A C -0.955 176.843 177.584 0.357 0.000 1.164 193 A CA -0.465 51.748 52.037 0.292 0.000 0.822 193 A CB 0.767 19.985 19.000 0.363 0.000 1.130 193 A HN 1.018 nan 8.150 nan 0.000 0.496 194 F N 1.889 121.913 119.950 0.124 0.000 2.427 194 F HA 0.512 5.039 4.527 -0.000 0.000 0.348 194 F C 0.076 175.912 175.800 0.061 0.000 1.125 194 F CA -0.701 57.327 58.000 0.046 0.000 0.989 194 F CB 1.695 40.690 39.000 -0.007 0.000 1.165 194 F HN 0.687 nan 8.300 nan 0.000 0.442 195 Q N 4.231 123.790 119.800 -0.403 0.000 2.293 195 Q HA 0.583 4.923 4.340 -0.000 0.000 0.251 195 Q C -1.010 174.443 176.000 -0.913 0.000 0.930 195 Q CA 0.083 55.629 55.803 -0.429 0.000 0.893 195 Q CB 1.540 30.251 28.738 -0.044 0.000 1.215 195 Q HN 0.755 nan 8.270 nan 0.000 0.425 196 T N 2.417 116.598 114.554 -0.622 0.000 3.087 196 T HA 0.478 4.827 4.350 -0.000 0.000 0.351 196 T C -0.975 173.569 174.700 -0.260 0.000 1.520 196 T CA -0.466 61.334 62.100 -0.499 0.000 1.111 196 T CB 0.524 69.119 68.868 -0.455 0.000 1.353 196 T HN 0.855 nan 8.240 nan 0.000 0.481 197 R N 2.460 122.870 120.500 -0.149 0.000 2.531 197 R HA 0.450 4.790 4.340 -0.000 0.000 0.316 197 R C 0.268 176.569 176.300 0.001 0.000 0.955 197 R CA -0.582 55.486 56.100 -0.054 0.000 1.120 197 R CB 0.200 30.462 30.300 -0.063 0.000 1.361 197 R HN 0.402 nan 8.270 nan 0.000 0.534 198 N N 1.192 119.886 118.700 -0.010 0.000 2.545 198 N HA 0.439 5.179 4.740 -0.000 0.000 0.289 198 N C -2.832 172.640 175.510 -0.063 0.000 1.279 198 N CA -2.338 50.693 53.050 -0.031 0.000 0.824 198 N CB 2.136 40.597 38.487 -0.045 0.000 1.395 198 N HN -0.122 nan 8.380 nan 0.000 0.526 199 P HA 0.132 nan 4.420 nan 0.000 0.274 199 P C -1.139 175.866 177.300 -0.493 0.000 1.231 199 P CA 0.190 63.100 63.100 -0.317 0.000 0.790 199 P CB 0.784 32.311 31.700 -0.288 0.000 0.951 200 M N 2.297 121.673 119.600 -0.374 0.000 2.318 200 M HA 0.314 4.794 4.480 -0.000 0.000 0.347 200 M C 0.590 176.685 176.300 -0.340 0.000 1.175 200 M CA -0.278 54.810 55.300 -0.354 0.000 1.075 200 M CB 0.793 33.410 32.600 0.028 0.000 1.614 200 M HN 0.392 nan 8.290 nan 0.000 0.456 201 H N 0.303 119.570 119.070 0.328 0.000 2.995 201 H HA 0.409 4.965 4.556 -0.000 0.000 0.305 201 H C 0.450 175.658 175.328 -0.199 0.000 1.510 201 H CA -0.774 55.232 56.048 -0.071 0.000 1.376 201 H CB 0.784 30.245 29.762 -0.502 0.000 1.918 201 H HN 0.531 nan 8.280 nan 0.000 0.709 202 R N 0.544 120.834 120.500 -0.351 0.000 2.119 202 R HA -0.163 4.177 4.340 -0.000 0.000 0.246 202 R C 2.115 177.908 176.300 -0.845 0.000 1.146 202 R CA 1.976 57.735 56.100 -0.568 0.000 0.962 202 R CB -0.595 29.343 30.300 -0.605 0.000 0.863 202 R HN 0.671 nan 8.270 nan 0.000 0.442 203 A N 0.137 122.339 122.820 -1.029 0.000 1.883 203 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 203 A C 1.788 178.955 177.584 -0.694 0.000 1.186 203 A CA 1.778 53.216 52.037 -0.999 0.000 0.624 203 A CB -0.795 17.839 19.000 -0.610 0.000 0.822 203 A HN 0.441 nan 8.150 nan 0.000 0.444 204 H N -1.088 117.806 119.070 -0.293 0.000 2.387 204 H HA -0.078 4.478 4.556 -0.000 0.000 0.299 204 H C 2.227 177.311 175.328 -0.406 0.000 1.090 204 H CA 1.504 57.373 56.048 -0.298 0.000 1.332 204 H CB -0.258 29.416 29.762 -0.146 0.000 1.386 204 H HN 0.387 nan 8.280 nan 0.000 0.516 205 R N 1.549 121.917 120.500 -0.220 0.000 2.092 205 R HA -0.121 4.219 4.340 -0.000 0.000 0.231 205 R C 1.615 177.705 176.300 -0.350 0.000 1.119 205 R CA 1.182 57.106 56.100 -0.293 0.000 0.970 205 R CB 0.111 30.276 30.300 -0.224 0.000 0.864 205 R HN 0.229 nan 8.270 nan 0.000 0.440 206 E N 0.535 120.526 120.200 -0.348 0.000 2.112 206 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 206 E C 1.818 178.247 176.600 -0.284 0.000 0.979 206 E CA 0.985 57.218 56.400 -0.277 0.000 0.814 206 E CB -0.247 29.307 29.700 -0.244 0.000 0.762 206 E HN 0.351 nan 8.360 nan 0.000 0.460 207 L N -0.316 120.659 121.223 -0.413 0.000 2.217 207 L HA 0.020 4.360 4.340 -0.000 0.000 0.211 207 L C 1.937 178.527 176.870 -0.466 0.000 1.107 207 L CA 2.094 56.559 54.840 -0.625 0.000 0.783 207 L CB -1.538 39.998 42.059 -0.873 0.000 0.919 207 L HN 0.099 nan 8.230 nan 0.000 0.442 208 T N -3.061 111.268 114.554 -0.374 0.000 2.812 208 T HA -0.053 4.297 4.350 -0.000 0.000 0.264 208 T C 1.880 176.543 174.700 -0.062 0.000 1.042 208 T CA 1.325 63.285 62.100 -0.234 0.000 1.140 208 T CB -1.150 67.546 68.868 -0.286 0.000 0.870 208 T HN 0.166 nan 8.240 nan 0.000 0.445 209 V N 1.655 121.530 119.914 -0.065 0.000 2.427 209 V HA -0.078 4.042 4.120 -0.000 0.000 0.248 209 V C 2.940 179.025 176.094 -0.014 0.000 1.051 209 V CA 1.844 64.129 62.300 -0.026 0.000 1.048 209 V CB -0.783 30.984 31.823 -0.093 0.000 0.666 209 V HN 0.436 nan 8.190 nan 0.000 0.456 210 R N 0.069 120.563 120.500 -0.010 0.000 2.092 210 R HA -0.120 4.220 4.340 -0.000 0.000 0.231 210 R C 2.238 178.644 176.300 0.177 0.000 1.119 210 R CA 1.489 57.641 56.100 0.088 0.000 0.970 210 R CB -0.322 30.055 30.300 0.128 0.000 0.864 210 R HN 0.505 nan 8.270 nan 0.000 0.440 211 A N 0.401 123.345 122.820 0.206 0.000 1.929 211 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 211 A C 2.273 179.875 177.584 0.029 0.000 1.176 211 A CA 1.265 53.431 52.037 0.215 0.000 0.628 211 A CB -0.540 18.631 19.000 0.284 0.000 0.816 211 A HN 0.480 nan 8.150 nan 0.000 0.444 212 A N -0.112 122.700 122.820 -0.014 0.000 1.902 212 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 212 A C 2.262 179.789 177.584 -0.096 0.000 1.181 212 A CA 1.773 53.755 52.037 -0.091 0.000 0.623 212 A CB -0.474 18.476 19.000 -0.084 0.000 0.818 212 A HN 0.526 nan 8.150 nan 0.000 0.443 213 R N -0.855 119.617 120.500 -0.047 0.000 2.090 213 R HA -0.122 4.218 4.340 -0.000 0.000 0.228 213 R C 2.034 178.309 176.300 -0.041 0.000 1.110 213 R CA 1.519 57.594 56.100 -0.042 0.000 0.973 213 R CB -0.149 30.142 30.300 -0.016 0.000 0.869 213 R HN 0.504 nan 8.270 nan 0.000 0.440 214 E N 0.116 120.302 120.200 -0.023 0.000 2.028 214 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 214 E C 1.377 177.941 176.600 -0.060 0.000 0.988 214 E CA 1.719 58.101 56.400 -0.030 0.000 0.799 214 E CB -0.048 29.640 29.700 -0.020 0.000 0.755 214 E HN 0.419 nan 8.360 nan 0.000 0.447 215 A N -0.102 122.649 122.820 -0.116 0.000 2.251 215 A HA 0.109 4.429 4.320 -0.000 0.000 0.209 215 A C -0.076 177.367 177.584 -0.235 0.000 1.187 215 A CA 0.329 52.235 52.037 -0.217 0.000 0.823 215 A CB -0.564 18.118 19.000 -0.529 0.000 0.846 215 A HN 0.387 nan 8.150 nan 0.000 0.486 216 N N -1.223 117.378 118.700 -0.165 0.000 2.667 216 N HA -0.109 4.631 4.740 -0.000 0.000 0.263 216 N C -0.336 175.041 175.510 -0.220 0.000 1.038 216 N CA 0.721 53.681 53.050 -0.151 0.000 0.749 216 N CB -0.974 37.454 38.487 -0.098 0.000 0.892 216 N HN 0.835 nan 8.380 nan 0.000 0.546 217 A N -0.280 122.372 122.820 -0.280 0.000 2.556 217 A HA 0.707 5.027 4.320 -0.000 0.000 0.294 217 A C -0.279 177.054 177.584 -0.418 0.000 1.091 217 A CA -0.849 50.974 52.037 -0.357 0.000 0.704 217 A CB 1.387 20.126 19.000 -0.435 0.000 1.300 217 A HN 0.004 nan 8.150 nan 0.000 0.406 218 K N 0.120 120.147 120.400 -0.622 0.000 2.180 218 K HA 0.462 4.782 4.320 -0.000 0.000 0.251 218 K C -0.356 175.912 176.600 -0.555 0.000 1.014 218 K CA -0.209 55.559 56.287 -0.865 0.000 0.913 218 K CB 1.053 32.358 32.500 -1.992 0.000 1.008 218 K HN 0.425 nan 8.250 nan 0.000 0.490 219 V N 2.712 122.367 119.914 -0.432 0.000 2.427 219 V HA 0.260 4.380 4.120 -0.000 0.000 0.286 219 V C -0.393 175.651 176.094 -0.084 0.000 1.034 219 V CA -0.936 61.234 62.300 -0.217 0.000 0.893 219 V CB 1.353 33.064 31.823 -0.187 0.000 0.982 219 V HN 0.484 nan 8.190 nan 0.000 0.452 220 L N 6.707 127.932 121.223 0.004 0.000 2.316 220 L HA 0.629 4.969 4.340 -0.000 0.000 0.280 220 L C -0.669 176.279 176.870 0.131 0.000 1.006 220 L CA -0.054 54.870 54.840 0.141 0.000 0.836 220 L CB 1.093 43.257 42.059 0.175 0.000 1.221 220 L HN 0.480 nan 8.230 nan 0.000 0.418 221 I N 5.184 125.802 120.570 0.081 0.000 2.363 221 I HA 0.185 4.355 4.170 -0.000 0.000 0.292 221 I C 0.150 176.306 176.117 0.065 0.000 1.075 221 I CA 0.402 61.741 61.300 0.064 0.000 1.333 221 I CB 0.173 38.125 38.000 -0.080 0.000 1.415 221 I HN 0.565 nan 8.210 nan 0.000 0.502 222 H N 7.559 126.574 119.070 -0.091 0.000 2.340 222 H HA 0.320 4.876 4.556 -0.000 0.000 0.233 222 H C -2.386 172.744 175.328 -0.329 0.000 1.435 222 H CA -2.085 53.849 56.048 -0.190 0.000 1.389 222 H CB 0.750 30.428 29.762 -0.140 0.000 1.491 222 H HN 0.361 nan 8.280 nan 0.000 0.518 223 P HA -0.018 nan 4.420 nan 0.000 0.275 223 P C 0.016 177.061 177.300 -0.425 0.000 1.228 223 P CA -0.196 62.597 63.100 -0.511 0.000 0.786 223 P CB 2.234 33.430 31.700 -0.841 0.000 0.927 224 V N 3.879 123.584 119.914 -0.348 0.000 2.530 224 V HA 0.067 4.187 4.120 -0.000 0.000 0.282 224 V C 1.489 177.465 176.094 -0.196 0.000 1.048 224 V CA 0.170 62.288 62.300 -0.304 0.000 0.997 224 V CB 1.113 32.790 31.823 -0.244 0.000 0.987 224 V HN 0.546 nan 8.190 nan 0.000 0.477 225 V N 1.648 121.418 119.914 -0.239 0.000 3.252 225 V HA 0.569 4.689 4.120 -0.000 0.000 0.320 225 V C 0.783 176.714 176.094 -0.271 0.000 1.459 225 V CA 0.576 62.711 62.300 -0.275 0.000 1.095 225 V CB -0.026 31.540 31.823 -0.428 0.000 0.997 225 V HN 0.754 nan 8.190 nan 0.000 0.469 226 G N 1.014 109.725 108.800 -0.149 0.000 2.714 226 G HA2 0.559 4.519 3.960 -0.000 0.000 0.197 226 G HA3 0.559 4.519 3.960 -0.000 0.000 0.197 226 G C -0.161 174.759 174.900 0.032 0.000 1.449 226 G CA -1.024 44.046 45.100 -0.051 0.000 1.065 226 G HN 0.357 nan 8.290 nan 0.000 0.575 227 L N 0.721 121.981 121.223 0.061 0.000 2.371 227 L HA 0.438 4.778 4.340 -0.000 0.000 0.272 227 L C 1.117 178.019 176.870 0.053 0.000 1.124 227 L CA -0.468 54.418 54.840 0.077 0.000 0.816 227 L CB 1.103 43.212 42.059 0.083 0.000 1.129 227 L HN 0.786 nan 8.230 nan 0.000 0.448 228 T N -1.027 113.558 114.554 0.052 0.000 2.511 228 T HA 0.281 4.631 4.350 -0.000 0.000 0.209 228 T C -0.288 174.431 174.700 0.031 0.000 0.805 228 T CA -0.776 61.344 62.100 0.034 0.000 1.241 228 T CB 0.906 69.786 68.868 0.020 0.000 1.785 228 T HN 0.465 nan 8.240 nan 0.000 0.492 229 K N 2.293 122.705 120.400 0.020 0.000 2.234 229 K HA 0.438 4.758 4.320 -0.000 0.000 0.282 229 K C -2.644 173.973 176.600 0.028 0.000 1.039 229 K CA -2.127 54.167 56.287 0.012 0.000 0.928 229 K CB 0.497 32.995 32.500 -0.003 0.000 1.039 229 K HN 0.208 nan 8.250 nan 0.000 0.470 230 P HA -0.019 nan 4.420 nan 0.000 0.262 230 P C 0.152 177.475 177.300 0.039 0.000 1.182 230 P CA 0.922 64.049 63.100 0.046 0.000 0.761 230 P CB 0.614 32.346 31.700 0.054 0.000 0.795 231 G N 1.591 110.413 108.800 0.036 0.000 2.176 231 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.253 231 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.253 231 G C 0.128 175.046 174.900 0.029 0.000 0.979 231 G CA -0.279 44.841 45.100 0.034 0.000 0.641 231 G HN 0.480 nan 8.290 nan 0.000 0.530 232 D N 0.133 120.548 120.400 0.026 0.000 2.360 232 D HA 0.395 5.035 4.640 -0.000 0.000 0.242 232 D C 1.458 177.764 176.300 0.010 0.000 1.184 232 D CA -0.238 53.774 54.000 0.020 0.000 0.930 232 D CB 0.486 41.297 40.800 0.018 0.000 1.161 232 D HN 0.298 nan 8.370 nan 0.000 0.447 233 I N 1.825 122.396 120.570 0.003 0.000 2.556 233 I HA -0.033 4.137 4.170 -0.000 0.000 0.284 233 I C 1.134 177.233 176.117 -0.029 0.000 1.114 233 I CA -0.459 60.834 61.300 -0.012 0.000 1.418 233 I CB 0.297 38.284 38.000 -0.021 0.000 1.394 233 I HN 0.358 nan 8.210 nan 0.000 0.552 234 D N 6.698 127.073 120.400 -0.040 0.000 2.443 234 D HA -0.159 4.481 4.640 -0.000 0.000 0.234 234 D C 1.207 177.442 176.300 -0.108 0.000 1.172 234 D CA 0.097 54.043 54.000 -0.091 0.000 0.878 234 D CB 0.547 41.305 40.800 -0.070 0.000 1.204 234 D HN 0.739 nan 8.370 nan 0.000 0.453 235 H N 1.280 120.282 119.070 -0.113 0.000 2.457 235 H HA -0.131 4.425 4.556 -0.000 0.000 0.294 235 H C 0.966 176.167 175.328 -0.212 0.000 1.064 235 H CA 1.257 57.193 56.048 -0.187 0.000 1.330 235 H CB -0.507 29.125 29.762 -0.217 0.000 1.395 235 H HN 0.574 nan 8.280 nan 0.000 0.541 236 H N 1.068 120.212 119.070 0.123 0.000 2.357 236 H HA -0.041 4.515 4.556 -0.000 0.000 0.301 236 H C 2.248 177.618 175.328 0.070 0.000 1.082 236 H CA 1.971 58.151 56.048 0.220 0.000 1.342 236 H CB -0.167 29.683 29.762 0.146 0.000 1.389 236 H HN 0.283 nan 8.280 nan 0.000 0.511 237 T N 0.690 115.296 114.554 0.088 0.000 2.746 237 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 237 T C 1.946 176.566 174.700 -0.134 0.000 1.039 237 T CA 1.171 63.265 62.100 -0.009 0.000 1.142 237 T CB -0.073 68.780 68.868 -0.025 0.000 0.866 237 T HN 0.329 nan 8.240 nan 0.000 0.444 238 R N 0.294 120.669 120.500 -0.209 0.000 2.075 238 R HA -0.017 4.323 4.340 -0.000 0.000 0.232 238 R C 2.518 178.361 176.300 -0.762 0.000 1.126 238 R CA 0.905 56.680 56.100 -0.541 0.000 0.963 238 R CB -0.697 29.340 30.300 -0.438 0.000 0.858 238 R HN 0.236 nan 8.270 nan 0.000 0.435 239 V N 1.159 120.894 119.914 -0.298 0.000 2.332 239 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 239 V C 2.380 178.390 176.094 -0.139 0.000 1.055 239 V CA 1.734 63.938 62.300 -0.160 0.000 1.038 239 V CB -0.478 31.134 31.823 -0.351 0.000 0.651 239 V HN 0.318 nan 8.190 nan 0.000 0.450 240 R N -0.631 119.810 120.500 -0.099 0.000 2.073 240 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 240 R C 2.273 178.505 176.300 -0.114 0.000 1.134 240 R CA 1.500 57.568 56.100 -0.054 0.000 0.952 240 R CB -0.628 29.665 30.300 -0.012 0.000 0.850 240 R HN 0.396 nan 8.270 nan 0.000 0.433 241 V N 0.424 120.201 119.914 -0.229 0.000 2.343 241 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 241 V C 1.917 177.906 176.094 -0.176 0.000 1.051 241 V CA 1.766 63.925 62.300 -0.235 0.000 1.036 241 V CB -0.565 31.052 31.823 -0.344 0.000 0.654 241 V HN 0.338 nan 8.190 nan 0.000 0.451 242 Y N 0.054 120.309 120.300 -0.076 0.000 2.114 242 Y HA -0.285 4.265 4.550 -0.000 0.000 0.284 242 Y C 2.762 178.613 175.900 -0.082 0.000 1.143 242 Y CA 1.518 59.569 58.100 -0.081 0.000 1.135 242 Y CB -0.370 38.028 38.460 -0.105 0.000 0.980 242 Y HN 0.219 nan 8.280 nan 0.000 0.499 243 Q N -0.187 119.648 119.800 0.057 0.000 2.291 243 Q HA -0.232 4.108 4.340 -0.000 0.000 0.206 243 Q C 1.857 177.848 176.000 -0.015 0.000 0.976 243 Q CA 1.496 57.299 55.803 0.000 0.000 0.875 243 Q CB -0.058 28.673 28.738 -0.012 0.000 0.927 243 Q HN 0.413 nan 8.270 nan 0.000 0.450 244 E N 1.093 121.279 120.200 -0.022 0.000 2.060 244 E HA -0.049 4.301 4.350 -0.000 0.000 0.189 244 E C 1.555 178.109 176.600 -0.077 0.000 0.974 244 E CA 0.551 56.924 56.400 -0.045 0.000 0.808 244 E CB -0.117 29.557 29.700 -0.045 0.000 0.768 244 E HN 0.303 nan 8.360 nan 0.000 0.453 245 I N 0.376 120.911 120.570 -0.059 0.000 2.676 245 I HA -0.084 4.086 4.170 -0.000 0.000 0.259 245 I C 1.985 178.133 176.117 0.051 0.000 1.194 245 I CA 0.490 61.728 61.300 -0.104 0.000 1.473 245 I CB 0.053 38.040 38.000 -0.021 0.000 1.096 245 I HN 0.224 nan 8.210 nan 0.000 0.443 246 I N 0.728 121.339 120.570 0.067 0.000 2.756 246 I HA -0.265 3.905 4.170 -0.000 0.000 0.262 246 I C 1.783 177.969 176.117 0.114 0.000 1.225 246 I CA 1.239 62.578 61.300 0.066 0.000 1.472 246 I CB -0.078 37.871 38.000 -0.085 0.000 1.094 246 I HN 0.152 nan 8.210 nan 0.000 0.454 247 K N 0.093 120.510 120.400 0.028 0.000 2.459 247 K HA 0.059 4.379 4.320 -0.000 0.000 0.193 247 K C 1.237 177.818 176.600 -0.032 0.000 1.030 247 K CA 0.196 56.481 56.287 -0.003 0.000 1.026 247 K CB 0.226 32.702 32.500 -0.040 0.000 0.809 247 K HN 0.139 nan 8.250 nan 0.000 0.504 248 R N 0.259 120.701 120.500 -0.096 0.000 2.334 248 R HA 0.131 4.471 4.340 -0.000 0.000 0.220 248 R C -0.274 175.911 176.300 -0.192 0.000 0.917 248 R CA 0.158 56.115 56.100 -0.238 0.000 1.073 248 R CB -0.161 29.748 30.300 -0.650 0.000 1.056 248 R HN 0.138 nan 8.270 nan 0.000 0.506 249 Y N 1.623 121.859 120.300 -0.107 0.000 2.419 249 Y HA 0.323 4.873 4.550 -0.000 0.000 0.328 249 Y C -1.627 174.248 175.900 -0.041 0.000 1.162 249 Y CA -2.795 55.263 58.100 -0.069 0.000 1.174 249 Y CB 0.540 38.961 38.460 -0.064 0.000 1.228 249 Y HN -0.059 nan 8.280 nan 0.000 0.473 250 P HA 0.007 nan 4.420 nan 0.000 0.268 250 P C -1.070 176.283 177.300 0.089 0.000 1.205 250 P CA -0.189 62.954 63.100 0.072 0.000 0.771 250 P CB 0.512 32.240 31.700 0.046 0.000 0.858 251 N N 1.421 120.162 118.700 0.068 0.000 2.357 251 N HA 0.241 4.981 4.740 -0.000 0.000 0.257 251 N C 1.570 177.136 175.510 0.092 0.000 1.250 251 N CA 1.607 54.700 53.050 0.072 0.000 0.862 251 N CB -0.505 38.014 38.487 0.054 0.000 1.066 251 N HN 0.781 nan 8.380 nan 0.000 0.468 252 G N 0.983 109.858 108.800 0.126 0.000 2.159 252 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.256 252 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.256 252 G C 0.562 175.594 174.900 0.219 0.000 0.977 252 G CA 0.282 45.501 45.100 0.199 0.000 0.652 252 G HN 0.612 nan 8.290 nan 0.000 0.531 253 I N -0.007 120.633 120.570 0.117 0.000 3.526 253 I HA 0.631 4.801 4.170 -0.000 0.000 0.294 253 I C 1.321 177.382 176.117 -0.093 0.000 1.229 253 I CA 0.995 62.283 61.300 -0.021 0.000 1.408 253 I CB 0.217 38.217 38.000 -0.000 0.000 1.127 253 I HN 0.413 nan 8.210 nan 0.000 0.439 254 A N -0.015 122.811 122.820 0.009 0.000 2.384 254 A HA 0.625 4.945 4.320 -0.000 0.000 0.312 254 A C -1.537 176.190 177.584 0.238 0.000 1.113 254 A CA -0.373 51.633 52.037 -0.053 0.000 0.779 254 A CB 1.108 19.790 19.000 -0.531 0.000 1.307 254 A HN 0.176 nan 8.150 nan 0.000 0.436 255 F N 0.845 120.862 119.950 0.111 0.000 2.569 255 F HA 0.616 5.143 4.527 -0.000 0.000 0.312 255 F C -1.341 174.485 175.800 0.043 0.000 1.109 255 F CA -0.869 57.227 58.000 0.159 0.000 0.919 255 F CB 1.844 41.064 39.000 0.367 0.000 1.211 255 F HN 0.556 nan 8.300 nan 0.000 0.446 256 L N 4.847 125.889 121.223 -0.302 0.000 2.307 256 L HA 0.739 5.079 4.340 -0.000 0.000 0.284 256 L C -0.957 175.864 176.870 -0.082 0.000 1.023 256 L CA 0.059 54.808 54.840 -0.153 0.000 0.810 256 L CB 1.502 43.430 42.059 -0.218 0.000 1.231 256 L HN 0.541 nan 8.230 nan 0.000 0.423 257 S N 4.574 120.331 115.700 0.095 0.000 2.548 257 S HA 0.688 5.158 4.470 -0.000 0.000 0.276 257 S C -1.097 173.545 174.600 0.070 0.000 1.129 257 S CA -0.699 57.588 58.200 0.145 0.000 0.931 257 S CB 0.889 64.235 63.200 0.243 0.000 1.068 257 S HN 0.605 nan 8.310 nan 0.000 0.480 258 L N 3.722 124.920 121.223 -0.042 0.000 2.312 258 L HA 0.592 4.932 4.340 -0.000 0.000 0.281 258 L C -0.682 176.049 176.870 -0.232 0.000 1.070 258 L CA -0.873 53.862 54.840 -0.176 0.000 0.805 258 L CB 1.195 43.119 42.059 -0.225 0.000 1.174 258 L HN 0.492 nan 8.230 nan 0.000 0.434 259 L N 6.522 127.495 121.223 -0.416 0.000 2.316 259 L HA 0.471 4.811 4.340 -0.000 0.000 0.280 259 L C -2.112 174.521 176.870 -0.395 0.000 1.006 259 L CA -1.529 52.983 54.840 -0.547 0.000 0.836 259 L CB 1.466 42.917 42.059 -1.012 0.000 1.221 259 L HN 0.250 nan 8.230 nan 0.000 0.418 260 P HA 0.054 nan 4.420 nan 0.000 0.235 260 P C -0.266 176.935 177.300 -0.164 0.000 1.725 260 P CA -0.228 62.732 63.100 -0.234 0.000 0.894 260 P CB 0.074 31.643 31.700 -0.218 0.000 1.704 261 L N 0.691 121.789 121.223 -0.210 0.000 2.418 261 L HA 0.538 4.878 4.340 -0.000 0.000 0.265 261 L C -0.056 176.801 176.870 -0.022 0.000 1.143 261 L CA -0.435 54.322 54.840 -0.138 0.000 0.809 261 L CB 0.824 42.720 42.059 -0.272 0.000 1.124 261 L HN 0.040 nan 8.230 nan 0.000 0.456 262 A N 6.292 129.185 122.820 0.122 0.000 2.273 262 A HA 0.551 4.871 4.320 -0.000 0.000 0.320 262 A C -0.064 177.671 177.584 0.252 0.000 1.358 262 A CA -0.660 51.467 52.037 0.149 0.000 0.910 262 A CB -0.116 18.980 19.000 0.161 0.000 1.159 262 A HN 0.825 nan 8.150 nan 0.000 0.526 263 M N 0.941 120.649 119.600 0.179 0.000 2.207 263 M HA 0.235 4.715 4.480 -0.000 0.000 0.311 263 M C 1.011 177.443 176.300 0.219 0.000 1.127 263 M CA 0.311 55.777 55.300 0.277 0.000 1.181 263 M CB 0.480 33.185 32.600 0.175 0.000 1.409 263 M HN 0.654 nan 8.290 nan 0.000 0.461 264 R N 0.430 121.081 120.500 0.251 0.000 2.535 264 R HA 0.308 4.648 4.340 -0.000 0.000 0.323 264 R C -0.601 175.756 176.300 0.096 0.000 0.979 264 R CA 0.048 56.198 56.100 0.084 0.000 1.120 264 R CB 0.352 30.712 30.300 0.099 0.000 1.306 264 R HN 0.645 nan 8.270 nan 0.000 0.540 265 M N 0.155 119.817 119.600 0.103 0.000 2.169 265 M HA -0.206 4.274 4.480 -0.000 0.000 0.196 265 M C 0.137 176.514 176.300 0.128 0.000 0.355 265 M CA 0.746 56.066 55.300 0.032 0.000 0.396 265 M CB -2.642 29.886 32.600 -0.120 0.000 1.125 265 M HN 0.049 nan 8.290 nan 0.000 0.939 266 S N -0.351 115.473 115.700 0.206 0.000 2.577 266 S HA 0.474 4.944 4.470 -0.000 0.000 0.239 266 S C 1.567 176.115 174.600 -0.086 0.000 1.236 266 S CA 0.581 58.988 58.200 0.344 0.000 1.233 266 S CB -0.315 63.145 63.200 0.434 0.000 0.908 266 S HN 0.970 nan 8.310 nan 0.000 0.493 267 G N 3.248 111.700 108.800 -0.580 0.000 2.651 267 G HA2 -0.474 3.486 3.960 -0.000 0.000 0.387 267 G HA3 -0.474 3.486 3.960 -0.000 0.000 0.387 267 G C 0.761 175.393 174.900 -0.447 0.000 1.291 267 G CA 1.191 45.693 45.100 -0.997 0.000 0.958 267 G HN 0.685 nan 8.290 nan 0.000 0.549 268 D N 0.187 120.363 120.400 -0.373 0.000 2.133 268 D HA -0.169 4.471 4.640 -0.000 0.000 0.192 268 D C 2.250 178.536 176.300 -0.023 0.000 1.001 268 D CA 2.043 55.999 54.000 -0.074 0.000 0.844 268 D CB -0.632 40.202 40.800 0.056 0.000 0.944 268 D HN 0.598 nan 8.370 nan 0.000 0.447 269 R N 0.204 120.707 120.500 0.004 0.000 2.073 269 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 269 R C 2.467 178.733 176.300 -0.057 0.000 1.134 269 R CA 1.551 57.642 56.100 -0.015 0.000 0.952 269 R CB -0.406 29.878 30.300 -0.027 0.000 0.850 269 R HN 0.425 nan 8.270 nan 0.000 0.433 270 E N 0.589 120.762 120.200 -0.045 0.000 2.077 270 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 270 E C 1.886 178.353 176.600 -0.222 0.000 0.989 270 E CA 1.332 57.711 56.400 -0.035 0.000 0.800 270 E CB -0.058 29.617 29.700 -0.041 0.000 0.746 270 E HN 0.343 nan 8.360 nan 0.000 0.452 271 A N 0.285 122.999 122.820 -0.177 0.000 1.908 271 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 271 A C 2.434 179.975 177.584 -0.071 0.000 1.181 271 A CA 1.694 53.623 52.037 -0.178 0.000 0.627 271 A CB -0.839 18.017 19.000 -0.241 0.000 0.818 271 A HN 0.231 nan 8.150 nan 0.000 0.445 272 V N -1.972 117.912 119.914 -0.050 0.000 2.287 272 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 272 V C 2.218 178.233 176.094 -0.133 0.000 1.053 272 V CA 2.053 64.317 62.300 -0.060 0.000 1.027 272 V CB -1.044 30.737 31.823 -0.070 0.000 0.646 272 V HN 0.877 nan 8.190 nan 0.000 0.447 273 W N 0.886 121.950 121.300 -0.393 0.000 2.335 273 W HA -0.175 4.485 4.660 -0.000 0.000 0.311 273 W C 2.549 178.880 176.519 -0.313 0.000 1.213 273 W CA 1.960 58.998 57.345 -0.512 0.000 1.274 273 W CB -0.852 28.305 29.460 -0.506 0.000 1.148 273 W HN 0.413 nan 8.180 nan 0.000 0.498 274 H N -0.906 117.990 119.070 -0.290 0.000 2.352 274 H HA -0.131 4.425 4.556 -0.000 0.000 0.299 274 H C 2.292 177.110 175.328 -0.850 0.000 1.097 274 H CA 1.200 56.923 56.048 -0.543 0.000 1.311 274 H CB -0.324 29.298 29.762 -0.233 0.000 1.377 274 H HN 0.201 nan 8.280 nan 0.000 0.504 275 A N 1.156 123.595 122.820 -0.635 0.000 1.877 275 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 275 A C 2.404 179.770 177.584 -0.364 0.000 1.186 275 A CA 1.305 52.968 52.037 -0.623 0.000 0.620 275 A CB -0.705 18.179 19.000 -0.194 0.000 0.822 275 A HN 0.295 nan 8.150 nan 0.000 0.443 276 I N -0.199 120.177 120.570 -0.322 0.000 2.163 276 I HA -0.301 3.869 4.170 -0.000 0.000 0.243 276 I C 2.324 178.349 176.117 -0.153 0.000 1.085 276 I CA 1.566 62.678 61.300 -0.314 0.000 1.347 276 I CB -0.363 37.327 38.000 -0.517 0.000 1.044 276 I HN 0.329 nan 8.210 nan 0.000 0.408 277 I N 0.056 120.510 120.570 -0.194 0.000 2.226 277 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 277 I C 2.613 178.770 176.117 0.066 0.000 1.100 277 I CA 1.175 62.460 61.300 -0.026 0.000 1.374 277 I CB -0.346 37.542 38.000 -0.187 0.000 1.057 277 I HN 0.137 nan 8.210 nan 0.000 0.413 278 R N 0.908 121.325 120.500 -0.139 0.000 2.115 278 R HA -0.121 4.219 4.340 -0.000 0.000 0.230 278 R C 2.126 178.476 176.300 0.083 0.000 1.111 278 R CA 1.057 57.142 56.100 -0.025 0.000 0.976 278 R CB -0.500 29.684 30.300 -0.192 0.000 0.870 278 R HN 0.305 nan 8.270 nan 0.000 0.445 279 K N 0.227 120.643 120.400 0.027 0.000 2.057 279 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 279 K C 1.296 177.961 176.600 0.108 0.000 1.050 279 K CA 1.408 57.739 56.287 0.074 0.000 0.935 279 K CB 0.007 32.542 32.500 0.058 0.000 0.715 279 K HN 0.060 nan 8.250 nan 0.000 0.439 280 N N 0.080 118.849 118.700 0.115 0.000 2.223 280 N HA -0.153 4.587 4.740 -0.000 0.000 0.185 280 N C 1.143 176.656 175.510 0.004 0.000 1.016 280 N CA 1.122 54.217 53.050 0.074 0.000 0.863 280 N CB -0.247 38.292 38.487 0.086 0.000 0.983 280 N HN 0.282 nan 8.380 nan 0.000 0.429 281 Y N -0.265 120.050 120.300 0.024 0.000 2.578 281 Y HA 0.158 4.708 4.550 -0.000 0.000 0.297 281 Y C 1.588 177.499 175.900 0.018 0.000 1.176 281 Y CA 0.561 58.656 58.100 -0.007 0.000 1.315 281 Y CB 0.106 38.562 38.460 -0.007 0.000 1.031 281 Y HN 0.167 nan 8.280 nan 0.000 0.524 282 G N -0.611 108.314 108.800 0.207 0.000 2.148 282 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.203 282 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.203 282 G C 0.080 175.193 174.900 0.354 0.000 0.993 282 G CA -0.215 45.051 45.100 0.276 0.000 0.661 282 G HN 0.544 nan 8.290 nan 0.000 0.518 283 A N 0.213 123.184 122.820 0.251 0.000 2.304 283 A HA 0.833 5.153 4.320 -0.000 0.000 0.301 283 A C 1.395 179.056 177.584 0.129 0.000 1.132 283 A CA 0.874 53.008 52.037 0.161 0.000 0.819 283 A CB 0.952 20.054 19.000 0.170 0.000 1.094 283 A HN 1.505 nan 8.150 nan 0.000 0.492 284 S N 0.290 116.070 115.700 0.133 0.000 2.502 284 S HA 0.253 4.723 4.470 -0.000 0.000 0.215 284 S C 0.270 174.915 174.600 0.076 0.000 1.009 284 S CA 0.288 58.565 58.200 0.129 0.000 0.908 284 S CB -0.227 63.087 63.200 0.189 0.000 0.801 284 S HN 0.784 nan 8.310 nan 0.000 0.505 285 H N -0.519 118.592 119.070 0.069 0.000 2.961 285 H HA 0.713 5.269 4.556 -0.000 0.000 0.371 285 H C -1.884 173.579 175.328 0.226 0.000 1.190 285 H CA -0.877 55.236 56.048 0.109 0.000 1.138 285 H CB 1.510 31.305 29.762 0.054 0.000 1.816 285 H HN 0.212 nan 8.280 nan 0.000 0.551 286 F N 1.819 121.870 119.950 0.169 0.000 2.574 286 F HA 0.514 5.041 4.527 -0.000 0.000 0.313 286 F C -1.496 174.407 175.800 0.171 0.000 1.130 286 F CA -0.878 57.209 58.000 0.145 0.000 0.936 286 F CB 0.994 40.048 39.000 0.090 0.000 1.219 286 F HN 0.452 nan 8.300 nan 0.000 0.445 287 I N 5.963 126.253 120.570 -0.467 0.000 2.428 287 I HA 0.431 4.601 4.170 -0.000 0.000 0.289 287 I C -0.786 175.007 176.117 -0.539 0.000 1.019 287 I CA -0.721 60.424 61.300 -0.257 0.000 1.351 287 I CB 1.363 39.430 38.000 0.111 0.000 1.412 287 I HN 0.315 nan 8.210 nan 0.000 0.513 288 V N 6.037 125.871 119.914 -0.133 0.000 2.445 288 V HA 0.424 4.544 4.120 -0.000 0.000 0.283 288 V C 0.537 176.760 176.094 0.214 0.000 1.014 288 V CA -0.456 61.825 62.300 -0.032 0.000 0.852 288 V CB 1.022 32.763 31.823 -0.138 0.000 1.021 288 V HN 0.957 nan 8.190 nan 0.000 0.435 289 G N 3.370 112.365 108.800 0.325 0.000 2.630 289 G HA2 0.398 4.357 3.960 -0.000 0.000 0.223 289 G HA3 0.398 4.357 3.960 -0.000 0.000 0.223 289 G C -0.076 175.012 174.900 0.313 0.000 1.434 289 G CA -0.729 44.574 45.100 0.338 0.000 1.057 289 G HN 0.609 nan 8.290 nan 0.000 0.570 290 R N -0.147 120.514 120.500 0.268 0.000 2.491 290 R HA 0.156 4.495 4.340 -0.000 0.000 0.283 290 R C -0.090 176.233 176.300 0.038 0.000 1.072 290 R CA 0.361 56.519 56.100 0.096 0.000 1.048 290 R CB 0.170 30.509 30.300 0.066 0.000 0.983 290 R HN 0.538 nan 8.270 nan 0.000 0.450 291 D N 1.721 122.088 120.400 -0.055 0.000 2.737 291 D HA -0.275 4.365 4.640 -0.000 0.000 0.233 291 D C -0.623 175.714 176.300 0.061 0.000 1.155 291 D CA 0.834 54.840 54.000 0.008 0.000 0.667 291 D CB -1.158 39.654 40.800 0.021 0.000 1.060 291 D HN 0.560 nan 8.370 nan 0.000 0.427 292 H N 0.272 119.343 119.070 0.001 0.000 3.167 292 H HA 0.152 4.708 4.556 -0.000 0.000 0.306 292 H C 1.456 176.758 175.328 -0.042 0.000 0.965 292 H CA 1.634 57.686 56.048 0.006 0.000 1.408 292 H CB 0.083 29.862 29.762 0.029 0.000 1.406 292 H HN 0.424 nan 8.280 nan 0.000 0.576 293 A N 3.147 125.885 122.820 -0.137 0.000 2.790 293 A HA -0.203 4.117 4.320 -0.000 0.000 0.277 293 A C 1.120 178.669 177.584 -0.058 0.000 1.435 293 A CA 1.309 53.319 52.037 -0.045 0.000 0.877 293 A CB -1.867 17.164 19.000 0.052 0.000 1.007 293 A HN 0.984 nan 8.150 nan 0.000 0.613 294 G N -0.843 107.934 108.800 -0.037 0.000 2.420 294 G HA2 0.543 4.503 3.960 -0.000 0.000 0.284 294 G HA3 0.543 4.503 3.960 -0.000 0.000 0.284 294 G C -1.104 173.851 174.900 0.092 0.000 1.177 294 G CA -0.741 44.379 45.100 0.033 0.000 0.841 294 G HN 0.278 nan 8.290 nan 0.000 0.527 295 P HA 0.181 nan 4.420 nan 0.000 0.253 295 P C 1.194 178.672 177.300 0.296 0.000 1.459 295 P CA 0.720 63.838 63.100 0.031 0.000 0.908 295 P CB 0.179 31.639 31.700 -0.399 0.000 1.470 296 G N 1.139 110.143 108.800 0.340 0.000 2.527 296 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.262 296 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.262 296 G C -0.682 174.373 174.900 0.259 0.000 1.153 296 G CA -0.274 44.994 45.100 0.281 0.000 0.954 296 G HN 0.374 nan 8.290 nan 0.000 0.552 297 K N 1.226 121.676 120.400 0.084 0.000 2.340 297 K HA 0.470 4.790 4.320 -0.000 0.000 0.244 297 K C 0.375 176.779 176.600 -0.326 0.000 0.973 297 K CA -0.249 55.905 56.287 -0.222 0.000 0.828 297 K CB 1.700 34.137 32.500 -0.105 0.000 1.226 297 K HN 0.885 nan 8.250 nan 0.000 0.437 298 N N -1.197 117.146 118.700 -0.596 0.000 2.413 298 N HA 0.029 4.769 4.740 -0.000 0.000 0.266 298 N C 0.812 176.260 175.510 -0.103 0.000 1.238 298 N CA -0.425 52.431 53.050 -0.323 0.000 0.972 298 N CB 1.120 39.377 38.487 -0.384 0.000 1.210 298 N HN 0.531 nan 8.380 nan 0.000 0.547 299 S N -0.004 115.689 115.700 -0.012 0.000 2.423 299 S HA -0.214 4.256 4.470 -0.000 0.000 0.238 299 S C 1.204 175.794 174.600 -0.017 0.000 1.028 299 S CA 0.996 59.199 58.200 0.006 0.000 1.000 299 S CB -0.447 62.771 63.200 0.030 0.000 0.797 299 S HN 0.621 nan 8.310 nan 0.000 0.487 300 K N 0.771 121.145 120.400 -0.044 0.000 2.487 300 K HA 0.255 4.575 4.320 -0.000 0.000 0.192 300 K C 1.298 177.866 176.600 -0.053 0.000 1.027 300 K CA 0.352 56.614 56.287 -0.041 0.000 1.054 300 K CB -0.316 32.158 32.500 -0.044 0.000 0.824 300 K HN 0.580 nan 8.250 nan 0.000 0.510 301 G N 1.491 110.250 108.800 -0.069 0.000 2.159 301 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.256 301 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.256 301 G C 0.045 174.891 174.900 -0.090 0.000 0.977 301 G CA 0.362 45.424 45.100 -0.063 0.000 0.652 301 G HN 0.296 nan 8.290 nan 0.000 0.531 302 V N -0.428 119.399 119.914 -0.145 0.000 2.532 302 V HA 0.690 4.810 4.120 -0.000 0.000 0.295 302 V C -0.019 175.918 176.094 -0.262 0.000 1.041 302 V CA -1.006 61.200 62.300 -0.158 0.000 0.926 302 V CB 1.485 33.231 31.823 -0.128 0.000 0.992 302 V HN 0.123 nan 8.190 nan 0.000 0.457 303 D N 4.192 124.499 120.400 -0.156 0.000 2.493 303 D HA 0.109 4.749 4.640 -0.000 0.000 0.240 303 D C 0.592 176.805 176.300 -0.144 0.000 1.142 303 D CA 0.632 54.568 54.000 -0.107 0.000 0.872 303 D CB 0.741 41.544 40.800 0.005 0.000 1.173 303 D HN 0.642 nan 8.370 nan 0.000 0.467 304 F N 0.775 120.740 119.950 0.026 0.000 2.206 304 F HA -0.047 4.480 4.527 -0.000 0.000 0.298 304 F C 0.534 176.145 175.800 -0.315 0.000 1.090 304 F CA 0.891 58.829 58.000 -0.104 0.000 1.323 304 F CB 0.144 39.130 39.000 -0.023 0.000 1.028 304 F HN 0.322 nan 8.300 nan 0.000 0.492 305 Y N -1.313 119.140 120.300 0.255 0.000 2.588 305 Y HA 0.541 5.091 4.550 -0.000 0.000 0.343 305 Y C 0.540 176.498 175.900 0.098 0.000 1.065 305 Y CA -1.859 56.343 58.100 0.170 0.000 1.038 305 Y CB 0.590 39.153 38.460 0.171 0.000 1.297 305 Y HN -0.216 nan 8.280 nan 0.000 0.467 306 G N 1.595 110.539 108.800 0.241 0.000 2.527 306 G HA2 0.275 4.235 3.960 -0.000 0.000 0.248 306 G HA3 0.275 4.235 3.960 -0.000 0.000 0.248 306 G C -1.609 173.326 174.900 0.059 0.000 1.231 306 G CA -1.194 43.984 45.100 0.129 0.000 0.838 306 G HN 0.468 nan 8.290 nan 0.000 0.570 307 P HA -0.165 nan 4.420 nan 0.000 0.219 307 P C -0.028 176.898 177.300 -0.622 0.000 1.144 307 P CA 1.527 64.399 63.100 -0.381 0.000 0.806 307 P CB 0.054 31.428 31.700 -0.543 0.000 0.771 308 Y N -1.493 118.874 120.300 0.112 0.000 2.719 308 Y HA 0.181 4.731 4.550 -0.000 0.000 0.251 308 Y C 1.487 177.437 175.900 0.085 0.000 1.159 308 Y CA -0.548 57.608 58.100 0.093 0.000 1.166 308 Y CB -0.006 38.499 38.460 0.075 0.000 1.219 308 Y HN -0.194 nan 8.280 nan 0.000 0.551 309 D N 1.151 121.655 120.400 0.173 0.000 2.117 309 D HA -0.194 4.446 4.640 -0.000 0.000 0.197 309 D C 2.246 178.618 176.300 0.120 0.000 0.987 309 D CA 1.609 55.705 54.000 0.159 0.000 0.829 309 D CB -0.115 40.810 40.800 0.209 0.000 0.961 309 D HN 0.384 nan 8.370 nan 0.000 0.460 310 A N 0.752 123.626 122.820 0.089 0.000 1.883 310 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 310 A C 2.115 179.736 177.584 0.061 0.000 1.186 310 A CA 1.669 53.733 52.037 0.045 0.000 0.624 310 A CB -0.706 18.305 19.000 0.020 0.000 0.822 310 A HN 0.233 nan 8.150 nan 0.000 0.444 311 Q N -0.661 119.208 119.800 0.115 0.000 2.096 311 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 311 Q C 2.055 178.093 176.000 0.064 0.000 0.982 311 Q CA 1.821 57.684 55.803 0.099 0.000 0.850 311 Q CB -0.221 28.612 28.738 0.158 0.000 0.901 311 Q HN 0.796 nan 8.270 nan 0.000 0.422 312 E N 0.647 120.894 120.200 0.078 0.000 2.051 312 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 312 E C 2.058 178.656 176.600 -0.005 0.000 0.991 312 E CA 0.721 57.143 56.400 0.037 0.000 0.799 312 E CB -0.101 29.632 29.700 0.056 0.000 0.748 312 E HN 0.263 nan 8.360 nan 0.000 0.449 313 L N 0.782 122.013 121.223 0.013 0.000 2.012 313 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 313 L C 2.385 179.255 176.870 -0.000 0.000 1.073 313 L CA 1.186 56.014 54.840 -0.019 0.000 0.748 313 L CB -0.206 41.895 42.059 0.071 0.000 0.891 313 L HN 0.111 nan 8.230 nan 0.000 0.431 314 V N 0.043 119.996 119.914 0.065 0.000 2.343 314 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 314 V C 2.476 178.598 176.094 0.046 0.000 1.051 314 V CA 1.959 64.320 62.300 0.101 0.000 1.036 314 V CB -0.479 31.387 31.823 0.071 0.000 0.654 314 V HN 0.501 nan 8.190 nan 0.000 0.451 315 E N 1.388 121.586 120.200 -0.003 0.000 2.118 315 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 315 E C 2.250 178.811 176.600 -0.065 0.000 0.992 315 E CA 1.878 58.256 56.400 -0.036 0.000 0.804 315 E CB -0.457 29.223 29.700 -0.034 0.000 0.741 315 E HN 0.710 nan 8.360 nan 0.000 0.458 316 S N -1.316 114.310 115.700 -0.122 0.000 2.453 316 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 316 S C 1.506 175.984 174.600 -0.204 0.000 1.005 316 S CA 0.762 58.838 58.200 -0.207 0.000 0.949 316 S CB -0.543 62.442 63.200 -0.358 0.000 0.774 316 S HN 0.468 nan 8.310 nan 0.000 0.510 317 Y N 1.163 121.474 120.300 0.018 0.000 2.485 317 Y HA 0.396 4.946 4.550 -0.000 0.000 0.260 317 Y C 2.017 177.919 175.900 0.004 0.000 1.173 317 Y CA -0.460 57.658 58.100 0.030 0.000 1.252 317 Y CB 0.137 38.612 38.460 0.025 0.000 1.123 317 Y HN 0.199 nan 8.280 nan 0.000 0.524 318 K N 0.709 121.139 120.400 0.049 0.000 2.097 318 K HA -0.304 4.016 4.320 -0.000 0.000 0.214 318 K C 0.905 177.417 176.600 -0.148 0.000 1.052 318 K CA 2.488 58.708 56.287 -0.113 0.000 0.932 318 K CB -0.231 32.083 32.500 -0.311 0.000 0.716 318 K HN 0.501 nan 8.250 nan 0.000 0.455 319 H N -0.878 118.237 119.070 0.074 0.000 2.547 319 H HA -0.004 4.552 4.556 -0.000 0.000 0.272 319 H C 1.487 176.859 175.328 0.072 0.000 0.989 319 H CA 1.235 57.318 56.048 0.060 0.000 1.214 319 H CB 0.288 30.078 29.762 0.045 0.000 1.389 319 H HN 0.572 nan 8.280 nan 0.000 0.577 320 E N 0.299 120.614 120.200 0.191 0.000 2.490 320 E HA 0.035 4.385 4.350 -0.000 0.000 0.209 320 E C 1.365 178.050 176.600 0.142 0.000 0.971 320 E CA -0.007 56.485 56.400 0.154 0.000 0.988 320 E CB -0.028 29.764 29.700 0.154 0.000 1.029 320 E HN 0.355 nan 8.360 nan 0.000 0.496 321 L N 1.281 122.581 121.223 0.128 0.000 2.083 321 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 321 L C 0.570 177.503 176.870 0.105 0.000 1.083 321 L CA 1.526 56.432 54.840 0.109 0.000 0.752 321 L CB -0.362 41.738 42.059 0.069 0.000 0.899 321 L HN 0.227 nan 8.230 nan 0.000 0.433 322 D N -0.619 119.826 120.400 0.074 0.000 2.870 322 D HA -0.231 4.409 4.640 -0.000 0.000 0.228 322 D C -0.275 176.045 176.300 0.033 0.000 1.147 322 D CA 0.650 54.684 54.000 0.057 0.000 0.757 322 D CB -0.684 40.165 40.800 0.081 0.000 1.091 322 D HN 0.300 nan 8.370 nan 0.000 0.429 323 I N -0.597 119.979 120.570 0.010 0.000 2.644 323 I HA 0.218 4.388 4.170 -0.000 0.000 0.291 323 I C -0.828 175.259 176.117 -0.050 0.000 1.180 323 I CA -0.793 60.498 61.300 -0.014 0.000 1.040 323 I CB 1.475 39.490 38.000 0.025 0.000 1.255 323 I HN -0.241 nan 8.210 nan 0.000 0.422 324 E N 5.950 126.042 120.200 -0.179 0.000 2.265 324 E HA 0.193 4.543 4.350 -0.000 0.000 0.272 324 E C -0.928 175.647 176.600 -0.041 0.000 1.067 324 E CA -0.047 56.213 56.400 -0.233 0.000 0.900 324 E CB 1.579 30.858 29.700 -0.701 0.000 1.017 324 E HN 0.377 nan 8.360 nan 0.000 0.431 325 V N 4.474 124.398 119.914 0.017 0.000 2.465 325 V HA 0.101 4.221 4.120 -0.000 0.000 0.279 325 V C 0.218 176.338 176.094 0.043 0.000 1.045 325 V CA -0.512 61.833 62.300 0.075 0.000 0.938 325 V CB 1.666 33.529 31.823 0.066 0.000 0.986 325 V HN 0.330 nan 8.190 nan 0.000 0.467 326 V N 8.568 128.517 119.914 0.057 0.000 2.277 326 V HA 0.335 4.455 4.120 -0.000 0.000 0.269 326 V C -1.999 174.067 176.094 -0.047 0.000 1.036 326 V CA -1.442 60.858 62.300 -0.000 0.000 0.821 326 V CB 1.297 33.167 31.823 0.079 0.000 1.052 326 V HN 0.752 nan 8.190 nan 0.000 0.462 327 P HA 0.540 nan 4.420 nan 0.000 0.284 327 P C -1.233 175.915 177.300 -0.254 0.000 1.258 327 P CA -0.433 62.618 63.100 -0.081 0.000 0.824 327 P CB 1.490 33.153 31.700 -0.063 0.000 1.038 328 F N 0.808 120.800 119.950 0.070 0.000 2.581 328 F HA 0.377 4.904 4.527 -0.000 0.000 0.311 328 F C 0.533 176.414 175.800 0.135 0.000 1.113 328 F CA -0.702 57.347 58.000 0.080 0.000 0.935 328 F CB 1.843 40.902 39.000 0.098 0.000 1.232 328 F HN 0.127 nan 8.300 nan 0.000 0.445 329 R N 1.559 122.236 120.500 0.295 0.000 2.546 329 R HA 0.458 4.798 4.340 -0.000 0.000 0.266 329 R C -0.164 176.344 176.300 0.346 0.000 1.086 329 R CA -1.027 55.214 56.100 0.236 0.000 1.160 329 R CB 0.175 30.497 30.300 0.036 0.000 1.138 329 R HN 0.498 nan 8.270 nan 0.000 0.567 330 M N 2.513 122.335 119.600 0.370 0.000 2.603 330 M HA -0.031 4.449 4.480 -0.000 0.000 0.399 330 M C -0.719 175.699 176.300 0.196 0.000 1.745 330 M CA 0.427 55.885 55.300 0.264 0.000 1.055 330 M CB -0.542 32.201 32.600 0.238 0.000 2.144 330 M HN 0.541 nan 8.290 nan 0.000 0.483 331 V N 3.960 123.969 119.914 0.159 0.000 2.461 331 V HA 0.644 4.764 4.120 -0.000 0.000 0.275 331 V C 0.171 176.384 176.094 0.198 0.000 1.047 331 V CA -0.492 61.892 62.300 0.140 0.000 0.955 331 V CB 1.064 32.904 31.823 0.028 0.000 0.988 331 V HN 0.859 nan 8.190 nan 0.000 0.471 332 T N 3.679 118.350 114.554 0.195 0.000 2.888 332 T HA 0.553 4.903 4.350 -0.000 0.000 0.288 332 T C -1.218 173.482 174.700 -0.001 0.000 1.063 332 T CA -0.505 61.699 62.100 0.174 0.000 1.010 332 T CB 1.612 70.529 68.868 0.082 0.000 1.214 332 T HN 0.805 nan 8.240 nan 0.000 0.533 333 Y N 1.814 121.874 120.300 -0.400 0.000 2.310 333 Y HA 0.625 5.175 4.550 -0.000 0.000 0.326 333 Y C -0.844 174.715 175.900 -0.568 0.000 1.151 333 Y CA -1.227 56.336 58.100 -0.894 0.000 1.195 333 Y CB 0.611 38.423 38.460 -1.079 0.000 1.210 333 Y HN 0.458 nan 8.280 nan 0.000 0.483 334 L N 9.518 129.964 121.223 -1.296 0.000 2.313 334 L HA 0.298 4.638 4.340 -0.000 0.000 0.273 334 L C -1.929 174.158 176.870 -1.305 0.000 1.028 334 L CA -1.829 52.428 54.840 -0.971 0.000 0.871 334 L CB 1.342 43.080 42.059 -0.535 0.000 1.242 334 L HN 0.558 nan 8.230 nan 0.000 0.434 335 P HA -0.199 nan 4.420 nan 0.000 0.214 335 P C 0.827 177.866 177.300 -0.436 0.000 1.169 335 P CA 1.318 63.977 63.100 -0.734 0.000 0.908 335 P CB 0.268 31.717 31.700 -0.419 0.000 0.791 336 D N -0.686 119.518 120.400 -0.327 0.000 2.265 336 D HA -0.151 4.488 4.640 -0.000 0.000 0.208 336 D C 1.227 177.413 176.300 -0.189 0.000 0.977 336 D CA 1.096 54.971 54.000 -0.208 0.000 0.871 336 D CB -0.269 40.431 40.800 -0.165 0.000 0.925 336 D HN 0.474 nan 8.370 nan 0.000 0.485 337 E N 0.001 120.048 120.200 -0.254 0.000 2.562 337 E HA 0.010 4.360 4.350 -0.000 0.000 0.214 337 E C -0.332 176.163 176.600 -0.175 0.000 0.979 337 E CA -0.266 56.024 56.400 -0.184 0.000 1.002 337 E CB 0.624 30.223 29.700 -0.169 0.000 1.048 337 E HN -0.100 nan 8.360 nan 0.000 0.488 338 D N 2.391 122.635 120.400 -0.260 0.000 2.740 338 D HA -0.211 4.429 4.640 -0.000 0.000 0.231 338 D C -0.482 175.830 176.300 0.021 0.000 1.194 338 D CA 1.159 55.108 54.000 -0.084 0.000 0.673 338 D CB -0.671 40.167 40.800 0.064 0.000 0.995 338 D HN 0.436 nan 8.370 nan 0.000 0.411 339 R N -0.740 119.684 120.500 -0.128 0.000 2.747 339 R HA 0.581 4.921 4.340 -0.000 0.000 0.272 339 R C -1.282 174.988 176.300 -0.050 0.000 1.032 339 R CA -0.975 55.142 56.100 0.029 0.000 0.896 339 R CB 0.645 30.944 30.300 -0.003 0.000 1.253 339 R HN -0.008 nan 8.270 nan 0.000 0.461 340 Y N -0.468 119.862 120.300 0.051 0.000 2.487 340 Y HA 0.817 5.367 4.550 -0.000 0.000 0.337 340 Y C -0.087 175.811 175.900 -0.002 0.000 1.076 340 Y CA 0.080 58.207 58.100 0.046 0.000 1.115 340 Y CB 2.662 41.147 38.460 0.042 0.000 1.235 340 Y HN 0.964 nan 8.280 nan 0.000 0.468 341 A N 2.979 125.887 122.820 0.147 0.000 2.605 341 A HA 0.625 4.945 4.320 -0.000 0.000 0.294 341 A C -3.222 174.427 177.584 0.109 0.000 1.062 341 A CA -1.816 50.280 52.037 0.099 0.000 0.682 341 A CB 1.187 20.208 19.000 0.035 0.000 1.278 341 A HN 0.406 nan 8.150 nan 0.000 0.410 342 P HA 0.163 nan 4.420 nan 0.000 0.267 342 P C 0.893 178.254 177.300 0.101 0.000 1.209 342 P CA -0.084 63.115 63.100 0.165 0.000 0.763 342 P CB 0.444 32.275 31.700 0.218 0.000 0.816 343 I N 3.849 124.482 120.570 0.104 0.000 2.530 343 I HA -0.237 3.933 4.170 -0.000 0.000 0.257 343 I C 1.412 177.554 176.117 0.043 0.000 1.179 343 I CA 1.702 63.044 61.300 0.069 0.000 1.440 343 I CB -0.440 37.617 38.000 0.095 0.000 1.087 343 I HN 0.338 nan 8.210 nan 0.000 0.440 344 D N -0.497 119.925 120.400 0.038 0.000 2.363 344 D HA -0.172 4.468 4.640 -0.000 0.000 0.220 344 D C 1.497 177.798 176.300 0.001 0.000 0.994 344 D CA 0.762 54.764 54.000 0.003 0.000 0.890 344 D CB -0.376 40.408 40.800 -0.028 0.000 0.906 344 D HN 0.547 nan 8.370 nan 0.000 0.530 345 Q N 0.119 119.927 119.800 0.013 0.000 2.247 345 Q HA 0.289 4.629 4.340 -0.000 0.000 0.211 345 Q C 1.106 177.103 176.000 -0.005 0.000 0.861 345 Q CA -0.025 55.781 55.803 0.005 0.000 0.949 345 Q CB 1.164 29.913 28.738 0.018 0.000 1.115 345 Q HN 0.518 nan 8.270 nan 0.000 0.507 346 I N -4.694 115.872 120.570 -0.006 0.000 3.767 346 I HA 0.551 4.721 4.170 -0.000 0.000 0.276 346 I C -0.029 176.077 176.117 -0.020 0.000 1.128 346 I CA -0.934 60.354 61.300 -0.021 0.000 1.212 346 I CB 1.175 39.153 38.000 -0.036 0.000 1.369 346 I HN -0.162 nan 8.210 nan 0.000 0.459 347 D N 0.532 120.913 120.400 -0.031 0.000 3.923 347 D HA -0.262 4.378 4.640 -0.000 0.000 0.159 347 D C 0.450 176.735 176.300 -0.025 0.000 1.003 347 D CA 2.835 56.818 54.000 -0.027 0.000 1.071 347 D CB -1.434 39.359 40.800 -0.013 0.000 0.567 347 D HN 1.206 nan 8.370 nan 0.000 0.615 348 T N -0.224 114.320 114.554 -0.017 0.000 4.331 348 T HA -0.139 4.211 4.350 -0.000 0.000 0.323 348 T C 0.772 175.460 174.700 -0.020 0.000 0.836 348 T CA 2.630 64.721 62.100 -0.015 0.000 1.985 348 T CB -2.174 66.685 68.868 -0.016 0.000 1.919 348 T HN 1.152 nan 8.240 nan 0.000 0.905 349 T N -0.203 114.337 114.554 -0.023 0.000 13.038 349 T HA -0.330 4.020 4.350 -0.000 0.000 0.495 349 T C 0.991 175.669 174.700 -0.037 0.000 1.377 349 T CA 1.529 63.612 62.100 -0.028 0.000 2.690 349 T CB -0.968 67.886 68.868 -0.023 0.000 2.686 349 T HN 0.775 nan 8.240 nan 0.000 0.232 350 K N 0.172 120.550 120.400 -0.037 0.000 4.353 350 K HA -0.315 4.005 4.320 -0.000 0.000 0.365 350 K C 0.128 176.693 176.600 -0.057 0.000 0.624 350 K CA 2.626 58.888 56.287 -0.042 0.000 1.576 350 K CB -1.902 30.576 32.500 -0.038 0.000 1.301 350 K HN 1.320 nan 8.250 nan 0.000 0.524 351 T N -1.024 113.491 114.554 -0.066 0.000 2.841 351 T HA 0.528 4.878 4.350 -0.000 0.000 0.285 351 T C -0.594 174.044 174.700 -0.104 0.000 0.991 351 T CA -0.939 61.105 62.100 -0.093 0.000 0.966 351 T CB 1.901 70.709 68.868 -0.100 0.000 0.962 351 T HN 0.377 nan 8.240 nan 0.000 0.438 352 R N 2.300 122.724 120.500 -0.126 0.000 2.441 352 R HA 0.577 4.917 4.340 -0.000 0.000 0.284 352 R C -0.087 176.101 176.300 -0.187 0.000 1.070 352 R CA -0.293 55.729 56.100 -0.131 0.000 1.047 352 R CB 0.606 30.832 30.300 -0.123 0.000 1.016 352 R HN 0.932 nan 8.270 nan 0.000 0.477 353 T N 1.322 115.782 114.554 -0.156 0.000 2.908 353 T HA 0.565 4.915 4.350 -0.000 0.000 0.290 353 T C -0.338 174.270 174.700 -0.154 0.000 1.034 353 T CA -0.926 61.061 62.100 -0.190 0.000 1.010 353 T CB 1.402 70.200 68.868 -0.117 0.000 1.068 353 T HN 0.395 nan 8.240 nan 0.000 0.481 354 L N 2.464 123.577 121.223 -0.183 0.000 2.408 354 L HA 0.649 4.989 4.340 -0.000 0.000 0.268 354 L C -0.724 176.176 176.870 0.050 0.000 0.986 354 L CA -0.912 53.872 54.840 -0.093 0.000 0.820 354 L CB 2.072 43.990 42.059 -0.236 0.000 1.303 354 L HN 0.914 nan 8.230 nan 0.000 0.411 355 N N 3.967 122.768 118.700 0.168 0.000 2.277 355 N HA 0.479 5.219 4.740 -0.000 0.000 0.286 355 N C -1.809 173.843 175.510 0.237 0.000 1.140 355 N CA -0.507 52.704 53.050 0.269 0.000 0.799 355 N CB 2.482 41.084 38.487 0.191 0.000 1.596 355 N HN 0.535 nan 8.380 nan 0.000 0.473 356 I N 2.210 122.910 120.570 0.216 0.000 2.390 356 I HA 0.134 4.304 4.170 -0.000 0.000 0.283 356 I C 0.763 176.875 176.117 -0.007 0.000 1.016 356 I CA -0.586 60.667 61.300 -0.079 0.000 1.151 356 I CB 1.483 39.073 38.000 -0.685 0.000 1.293 356 I HN 0.636 nan 8.210 nan 0.000 0.458 357 S N 3.781 119.495 115.700 0.023 0.000 2.589 357 S HA 0.176 4.646 4.470 -0.000 0.000 0.265 357 S C 1.463 176.094 174.600 0.052 0.000 1.342 357 S CA -0.045 58.198 58.200 0.072 0.000 1.005 357 S CB 1.435 64.671 63.200 0.059 0.000 0.909 357 S HN 0.779 nan 8.310 nan 0.000 0.555 358 G N 0.647 109.512 108.800 0.107 0.000 2.450 358 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.220 358 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.220 358 G C 1.243 176.173 174.900 0.050 0.000 1.130 358 G CA 1.192 46.355 45.100 0.106 0.000 0.760 358 G HN 0.747 nan 8.290 nan 0.000 0.557 359 T N 0.493 115.070 114.554 0.039 0.000 2.746 359 T HA -0.083 4.267 4.350 -0.000 0.000 0.267 359 T C 2.231 176.923 174.700 -0.013 0.000 1.039 359 T CA 1.638 63.750 62.100 0.019 0.000 1.142 359 T CB -0.107 68.775 68.868 0.023 0.000 0.866 359 T HN 0.438 nan 8.240 nan 0.000 0.444 360 E N 0.911 121.091 120.200 -0.034 0.000 2.110 360 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 360 E C 1.953 178.481 176.600 -0.120 0.000 0.988 360 E CA 0.761 57.113 56.400 -0.079 0.000 0.804 360 E CB -0.539 29.099 29.700 -0.102 0.000 0.745 360 E HN 0.352 nan 8.360 nan 0.000 0.458 361 L N 0.604 121.751 121.223 -0.127 0.000 2.027 361 L HA -0.034 4.306 4.340 -0.000 0.000 0.206 361 L C 2.274 179.107 176.870 -0.062 0.000 1.074 361 L CA 1.695 56.453 54.840 -0.137 0.000 0.745 361 L CB -0.384 41.625 42.059 -0.083 0.000 0.898 361 L HN 0.018 nan 8.230 nan 0.000 0.433 362 R N -0.798 119.690 120.500 -0.021 0.000 2.103 362 R HA -0.230 4.110 4.340 -0.000 0.000 0.242 362 R C 2.473 178.754 176.300 -0.032 0.000 1.142 362 R CA 1.919 58.014 56.100 -0.009 0.000 0.960 362 R CB -0.551 29.753 30.300 0.008 0.000 0.858 362 R HN 0.373 nan 8.270 nan 0.000 0.439 363 R N 0.975 121.449 120.500 -0.044 0.000 2.075 363 R HA -0.090 4.250 4.340 -0.000 0.000 0.232 363 R C 2.242 178.498 176.300 -0.073 0.000 1.126 363 R CA 1.341 57.408 56.100 -0.055 0.000 0.963 363 R CB 0.011 30.280 30.300 -0.052 0.000 0.858 363 R HN 0.188 nan 8.270 nan 0.000 0.435 364 R N 0.214 120.660 120.500 -0.090 0.000 2.096 364 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 364 R C 2.374 178.623 176.300 -0.084 0.000 1.127 364 R CA 1.232 57.271 56.100 -0.102 0.000 0.968 364 R CB -0.336 29.878 30.300 -0.143 0.000 0.861 364 R HN 0.281 nan 8.270 nan 0.000 0.440 365 L N 0.075 121.256 121.223 -0.069 0.000 2.141 365 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 365 L C 2.742 179.575 176.870 -0.061 0.000 1.094 365 L CA 1.141 55.950 54.840 -0.052 0.000 0.763 365 L CB -0.330 41.713 42.059 -0.028 0.000 0.908 365 L HN 0.158 nan 8.230 nan 0.000 0.437 366 R N 0.164 120.623 120.500 -0.068 0.000 2.115 366 R HA -0.100 4.240 4.340 -0.000 0.000 0.226 366 R C 2.028 178.256 176.300 -0.120 0.000 1.100 366 R CA 1.408 57.454 56.100 -0.090 0.000 0.980 366 R CB 0.135 30.386 30.300 -0.082 0.000 0.875 366 R HN 0.377 nan 8.270 nan 0.000 0.445 367 V N -3.451 116.400 119.914 -0.105 0.000 3.590 367 V HA 0.400 4.520 4.120 -0.000 0.000 0.265 367 V C 0.931 176.968 176.094 -0.095 0.000 1.239 367 V CA 0.726 62.959 62.300 -0.111 0.000 1.117 367 V CB 0.437 32.202 31.823 -0.097 0.000 0.818 367 V HN 0.393 nan 8.190 nan 0.000 0.451 368 G N -0.104 108.646 108.800 -0.083 0.000 2.136 368 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.242 368 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.242 368 G C 0.599 175.458 174.900 -0.067 0.000 0.989 368 G CA 0.148 45.206 45.100 -0.070 0.000 0.682 368 G HN 1.441 nan 8.290 nan 0.000 0.522 369 G N -0.550 108.205 108.800 -0.076 0.000 2.569 369 G HA2 0.495 4.455 3.960 -0.000 0.000 0.249 369 G HA3 0.495 4.455 3.960 -0.000 0.000 0.249 369 G C 0.119 174.967 174.900 -0.086 0.000 1.216 369 G CA -0.151 44.902 45.100 -0.078 0.000 0.845 369 G HN 0.496 nan 8.290 nan 0.000 0.568 370 E N -0.802 119.346 120.200 -0.086 0.000 2.366 370 E HA 0.274 4.624 4.350 -0.000 0.000 0.266 370 E C -0.256 176.256 176.600 -0.148 0.000 1.051 370 E CA 0.189 56.530 56.400 -0.099 0.000 0.884 370 E CB 1.306 30.957 29.700 -0.082 0.000 1.006 370 E HN 0.263 nan 8.360 nan 0.000 0.417 371 I N 3.919 124.390 120.570 -0.166 0.000 2.410 371 I HA 0.242 4.412 4.170 -0.000 0.000 0.286 371 I C -2.196 173.744 176.117 -0.294 0.000 1.009 371 I CA -2.426 58.726 61.300 -0.248 0.000 1.111 371 I CB 1.383 39.277 38.000 -0.177 0.000 1.262 371 I HN 0.261 nan 8.210 nan 0.000 0.443 372 P HA -0.094 nan 4.420 nan 0.000 0.261 372 P C 0.717 177.671 177.300 -0.576 0.000 1.158 372 P CA 0.204 62.884 63.100 -0.700 0.000 0.758 372 P CB 0.633 31.396 31.700 -1.561 0.000 0.763 373 E N 2.265 122.254 120.200 -0.351 0.000 2.209 373 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 373 E C 1.644 178.128 176.600 -0.193 0.000 0.993 373 E CA 1.277 57.562 56.400 -0.191 0.000 0.819 373 E CB -0.134 29.529 29.700 -0.062 0.000 0.745 373 E HN 0.730 nan 8.360 nan 0.000 0.477 374 W N -0.641 120.556 121.300 -0.172 0.000 2.584 374 W HA -0.035 4.625 4.660 -0.000 0.000 0.264 374 W C 1.702 178.057 176.519 -0.274 0.000 1.264 374 W CA -0.149 56.999 57.345 -0.329 0.000 1.306 374 W CB -1.003 28.027 29.460 -0.715 0.000 1.110 374 W HN -0.098 nan 8.180 nan 0.000 0.606 375 F N 2.466 122.023 119.950 -0.656 0.000 2.098 375 F HA 0.083 4.610 4.527 -0.000 0.000 0.294 375 F C 1.435 177.087 175.800 -0.247 0.000 1.107 375 F CA 1.842 59.563 58.000 -0.466 0.000 1.234 375 F CB -0.393 38.046 39.000 -0.934 0.000 1.002 375 F HN -0.166 nan 8.300 nan 0.000 0.472 376 S N -2.491 112.948 115.700 -0.435 0.000 2.732 376 S HA 0.459 4.929 4.470 -0.000 0.000 0.293 376 S C -1.609 172.807 174.600 -0.306 0.000 1.159 376 S CA -0.643 57.348 58.200 -0.347 0.000 0.847 376 S CB 0.400 63.559 63.200 -0.067 0.000 1.169 376 S HN 0.017 nan 8.310 nan 0.000 0.501 377 Y N 2.118 122.396 120.300 -0.036 0.000 2.304 377 Y HA 0.337 4.887 4.550 -0.000 0.000 0.328 377 Y C -1.102 174.789 175.900 -0.014 0.000 1.123 377 Y CA -1.591 56.492 58.100 -0.029 0.000 1.218 377 Y CB 0.683 39.125 38.460 -0.030 0.000 1.207 377 Y HN 0.524 nan 8.280 nan 0.000 0.495 378 P HA -0.294 nan 4.420 nan 0.000 0.215 378 P C 1.003 178.342 177.300 0.065 0.000 1.163 378 P CA 2.236 65.369 63.100 0.056 0.000 0.894 378 P CB 0.276 32.000 31.700 0.041 0.000 0.791 379 E N 0.167 120.414 120.200 0.079 0.000 2.265 379 E HA -0.087 4.263 4.350 -0.000 0.000 0.196 379 E C 1.995 178.624 176.600 0.047 0.000 0.996 379 E CA 1.001 57.431 56.400 0.049 0.000 0.832 379 E CB -1.385 28.335 29.700 0.033 0.000 0.756 379 E HN 0.143 nan 8.360 nan 0.000 0.491 380 V N 1.320 121.285 119.914 0.084 0.000 2.407 380 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 380 V C 2.640 178.778 176.094 0.072 0.000 1.041 380 V CA 1.179 63.521 62.300 0.071 0.000 1.040 380 V CB -0.088 31.809 31.823 0.123 0.000 0.671 380 V HN 0.107 nan 8.190 nan 0.000 0.455 381 V N 0.340 120.305 119.914 0.085 0.000 2.407 381 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 381 V C 2.410 178.524 176.094 0.035 0.000 1.055 381 V CA 2.332 64.673 62.300 0.068 0.000 1.049 381 V CB -0.720 31.129 31.823 0.043 0.000 0.662 381 V HN 0.576 nan 8.190 nan 0.000 0.455 382 K N 0.297 120.713 120.400 0.026 0.000 2.032 382 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 382 K C 2.123 178.728 176.600 0.008 0.000 1.048 382 K CA 1.970 58.264 56.287 0.013 0.000 0.927 382 K CB -0.287 32.221 32.500 0.012 0.000 0.712 382 K HN 0.415 nan 8.250 nan 0.000 0.441 383 I N 1.130 121.704 120.570 0.008 0.000 2.361 383 I HA -0.280 3.890 4.170 -0.000 0.000 0.251 383 I C 2.224 178.338 176.117 -0.004 0.000 1.133 383 I CA 0.950 62.248 61.300 -0.003 0.000 1.413 383 I CB -0.081 37.909 38.000 -0.016 0.000 1.073 383 I HN 0.240 nan 8.210 nan 0.000 0.424 384 L N -0.052 121.176 121.223 0.009 0.000 2.131 384 L HA -0.116 4.224 4.340 -0.000 0.000 0.206 384 L C 2.712 179.586 176.870 0.008 0.000 1.087 384 L CA 1.076 55.925 54.840 0.013 0.000 0.767 384 L CB -0.359 41.729 42.059 0.050 0.000 0.917 384 L HN 0.127 nan 8.230 nan 0.000 0.441 385 R N -0.223 120.281 120.500 0.006 0.000 2.092 385 R HA -0.203 4.137 4.340 -0.000 0.000 0.231 385 R C 2.115 178.410 176.300 -0.008 0.000 1.119 385 R CA 1.385 57.482 56.100 -0.005 0.000 0.970 385 R CB -0.207 30.087 30.300 -0.009 0.000 0.864 385 R HN 0.397 nan 8.270 nan 0.000 0.440 386 E N 0.710 120.907 120.200 -0.006 0.000 2.150 386 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 386 E C 1.419 178.014 176.600 -0.009 0.000 0.985 386 E CA 1.582 57.978 56.400 -0.007 0.000 0.814 386 E CB 0.152 29.849 29.700 -0.006 0.000 0.752 386 E HN 0.315 nan 8.360 nan 0.000 0.466 387 S N -0.894 114.801 115.700 -0.008 0.000 2.517 387 S HA 0.150 4.620 4.470 -0.000 0.000 0.214 387 S C 0.668 175.263 174.600 -0.008 0.000 0.991 387 S CA -0.442 57.752 58.200 -0.009 0.000 0.906 387 S CB 0.305 63.500 63.200 -0.008 0.000 0.789 387 S HN 0.104 nan 8.310 nan 0.000 0.513 388 N N 3.065 121.761 118.700 -0.007 0.000 2.733 388 N HA 0.287 5.027 4.740 -0.000 0.000 0.271 388 N C -3.132 172.369 175.510 -0.014 0.000 1.720 388 N CA -0.883 52.163 53.050 -0.006 0.000 0.803 388 N CB 1.701 40.187 38.487 -0.001 0.000 1.208 388 N HN 0.366 nan 8.380 nan 0.000 0.498 389 P HA 0.111 nan 4.420 nan 0.000 0.267 389 P C -2.564 174.712 177.300 -0.041 0.000 1.200 389 P CA -0.585 62.502 63.100 -0.022 0.000 0.772 389 P CB 0.206 31.898 31.700 -0.013 0.000 0.855 390 P HA 0.094 nan 4.420 nan 0.000 0.272 390 P C 1.179 178.404 177.300 -0.126 0.000 1.240 390 P CA -0.246 62.800 63.100 -0.089 0.000 0.791 390 P CB 0.700 32.352 31.700 -0.081 0.000 0.978 391 R N 1.595 121.964 120.500 -0.218 0.000 2.134 391 R HA -0.151 4.189 4.340 -0.000 0.000 0.248 391 R C -0.550 175.579 176.300 -0.284 0.000 1.143 391 R CA 2.229 58.091 56.100 -0.396 0.000 0.957 391 R CB -2.587 27.349 30.300 -0.606 0.000 0.867 391 R HN 0.553 nan 8.270 nan 0.000 0.441 392 P HA -0.087 nan 4.420 nan 0.000 0.231 392 P C 0.422 177.733 177.300 0.018 0.000 1.158 392 P CA 1.149 64.212 63.100 -0.061 0.000 0.763 392 P CB 0.115 31.779 31.700 -0.061 0.000 0.805 393 K N -0.988 119.412 120.400 0.000 0.000 2.374 393 K HA 0.208 4.528 4.320 -0.000 0.000 0.202 393 K C 0.933 177.566 176.600 0.055 0.000 1.040 393 K CA -0.023 56.282 56.287 0.030 0.000 1.085 393 K CB 0.567 33.070 32.500 0.005 0.000 0.873 393 K HN 0.339 nan 8.250 nan 0.000 0.539 394 Q N -0.041 119.811 119.800 0.087 0.000 2.260 394 Q HA 0.394 4.734 4.340 -0.000 0.000 0.238 394 Q C 0.421 176.602 176.000 0.303 0.000 0.948 394 Q CA -0.389 55.514 55.803 0.167 0.000 0.895 394 Q CB 1.171 29.999 28.738 0.150 0.000 1.218 394 Q HN 0.170 nan 8.270 nan 0.000 0.470 395 G N 0.550 109.483 108.800 0.221 0.000 2.547 395 G HA2 0.611 4.571 3.960 -0.000 0.000 0.291 395 G HA3 0.611 4.571 3.960 -0.000 0.000 0.291 395 G C -0.989 174.056 174.900 0.242 0.000 1.211 395 G CA -0.241 44.919 45.100 0.101 0.000 0.950 395 G HN 0.552 nan 8.290 nan 0.000 0.504 396 F N -2.394 117.570 119.950 0.022 0.000 2.842 396 F HA 0.733 5.260 4.527 -0.000 0.000 0.319 396 F C -0.883 174.913 175.800 -0.007 0.000 1.159 396 F CA -1.523 56.441 58.000 -0.060 0.000 0.902 396 F CB 0.998 39.756 39.000 -0.403 0.000 1.311 396 F HN 0.504 nan 8.300 nan 0.000 0.453 397 S N 1.925 117.836 115.700 0.352 0.000 2.541 397 S HA 0.800 5.270 4.470 -0.000 0.000 0.280 397 S C -1.557 173.303 174.600 0.434 0.000 1.112 397 S CA -0.611 57.767 58.200 0.297 0.000 0.925 397 S CB 1.840 65.140 63.200 0.167 0.000 1.067 397 S HN 0.579 nan 8.310 nan 0.000 0.479 398 I N 2.949 123.772 120.570 0.422 0.000 2.389 398 I HA 0.399 4.569 4.170 -0.000 0.000 0.288 398 I C -0.559 175.696 176.117 0.231 0.000 0.999 398 I CA -0.711 60.795 61.300 0.342 0.000 1.129 398 I CB 1.307 39.543 38.000 0.394 0.000 1.288 398 I HN 0.297 nan 8.210 nan 0.000 0.444 399 V N 6.794 126.796 119.914 0.145 0.000 2.370 399 V HA 0.339 4.459 4.120 -0.000 0.000 0.279 399 V C 0.463 176.571 176.094 0.023 0.000 1.029 399 V CA -0.728 61.613 62.300 0.069 0.000 0.870 399 V CB 1.762 33.552 31.823 -0.055 0.000 0.984 399 V HN 0.410 nan 8.190 nan 0.000 0.451 400 L N 5.325 126.568 121.223 0.033 0.000 2.407 400 L HA 0.328 4.668 4.340 -0.000 0.000 0.282 400 L C 1.332 178.184 176.870 -0.030 0.000 1.110 400 L CA 0.136 54.981 54.840 0.007 0.000 0.863 400 L CB 0.051 42.121 42.059 0.018 0.000 1.207 400 L HN 0.828 nan 8.230 nan 0.000 0.454 401 G N 2.527 111.299 108.800 -0.046 0.000 2.690 401 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.239 401 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.239 401 G C 0.890 175.759 174.900 -0.052 0.000 1.233 401 G CA -0.426 44.635 45.100 -0.065 0.000 0.847 401 G HN 0.686 nan 8.290 nan 0.000 0.588 402 N N 0.050 118.714 118.700 -0.059 0.000 2.166 402 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 402 N C 2.657 178.148 175.510 -0.033 0.000 1.019 402 N CA 1.595 54.620 53.050 -0.043 0.000 0.856 402 N CB -0.309 38.152 38.487 -0.044 0.000 0.993 402 N HN 0.575 nan 8.380 nan 0.000 0.426 403 S N 0.184 115.864 115.700 -0.033 0.000 2.469 403 S HA -0.036 4.434 4.470 -0.000 0.000 0.238 403 S C 0.829 175.414 174.600 -0.025 0.000 0.998 403 S CA 0.024 58.208 58.200 -0.027 0.000 0.957 403 S CB -0.384 62.800 63.200 -0.026 0.000 0.764 403 S HN 0.054 nan 8.310 nan 0.000 0.514 404 L N 2.151 123.358 121.223 -0.027 0.000 2.525 404 L HA 0.161 4.501 4.340 -0.000 0.000 0.278 404 L C 1.486 178.341 176.870 -0.024 0.000 1.218 404 L CA 0.928 55.753 54.840 -0.025 0.000 0.878 404 L CB 0.269 42.314 42.059 -0.023 0.000 1.127 404 L HN 0.174 nan 8.230 nan 0.000 0.492 405 T N 1.283 115.822 114.554 -0.025 0.000 2.971 405 T HA 0.151 4.501 4.350 -0.000 0.000 0.252 405 T C 0.501 175.184 174.700 -0.028 0.000 1.022 405 T CA 0.192 62.277 62.100 -0.025 0.000 0.980 405 T CB 0.274 69.127 68.868 -0.026 0.000 1.044 405 T HN 0.413 nan 8.240 nan 0.000 0.501 406 V N 0.611 120.507 119.914 -0.030 0.000 3.441 406 V HA 0.503 4.622 4.120 -0.000 0.000 0.300 406 V C 0.697 176.774 176.094 -0.029 0.000 1.091 406 V CA -1.040 61.241 62.300 -0.032 0.000 1.099 406 V CB 0.742 32.543 31.823 -0.036 0.000 1.138 406 V HN 0.154 nan 8.190 nan 0.000 0.471 407 S N 0.354 116.036 115.700 -0.030 0.000 2.466 407 S HA 0.195 4.665 4.470 -0.000 0.000 0.286 407 S C 1.152 175.736 174.600 -0.027 0.000 1.221 407 S CA 0.010 58.194 58.200 -0.028 0.000 1.091 407 S CB -0.245 62.938 63.200 -0.029 0.000 0.956 407 S HN 0.783 nan 8.310 nan 0.000 0.501 408 R N 3.298 123.784 120.500 -0.024 0.000 2.096 408 R HA -0.056 4.284 4.340 -0.000 0.000 0.235 408 R C 2.250 178.537 176.300 -0.022 0.000 1.127 408 R CA 1.587 57.675 56.100 -0.020 0.000 0.968 408 R CB -0.086 30.203 30.300 -0.017 0.000 0.861 408 R HN 0.716 nan 8.270 nan 0.000 0.440 409 E N 0.094 120.279 120.200 -0.025 0.000 2.051 409 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 409 E C 1.973 178.553 176.600 -0.033 0.000 0.991 409 E CA 1.010 57.394 56.400 -0.028 0.000 0.799 409 E CB 0.205 29.888 29.700 -0.028 0.000 0.748 409 E HN 0.283 nan 8.360 nan 0.000 0.449 410 Q N 0.232 120.012 119.800 -0.035 0.000 2.123 410 Q HA -0.115 4.225 4.340 -0.000 0.000 0.199 410 Q C 2.246 178.216 176.000 -0.051 0.000 0.966 410 Q CA 0.527 56.305 55.803 -0.042 0.000 0.845 410 Q CB -0.347 28.368 28.738 -0.038 0.000 0.907 410 Q HN 0.228 nan 8.270 nan 0.000 0.439 411 L N 0.556 121.752 121.223 -0.044 0.000 2.093 411 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 411 L C 2.018 178.848 176.870 -0.065 0.000 1.085 411 L CA 1.634 56.445 54.840 -0.049 0.000 0.755 411 L CB -0.665 41.375 42.059 -0.032 0.000 0.904 411 L HN -0.025 nan 8.230 nan 0.000 0.435 412 S N -0.258 115.413 115.700 -0.048 0.000 2.355 412 S HA -0.096 4.374 4.470 -0.000 0.000 0.222 412 S C 1.982 176.530 174.600 -0.088 0.000 1.031 412 S CA 1.674 59.846 58.200 -0.047 0.000 0.993 412 S CB -0.373 62.819 63.200 -0.013 0.000 0.859 412 S HN 0.480 nan 8.310 nan 0.000 0.453 413 I N 1.654 122.176 120.570 -0.080 0.000 2.226 413 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 413 I C 2.685 178.717 176.117 -0.143 0.000 1.100 413 I CA 1.112 62.356 61.300 -0.095 0.000 1.374 413 I CB -0.482 37.476 38.000 -0.070 0.000 1.057 413 I HN 0.268 nan 8.210 nan 0.000 0.413 414 A N 0.883 123.618 122.820 -0.142 0.000 1.902 414 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 414 A C 2.282 179.689 177.584 -0.295 0.000 1.181 414 A CA 1.441 53.375 52.037 -0.172 0.000 0.623 414 A CB -0.818 18.108 19.000 -0.124 0.000 0.818 414 A HN 0.381 nan 8.150 nan 0.000 0.443 415 L N -1.171 119.835 121.223 -0.361 0.000 2.056 415 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 415 L C 2.539 178.841 176.870 -0.947 0.000 1.078 415 L CA 1.070 55.469 54.840 -0.735 0.000 0.749 415 L CB -0.505 41.209 42.059 -0.576 0.000 0.901 415 L HN 0.466 nan 8.230 nan 0.000 0.433 416 L N -0.753 120.188 121.223 -0.471 0.000 2.017 416 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 416 L C 2.532 179.208 176.870 -0.324 0.000 1.073 416 L CA 1.842 56.497 54.840 -0.309 0.000 0.745 416 L CB -0.499 41.480 42.059 -0.134 0.000 0.894 416 L HN 0.072 nan 8.230 nan 0.000 0.432 417 S N -1.295 114.231 115.700 -0.289 0.000 2.406 417 S HA -0.131 4.339 4.470 -0.000 0.000 0.228 417 S C 1.743 176.144 174.600 -0.332 0.000 1.020 417 S CA 1.421 59.473 58.200 -0.247 0.000 0.965 417 S CB -0.380 62.712 63.200 -0.179 0.000 0.798 417 S HN 0.601 nan 8.310 nan 0.000 0.488 418 T N 2.216 116.510 114.554 -0.432 0.000 2.701 418 T HA -0.015 4.335 4.350 -0.000 0.000 0.263 418 T C 1.394 175.580 174.700 -0.857 0.000 1.040 418 T CA 1.075 62.860 62.100 -0.525 0.000 1.147 418 T CB -0.405 68.210 68.868 -0.422 0.000 0.865 418 T HN 0.282 nan 8.240 nan 0.000 0.426 419 F N 1.400 120.868 119.950 -0.804 0.000 2.126 419 F HA 0.061 4.588 4.527 -0.000 0.000 0.299 419 F C 2.150 177.438 175.800 -0.854 0.000 1.096 419 F CA 0.088 57.515 58.000 -0.955 0.000 1.255 419 F CB -1.420 37.022 39.000 -0.930 0.000 0.997 419 F HN 0.104 nan 8.300 nan 0.000 0.479 420 L N 0.127 121.097 121.223 -0.421 0.000 2.353 420 L HA -0.200 4.140 4.340 -0.000 0.000 0.220 420 L C 2.465 179.256 176.870 -0.132 0.000 1.133 420 L CA 1.149 55.878 54.840 -0.184 0.000 0.798 420 L CB -0.644 41.341 42.059 -0.123 0.000 0.922 420 L HN 0.328 nan 8.230 nan 0.000 0.445 421 Q N -0.887 118.745 119.800 -0.280 0.000 2.398 421 Q HA -0.086 4.254 4.340 -0.000 0.000 0.204 421 Q C 1.912 177.965 176.000 0.088 0.000 0.932 421 Q CA 0.859 56.589 55.803 -0.121 0.000 0.916 421 Q CB -0.262 28.384 28.738 -0.153 0.000 1.024 421 Q HN 0.479 nan 8.270 nan 0.000 0.504 422 F N 1.939 121.914 119.950 0.040 0.000 2.234 422 F HA 0.126 4.653 4.527 -0.000 0.000 0.296 422 F C 1.652 177.495 175.800 0.072 0.000 1.089 422 F CA 0.253 58.289 58.000 0.060 0.000 1.343 422 F CB -0.183 38.761 39.000 -0.094 0.000 1.040 422 F HN 0.332 nan 8.300 nan 0.000 0.498 423 G N 0.131 109.102 108.800 0.284 0.000 2.806 423 G HA2 0.047 4.007 3.960 -0.000 0.000 0.236 423 G HA3 0.047 4.007 3.960 -0.000 0.000 0.236 423 G C 0.562 175.592 174.900 0.216 0.000 1.387 423 G CA -0.243 44.992 45.100 0.225 0.000 0.884 423 G HN 1.204 nan 8.290 nan 0.000 0.560 424 G N -2.386 106.509 108.800 0.159 0.000 2.147 424 G HA2 0.490 4.450 3.960 -0.000 0.000 0.128 424 G HA3 0.490 4.450 3.960 -0.000 0.000 0.128 424 G C 1.768 176.743 174.900 0.124 0.000 1.026 424 G CA 0.706 45.880 45.100 0.124 0.000 0.693 424 G HN 3.071 nan 8.290 nan 0.000 0.499 425 G N -0.679 108.198 108.800 0.129 0.000 2.184 425 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.264 425 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.264 425 G C 0.480 175.438 174.900 0.097 0.000 0.975 425 G CA 1.396 46.560 45.100 0.107 0.000 0.642 425 G HN 1.203 nan 8.290 nan 0.000 0.536 426 R N -0.513 120.049 120.500 0.104 0.000 2.490 426 R HA 0.569 4.909 4.340 -0.000 0.000 0.278 426 R C -0.540 175.656 176.300 -0.174 0.000 1.069 426 R CA -0.738 55.328 56.100 -0.057 0.000 1.080 426 R CB 0.361 30.578 30.300 -0.139 0.000 1.030 426 R HN 0.213 nan 8.270 nan 0.000 0.491 427 Y N 3.501 123.580 120.300 -0.369 0.000 2.331 427 Y HA 0.315 4.865 4.550 -0.000 0.000 0.338 427 Y C -1.529 174.088 175.900 -0.472 0.000 0.992 427 Y CA -0.472 57.472 58.100 -0.260 0.000 1.121 427 Y CB 0.786 39.194 38.460 -0.088 0.000 1.184 427 Y HN 0.491 nan 8.280 nan 0.000 0.469 428 Y N 4.369 124.534 120.300 -0.225 0.000 2.509 428 Y HA 0.618 5.168 4.550 -0.000 0.000 0.341 428 Y C -0.327 175.480 175.900 -0.155 0.000 1.038 428 Y CA -1.097 56.947 58.100 -0.093 0.000 1.089 428 Y CB 2.037 40.513 38.460 0.026 0.000 1.241 428 Y HN 0.471 nan 8.280 nan 0.000 0.468 429 K N 1.837 122.308 120.400 0.119 0.000 2.557 429 K HA 0.426 4.746 4.320 -0.000 0.000 0.261 429 K C -1.963 174.701 176.600 0.105 0.000 0.932 429 K CA -0.687 55.644 56.287 0.072 0.000 0.829 429 K CB 1.548 34.072 32.500 0.039 0.000 1.358 429 K HN 0.541 nan 8.250 nan 0.000 0.430 430 I N 3.988 124.616 120.570 0.096 0.000 2.416 430 I HA 0.204 4.374 4.170 -0.000 0.000 0.288 430 I C -0.355 175.857 176.117 0.158 0.000 1.051 430 I CA -0.083 61.282 61.300 0.107 0.000 1.375 430 I CB 0.028 38.058 38.000 0.050 0.000 1.407 430 I HN 0.513 nan 8.210 nan 0.000 0.516 431 F N 6.327 126.283 119.950 0.011 0.000 2.382 431 F HA 0.354 4.881 4.527 -0.000 0.000 0.361 431 F C 0.333 176.178 175.800 0.076 0.000 1.109 431 F CA -0.554 57.452 58.000 0.010 0.000 1.031 431 F CB 0.857 39.842 39.000 -0.027 0.000 1.234 431 F HN 0.446 nan 8.300 nan 0.000 0.445 432 E N 5.681 125.653 120.200 -0.379 0.000 2.130 432 E HA 0.089 4.439 4.350 -0.000 0.000 0.284 432 E C 0.412 176.702 176.600 -0.516 0.000 1.018 432 E CA -0.202 55.987 56.400 -0.351 0.000 0.817 432 E CB 0.489 30.036 29.700 -0.255 0.000 1.078 432 E HN 0.725 nan 8.360 nan 0.000 0.396 433 H N 2.549 121.488 119.070 -0.219 0.000 2.547 433 H HA 0.103 4.659 4.556 -0.000 0.000 0.272 433 H C 0.057 175.362 175.328 -0.039 0.000 0.971 433 H CA 0.195 56.167 56.048 -0.126 0.000 1.245 433 H CB 0.048 29.889 29.762 0.132 0.000 1.440 433 H HN 0.546 nan 8.280 nan 0.000 0.540 434 N N 1.432 119.867 118.700 -0.441 0.000 2.710 434 N HA -0.304 4.436 4.740 -0.000 0.000 0.249 434 N C -0.255 175.282 175.510 0.044 0.000 1.059 434 N CA 0.712 53.645 53.050 -0.194 0.000 0.720 434 N CB -1.179 37.237 38.487 -0.119 0.000 0.983 434 N HN 0.539 nan 8.380 nan 0.000 0.544 435 N N -2.036 116.874 118.700 0.350 0.000 2.815 435 N HA -0.222 4.518 4.740 -0.000 0.000 0.247 435 N C -0.949 174.684 175.510 0.206 0.000 1.030 435 N CA 1.614 54.896 53.050 0.388 0.000 0.881 435 N CB -0.302 38.324 38.487 0.232 0.000 1.134 435 N HN 0.489 nan 8.380 nan 0.000 0.582 436 K N -0.494 120.001 120.400 0.157 0.000 2.298 436 K HA 0.230 4.550 4.320 -0.000 0.000 0.280 436 K C 1.383 178.026 176.600 0.071 0.000 1.032 436 K CA 0.334 56.672 56.287 0.085 0.000 0.958 436 K CB 0.589 33.121 32.500 0.053 0.000 0.978 436 K HN 0.073 nan 8.250 nan 0.000 0.472 437 T N 1.875 116.449 114.554 0.034 0.000 2.821 437 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 437 T C 1.000 175.708 174.700 0.014 0.000 1.046 437 T CA 1.291 63.392 62.100 0.001 0.000 1.139 437 T CB -0.101 68.762 68.868 -0.009 0.000 0.871 437 T HN 0.607 nan 8.240 nan 0.000 0.454 438 E N 1.195 121.413 120.200 0.029 0.000 2.097 438 E HA -0.114 4.236 4.350 -0.000 0.000 0.196 438 E C 2.170 178.822 176.600 0.087 0.000 1.000 438 E CA 0.992 57.417 56.400 0.041 0.000 0.804 438 E CB -0.416 29.306 29.700 0.037 0.000 0.740 438 E HN 0.454 nan 8.360 nan 0.000 0.454 439 L N 0.468 121.762 121.223 0.118 0.000 2.049 439 L HA -0.110 4.230 4.340 -0.000 0.000 0.203 439 L C 2.599 179.648 176.870 0.298 0.000 1.074 439 L CA 0.576 55.560 54.840 0.240 0.000 0.749 439 L CB -0.451 41.686 42.059 0.130 0.000 0.907 439 L HN 0.092 nan 8.230 nan 0.000 0.439 440 L N 0.236 121.544 121.223 0.142 0.000 2.137 440 L HA -0.256 4.084 4.340 -0.000 0.000 0.213 440 L C 2.723 179.533 176.870 -0.100 0.000 1.085 440 L CA 1.702 56.511 54.840 -0.052 0.000 0.760 440 L CB -0.618 41.291 42.059 -0.250 0.000 0.893 440 L HN 0.432 nan 8.230 nan 0.000 0.434 441 S N -1.082 114.594 115.700 -0.039 0.000 2.522 441 S HA 0.007 4.477 4.470 -0.000 0.000 0.227 441 S C 1.699 176.275 174.600 -0.039 0.000 0.986 441 S CA 0.305 58.468 58.200 -0.062 0.000 0.929 441 S CB -0.244 62.928 63.200 -0.047 0.000 0.769 441 S HN 0.418 nan 8.310 nan 0.000 0.529 442 L N 0.439 121.682 121.223 0.033 0.000 2.446 442 L HA 0.258 4.598 4.340 -0.000 0.000 0.219 442 L C 2.147 178.993 176.870 -0.039 0.000 1.116 442 L CA 0.223 55.066 54.840 0.005 0.000 0.844 442 L CB -0.469 41.691 42.059 0.169 0.000 0.970 442 L HN 0.275 nan 8.230 nan 0.000 0.457 443 I N -0.141 120.386 120.570 -0.071 0.000 2.145 443 I HA -0.343 3.827 4.170 -0.000 0.000 0.244 443 I C 2.511 178.585 176.117 -0.071 0.000 1.075 443 I CA 1.384 62.605 61.300 -0.131 0.000 1.332 443 I CB -0.249 37.673 38.000 -0.131 0.000 1.033 443 I HN 0.370 nan 8.210 nan 0.000 0.410 444 Q N 0.131 119.881 119.800 -0.084 0.000 2.369 444 Q HA -0.144 4.196 4.340 -0.000 0.000 0.206 444 Q C 1.630 177.577 176.000 -0.088 0.000 0.963 444 Q CA 1.014 56.776 55.803 -0.068 0.000 0.894 444 Q CB -0.284 28.414 28.738 -0.067 0.000 0.965 444 Q HN 0.553 nan 8.270 nan 0.000 0.475 445 D N -0.283 120.031 120.400 -0.143 0.000 2.097 445 D HA -0.095 4.545 4.640 -0.000 0.000 0.197 445 D C 1.743 177.876 176.300 -0.279 0.000 0.984 445 D CA 0.791 54.651 54.000 -0.235 0.000 0.826 445 D CB -0.283 40.312 40.800 -0.343 0.000 0.973 445 D HN 0.217 nan 8.370 nan 0.000 0.460 446 F N 1.166 121.008 119.950 -0.180 0.000 2.102 446 F HA -0.102 4.425 4.527 -0.000 0.000 0.298 446 F C 2.523 178.226 175.800 -0.161 0.000 1.105 446 F CA 0.669 58.553 58.000 -0.193 0.000 1.239 446 F CB -0.265 38.572 39.000 -0.272 0.000 0.991 446 F HN -0.095 nan 8.300 nan 0.000 0.474 447 I N -0.328 120.263 120.570 0.035 0.000 2.208 447 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 447 I C 2.721 178.837 176.117 -0.002 0.000 1.097 447 I CA 1.512 62.814 61.300 0.003 0.000 1.363 447 I CB -1.226 36.779 38.000 0.009 0.000 1.051 447 I HN 0.212 nan 8.210 nan 0.000 0.413 448 G N 0.072 108.852 108.800 -0.034 0.000 2.448 448 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.219 448 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.219 448 G C 1.584 176.453 174.900 -0.053 0.000 1.127 448 G CA 0.864 45.938 45.100 -0.043 0.000 0.766 448 G HN 0.428 nan 8.290 nan 0.000 0.552 449 S N -0.194 115.463 115.700 -0.070 0.000 2.593 449 S HA 0.347 4.817 4.470 -0.000 0.000 0.217 449 S C 1.817 176.395 174.600 -0.038 0.000 0.966 449 S CA 0.744 58.900 58.200 -0.074 0.000 0.914 449 S CB 0.195 63.323 63.200 -0.120 0.000 0.776 449 S HN 1.197 nan 8.310 nan 0.000 0.523 450 G N 1.453 110.242 108.800 -0.019 0.000 2.175 450 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 450 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 450 G C 0.154 175.014 174.900 -0.066 0.000 0.982 450 G CA 0.121 45.215 45.100 -0.010 0.000 0.641 450 G HN 0.511 nan 8.290 nan 0.000 0.527 451 S N -0.112 115.543 115.700 -0.076 0.000 2.603 451 S HA 0.594 5.064 4.470 -0.000 0.000 0.268 451 S C 0.691 175.048 174.600 -0.405 0.000 1.317 451 S CA 0.201 58.304 58.200 -0.161 0.000 1.012 451 S CB 1.760 64.990 63.200 0.051 0.000 0.926 451 S HN 1.370 nan 8.310 nan 0.000 0.539 452 G N 1.223 109.653 108.800 -0.617 0.000 2.370 452 G HA2 0.579 4.539 3.960 -0.000 0.000 0.317 452 G HA3 0.579 4.539 3.960 -0.000 0.000 0.317 452 G C -0.920 173.801 174.900 -0.298 0.000 1.162 452 G CA -0.608 43.939 45.100 -0.922 0.000 0.922 452 G HN 0.574 nan 8.290 nan 0.000 0.454 453 L N 3.620 124.698 121.223 -0.243 0.000 2.296 453 L HA 0.446 4.786 4.340 -0.000 0.000 0.286 453 L C -0.176 176.805 176.870 0.186 0.000 1.023 453 L CA -0.946 53.882 54.840 -0.019 0.000 0.812 453 L CB 1.936 43.930 42.059 -0.109 0.000 1.223 453 L HN 0.285 nan 8.230 nan 0.000 0.421 454 I N 5.115 125.826 120.570 0.236 0.000 2.297 454 I HA 0.311 4.481 4.170 -0.000 0.000 0.291 454 I C 0.025 176.278 176.117 0.227 0.000 1.033 454 I CA -0.155 61.300 61.300 0.258 0.000 1.253 454 I CB 1.229 39.343 38.000 0.191 0.000 1.396 454 I HN 0.499 nan 8.210 nan 0.000 0.476 455 I N 9.231 129.944 120.570 0.239 0.000 2.306 455 I HA 0.200 4.370 4.170 -0.000 0.000 0.288 455 I C -1.043 175.179 176.117 0.176 0.000 1.036 455 I CA -1.666 59.794 61.300 0.267 0.000 1.221 455 I CB 1.577 39.793 38.000 0.360 0.000 1.385 455 I HN 0.283 nan 8.210 nan 0.000 0.472 456 P HA -0.183 nan 4.420 nan 0.000 0.218 456 P C -0.497 176.828 177.300 0.041 0.000 1.150 456 P CA 1.577 64.709 63.100 0.055 0.000 0.841 456 P CB -0.177 31.530 31.700 0.012 0.000 0.784 457 D N -4.233 116.214 120.400 0.079 0.000 2.653 457 D HA 0.193 4.833 4.640 -0.000 0.000 0.258 457 D C -0.738 175.644 176.300 0.137 0.000 1.252 457 D CA -0.903 53.131 54.000 0.056 0.000 0.777 457 D CB 0.310 41.117 40.800 0.013 0.000 1.339 457 D HN -0.089 nan 8.370 nan 0.000 0.422 458 Q N -0.269 119.521 119.800 -0.017 0.000 2.443 458 Q HA 0.405 4.745 4.340 -0.000 0.000 0.232 458 Q C -0.660 175.364 176.000 0.040 0.000 1.026 458 Q CA -0.482 55.188 55.803 -0.222 0.000 0.924 458 Q CB 0.653 29.184 28.738 -0.345 0.000 1.256 458 Q HN 0.657 nan 8.270 nan 0.000 0.519 459 W N -0.496 120.863 121.300 0.098 0.000 2.516 459 W HA 0.532 5.192 4.660 -0.000 0.000 0.343 459 W C -0.301 176.254 176.519 0.059 0.000 1.094 459 W CA -1.155 56.246 57.345 0.093 0.000 1.250 459 W CB 0.335 29.698 29.460 -0.162 0.000 1.308 459 W HN 0.369 nan 8.180 nan 0.000 0.588 460 E N 1.511 121.885 120.200 0.290 0.000 2.415 460 E HA -0.043 4.307 4.350 -0.000 0.000 0.262 460 E C 0.990 177.731 176.600 0.235 0.000 1.038 460 E CA 0.297 56.806 56.400 0.181 0.000 0.921 460 E CB 0.440 30.225 29.700 0.142 0.000 0.950 460 E HN 0.426 nan 8.360 nan 0.000 0.438 461 D N 1.877 122.365 120.400 0.147 0.000 2.158 461 D HA -0.214 4.426 4.640 -0.000 0.000 0.197 461 D C 1.031 177.418 176.300 0.145 0.000 0.995 461 D CA 1.708 55.797 54.000 0.148 0.000 0.846 461 D CB -0.297 40.553 40.800 0.085 0.000 0.941 461 D HN 0.611 nan 8.370 nan 0.000 0.456 462 D N 0.332 120.800 120.400 0.114 0.000 2.218 462 D HA -0.149 4.491 4.640 -0.000 0.000 0.204 462 D C 1.506 177.853 176.300 0.079 0.000 0.976 462 D CA 0.952 55.002 54.000 0.084 0.000 0.853 462 D CB -0.105 40.735 40.800 0.066 0.000 0.939 462 D HN 0.032 nan 8.370 nan 0.000 0.481 463 K N -0.032 120.435 120.400 0.112 0.000 2.361 463 K HA -0.023 4.297 4.320 -0.000 0.000 0.196 463 K C 1.239 177.813 176.600 -0.043 0.000 1.039 463 K CA 0.618 56.928 56.287 0.038 0.000 1.001 463 K CB -0.077 32.453 32.500 0.050 0.000 0.795 463 K HN 0.213 nan 8.250 nan 0.000 0.495 464 D N 1.577 122.057 120.400 0.133 0.000 2.191 464 D HA -0.187 4.453 4.640 -0.000 0.000 0.195 464 D C 1.613 177.909 176.300 -0.007 0.000 1.003 464 D CA 2.116 56.217 54.000 0.168 0.000 0.867 464 D CB 0.119 41.116 40.800 0.328 0.000 0.926 464 D HN 0.165 nan 8.370 nan 0.000 0.450 465 S N -1.038 114.661 115.700 -0.002 0.000 2.469 465 S HA -0.120 4.350 4.470 -0.000 0.000 0.238 465 S C 2.035 176.588 174.600 -0.079 0.000 0.998 465 S CA 0.910 59.097 58.200 -0.022 0.000 0.957 465 S CB -0.384 62.814 63.200 -0.003 0.000 0.764 465 S HN 0.188 nan 8.310 nan 0.000 0.514 466 V N 1.092 120.919 119.914 -0.145 0.000 2.970 466 V HA 0.099 4.219 4.120 -0.000 0.000 0.260 466 V C 0.776 176.733 176.094 -0.229 0.000 1.100 466 V CA 0.581 62.777 62.300 -0.174 0.000 1.122 466 V CB -0.447 31.256 31.823 -0.199 0.000 0.721 466 V HN 0.440 nan 8.190 nan 0.000 0.483 467 V N 0.534 120.262 119.914 -0.310 0.000 2.417 467 V HA 0.677 4.797 4.120 -0.000 0.000 0.291 467 V C 0.728 176.735 176.094 -0.145 0.000 1.024 467 V CA -0.535 61.569 62.300 -0.327 0.000 0.861 467 V CB 1.045 32.440 31.823 -0.714 0.000 0.985 467 V HN 0.313 nan 8.190 nan 0.000 0.436 468 G N 3.233 111.974 108.800 -0.098 0.000 2.483 468 G HA2 0.320 4.280 3.960 -0.000 0.000 0.248 468 G HA3 0.320 4.280 3.960 -0.000 0.000 0.248 468 G C 0.728 175.623 174.900 -0.008 0.000 1.248 468 G CA -0.313 44.765 45.100 -0.037 0.000 0.838 468 G HN 0.765 nan 8.290 nan 0.000 0.566 469 K N 1.193 121.605 120.400 0.020 0.000 2.374 469 K HA 0.027 4.347 4.320 -0.000 0.000 0.196 469 K C 0.841 177.429 176.600 -0.020 0.000 1.023 469 K CA -0.152 56.154 56.287 0.032 0.000 1.103 469 K CB -0.135 32.398 32.500 0.056 0.000 0.848 469 K HN 0.478 nan 8.250 nan 0.000 0.528 470 Q N 2.594 122.388 119.800 -0.010 0.000 2.239 470 Q HA -0.022 4.318 4.340 -0.000 0.000 0.286 470 Q C -0.577 175.395 176.000 -0.046 0.000 1.102 470 Q CA 1.067 56.866 55.803 -0.007 0.000 0.936 470 Q CB -0.483 28.267 28.738 0.020 0.000 1.127 470 Q HN 0.458 nan 8.270 nan 0.000 0.380 471 N N 1.298 119.933 118.700 -0.108 0.000 2.741 471 N HA -0.191 4.549 4.740 -0.000 0.000 0.251 471 N C -1.266 173.907 175.510 -0.561 0.000 1.112 471 N CA 0.337 53.254 53.050 -0.222 0.000 0.750 471 N CB -0.845 37.765 38.487 0.205 0.000 1.119 471 N HN 0.297 nan 8.380 nan 0.000 0.561 472 V N 1.742 121.323 119.914 -0.556 0.000 2.350 472 V HA 0.360 4.480 4.120 -0.000 0.000 0.276 472 V C -0.287 175.530 176.094 -0.463 0.000 1.028 472 V CA -0.280 61.835 62.300 -0.308 0.000 0.860 472 V CB 0.446 32.261 31.823 -0.013 0.000 0.990 472 V HN 0.084 nan 8.190 nan 0.000 0.453 473 Y N 4.237 124.610 120.300 0.122 0.000 2.393 473 Y HA 0.542 5.092 4.550 -0.000 0.000 0.341 473 Y C 0.005 175.895 175.900 -0.015 0.000 0.988 473 Y CA -0.879 57.249 58.100 0.047 0.000 1.078 473 Y CB 1.783 40.258 38.460 0.026 0.000 1.203 473 Y HN 0.357 nan 8.280 nan 0.000 0.453 474 L N 5.051 126.323 121.223 0.081 0.000 2.264 474 L HA 0.404 4.744 4.340 -0.000 0.000 0.289 474 L C -1.303 175.533 176.870 -0.056 0.000 1.044 474 L CA -0.935 53.898 54.840 -0.011 0.000 0.807 474 L CB 1.127 43.165 42.059 -0.036 0.000 1.192 474 L HN 0.609 nan 8.230 nan 0.000 0.425 475 L N 5.475 126.669 121.223 -0.049 0.000 2.265 475 L HA 0.512 4.852 4.340 -0.000 0.000 0.289 475 L C -0.881 175.959 176.870 -0.051 0.000 1.033 475 L CA 0.473 55.276 54.840 -0.062 0.000 0.814 475 L CB 1.178 43.221 42.059 -0.027 0.000 1.203 475 L HN 0.712 nan 8.230 nan 0.000 0.423 476 D N 0.542 120.910 120.400 -0.053 0.000 2.725 476 D HA 0.240 4.880 4.640 -0.000 0.000 0.292 476 D C 0.493 176.772 176.300 -0.035 0.000 1.288 476 D CA 0.381 54.355 54.000 -0.043 0.000 0.784 476 D CB 1.379 42.151 40.800 -0.047 0.000 1.308 476 D HN 0.497 nan 8.370 nan 0.000 0.429 477 T N -1.645 112.892 114.554 -0.028 0.000 3.067 477 T HA 0.146 4.496 4.350 -0.000 0.000 0.261 477 T C 1.181 175.871 174.700 -0.018 0.000 1.110 477 T CA 0.395 62.483 62.100 -0.021 0.000 1.113 477 T CB -0.063 68.795 68.868 -0.017 0.000 0.917 477 T HN 0.240 nan 8.240 nan 0.000 0.499 478 S N 1.686 117.374 115.700 -0.021 0.000 2.580 478 S HA 0.136 4.606 4.470 -0.000 0.000 0.266 478 S C 1.680 176.274 174.600 -0.010 0.000 1.354 478 S CA 0.037 58.228 58.200 -0.015 0.000 1.008 478 S CB 0.615 63.804 63.200 -0.018 0.000 0.898 478 S HN 0.583 nan 8.310 nan 0.000 0.555 479 S N 1.325 117.023 115.700 -0.003 0.000 2.489 479 S HA -0.028 4.442 4.470 -0.000 0.000 0.228 479 S C 1.482 176.087 174.600 0.008 0.000 0.995 479 S CA 0.665 58.868 58.200 0.003 0.000 0.934 479 S CB -0.488 62.716 63.200 0.007 0.000 0.771 479 S HN 0.876 nan 8.310 nan 0.000 0.522 480 S N 0.978 116.681 115.700 0.004 0.000 2.605 480 S HA 0.606 5.076 4.470 -0.000 0.000 0.217 480 S C 0.572 175.176 174.600 0.006 0.000 0.958 480 S CA -0.208 57.999 58.200 0.011 0.000 0.919 480 S CB -0.267 62.939 63.200 0.010 0.000 0.780 480 S HN 0.665 nan 8.310 nan 0.000 0.507 481 A N 1.465 124.279 122.820 -0.010 0.000 2.363 481 A HA 0.356 4.676 4.320 -0.000 0.000 0.270 481 A C 0.907 178.470 177.584 -0.035 0.000 1.121 481 A CA -0.488 51.532 52.037 -0.029 0.000 0.800 481 A CB 0.255 19.226 19.000 -0.048 0.000 1.052 481 A HN 0.336 nan 8.150 nan 0.000 0.493 482 D N 1.271 121.646 120.400 -0.042 0.000 2.144 482 D HA -0.060 4.580 4.640 -0.000 0.000 0.200 482 D C 0.177 176.286 176.300 -0.318 0.000 0.978 482 D CA 1.561 55.523 54.000 -0.063 0.000 0.833 482 D CB 0.120 40.955 40.800 0.058 0.000 0.961 482 D HN 0.574 nan 8.370 nan 0.000 0.470 483 I N 1.437 121.771 120.570 -0.394 0.000 2.390 483 I HA 0.133 4.303 4.170 -0.000 0.000 0.283 483 I C -0.048 175.961 176.117 -0.179 0.000 1.016 483 I CA -0.479 60.564 61.300 -0.429 0.000 1.151 483 I CB 1.691 39.375 38.000 -0.526 0.000 1.293 483 I HN -0.224 nan 8.210 nan 0.000 0.458 484 Q N 6.602 126.340 119.800 -0.103 0.000 2.294 484 Q HA 0.450 4.790 4.340 -0.000 0.000 0.257 484 Q C -0.994 174.988 176.000 -0.030 0.000 0.955 484 Q CA -0.524 55.249 55.803 -0.050 0.000 0.936 484 Q CB 1.113 29.837 28.738 -0.023 0.000 1.188 484 Q HN 0.617 nan 8.270 nan 0.000 0.420 485 L N 3.428 124.636 121.223 -0.026 0.000 2.417 485 L HA 0.077 4.417 4.340 -0.000 0.000 0.268 485 L C 1.240 178.108 176.870 -0.003 0.000 1.158 485 L CA -0.198 54.635 54.840 -0.012 0.000 0.819 485 L CB 0.851 42.900 42.059 -0.017 0.000 1.112 485 L HN 0.805 nan 8.230 nan 0.000 0.458 486 E N 1.397 121.601 120.200 0.007 0.000 2.046 486 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 486 E C 0.333 176.933 176.600 -0.001 0.000 0.982 486 E CA 0.996 57.402 56.400 0.010 0.000 0.800 486 E CB 0.345 30.060 29.700 0.025 0.000 0.756 486 E HN 0.653 nan 8.360 nan 0.000 0.449 487 S N -2.320 113.375 115.700 -0.008 0.000 2.618 487 S HA 0.696 5.166 4.470 -0.000 0.000 0.277 487 S C 0.694 175.281 174.600 -0.022 0.000 1.138 487 S CA -0.424 57.766 58.200 -0.016 0.000 0.844 487 S CB 1.231 64.418 63.200 -0.022 0.000 1.127 487 S HN 0.143 nan 8.310 nan 0.000 0.474 488 A N 0.714 123.521 122.820 -0.023 0.000 2.015 488 A HA 0.038 4.358 4.320 -0.000 0.000 0.219 488 A C 1.262 178.827 177.584 -0.031 0.000 1.163 488 A CA 1.629 53.651 52.037 -0.025 0.000 0.646 488 A CB -0.841 18.145 19.000 -0.023 0.000 0.806 488 A HN 0.934 nan 8.150 nan 0.000 0.448 489 D N -0.535 119.843 120.400 -0.037 0.000 2.463 489 D HA 0.091 4.731 4.640 -0.000 0.000 0.224 489 D C 0.264 176.522 176.300 -0.070 0.000 1.174 489 D CA -0.362 53.609 54.000 -0.048 0.000 0.829 489 D CB -0.830 39.943 40.800 -0.045 0.000 0.993 489 D HN 0.512 nan 8.370 nan 0.000 0.497 490 E N 2.233 122.393 120.200 -0.068 0.000 2.608 490 E HA 0.004 4.354 4.350 -0.000 0.000 0.259 490 E C -1.860 174.654 176.600 -0.143 0.000 0.951 490 E CA -1.233 55.106 56.400 -0.103 0.000 0.945 490 E CB 0.555 30.229 29.700 -0.044 0.000 0.916 490 E HN 0.075 nan 8.360 nan 0.000 0.477 491 P HA -0.110 nan 4.420 nan 0.000 0.267 491 P C 1.052 178.291 177.300 -0.101 0.000 1.200 491 P CA -0.060 62.900 63.100 -0.233 0.000 0.772 491 P CB 0.553 32.022 31.700 -0.385 0.000 0.855 492 I N 2.033 122.574 120.570 -0.047 0.000 2.113 492 I HA -0.315 3.855 4.170 -0.000 0.000 0.242 492 I C 2.461 178.599 176.117 0.035 0.000 1.057 492 I CA 2.760 64.054 61.300 -0.011 0.000 1.314 492 I CB -2.196 35.789 38.000 -0.024 0.000 1.022 492 I HN 0.448 nan 8.210 nan 0.000 0.408 493 S N 0.270 116.012 115.700 0.070 0.000 2.383 493 S HA -0.243 4.227 4.470 -0.000 0.000 0.229 493 S C 1.932 176.627 174.600 0.157 0.000 1.030 493 S CA 1.444 59.704 58.200 0.101 0.000 1.002 493 S CB -1.132 62.138 63.200 0.117 0.000 0.829 493 S HN 0.565 nan 8.310 nan 0.000 0.467 494 H N 0.985 120.052 119.070 -0.006 0.000 2.357 494 H HA 0.087 4.643 4.556 -0.000 0.000 0.301 494 H C 2.165 177.498 175.328 0.009 0.000 1.082 494 H CA 1.469 57.518 56.048 0.002 0.000 1.342 494 H CB -0.163 29.599 29.762 -0.001 0.000 1.389 494 H HN 0.419 nan 8.280 nan 0.000 0.511 495 I N 0.506 121.157 120.570 0.136 0.000 2.252 495 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 495 I C 2.452 178.612 176.117 0.072 0.000 1.102 495 I CA 0.675 62.019 61.300 0.074 0.000 1.385 495 I CB -0.206 37.813 38.000 0.032 0.000 1.064 495 I HN 0.039 nan 8.210 nan 0.000 0.414 496 V N 0.674 120.623 119.914 0.057 0.000 2.332 496 V HA -0.355 3.765 4.120 -0.000 0.000 0.248 496 V C 2.519 178.683 176.094 0.116 0.000 1.055 496 V CA 2.255 64.588 62.300 0.054 0.000 1.038 496 V CB -0.792 31.030 31.823 -0.001 0.000 0.651 496 V HN 0.521 nan 8.190 nan 0.000 0.450 497 Q N -0.086 119.769 119.800 0.092 0.000 2.084 497 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 497 Q C 2.363 178.435 176.000 0.120 0.000 0.978 497 Q CA 1.721 57.580 55.803 0.095 0.000 0.844 497 Q CB -0.086 28.672 28.738 0.033 0.000 0.898 497 Q HN 0.575 nan 8.270 nan 0.000 0.426 498 K N -0.422 120.041 120.400 0.104 0.000 2.063 498 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 498 K C 2.042 178.736 176.600 0.156 0.000 1.048 498 K CA 1.611 57.962 56.287 0.107 0.000 0.928 498 K CB -0.096 32.445 32.500 0.070 0.000 0.713 498 K HN 0.136 nan 8.250 nan 0.000 0.442 499 V N 0.906 120.923 119.914 0.172 0.000 2.453 499 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 499 V C 2.269 178.593 176.094 0.383 0.000 1.048 499 V CA 1.203 63.646 62.300 0.238 0.000 1.049 499 V CB -0.112 31.866 31.823 0.258 0.000 0.672 499 V HN 0.072 nan 8.190 nan 0.000 0.457 500 V N -0.102 120.064 119.914 0.421 0.000 2.307 500 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 500 V C 2.241 178.574 176.094 0.399 0.000 1.045 500 V CA 1.906 64.533 62.300 0.545 0.000 1.024 500 V CB -0.416 31.687 31.823 0.467 0.000 0.651 500 V HN 0.445 nan 8.190 nan 0.000 0.449 501 L N -1.308 120.069 121.223 0.257 0.000 2.217 501 L HA -0.126 4.214 4.340 -0.000 0.000 0.211 501 L C 2.330 179.300 176.870 0.168 0.000 1.107 501 L CA 1.429 56.375 54.840 0.177 0.000 0.783 501 L CB -0.579 41.546 42.059 0.110 0.000 0.919 501 L HN 0.387 nan 8.230 nan 0.000 0.442 502 F N 0.985 120.958 119.950 0.037 0.000 2.113 502 F HA -0.185 4.342 4.527 -0.000 0.000 0.297 502 F C 2.176 177.918 175.800 -0.096 0.000 1.103 502 F CA 1.468 59.441 58.000 -0.045 0.000 1.248 502 F CB -0.150 38.797 39.000 -0.087 0.000 0.999 502 F HN -0.148 nan 8.300 nan 0.000 0.475 503 L N 0.172 121.379 121.223 -0.027 0.000 2.191 503 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 503 L C 2.519 179.293 176.870 -0.160 0.000 1.103 503 L CA 1.630 56.288 54.840 -0.304 0.000 0.769 503 L CB -0.653 41.068 42.059 -0.563 0.000 0.908 503 L HN 0.331 nan 8.230 nan 0.000 0.438 504 E N 0.108 120.349 120.200 0.069 0.000 2.086 504 E HA -0.230 4.120 4.350 -0.000 0.000 0.190 504 E C 1.591 178.172 176.600 -0.033 0.000 0.975 504 E CA 0.984 57.461 56.400 0.128 0.000 0.813 504 E CB 0.180 30.052 29.700 0.286 0.000 0.768 504 E HN 0.356 nan 8.360 nan 0.000 0.457 505 D N 0.695 121.037 120.400 -0.096 0.000 2.182 505 D HA -0.145 4.495 4.640 -0.000 0.000 0.201 505 D C 0.877 177.038 176.300 -0.232 0.000 0.986 505 D CA 1.119 55.032 54.000 -0.145 0.000 0.847 505 D CB -0.181 40.526 40.800 -0.155 0.000 0.942 505 D HN 0.092 nan 8.370 nan 0.000 0.467 506 N N -1.078 117.409 118.700 -0.355 0.000 2.313 506 N HA 0.275 5.015 4.740 -0.000 0.000 0.207 506 N C 0.886 176.167 175.510 -0.381 0.000 1.141 506 N CA 0.586 53.420 53.050 -0.359 0.000 0.830 506 N CB 0.872 39.084 38.487 -0.458 0.000 1.008 506 N HN 0.216 nan 8.380 nan 0.000 0.481 507 G N -0.178 108.447 108.800 -0.291 0.000 2.189 507 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.267 507 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.267 507 G C 0.718 175.383 174.900 -0.392 0.000 0.975 507 G CA 0.224 45.135 45.100 -0.314 0.000 0.644 507 G HN 0.394 nan 8.290 nan 0.000 0.537 508 F N -0.639 119.103 119.950 -0.346 0.000 2.293 508 F HA 0.348 4.875 4.527 -0.000 0.000 0.300 508 F C 1.058 176.625 175.800 -0.388 0.000 1.086 508 F CA 0.772 58.518 58.000 -0.423 0.000 1.375 508 F CB 0.016 38.563 39.000 -0.755 0.000 1.045 508 F HN 0.120 nan 8.300 nan 0.000 0.516 509 F N -0.877 119.051 119.950 -0.037 0.000 2.520 509 F HA 0.595 5.122 4.527 -0.000 0.000 0.322 509 F C -0.440 175.123 175.800 -0.395 0.000 1.103 509 F CA -2.097 55.735 58.000 -0.281 0.000 0.926 509 F CB 1.422 40.239 39.000 -0.305 0.000 1.154 509 F HN -0.575 nan 8.300 nan 0.000 0.453 510 V N 4.279 123.951 119.914 -0.403 0.000 2.569 510 V HA 0.481 4.601 4.120 -0.000 0.000 0.301 510 V C -0.753 175.039 176.094 -0.503 0.000 1.044 510 V CA -0.855 61.270 62.300 -0.292 0.000 0.874 510 V CB 1.468 33.210 31.823 -0.135 0.000 1.002 510 V HN 0.526 nan 8.190 nan 0.000 0.424 511 F N 0.000 119.919 119.950 -0.052 0.000 2.286 511 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 511 F CA 0.000 57.961 58.000 -0.066 0.000 1.383 511 F CB 0.000 38.927 39.000 -0.122 0.000 1.145 511 F HN 0.000 nan 8.300 nan 0.000 0.574