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 1tl3_1_A DATA FIRST_RESID 4 DATA SEQUENCE PIETVPVKLK PGMDGPKVKQ WPLTEEKIKA LVEICTEMEK EGKISKIGPE DATA SEQUENCE NPYNTPVFAI XXXXXXKWRK LVDFRELNKR TQDFWEVQLG IPHPAGLKKK DATA SEQUENCE KSVTVLDVGD AYFSVPLDED FRKYTAFTIP SINNETPGIR YQYNVLPQGW DATA SEQUENCE KGSPAIFQSS MTKILEPFRK QNPDIVIYQY MDDLYVGSDL EIGQHRTKIE DATA SEQUENCE ELRQHLLRWG LTTPDKKHQK EPPFLWMGYE LHPDKWTVQP IVLPEKDSWT DATA SEQUENCE VNDIQKLVGK LNWASQIYPG IKVRQLXKLL RGTKALTEVI PLTEEAELEL DATA SEQUENCE AENREILKEP VHGVYYDPSK DLIAEIQKQG QGQWTYQIYQ EPFKNLKTGK DATA SEQUENCE YARMRGAHTN DVKQLTEAVQ KITTESIVIW GKTPKFKLPI QKETWETWWT DATA SEQUENCE EYWQATWIPE WEFVNTPPLV KLWYQLEKEP IVGAETFYVD XXXXXXXXXX DATA SEQUENCE XAGYVTNRGR QKVVTLTDTT NQKTELQAIY LALQDSGLEV NIVTDSQYAL DATA SEQUENCE GIIQAQPDQS ESELVNQIIE QLIKKEKVYL AWVP 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.532 177.300 0.386 0.000 1.155 4 P CA 0.000 63.284 63.100 0.307 0.000 0.800 4 P CB 0.000 31.811 31.700 0.185 0.000 0.726 5 I N 0.627 121.355 120.570 0.263 0.000 2.488 5 I HA 0.413 4.590 4.170 0.012 0.000 0.299 5 I C 0.442 176.612 176.117 0.089 0.000 0.984 5 I CA -0.334 61.044 61.300 0.129 0.000 1.250 5 I CB 1.314 39.305 38.000 -0.015 0.000 1.389 5 I HN 0.479 nan 8.210 nan 0.000 0.488 6 E N 4.094 124.329 120.200 0.059 0.000 2.452 6 E HA 0.007 4.364 4.350 0.012 0.000 0.261 6 E C -0.589 176.029 176.600 0.031 0.000 0.987 6 E CA 0.449 56.876 56.400 0.046 0.000 0.926 6 E CB 0.374 30.091 29.700 0.029 0.000 0.934 6 E HN 0.683 nan 8.360 nan 0.000 0.452 7 T N 3.523 118.100 114.554 0.039 0.000 2.913 7 T HA 0.267 4.624 4.350 0.012 0.000 0.297 7 T C -0.750 173.966 174.700 0.027 0.000 1.029 7 T CA -0.579 61.542 62.100 0.037 0.000 1.104 7 T CB 0.541 69.438 68.868 0.048 0.000 0.964 7 T HN 0.308 nan 8.240 nan 0.000 0.532 8 V N 7.727 127.655 119.914 0.023 0.000 2.370 8 V HA 0.341 4.467 4.120 0.012 0.000 0.279 8 V C -1.847 174.274 176.094 0.044 0.000 1.029 8 V CA -1.824 60.491 62.300 0.024 0.000 0.870 8 V CB 1.265 33.093 31.823 0.009 0.000 0.984 8 V HN 0.762 nan 8.190 nan 0.000 0.451 9 P HA 0.244 nan 4.420 nan 0.000 0.276 9 P C -0.779 176.552 177.300 0.052 0.000 1.243 9 P CA 0.119 63.252 63.100 0.055 0.000 0.768 9 P CB 1.409 33.139 31.700 0.049 0.000 0.856 10 V N 4.489 124.417 119.914 0.022 0.000 2.919 10 V HA 0.560 4.687 4.120 0.012 0.000 0.316 10 V C 0.340 176.439 176.094 0.009 0.000 1.077 10 V CA -0.591 61.652 62.300 -0.094 0.000 0.977 10 V CB 2.152 33.672 31.823 -0.504 0.000 1.039 10 V HN 0.512 nan 8.190 nan 0.000 0.441 11 K N 1.700 122.100 120.400 -0.000 0.000 2.536 11 K HA 0.659 4.986 4.320 0.012 0.000 0.269 11 K C -1.567 175.131 176.600 0.164 0.000 0.965 11 K CA -0.850 55.541 56.287 0.174 0.000 0.860 11 K CB 2.494 35.042 32.500 0.080 0.000 1.423 11 K HN 0.416 nan 8.250 nan 0.000 0.438 12 L N 1.640 122.944 121.223 0.136 0.000 2.456 12 L HA 0.340 4.687 4.340 0.012 0.000 0.257 12 L C 0.409 177.266 176.870 -0.022 0.000 1.162 12 L CA -0.596 54.253 54.840 0.014 0.000 0.808 12 L CB 0.277 42.207 42.059 -0.215 0.000 1.136 12 L HN 0.371 nan 8.230 nan 0.000 0.466 13 K N 1.770 122.148 120.400 -0.037 0.000 2.440 13 K HA 0.072 4.398 4.320 0.012 0.000 0.270 13 K C -2.156 174.428 176.600 -0.028 0.000 0.980 13 K CA -1.207 55.054 56.287 -0.043 0.000 0.953 13 K CB -0.149 32.328 32.500 -0.038 0.000 0.925 13 K HN 0.377 nan 8.250 nan 0.000 0.497 14 P HA -0.140 nan 4.420 nan 0.000 0.262 14 P C 0.602 177.901 177.300 -0.002 0.000 1.182 14 P CA 0.849 63.943 63.100 -0.009 0.000 0.761 14 P CB 0.537 32.230 31.700 -0.011 0.000 0.795 15 G N 2.386 111.190 108.800 0.007 0.000 2.257 15 G HA2 -0.297 3.670 3.960 0.012 0.000 0.267 15 G HA3 -0.297 3.670 3.960 0.012 0.000 0.267 15 G C 0.302 175.212 174.900 0.017 0.000 0.984 15 G CA 0.462 45.571 45.100 0.014 0.000 0.626 15 G HN 0.509 nan 8.290 nan 0.000 0.540 16 M N 0.141 119.744 119.600 0.005 0.000 2.368 16 M HA 0.585 5.072 4.480 0.012 0.000 0.311 16 M C 0.009 176.308 176.300 -0.002 0.000 1.168 16 M CA -0.483 54.820 55.300 0.004 0.000 1.044 16 M CB 1.054 33.648 32.600 -0.009 0.000 1.506 16 M HN 0.170 nan 8.290 nan 0.000 0.475 17 D N -0.255 120.160 120.400 0.026 0.000 2.374 17 D HA 0.521 5.168 4.640 0.012 0.000 0.239 17 D C -0.204 176.119 176.300 0.038 0.000 0.991 17 D CA -0.166 53.884 54.000 0.082 0.000 0.960 17 D CB 1.521 42.437 40.800 0.193 0.000 1.284 17 D HN 0.666 nan 8.370 nan 0.000 0.512 18 G N 0.770 109.604 108.800 0.058 0.000 2.720 18 G HA2 0.226 4.193 3.960 0.012 0.000 0.237 18 G HA3 0.226 4.193 3.960 0.012 0.000 0.237 18 G C -2.116 172.942 174.900 0.265 0.000 1.239 18 G CA -0.797 44.199 45.100 -0.172 0.000 0.847 18 G HN 0.478 nan 8.290 nan 0.000 0.593 19 P HA 0.225 nan 4.420 nan 0.000 0.276 19 P C -0.699 176.777 177.300 0.293 0.000 1.253 19 P CA -0.183 63.048 63.100 0.217 0.000 0.766 19 P CB 1.250 33.057 31.700 0.178 0.000 0.845 20 K N 3.063 123.584 120.400 0.202 0.000 2.901 20 K HA 0.307 4.634 4.320 0.012 0.000 0.199 20 K C -0.795 175.853 176.600 0.080 0.000 1.140 20 K CA -0.416 55.949 56.287 0.130 0.000 1.030 20 K CB 0.068 32.610 32.500 0.071 0.000 1.437 20 K HN 0.201 nan 8.250 nan 0.000 0.552 21 V N 2.124 122.084 119.914 0.077 0.000 2.427 21 V HA 0.237 4.364 4.120 0.012 0.000 0.286 21 V C 0.244 176.334 176.094 -0.007 0.000 1.034 21 V CA -0.946 61.379 62.300 0.041 0.000 0.893 21 V CB 1.413 33.262 31.823 0.043 0.000 0.982 21 V HN 0.366 nan 8.190 nan 0.000 0.452 22 K N 3.496 123.896 120.400 -0.001 0.000 2.448 22 K HA 0.080 4.407 4.320 0.012 0.000 0.278 22 K C -0.068 176.454 176.600 -0.129 0.000 1.009 22 K CA -0.284 55.988 56.287 -0.024 0.000 0.995 22 K CB 0.637 33.154 32.500 0.028 0.000 0.917 22 K HN 0.705 nan 8.250 nan 0.000 0.481 23 Q N 5.619 125.323 119.800 -0.159 0.000 2.314 23 Q HA 0.098 4.445 4.340 0.012 0.000 0.257 23 Q C -0.818 175.088 176.000 -0.155 0.000 0.975 23 Q CA -0.384 55.230 55.803 -0.314 0.000 0.933 23 Q CB 0.430 29.054 28.738 -0.191 0.000 1.195 23 Q HN 0.351 nan 8.270 nan 0.000 0.426 24 W N 4.331 125.615 121.300 -0.027 0.000 2.124 24 W HA 0.184 4.851 4.660 0.011 0.000 0.356 24 W C -2.019 174.493 176.519 -0.012 0.000 1.302 24 W CA -1.942 55.386 57.345 -0.029 0.000 1.293 24 W CB -1.091 28.336 29.460 -0.055 0.000 1.199 24 W HN 0.535 nan 8.180 nan 0.000 0.606 25 P HA 0.183 nan 4.420 nan 0.000 0.271 25 P C -0.503 176.879 177.300 0.136 0.000 1.216 25 P CA 0.167 63.346 63.100 0.132 0.000 0.776 25 P CB 0.489 32.247 31.700 0.097 0.000 0.881 26 L N 1.939 123.210 121.223 0.079 0.000 2.381 26 L HA 0.370 4.716 4.340 0.012 0.000 0.274 26 L C 0.580 177.459 176.870 0.015 0.000 0.988 26 L CA -0.887 53.985 54.840 0.054 0.000 0.824 26 L CB 1.862 43.937 42.059 0.026 0.000 1.263 26 L HN 0.348 nan 8.230 nan 0.000 0.410 27 T N -1.760 112.797 114.554 0.005 0.000 2.934 27 T HA 0.007 4.364 4.350 0.012 0.000 0.306 27 T C 1.102 175.783 174.700 -0.031 0.000 1.042 27 T CA -0.532 61.566 62.100 -0.003 0.000 1.145 27 T CB 0.790 69.663 68.868 0.008 0.000 0.982 27 T HN 0.572 nan 8.240 nan 0.000 0.544 28 E N 1.895 122.090 120.200 -0.009 0.000 2.219 28 E HA -0.226 4.131 4.350 0.012 0.000 0.198 28 E C 1.750 178.333 176.600 -0.029 0.000 0.998 28 E CA 1.509 57.901 56.400 -0.014 0.000 0.818 28 E CB -0.242 29.461 29.700 0.006 0.000 0.741 28 E HN 0.991 nan 8.360 nan 0.000 0.477 29 E N 1.110 121.299 120.200 -0.019 0.000 2.150 29 E HA -0.157 4.200 4.350 0.012 0.000 0.193 29 E C 1.670 178.162 176.600 -0.180 0.000 0.985 29 E CA 0.858 57.259 56.400 0.000 0.000 0.814 29 E CB 0.167 29.933 29.700 0.110 0.000 0.752 29 E HN 0.168 nan 8.360 nan 0.000 0.466 30 K N 0.154 120.377 120.400 -0.296 0.000 2.137 30 K HA 0.052 4.379 4.320 0.012 0.000 0.202 30 K C 2.263 178.672 176.600 -0.318 0.000 1.052 30 K CA 0.567 56.527 56.287 -0.544 0.000 0.961 30 K CB 0.070 32.290 32.500 -0.466 0.000 0.741 30 K HN 0.156 nan 8.250 nan 0.000 0.452 31 I N 1.743 122.214 120.570 -0.164 0.000 2.151 31 I HA -0.362 3.815 4.170 0.012 0.000 0.243 31 I C 1.995 178.061 176.117 -0.084 0.000 1.080 31 I CA 1.605 62.850 61.300 -0.092 0.000 1.339 31 I CB -0.254 37.721 38.000 -0.041 0.000 1.039 31 I HN 0.153 nan 8.210 nan 0.000 0.409 32 K N 0.778 121.132 120.400 -0.076 0.000 2.103 32 K HA -0.171 4.155 4.320 0.012 0.000 0.207 32 K C 2.203 178.771 176.600 -0.053 0.000 1.048 32 K CA 1.598 57.861 56.287 -0.040 0.000 0.930 32 K CB -0.294 32.202 32.500 -0.008 0.000 0.716 32 K HN 0.351 nan 8.250 nan 0.000 0.444 33 A N 1.203 123.941 122.820 -0.137 0.000 1.898 33 A HA -0.091 4.236 4.320 0.012 0.000 0.216 33 A C 2.110 179.634 177.584 -0.100 0.000 1.181 33 A CA 1.097 53.057 52.037 -0.128 0.000 0.620 33 A CB -0.538 18.207 19.000 -0.424 0.000 0.819 33 A HN 0.127 nan 8.150 nan 0.000 0.442 34 L N -0.519 120.619 121.223 -0.141 0.000 1.976 34 L HA -0.169 4.178 4.340 0.012 0.000 0.209 34 L C 2.539 179.371 176.870 -0.064 0.000 1.071 34 L CA 1.313 56.091 54.840 -0.104 0.000 0.746 34 L CB -0.836 41.163 42.059 -0.100 0.000 0.890 34 L HN 0.229 nan 8.230 nan 0.000 0.432 35 V N -0.049 119.845 119.914 -0.034 0.000 2.317 35 V HA -0.371 3.756 4.120 0.012 0.000 0.251 35 V C 2.483 178.580 176.094 0.005 0.000 1.065 35 V CA 2.115 64.418 62.300 0.005 0.000 1.049 35 V CB -0.587 31.252 31.823 0.027 0.000 0.651 35 V HN 0.483 nan 8.190 nan 0.000 0.450 36 E N -0.404 119.797 120.200 0.001 0.000 2.051 36 E HA -0.206 4.151 4.350 0.012 0.000 0.192 36 E C 2.200 178.802 176.600 0.003 0.000 0.991 36 E CA 1.654 58.062 56.400 0.013 0.000 0.799 36 E CB -0.148 29.567 29.700 0.025 0.000 0.748 36 E HN 0.611 nan 8.360 nan 0.000 0.449 37 I N 0.324 120.886 120.570 -0.014 0.000 2.179 37 I HA -0.324 3.853 4.170 0.012 0.000 0.242 37 I C 2.512 178.598 176.117 -0.051 0.000 1.088 37 I CA 0.749 62.035 61.300 -0.024 0.000 1.357 37 I CB -0.223 37.758 38.000 -0.032 0.000 1.051 37 I HN 0.281 nan 8.210 nan 0.000 0.409 38 C N -0.091 119.148 119.300 -0.102 0.000 2.435 38 C HA -0.117 4.350 4.460 0.012 0.000 0.279 38 C C 2.977 177.911 174.990 -0.094 0.000 1.321 38 C CA 1.021 59.913 59.018 -0.210 0.000 1.752 38 C CB -1.160 26.287 27.740 -0.489 0.000 1.959 38 C HN 0.500 nan 8.230 nan 0.000 0.500 39 T N 0.716 115.272 114.554 0.003 0.000 2.708 39 T HA -0.181 4.176 4.350 0.012 0.000 0.266 39 T C 1.810 176.540 174.700 0.050 0.000 1.037 39 T CA 2.034 64.176 62.100 0.070 0.000 1.146 39 T CB -0.294 68.610 68.868 0.060 0.000 0.865 39 T HN 0.589 nan 8.240 nan 0.000 0.435 40 E N 1.347 121.563 120.200 0.026 0.000 2.070 40 E HA -0.128 4.229 4.350 0.012 0.000 0.197 40 E C 2.122 178.742 176.600 0.032 0.000 1.004 40 E CA 1.606 58.021 56.400 0.025 0.000 0.805 40 E CB -0.457 29.251 29.700 0.013 0.000 0.744 40 E HN 0.499 nan 8.360 nan 0.000 0.451 41 M N -0.073 119.541 119.600 0.023 0.000 2.144 41 M HA -0.181 4.306 4.480 0.012 0.000 0.260 41 M C 2.414 178.749 176.300 0.059 0.000 1.067 41 M CA 2.059 57.382 55.300 0.038 0.000 1.095 41 M CB -0.459 32.143 32.600 0.003 0.000 1.365 41 M HN 0.243 nan 8.290 nan 0.000 0.406 42 E N 1.079 121.323 120.200 0.074 0.000 2.076 42 E HA -0.192 4.165 4.350 0.012 0.000 0.190 42 E C 2.058 178.702 176.600 0.075 0.000 0.979 42 E CA 1.003 57.468 56.400 0.108 0.000 0.807 42 E CB 0.038 29.849 29.700 0.185 0.000 0.761 42 E HN 0.417 nan 8.360 nan 0.000 0.454 43 K N 0.805 121.242 120.400 0.062 0.000 2.063 43 K HA -0.215 4.112 4.320 0.012 0.000 0.208 43 K C 1.577 178.205 176.600 0.046 0.000 1.048 43 K CA 1.873 58.188 56.287 0.047 0.000 0.928 43 K CB -0.061 32.461 32.500 0.038 0.000 0.713 43 K HN 0.142 nan 8.250 nan 0.000 0.442 44 E N -1.031 119.200 120.200 0.052 0.000 2.511 44 E HA -0.003 4.354 4.350 0.012 0.000 0.196 44 E C 0.887 177.530 176.600 0.071 0.000 1.066 44 E CA 0.396 56.831 56.400 0.058 0.000 0.871 44 E CB 0.206 29.942 29.700 0.060 0.000 0.863 44 E HN 0.699 nan 8.360 nan 0.000 0.520 45 G N 1.635 110.477 108.800 0.071 0.000 2.225 45 G HA2 -0.387 3.580 3.960 0.012 0.000 0.254 45 G HA3 -0.387 3.580 3.960 0.012 0.000 0.254 45 G C 0.994 175.951 174.900 0.095 0.000 0.988 45 G CA 0.640 45.785 45.100 0.076 0.000 0.625 45 G HN 0.260 nan 8.290 nan 0.000 0.527 46 K N 0.163 120.630 120.400 0.113 0.000 2.074 46 K HA 0.056 4.383 4.320 0.012 0.000 0.209 46 K C 1.597 178.260 176.600 0.105 0.000 1.048 46 K CA 1.662 58.039 56.287 0.149 0.000 0.926 46 K CB -0.148 32.468 32.500 0.193 0.000 0.713 46 K HN 0.831 nan 8.250 nan 0.000 0.444 47 I N -3.595 117.005 120.570 0.050 0.000 3.108 47 I HA 0.421 4.598 4.170 0.012 0.000 0.312 47 I C -0.998 175.178 176.117 0.099 0.000 1.095 47 I CA -1.024 60.291 61.300 0.026 0.000 1.000 47 I CB 2.568 40.541 38.000 -0.046 0.000 1.229 47 I HN -0.311 nan 8.210 nan 0.000 0.454 48 S N 1.455 117.203 115.700 0.080 0.000 2.575 48 S HA 0.383 4.860 4.470 0.012 0.000 0.278 48 S C -0.857 173.659 174.600 -0.141 0.000 1.139 48 S CA -0.882 57.324 58.200 0.010 0.000 0.954 48 S CB 1.818 65.009 63.200 -0.015 0.000 1.054 48 S HN 0.509 nan 8.310 nan 0.000 0.483 49 K N 2.541 122.758 120.400 -0.304 0.000 2.484 49 K HA 0.215 4.542 4.320 0.012 0.000 0.280 49 K C 0.169 176.579 176.600 -0.316 0.000 1.013 49 K CA 0.358 56.318 56.287 -0.544 0.000 1.029 49 K CB 0.038 32.252 32.500 -0.476 0.000 0.902 49 K HN 0.624 nan 8.250 nan 0.000 0.481 50 I N -1.596 118.784 120.570 -0.316 0.000 3.264 50 I HA 0.677 4.854 4.170 0.012 0.000 0.309 50 I C 0.252 176.263 176.117 -0.176 0.000 1.099 50 I CA -1.075 60.106 61.300 -0.199 0.000 0.989 50 I CB 1.879 39.781 38.000 -0.163 0.000 1.250 50 I HN 0.509 nan 8.210 nan 0.000 0.478 51 G N 0.314 109.038 108.800 -0.127 0.000 2.705 51 G HA2 0.557 4.524 3.960 0.012 0.000 0.299 51 G HA3 0.557 4.524 3.960 0.012 0.000 0.299 51 G C -2.238 172.606 174.900 -0.094 0.000 1.315 51 G CA -1.381 43.655 45.100 -0.108 0.000 1.045 51 G HN 0.509 nan 8.290 nan 0.000 0.517 52 P HA -0.078 nan 4.420 nan 0.000 0.219 52 P C 1.487 178.741 177.300 -0.075 0.000 1.146 52 P CA 1.274 64.329 63.100 -0.074 0.000 0.808 52 P CB 0.294 31.956 31.700 -0.064 0.000 0.779 53 E N 0.769 120.926 120.200 -0.071 0.000 2.055 53 E HA -0.245 4.112 4.350 0.012 0.000 0.209 53 E C 0.974 177.526 176.600 -0.080 0.000 1.036 53 E CA 1.323 57.683 56.400 -0.068 0.000 0.849 53 E CB -1.226 28.439 29.700 -0.060 0.000 0.767 53 E HN 0.042 nan 8.360 nan 0.000 0.461 54 N N 1.008 119.665 118.700 -0.071 0.000 2.429 54 N HA -0.028 4.719 4.740 0.012 0.000 0.271 54 N C -1.791 173.654 175.510 -0.108 0.000 1.272 54 N CA -0.467 52.550 53.050 -0.054 0.000 0.921 54 N CB 1.046 39.526 38.487 -0.012 0.000 1.128 54 N HN 0.248 nan 8.380 nan 0.000 0.481 55 P HA 0.014 nan 4.420 nan 0.000 0.251 55 P C -0.391 176.732 177.300 -0.294 0.000 1.223 55 P CA 0.344 63.255 63.100 -0.314 0.000 0.796 55 P CB 0.198 31.630 31.700 -0.446 0.000 1.068 56 Y N 1.186 121.482 120.300 -0.007 0.000 2.300 56 Y HA 0.463 5.020 4.550 0.012 0.000 0.328 56 Y C 1.057 176.972 175.900 0.025 0.000 1.270 56 Y CA 0.005 58.122 58.100 0.028 0.000 1.352 56 Y CB 0.306 38.800 38.460 0.055 0.000 1.286 56 Y HN -0.077 nan 8.280 nan 0.000 0.536 57 N N -0.985 117.849 118.700 0.223 0.000 2.710 57 N HA 0.370 5.117 4.740 0.012 0.000 0.257 57 N C -2.053 173.536 175.510 0.131 0.000 1.140 57 N CA -0.503 52.633 53.050 0.144 0.000 0.953 57 N CB 1.547 40.072 38.487 0.063 0.000 1.664 57 N HN 0.535 nan 8.380 nan 0.000 0.497 58 T N 3.206 117.837 114.554 0.128 0.000 2.890 58 T HA 0.481 4.838 4.350 0.012 0.000 0.295 58 T C -2.788 171.831 174.700 -0.135 0.000 0.993 58 T CA -0.844 61.279 62.100 0.039 0.000 0.979 58 T CB 1.789 70.741 68.868 0.140 0.000 0.967 58 T HN 0.338 nan 8.240 nan 0.000 0.441 59 P HA 0.087 nan 4.420 nan 0.000 0.264 59 P C -0.937 175.979 177.300 -0.641 0.000 1.173 59 P CA 0.028 62.693 63.100 -0.725 0.000 0.761 59 P CB 0.437 31.471 31.700 -1.110 0.000 0.794 60 V N 4.191 123.737 119.914 -0.614 0.000 2.876 60 V HA 0.715 4.842 4.120 0.012 0.000 0.312 60 V C -0.210 175.911 176.094 0.045 0.000 1.085 60 V CA -0.497 61.664 62.300 -0.231 0.000 0.945 60 V CB 1.619 33.316 31.823 -0.211 0.000 1.017 60 V HN 0.532 nan 8.190 nan 0.000 0.428 61 F N 0.856 120.758 119.950 -0.080 0.000 2.662 61 F HA 0.967 5.501 4.527 0.011 0.000 0.312 61 F C -0.260 175.549 175.800 0.015 0.000 1.113 61 F CA -1.352 56.703 58.000 0.091 0.000 0.951 61 F CB 1.802 41.072 39.000 0.451 0.000 1.344 61 F HN 0.626 nan 8.300 nan 0.000 0.462 62 A N 2.274 125.075 122.820 -0.031 0.000 2.301 62 A HA 0.792 5.119 4.320 0.012 0.000 0.312 62 A C -1.024 176.527 177.584 -0.055 0.000 1.182 62 A CA -0.473 51.450 52.037 -0.191 0.000 0.826 62 A CB 0.801 19.486 19.000 -0.525 0.000 1.134 62 A HN 0.597 nan 8.150 nan 0.000 0.501 71 W N 2.799 124.079 121.300 -0.032 0.000 2.449 71 W HA 0.613 5.280 4.660 0.011 0.000 0.331 71 W C 0.353 176.840 176.519 -0.053 0.000 1.119 71 W CA -0.596 56.725 57.345 -0.040 0.000 1.240 71 W CB 1.466 30.907 29.460 -0.031 0.000 1.251 71 W HN 0.266 nan 8.180 nan 0.000 0.576 72 R N 2.743 123.409 120.500 0.278 0.000 2.744 72 R HA 0.373 4.720 4.340 0.012 0.000 0.279 72 R C -1.102 175.206 176.300 0.013 0.000 0.977 72 R CA -0.922 55.234 56.100 0.092 0.000 0.906 72 R CB 1.928 32.250 30.300 0.036 0.000 1.197 72 R HN 0.533 nan 8.270 nan 0.000 0.463 73 K N 3.381 123.764 120.400 -0.028 0.000 2.156 73 K HA 0.373 4.700 4.320 0.012 0.000 0.271 73 K C -1.560 174.979 176.600 -0.103 0.000 0.995 73 K CA -0.643 55.593 56.287 -0.085 0.000 0.890 73 K CB 0.988 33.442 32.500 -0.078 0.000 1.073 73 K HN 0.327 nan 8.250 nan 0.000 0.454 74 L N 4.739 125.860 121.223 -0.170 0.000 2.528 74 L HA 0.339 4.686 4.340 0.012 0.000 0.267 74 L C -1.761 175.134 176.870 0.041 0.000 0.961 74 L CA -0.550 54.211 54.840 -0.131 0.000 0.866 74 L CB 1.868 43.703 42.059 -0.374 0.000 1.248 74 L HN 0.383 nan 8.230 nan 0.000 0.404 75 V N 3.100 122.972 119.914 -0.069 0.000 2.472 75 V HA 0.399 4.526 4.120 0.012 0.000 0.290 75 V C -0.387 175.508 176.094 -0.331 0.000 1.037 75 V CA -0.602 61.500 62.300 -0.330 0.000 0.908 75 V CB 1.609 32.936 31.823 -0.827 0.000 0.985 75 V HN 0.751 nan 8.190 nan 0.000 0.454 76 D N 2.864 123.110 120.400 -0.257 0.000 2.393 76 D HA 0.283 4.930 4.640 0.012 0.000 0.232 76 D C 0.170 176.365 176.300 -0.174 0.000 1.192 76 D CA 0.044 53.986 54.000 -0.096 0.000 0.882 76 D CB 0.281 41.078 40.800 -0.005 0.000 1.038 76 D HN 0.449 nan 8.370 nan 0.000 0.499 77 F N 2.164 122.204 119.950 0.150 0.000 2.660 77 F HA 0.224 4.758 4.527 0.011 0.000 0.302 77 F C 2.076 177.979 175.800 0.172 0.000 1.103 77 F CA -0.517 57.585 58.000 0.170 0.000 1.340 77 F CB 0.303 39.443 39.000 0.232 0.000 1.048 77 F HN 0.220 nan 8.300 nan 0.000 0.551 78 R N 0.428 121.092 120.500 0.273 0.000 2.113 78 R HA -0.244 4.103 4.340 0.012 0.000 0.244 78 R C 1.943 178.358 176.300 0.192 0.000 1.142 78 R CA 1.938 58.160 56.100 0.203 0.000 0.953 78 R CB -0.361 30.025 30.300 0.143 0.000 0.860 78 R HN 0.174 nan 8.270 nan 0.000 0.438 79 E N 0.822 121.133 120.200 0.185 0.000 2.031 79 E HA -0.167 4.190 4.350 0.012 0.000 0.193 79 E C 1.789 178.499 176.600 0.184 0.000 0.994 79 E CA 0.911 57.406 56.400 0.158 0.000 0.800 79 E CB -0.314 29.469 29.700 0.139 0.000 0.752 79 E HN 0.100 nan 8.360 nan 0.000 0.447 80 L N 1.197 122.574 121.223 0.258 0.000 2.013 80 L HA -0.226 4.121 4.340 0.012 0.000 0.212 80 L C 1.603 178.656 176.870 0.305 0.000 1.073 80 L CA 1.927 56.931 54.840 0.272 0.000 0.753 80 L CB -0.908 41.373 42.059 0.370 0.000 0.890 80 L HN 0.143 nan 8.230 nan 0.000 0.432 81 N N -0.001 118.898 118.700 0.331 0.000 2.104 81 N HA -0.204 4.543 4.740 0.012 0.000 0.190 81 N C 1.798 177.390 175.510 0.137 0.000 1.024 81 N CA 1.448 54.640 53.050 0.236 0.000 0.853 81 N CB -0.268 38.333 38.487 0.189 0.000 1.008 81 N HN 0.457 nan 8.380 nan 0.000 0.424 82 K N 0.551 121.025 120.400 0.123 0.000 2.209 82 K HA 0.003 4.330 4.320 0.012 0.000 0.204 82 K C 1.637 178.273 176.600 0.059 0.000 1.048 82 K CA 0.847 57.179 56.287 0.075 0.000 0.940 82 K CB 0.052 32.596 32.500 0.073 0.000 0.729 82 K HN 0.204 nan 8.250 nan 0.000 0.451 83 R N -0.113 120.436 120.500 0.081 0.000 2.312 83 R HA 0.074 4.421 4.340 0.012 0.000 0.205 83 R C 0.279 176.615 176.300 0.059 0.000 0.904 83 R CA 0.202 56.328 56.100 0.043 0.000 1.052 83 R CB 0.526 30.833 30.300 0.012 0.000 1.014 83 R HN -0.031 nan 8.270 nan 0.000 0.503 84 T N 2.157 116.793 114.554 0.136 0.000 2.909 84 T HA 0.076 4.433 4.350 0.012 0.000 0.289 84 T C 0.181 174.843 174.700 -0.063 0.000 1.005 84 T CA -0.569 61.635 62.100 0.174 0.000 1.084 84 T CB 1.432 70.533 68.868 0.388 0.000 0.975 84 T HN 0.216 nan 8.240 nan 0.000 0.509 85 Q N 1.977 121.654 119.800 -0.204 0.000 2.614 85 Q HA 0.131 4.478 4.340 0.012 0.000 0.244 85 Q C -0.829 174.789 176.000 -0.637 0.000 1.097 85 Q CA -0.328 55.245 55.803 -0.382 0.000 0.986 85 Q CB 0.384 28.865 28.738 -0.428 0.000 1.308 85 Q HN 0.387 nan 8.270 nan 0.000 0.546 86 D N 0.226 120.330 120.400 -0.492 0.000 2.264 86 D HA 0.368 5.015 4.640 0.012 0.000 0.249 86 D C -0.957 175.008 176.300 -0.559 0.000 1.070 86 D CA -0.041 53.717 54.000 -0.404 0.000 0.912 86 D CB 0.564 41.257 40.800 -0.177 0.000 1.193 86 D HN 0.361 nan 8.370 nan 0.000 0.427 87 F N -0.119 119.770 119.950 -0.102 0.000 2.598 87 F HA 0.285 4.819 4.527 0.011 0.000 0.327 87 F C 0.278 176.085 175.800 0.013 0.000 1.057 87 F CA -1.231 56.730 58.000 -0.065 0.000 0.957 87 F CB 1.307 40.209 39.000 -0.162 0.000 1.278 87 F HN 0.251 nan 8.300 nan 0.000 0.484 88 W N 4.236 125.592 121.300 0.094 0.000 2.581 88 W HA 0.127 4.793 4.660 0.011 0.000 0.359 88 W C -0.387 176.128 176.519 -0.008 0.000 1.167 88 W CA -0.334 57.018 57.345 0.011 0.000 1.517 88 W CB 0.288 29.741 29.460 -0.011 0.000 1.519 88 W HN 0.518 nan 8.180 nan 0.000 0.431 89 E N 2.989 123.007 120.200 -0.303 0.000 2.390 89 E HA -0.022 4.335 4.350 0.012 0.000 0.261 89 E C 1.355 177.754 176.600 -0.335 0.000 1.076 89 E CA -0.019 56.218 56.400 -0.273 0.000 0.905 89 E CB 1.473 31.033 29.700 -0.232 0.000 0.984 89 E HN 0.333 nan 8.360 nan 0.000 0.427 90 V N 1.857 121.631 119.914 -0.235 0.000 2.401 90 V HA -0.402 3.725 4.120 0.012 0.000 0.204 90 V C 1.694 177.662 176.094 -0.209 0.000 0.883 90 V CA 2.986 65.162 62.300 -0.207 0.000 1.053 90 V CB -0.847 30.866 31.823 -0.184 0.000 0.794 90 V HN 0.960 nan 8.190 nan 0.000 0.544 91 Q N -3.072 116.620 119.800 -0.181 0.000 2.010 91 Q HA 0.203 4.550 4.340 0.012 0.000 0.215 91 Q C 1.080 177.013 176.000 -0.112 0.000 0.697 91 Q CA 0.568 56.289 55.803 -0.136 0.000 0.855 91 Q CB 0.529 29.234 28.738 -0.056 0.000 1.235 91 Q HN 0.616 nan 8.270 nan 0.000 0.442 92 L N -0.447 120.719 121.223 -0.096 0.000 5.272 92 L HA -0.199 4.148 4.340 0.012 0.000 0.439 92 L C -0.087 176.781 176.870 -0.004 0.000 1.014 92 L CA 2.070 56.873 54.840 -0.062 0.000 1.156 92 L CB -1.249 40.750 42.059 -0.100 0.000 1.767 92 L HN 0.295 nan 8.230 nan 0.000 0.703 93 G N 0.305 109.118 108.800 0.020 0.000 2.487 93 G HA2 0.615 4.582 3.960 0.012 0.000 0.314 93 G HA3 0.615 4.582 3.960 0.012 0.000 0.314 93 G C -0.369 174.613 174.900 0.137 0.000 1.267 93 G CA -0.029 45.109 45.100 0.062 0.000 0.937 93 G HN 0.727 nan 8.290 nan 0.000 0.481 94 I N 0.927 121.605 120.570 0.180 0.000 2.577 94 I HA 0.698 4.875 4.170 0.012 0.000 0.305 94 I C -1.853 174.391 176.117 0.212 0.000 0.986 94 I CA -2.403 59.078 61.300 0.302 0.000 1.189 94 I CB 1.967 40.208 38.000 0.401 0.000 1.355 94 I HN 0.235 nan 8.210 nan 0.000 0.476 95 P HA 0.134 nan 4.420 nan 0.000 0.274 95 P C -1.211 176.121 177.300 0.054 0.000 1.231 95 P CA 0.121 63.215 63.100 -0.011 0.000 0.790 95 P CB 0.695 32.243 31.700 -0.254 0.000 0.951 96 H N 2.715 121.672 119.070 -0.188 0.000 2.467 96 H HA 0.218 4.781 4.556 0.012 0.000 0.326 96 H C -1.819 173.236 175.328 -0.455 0.000 1.094 96 H CA -2.096 53.783 56.048 -0.283 0.000 1.253 96 H CB 1.516 31.084 29.762 -0.324 0.000 1.439 96 H HN 0.106 nan 8.280 nan 0.000 0.479 97 P HA -0.266 nan 4.420 nan 0.000 0.222 97 P C 1.084 178.142 177.300 -0.403 0.000 1.157 97 P CA 2.881 65.607 63.100 -0.622 0.000 0.905 97 P CB -0.014 30.914 31.700 -1.287 0.000 0.792 98 A N -0.933 121.644 122.820 -0.405 0.000 2.070 98 A HA -0.050 4.277 4.320 0.012 0.000 0.220 98 A C 2.363 180.112 177.584 0.275 0.000 1.159 98 A CA 1.811 53.822 52.037 -0.044 0.000 0.656 98 A CB -1.629 17.430 19.000 0.098 0.000 0.800 98 A HN 0.331 nan 8.150 nan 0.000 0.453 99 G N -0.483 108.285 108.800 -0.054 0.000 2.534 99 G HA2 0.215 4.182 3.960 0.012 0.000 0.217 99 G HA3 0.215 4.182 3.960 0.012 0.000 0.217 99 G C 0.675 175.621 174.900 0.077 0.000 1.128 99 G CA 0.167 45.175 45.100 -0.154 0.000 0.784 99 G HN 0.464 nan 8.290 nan 0.000 0.542 100 L N -0.105 121.150 121.223 0.053 0.000 2.439 100 L HA 0.509 4.856 4.340 0.012 0.000 0.261 100 L C -0.191 176.741 176.870 0.104 0.000 1.153 100 L CA -0.856 53.966 54.840 -0.029 0.000 0.808 100 L CB 0.766 42.636 42.059 -0.314 0.000 1.126 100 L HN -0.164 nan 8.230 nan 0.000 0.460 101 K N 0.830 121.223 120.400 -0.012 0.000 2.118 101 K HA 0.344 4.671 4.320 0.012 0.000 0.254 101 K C -0.683 175.831 176.600 -0.144 0.000 0.961 101 K CA -0.878 55.429 56.287 0.032 0.000 0.876 101 K CB 1.099 33.610 32.500 0.018 0.000 1.077 101 K HN 0.435 nan 8.250 nan 0.000 0.440 102 K N 1.293 121.701 120.400 0.014 0.000 2.319 102 K HA 0.192 4.519 4.320 0.012 0.000 0.265 102 K C -0.392 176.175 176.600 -0.055 0.000 1.000 102 K CA -0.128 56.159 56.287 -0.001 0.000 0.943 102 K CB 0.531 33.178 32.500 0.244 0.000 0.950 102 K HN 0.172 nan 8.250 nan 0.000 0.485 103 K N 2.232 122.593 120.400 -0.065 0.000 2.426 103 K HA 0.127 4.454 4.320 0.012 0.000 0.251 103 K C 0.082 176.669 176.600 -0.022 0.000 0.941 103 K CA -0.762 55.500 56.287 -0.043 0.000 0.808 103 K CB 1.989 34.452 32.500 -0.061 0.000 1.265 103 K HN 0.680 nan 8.250 nan 0.000 0.432 104 K N 0.671 121.049 120.400 -0.038 0.000 2.025 104 K HA -0.023 4.304 4.320 0.012 0.000 0.207 104 K C 0.226 176.750 176.600 -0.126 0.000 1.049 104 K CA 1.245 57.499 56.287 -0.055 0.000 0.933 104 K CB 0.255 32.727 32.500 -0.047 0.000 0.714 104 K HN 0.621 nan 8.250 nan 0.000 0.438 105 S N -0.371 115.160 115.700 -0.282 0.000 2.548 105 S HA 0.605 5.082 4.470 0.012 0.000 0.286 105 S C -1.051 173.313 174.600 -0.392 0.000 1.098 105 S CA -1.108 56.791 58.200 -0.503 0.000 0.930 105 S CB 2.558 65.133 63.200 -1.042 0.000 1.070 105 S HN -0.090 nan 8.310 nan 0.000 0.480 106 V N 1.953 121.836 119.914 -0.052 0.000 2.612 106 V HA 0.649 4.776 4.120 0.012 0.000 0.301 106 V C -0.767 175.550 176.094 0.371 0.000 1.059 106 V CA -0.457 61.980 62.300 0.228 0.000 0.886 106 V CB 1.958 33.959 31.823 0.297 0.000 1.007 106 V HN 1.111 nan 8.190 nan 0.000 0.426 107 T N 2.948 117.727 114.554 0.374 0.000 2.861 107 T HA 0.654 5.011 4.350 0.012 0.000 0.287 107 T C -0.744 174.020 174.700 0.107 0.000 1.003 107 T CA -0.656 61.613 62.100 0.282 0.000 0.977 107 T CB 2.191 71.197 68.868 0.230 0.000 0.996 107 T HN 0.532 nan 8.240 nan 0.000 0.448 108 V N 4.450 124.371 119.914 0.012 0.000 2.459 108 V HA 0.676 4.803 4.120 0.012 0.000 0.295 108 V C -1.169 174.817 176.094 -0.181 0.000 1.029 108 V CA -0.990 61.104 62.300 -0.343 0.000 0.874 108 V CB 0.866 32.204 31.823 -0.808 0.000 0.985 108 V HN 0.805 nan 8.190 nan 0.000 0.438 109 L N 5.065 126.175 121.223 -0.188 0.000 2.317 109 L HA 0.580 4.927 4.340 0.012 0.000 0.281 109 L C -0.760 176.070 176.870 -0.068 0.000 1.024 109 L CA -0.653 54.138 54.840 -0.083 0.000 0.810 109 L CB 1.706 43.732 42.059 -0.055 0.000 1.240 109 L HN 0.557 nan 8.230 nan 0.000 0.427 110 D N 1.900 122.287 120.400 -0.022 0.000 2.522 110 D HA 0.153 4.799 4.640 0.012 0.000 0.218 110 D C -0.166 176.145 176.300 0.018 0.000 1.149 110 D CA -0.094 53.908 54.000 0.003 0.000 0.981 110 D CB 0.821 41.627 40.800 0.010 0.000 1.041 110 D HN 0.093 nan 8.370 nan 0.000 0.518 111 V N 2.567 122.508 119.914 0.046 0.000 2.596 111 V HA 0.030 4.157 4.120 0.012 0.000 0.260 111 V C 1.502 177.607 176.094 0.019 0.000 0.968 111 V CA 0.088 62.428 62.300 0.068 0.000 1.172 111 V CB -0.573 31.351 31.823 0.169 0.000 1.014 111 V HN 0.517 nan 8.190 nan 0.000 0.468 112 G N 5.008 113.805 108.800 -0.004 0.000 2.313 112 G HA2 0.272 4.239 3.960 0.012 0.000 0.250 112 G HA3 0.272 4.239 3.960 0.012 0.000 0.250 112 G C 0.464 175.321 174.900 -0.072 0.000 1.281 112 G CA 0.096 45.165 45.100 -0.051 0.000 0.917 112 G HN 1.137 nan 8.290 nan 0.000 0.501 113 D N 0.528 120.851 120.400 -0.129 0.000 2.971 113 D HA -0.247 4.400 4.640 0.012 0.000 0.212 113 D C 1.015 177.415 176.300 0.166 0.000 1.243 113 D CA 0.657 54.600 54.000 -0.095 0.000 0.781 113 D CB -1.135 39.268 40.800 -0.661 0.000 0.894 113 D HN 0.568 nan 8.370 nan 0.000 0.392 114 A N 1.424 124.229 122.820 -0.026 0.000 1.975 114 A HA -0.033 4.294 4.320 0.012 0.000 0.215 114 A C 1.943 179.486 177.584 -0.070 0.000 1.170 114 A CA 0.751 52.679 52.037 -0.180 0.000 0.656 114 A CB -0.525 18.000 19.000 -0.792 0.000 0.821 114 A HN 0.615 nan 8.150 nan 0.000 0.449 115 Y N -1.091 118.993 120.300 -0.360 0.000 2.224 115 Y HA -0.265 4.292 4.550 0.011 0.000 0.289 115 Y C 2.079 177.824 175.900 -0.258 0.000 1.146 115 Y CA 1.015 58.893 58.100 -0.371 0.000 1.182 115 Y CB -0.481 37.653 38.460 -0.544 0.000 0.983 115 Y HN 0.388 nan 8.280 nan 0.000 0.524 116 F N -0.212 119.802 119.950 0.107 0.000 2.293 116 F HA -0.165 4.369 4.527 0.011 0.000 0.300 116 F C 2.392 178.250 175.800 0.097 0.000 1.086 116 F CA 0.899 58.964 58.000 0.108 0.000 1.375 116 F CB -0.516 38.528 39.000 0.073 0.000 1.045 116 F HN -0.036 nan 8.300 nan 0.000 0.516 117 S N -0.905 114.962 115.700 0.279 0.000 2.593 117 S HA 0.187 4.663 4.470 0.012 0.000 0.217 117 S C 0.276 174.982 174.600 0.176 0.000 0.966 117 S CA -0.242 58.080 58.200 0.204 0.000 0.914 117 S CB -0.672 62.637 63.200 0.182 0.000 0.776 117 S HN -0.018 nan 8.310 nan 0.000 0.523 118 V N 4.384 124.389 119.914 0.151 0.000 2.459 118 V HA 0.467 4.594 4.120 0.012 0.000 0.295 118 V C -2.097 174.056 176.094 0.098 0.000 1.029 118 V CA -2.309 60.066 62.300 0.124 0.000 0.874 118 V CB 1.817 33.711 31.823 0.118 0.000 0.985 118 V HN 0.186 nan 8.190 nan 0.000 0.438 119 P HA 0.157 nan 4.420 nan 0.000 0.272 119 P C -1.050 176.286 177.300 0.059 0.000 1.248 119 P CA -0.204 62.947 63.100 0.084 0.000 0.799 119 P CB 1.115 32.865 31.700 0.083 0.000 0.997 120 L N 0.284 121.541 121.223 0.057 0.000 2.431 120 L HA 0.420 4.767 4.340 0.012 0.000 0.266 120 L C -0.812 176.093 176.870 0.057 0.000 0.978 120 L CA -0.850 54.010 54.840 0.034 0.000 0.822 120 L CB 1.393 43.451 42.059 -0.001 0.000 1.310 120 L HN 0.199 nan 8.230 nan 0.000 0.409 121 D N 3.314 123.752 120.400 0.063 0.000 2.661 121 D HA -0.093 4.554 4.640 0.012 0.000 0.244 121 D C 1.167 177.539 176.300 0.120 0.000 1.196 121 D CA 0.762 54.818 54.000 0.093 0.000 0.881 121 D CB 0.732 41.592 40.800 0.100 0.000 1.141 121 D HN 0.641 nan 8.370 nan 0.000 0.530 122 E N 3.258 123.508 120.200 0.084 0.000 2.095 122 E HA -0.297 4.060 4.350 0.012 0.000 0.212 122 E C 0.855 177.491 176.600 0.060 0.000 1.044 122 E CA 1.796 58.233 56.400 0.062 0.000 0.857 122 E CB 0.025 29.753 29.700 0.046 0.000 0.764 122 E HN 0.676 nan 8.360 nan 0.000 0.462 123 D N -1.007 119.444 120.400 0.084 0.000 2.311 123 D HA -0.164 4.483 4.640 0.012 0.000 0.212 123 D C 1.657 178.018 176.300 0.103 0.000 0.972 123 D CA 0.607 54.653 54.000 0.077 0.000 0.887 123 D CB -0.338 40.532 40.800 0.116 0.000 0.915 123 D HN 0.211 nan 8.370 nan 0.000 0.497 124 F N 1.066 121.016 119.950 0.001 0.000 2.582 124 F HA 0.145 4.679 4.527 0.012 0.000 0.290 124 F C 2.167 177.924 175.800 -0.073 0.000 1.115 124 F CA 0.010 58.040 58.000 0.050 0.000 1.445 124 F CB 0.180 39.209 39.000 0.049 0.000 1.126 124 F HN -0.298 nan 8.300 nan 0.000 0.574 125 R N 1.005 121.515 120.500 0.016 0.000 2.140 125 R HA -0.285 4.062 4.340 0.012 0.000 0.250 125 R C 2.168 178.375 176.300 -0.154 0.000 1.150 125 R CA 2.367 58.442 56.100 -0.041 0.000 0.966 125 R CB -0.606 29.698 30.300 0.005 0.000 0.869 125 R HN 0.390 nan 8.270 nan 0.000 0.445 126 K N -0.567 119.658 120.400 -0.292 0.000 2.211 126 K HA -0.179 4.148 4.320 0.012 0.000 0.204 126 K C 1.249 177.580 176.600 -0.448 0.000 1.047 126 K CA 1.649 57.726 56.287 -0.350 0.000 0.935 126 K CB -0.318 31.937 32.500 -0.409 0.000 0.728 126 K HN 0.203 nan 8.250 nan 0.000 0.452 127 Y N 2.369 122.365 120.300 -0.507 0.000 2.571 127 Y HA -0.042 4.515 4.550 0.012 0.000 0.294 127 Y C 2.118 177.827 175.900 -0.318 0.000 1.141 127 Y CA 1.139 58.850 58.100 -0.649 0.000 1.308 127 Y CB -0.339 37.475 38.460 -1.076 0.000 1.002 127 Y HN 0.334 nan 8.280 nan 0.000 0.551 128 T N -2.518 111.997 114.554 -0.064 0.000 3.144 128 T HA 0.451 4.808 4.350 0.012 0.000 0.249 128 T C 0.880 175.842 174.700 0.436 0.000 1.089 128 T CA 0.029 62.246 62.100 0.196 0.000 0.989 128 T CB -0.573 68.406 68.868 0.185 0.000 0.992 128 T HN 0.190 nan 8.240 nan 0.000 0.540 129 A N 1.767 124.724 122.820 0.229 0.000 2.540 129 A HA 0.535 4.862 4.320 0.012 0.000 0.239 129 A C 0.009 177.756 177.584 0.272 0.000 1.061 129 A CA -0.413 51.716 52.037 0.153 0.000 0.758 129 A CB -0.488 18.554 19.000 0.069 0.000 0.991 129 A HN 0.747 nan 8.150 nan 0.000 0.502 130 F N -0.681 119.338 119.950 0.115 0.000 2.726 130 F HA 0.876 5.410 4.527 0.012 0.000 0.324 130 F C -0.296 175.536 175.800 0.054 0.000 1.140 130 F CA -0.880 57.151 58.000 0.053 0.000 0.964 130 F CB 1.415 40.430 39.000 0.024 0.000 1.399 130 F HN 0.357 nan 8.300 nan 0.000 0.491 131 T N 2.632 117.326 114.554 0.232 0.000 2.928 131 T HA 0.486 4.843 4.350 0.012 0.000 0.296 131 T C -1.065 173.727 174.700 0.152 0.000 1.000 131 T CA -0.362 61.807 62.100 0.116 0.000 0.989 131 T CB 1.605 70.490 68.868 0.028 0.000 1.005 131 T HN 0.502 nan 8.240 nan 0.000 0.442 132 I N 5.387 126.056 120.570 0.165 0.000 2.282 132 I HA 0.267 4.444 4.170 0.012 0.000 0.290 132 I C -1.940 174.217 176.117 0.066 0.000 1.090 132 I CA -3.264 58.109 61.300 0.121 0.000 1.231 132 I CB 0.187 38.279 38.000 0.153 0.000 1.434 132 I HN 0.338 nan 8.210 nan 0.000 0.487 133 P HA 0.014 nan 4.420 nan 0.000 0.265 133 P C 0.057 177.367 177.300 0.017 0.000 1.187 133 P CA 0.067 63.178 63.100 0.018 0.000 0.766 133 P CB 0.521 32.228 31.700 0.011 0.000 0.820 134 S N 2.424 118.131 115.700 0.011 0.000 2.603 134 S HA 0.191 4.668 4.470 0.012 0.000 0.268 134 S C 1.721 176.325 174.600 0.007 0.000 1.317 134 S CA -0.745 57.461 58.200 0.009 0.000 1.012 134 S CB 0.213 63.415 63.200 0.003 0.000 0.926 134 S HN 0.463 nan 8.310 nan 0.000 0.539 135 I N 0.057 120.631 120.570 0.006 0.000 2.163 135 I HA -0.070 4.107 4.170 0.012 0.000 0.240 135 I C 0.709 176.830 176.117 0.006 0.000 1.081 135 I CA 0.604 61.907 61.300 0.006 0.000 1.353 135 I CB -1.232 36.772 38.000 0.006 0.000 1.054 135 I HN 0.734 nan 8.210 nan 0.000 0.407 136 N N 1.515 120.218 118.700 0.005 0.000 2.479 136 N HA 0.136 4.883 4.740 0.012 0.000 0.285 136 N C 0.356 175.868 175.510 0.003 0.000 1.075 136 N CA -0.566 52.487 53.050 0.004 0.000 0.967 136 N CB 0.428 38.917 38.487 0.004 0.000 1.137 136 N HN 0.058 nan 8.380 nan 0.000 0.472 137 N N 2.164 120.867 118.700 0.004 0.000 2.157 137 N HA -0.344 4.403 4.740 0.012 0.000 0.198 137 N C 0.826 176.337 175.510 0.000 0.000 0.987 137 N CA 2.544 55.596 53.050 0.003 0.000 0.899 137 N CB -0.378 38.111 38.487 0.004 0.000 1.077 137 N HN 0.880 nan 8.380 nan 0.000 0.586 138 E N 0.467 120.667 120.200 -0.001 0.000 2.418 138 E HA -0.028 4.329 4.350 0.012 0.000 0.197 138 E C 0.687 177.283 176.600 -0.007 0.000 1.026 138 E CA 0.555 56.953 56.400 -0.004 0.000 0.862 138 E CB -0.218 29.479 29.700 -0.004 0.000 0.799 138 E HN 0.423 nan 8.360 nan 0.000 0.518 139 T N -0.530 114.021 114.554 -0.006 0.000 2.928 139 T HA 0.459 4.816 4.350 0.012 0.000 0.284 139 T C -2.561 172.133 174.700 -0.011 0.000 1.008 139 T CA -2.323 59.771 62.100 -0.009 0.000 1.057 139 T CB 1.611 70.474 68.868 -0.007 0.000 1.018 139 T HN -0.238 nan 8.240 nan 0.000 0.493 140 P HA 0.475 nan 4.420 nan 0.000 0.276 140 P C -0.056 177.233 177.300 -0.019 0.000 1.244 140 P CA -0.352 62.734 63.100 -0.022 0.000 0.801 140 P CB 0.549 32.229 31.700 -0.032 0.000 1.006 141 G N 1.507 110.296 108.800 -0.018 0.000 2.371 141 G HA2 0.555 4.522 3.960 0.012 0.000 0.326 141 G HA3 0.555 4.522 3.960 0.012 0.000 0.326 141 G C -0.029 174.860 174.900 -0.019 0.000 1.127 141 G CA -0.908 44.189 45.100 -0.004 0.000 0.885 141 G HN 0.581 nan 8.290 nan 0.000 0.477 142 I N 0.009 120.580 120.570 0.001 0.000 2.683 142 I HA 0.326 4.503 4.170 0.012 0.000 0.286 142 I C -0.145 175.927 176.117 -0.075 0.000 1.175 142 I CA -0.341 60.922 61.300 -0.061 0.000 1.429 142 I CB 0.403 38.401 38.000 -0.003 0.000 1.371 142 I HN 0.037 nan 8.210 nan 0.000 0.569 143 R N 5.538 125.873 120.500 -0.275 0.000 2.338 143 R HA 0.537 4.884 4.340 0.012 0.000 0.317 143 R C -1.304 174.675 176.300 -0.534 0.000 0.968 143 R CA -0.674 55.254 56.100 -0.287 0.000 0.849 143 R CB 1.624 31.797 30.300 -0.212 0.000 1.128 143 R HN 0.630 nan 8.270 nan 0.000 0.448 144 Y N 0.284 120.179 120.300 -0.674 0.000 2.662 144 Y HA 0.388 4.945 4.550 0.012 0.000 0.335 144 Y C 0.247 175.732 175.900 -0.692 0.000 1.066 144 Y CA -0.935 56.725 58.100 -0.734 0.000 1.116 144 Y CB 1.688 39.556 38.460 -0.986 0.000 1.308 144 Y HN 0.436 nan 8.280 nan 0.000 0.502 145 Q N -0.874 118.814 119.800 -0.187 0.000 2.482 145 Q HA 0.506 4.853 4.340 0.012 0.000 0.286 145 Q C -2.234 173.815 176.000 0.082 0.000 1.007 145 Q CA -1.080 54.725 55.803 0.004 0.000 0.801 145 Q CB 1.826 30.557 28.738 -0.012 0.000 1.455 145 Q HN 0.606 nan 8.270 nan 0.000 0.398 146 Y N 1.104 121.498 120.300 0.158 0.000 2.301 146 Y HA 0.278 4.835 4.550 0.012 0.000 0.328 146 Y C 0.851 176.783 175.900 0.053 0.000 1.242 146 Y CA 0.109 58.285 58.100 0.126 0.000 1.323 146 Y CB 0.959 39.465 38.460 0.078 0.000 1.266 146 Y HN 0.727 nan 8.280 nan 0.000 0.527 147 N N 0.399 119.244 118.700 0.241 0.000 2.181 147 N HA 0.098 4.845 4.740 0.012 0.000 0.207 147 N C -0.457 175.140 175.510 0.146 0.000 1.182 147 N CA 0.391 53.530 53.050 0.148 0.000 0.893 147 N CB 0.965 39.519 38.487 0.112 0.000 1.032 147 N HN 0.395 nan 8.380 nan 0.000 0.513 148 V N -2.356 117.678 119.914 0.200 0.000 3.139 148 V HA 0.558 4.685 4.120 0.012 0.000 0.310 148 V C -0.087 176.018 176.094 0.019 0.000 1.260 148 V CA -1.075 61.303 62.300 0.130 0.000 1.064 148 V CB 1.198 33.124 31.823 0.172 0.000 1.160 148 V HN -0.164 nan 8.190 nan 0.000 0.470 149 L N 2.220 123.419 121.223 -0.040 0.000 2.407 149 L HA 0.379 4.726 4.340 0.012 0.000 0.282 149 L C -2.281 174.420 176.870 -0.281 0.000 1.110 149 L CA -1.243 53.523 54.840 -0.122 0.000 0.863 149 L CB 0.257 42.256 42.059 -0.101 0.000 1.207 149 L HN 0.467 nan 8.230 nan 0.000 0.454 150 P HA 0.011 nan 4.420 nan 0.000 0.269 150 P C -0.504 176.649 177.300 -0.246 0.000 1.209 150 P CA -0.371 62.299 63.100 -0.717 0.000 0.776 150 P CB 0.498 31.465 31.700 -1.222 0.000 0.876 151 Q N 1.893 121.602 119.800 -0.151 0.000 2.314 151 Q HA 0.380 4.727 4.340 0.012 0.000 0.258 151 Q C 1.314 177.461 176.000 0.246 0.000 0.954 151 Q CA 1.299 57.109 55.803 0.012 0.000 0.890 151 Q CB -0.418 28.359 28.738 0.066 0.000 1.210 151 Q HN 0.759 nan 8.270 nan 0.000 0.410 152 G N 2.776 111.725 108.800 0.249 0.000 2.179 152 G HA2 -0.283 3.684 3.960 0.012 0.000 0.260 152 G HA3 -0.283 3.684 3.960 0.012 0.000 0.260 152 G C -0.450 174.659 174.900 0.347 0.000 0.977 152 G CA 0.269 45.552 45.100 0.305 0.000 0.641 152 G HN 0.611 nan 8.290 nan 0.000 0.533 153 W N 1.464 122.746 121.300 -0.030 0.000 2.316 153 W HA 0.637 5.304 4.660 0.012 0.000 0.321 153 W C 1.292 177.741 176.519 -0.117 0.000 1.203 153 W CA -0.735 56.478 57.345 -0.219 0.000 1.214 153 W CB 0.844 29.962 29.460 -0.570 0.000 1.169 153 W HN 0.059 nan 8.180 nan 0.000 0.561 154 K N 2.516 122.400 120.400 -0.859 0.000 2.052 154 K HA -0.209 4.118 4.320 0.012 0.000 0.215 154 K C 1.729 177.681 176.600 -1.079 0.000 1.053 154 K CA 2.267 58.089 56.287 -0.776 0.000 0.934 154 K CB -0.726 31.486 32.500 -0.479 0.000 0.717 154 K HN 0.755 nan 8.250 nan 0.000 0.450 155 G N -0.812 106.665 108.800 -2.204 0.000 2.985 155 G HA2 -0.052 3.915 3.960 0.012 0.000 0.209 155 G HA3 -0.052 3.915 3.960 0.012 0.000 0.209 155 G C 1.156 175.298 174.900 -1.262 0.000 1.165 155 G CA 0.243 43.998 45.100 -2.241 0.000 0.776 155 G HN 0.248 nan 8.290 nan 0.000 0.541 156 S N 1.754 116.973 115.700 -0.801 0.000 2.359 156 S HA -0.092 4.385 4.470 0.012 0.000 0.224 156 S C 0.029 174.107 174.600 -0.869 0.000 1.035 156 S CA 1.525 59.356 58.200 -0.614 0.000 1.018 156 S CB -0.660 62.303 63.200 -0.394 0.000 0.876 156 S HN 0.331 nan 8.310 nan 0.000 0.448 157 P HA 0.033 nan 4.420 nan 0.000 0.214 157 P C 1.609 178.699 177.300 -0.350 0.000 1.162 157 P CA 1.406 64.264 63.100 -0.403 0.000 0.874 157 P CB -0.196 31.408 31.700 -0.159 0.000 0.784 158 A N -0.276 122.295 122.820 -0.414 0.000 1.869 158 A HA -0.242 4.085 4.320 0.012 0.000 0.218 158 A C 2.291 179.664 177.584 -0.352 0.000 1.203 158 A CA 2.045 53.864 52.037 -0.363 0.000 0.638 158 A CB -1.857 16.892 19.000 -0.418 0.000 0.831 158 A HN 0.109 nan 8.150 nan 0.000 0.450 159 I N -1.841 118.457 120.570 -0.452 0.000 2.286 159 I HA -0.214 3.963 4.170 0.012 0.000 0.248 159 I C 2.374 178.365 176.117 -0.210 0.000 1.115 159 I CA 1.588 62.702 61.300 -0.309 0.000 1.392 159 I CB -0.269 37.550 38.000 -0.301 0.000 1.065 159 I HN 0.564 nan 8.210 nan 0.000 0.418 160 F N 1.463 121.177 119.950 -0.393 0.000 2.113 160 F HA -0.305 4.229 4.527 0.012 0.000 0.297 160 F C 2.704 178.381 175.800 -0.205 0.000 1.103 160 F CA 1.798 59.616 58.000 -0.304 0.000 1.248 160 F CB -0.201 38.536 39.000 -0.439 0.000 0.999 160 F HN -0.014 nan 8.300 nan 0.000 0.475 161 Q N 0.460 119.856 119.800 -0.673 0.000 2.061 161 Q HA -0.243 4.104 4.340 0.012 0.000 0.204 161 Q C 2.373 178.088 176.000 -0.475 0.000 0.984 161 Q CA 2.347 57.733 55.803 -0.694 0.000 0.846 161 Q CB -0.446 28.049 28.738 -0.405 0.000 0.902 161 Q HN 0.525 nan 8.270 nan 0.000 0.421 162 S N -0.024 115.485 115.700 -0.319 0.000 2.398 162 S HA -0.256 4.221 4.470 0.012 0.000 0.220 162 S C 2.059 176.517 174.600 -0.237 0.000 1.038 162 S CA 2.564 60.632 58.200 -0.220 0.000 1.080 162 S CB -0.923 62.184 63.200 -0.154 0.000 1.039 162 S HN 0.723 nan 8.310 nan 0.000 0.419 163 S N 2.044 117.612 115.700 -0.219 0.000 2.381 163 S HA -0.304 4.173 4.470 0.012 0.000 0.230 163 S C 1.927 176.360 174.600 -0.278 0.000 1.052 163 S CA 2.018 60.093 58.200 -0.208 0.000 1.068 163 S CB -1.116 62.002 63.200 -0.136 0.000 0.918 163 S HN 0.601 nan 8.310 nan 0.000 0.448 164 M N 2.720 122.108 119.600 -0.353 0.000 2.088 164 M HA -0.137 4.350 4.480 0.012 0.000 0.256 164 M C 2.104 178.221 176.300 -0.304 0.000 1.071 164 M CA 2.392 57.469 55.300 -0.371 0.000 1.097 164 M CB -1.853 30.380 32.600 -0.612 0.000 1.315 164 M HN 0.380 nan 8.290 nan 0.000 0.406 165 T N 0.877 115.260 114.554 -0.285 0.000 2.720 165 T HA -0.174 4.183 4.350 0.012 0.000 0.268 165 T C 1.837 176.435 174.700 -0.171 0.000 1.037 165 T CA 1.830 63.807 62.100 -0.206 0.000 1.144 165 T CB -0.228 68.538 68.868 -0.171 0.000 0.864 165 T HN 0.461 nan 8.240 nan 0.000 0.444 166 K N 0.499 120.790 120.400 -0.183 0.000 2.026 166 K HA 0.010 4.337 4.320 0.012 0.000 0.208 166 K C 2.272 178.764 176.600 -0.181 0.000 1.048 166 K CA 1.146 57.342 56.287 -0.152 0.000 0.929 166 K CB -0.378 32.027 32.500 -0.157 0.000 0.713 166 K HN 0.351 nan 8.250 nan 0.000 0.439 167 I N 1.324 121.703 120.570 -0.318 0.000 2.264 167 I HA -0.311 3.866 4.170 0.012 0.000 0.248 167 I C 2.189 178.211 176.117 -0.159 0.000 1.111 167 I CA 1.343 62.394 61.300 -0.416 0.000 1.382 167 I CB -0.266 37.367 38.000 -0.613 0.000 1.060 167 I HN 0.149 nan 8.210 nan 0.000 0.418 168 L N 0.000 121.111 121.223 -0.186 0.000 2.131 168 L HA -0.141 4.206 4.340 0.012 0.000 0.206 168 L C 2.488 179.321 176.870 -0.062 0.000 1.087 168 L CA 0.870 55.603 54.840 -0.178 0.000 0.767 168 L CB -0.745 41.201 42.059 -0.188 0.000 0.917 168 L HN 0.275 nan 8.230 nan 0.000 0.441 169 E N 1.124 121.299 120.200 -0.041 0.000 2.170 169 E HA -0.287 4.070 4.350 0.012 0.000 0.229 169 E C -0.632 176.008 176.600 0.067 0.000 1.074 169 E CA 2.731 59.136 56.400 0.008 0.000 0.930 169 E CB -1.041 28.659 29.700 -0.001 0.000 0.806 169 E HN 0.292 nan 8.360 nan 0.000 0.478 170 P HA -0.225 nan 4.420 nan 0.000 0.210 170 P C 1.614 179.024 177.300 0.184 0.000 1.185 170 P CA 1.660 64.862 63.100 0.170 0.000 0.924 170 P CB -0.626 31.242 31.700 0.279 0.000 0.786 171 F N 0.740 120.695 119.950 0.009 0.000 2.214 171 F HA -0.255 4.279 4.527 0.011 0.000 0.302 171 F C 2.576 178.346 175.800 -0.050 0.000 1.063 171 F CA 1.448 59.406 58.000 -0.070 0.000 1.319 171 F CB -0.194 38.575 39.000 -0.384 0.000 1.046 171 F HN -0.218 nan 8.300 nan 0.000 0.505 172 R N 0.333 120.990 120.500 0.262 0.000 2.062 172 R HA -0.130 4.217 4.340 0.012 0.000 0.231 172 R C 2.180 178.536 176.300 0.095 0.000 1.136 172 R CA 1.766 57.970 56.100 0.173 0.000 0.948 172 R CB -0.293 30.058 30.300 0.086 0.000 0.845 172 R HN 0.298 nan 8.270 nan 0.000 0.430 173 K N 0.205 120.646 120.400 0.068 0.000 2.211 173 K HA -0.126 4.201 4.320 0.012 0.000 0.203 173 K C 2.163 178.770 176.600 0.012 0.000 1.050 173 K CA 0.680 56.989 56.287 0.038 0.000 0.945 173 K CB 0.005 32.528 32.500 0.038 0.000 0.732 173 K HN 0.085 nan 8.250 nan 0.000 0.451 174 Q N 1.180 120.975 119.800 -0.008 0.000 2.119 174 Q HA -0.054 4.293 4.340 0.012 0.000 0.201 174 Q C 0.131 176.067 176.000 -0.108 0.000 0.972 174 Q CA 1.212 56.971 55.803 -0.074 0.000 0.847 174 Q CB 0.216 28.869 28.738 -0.142 0.000 0.903 174 Q HN 0.297 nan 8.270 nan 0.000 0.433 175 N N 1.167 119.806 118.700 -0.102 0.000 2.990 175 N HA 0.157 4.904 4.740 0.012 0.000 0.288 175 N C -2.146 173.378 175.510 0.023 0.000 1.624 175 N CA -1.062 51.948 53.050 -0.066 0.000 0.961 175 N CB 1.258 39.674 38.487 -0.119 0.000 1.259 175 N HN 0.174 nan 8.380 nan 0.000 0.489 176 P HA -0.163 nan 4.420 nan 0.000 0.218 176 P C 0.581 177.903 177.300 0.037 0.000 1.146 176 P CA 1.308 64.427 63.100 0.030 0.000 0.813 176 P CB 0.214 31.925 31.700 0.018 0.000 0.778 177 D N -0.629 119.792 120.400 0.035 0.000 2.378 177 D HA -0.032 4.614 4.640 0.012 0.000 0.227 177 D C 0.742 177.083 176.300 0.067 0.000 1.012 177 D CA 0.323 54.349 54.000 0.043 0.000 0.905 177 D CB -0.587 40.235 40.800 0.037 0.000 0.895 177 D HN 0.274 nan 8.370 nan 0.000 0.532 178 I N 0.660 121.279 120.570 0.082 0.000 2.533 178 I HA 0.245 4.422 4.170 0.012 0.000 0.290 178 I C -0.439 175.737 176.117 0.098 0.000 1.056 178 I CA -1.516 59.849 61.300 0.109 0.000 1.057 178 I CB 2.604 40.694 38.000 0.150 0.000 1.240 178 I HN -0.171 nan 8.210 nan 0.000 0.423 179 V N 4.735 124.699 119.914 0.084 0.000 2.732 179 V HA 0.719 4.846 4.120 0.012 0.000 0.310 179 V C -0.575 175.563 176.094 0.073 0.000 1.053 179 V CA -0.464 61.876 62.300 0.067 0.000 0.957 179 V CB 2.081 33.930 31.823 0.043 0.000 1.018 179 V HN 0.591 nan 8.190 nan 0.000 0.452 180 I N 3.581 124.191 120.570 0.065 0.000 2.619 180 I HA 0.463 4.640 4.170 0.012 0.000 0.292 180 I C -1.588 174.592 176.117 0.105 0.000 1.100 180 I CA -0.598 60.742 61.300 0.066 0.000 1.043 180 I CB 2.304 40.301 38.000 -0.005 0.000 1.239 180 I HN 0.864 nan 8.210 nan 0.000 0.420 181 Y N 5.569 125.870 120.300 0.001 0.000 2.331 181 Y HA 0.435 4.992 4.550 0.012 0.000 0.334 181 Y C -0.758 175.186 175.900 0.074 0.000 0.960 181 Y CA -0.531 57.561 58.100 -0.013 0.000 1.130 181 Y CB 1.325 39.708 38.460 -0.128 0.000 1.164 181 Y HN 0.496 nan 8.280 nan 0.000 0.458 182 Q N 5.743 125.208 119.800 -0.558 0.000 2.256 182 Q HA 0.270 4.617 4.340 0.012 0.000 0.254 182 Q C -1.803 173.838 176.000 -0.598 0.000 0.916 182 Q CA -0.835 54.725 55.803 -0.406 0.000 0.932 182 Q CB 2.250 30.793 28.738 -0.326 0.000 1.207 182 Q HN 0.766 nan 8.270 nan 0.000 0.426 183 Y N 4.177 124.313 120.300 -0.273 0.000 2.359 183 Y HA 0.218 4.775 4.550 0.012 0.000 0.336 183 Y C 0.067 176.030 175.900 0.104 0.000 1.098 183 Y CA -0.333 57.726 58.100 -0.068 0.000 1.272 183 Y CB 0.383 38.965 38.460 0.204 0.000 1.112 183 Y HN 0.927 nan 8.280 nan 0.000 0.481 184 M N 1.212 120.730 119.600 -0.137 0.000 7.319 184 M HA -0.458 4.029 4.480 0.012 0.000 0.292 184 M C 0.192 176.692 176.300 0.334 0.000 0.480 184 M CA 2.518 57.877 55.300 0.099 0.000 1.311 184 M CB -1.058 31.602 32.600 0.101 0.000 0.421 184 M HN 0.608 nan 8.290 nan 0.000 0.545 185 D N 0.229 120.821 120.400 0.320 0.000 2.327 185 D HA 0.099 4.746 4.640 0.012 0.000 0.205 185 D C -0.159 176.269 176.300 0.213 0.000 0.989 185 D CA 0.532 54.706 54.000 0.291 0.000 0.873 185 D CB 0.139 41.025 40.800 0.144 0.000 0.955 185 D HN 0.287 nan 8.370 nan 0.000 0.515 186 D N 0.152 120.690 120.400 0.229 0.000 2.362 186 D HA 0.281 4.928 4.640 0.012 0.000 0.242 186 D C -0.533 175.808 176.300 0.068 0.000 1.132 186 D CA -0.008 54.048 54.000 0.093 0.000 0.907 186 D CB 1.128 42.016 40.800 0.146 0.000 1.195 186 D HN -0.107 nan 8.370 nan 0.000 0.429 187 L N 2.472 123.615 121.223 -0.134 0.000 2.441 187 L HA 0.284 4.631 4.340 0.012 0.000 0.270 187 L C -1.691 175.076 176.870 -0.171 0.000 0.973 187 L CA -0.642 54.167 54.840 -0.052 0.000 0.842 187 L CB 1.084 43.110 42.059 -0.055 0.000 1.239 187 L HN 0.240 nan 8.230 nan 0.000 0.406 188 Y N 3.863 124.143 120.300 -0.033 0.000 2.328 188 Y HA 0.659 5.216 4.550 0.012 0.000 0.337 188 Y C -0.028 175.862 175.900 -0.016 0.000 1.008 188 Y CA -0.901 57.164 58.100 -0.058 0.000 1.129 188 Y CB 1.730 40.101 38.460 -0.148 0.000 1.185 188 Y HN 0.236 nan 8.280 nan 0.000 0.476 189 V N 2.857 122.853 119.914 0.136 0.000 2.409 189 V HA 0.856 4.983 4.120 0.012 0.000 0.291 189 V C 0.208 176.442 176.094 0.234 0.000 1.020 189 V CA -0.777 61.603 62.300 0.133 0.000 0.848 189 V CB 1.272 33.130 31.823 0.059 0.000 0.990 189 V HN 0.928 nan 8.190 nan 0.000 0.430 190 G N 2.626 111.540 108.800 0.191 0.000 2.533 190 G HA2 0.867 4.834 3.960 0.012 0.000 0.304 190 G HA3 0.867 4.834 3.960 0.012 0.000 0.304 190 G C -0.698 174.310 174.900 0.180 0.000 1.263 190 G CA -0.154 45.057 45.100 0.186 0.000 0.964 190 G HN 1.158 nan 8.290 nan 0.000 0.479 191 S N -0.773 115.017 115.700 0.150 0.000 2.615 191 S HA 0.429 4.906 4.470 0.012 0.000 0.268 191 S C -1.421 173.213 174.600 0.056 0.000 1.146 191 S CA -0.787 57.495 58.200 0.136 0.000 0.818 191 S CB 1.970 65.320 63.200 0.250 0.000 1.111 191 S HN 0.331 nan 8.310 nan 0.000 0.465 192 D N 1.039 121.470 120.400 0.052 0.000 2.615 192 D HA 0.347 4.994 4.640 0.012 0.000 0.236 192 D C 0.032 176.355 176.300 0.038 0.000 1.233 192 D CA -0.017 53.997 54.000 0.023 0.000 0.829 192 D CB 0.084 40.895 40.800 0.018 0.000 1.024 192 D HN 0.411 nan 8.370 nan 0.000 0.490 193 L N 0.522 121.791 121.223 0.075 0.000 2.439 193 L HA 0.171 4.518 4.340 0.012 0.000 0.261 193 L C 1.097 178.011 176.870 0.073 0.000 1.153 193 L CA -0.538 54.357 54.840 0.092 0.000 0.808 193 L CB 0.773 42.925 42.059 0.155 0.000 1.126 193 L HN -0.223 nan 8.230 nan 0.000 0.460 194 E N 1.178 121.418 120.200 0.066 0.000 2.344 194 E HA 0.083 4.440 4.350 0.012 0.000 0.270 194 E C 1.165 177.812 176.600 0.079 0.000 1.021 194 E CA 0.109 56.541 56.400 0.053 0.000 0.887 194 E CB 0.973 30.697 29.700 0.041 0.000 0.997 194 E HN 0.401 nan 8.360 nan 0.000 0.429 195 I N 2.343 122.948 120.570 0.059 0.000 2.322 195 I HA -0.450 3.727 4.170 0.012 0.000 0.235 195 I C 2.061 178.245 176.117 0.112 0.000 0.967 195 I CA 2.083 63.429 61.300 0.077 0.000 1.260 195 I CB -0.829 37.199 38.000 0.047 0.000 0.968 195 I HN 0.658 nan 8.210 nan 0.000 0.398 196 G N -0.390 108.456 108.800 0.077 0.000 2.545 196 G HA2 -0.378 3.589 3.960 0.012 0.000 0.217 196 G HA3 -0.378 3.589 3.960 0.012 0.000 0.217 196 G C 1.419 176.368 174.900 0.081 0.000 1.218 196 G CA 1.348 46.489 45.100 0.069 0.000 0.787 196 G HN 0.390 nan 8.290 nan 0.000 0.571 197 Q N 0.202 120.049 119.800 0.079 0.000 2.029 197 Q HA -0.218 4.129 4.340 0.012 0.000 0.209 197 Q C 2.190 178.251 176.000 0.101 0.000 0.999 197 Q CA 2.610 58.459 55.803 0.077 0.000 0.857 197 Q CB -1.049 27.732 28.738 0.071 0.000 0.926 197 Q HN 0.742 nan 8.270 nan 0.000 0.415 198 H N -0.087 119.010 119.070 0.045 0.000 2.261 198 H HA -0.183 4.381 4.556 0.012 0.000 0.290 198 H C 2.071 177.437 175.328 0.063 0.000 1.081 198 H CA 2.723 58.805 56.048 0.057 0.000 1.196 198 H CB -0.316 29.479 29.762 0.054 0.000 1.350 198 H HN 0.281 nan 8.280 nan 0.000 0.498 199 R N -0.541 120.025 120.500 0.110 0.000 2.153 199 R HA -0.204 4.142 4.340 0.012 0.000 0.252 199 R C 2.327 178.622 176.300 -0.008 0.000 1.158 199 R CA 2.399 58.524 56.100 0.041 0.000 0.975 199 R CB -0.526 29.833 30.300 0.099 0.000 0.871 199 R HN 0.738 nan 8.270 nan 0.000 0.450 200 T N -1.156 113.407 114.554 0.015 0.000 2.770 200 T HA -0.036 4.321 4.350 0.012 0.000 0.263 200 T C 1.787 176.501 174.700 0.023 0.000 1.039 200 T CA 0.643 62.757 62.100 0.023 0.000 1.142 200 T CB -0.126 68.761 68.868 0.032 0.000 0.868 200 T HN 0.071 nan 8.240 nan 0.000 0.435 201 K N 0.921 121.326 120.400 0.008 0.000 2.160 201 K HA 0.025 4.352 4.320 0.012 0.000 0.206 201 K C 2.170 178.819 176.600 0.081 0.000 1.047 201 K CA 0.833 57.152 56.287 0.053 0.000 0.930 201 K CB -0.757 31.764 32.500 0.036 0.000 0.720 201 K HN 0.388 nan 8.250 nan 0.000 0.450 202 I N 1.803 122.338 120.570 -0.058 0.000 2.127 202 I HA -0.261 3.916 4.170 0.012 0.000 0.241 202 I C 2.247 178.376 176.117 0.020 0.000 1.075 202 I CA 1.494 62.755 61.300 -0.064 0.000 1.334 202 I CB -0.154 37.773 38.000 -0.122 0.000 1.040 202 I HN 0.132 nan 8.210 nan 0.000 0.405 203 E N -0.127 120.094 120.200 0.035 0.000 2.153 203 E HA -0.270 4.087 4.350 0.012 0.000 0.194 203 E C 2.078 178.744 176.600 0.109 0.000 0.988 203 E CA 0.945 57.382 56.400 0.061 0.000 0.811 203 E CB -0.242 29.488 29.700 0.050 0.000 0.746 203 E HN 0.592 nan 8.360 nan 0.000 0.466 204 E N 0.693 120.982 120.200 0.147 0.000 2.110 204 E HA -0.143 4.214 4.350 0.012 0.000 0.193 204 E C 2.186 179.032 176.600 0.409 0.000 0.988 204 E CA 0.496 57.034 56.400 0.229 0.000 0.804 204 E CB 0.032 29.849 29.700 0.196 0.000 0.745 204 E HN 0.158 nan 8.360 nan 0.000 0.458 205 L N 0.516 121.950 121.223 0.351 0.000 1.988 205 L HA -0.146 4.201 4.340 0.012 0.000 0.207 205 L C 2.512 179.403 176.870 0.035 0.000 1.071 205 L CA 1.380 56.234 54.840 0.023 0.000 0.744 205 L CB -0.302 41.583 42.059 -0.291 0.000 0.893 205 L HN 0.123 nan 8.230 nan 0.000 0.433 206 R N -0.608 119.914 120.500 0.038 0.000 2.204 206 R HA -0.240 4.106 4.340 0.012 0.000 0.253 206 R C 2.252 178.615 176.300 0.104 0.000 1.172 206 R CA 1.657 57.789 56.100 0.053 0.000 0.994 206 R CB -0.092 30.236 30.300 0.047 0.000 0.874 206 R HN 0.533 nan 8.270 nan 0.000 0.462 207 Q N -1.030 118.855 119.800 0.142 0.000 2.033 207 Q HA -0.142 4.205 4.340 0.012 0.000 0.196 207 Q C 1.931 178.051 176.000 0.199 0.000 0.970 207 Q CA 1.525 57.414 55.803 0.144 0.000 0.828 207 Q CB -0.490 28.326 28.738 0.130 0.000 0.895 207 Q HN 0.586 nan 8.270 nan 0.000 0.440 208 H N 0.557 119.731 119.070 0.174 0.000 2.390 208 H HA -0.094 4.469 4.556 0.012 0.000 0.298 208 H C 2.016 177.532 175.328 0.314 0.000 1.106 208 H CA 1.403 57.598 56.048 0.245 0.000 1.297 208 H CB 0.075 30.063 29.762 0.376 0.000 1.375 208 H HN 0.084 nan 8.280 nan 0.000 0.509 209 L N -0.174 121.304 121.223 0.424 0.000 2.027 209 L HA -0.165 4.182 4.340 0.012 0.000 0.206 209 L C 2.554 179.640 176.870 0.360 0.000 1.074 209 L CA 0.881 55.955 54.840 0.389 0.000 0.745 209 L CB -0.491 41.673 42.059 0.175 0.000 0.898 209 L HN 0.331 nan 8.230 nan 0.000 0.433 210 L N -0.217 121.133 121.223 0.212 0.000 2.081 210 L HA -0.240 4.107 4.340 0.012 0.000 0.212 210 L C 2.721 179.643 176.870 0.088 0.000 1.080 210 L CA 1.265 56.187 54.840 0.136 0.000 0.754 210 L CB -0.509 41.600 42.059 0.083 0.000 0.893 210 L HN 0.235 nan 8.230 nan 0.000 0.433 211 R N -1.034 119.470 120.500 0.006 0.000 2.316 211 R HA -0.195 4.152 4.340 0.012 0.000 0.232 211 R C 0.404 176.479 176.300 -0.375 0.000 1.137 211 R CA 1.339 57.276 56.100 -0.272 0.000 1.012 211 R CB -0.184 29.815 30.300 -0.502 0.000 0.859 211 R HN 0.445 nan 8.270 nan 0.000 0.474 212 W N -1.004 120.324 121.300 0.046 0.000 2.128 212 W HA 0.359 5.026 4.660 0.012 0.000 0.356 212 W C 0.939 177.501 176.519 0.071 0.000 0.891 212 W CA -0.058 57.324 57.345 0.062 0.000 2.408 212 W CB 0.322 29.833 29.460 0.085 0.000 1.234 212 W HN 0.052 nan 8.180 nan 0.000 0.597 213 G N 1.004 109.935 108.800 0.219 0.000 2.205 213 G HA2 -0.353 3.614 3.960 0.012 0.000 0.269 213 G HA3 -0.353 3.614 3.960 0.012 0.000 0.269 213 G C 0.175 175.174 174.900 0.165 0.000 0.977 213 G CA 0.116 45.313 45.100 0.162 0.000 0.652 213 G HN 0.291 nan 8.290 nan 0.000 0.539 214 L N 1.700 123.050 121.223 0.212 0.000 2.342 214 L HA 0.396 4.743 4.340 0.012 0.000 0.285 214 L C 0.927 177.873 176.870 0.125 0.000 1.095 214 L CA 0.193 55.138 54.840 0.175 0.000 0.843 214 L CB 1.075 43.257 42.059 0.205 0.000 1.201 214 L HN 0.213 nan 8.230 nan 0.000 0.445 215 T N 2.305 116.910 114.554 0.086 0.000 2.767 215 T HA 0.483 4.840 4.350 0.012 0.000 0.284 215 T C 0.118 174.842 174.700 0.040 0.000 0.973 215 T CA -0.491 61.642 62.100 0.056 0.000 0.996 215 T CB 0.770 69.658 68.868 0.032 0.000 0.927 215 T HN 0.679 nan 8.240 nan 0.000 0.456 216 T N 3.599 118.175 114.554 0.037 0.000 2.950 216 T HA 0.743 5.100 4.350 0.012 0.000 0.288 216 T C -2.668 172.047 174.700 0.024 0.000 1.035 216 T CA -1.831 60.285 62.100 0.027 0.000 1.028 216 T CB 1.316 70.200 68.868 0.025 0.000 1.109 216 T HN 0.515 nan 8.240 nan 0.000 0.514 217 P HA 0.217 nan 4.420 nan 0.000 0.272 217 P C -0.629 176.715 177.300 0.073 0.000 1.223 217 P CA -0.236 62.887 63.100 0.039 0.000 0.784 217 P CB 0.574 32.303 31.700 0.049 0.000 0.923 218 D N 0.937 121.411 120.400 0.124 0.000 2.344 218 D HA 0.008 4.655 4.640 0.012 0.000 0.244 218 D C 1.224 177.602 176.300 0.130 0.000 1.134 218 D CA -0.263 53.825 54.000 0.146 0.000 0.930 218 D CB 1.188 42.114 40.800 0.209 0.000 1.175 218 D HN 0.178 nan 8.370 nan 0.000 0.437 219 K N 2.060 122.505 120.400 0.075 0.000 2.089 219 K HA -0.221 4.106 4.320 0.012 0.000 0.210 219 K C 1.467 178.064 176.600 -0.005 0.000 1.048 219 K CA 1.797 58.108 56.287 0.041 0.000 0.926 219 K CB -0.020 32.500 32.500 0.033 0.000 0.714 219 K HN 0.170 nan 8.250 nan 0.000 0.448 220 K N -0.728 119.638 120.400 -0.057 0.000 2.147 220 K HA -0.112 4.215 4.320 0.012 0.000 0.205 220 K C 1.298 177.643 176.600 -0.424 0.000 1.049 220 K CA 1.717 57.848 56.287 -0.260 0.000 0.936 220 K CB -0.213 32.055 32.500 -0.387 0.000 0.722 220 K HN 0.481 nan 8.250 nan 0.000 0.446 221 H N -0.825 118.256 119.070 0.018 0.000 2.594 221 H HA 0.226 4.788 4.556 0.012 0.000 0.279 221 H C -0.099 175.243 175.328 0.023 0.000 1.042 221 H CA -0.395 55.664 56.048 0.018 0.000 1.177 221 H CB 0.270 30.039 29.762 0.013 0.000 1.524 221 H HN 0.106 nan 8.280 nan 0.000 0.537 222 Q N 0.946 120.802 119.800 0.092 0.000 2.584 222 Q HA 0.190 4.537 4.340 0.012 0.000 0.218 222 Q C -0.166 175.879 176.000 0.075 0.000 1.079 222 Q CA 0.111 55.962 55.803 0.079 0.000 1.008 222 Q CB 0.944 29.723 28.738 0.067 0.000 1.267 222 Q HN 0.222 nan 8.270 nan 0.000 0.586 223 K N 1.268 121.726 120.400 0.097 0.000 2.274 223 K HA 0.297 4.624 4.320 0.012 0.000 0.262 223 K C -0.845 175.851 176.600 0.160 0.000 0.961 223 K CA -0.408 55.957 56.287 0.131 0.000 0.833 223 K CB 1.286 33.910 32.500 0.207 0.000 1.102 223 K HN 0.411 nan 8.250 nan 0.000 0.436 224 E N 2.265 122.463 120.200 -0.002 0.000 2.320 224 E HA 0.411 4.768 4.350 0.012 0.000 0.264 224 E C -2.463 173.781 176.600 -0.593 0.000 0.923 224 E CA -2.212 54.112 56.400 -0.128 0.000 0.796 224 E CB 1.507 31.171 29.700 -0.060 0.000 1.262 224 E HN 0.319 nan 8.360 nan 0.000 0.428 225 P HA 0.088 nan 4.420 nan 0.000 0.270 225 P C -2.314 174.705 177.300 -0.468 0.000 1.227 225 P CA -0.535 62.009 63.100 -0.925 0.000 0.788 225 P CB -0.338 31.133 31.700 -0.380 0.000 0.926 226 P HA 0.270 nan 4.420 nan 0.000 0.275 226 P C -1.078 175.951 177.300 -0.452 0.000 1.266 226 P CA 0.063 62.881 63.100 -0.470 0.000 0.793 226 P CB 0.367 31.741 31.700 -0.543 0.000 1.074 227 F N -0.092 119.881 119.950 0.037 0.000 2.445 227 F HA 0.301 4.835 4.527 0.011 0.000 0.348 227 F C -0.232 175.692 175.800 0.206 0.000 1.125 227 F CA -0.516 57.566 58.000 0.137 0.000 0.983 227 F CB 0.683 39.774 39.000 0.152 0.000 1.198 227 F HN -0.048 nan 8.300 nan 0.000 0.436 228 L N 3.861 125.308 121.223 0.373 0.000 2.423 228 L HA 0.118 4.465 4.340 0.012 0.000 0.249 228 L C -0.780 176.305 176.870 0.358 0.000 1.276 228 L CA -0.001 55.023 54.840 0.307 0.000 1.199 228 L CB -0.590 41.583 42.059 0.190 0.000 1.407 228 L HN 0.562 nan 8.230 nan 0.000 0.410 229 W N 4.761 126.185 121.300 0.207 0.000 2.311 229 W HA 0.489 5.155 4.660 0.011 0.000 0.317 229 W C 0.187 176.798 176.519 0.153 0.000 1.065 229 W CA -1.456 55.961 57.345 0.119 0.000 1.364 229 W CB 0.479 29.956 29.460 0.028 0.000 1.233 229 W HN 0.349 nan 8.180 nan 0.000 0.409 230 M N 7.004 126.421 119.600 -0.306 0.000 3.707 230 M HA -0.246 4.241 4.480 0.012 0.000 0.160 230 M C 1.379 177.444 176.300 -0.393 0.000 1.476 230 M CA 1.779 56.814 55.300 -0.442 0.000 0.992 230 M CB -1.303 30.852 32.600 -0.741 0.000 1.319 230 M HN 1.044 nan 8.290 nan 0.000 0.450 231 G N -0.217 108.394 108.800 -0.315 0.000 2.184 231 G HA2 -0.297 3.670 3.960 0.012 0.000 0.264 231 G HA3 -0.297 3.670 3.960 0.012 0.000 0.264 231 G C -0.283 174.573 174.900 -0.073 0.000 0.975 231 G CA 0.623 45.524 45.100 -0.331 0.000 0.642 231 G HN 0.699 nan 8.290 nan 0.000 0.536 232 Y N -0.646 119.859 120.300 0.342 0.000 2.659 232 Y HA 0.736 5.292 4.550 0.011 0.000 0.333 232 Y C 0.421 176.524 175.900 0.338 0.000 1.064 232 Y CA -1.018 57.328 58.100 0.409 0.000 1.141 232 Y CB 1.598 40.335 38.460 0.462 0.000 1.316 232 Y HN 0.047 nan 8.280 nan 0.000 0.509 233 E N 1.620 122.145 120.200 0.540 0.000 2.283 233 E HA 0.415 4.772 4.350 0.012 0.000 0.258 233 E C -1.985 174.813 176.600 0.331 0.000 0.893 233 E CA -0.353 56.244 56.400 0.329 0.000 0.798 233 E CB 0.909 30.748 29.700 0.233 0.000 1.242 233 E HN 0.511 nan 8.360 nan 0.000 0.414 234 L N 5.148 126.550 121.223 0.297 0.000 2.276 234 L HA 0.418 4.765 4.340 0.012 0.000 0.286 234 L C 0.085 177.062 176.870 0.178 0.000 1.024 234 L CA -0.683 54.364 54.840 0.344 0.000 0.826 234 L CB 0.650 42.968 42.059 0.432 0.000 1.211 234 L HN 0.443 nan 8.230 nan 0.000 0.422 235 H N 3.140 122.399 119.070 0.316 0.000 2.496 235 H HA 0.251 4.813 4.556 0.011 0.000 0.342 235 H C -1.663 173.854 175.328 0.315 0.000 1.170 235 H CA -1.855 54.319 56.048 0.209 0.000 1.274 235 H CB 1.905 31.733 29.762 0.109 0.000 1.538 235 H HN 0.274 nan 8.280 nan 0.000 0.542 236 P HA -0.143 nan 4.420 nan 0.000 0.215 236 P C 0.816 178.348 177.300 0.386 0.000 1.153 236 P CA 1.530 64.787 63.100 0.262 0.000 0.853 236 P CB 0.338 32.122 31.700 0.140 0.000 0.788 237 D N -1.598 119.006 120.400 0.339 0.000 2.379 237 D HA 0.031 4.678 4.640 0.012 0.000 0.208 237 D C 0.496 176.877 176.300 0.136 0.000 1.065 237 D CA 0.343 54.511 54.000 0.280 0.000 0.848 237 D CB 0.155 41.004 40.800 0.081 0.000 0.949 237 D HN 0.283 nan 8.370 nan 0.000 0.509 238 K N -0.938 119.522 120.400 0.101 0.000 2.578 238 K HA 0.476 4.803 4.320 0.012 0.000 0.287 238 K C -1.209 175.409 176.600 0.030 0.000 1.010 238 K CA -1.075 55.076 56.287 -0.225 0.000 0.889 238 K CB 1.597 33.891 32.500 -0.344 0.000 1.514 238 K HN 0.113 nan 8.250 nan 0.000 0.424 239 W N 0.071 121.240 121.300 -0.218 0.000 3.032 239 W HA 0.770 5.437 4.660 0.011 0.000 0.341 239 W C -1.446 175.133 176.519 0.100 0.000 1.202 239 W CA -0.868 56.488 57.345 0.018 0.000 1.132 239 W CB 1.186 30.633 29.460 -0.022 0.000 1.465 239 W HN 0.905 nan 8.180 nan 0.000 0.576 240 T N -0.423 114.224 114.554 0.155 0.000 2.661 240 T HA 0.433 4.790 4.350 0.012 0.000 0.303 240 T C -1.493 173.432 174.700 0.375 0.000 1.658 240 T CA -0.072 61.945 62.100 -0.139 0.000 0.974 240 T CB 0.733 69.553 68.868 -0.079 0.000 1.857 240 T HN 1.002 nan 8.240 nan 0.000 0.475 241 V N 1.155 121.213 119.914 0.240 0.000 2.539 241 V HA 0.653 4.780 4.120 0.012 0.000 0.292 241 V C 0.304 176.596 176.094 0.330 0.000 1.045 241 V CA -0.886 61.641 62.300 0.378 0.000 0.945 241 V CB 0.970 32.963 31.823 0.283 0.000 0.993 241 V HN 0.977 nan 8.190 nan 0.000 0.464 242 Q N 4.016 124.009 119.800 0.323 0.000 2.369 242 Q HA 0.168 4.515 4.340 0.012 0.000 0.295 242 Q C -2.089 174.029 176.000 0.197 0.000 1.075 242 Q CA -0.997 54.938 55.803 0.220 0.000 0.941 242 Q CB -0.015 28.812 28.738 0.149 0.000 1.260 242 Q HN 0.662 nan 8.270 nan 0.000 0.417 243 P HA -0.121 nan 4.420 nan 0.000 0.258 243 P C -0.856 176.501 177.300 0.096 0.000 1.172 243 P CA 0.880 64.055 63.100 0.124 0.000 0.762 243 P CB 0.273 32.030 31.700 0.095 0.000 0.764 244 I N 5.122 125.741 120.570 0.081 0.000 2.328 244 I HA 0.217 4.394 4.170 0.012 0.000 0.287 244 I C -0.222 175.904 176.117 0.014 0.000 1.012 244 I CA -1.209 60.122 61.300 0.051 0.000 1.195 244 I CB 1.475 39.513 38.000 0.063 0.000 1.350 244 I HN 0.097 nan 8.210 nan 0.000 0.464 245 V N 6.968 126.895 119.914 0.021 0.000 2.383 245 V HA 0.494 4.621 4.120 0.012 0.000 0.275 245 V C -0.364 175.747 176.094 0.028 0.000 1.036 245 V CA -0.595 61.715 62.300 0.016 0.000 0.889 245 V CB 1.253 33.085 31.823 0.014 0.000 0.985 245 V HN 0.615 nan 8.190 nan 0.000 0.459 246 L N 6.360 127.605 121.223 0.037 0.000 2.292 246 L HA 0.514 4.861 4.340 0.012 0.000 0.284 246 L C -1.825 175.104 176.870 0.098 0.000 1.065 246 L CA -1.485 53.407 54.840 0.087 0.000 0.806 246 L CB 1.304 43.416 42.059 0.089 0.000 1.175 246 L HN 0.506 nan 8.230 nan 0.000 0.431 247 P HA 0.059 nan 4.420 nan 0.000 0.272 247 P C -0.337 177.020 177.300 0.095 0.000 1.240 247 P CA -0.205 62.899 63.100 0.006 0.000 0.791 247 P CB 0.646 32.219 31.700 -0.213 0.000 0.978 248 E N 0.151 120.353 120.200 0.003 0.000 3.157 248 E HA 0.102 4.459 4.350 0.012 0.000 0.203 248 E C -0.419 176.181 176.600 0.001 0.000 0.982 248 E CA -0.234 56.209 56.400 0.072 0.000 1.217 248 E CB -0.362 29.363 29.700 0.042 0.000 1.123 248 E HN 0.200 nan 8.360 nan 0.000 0.457 249 K N 0.002 120.290 120.400 -0.186 0.000 2.188 249 K HA 0.058 4.385 4.320 0.012 0.000 0.246 249 K C 0.118 176.689 176.600 -0.049 0.000 1.026 249 K CA 0.189 56.279 56.287 -0.328 0.000 0.871 249 K CB 0.552 32.487 32.500 -0.942 0.000 1.042 249 K HN 0.133 nan 8.250 nan 0.000 0.509 250 D N -0.531 119.832 120.400 -0.063 0.000 2.514 250 D HA -0.039 4.608 4.640 0.012 0.000 0.249 250 D C 0.155 176.522 176.300 0.111 0.000 1.036 250 D CA 0.603 54.644 54.000 0.068 0.000 0.911 250 D CB 0.536 41.350 40.800 0.024 0.000 1.145 250 D HN 0.298 nan 8.370 nan 0.000 0.495 251 S N 0.401 116.088 115.700 -0.021 0.000 2.498 251 S HA 0.344 4.821 4.470 0.012 0.000 0.324 251 S C -1.401 173.157 174.600 -0.070 0.000 1.071 251 S CA -0.695 57.516 58.200 0.017 0.000 1.113 251 S CB 0.078 63.265 63.200 -0.021 0.000 0.976 251 S HN 0.004 nan 8.310 nan 0.000 0.462 252 W N 3.179 124.474 121.300 -0.007 0.000 2.391 252 W HA 0.431 5.099 4.660 0.014 0.000 0.311 252 W C 0.534 177.049 176.519 -0.007 0.000 1.087 252 W CA -0.502 56.839 57.345 -0.008 0.000 1.209 252 W CB 1.463 30.918 29.460 -0.008 0.000 1.273 252 W HN 0.377 nan 8.180 nan 0.000 0.482 253 T N 2.285 116.951 114.554 0.187 0.000 2.907 253 T HA 0.106 4.463 4.350 0.012 0.000 0.284 253 T C 1.315 176.093 174.700 0.130 0.000 1.004 253 T CA -0.640 61.529 62.100 0.115 0.000 1.063 253 T CB 1.634 70.530 68.868 0.047 0.000 0.992 253 T HN 0.272 nan 8.240 nan 0.000 0.483 254 V N 2.883 122.849 119.914 0.086 0.000 2.313 254 V HA -0.256 3.870 4.120 0.012 0.000 0.253 254 V C 2.604 178.740 176.094 0.071 0.000 1.070 254 V CA 1.988 64.329 62.300 0.068 0.000 1.057 254 V CB -0.679 31.169 31.823 0.042 0.000 0.653 254 V HN 0.854 nan 8.190 nan 0.000 0.450 255 N N 0.192 118.929 118.700 0.061 0.000 2.080 255 N HA -0.192 4.555 4.740 0.012 0.000 0.189 255 N C 1.580 177.136 175.510 0.075 0.000 1.036 255 N CA 1.919 54.999 53.050 0.050 0.000 0.846 255 N CB -0.195 38.308 38.487 0.027 0.000 1.015 255 N HN 0.525 nan 8.380 nan 0.000 0.423 256 D N 1.049 121.510 120.400 0.101 0.000 2.123 256 D HA -0.140 4.507 4.640 0.012 0.000 0.196 256 D C 2.142 178.610 176.300 0.280 0.000 0.992 256 D CA 0.802 54.892 54.000 0.150 0.000 0.833 256 D CB -0.244 40.626 40.800 0.117 0.000 0.954 256 D HN 0.415 nan 8.370 nan 0.000 0.455 257 I N 0.968 121.710 120.570 0.286 0.000 2.179 257 I HA -0.274 3.903 4.170 0.012 0.000 0.242 257 I C 2.638 178.813 176.117 0.097 0.000 1.088 257 I CA 1.050 62.461 61.300 0.184 0.000 1.357 257 I CB -0.246 37.809 38.000 0.091 0.000 1.051 257 I HN -0.036 nan 8.210 nan 0.000 0.409 258 Q N 0.608 120.455 119.800 0.078 0.000 2.096 258 Q HA -0.251 4.096 4.340 0.012 0.000 0.204 258 Q C 2.249 178.280 176.000 0.052 0.000 0.982 258 Q CA 1.554 57.386 55.803 0.049 0.000 0.850 258 Q CB -0.099 28.661 28.738 0.037 0.000 0.901 258 Q HN 0.459 nan 8.270 nan 0.000 0.422 259 K N 0.226 120.666 120.400 0.067 0.000 2.057 259 K HA -0.155 4.171 4.320 0.012 0.000 0.206 259 K C 2.096 178.740 176.600 0.073 0.000 1.050 259 K CA 0.707 57.028 56.287 0.056 0.000 0.935 259 K CB -0.176 32.353 32.500 0.048 0.000 0.715 259 K HN 0.076 nan 8.250 nan 0.000 0.439 260 L N 1.202 122.497 121.223 0.119 0.000 1.955 260 L HA -0.226 4.121 4.340 0.012 0.000 0.213 260 L C 2.129 179.035 176.870 0.060 0.000 1.072 260 L CA 1.611 56.521 54.840 0.117 0.000 0.755 260 L CB -0.655 41.488 42.059 0.140 0.000 0.888 260 L HN -0.095 nan 8.230 nan 0.000 0.432 261 V N 0.298 120.234 119.914 0.037 0.000 2.277 261 V HA -0.352 3.775 4.120 0.012 0.000 0.253 261 V C 2.581 178.704 176.094 0.049 0.000 1.067 261 V CA 2.034 64.349 62.300 0.025 0.000 1.047 261 V CB -1.997 29.835 31.823 0.014 0.000 0.649 261 V HN 0.689 nan 8.190 nan 0.000 0.447 262 G N -0.357 108.473 108.800 0.050 0.000 2.480 262 G HA2 -0.267 3.700 3.960 0.012 0.000 0.216 262 G HA3 -0.267 3.700 3.960 0.012 0.000 0.216 262 G C 1.632 176.586 174.900 0.090 0.000 1.200 262 G CA 1.030 46.165 45.100 0.058 0.000 0.782 262 G HN 0.496 nan 8.290 nan 0.000 0.554 263 K N -0.102 120.342 120.400 0.074 0.000 2.103 263 K HA 0.056 4.383 4.320 0.012 0.000 0.207 263 K C 2.549 179.243 176.600 0.156 0.000 1.048 263 K CA 0.666 57.016 56.287 0.104 0.000 0.930 263 K CB -0.282 32.258 32.500 0.065 0.000 0.716 263 K HN 0.267 nan 8.250 nan 0.000 0.444 264 L N 1.166 122.449 121.223 0.100 0.000 2.017 264 L HA -0.235 4.112 4.340 0.012 0.000 0.208 264 L C 2.052 178.990 176.870 0.113 0.000 1.073 264 L CA 1.384 56.271 54.840 0.078 0.000 0.745 264 L CB -0.597 41.481 42.059 0.032 0.000 0.894 264 L HN 0.332 nan 8.230 nan 0.000 0.432 265 N N -0.684 118.094 118.700 0.130 0.000 2.036 265 N HA -0.297 4.450 4.740 0.012 0.000 0.195 265 N C 1.764 177.398 175.510 0.206 0.000 1.037 265 N CA 1.739 54.875 53.050 0.145 0.000 0.855 265 N CB -0.330 38.245 38.487 0.146 0.000 1.033 265 N HN 0.503 nan 8.380 nan 0.000 0.423 266 W N 2.293 123.621 121.300 0.046 0.000 2.304 266 W HA -0.305 4.363 4.660 0.013 0.000 0.315 266 W C 2.300 178.885 176.519 0.109 0.000 1.233 266 W CA 1.848 59.226 57.345 0.055 0.000 1.261 266 W CB -0.229 29.235 29.460 0.007 0.000 1.150 266 W HN 0.065 nan 8.180 nan 0.000 0.494 267 A N 0.740 123.651 122.820 0.152 0.000 1.908 267 A HA -0.265 4.062 4.320 0.012 0.000 0.218 267 A C 1.990 179.628 177.584 0.090 0.000 1.181 267 A CA 2.574 54.687 52.037 0.126 0.000 0.627 267 A CB -1.332 17.739 19.000 0.118 0.000 0.818 267 A HN 0.362 nan 8.150 nan 0.000 0.445 268 S N 0.411 116.149 115.700 0.065 0.000 2.421 268 S HA -0.344 4.133 4.470 0.012 0.000 0.239 268 S C 1.979 176.573 174.600 -0.010 0.000 1.054 268 S CA 1.896 60.119 58.200 0.038 0.000 1.035 268 S CB -0.608 62.618 63.200 0.044 0.000 0.840 268 S HN 0.920 nan 8.310 nan 0.000 0.475 269 Q N -0.211 119.570 119.800 -0.033 0.000 2.437 269 Q HA 0.083 4.430 4.340 0.012 0.000 0.210 269 Q C 1.703 177.742 176.000 0.065 0.000 0.972 269 Q CA 1.056 56.871 55.803 0.020 0.000 0.903 269 Q CB -0.115 28.661 28.738 0.063 0.000 0.967 269 Q HN 0.607 nan 8.270 nan 0.000 0.486 270 I N -1.642 118.903 120.570 -0.042 0.000 4.399 270 I HA 0.186 4.363 4.170 0.012 0.000 0.301 270 I C -0.640 175.307 176.117 -0.283 0.000 1.198 270 I CA -0.384 60.790 61.300 -0.210 0.000 1.315 270 I CB 0.922 38.639 38.000 -0.473 0.000 1.452 270 I HN -0.031 nan 8.210 nan 0.000 0.457 271 Y N 3.852 124.090 120.300 -0.104 0.000 2.404 271 Y HA 0.456 5.012 4.550 0.010 0.000 0.344 271 Y C -2.191 173.670 175.900 -0.065 0.000 0.995 271 Y CA -2.467 55.583 58.100 -0.083 0.000 1.201 271 Y CB 0.045 38.469 38.460 -0.061 0.000 1.151 271 Y HN 0.076 nan 8.280 nan 0.000 0.517 272 P HA 0.255 nan 4.420 nan 0.000 0.279 272 P C 0.615 177.945 177.300 0.050 0.000 1.252 272 P CA 0.109 63.227 63.100 0.029 0.000 0.811 272 P CB 1.195 32.898 31.700 0.005 0.000 1.035 273 G N 0.876 109.695 108.800 0.031 0.000 2.168 273 G HA2 -0.221 3.746 3.960 0.012 0.000 0.263 273 G HA3 -0.221 3.746 3.960 0.012 0.000 0.263 273 G C 0.264 175.174 174.900 0.017 0.000 0.977 273 G CA -0.402 44.711 45.100 0.023 0.000 0.659 273 G HN 0.441 nan 8.290 nan 0.000 0.533 274 I N 0.714 121.300 120.570 0.027 0.000 2.692 274 I HA 0.248 4.425 4.170 0.012 0.000 0.284 274 I C 0.681 176.800 176.117 0.003 0.000 1.159 274 I CA 0.702 62.008 61.300 0.010 0.000 1.423 274 I CB 0.799 38.812 38.000 0.022 0.000 1.380 274 I HN 0.094 nan 8.210 nan 0.000 0.580 275 K N 5.076 125.468 120.400 -0.013 0.000 2.468 275 K HA 0.434 4.761 4.320 0.012 0.000 0.252 275 K C 0.079 176.663 176.600 -0.027 0.000 0.932 275 K CA -0.450 55.827 56.287 -0.017 0.000 0.794 275 K CB 2.916 35.402 32.500 -0.025 0.000 1.241 275 K HN 0.422 nan 8.250 nan 0.000 0.428 276 V N -0.864 119.036 119.914 -0.023 0.000 3.432 276 V HA 0.164 4.290 4.120 0.012 0.000 0.298 276 V C 1.805 177.876 176.094 -0.039 0.000 1.464 276 V CA -0.086 62.195 62.300 -0.032 0.000 1.046 276 V CB 0.208 32.022 31.823 -0.015 0.000 0.887 276 V HN 0.760 nan 8.190 nan 0.000 0.441 277 R N 0.817 121.295 120.500 -0.036 0.000 2.122 277 R HA -0.220 4.127 4.340 0.012 0.000 0.236 277 R C 2.340 178.612 176.300 -0.047 0.000 1.129 277 R CA 2.771 58.848 56.100 -0.038 0.000 0.925 277 R CB -0.267 30.010 30.300 -0.038 0.000 0.850 277 R HN 0.560 nan 8.270 nan 0.000 0.431 278 Q N 0.467 120.233 119.800 -0.057 0.000 2.152 278 Q HA -0.102 4.245 4.340 0.012 0.000 0.206 278 Q C 1.375 177.325 176.000 -0.085 0.000 0.985 278 Q CA 1.059 56.821 55.803 -0.068 0.000 0.863 278 Q CB -0.417 28.276 28.738 -0.074 0.000 0.904 278 Q HN 0.379 nan 8.270 nan 0.000 0.422 282 L N 1.973 123.170 121.223 -0.043 0.000 2.447 282 L HA -0.076 4.271 4.340 0.012 0.000 0.225 282 L C 1.657 178.516 176.870 -0.017 0.000 1.148 282 L CA 1.044 55.861 54.840 -0.038 0.000 0.808 282 L CB -0.265 41.758 42.059 -0.060 0.000 0.928 282 L HN 0.187 nan 8.230 nan 0.000 0.448 283 L N -1.021 120.194 121.223 -0.014 0.000 2.509 283 L HA 0.041 4.388 4.340 0.012 0.000 0.222 283 L C 1.045 177.914 176.870 -0.002 0.000 1.123 283 L CA -0.082 54.756 54.840 -0.003 0.000 0.856 283 L CB -0.280 41.778 42.059 -0.002 0.000 0.985 283 L HN 0.141 nan 8.230 nan 0.000 0.456 284 R N 0.630 121.127 120.500 -0.006 0.000 2.585 284 R HA 0.118 4.465 4.340 0.012 0.000 0.275 284 R C 1.369 177.669 176.300 -0.001 0.000 1.018 284 R CA 0.740 56.838 56.100 -0.004 0.000 1.072 284 R CB -0.083 30.213 30.300 -0.007 0.000 0.953 284 R HN 0.291 nan 8.270 nan 0.000 0.419 285 G N 1.714 110.515 108.800 0.001 0.000 2.228 285 G HA2 -0.393 3.574 3.960 0.012 0.000 0.270 285 G HA3 -0.393 3.574 3.960 0.012 0.000 0.270 285 G C 0.411 175.315 174.900 0.005 0.000 0.976 285 G CA 0.888 45.989 45.100 0.003 0.000 0.636 285 G HN 0.832 nan 8.290 nan 0.000 0.542 286 T N -0.828 113.729 114.554 0.007 0.000 2.867 286 T HA 0.332 4.688 4.350 0.012 0.000 0.290 286 T C 1.186 175.891 174.700 0.009 0.000 1.025 286 T CA 1.063 63.169 62.100 0.010 0.000 1.146 286 T CB 0.990 69.866 68.868 0.013 0.000 1.024 286 T HN 0.814 nan 8.240 nan 0.000 0.519 287 K N 1.215 121.621 120.400 0.010 0.000 2.354 287 K HA 0.650 4.977 4.320 0.012 0.000 0.194 287 K C 0.421 177.026 176.600 0.009 0.000 1.038 287 K CA 0.027 56.319 56.287 0.009 0.000 1.052 287 K CB 0.574 33.079 32.500 0.008 0.000 0.861 287 K HN 0.849 nan 8.250 nan 0.000 0.535 288 A N 0.180 123.007 122.820 0.011 0.000 2.604 288 A HA 0.481 4.808 4.320 0.012 0.000 0.295 288 A C -0.409 177.183 177.584 0.014 0.000 1.067 288 A CA -0.733 51.310 52.037 0.011 0.000 0.683 288 A CB 0.690 19.695 19.000 0.009 0.000 1.281 288 A HN 0.034 nan 8.150 nan 0.000 0.407 289 L N 1.104 122.334 121.223 0.012 0.000 2.456 289 L HA -0.036 4.311 4.340 0.012 0.000 0.224 289 L C 2.480 179.360 176.870 0.017 0.000 1.148 289 L CA 2.688 57.537 54.840 0.015 0.000 0.825 289 L CB -0.396 41.669 42.059 0.010 0.000 0.937 289 L HN 0.973 nan 8.230 nan 0.000 0.450 290 T N -4.933 109.629 114.554 0.014 0.000 3.040 290 T HA 0.050 4.407 4.350 0.012 0.000 0.250 290 T C 0.818 175.528 174.700 0.018 0.000 1.058 290 T CA -0.412 61.695 62.100 0.012 0.000 0.988 290 T CB -0.184 68.687 68.868 0.005 0.000 0.993 290 T HN 0.280 nan 8.240 nan 0.000 0.519 291 E N 1.716 121.929 120.200 0.022 0.000 2.465 291 E HA 0.193 4.550 4.350 0.012 0.000 0.260 291 E C -0.719 175.904 176.600 0.039 0.000 0.980 291 E CA -0.282 56.134 56.400 0.025 0.000 0.927 291 E CB 0.607 30.321 29.700 0.023 0.000 0.934 291 E HN 0.172 nan 8.360 nan 0.000 0.459 292 V N 5.579 125.517 119.914 0.040 0.000 2.567 292 V HA 0.286 4.413 4.120 0.012 0.000 0.289 292 V C 0.032 176.164 176.094 0.064 0.000 1.049 292 V CA -0.403 61.933 62.300 0.061 0.000 0.969 292 V CB 1.178 33.031 31.823 0.050 0.000 0.995 292 V HN 0.542 nan 8.190 nan 0.000 0.471 293 I N 5.968 126.592 120.570 0.090 0.000 2.533 293 I HA 0.489 4.666 4.170 0.012 0.000 0.290 293 I C -2.362 173.800 176.117 0.074 0.000 1.056 293 I CA -1.887 59.452 61.300 0.065 0.000 1.057 293 I CB 2.450 40.478 38.000 0.046 0.000 1.240 293 I HN 0.487 nan 8.210 nan 0.000 0.423 294 P HA 0.331 nan 4.420 nan 0.000 0.290 294 P C -0.756 176.544 177.300 0.000 0.000 1.276 294 P CA -0.487 62.639 63.100 0.043 0.000 0.808 294 P CB 1.032 32.752 31.700 0.032 0.000 0.966 295 L N 2.829 124.038 121.223 -0.022 0.000 2.453 295 L HA 0.136 4.482 4.340 0.012 0.000 0.272 295 L C 1.559 178.393 176.870 -0.059 0.000 1.182 295 L CA -0.021 54.765 54.840 -0.090 0.000 0.858 295 L CB 0.144 42.107 42.059 -0.161 0.000 1.120 295 L HN 0.495 nan 8.230 nan 0.000 0.474 296 T N -1.586 112.927 114.554 -0.069 0.000 2.828 296 T HA 0.045 4.402 4.350 0.012 0.000 0.290 296 T C 0.933 175.602 174.700 -0.052 0.000 1.019 296 T CA -0.654 61.416 62.100 -0.050 0.000 1.031 296 T CB 1.314 70.152 68.868 -0.050 0.000 1.001 296 T HN 0.723 nan 8.240 nan 0.000 0.531 297 E N 0.346 120.523 120.200 -0.038 0.000 2.085 297 E HA -0.216 4.141 4.350 0.012 0.000 0.194 297 E C 1.724 178.297 176.600 -0.044 0.000 0.994 297 E CA 1.452 57.831 56.400 -0.034 0.000 0.801 297 E CB -0.065 29.621 29.700 -0.024 0.000 0.743 297 E HN 0.770 nan 8.360 nan 0.000 0.453 298 E N -0.046 120.126 120.200 -0.046 0.000 2.274 298 E HA -0.075 4.282 4.350 0.012 0.000 0.194 298 E C 1.589 178.147 176.600 -0.069 0.000 0.996 298 E CA 0.939 57.309 56.400 -0.051 0.000 0.840 298 E CB -0.078 29.595 29.700 -0.045 0.000 0.772 298 E HN 0.383 nan 8.360 nan 0.000 0.491 299 A N 0.996 123.763 122.820 -0.089 0.000 1.898 299 A HA -0.126 4.201 4.320 0.012 0.000 0.214 299 A C 1.923 179.421 177.584 -0.144 0.000 1.183 299 A CA 0.929 52.888 52.037 -0.129 0.000 0.622 299 A CB -0.199 18.704 19.000 -0.161 0.000 0.824 299 A HN 0.030 nan 8.150 nan 0.000 0.444 300 E N -0.346 119.781 120.200 -0.121 0.000 2.160 300 E HA -0.185 4.172 4.350 0.012 0.000 0.195 300 E C 1.871 178.426 176.600 -0.074 0.000 0.991 300 E CA 0.952 57.292 56.400 -0.100 0.000 0.810 300 E CB -0.315 29.349 29.700 -0.060 0.000 0.742 300 E HN 0.489 nan 8.360 nan 0.000 0.466 301 L N 0.985 122.169 121.223 -0.065 0.000 2.072 301 L HA -0.116 4.231 4.340 0.012 0.000 0.205 301 L C 2.335 179.172 176.870 -0.056 0.000 1.079 301 L CA 1.525 56.335 54.840 -0.050 0.000 0.752 301 L CB -0.222 41.812 42.059 -0.042 0.000 0.906 301 L HN 0.061 nan 8.230 nan 0.000 0.436 302 E N -0.661 119.496 120.200 -0.071 0.000 2.072 302 E HA -0.221 4.136 4.350 0.012 0.000 0.191 302 E C 2.334 178.886 176.600 -0.080 0.000 0.985 302 E CA 0.883 57.240 56.400 -0.072 0.000 0.801 302 E CB -0.105 29.546 29.700 -0.082 0.000 0.750 302 E HN 0.441 nan 8.360 nan 0.000 0.452 303 L N 0.273 121.431 121.223 -0.108 0.000 2.012 303 L HA -0.214 4.133 4.340 0.012 0.000 0.210 303 L C 2.427 179.261 176.870 -0.060 0.000 1.073 303 L CA 1.522 56.295 54.840 -0.111 0.000 0.748 303 L CB -0.331 41.628 42.059 -0.166 0.000 0.891 303 L HN 0.220 nan 8.230 nan 0.000 0.431 304 A N -0.849 121.943 122.820 -0.048 0.000 1.930 304 A HA -0.265 4.062 4.320 0.012 0.000 0.217 304 A C 2.147 179.713 177.584 -0.030 0.000 1.175 304 A CA 1.739 53.760 52.037 -0.028 0.000 0.627 304 A CB -0.519 18.468 19.000 -0.022 0.000 0.815 304 A HN 0.559 nan 8.150 nan 0.000 0.443 305 E N 0.025 120.203 120.200 -0.037 0.000 2.017 305 E HA -0.218 4.139 4.350 0.012 0.000 0.193 305 E C 1.796 178.373 176.600 -0.039 0.000 0.997 305 E CA 1.362 57.742 56.400 -0.033 0.000 0.804 305 E CB -0.138 29.541 29.700 -0.034 0.000 0.757 305 E HN 0.582 nan 8.360 nan 0.000 0.448 306 N N 0.681 119.352 118.700 -0.049 0.000 2.069 306 N HA -0.203 4.544 4.740 0.012 0.000 0.191 306 N C 1.864 177.327 175.510 -0.078 0.000 1.031 306 N CA 0.944 53.956 53.050 -0.064 0.000 0.852 306 N CB -0.499 37.949 38.487 -0.065 0.000 1.018 306 N HN 0.160 nan 8.380 nan 0.000 0.423 307 R N 1.055 121.522 120.500 -0.055 0.000 2.119 307 R HA -0.159 4.188 4.340 0.012 0.000 0.246 307 R C 1.667 177.936 176.300 -0.052 0.000 1.146 307 R CA 1.359 57.432 56.100 -0.045 0.000 0.962 307 R CB 0.113 30.404 30.300 -0.015 0.000 0.863 307 R HN 0.195 nan 8.270 nan 0.000 0.442 308 E N 0.565 120.741 120.200 -0.041 0.000 2.007 308 E HA -0.187 4.170 4.350 0.012 0.000 0.194 308 E C 2.072 178.650 176.600 -0.038 0.000 0.999 308 E CA 1.396 57.778 56.400 -0.031 0.000 0.811 308 E CB -0.414 29.274 29.700 -0.021 0.000 0.762 308 E HN 0.418 nan 8.360 nan 0.000 0.450 309 I N 1.103 121.648 120.570 -0.042 0.000 2.290 309 I HA -0.312 3.865 4.170 0.012 0.000 0.253 309 I C 2.389 178.448 176.117 -0.097 0.000 1.112 309 I CA 1.038 62.325 61.300 -0.023 0.000 1.377 309 I CB -0.346 37.644 38.000 -0.016 0.000 1.060 309 I HN 0.066 nan 8.210 nan 0.000 0.428 310 L N -0.057 121.027 121.223 -0.232 0.000 2.240 310 L HA -0.088 4.259 4.340 0.012 0.000 0.211 310 L C 2.400 179.178 176.870 -0.154 0.000 1.106 310 L CA 0.620 55.216 54.840 -0.407 0.000 0.793 310 L CB -0.474 41.370 42.059 -0.359 0.000 0.927 310 L HN 0.106 nan 8.230 nan 0.000 0.446 311 K N 0.584 120.946 120.400 -0.064 0.000 2.442 311 K HA -0.051 4.276 4.320 0.012 0.000 0.198 311 K C 0.194 176.813 176.600 0.031 0.000 1.044 311 K CA 0.706 56.987 56.287 -0.010 0.000 0.948 311 K CB -0.068 32.428 32.500 -0.007 0.000 0.762 311 K HN 0.277 nan 8.250 nan 0.000 0.472 312 E N 1.284 121.523 120.200 0.064 0.000 2.130 312 E HA 0.200 4.556 4.350 0.012 0.000 0.284 312 E C -2.466 174.245 176.600 0.185 0.000 1.018 312 E CA -2.589 53.872 56.400 0.101 0.000 0.817 312 E CB 1.027 30.784 29.700 0.095 0.000 1.078 312 E HN -0.062 nan 8.360 nan 0.000 0.396 313 P HA 0.045 nan 4.420 nan 0.000 0.284 313 P C -0.433 176.845 177.300 -0.036 0.000 1.343 313 P CA -0.325 62.842 63.100 0.110 0.000 0.826 313 P CB 0.682 32.434 31.700 0.087 0.000 0.956 314 V N 2.251 122.044 119.914 -0.202 0.000 2.547 314 V HA 0.719 4.846 4.120 0.012 0.000 0.299 314 V C -0.358 175.435 176.094 -0.502 0.000 1.040 314 V CA -0.682 61.345 62.300 -0.455 0.000 0.913 314 V CB 1.148 32.623 31.823 -0.581 0.000 0.992 314 V HN 0.599 nan 8.190 nan 0.000 0.449 315 H N 2.731 121.575 119.070 -0.376 0.000 2.676 315 H HA 0.953 5.516 4.556 0.013 0.000 0.352 315 H C 0.143 175.102 175.328 -0.615 0.000 1.193 315 H CA -0.443 55.319 56.048 -0.476 0.000 1.243 315 H CB 1.520 31.104 29.762 -0.298 0.000 1.751 315 H HN 0.989 nan 8.280 nan 0.000 0.567 316 G N -0.241 108.077 108.800 -0.804 0.000 2.454 316 G HA2 0.507 4.474 3.960 0.012 0.000 0.329 316 G HA3 0.507 4.474 3.960 0.012 0.000 0.329 316 G C -1.134 173.708 174.900 -0.098 0.000 1.177 316 G CA -0.742 43.941 45.100 -0.695 0.000 0.951 316 G HN 0.561 nan 8.290 nan 0.000 0.485 317 V N -0.000 120.040 119.914 0.210 0.000 3.096 317 V HA 0.584 4.711 4.120 0.012 0.000 0.319 317 V C -0.671 175.502 176.094 0.130 0.000 1.082 317 V CA -0.664 61.694 62.300 0.097 0.000 1.022 317 V CB 1.614 33.502 31.823 0.109 0.000 1.103 317 V HN 0.595 nan 8.190 nan 0.000 0.455 318 Y N 0.534 121.000 120.300 0.276 0.000 2.480 318 Y HA 0.358 4.915 4.550 0.012 0.000 0.323 318 Y C -0.102 175.926 175.900 0.214 0.000 1.267 318 Y CA -0.840 57.392 58.100 0.220 0.000 1.336 318 Y CB 0.478 39.030 38.460 0.153 0.000 1.361 318 Y HN 0.576 nan 8.280 nan 0.000 0.518 319 Y N 1.414 121.887 120.300 0.288 0.000 2.402 319 Y HA 0.158 4.715 4.550 0.011 0.000 0.333 319 Y C -0.301 175.647 175.900 0.079 0.000 1.076 319 Y CA -0.382 57.797 58.100 0.131 0.000 1.299 319 Y CB 0.502 39.099 38.460 0.228 0.000 1.197 319 Y HN 0.514 nan 8.280 nan 0.000 0.517 320 D N 8.959 129.142 120.400 -0.363 0.000 2.479 320 D HA 0.281 4.928 4.640 0.012 0.000 0.247 320 D C -1.978 173.881 176.300 -0.734 0.000 1.119 320 D CA -2.629 51.133 54.000 -0.398 0.000 0.922 320 D CB 1.423 42.116 40.800 -0.177 0.000 1.014 320 D HN 0.357 nan 8.370 nan 0.000 0.510 321 P HA -0.238 nan 4.420 nan 0.000 0.218 321 P C 1.309 178.400 177.300 -0.348 0.000 1.150 321 P CA 1.339 63.975 63.100 -0.774 0.000 0.841 321 P CB 0.219 31.702 31.700 -0.361 0.000 0.784 322 S N -1.566 113.975 115.700 -0.266 0.000 2.356 322 S HA -0.099 4.378 4.470 0.012 0.000 0.223 322 S C 1.000 175.519 174.600 -0.135 0.000 1.032 322 S CA 0.957 59.066 58.200 -0.151 0.000 1.005 322 S CB -0.735 62.395 63.200 -0.116 0.000 0.867 322 S HN 0.143 nan 8.310 nan 0.000 0.449 323 K N 1.809 122.110 120.400 -0.165 0.000 2.098 323 K HA 0.332 4.659 4.320 0.012 0.000 0.257 323 K C -0.640 175.888 176.600 -0.120 0.000 0.999 323 K CA -0.628 55.586 56.287 -0.123 0.000 0.924 323 K CB 0.335 32.772 32.500 -0.106 0.000 1.028 323 K HN 0.220 nan 8.250 nan 0.000 0.466 324 D N 1.139 121.477 120.400 -0.104 0.000 2.358 324 D HA 0.184 4.831 4.640 0.012 0.000 0.244 324 D C -0.028 176.162 176.300 -0.184 0.000 1.163 324 D CA -0.024 53.904 54.000 -0.120 0.000 0.945 324 D CB 0.781 41.511 40.800 -0.116 0.000 1.152 324 D HN 0.173 nan 8.370 nan 0.000 0.451 325 L N 1.611 122.687 121.223 -0.246 0.000 2.296 325 L HA 0.377 4.723 4.340 0.012 0.000 0.286 325 L C -0.382 176.204 176.870 -0.474 0.000 1.023 325 L CA -0.706 53.893 54.840 -0.402 0.000 0.812 325 L CB 1.283 43.063 42.059 -0.465 0.000 1.223 325 L HN 0.093 nan 8.230 nan 0.000 0.421 326 I N 2.873 123.049 120.570 -0.656 0.000 2.465 326 I HA 0.551 4.728 4.170 0.012 0.000 0.291 326 I C 0.062 175.625 176.117 -0.924 0.000 1.014 326 I CA -0.530 60.284 61.300 -0.810 0.000 1.093 326 I CB 1.760 39.155 38.000 -1.008 0.000 1.267 326 I HN 0.553 nan 8.210 nan 0.000 0.431 327 A N 5.233 127.603 122.820 -0.748 0.000 2.331 327 A HA 0.685 5.012 4.320 0.012 0.000 0.320 327 A C -0.461 176.952 177.584 -0.285 0.000 1.138 327 A CA -0.528 51.169 52.037 -0.567 0.000 0.790 327 A CB 1.275 19.750 19.000 -0.875 0.000 1.206 327 A HN 0.764 nan 8.150 nan 0.000 0.470 328 E N 2.310 122.474 120.200 -0.060 0.000 2.199 328 E HA 0.629 4.986 4.350 0.012 0.000 0.265 328 E C -1.335 175.386 176.600 0.202 0.000 0.882 328 E CA -0.344 56.111 56.400 0.092 0.000 0.759 328 E CB 1.139 30.930 29.700 0.151 0.000 1.148 328 E HN 0.645 nan 8.360 nan 0.000 0.412 329 I N 4.111 124.805 120.570 0.206 0.000 2.530 329 I HA 0.358 4.535 4.170 0.012 0.000 0.297 329 I C -0.457 175.823 176.117 0.271 0.000 1.011 329 I CA -0.868 60.586 61.300 0.256 0.000 1.107 329 I CB 1.635 39.735 38.000 0.166 0.000 1.285 329 I HN 0.479 nan 8.210 nan 0.000 0.436 330 Q N 4.668 124.669 119.800 0.335 0.000 2.418 330 Q HA 0.390 4.737 4.340 0.012 0.000 0.282 330 Q C -1.443 174.718 176.000 0.269 0.000 1.044 330 Q CA -1.123 54.852 55.803 0.287 0.000 0.813 330 Q CB 2.428 31.270 28.738 0.173 0.000 1.428 330 Q HN 0.518 nan 8.270 nan 0.000 0.402 331 K N 1.411 121.839 120.400 0.047 0.000 2.310 331 K HA 0.053 4.380 4.320 0.012 0.000 0.290 331 K C 0.594 177.051 176.600 -0.239 0.000 1.077 331 K CA 0.176 56.213 56.287 -0.417 0.000 0.922 331 K CB 0.695 32.845 32.500 -0.583 0.000 1.057 331 K HN 0.734 nan 8.250 nan 0.000 0.479 332 Q N 2.728 122.389 119.800 -0.231 0.000 2.408 332 Q HA 0.108 4.455 4.340 0.012 0.000 0.205 332 Q C 0.049 175.962 176.000 -0.145 0.000 0.919 332 Q CA 0.352 56.083 55.803 -0.120 0.000 0.932 332 Q CB 0.542 29.250 28.738 -0.050 0.000 1.058 332 Q HN 0.877 nan 8.270 nan 0.000 0.517 333 G N 0.102 108.758 108.800 -0.240 0.000 2.320 333 G HA2 0.006 3.973 3.960 0.012 0.000 0.296 333 G HA3 0.006 3.973 3.960 0.012 0.000 0.296 333 G C -1.950 172.798 174.900 -0.253 0.000 1.306 333 G CA -0.920 44.068 45.100 -0.187 0.000 0.836 333 G HN 0.145 nan 8.290 nan 0.000 0.517 334 Q N -0.110 119.591 119.800 -0.164 0.000 2.289 334 Q HA 0.406 4.753 4.340 0.012 0.000 0.273 334 Q C 1.484 177.405 176.000 -0.132 0.000 1.029 334 Q CA 1.628 57.343 55.803 -0.146 0.000 0.896 334 Q CB 0.311 28.993 28.738 -0.092 0.000 1.182 334 Q HN 2.186 nan 8.270 nan 0.000 0.385 335 G N 3.097 111.828 108.800 -0.116 0.000 2.284 335 G HA2 -0.315 3.652 3.960 0.012 0.000 0.261 335 G HA3 -0.315 3.652 3.960 0.012 0.000 0.261 335 G C 0.018 174.905 174.900 -0.021 0.000 0.997 335 G CA 0.526 45.638 45.100 0.020 0.000 0.621 335 G HN 0.568 nan 8.290 nan 0.000 0.534 336 Q N -0.286 119.374 119.800 -0.232 0.000 2.274 336 Q HA 0.613 4.960 4.340 0.012 0.000 0.256 336 Q C -0.833 174.953 176.000 -0.358 0.000 0.927 336 Q CA -0.181 55.530 55.803 -0.154 0.000 0.939 336 Q CB 0.610 29.287 28.738 -0.103 0.000 1.201 336 Q HN 0.452 nan 8.270 nan 0.000 0.426 337 W N 1.260 122.663 121.300 0.172 0.000 2.883 337 W HA 0.552 5.221 4.660 0.015 0.000 0.335 337 W C -0.466 176.180 176.519 0.213 0.000 1.083 337 W CA -0.770 56.688 57.345 0.187 0.000 1.233 337 W CB 1.608 31.199 29.460 0.218 0.000 1.412 337 W HN 0.497 nan 8.180 nan 0.000 0.490 338 T N -0.004 114.787 114.554 0.395 0.000 2.885 338 T HA 0.822 5.179 4.350 0.012 0.000 0.285 338 T C -1.152 173.758 174.700 0.349 0.000 1.019 338 T CA -0.720 61.542 62.100 0.270 0.000 1.010 338 T CB 1.753 70.705 68.868 0.140 0.000 1.022 338 T HN 0.479 nan 8.240 nan 0.000 0.466 339 Y N -0.572 119.832 120.300 0.173 0.000 2.609 339 Y HA 0.728 5.284 4.550 0.009 0.000 0.336 339 Y C -1.557 174.416 175.900 0.121 0.000 1.129 339 Y CA -1.323 56.863 58.100 0.143 0.000 1.040 339 Y CB 1.654 40.194 38.460 0.134 0.000 1.310 339 Y HN 0.806 nan 8.280 nan 0.000 0.460 340 Q N 2.683 122.656 119.800 0.289 0.000 2.295 340 Q HA 0.518 4.865 4.340 0.012 0.000 0.268 340 Q C -1.964 174.155 176.000 0.199 0.000 1.010 340 Q CA -0.686 55.228 55.803 0.185 0.000 0.856 340 Q CB 2.841 31.670 28.738 0.152 0.000 1.349 340 Q HN 0.884 nan 8.270 nan 0.000 0.412 341 I N 3.664 124.328 120.570 0.157 0.000 2.336 341 I HA 0.490 4.667 4.170 0.012 0.000 0.292 341 I C -0.733 175.347 176.117 -0.062 0.000 0.991 341 I CA -0.690 60.563 61.300 -0.078 0.000 1.227 341 I CB 0.729 38.699 38.000 -0.051 0.000 1.366 341 I HN 0.620 nan 8.210 nan 0.000 0.466 342 Y N 2.986 123.169 120.300 -0.195 0.000 2.644 342 Y HA 0.594 5.149 4.550 0.009 0.000 0.338 342 Y C 0.050 175.814 175.900 -0.227 0.000 1.119 342 Y CA -0.940 57.051 58.100 -0.182 0.000 1.060 342 Y CB 1.028 39.387 38.460 -0.168 0.000 1.294 342 Y HN 0.465 nan 8.280 nan 0.000 0.472 343 Q N -0.052 119.782 119.800 0.057 0.000 2.581 343 Q HA 0.223 4.570 4.340 0.012 0.000 0.222 343 Q C -0.470 175.587 176.000 0.095 0.000 0.904 343 Q CA 0.064 55.848 55.803 -0.032 0.000 0.923 343 Q CB 0.930 29.627 28.738 -0.069 0.000 1.117 343 Q HN 0.733 nan 8.270 nan 0.000 0.618 344 E N 1.860 122.126 120.200 0.110 0.000 2.231 344 E HA 0.222 4.579 4.350 0.012 0.000 0.277 344 E C -2.537 174.069 176.600 0.011 0.000 0.999 344 E CA -2.421 54.017 56.400 0.063 0.000 0.827 344 E CB 1.259 30.974 29.700 0.025 0.000 1.101 344 E HN -0.140 nan 8.360 nan 0.000 0.393 345 P HA -0.175 nan 4.420 nan 0.000 0.241 345 P C -0.961 176.215 177.300 -0.207 0.000 1.093 345 P CA 0.892 63.901 63.100 -0.151 0.000 0.843 345 P CB -0.453 31.307 31.700 0.100 0.000 0.760 346 F N 0.887 120.221 119.950 -1.027 0.000 3.048 346 F HA -0.253 4.279 4.527 0.008 0.000 0.269 346 F C 0.910 176.478 175.800 -0.385 0.000 0.960 346 F CA 0.965 58.500 58.000 -0.775 0.000 0.909 346 F CB -1.757 36.979 39.000 -0.439 0.000 0.837 346 F HN 0.312 nan 8.300 nan 0.000 0.768 347 K N 1.305 121.576 120.400 -0.214 0.000 2.679 347 K HA 0.268 4.595 4.320 0.012 0.000 0.188 347 K C 0.005 176.632 176.600 0.045 0.000 1.055 347 K CA -0.604 55.657 56.287 -0.043 0.000 1.006 347 K CB 0.314 32.806 32.500 -0.013 0.000 1.317 347 K HN 0.067 nan 8.250 nan 0.000 0.584 348 N N 2.796 121.528 118.700 0.053 0.000 2.345 348 N HA -0.053 4.694 4.740 0.012 0.000 0.243 348 N C 0.697 176.308 175.510 0.168 0.000 1.246 348 N CA 0.182 53.307 53.050 0.125 0.000 0.863 348 N CB 0.663 39.199 38.487 0.080 0.000 1.096 348 N HN 0.402 nan 8.380 nan 0.000 0.446 349 L N 0.303 121.660 121.223 0.223 0.000 2.388 349 L HA 0.267 4.614 4.340 0.012 0.000 0.209 349 L C 0.895 178.090 176.870 0.541 0.000 1.061 349 L CA 0.915 55.967 54.840 0.352 0.000 0.834 349 L CB -0.034 42.155 42.059 0.218 0.000 1.029 349 L HN 0.602 nan 8.230 nan 0.000 0.473 350 K N -1.088 119.542 120.400 0.384 0.000 2.607 350 K HA 0.481 4.807 4.320 0.012 0.000 0.287 350 K C -1.294 175.428 176.600 0.204 0.000 0.996 350 K CA -0.177 56.348 56.287 0.397 0.000 0.876 350 K CB 1.830 34.527 32.500 0.329 0.000 1.496 350 K HN -0.030 nan 8.250 nan 0.000 0.415 351 T N -1.524 113.079 114.554 0.080 0.000 2.716 351 T HA 0.926 5.283 4.350 0.012 0.000 0.286 351 T C -0.090 174.337 174.700 -0.455 0.000 1.052 351 T CA -0.339 61.658 62.100 -0.173 0.000 1.024 351 T CB 1.847 70.640 68.868 -0.125 0.000 1.349 351 T HN 0.908 nan 8.240 nan 0.000 0.525 352 G N -0.136 108.148 108.800 -0.860 0.000 2.325 352 G HA2 0.498 4.465 3.960 0.012 0.000 0.297 352 G HA3 0.498 4.465 3.960 0.012 0.000 0.297 352 G C -2.021 172.573 174.900 -0.509 0.000 1.448 352 G CA -1.000 43.669 45.100 -0.718 0.000 0.838 352 G HN 0.779 nan 8.290 nan 0.000 0.579 353 K N -1.047 119.354 120.400 0.002 0.000 2.258 353 K HA 0.704 5.031 4.320 0.012 0.000 0.236 353 K C -1.741 175.125 176.600 0.444 0.000 1.008 353 K CA -0.992 55.428 56.287 0.221 0.000 0.869 353 K CB 2.490 35.075 32.500 0.141 0.000 1.171 353 K HN 0.559 nan 8.250 nan 0.000 0.447 354 Y N -0.481 120.004 120.300 0.308 0.000 2.298 354 Y HA 0.378 4.934 4.550 0.010 0.000 0.322 354 Y C -0.829 175.256 175.900 0.309 0.000 1.138 354 Y CA -0.372 57.900 58.100 0.287 0.000 1.127 354 Y CB 1.310 39.928 38.460 0.264 0.000 1.178 354 Y HN 0.647 nan 8.280 nan 0.000 0.428 355 A N 4.712 127.435 122.820 -0.163 0.000 2.259 355 A HA 0.242 4.569 4.320 0.012 0.000 0.213 355 A C 0.824 178.267 177.584 -0.235 0.000 1.209 355 A CA -0.245 51.746 52.037 -0.077 0.000 0.910 355 A CB 0.165 19.142 19.000 -0.039 0.000 0.946 355 A HN 0.496 nan 8.150 nan 0.000 0.497 356 R N 1.258 121.379 120.500 -0.631 0.000 3.252 356 R HA -0.089 4.258 4.340 0.012 0.000 0.333 356 R C -0.379 175.821 176.300 -0.167 0.000 0.722 356 R CA 0.491 56.301 56.100 -0.483 0.000 1.078 356 R CB -0.789 29.072 30.300 -0.733 0.000 0.898 356 R HN 0.590 nan 8.270 nan 0.000 0.379 357 M N 6.016 125.586 119.600 -0.050 0.000 2.080 357 M HA 0.196 4.683 4.480 0.012 0.000 0.350 357 M C -0.276 176.038 176.300 0.024 0.000 1.173 357 M CA -0.230 55.087 55.300 0.028 0.000 1.052 357 M CB 0.519 33.130 32.600 0.018 0.000 1.577 357 M HN 0.261 nan 8.290 nan 0.000 0.455 358 R N 4.149 124.684 120.500 0.058 0.000 2.287 358 R HA 0.581 4.928 4.340 0.012 0.000 0.327 358 R C -0.117 176.216 176.300 0.054 0.000 1.109 358 R CA -0.213 55.922 56.100 0.059 0.000 1.013 358 R CB 0.684 31.036 30.300 0.087 0.000 1.126 358 R HN 0.996 nan 8.270 nan 0.000 0.503 359 G N 1.095 109.908 108.800 0.022 0.000 2.784 359 G HA2 -0.100 3.867 3.960 0.012 0.000 0.686 359 G HA3 -0.100 3.867 3.960 0.012 0.000 0.686 359 G C 0.557 175.396 174.900 -0.101 0.000 1.156 359 G CA -0.508 44.586 45.100 -0.010 0.000 0.757 359 G HN 0.534 nan 8.290 nan 0.000 0.642 360 A N 1.690 124.356 122.820 -0.257 0.000 1.958 360 A HA 0.071 4.398 4.320 0.012 0.000 0.221 360 A C 1.134 178.453 177.584 -0.441 0.000 1.178 360 A CA 2.392 54.161 52.037 -0.447 0.000 0.642 360 A CB -0.539 18.022 19.000 -0.732 0.000 0.816 360 A HN 1.356 nan 8.150 nan 0.000 0.453 361 H N -1.808 117.298 119.070 0.059 0.000 2.690 361 H HA 0.640 5.202 4.556 0.011 0.000 0.368 361 H C -0.415 174.946 175.328 0.055 0.000 1.150 361 H CA 0.098 56.172 56.048 0.044 0.000 1.174 361 H CB 1.415 31.202 29.762 0.041 0.000 1.684 361 H HN 0.323 nan 8.280 nan 0.000 0.538 362 T N -0.395 114.241 114.554 0.138 0.000 2.677 362 T HA 0.323 4.680 4.350 0.012 0.000 0.305 362 T C -0.914 173.767 174.700 -0.031 0.000 1.569 362 T CA -1.235 60.894 62.100 0.048 0.000 0.984 362 T CB 1.611 70.499 68.868 0.034 0.000 1.629 362 T HN 0.744 nan 8.240 nan 0.000 0.494 363 N N -1.213 117.392 118.700 -0.158 0.000 2.321 363 N HA 0.453 5.200 4.740 0.012 0.000 0.290 363 N C -0.105 175.305 175.510 -0.167 0.000 1.212 363 N CA -0.856 52.072 53.050 -0.204 0.000 0.767 363 N CB 0.913 39.166 38.487 -0.390 0.000 1.494 363 N HN 0.466 nan 8.380 nan 0.000 0.479 364 D N 0.193 120.585 120.400 -0.014 0.000 2.149 364 D HA -0.148 4.499 4.640 0.012 0.000 0.194 364 D C 1.629 177.896 176.300 -0.055 0.000 1.001 364 D CA 1.271 55.379 54.000 0.180 0.000 0.849 364 D CB -0.176 40.797 40.800 0.288 0.000 0.939 364 D HN 0.388 nan 8.370 nan 0.000 0.449 365 V N 0.772 120.500 119.914 -0.310 0.000 2.287 365 V HA -0.267 3.860 4.120 0.012 0.000 0.248 365 V C 2.468 178.235 176.094 -0.546 0.000 1.053 365 V CA 1.895 63.906 62.300 -0.482 0.000 1.027 365 V CB -0.463 30.851 31.823 -0.848 0.000 0.646 365 V HN 0.184 nan 8.190 nan 0.000 0.447 366 K N -0.314 119.669 120.400 -0.695 0.000 2.057 366 K HA -0.249 4.078 4.320 0.012 0.000 0.206 366 K C 2.340 178.772 176.600 -0.280 0.000 1.050 366 K CA 1.862 57.873 56.287 -0.460 0.000 0.935 366 K CB -0.152 32.086 32.500 -0.437 0.000 0.715 366 K HN 0.505 nan 8.250 nan 0.000 0.439 367 Q N 0.348 120.015 119.800 -0.221 0.000 2.119 367 Q HA -0.153 4.194 4.340 0.012 0.000 0.201 367 Q C 2.122 177.791 176.000 -0.552 0.000 0.972 367 Q CA 1.246 56.961 55.803 -0.147 0.000 0.847 367 Q CB -0.037 28.801 28.738 0.167 0.000 0.903 367 Q HN 0.339 nan 8.270 nan 0.000 0.433 368 L N 0.053 120.825 121.223 -0.750 0.000 2.093 368 L HA -0.094 4.253 4.340 0.012 0.000 0.208 368 L C 2.000 178.392 176.870 -0.797 0.000 1.085 368 L CA 1.981 56.122 54.840 -1.165 0.000 0.755 368 L CB -0.685 40.834 42.059 -0.899 0.000 0.904 368 L HN 0.092 nan 8.230 nan 0.000 0.435 369 T N -0.375 113.872 114.554 -0.512 0.000 2.867 369 T HA -0.140 4.217 4.350 0.012 0.000 0.268 369 T C 1.630 176.075 174.700 -0.426 0.000 1.057 369 T CA 1.694 63.563 62.100 -0.385 0.000 1.136 369 T CB -0.200 68.598 68.868 -0.116 0.000 0.874 369 T HN 0.513 nan 8.240 nan 0.000 0.466 370 E N 1.125 121.074 120.200 -0.419 0.000 2.107 370 E HA 0.069 4.426 4.350 0.012 0.000 0.191 370 E C 2.549 178.745 176.600 -0.674 0.000 0.982 370 E CA 0.748 56.931 56.400 -0.363 0.000 0.809 370 E CB -0.181 29.435 29.700 -0.141 0.000 0.756 370 E HN 0.449 nan 8.360 nan 0.000 0.459 371 A N 1.053 123.210 122.820 -1.106 0.000 1.978 371 A HA -0.153 4.174 4.320 0.012 0.000 0.220 371 A C 2.462 179.554 177.584 -0.819 0.000 1.170 371 A CA 1.117 52.306 52.037 -1.413 0.000 0.636 371 A CB -0.589 17.611 19.000 -1.334 0.000 0.810 371 A HN 0.118 nan 8.150 nan 0.000 0.448 372 V N -0.421 119.034 119.914 -0.766 0.000 2.358 372 V HA -0.246 3.881 4.120 0.012 0.000 0.246 372 V C 2.707 178.491 176.094 -0.517 0.000 1.047 372 V CA 2.238 64.046 62.300 -0.820 0.000 1.035 372 V CB -0.682 30.504 31.823 -1.062 0.000 0.658 372 V HN 0.646 nan 8.190 nan 0.000 0.452 373 Q N 0.697 120.256 119.800 -0.402 0.000 2.119 373 Q HA -0.186 4.161 4.340 0.012 0.000 0.201 373 Q C 2.227 178.137 176.000 -0.150 0.000 0.972 373 Q CA 1.857 57.527 55.803 -0.222 0.000 0.847 373 Q CB -0.425 28.222 28.738 -0.152 0.000 0.903 373 Q HN 0.645 nan 8.270 nan 0.000 0.433 374 K N -0.085 120.202 120.400 -0.188 0.000 2.002 374 K HA -0.138 4.189 4.320 0.012 0.000 0.209 374 K C 2.001 178.540 176.600 -0.100 0.000 1.048 374 K CA 1.546 57.784 56.287 -0.082 0.000 0.930 374 K CB -0.353 32.146 32.500 -0.001 0.000 0.714 374 K HN 0.313 nan 8.250 nan 0.000 0.438 375 I N 1.348 121.802 120.570 -0.193 0.000 2.163 375 I HA -0.278 3.899 4.170 0.012 0.000 0.243 375 I C 2.313 178.428 176.117 -0.004 0.000 1.085 375 I CA 1.647 62.846 61.300 -0.170 0.000 1.347 375 I CB -0.574 37.325 38.000 -0.167 0.000 1.044 375 I HN 0.299 nan 8.210 nan 0.000 0.408 376 T N 0.190 114.782 114.554 0.062 0.000 2.635 376 T HA -0.209 4.148 4.350 0.012 0.000 0.267 376 T C 1.880 176.591 174.700 0.019 0.000 1.040 376 T CA 2.277 64.426 62.100 0.082 0.000 1.156 376 T CB -0.498 68.395 68.868 0.040 0.000 0.863 376 T HN 0.393 nan 8.240 nan 0.000 0.430 377 T N 1.468 116.017 114.554 -0.009 0.000 2.759 377 T HA -0.117 4.240 4.350 0.012 0.000 0.269 377 T C 1.887 176.563 174.700 -0.039 0.000 1.042 377 T CA 1.347 63.438 62.100 -0.014 0.000 1.140 377 T CB -0.244 68.619 68.868 -0.009 0.000 0.864 377 T HN 0.517 nan 8.240 nan 0.000 0.455 378 E N 0.688 120.858 120.200 -0.050 0.000 2.051 378 E HA -0.121 4.236 4.350 0.012 0.000 0.192 378 E C 2.362 178.846 176.600 -0.193 0.000 0.991 378 E CA 1.221 57.561 56.400 -0.101 0.000 0.799 378 E CB 0.002 29.662 29.700 -0.065 0.000 0.748 378 E HN 0.403 nan 8.360 nan 0.000 0.449 379 S N 0.843 116.496 115.700 -0.079 0.000 2.368 379 S HA -0.118 4.359 4.470 0.012 0.000 0.225 379 S C 2.005 176.570 174.600 -0.058 0.000 1.030 379 S CA 0.899 59.105 58.200 0.010 0.000 0.999 379 S CB -0.213 63.140 63.200 0.256 0.000 0.844 379 S HN 0.308 nan 8.310 nan 0.000 0.459 380 I N 1.407 121.958 120.570 -0.031 0.000 2.335 380 I HA -0.137 4.040 4.170 0.012 0.000 0.251 380 I C 2.036 178.095 176.117 -0.096 0.000 1.129 380 I CA 1.073 62.355 61.300 -0.030 0.000 1.402 380 I CB -0.515 37.481 38.000 -0.006 0.000 1.069 380 I HN 0.183 nan 8.210 nan 0.000 0.424 381 V N 0.815 120.639 119.914 -0.150 0.000 2.667 381 V HA -0.174 3.953 4.120 0.012 0.000 0.252 381 V C 2.062 177.974 176.094 -0.304 0.000 1.065 381 V CA 1.478 63.672 62.300 -0.176 0.000 1.083 381 V CB -0.037 31.698 31.823 -0.146 0.000 0.692 381 V HN 0.337 nan 8.190 nan 0.000 0.468 382 I N -2.207 118.032 120.570 -0.551 0.000 3.172 382 I HA 0.009 4.186 4.170 0.012 0.000 0.278 382 I C 1.620 177.157 176.117 -0.967 0.000 1.174 382 I CA 0.725 61.476 61.300 -0.915 0.000 1.445 382 I CB 0.108 37.133 38.000 -1.625 0.000 1.175 382 I HN 0.353 nan 8.210 nan 0.000 0.447 383 W N 0.778 121.874 121.300 -0.340 0.000 2.862 383 W HA 0.409 5.076 4.660 0.011 0.000 0.376 383 W C 1.357 177.718 176.519 -0.262 0.000 1.028 383 W CA 0.308 57.341 57.345 -0.520 0.000 1.757 383 W CB -0.247 28.744 29.460 -0.783 0.000 1.128 383 W HN 0.288 nan 8.180 nan 0.000 0.566 384 G N 2.572 111.361 108.800 -0.018 0.000 2.180 384 G HA2 -0.335 3.632 3.960 0.012 0.000 0.263 384 G HA3 -0.335 3.632 3.960 0.012 0.000 0.263 384 G C 0.273 175.210 174.900 0.061 0.000 0.989 384 G CA 1.295 46.407 45.100 0.021 0.000 0.692 384 G HN 0.386 nan 8.290 nan 0.000 0.526 385 K N -1.229 119.225 120.400 0.091 0.000 2.536 385 K HA 0.695 5.022 4.320 0.012 0.000 0.269 385 K C -0.384 176.259 176.600 0.070 0.000 0.965 385 K CA -0.432 55.901 56.287 0.078 0.000 0.860 385 K CB 1.146 33.694 32.500 0.081 0.000 1.423 385 K HN 0.343 nan 8.250 nan 0.000 0.438 386 T N -0.100 114.476 114.554 0.037 0.000 2.845 386 T HA 0.426 4.783 4.350 0.012 0.000 0.288 386 T C -1.996 172.654 174.700 -0.083 0.000 0.980 386 T CA -1.473 60.634 62.100 0.012 0.000 1.071 386 T CB 0.870 69.772 68.868 0.057 0.000 0.941 386 T HN 0.499 nan 8.240 nan 0.000 0.487 387 P HA 0.356 nan 4.420 nan 0.000 0.281 387 P C -0.889 176.135 177.300 -0.460 0.000 1.249 387 P CA -0.832 62.013 63.100 -0.425 0.000 0.810 387 P CB 0.941 32.253 31.700 -0.646 0.000 1.008 388 K N 1.790 121.978 120.400 -0.354 0.000 2.339 388 K HA 0.315 4.642 4.320 0.012 0.000 0.286 388 K C -0.195 176.222 176.600 -0.305 0.000 1.050 388 K CA 0.045 56.205 56.287 -0.211 0.000 0.956 388 K CB -0.067 32.338 32.500 -0.159 0.000 0.990 388 K HN 0.305 nan 8.250 nan 0.000 0.475 389 F N 1.994 121.875 119.950 -0.115 0.000 2.379 389 F HA 0.318 4.851 4.527 0.009 0.000 0.332 389 F C 0.649 176.438 175.800 -0.018 0.000 1.096 389 F CA -0.416 57.521 58.000 -0.105 0.000 1.105 389 F CB 1.184 40.101 39.000 -0.139 0.000 1.189 389 F HN 0.132 nan 8.300 nan 0.000 0.515 390 K N 4.714 125.215 120.400 0.168 0.000 2.559 390 K HA 0.515 4.842 4.320 0.012 0.000 0.249 390 K C -1.395 175.301 176.600 0.160 0.000 0.958 390 K CA -0.394 55.980 56.287 0.145 0.000 0.901 390 K CB 1.634 34.165 32.500 0.051 0.000 1.124 390 K HN 0.505 nan 8.250 nan 0.000 0.437 391 L N 3.538 124.887 121.223 0.209 0.000 2.342 391 L HA 0.511 4.858 4.340 0.012 0.000 0.271 391 L C -1.973 175.034 176.870 0.227 0.000 1.008 391 L CA -2.198 52.711 54.840 0.115 0.000 0.818 391 L CB 1.860 43.814 42.059 -0.175 0.000 1.296 391 L HN 0.355 nan 8.230 nan 0.000 0.427 392 P HA 0.233 nan 4.420 nan 0.000 0.214 392 P C -0.628 176.916 177.300 0.406 0.000 1.807 392 P CA 0.328 63.623 63.100 0.325 0.000 0.921 392 P CB 0.390 32.229 31.700 0.232 0.000 1.835 393 I N -0.687 120.152 120.570 0.449 0.000 2.894 393 I HA 0.320 4.497 4.170 0.012 0.000 0.302 393 I C -1.130 175.101 176.117 0.189 0.000 1.188 393 I CA -1.148 60.271 61.300 0.198 0.000 1.014 393 I CB 3.057 41.047 38.000 -0.016 0.000 1.242 393 I HN -0.149 nan 8.210 nan 0.000 0.430 394 Q N 5.252 125.015 119.800 -0.062 0.000 2.230 394 Q HA 0.338 4.685 4.340 0.012 0.000 0.253 394 Q C 0.387 176.553 176.000 0.277 0.000 0.919 394 Q CA -0.928 54.785 55.803 -0.150 0.000 0.908 394 Q CB 2.061 30.541 28.738 -0.429 0.000 1.245 394 Q HN 0.507 nan 8.270 nan 0.000 0.437 395 K N 2.055 122.656 120.400 0.335 0.000 2.032 395 K HA -0.313 4.014 4.320 0.012 0.000 0.218 395 K C 1.729 178.561 176.600 0.387 0.000 1.054 395 K CA 2.517 59.050 56.287 0.409 0.000 0.941 395 K CB -0.253 32.289 32.500 0.071 0.000 0.720 395 K HN 0.807 nan 8.250 nan 0.000 0.449 396 E N 0.821 121.144 120.200 0.205 0.000 2.085 396 E HA -0.174 4.183 4.350 0.012 0.000 0.194 396 E C 1.869 178.587 176.600 0.197 0.000 0.994 396 E CA 1.982 58.488 56.400 0.177 0.000 0.801 396 E CB -0.576 29.173 29.700 0.082 0.000 0.743 396 E HN 0.161 nan 8.360 nan 0.000 0.453 397 T N 0.074 114.726 114.554 0.164 0.000 2.652 397 T HA -0.214 4.143 4.350 0.012 0.000 0.267 397 T C 1.135 175.975 174.700 0.234 0.000 1.039 397 T CA 1.548 63.733 62.100 0.142 0.000 1.153 397 T CB -0.626 68.291 68.868 0.081 0.000 0.863 397 T HN 0.429 nan 8.240 nan 0.000 0.428 398 W N 1.730 123.119 121.300 0.150 0.000 2.322 398 W HA -0.140 4.524 4.660 0.007 0.000 0.326 398 W C 2.521 179.261 176.519 0.368 0.000 1.224 398 W CA 1.655 59.112 57.345 0.186 0.000 1.257 398 W CB -0.561 28.984 29.460 0.142 0.000 1.174 398 W HN 0.319 nan 8.180 nan 0.000 0.460 399 E N -0.950 119.694 120.200 0.739 0.000 2.169 399 E HA -0.304 4.053 4.350 0.012 0.000 0.202 399 E C 1.991 178.769 176.600 0.297 0.000 1.016 399 E CA 2.488 59.353 56.400 0.774 0.000 0.817 399 E CB -0.373 29.721 29.700 0.657 0.000 0.736 399 E HN 0.218 nan 8.360 nan 0.000 0.462 400 T N 0.367 115.038 114.554 0.194 0.000 2.643 400 T HA -0.192 4.165 4.350 0.012 0.000 0.264 400 T C 1.196 175.918 174.700 0.037 0.000 1.045 400 T CA 1.316 63.459 62.100 0.073 0.000 1.155 400 T CB -0.562 68.357 68.868 0.085 0.000 0.863 400 T HN 0.487 nan 8.240 nan 0.000 0.420 401 W N 0.809 122.037 121.300 -0.120 0.000 2.338 401 W HA -0.183 4.487 4.660 0.017 0.000 0.304 401 W C 1.985 178.390 176.519 -0.191 0.000 1.212 401 W CA 1.268 58.496 57.345 -0.195 0.000 1.264 401 W CB -0.741 28.544 29.460 -0.292 0.000 1.142 401 W HN 0.395 nan 8.180 nan 0.000 0.512 402 W N 2.611 123.650 121.300 -0.435 0.000 2.104 402 W HA -0.316 4.349 4.660 0.009 0.000 0.318 402 W C 2.469 178.749 176.519 -0.399 0.000 1.192 402 W CA 3.809 60.805 57.345 -0.582 0.000 1.077 402 W CB -1.183 27.861 29.460 -0.693 0.000 1.131 402 W HN -0.179 nan 8.180 nan 0.000 0.483 403 T N 1.606 115.815 114.554 -0.576 0.000 2.836 403 T HA -0.317 4.040 4.350 0.012 0.000 0.268 403 T C 1.273 175.766 174.700 -0.344 0.000 1.080 403 T CA 2.079 63.787 62.100 -0.652 0.000 1.128 403 T CB -0.609 67.827 68.868 -0.721 0.000 0.839 403 T HN 0.685 nan 8.240 nan 0.000 0.507 404 E N -0.574 119.434 120.200 -0.320 0.000 2.479 404 E HA 0.036 4.393 4.350 0.012 0.000 0.193 404 E C 0.047 176.466 176.600 -0.303 0.000 1.049 404 E CA -0.427 55.811 56.400 -0.269 0.000 0.870 404 E CB -0.010 29.550 29.700 -0.233 0.000 0.944 404 E HN 0.481 nan 8.360 nan 0.000 0.492 405 Y N 2.468 122.404 120.300 -0.606 0.000 2.320 405 Y HA 0.100 4.659 4.550 0.015 0.000 0.334 405 Y C 1.062 176.726 175.900 -0.394 0.000 1.055 405 Y CA -2.259 55.420 58.100 -0.702 0.000 1.143 405 Y CB 0.587 38.406 38.460 -1.068 0.000 1.193 405 Y HN 0.163 nan 8.280 nan 0.000 0.477 406 W N 3.244 124.229 121.300 -0.526 0.000 2.325 406 W HA -0.163 4.505 4.660 0.013 0.000 0.299 406 W C -0.122 176.151 176.519 -0.409 0.000 1.215 406 W CA 0.594 57.690 57.345 -0.416 0.000 1.244 406 W CB -0.597 28.642 29.460 -0.368 0.000 1.140 406 W HN 0.541 nan 8.180 nan 0.000 0.523 407 Q N 1.472 120.420 119.800 -1.420 0.000 2.327 407 Q HA 0.455 4.802 4.340 0.012 0.000 0.254 407 Q C -0.073 175.709 176.000 -0.363 0.000 0.952 407 Q CA -0.233 54.992 55.803 -0.964 0.000 0.884 407 Q CB 1.305 29.061 28.738 -1.636 0.000 1.224 407 Q HN 0.112 nan 8.270 nan 0.000 0.422 408 A N 2.586 125.342 122.820 -0.107 0.000 2.340 408 A HA 0.587 4.914 4.320 0.012 0.000 0.268 408 A C -0.294 177.326 177.584 0.061 0.000 1.100 408 A CA -0.034 52.023 52.037 0.033 0.000 0.803 408 A CB 1.424 20.465 19.000 0.068 0.000 1.043 408 A HN 0.663 nan 8.150 nan 0.000 0.488 409 T N 1.761 116.394 114.554 0.132 0.000 2.886 409 T HA 0.528 4.885 4.350 0.012 0.000 0.330 409 T C -2.106 172.744 174.700 0.250 0.000 1.488 409 T CA -0.369 61.821 62.100 0.150 0.000 1.054 409 T CB 0.944 69.882 68.868 0.118 0.000 1.348 409 T HN 1.053 nan 8.240 nan 0.000 0.489 410 W N 6.355 127.664 121.300 0.014 0.000 3.274 410 W HA 0.634 5.303 4.660 0.015 0.000 0.327 410 W C -2.453 174.001 176.519 -0.107 0.000 1.172 410 W CA -1.070 56.257 57.345 -0.030 0.000 1.217 410 W CB 1.164 30.596 29.460 -0.046 0.000 1.376 410 W HN 0.646 nan 8.180 nan 0.000 0.507 411 I N 7.337 127.340 120.570 -0.944 0.000 2.404 411 I HA 0.253 4.430 4.170 0.012 0.000 0.293 411 I C -1.526 173.696 176.117 -1.492 0.000 0.992 411 I CA -2.102 58.517 61.300 -1.136 0.000 1.149 411 I CB 2.076 39.318 38.000 -1.265 0.000 1.315 411 I HN 0.180 nan 8.210 nan 0.000 0.446 412 P HA -0.130 nan 4.420 nan 0.000 0.303 412 P C -0.425 176.643 177.300 -0.387 0.000 1.403 412 P CA -0.038 62.739 63.100 -0.539 0.000 0.887 412 P CB 0.278 31.909 31.700 -0.115 0.000 1.583 413 E N 0.500 120.638 120.200 -0.103 0.000 2.129 413 E HA 0.122 4.479 4.350 0.012 0.000 0.283 413 E C -0.919 175.713 176.600 0.054 0.000 1.080 413 E CA -0.449 55.910 56.400 -0.068 0.000 0.867 413 E CB 0.050 29.732 29.700 -0.030 0.000 1.056 413 E HN 0.300 nan 8.360 nan 0.000 0.404 414 W N 4.013 125.180 121.300 -0.222 0.000 2.950 414 W HA 0.538 5.201 4.660 0.006 0.000 0.340 414 W C -1.344 175.105 176.519 -0.116 0.000 1.139 414 W CA -1.088 56.161 57.345 -0.160 0.000 1.188 414 W CB 0.530 29.824 29.460 -0.276 0.000 1.426 414 W HN 0.456 nan 8.180 nan 0.000 0.531 415 E N 2.580 122.854 120.200 0.124 0.000 2.222 415 E HA 0.359 4.716 4.350 0.012 0.000 0.267 415 E C -1.655 175.111 176.600 0.276 0.000 0.884 415 E CA -0.788 55.602 56.400 -0.018 0.000 0.764 415 E CB 2.199 31.890 29.700 -0.016 0.000 1.169 415 E HN 0.282 nan 8.360 nan 0.000 0.413 416 F N 4.505 124.490 119.950 0.059 0.000 2.518 416 F HA 0.323 4.846 4.527 -0.007 0.000 0.359 416 F C -0.953 174.938 175.800 0.152 0.000 1.118 416 F CA -0.232 57.914 58.000 0.243 0.000 1.287 416 F CB 1.200 40.301 39.000 0.168 0.000 1.132 416 F HN 0.187 nan 8.300 nan 0.000 0.587 417 V N 7.586 127.065 119.914 -0.726 0.000 2.462 417 V HA 0.243 4.370 4.120 0.012 0.000 0.288 417 V C -0.658 174.847 176.094 -0.981 0.000 1.020 417 V CA -0.849 61.050 62.300 -0.669 0.000 0.857 417 V CB 1.023 32.750 31.823 -0.161 0.000 1.013 417 V HN 0.849 nan 8.190 nan 0.000 0.431 418 N N 4.610 122.694 118.700 -1.026 0.000 2.605 418 N HA 0.123 4.870 4.740 0.012 0.000 0.282 418 N C -0.491 174.931 175.510 -0.147 0.000 1.206 418 N CA 0.309 53.086 53.050 -0.456 0.000 1.074 418 N CB 0.177 38.584 38.487 -0.133 0.000 1.434 418 N HN 0.712 nan 8.380 nan 0.000 0.506 419 T N 4.141 118.653 114.554 -0.070 0.000 3.077 419 T HA 0.296 4.653 4.350 0.012 0.000 0.359 419 T C -2.568 172.163 174.700 0.053 0.000 1.108 419 T CA -0.979 61.123 62.100 0.003 0.000 1.170 419 T CB 1.671 70.551 68.868 0.020 0.000 1.045 419 T HN 0.272 nan 8.240 nan 0.000 0.505 420 P HA 0.108 nan 4.420 nan 0.000 0.267 420 P C -2.116 175.214 177.300 0.050 0.000 1.195 420 P CA -0.761 62.374 63.100 0.059 0.000 0.773 420 P CB -0.040 31.684 31.700 0.040 0.000 0.837 421 P HA 0.243 nan 4.420 nan 0.000 0.278 421 P C -0.999 176.357 177.300 0.094 0.000 1.258 421 P CA -0.141 62.990 63.100 0.051 0.000 0.811 421 P CB 0.868 32.587 31.700 0.031 0.000 1.063 422 L N 1.187 122.467 121.223 0.095 0.000 2.309 422 L HA 0.362 4.709 4.340 0.012 0.000 0.282 422 L C 0.732 177.659 176.870 0.094 0.000 1.036 422 L CA -1.394 53.535 54.840 0.148 0.000 0.806 422 L CB 1.646 43.809 42.059 0.172 0.000 1.220 422 L HN 0.215 nan 8.230 nan 0.000 0.429 423 V N 1.385 121.381 119.914 0.138 0.000 2.637 423 V HA 0.439 4.566 4.120 0.012 0.000 0.296 423 V C -0.100 176.011 176.094 0.029 0.000 1.046 423 V CA -0.239 62.135 62.300 0.124 0.000 1.066 423 V CB 0.731 32.667 31.823 0.188 0.000 0.968 423 V HN 0.978 nan 8.190 nan 0.000 0.483 424 K N 4.322 124.711 120.400 -0.019 0.000 2.367 424 K HA 0.764 5.091 4.320 0.012 0.000 0.272 424 K C -1.568 174.996 176.600 -0.061 0.000 1.046 424 K CA -1.216 55.010 56.287 -0.102 0.000 0.895 424 K CB 1.970 34.322 32.500 -0.247 0.000 1.512 424 K HN 0.552 nan 8.250 nan 0.000 0.433 425 L N 1.805 122.983 121.223 -0.075 0.000 2.294 425 L HA 0.356 4.702 4.340 0.012 0.000 0.283 425 L C -0.358 176.540 176.870 0.047 0.000 1.015 425 L CA -0.779 54.063 54.840 0.003 0.000 0.831 425 L CB 0.776 42.813 42.059 -0.037 0.000 1.217 425 L HN 0.696 nan 8.230 nan 0.000 0.420 426 W N 3.076 124.353 121.300 -0.038 0.000 2.825 426 W HA 0.006 4.681 4.660 0.025 0.000 0.243 426 W C 0.251 176.900 176.519 0.217 0.000 1.293 426 W CA -0.192 57.210 57.345 0.094 0.000 1.403 426 W CB -0.718 28.836 29.460 0.156 0.000 1.134 426 W HN 0.485 nan 8.180 nan 0.000 0.666 427 Y N -1.404 119.032 120.300 0.227 0.000 2.687 427 Y HA 0.467 5.023 4.550 0.009 0.000 0.338 427 Y C -1.321 174.653 175.900 0.125 0.000 1.189 427 Y CA -2.484 55.704 58.100 0.146 0.000 1.097 427 Y CB 0.304 38.841 38.460 0.129 0.000 1.342 427 Y HN 0.029 nan 8.280 nan 0.000 0.461 428 Q N 2.617 122.572 119.800 0.259 0.000 2.263 428 Q HA 0.641 4.988 4.340 0.012 0.000 0.266 428 Q C -1.856 174.278 176.000 0.224 0.000 1.002 428 Q CA -0.957 54.943 55.803 0.162 0.000 0.790 428 Q CB 2.601 31.395 28.738 0.093 0.000 1.272 428 Q HN 0.765 nan 8.270 nan 0.000 0.435 429 L N 1.920 123.276 121.223 0.222 0.000 2.483 429 L HA 0.118 4.465 4.340 0.012 0.000 0.276 429 L C 0.716 177.683 176.870 0.161 0.000 1.213 429 L CA -0.220 54.727 54.840 0.179 0.000 0.843 429 L CB 0.216 42.349 42.059 0.125 0.000 1.107 429 L HN 0.591 nan 8.230 nan 0.000 0.487 430 E N 1.585 121.905 120.200 0.199 0.000 2.404 430 E HA -0.025 4.332 4.350 0.012 0.000 0.261 430 E C 0.394 177.161 176.600 0.279 0.000 1.074 430 E CA -0.112 56.418 56.400 0.216 0.000 0.917 430 E CB 0.904 30.741 29.700 0.228 0.000 0.965 430 E HN 0.305 nan 8.360 nan 0.000 0.433 431 K N 0.854 121.366 120.400 0.186 0.000 2.305 431 K HA 0.010 4.337 4.320 0.012 0.000 0.199 431 K C -0.067 176.663 176.600 0.218 0.000 1.047 431 K CA 0.871 57.269 56.287 0.186 0.000 0.976 431 K CB 0.481 33.036 32.500 0.091 0.000 0.765 431 K HN 0.274 nan 8.250 nan 0.000 0.474 432 E N 0.525 120.758 120.200 0.056 0.000 2.293 432 E HA 0.281 4.638 4.350 0.012 0.000 0.270 432 E C -2.667 173.534 176.600 -0.665 0.000 0.879 432 E CA -2.648 53.606 56.400 -0.244 0.000 0.756 432 E CB 1.465 31.083 29.700 -0.137 0.000 1.208 432 E HN -0.070 nan 8.360 nan 0.000 0.428 433 P HA 0.054 nan 4.420 nan 0.000 0.266 433 P C -0.033 177.037 177.300 -0.382 0.000 1.193 433 P CA 0.276 62.719 63.100 -1.094 0.000 0.770 433 P CB 0.576 31.824 31.700 -0.753 0.000 0.836 434 I N 1.900 122.362 120.570 -0.180 0.000 2.371 434 I HA 0.149 4.326 4.170 0.012 0.000 0.290 434 I C 0.504 176.594 176.117 -0.045 0.000 1.028 434 I CA -1.004 60.255 61.300 -0.069 0.000 1.345 434 I CB 0.998 38.998 38.000 0.000 0.000 1.407 434 I HN 0.026 nan 8.210 nan 0.000 0.501 435 V N 5.760 125.652 119.914 -0.038 0.000 2.461 435 V HA 0.458 4.585 4.120 0.012 0.000 0.275 435 V C 1.133 177.225 176.094 -0.004 0.000 1.047 435 V CA 0.507 62.794 62.300 -0.022 0.000 0.955 435 V CB 0.448 32.258 31.823 -0.022 0.000 0.988 435 V HN 1.169 nan 8.190 nan 0.000 0.471 436 G N 3.664 112.466 108.800 0.003 0.000 2.217 436 G HA2 -0.113 3.854 3.960 0.012 0.000 0.246 436 G HA3 -0.113 3.854 3.960 0.012 0.000 0.246 436 G C 0.390 175.303 174.900 0.022 0.000 0.990 436 G CA 0.109 45.215 45.100 0.011 0.000 0.627 436 G HN 1.466 nan 8.290 nan 0.000 0.522 437 A N 0.421 123.257 122.820 0.027 0.000 2.331 437 A HA 0.686 5.013 4.320 0.012 0.000 0.283 437 A C 0.431 178.053 177.584 0.065 0.000 1.142 437 A CA 0.525 52.592 52.037 0.050 0.000 0.812 437 A CB 0.597 19.629 19.000 0.053 0.000 1.074 437 A HN 0.627 nan 8.150 nan 0.000 0.497 438 E N 0.917 121.172 120.200 0.092 0.000 2.438 438 E HA 0.201 4.558 4.350 0.012 0.000 0.261 438 E C -0.678 175.994 176.600 0.120 0.000 1.103 438 E CA 0.354 56.799 56.400 0.075 0.000 0.959 438 E CB 0.439 30.183 29.700 0.073 0.000 0.958 438 E HN 0.542 nan 8.360 nan 0.000 0.447 439 T N 3.849 118.416 114.554 0.022 0.000 2.815 439 T HA 0.359 4.715 4.350 0.012 0.000 0.289 439 T C -1.118 173.564 174.700 -0.029 0.000 1.000 439 T CA -0.455 61.675 62.100 0.050 0.000 0.958 439 T CB 0.054 68.947 68.868 0.041 0.000 0.944 439 T HN 0.220 nan 8.240 nan 0.000 0.442 440 F N 2.386 122.251 119.950 -0.142 0.000 2.420 440 F HA 0.490 5.025 4.527 0.013 0.000 0.342 440 F C -0.228 175.446 175.800 -0.209 0.000 1.113 440 F CA -1.275 56.665 58.000 -0.100 0.000 1.059 440 F CB 0.909 39.795 39.000 -0.190 0.000 1.128 440 F HN 0.497 nan 8.300 nan 0.000 0.475 441 Y N 2.884 123.315 120.300 0.218 0.000 2.478 441 Y HA 0.476 5.034 4.550 0.012 0.000 0.329 441 Y C 0.056 176.072 175.900 0.193 0.000 0.967 441 Y CA -1.163 57.028 58.100 0.152 0.000 1.255 441 Y CB 1.117 39.627 38.460 0.084 0.000 1.103 441 Y HN 0.432 nan 8.280 nan 0.000 0.497 442 V N -0.259 119.804 119.914 0.248 0.000 2.837 442 V HA 0.786 4.913 4.120 0.012 0.000 0.310 442 V C -0.612 175.585 176.094 0.173 0.000 1.059 442 V CA -0.220 62.221 62.300 0.236 0.000 1.004 442 V CB 2.043 33.974 31.823 0.180 0.000 1.045 442 V HN 0.670 nan 8.190 nan 0.000 0.465 456 G N 0.276 109.124 108.800 0.080 0.000 2.489 456 G HA2 0.808 4.775 3.960 0.012 0.000 0.305 456 G HA3 0.808 4.775 3.960 0.012 0.000 0.305 456 G C -1.285 173.717 174.900 0.170 0.000 1.311 456 G CA 0.343 45.473 45.100 0.051 0.000 0.813 456 G HN 1.951 nan 8.290 nan 0.000 0.480 457 Y N -2.004 118.362 120.300 0.110 0.000 2.670 457 Y HA 0.809 5.367 4.550 0.012 0.000 0.334 457 Y C -0.956 175.019 175.900 0.126 0.000 1.185 457 Y CA -1.619 56.577 58.100 0.160 0.000 1.053 457 Y CB 1.530 40.148 38.460 0.264 0.000 1.298 457 Y HN 1.166 nan 8.280 nan 0.000 0.459 458 V N -0.241 119.948 119.914 0.458 0.000 2.752 458 V HA 0.727 4.854 4.120 0.012 0.000 0.302 458 V C -0.409 175.833 176.094 0.246 0.000 1.133 458 V CA -0.217 62.236 62.300 0.256 0.000 0.919 458 V CB 0.687 32.580 31.823 0.116 0.000 1.026 458 V HN 1.289 nan 8.190 nan 0.000 0.429 459 T N -0.122 114.462 114.554 0.051 0.000 2.952 459 T HA 0.356 4.713 4.350 0.012 0.000 0.286 459 T C 1.140 175.820 174.700 -0.034 0.000 1.024 459 T CA -0.025 61.988 62.100 -0.144 0.000 1.029 459 T CB 1.645 70.126 68.868 -0.644 0.000 1.094 459 T HN 0.894 nan 8.240 nan 0.000 0.515 460 N N 1.458 120.160 118.700 0.003 0.000 2.364 460 N HA -0.159 4.588 4.740 0.012 0.000 0.183 460 N C 1.068 176.562 175.510 -0.026 0.000 1.022 460 N CA 0.734 53.800 53.050 0.026 0.000 0.883 460 N CB -0.323 38.201 38.487 0.063 0.000 0.965 460 N HN 0.680 nan 8.380 nan 0.000 0.438 461 R N -0.272 120.185 120.500 -0.071 0.000 2.449 461 R HA 0.208 4.555 4.340 0.012 0.000 0.262 461 R C 0.869 177.140 176.300 -0.048 0.000 1.006 461 R CA 0.376 56.441 56.100 -0.058 0.000 1.104 461 R CB 0.047 30.305 30.300 -0.069 0.000 1.206 461 R HN 0.406 nan 8.270 nan 0.000 0.538 462 G N 1.482 110.256 108.800 -0.043 0.000 2.253 462 G HA2 -0.336 3.631 3.960 0.012 0.000 0.251 462 G HA3 -0.336 3.631 3.960 0.012 0.000 0.251 462 G C 0.262 175.150 174.900 -0.021 0.000 0.998 462 G CA -0.189 44.893 45.100 -0.029 0.000 0.621 462 G HN 0.316 nan 8.290 nan 0.000 0.524 463 R N 0.985 121.473 120.500 -0.019 0.000 2.694 463 R HA 0.511 4.858 4.340 0.012 0.000 0.268 463 R C 0.557 176.897 176.300 0.067 0.000 1.061 463 R CA 0.809 56.931 56.100 0.036 0.000 1.133 463 R CB 0.273 30.619 30.300 0.077 0.000 1.020 463 R HN 0.754 nan 8.270 nan 0.000 0.475 464 Q N 0.366 120.156 119.800 -0.018 0.000 2.594 464 Q HA 0.438 4.785 4.340 0.012 0.000 0.278 464 Q C -1.710 173.996 176.000 -0.490 0.000 0.961 464 Q CA -1.183 54.432 55.803 -0.314 0.000 0.844 464 Q CB 2.334 30.963 28.738 -0.181 0.000 1.475 464 Q HN 0.557 nan 8.270 nan 0.000 0.389 465 K N 1.380 121.262 120.400 -0.863 0.000 2.571 465 K HA 0.518 4.845 4.320 0.012 0.000 0.252 465 K C -1.941 174.436 176.600 -0.370 0.000 0.956 465 K CA -0.493 55.484 56.287 -0.517 0.000 0.822 465 K CB 2.435 34.687 32.500 -0.413 0.000 1.286 465 K HN 0.533 nan 8.250 nan 0.000 0.439 466 V N 3.568 123.374 119.914 -0.180 0.000 2.769 466 V HA 0.661 4.788 4.120 0.012 0.000 0.312 466 V C -0.459 175.605 176.094 -0.051 0.000 1.058 466 V CA -0.718 61.523 62.300 -0.097 0.000 0.952 466 V CB 1.663 33.445 31.823 -0.069 0.000 1.019 466 V HN 0.602 nan 8.190 nan 0.000 0.445 467 V N 0.023 119.927 119.914 -0.017 0.000 2.932 467 V HA 0.726 4.853 4.120 0.012 0.000 0.307 467 V C -0.240 175.861 176.094 0.012 0.000 1.147 467 V CA -0.600 61.702 62.300 0.002 0.000 0.951 467 V CB 1.807 33.640 31.823 0.017 0.000 1.031 467 V HN 0.932 nan 8.190 nan 0.000 0.426 468 T N 2.056 116.618 114.554 0.012 0.000 2.747 468 T HA 0.691 5.048 4.350 0.012 0.000 0.301 468 T C -0.506 174.208 174.700 0.023 0.000 0.952 468 T CA -0.311 61.799 62.100 0.015 0.000 0.983 468 T CB 0.470 69.344 68.868 0.010 0.000 0.930 468 T HN 0.579 nan 8.240 nan 0.000 0.494 469 L N 4.724 125.965 121.223 0.029 0.000 2.276 469 L HA 0.436 4.783 4.340 0.012 0.000 0.286 469 L C 1.058 177.945 176.870 0.028 0.000 1.061 469 L CA 0.002 54.862 54.840 0.035 0.000 0.807 469 L CB 1.272 43.358 42.059 0.044 0.000 1.177 469 L HN 0.908 nan 8.230 nan 0.000 0.429 470 T N -1.644 112.926 114.554 0.027 0.000 2.829 470 T HA 0.550 4.907 4.350 0.012 0.000 0.282 470 T C 0.268 174.981 174.700 0.023 0.000 0.990 470 T CA -0.425 61.688 62.100 0.022 0.000 1.028 470 T CB 1.513 70.393 68.868 0.019 0.000 0.951 470 T HN 0.687 nan 8.240 nan 0.000 0.460 471 D N -0.925 119.486 120.400 0.019 0.000 2.229 471 D HA -0.201 4.446 4.640 0.012 0.000 0.162 471 D C 0.647 176.959 176.300 0.021 0.000 1.436 471 D CA 2.205 56.217 54.000 0.018 0.000 1.324 471 D CB -1.700 39.111 40.800 0.018 0.000 1.258 471 D HN 0.907 nan 8.370 nan 0.000 0.477 472 T N -0.080 114.490 114.554 0.027 0.000 2.701 472 T HA 0.282 4.639 4.350 0.012 0.000 0.354 472 T C 0.471 175.185 174.700 0.024 0.000 1.085 472 T CA 1.174 63.293 62.100 0.031 0.000 1.094 472 T CB 0.427 69.319 68.868 0.040 0.000 1.010 472 T HN 0.348 nan 8.240 nan 0.000 0.548 473 T N 1.720 116.288 114.554 0.023 0.000 2.932 473 T HA 0.419 4.775 4.350 0.012 0.000 0.289 473 T C 1.349 176.053 174.700 0.007 0.000 1.039 473 T CA -1.119 60.986 62.100 0.008 0.000 1.024 473 T CB 1.234 70.100 68.868 -0.003 0.000 1.090 473 T HN 0.580 nan 8.240 nan 0.000 0.496 474 N N 1.101 119.796 118.700 -0.008 0.000 2.058 474 N HA -0.237 4.510 4.740 0.012 0.000 0.200 474 N C 1.870 177.382 175.510 0.004 0.000 1.033 474 N CA 2.106 55.153 53.050 -0.005 0.000 0.880 474 N CB -0.494 37.979 38.487 -0.024 0.000 1.069 474 N HN 0.726 nan 8.380 nan 0.000 0.461 475 Q N 0.257 120.025 119.800 -0.054 0.000 2.084 475 Q HA -0.047 4.300 4.340 0.012 0.000 0.202 475 Q C 1.947 178.024 176.000 0.128 0.000 0.978 475 Q CA 0.831 56.612 55.803 -0.038 0.000 0.844 475 Q CB -0.076 28.389 28.738 -0.455 0.000 0.898 475 Q HN 0.206 nan 8.270 nan 0.000 0.426 476 K N 0.393 120.846 120.400 0.089 0.000 2.281 476 K HA -0.110 4.217 4.320 0.012 0.000 0.203 476 K C 1.641 178.302 176.600 0.101 0.000 1.046 476 K CA 1.177 57.529 56.287 0.109 0.000 0.938 476 K CB -0.038 32.506 32.500 0.072 0.000 0.737 476 K HN 0.189 nan 8.250 nan 0.000 0.458 477 T N 0.565 115.173 114.554 0.090 0.000 2.937 477 T HA -0.025 4.332 4.350 0.012 0.000 0.260 477 T C 1.459 176.225 174.700 0.109 0.000 1.051 477 T CA 0.857 63.010 62.100 0.089 0.000 1.141 477 T CB 0.075 68.985 68.868 0.070 0.000 0.879 477 T HN 0.378 nan 8.240 nan 0.000 0.459 478 E N 0.902 121.178 120.200 0.126 0.000 2.058 478 E HA -0.106 4.251 4.350 0.012 0.000 0.194 478 E C 1.974 178.652 176.600 0.131 0.000 0.997 478 E CA 1.000 57.486 56.400 0.142 0.000 0.801 478 E CB -0.251 29.561 29.700 0.188 0.000 0.746 478 E HN 0.280 nan 8.360 nan 0.000 0.450 479 L N 0.976 122.277 121.223 0.131 0.000 2.141 479 L HA -0.185 4.162 4.340 0.012 0.000 0.209 479 L C 2.442 179.380 176.870 0.113 0.000 1.094 479 L CA 1.281 56.172 54.840 0.085 0.000 0.763 479 L CB -0.384 41.706 42.059 0.052 0.000 0.908 479 L HN 0.074 nan 8.230 nan 0.000 0.437 480 Q N -0.348 119.532 119.800 0.133 0.000 2.030 480 Q HA -0.226 4.121 4.340 0.012 0.000 0.204 480 Q C 2.437 178.542 176.000 0.175 0.000 0.986 480 Q CA 1.860 57.771 55.803 0.180 0.000 0.843 480 Q CB -0.532 28.291 28.738 0.142 0.000 0.904 480 Q HN 0.541 nan 8.270 nan 0.000 0.420 481 A N 1.386 124.292 122.820 0.142 0.000 1.870 481 A HA -0.256 4.071 4.320 0.012 0.000 0.219 481 A C 2.168 179.825 177.584 0.122 0.000 1.224 481 A CA 2.019 54.146 52.037 0.150 0.000 0.650 481 A CB -1.111 17.975 19.000 0.143 0.000 0.836 481 A HN 0.388 nan 8.150 nan 0.000 0.454 482 I N -2.103 118.522 120.570 0.091 0.000 2.118 482 I HA -0.313 3.864 4.170 0.012 0.000 0.241 482 I C 2.521 178.661 176.117 0.038 0.000 1.070 482 I CA 2.131 63.448 61.300 0.029 0.000 1.327 482 I CB -0.609 37.404 38.000 0.022 0.000 1.034 482 I HN 0.559 nan 8.210 nan 0.000 0.405 483 Y N 1.633 121.898 120.300 -0.057 0.000 2.151 483 Y HA -0.273 4.283 4.550 0.011 0.000 0.284 483 Y C 2.359 178.216 175.900 -0.072 0.000 1.166 483 Y CA 1.389 59.447 58.100 -0.070 0.000 1.163 483 Y CB -0.671 37.767 38.460 -0.037 0.000 0.974 483 Y HN 0.056 nan 8.280 nan 0.000 0.511 484 L N -0.589 120.574 121.223 -0.100 0.000 1.990 484 L HA -0.305 4.042 4.340 0.012 0.000 0.213 484 L C 2.710 179.436 176.870 -0.240 0.000 1.072 484 L CA 1.584 56.335 54.840 -0.148 0.000 0.755 484 L CB -0.989 41.147 42.059 0.129 0.000 0.889 484 L HN 0.362 nan 8.230 nan 0.000 0.432 485 A N -0.051 122.580 122.820 -0.315 0.000 1.873 485 A HA -0.264 4.063 4.320 0.012 0.000 0.218 485 A C 2.174 179.274 177.584 -0.807 0.000 1.193 485 A CA 1.911 53.460 52.037 -0.813 0.000 0.629 485 A CB -0.973 17.602 19.000 -0.709 0.000 0.826 485 A HN 0.424 nan 8.150 nan 0.000 0.447 486 L N -1.247 119.695 121.223 -0.468 0.000 2.013 486 L HA -0.321 4.026 4.340 0.012 0.000 0.212 486 L C 2.901 179.595 176.870 -0.294 0.000 1.073 486 L CA 2.083 56.724 54.840 -0.333 0.000 0.753 486 L CB -0.615 41.361 42.059 -0.138 0.000 0.890 486 L HN 0.570 nan 8.230 nan 0.000 0.432 487 Q N 0.268 119.882 119.800 -0.311 0.000 1.927 487 Q HA -0.264 4.083 4.340 0.012 0.000 0.210 487 Q C 1.771 177.658 176.000 -0.189 0.000 1.001 487 Q CA 2.484 58.124 55.803 -0.271 0.000 0.862 487 Q CB -0.055 28.451 28.738 -0.387 0.000 0.934 487 Q HN 0.420 nan 8.270 nan 0.000 0.420 488 D N 0.197 120.487 120.400 -0.182 0.000 2.263 488 D HA -0.067 4.580 4.640 0.012 0.000 0.208 488 D C 0.592 176.880 176.300 -0.020 0.000 0.971 488 D CA 0.938 54.907 54.000 -0.052 0.000 0.867 488 D CB -0.420 40.429 40.800 0.081 0.000 0.929 488 D HN 0.311 nan 8.370 nan 0.000 0.492 489 S N -0.170 115.398 115.700 -0.220 0.000 2.600 489 S HA 0.469 4.946 4.470 0.012 0.000 0.265 489 S C 0.884 175.467 174.600 -0.029 0.000 1.325 489 S CA -0.480 57.662 58.200 -0.096 0.000 1.002 489 S CB 1.574 64.478 63.200 -0.493 0.000 0.921 489 S HN 0.148 nan 8.310 nan 0.000 0.554 490 G N -0.054 108.772 108.800 0.045 0.000 2.516 490 G HA2 0.396 4.363 3.960 0.012 0.000 0.276 490 G HA3 0.396 4.363 3.960 0.012 0.000 0.276 490 G C 0.569 175.472 174.900 0.004 0.000 1.390 490 G CA -0.779 44.337 45.100 0.028 0.000 1.050 490 G HN 0.590 nan 8.290 nan 0.000 0.519 491 L N -0.582 120.649 121.223 0.012 0.000 2.187 491 L HA 0.047 4.394 4.340 0.012 0.000 0.213 491 L C 1.412 178.288 176.870 0.011 0.000 1.100 491 L CA 1.458 56.303 54.840 0.009 0.000 0.765 491 L CB -0.341 41.728 42.059 0.017 0.000 0.904 491 L HN 0.459 nan 8.230 nan 0.000 0.437 492 E N -1.234 118.980 120.200 0.022 0.000 2.187 492 E HA 0.600 4.957 4.350 0.012 0.000 0.268 492 E C -1.285 175.340 176.600 0.041 0.000 0.896 492 E CA -0.433 55.985 56.400 0.031 0.000 0.766 492 E CB 2.394 32.116 29.700 0.036 0.000 1.142 492 E HN -0.202 nan 8.360 nan 0.000 0.408 493 V N 2.026 121.962 119.914 0.035 0.000 3.049 493 V HA 0.448 4.575 4.120 0.012 0.000 0.309 493 V C -0.689 175.451 176.094 0.078 0.000 1.148 493 V CA -1.213 61.115 62.300 0.047 0.000 0.990 493 V CB 2.359 34.134 31.823 -0.081 0.000 1.039 493 V HN 0.591 nan 8.190 nan 0.000 0.430 494 N N 2.125 120.898 118.700 0.122 0.000 2.314 494 N HA 0.738 5.485 4.740 0.012 0.000 0.294 494 N C -1.330 174.231 175.510 0.085 0.000 1.029 494 N CA -0.295 52.841 53.050 0.144 0.000 0.845 494 N CB 2.487 41.054 38.487 0.134 0.000 1.321 494 N HN 0.642 nan 8.380 nan 0.000 0.481 495 I N 1.502 122.086 120.570 0.022 0.000 2.498 495 I HA 0.393 4.570 4.170 0.012 0.000 0.290 495 I C -0.550 175.510 176.117 -0.095 0.000 1.032 495 I CA -1.009 60.260 61.300 -0.053 0.000 1.073 495 I CB 2.262 40.207 38.000 -0.093 0.000 1.251 495 I HN -0.033 nan 8.210 nan 0.000 0.426 496 V N 4.213 124.027 119.914 -0.168 0.000 2.459 496 V HA 0.649 4.775 4.120 0.012 0.000 0.295 496 V C -0.099 175.963 176.094 -0.053 0.000 1.029 496 V CA -0.364 61.838 62.300 -0.163 0.000 0.874 496 V CB 1.843 33.440 31.823 -0.376 0.000 0.985 496 V HN 0.829 nan 8.190 nan 0.000 0.438 497 T N 1.091 115.644 114.554 -0.002 0.000 2.883 497 T HA 0.370 4.727 4.350 0.012 0.000 0.301 497 T C -0.036 174.679 174.700 0.025 0.000 1.158 497 T CA -0.231 61.902 62.100 0.056 0.000 1.007 497 T CB 1.942 70.873 68.868 0.106 0.000 1.186 497 T HN 0.846 nan 8.240 nan 0.000 0.499 498 D N 0.748 121.182 120.400 0.056 0.000 2.366 498 D HA 0.110 4.757 4.640 0.012 0.000 0.205 498 D C 0.934 177.493 176.300 0.432 0.000 1.022 498 D CA 0.022 54.025 54.000 0.004 0.000 0.868 498 D CB -0.194 40.607 40.800 0.002 0.000 0.953 498 D HN 0.330 nan 8.370 nan 0.000 0.514 499 S N 0.411 116.327 115.700 0.359 0.000 2.481 499 S HA 0.005 4.482 4.470 0.012 0.000 0.282 499 S C 1.116 175.917 174.600 0.335 0.000 1.243 499 S CA -0.305 58.097 58.200 0.338 0.000 1.078 499 S CB 0.777 64.128 63.200 0.252 0.000 0.916 499 S HN 0.127 nan 8.310 nan 0.000 0.495 500 Q N 3.662 123.579 119.800 0.195 0.000 2.079 500 Q HA -0.130 4.217 4.340 0.012 0.000 0.200 500 Q C 1.322 177.317 176.000 -0.008 0.000 0.974 500 Q CA 1.646 57.364 55.803 -0.140 0.000 0.840 500 Q CB -0.323 28.264 28.738 -0.251 0.000 0.898 500 Q HN 0.990 nan 8.270 nan 0.000 0.430 501 Y N 1.584 121.867 120.300 -0.028 0.000 1.956 501 Y HA -0.382 4.175 4.550 0.013 0.000 0.258 501 Y C 2.324 178.229 175.900 0.009 0.000 1.152 501 Y CA 1.936 60.034 58.100 -0.003 0.000 1.093 501 Y CB -0.915 37.560 38.460 0.025 0.000 0.945 501 Y HN 0.091 nan 8.280 nan 0.000 0.488 502 A N 0.279 123.005 122.820 -0.157 0.000 1.927 502 A HA -0.271 4.055 4.320 0.012 0.000 0.220 502 A C 2.295 179.779 177.584 -0.167 0.000 1.185 502 A CA 2.141 54.023 52.037 -0.258 0.000 0.639 502 A CB -1.493 17.493 19.000 -0.023 0.000 0.820 502 A HN 0.675 nan 8.150 nan 0.000 0.451 503 L N -0.052 121.136 121.223 -0.060 0.000 2.012 503 L HA -0.082 4.265 4.340 0.012 0.000 0.210 503 L C 2.436 179.265 176.870 -0.069 0.000 1.073 503 L CA 2.565 57.380 54.840 -0.042 0.000 0.748 503 L CB -1.129 40.920 42.059 -0.016 0.000 0.891 503 L HN 0.318 nan 8.230 nan 0.000 0.431 504 G N -0.155 108.587 108.800 -0.097 0.000 2.480 504 G HA2 -0.292 3.675 3.960 0.012 0.000 0.216 504 G HA3 -0.292 3.675 3.960 0.012 0.000 0.216 504 G C 1.642 176.532 174.900 -0.017 0.000 1.200 504 G CA 1.260 46.326 45.100 -0.057 0.000 0.782 504 G HN 0.485 nan 8.290 nan 0.000 0.554 505 I N 0.621 121.116 120.570 -0.125 0.000 2.113 505 I HA -0.282 3.895 4.170 0.012 0.000 0.242 505 I C 2.727 178.808 176.117 -0.060 0.000 1.057 505 I CA 1.420 62.628 61.300 -0.153 0.000 1.314 505 I CB -0.240 37.489 38.000 -0.452 0.000 1.022 505 I HN 0.197 nan 8.210 nan 0.000 0.408 506 I N -0.447 120.086 120.570 -0.061 0.000 2.406 506 I HA -0.225 3.952 4.170 0.012 0.000 0.249 506 I C 2.548 178.730 176.117 0.109 0.000 1.122 506 I CA 0.907 62.223 61.300 0.026 0.000 1.431 506 I CB -0.382 37.609 38.000 -0.014 0.000 1.087 506 I HN 0.299 nan 8.210 nan 0.000 0.424 507 Q N 0.827 120.669 119.800 0.071 0.000 2.135 507 Q HA -0.182 4.165 4.340 0.012 0.000 0.204 507 Q C 2.234 178.324 176.000 0.151 0.000 0.981 507 Q CA 1.662 57.519 55.803 0.089 0.000 0.856 507 Q CB -0.184 28.584 28.738 0.051 0.000 0.902 507 Q HN 0.555 nan 8.270 nan 0.000 0.425 508 A N 0.341 123.285 122.820 0.207 0.000 2.248 508 A HA -0.126 4.201 4.320 0.012 0.000 0.210 508 A C 0.409 178.206 177.584 0.354 0.000 1.174 508 A CA 0.313 52.546 52.037 0.327 0.000 0.750 508 A CB -0.221 19.023 19.000 0.406 0.000 0.780 508 A HN 0.450 nan 8.150 nan 0.000 0.478 509 Q N -1.159 118.792 119.800 0.252 0.000 2.439 509 Q HA -0.141 4.206 4.340 0.012 0.000 0.325 509 Q C -2.167 173.880 176.000 0.079 0.000 1.372 509 Q CA 0.391 56.291 55.803 0.162 0.000 0.909 509 Q CB -1.336 27.415 28.738 0.021 0.000 1.167 509 Q HN 0.626 nan 8.270 nan 0.000 0.418 510 P HA -0.026 nan 4.420 nan 0.000 0.271 510 P C -0.096 177.249 177.300 0.075 0.000 1.233 510 P CA 0.541 63.689 63.100 0.079 0.000 0.789 510 P CB 0.653 32.411 31.700 0.097 0.000 0.951 511 D N -1.900 118.492 120.400 -0.014 0.000 2.602 511 D HA 0.119 4.766 4.640 0.012 0.000 0.265 511 D C -0.092 176.121 176.300 -0.146 0.000 1.454 511 D CA -0.214 53.730 54.000 -0.094 0.000 0.795 511 D CB -0.092 40.606 40.800 -0.171 0.000 1.140 511 D HN 0.553 nan 8.370 nan 0.000 0.486 512 Q N -1.829 117.933 119.800 -0.063 0.000 2.646 512 Q HA 0.553 4.900 4.340 0.012 0.000 0.260 512 Q C -1.881 174.129 176.000 0.017 0.000 0.975 512 Q CA -0.875 54.896 55.803 -0.054 0.000 0.936 512 Q CB 1.302 30.010 28.738 -0.049 0.000 1.591 512 Q HN -0.004 nan 8.270 nan 0.000 0.412 513 S N -0.107 115.606 115.700 0.021 0.000 2.565 513 S HA 0.278 4.755 4.470 0.012 0.000 0.269 513 S C -0.377 174.254 174.600 0.052 0.000 1.153 513 S CA 0.079 58.335 58.200 0.094 0.000 0.835 513 S CB 1.641 64.942 63.200 0.169 0.000 1.122 513 S HN 0.808 nan 8.310 nan 0.000 0.462 514 E N 1.070 121.308 120.200 0.063 0.000 2.152 514 E HA 0.121 4.478 4.350 0.012 0.000 0.192 514 E C 0.700 177.322 176.600 0.036 0.000 0.983 514 E CA 0.659 57.077 56.400 0.031 0.000 0.818 514 E CB -0.137 29.573 29.700 0.016 0.000 0.758 514 E HN 0.310 nan 8.360 nan 0.000 0.467 515 S N 0.543 116.287 115.700 0.074 0.000 2.510 515 S HA -0.031 4.446 4.470 0.012 0.000 0.279 515 S C 0.924 175.522 174.600 -0.003 0.000 1.284 515 S CA -0.426 57.805 58.200 0.051 0.000 1.059 515 S CB 0.886 64.142 63.200 0.093 0.000 0.901 515 S HN 0.374 nan 8.310 nan 0.000 0.491 516 E N 4.263 124.450 120.200 -0.022 0.000 2.077 516 E HA -0.134 4.223 4.350 0.012 0.000 0.193 516 E C 1.785 178.315 176.600 -0.116 0.000 0.989 516 E CA 0.928 57.293 56.400 -0.059 0.000 0.800 516 E CB -0.108 29.565 29.700 -0.045 0.000 0.746 516 E HN 0.859 nan 8.360 nan 0.000 0.452 517 L N 0.607 121.763 121.223 -0.112 0.000 1.978 517 L HA -0.259 4.088 4.340 0.012 0.000 0.218 517 L C 2.577 179.285 176.870 -0.270 0.000 1.075 517 L CA 1.548 56.268 54.840 -0.200 0.000 0.767 517 L CB -0.405 41.593 42.059 -0.102 0.000 0.890 517 L HN 0.122 nan 8.230 nan 0.000 0.434 518 V N 0.228 120.041 119.914 -0.169 0.000 2.380 518 V HA -0.362 3.765 4.120 0.012 0.000 0.251 518 V C 2.180 178.158 176.094 -0.193 0.000 1.063 518 V CA 2.171 64.361 62.300 -0.184 0.000 1.055 518 V CB -0.832 30.897 31.823 -0.156 0.000 0.657 518 V HN 0.544 nan 8.190 nan 0.000 0.455 519 N N -0.424 118.176 118.700 -0.166 0.000 2.309 519 N HA -0.183 4.564 4.740 0.012 0.000 0.182 519 N C 1.922 177.305 175.510 -0.211 0.000 1.018 519 N CA 1.230 54.182 53.050 -0.163 0.000 0.876 519 N CB -0.066 38.346 38.487 -0.126 0.000 0.972 519 N HN 0.633 nan 8.380 nan 0.000 0.434 520 Q N 0.703 120.319 119.800 -0.307 0.000 2.083 520 Q HA 0.026 4.373 4.340 0.012 0.000 0.198 520 Q C 2.181 177.960 176.000 -0.368 0.000 0.969 520 Q CA 0.818 56.385 55.803 -0.393 0.000 0.838 520 Q CB 0.066 28.346 28.738 -0.763 0.000 0.900 520 Q HN 0.350 nan 8.270 nan 0.000 0.436 521 I N 0.637 120.943 120.570 -0.440 0.000 2.127 521 I HA -0.328 3.849 4.170 0.012 0.000 0.241 521 I C 2.179 178.171 176.117 -0.208 0.000 1.075 521 I CA 1.298 62.453 61.300 -0.241 0.000 1.334 521 I CB -0.377 37.492 38.000 -0.219 0.000 1.040 521 I HN 0.230 nan 8.210 nan 0.000 0.405 522 I N 0.419 120.855 120.570 -0.223 0.000 2.236 522 I HA -0.320 3.857 4.170 0.012 0.000 0.249 522 I C 2.604 178.595 176.117 -0.210 0.000 1.102 522 I CA 1.345 62.507 61.300 -0.230 0.000 1.365 522 I CB -0.500 37.414 38.000 -0.144 0.000 1.051 522 I HN 0.318 nan 8.210 nan 0.000 0.420 523 E N 0.432 120.536 120.200 -0.159 0.000 2.051 523 E HA -0.216 4.141 4.350 0.012 0.000 0.192 523 E C 2.217 178.772 176.600 -0.075 0.000 0.991 523 E CA 1.070 57.408 56.400 -0.102 0.000 0.799 523 E CB -0.304 29.352 29.700 -0.073 0.000 0.748 523 E HN 0.493 nan 8.360 nan 0.000 0.449 524 Q N 0.580 120.343 119.800 -0.062 0.000 2.045 524 Q HA -0.144 4.203 4.340 0.012 0.000 0.206 524 Q C 2.589 178.521 176.000 -0.115 0.000 0.991 524 Q CA 1.064 56.839 55.803 -0.045 0.000 0.851 524 Q CB -0.683 28.056 28.738 0.002 0.000 0.911 524 Q HN 0.339 nan 8.270 nan 0.000 0.418 525 L N 0.073 121.156 121.223 -0.233 0.000 2.079 525 L HA -0.199 4.148 4.340 0.012 0.000 0.210 525 L C 2.403 179.116 176.870 -0.263 0.000 1.081 525 L CA 0.934 55.536 54.840 -0.396 0.000 0.752 525 L CB -0.467 41.055 42.059 -0.896 0.000 0.896 525 L HN 0.198 nan 8.230 nan 0.000 0.433 526 I N -0.590 119.900 120.570 -0.133 0.000 2.394 526 I HA -0.215 3.962 4.170 0.012 0.000 0.251 526 I C 2.339 178.515 176.117 0.097 0.000 1.136 526 I CA 0.840 62.202 61.300 0.103 0.000 1.425 526 I CB -0.274 37.844 38.000 0.198 0.000 1.079 526 I HN 0.230 nan 8.210 nan 0.000 0.425 527 K N 1.017 121.438 120.400 0.036 0.000 2.116 527 K HA 0.040 4.367 4.320 0.012 0.000 0.203 527 K C 0.818 177.434 176.600 0.026 0.000 1.052 527 K CA 0.587 56.897 56.287 0.038 0.000 0.952 527 K CB -0.329 32.182 32.500 0.019 0.000 0.729 527 K HN 0.191 nan 8.250 nan 0.000 0.446 528 K N 1.623 122.023 120.400 0.001 0.000 2.344 528 K HA -0.045 4.282 4.320 0.012 0.000 0.260 528 K C 1.250 177.870 176.600 0.032 0.000 0.988 528 K CA 0.278 56.566 56.287 0.002 0.000 0.909 528 K CB 0.469 32.954 32.500 -0.024 0.000 0.968 528 K HN 0.021 nan 8.250 nan 0.000 0.505 529 E N 1.264 121.483 120.200 0.032 0.000 2.127 529 E HA 0.031 4.388 4.350 0.012 0.000 0.191 529 E C -0.179 176.453 176.600 0.054 0.000 0.964 529 E CA 1.042 57.468 56.400 0.043 0.000 0.832 529 E CB 0.402 30.122 29.700 0.035 0.000 0.790 529 E HN 0.374 nan 8.360 nan 0.000 0.465 530 K N 0.274 120.704 120.400 0.049 0.000 2.535 530 K HA 0.474 4.801 4.320 0.012 0.000 0.251 530 K C -1.383 175.255 176.600 0.064 0.000 0.942 530 K CA -0.382 55.943 56.287 0.064 0.000 0.798 530 K CB 3.140 35.675 32.500 0.058 0.000 1.267 530 K HN -0.230 nan 8.250 nan 0.000 0.434 531 V N 3.003 122.969 119.914 0.088 0.000 2.577 531 V HA 0.350 4.477 4.120 0.012 0.000 0.303 531 V C -1.559 174.625 176.094 0.151 0.000 1.042 531 V CA -0.925 61.421 62.300 0.077 0.000 0.872 531 V CB 1.535 33.365 31.823 0.011 0.000 0.998 531 V HN 0.697 nan 8.190 nan 0.000 0.423 532 Y N 5.318 125.621 120.300 0.005 0.000 2.350 532 Y HA 0.784 5.340 4.550 0.011 0.000 0.338 532 Y C -1.083 174.820 175.900 0.004 0.000 0.961 532 Y CA -1.064 57.044 58.100 0.015 0.000 1.100 532 Y CB 1.797 40.265 38.460 0.013 0.000 1.179 532 Y HN 0.609 nan 8.280 nan 0.000 0.454 533 L N 5.844 126.749 121.223 -0.530 0.000 2.333 533 L HA 0.930 5.277 4.340 0.012 0.000 0.280 533 L C -1.161 175.364 176.870 -0.576 0.000 1.004 533 L CA -0.391 54.223 54.840 -0.378 0.000 0.820 533 L CB 1.299 43.245 42.059 -0.187 0.000 1.247 533 L HN 0.745 nan 8.230 nan 0.000 0.416 534 A N 3.983 126.619 122.820 -0.307 0.000 2.454 534 A HA 0.717 5.044 4.320 0.012 0.000 0.302 534 A C -2.123 175.498 177.584 0.062 0.000 1.079 534 A CA -0.552 51.400 52.037 -0.142 0.000 0.731 534 A CB 0.975 19.970 19.000 -0.009 0.000 1.299 534 A HN 0.791 nan 8.150 nan 0.000 0.413 535 W N 1.906 123.174 121.300 -0.052 0.000 2.689 535 W HA 0.632 5.299 4.660 0.011 0.000 0.340 535 W C -1.063 175.470 176.519 0.024 0.000 1.060 535 W CA -0.446 56.892 57.345 -0.012 0.000 1.218 535 W CB 1.901 31.353 29.460 -0.015 0.000 1.410 535 W HN 1.016 nan 8.180 nan 0.000 0.528 536 V N 3.451 122.674 119.914 -1.151 0.000 2.932 536 V HA 0.639 4.766 4.120 0.012 0.000 0.307 536 V C -2.640 172.598 176.094 -1.427 0.000 1.147 536 V CA -2.688 58.930 62.300 -1.137 0.000 0.951 536 V CB 1.282 32.862 31.823 -0.405 0.000 1.031 536 V HN 0.551 nan 8.190 nan 0.000 0.426 537 P HA 0.000 nan 4.420 nan 0.000 0.216 537 P CA 0.000 62.792 63.100 -0.513 0.000 0.800 537 P CB 0.000 31.558 31.700 -0.237 0.000 0.726