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 1tkt_1_B DATA FIRST_RESID 7 DATA SEQUENCE TVPVKLKPGM DGPKVKQWPL TEEKIKALVE ICTEMEKEGK ISKIGPENPY DATA SEQUENCE NTPVFAIKKK DSTKWRKLVD FRELNKRTQD FWXXXXXXPH PAGLKKKKSV DATA SEQUENCE TVLDVGDAYF SVPLDEDFRK YTAFTIPSIN NETPGIRYQY NVLPQGWKGS DATA SEQUENCE PAIFQSSMTK ILEPFRKQNP DIVIYQYMDD LYVGSDLEIG QHRTKIEELR DATA SEQUENCE QHLLRWGXXX XXXXXXXXPP FLWMGYELHP DKWTVQPIVL PEKDSWTVND DATA SEQUENCE IQKLVGKLNW ASQIYPGIKV RQLCKLLRGT KALTEVIPLT EEAELELAEN DATA SEQUENCE REILKEPVHG VYYDPSKDLI AEIQKQGQGQ WTYQIYQEPF KNLKTGKYAR DATA SEQUENCE XXXXXTNDVK QLTEAVQKIT TESIVIWGKT PKFKLPIQKE TWETWWTEYW DATA SEQUENCE QATWIPEWEF VNTPPLVKLW Y 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.735 174.700 0.058 0.000 1.109 7 T CA 0.000 62.137 62.100 0.062 0.000 1.349 7 T CB 0.000 68.911 68.868 0.072 0.000 0.612 8 V N 3.776 123.726 119.914 0.061 0.000 2.498 8 V HA 0.511 4.633 4.120 0.004 0.000 0.279 8 V C -1.837 174.299 176.094 0.070 0.000 1.048 8 V CA -1.732 60.604 62.300 0.059 0.000 0.967 8 V CB 1.115 32.972 31.823 0.056 0.000 0.988 8 V HN 0.855 nan 8.190 nan 0.000 0.473 9 P HA 0.187 nan 4.420 nan 0.000 0.269 9 P C -0.780 176.554 177.300 0.057 0.000 1.252 9 P CA 0.154 63.295 63.100 0.067 0.000 0.780 9 P CB 0.902 32.637 31.700 0.057 0.000 0.829 10 V N 4.847 124.789 119.914 0.046 0.000 2.667 10 V HA 0.504 4.627 4.120 0.004 0.000 0.308 10 V C 0.471 176.574 176.094 0.016 0.000 1.048 10 V CA -0.574 61.705 62.300 -0.035 0.000 0.928 10 V CB 2.234 33.950 31.823 -0.179 0.000 1.004 10 V HN 0.448 nan 8.190 nan 0.000 0.444 11 K N 2.591 122.990 120.400 -0.002 0.000 2.444 11 K HA 0.687 5.009 4.320 0.004 0.000 0.252 11 K C -1.369 175.308 176.600 0.129 0.000 0.993 11 K CA -0.916 55.457 56.287 0.143 0.000 0.847 11 K CB 2.736 35.273 32.500 0.063 0.000 1.340 11 K HN 0.418 nan 8.250 nan 0.000 0.446 12 L N 1.703 123.022 121.223 0.161 0.000 2.421 12 L HA 0.336 4.679 4.340 0.004 0.000 0.263 12 L C 0.484 177.336 176.870 -0.030 0.000 1.122 12 L CA -0.718 54.152 54.840 0.051 0.000 0.804 12 L CB 0.374 42.375 42.059 -0.097 0.000 1.150 12 L HN 0.391 nan 8.230 nan 0.000 0.457 13 K N 1.358 121.721 120.400 -0.062 0.000 2.559 13 K HA 0.011 4.333 4.320 0.004 0.000 0.279 13 K C -2.261 174.314 176.600 -0.042 0.000 0.967 13 K CA -1.161 55.084 56.287 -0.071 0.000 1.000 13 K CB -0.350 32.111 32.500 -0.065 0.000 0.890 13 K HN 0.279 nan 8.250 nan 0.000 0.501 14 P HA -0.127 nan 4.420 nan 0.000 0.262 14 P C 0.722 178.017 177.300 -0.007 0.000 1.182 14 P CA 1.137 64.231 63.100 -0.011 0.000 0.761 14 P CB 0.484 32.182 31.700 -0.005 0.000 0.795 15 G N 2.384 111.185 108.800 0.001 0.000 2.347 15 G HA2 -0.293 3.669 3.960 0.004 0.000 0.247 15 G HA3 -0.293 3.669 3.960 0.004 0.000 0.247 15 G C 0.303 175.201 174.900 -0.004 0.000 1.037 15 G CA -0.119 44.984 45.100 0.004 0.000 0.622 15 G HN 0.476 nan 8.290 nan 0.000 0.521 16 M N 1.368 120.954 119.600 -0.024 0.000 2.239 16 M HA 0.385 4.868 4.480 0.004 0.000 0.348 16 M C 0.327 176.575 176.300 -0.086 0.000 1.239 16 M CA 0.183 55.454 55.300 -0.049 0.000 1.114 16 M CB 0.823 33.383 32.600 -0.066 0.000 1.641 16 M HN 0.351 nan 8.290 nan 0.000 0.453 17 D N 1.576 121.927 120.400 -0.081 0.000 2.487 17 D HA 0.572 5.214 4.640 0.004 0.000 0.262 17 D C -0.044 176.076 176.300 -0.301 0.000 1.130 17 D CA -0.212 53.727 54.000 -0.101 0.000 1.038 17 D CB 1.202 42.046 40.800 0.073 0.000 1.142 17 D HN 0.645 nan 8.370 nan 0.000 0.575 18 G N -0.098 108.398 108.800 -0.507 0.000 2.539 18 G HA2 0.408 4.371 3.960 0.004 0.000 0.258 18 G HA3 0.408 4.371 3.960 0.004 0.000 0.258 18 G C -2.233 172.557 174.900 -0.183 0.000 1.202 18 G CA -0.992 43.599 45.100 -0.848 0.000 0.851 18 G HN 0.467 nan 8.290 nan 0.000 0.556 19 P HA 0.193 nan 4.420 nan 0.000 0.269 19 P C -0.843 176.596 177.300 0.233 0.000 1.209 19 P CA 0.032 63.186 63.100 0.090 0.000 0.776 19 P CB 1.065 32.817 31.700 0.086 0.000 0.876 20 K N 1.533 122.042 120.400 0.181 0.000 3.301 20 K HA 0.268 4.591 4.320 0.004 0.000 0.170 20 K C -0.719 175.952 176.600 0.118 0.000 1.061 20 K CA -0.431 55.954 56.287 0.164 0.000 0.807 20 K CB 0.922 33.506 32.500 0.140 0.000 0.889 20 K HN 0.189 nan 8.250 nan 0.000 0.564 21 V N 1.339 121.326 119.914 0.123 0.000 2.583 21 V HA 0.165 4.288 4.120 0.004 0.000 0.287 21 V C 0.663 176.823 176.094 0.111 0.000 1.051 21 V CA -0.602 61.770 62.300 0.120 0.000 1.010 21 V CB 0.847 32.747 31.823 0.128 0.000 0.988 21 V HN 0.352 nan 8.190 nan 0.000 0.478 22 K N 2.468 122.941 120.400 0.122 0.000 2.355 22 K HA 0.209 4.532 4.320 0.004 0.000 0.270 22 K C -0.023 176.655 176.600 0.129 0.000 1.003 22 K CA -0.239 56.111 56.287 0.106 0.000 0.957 22 K CB 0.511 33.077 32.500 0.111 0.000 0.939 22 K HN 0.713 nan 8.250 nan 0.000 0.482 23 Q N 3.062 122.905 119.800 0.072 0.000 2.278 23 Q HA 0.072 4.415 4.340 0.004 0.000 0.257 23 Q C -1.355 174.706 176.000 0.100 0.000 0.928 23 Q CA -0.486 55.350 55.803 0.055 0.000 0.932 23 Q CB 0.680 29.405 28.738 -0.023 0.000 1.221 23 Q HN 0.507 nan 8.270 nan 0.000 0.434 24 W N 6.320 127.641 121.300 0.035 0.000 2.190 24 W HA 0.276 4.938 4.660 0.003 0.000 0.330 24 W C -2.258 174.273 176.519 0.019 0.000 1.299 24 W CA -1.882 55.520 57.345 0.095 0.000 1.215 24 W CB 0.774 30.398 29.460 0.273 0.000 1.147 24 W HN 0.589 nan 8.180 nan 0.000 0.563 25 P HA -0.015 nan 4.420 nan 0.000 0.261 25 P C -0.550 176.775 177.300 0.042 0.000 1.183 25 P CA 0.779 63.773 63.100 -0.176 0.000 0.761 25 P CB 0.322 31.827 31.700 -0.325 0.000 0.785 26 L N 2.239 123.459 121.223 -0.005 0.000 2.352 26 L HA 0.507 4.849 4.340 0.004 0.000 0.269 26 L C 1.056 177.890 176.870 -0.061 0.000 1.034 26 L CA -0.868 53.966 54.840 -0.009 0.000 0.806 26 L CB 1.394 43.421 42.059 -0.054 0.000 1.244 26 L HN 0.299 nan 8.230 nan 0.000 0.447 27 T N -3.160 111.344 114.554 -0.083 0.000 2.910 27 T HA 0.081 4.434 4.350 0.004 0.000 0.293 27 T C 0.907 175.543 174.700 -0.107 0.000 1.015 27 T CA -0.513 61.531 62.100 -0.093 0.000 1.094 27 T CB 1.463 70.273 68.868 -0.095 0.000 0.968 27 T HN 0.795 nan 8.240 nan 0.000 0.521 28 E N 1.110 121.260 120.200 -0.084 0.000 2.108 28 E HA -0.338 4.015 4.350 0.004 0.000 0.203 28 E C 1.836 178.367 176.600 -0.115 0.000 1.022 28 E CA 2.079 58.429 56.400 -0.083 0.000 0.823 28 E CB -0.128 29.539 29.700 -0.055 0.000 0.744 28 E HN 0.924 nan 8.360 nan 0.000 0.456 29 E N -0.017 120.112 120.200 -0.117 0.000 2.049 29 E HA -0.257 4.095 4.350 0.004 0.000 0.198 29 E C 1.953 178.332 176.600 -0.368 0.000 1.007 29 E CA 1.560 57.861 56.400 -0.165 0.000 0.809 29 E CB 0.075 29.722 29.700 -0.089 0.000 0.749 29 E HN 0.141 nan 8.360 nan 0.000 0.450 30 K N 0.328 120.495 120.400 -0.388 0.000 2.097 30 K HA -0.113 4.209 4.320 0.004 0.000 0.205 30 K C 2.295 178.685 176.600 -0.350 0.000 1.050 30 K CA 0.946 56.934 56.287 -0.498 0.000 0.938 30 K CB -0.393 31.913 32.500 -0.323 0.000 0.718 30 K HN 0.345 nan 8.250 nan 0.000 0.442 31 I N 1.494 121.930 120.570 -0.223 0.000 2.208 31 I HA -0.296 3.877 4.170 0.004 0.000 0.245 31 I C 2.369 178.394 176.117 -0.154 0.000 1.097 31 I CA 1.382 62.590 61.300 -0.154 0.000 1.363 31 I CB -0.231 37.705 38.000 -0.107 0.000 1.051 31 I HN 0.179 nan 8.210 nan 0.000 0.413 32 K N 0.920 121.218 120.400 -0.171 0.000 2.002 32 K HA -0.180 4.143 4.320 0.004 0.000 0.209 32 K C 2.324 178.818 176.600 -0.176 0.000 1.048 32 K CA 1.612 57.816 56.287 -0.138 0.000 0.930 32 K CB -0.371 32.063 32.500 -0.110 0.000 0.714 32 K HN 0.304 nan 8.250 nan 0.000 0.438 33 A N 1.777 124.389 122.820 -0.348 0.000 1.873 33 A HA -0.207 4.115 4.320 0.004 0.000 0.218 33 A C 2.198 179.655 177.584 -0.212 0.000 1.193 33 A CA 1.577 53.363 52.037 -0.418 0.000 0.629 33 A CB -0.882 17.475 19.000 -1.072 0.000 0.826 33 A HN 0.203 nan 8.150 nan 0.000 0.447 34 L N -0.616 120.481 121.223 -0.210 0.000 2.046 34 L HA -0.181 4.162 4.340 0.004 0.000 0.208 34 L C 2.572 179.414 176.870 -0.046 0.000 1.077 34 L CA 1.214 55.987 54.840 -0.111 0.000 0.747 34 L CB -0.527 41.472 42.059 -0.100 0.000 0.896 34 L HN 0.289 nan 8.230 nan 0.000 0.432 35 V N -0.111 119.780 119.914 -0.039 0.000 2.295 35 V HA -0.316 3.807 4.120 0.004 0.000 0.246 35 V C 2.439 178.532 176.094 -0.002 0.000 1.049 35 V CA 2.081 64.385 62.300 0.007 0.000 1.024 35 V CB -0.505 31.317 31.823 -0.003 0.000 0.648 35 V HN 0.512 nan 8.190 nan 0.000 0.447 36 E N 0.317 120.506 120.200 -0.019 0.000 2.033 36 E HA -0.248 4.104 4.350 0.004 0.000 0.199 36 E C 2.172 178.767 176.600 -0.009 0.000 1.011 36 E CA 2.206 58.604 56.400 -0.003 0.000 0.815 36 E CB -0.247 29.461 29.700 0.013 0.000 0.755 36 E HN 0.574 nan 8.360 nan 0.000 0.451 37 I N 0.547 121.108 120.570 -0.015 0.000 2.091 37 I HA -0.388 3.785 4.170 0.004 0.000 0.239 37 I C 2.667 178.737 176.117 -0.080 0.000 1.061 37 I CA 1.249 62.534 61.300 -0.026 0.000 1.317 37 I CB -0.482 37.507 38.000 -0.019 0.000 1.031 37 I HN 0.401 nan 8.210 nan 0.000 0.401 38 C N 0.360 119.596 119.300 -0.107 0.000 2.425 38 C HA -0.147 4.316 4.460 0.004 0.000 0.277 38 C C 3.013 177.878 174.990 -0.209 0.000 1.280 38 C CA 1.452 60.324 59.018 -0.243 0.000 1.744 38 C CB -1.209 26.338 27.740 -0.321 0.000 1.989 38 C HN 0.542 nan 8.230 nan 0.000 0.491 39 T N 0.406 114.926 114.554 -0.055 0.000 2.759 39 T HA -0.205 4.147 4.350 0.004 0.000 0.269 39 T C 1.707 176.385 174.700 -0.037 0.000 1.042 39 T CA 1.917 64.017 62.100 -0.000 0.000 1.140 39 T CB -0.254 68.627 68.868 0.021 0.000 0.864 39 T HN 0.574 nan 8.240 nan 0.000 0.455 40 E N 0.861 121.028 120.200 -0.055 0.000 2.158 40 E HA 0.104 4.456 4.350 0.004 0.000 0.191 40 E C 2.026 178.568 176.600 -0.096 0.000 0.982 40 E CA 0.785 57.152 56.400 -0.055 0.000 0.823 40 E CB -0.280 29.398 29.700 -0.037 0.000 0.766 40 E HN 0.443 nan 8.360 nan 0.000 0.468 41 M N -0.037 119.469 119.600 -0.156 0.000 2.460 41 M HA -0.082 4.401 4.480 0.004 0.000 0.263 41 M C 2.041 178.220 176.300 -0.202 0.000 1.071 41 M CA 1.195 56.354 55.300 -0.234 0.000 1.096 41 M CB -0.060 32.342 32.600 -0.329 0.000 1.408 41 M HN 0.171 nan 8.290 nan 0.000 0.463 42 E N 0.929 121.039 120.200 -0.150 0.000 2.060 42 E HA -0.125 4.228 4.350 0.004 0.000 0.189 42 E C 1.799 178.372 176.600 -0.045 0.000 0.974 42 E CA 0.823 57.178 56.400 -0.076 0.000 0.808 42 E CB 0.257 29.965 29.700 0.014 0.000 0.768 42 E HN 0.358 nan 8.360 nan 0.000 0.453 43 K N 0.531 120.908 120.400 -0.038 0.000 2.074 43 K HA -0.183 4.140 4.320 0.004 0.000 0.209 43 K C 1.684 178.266 176.600 -0.030 0.000 1.048 43 K CA 1.743 58.015 56.287 -0.025 0.000 0.926 43 K CB -0.083 32.405 32.500 -0.021 0.000 0.713 43 K HN 0.191 nan 8.250 nan 0.000 0.444 44 E N -0.254 119.915 120.200 -0.050 0.000 2.463 44 E HA 0.035 4.388 4.350 0.004 0.000 0.191 44 E C 0.596 177.167 176.600 -0.050 0.000 1.083 44 E CA 0.157 56.529 56.400 -0.047 0.000 0.872 44 E CB 0.252 29.915 29.700 -0.062 0.000 0.966 44 E HN 0.459 nan 8.360 nan 0.000 0.491 45 G N 2.116 110.886 108.800 -0.050 0.000 2.258 45 G HA2 -0.348 3.614 3.960 0.004 0.000 0.274 45 G HA3 -0.348 3.614 3.960 0.004 0.000 0.274 45 G C 1.008 175.878 174.900 -0.049 0.000 1.021 45 G CA 0.686 45.764 45.100 -0.037 0.000 0.798 45 G HN 0.141 nan 8.290 nan 0.000 0.507 46 K N -0.553 119.778 120.400 -0.115 0.000 2.167 46 K HA 0.168 4.491 4.320 0.004 0.000 0.203 46 K C 1.670 178.201 176.600 -0.115 0.000 1.052 46 K CA 1.565 57.771 56.287 -0.136 0.000 0.956 46 K CB 0.002 32.281 32.500 -0.369 0.000 0.735 46 K HN 0.891 nan 8.250 nan 0.000 0.451 47 I N -3.373 117.086 120.570 -0.185 0.000 3.042 47 I HA 0.465 4.637 4.170 0.004 0.000 0.310 47 I C -0.839 175.238 176.117 -0.066 0.000 1.117 47 I CA -0.912 60.269 61.300 -0.199 0.000 1.003 47 I CB 2.555 40.309 38.000 -0.411 0.000 1.228 47 I HN -0.342 nan 8.210 nan 0.000 0.443 48 S N 1.518 117.228 115.700 0.017 0.000 2.548 48 S HA 0.398 4.870 4.470 0.004 0.000 0.276 48 S C -0.878 173.772 174.600 0.084 0.000 1.129 48 S CA -0.882 57.360 58.200 0.069 0.000 0.931 48 S CB 1.873 65.079 63.200 0.011 0.000 1.068 48 S HN 0.520 nan 8.310 nan 0.000 0.480 49 K N 2.476 122.881 120.400 0.008 0.000 2.485 49 K HA 0.214 4.537 4.320 0.004 0.000 0.277 49 K C 0.181 176.677 176.600 -0.174 0.000 0.990 49 K CA 0.341 56.480 56.287 -0.246 0.000 0.994 49 K CB 0.084 32.403 32.500 -0.302 0.000 0.906 49 K HN 0.590 nan 8.250 nan 0.000 0.488 50 I N -1.858 118.583 120.570 -0.216 0.000 3.100 50 I HA 0.631 4.804 4.170 0.004 0.000 0.312 50 I C 0.394 176.419 176.117 -0.153 0.000 1.063 50 I CA -1.083 60.127 61.300 -0.151 0.000 1.031 50 I CB 1.773 39.694 38.000 -0.132 0.000 1.243 50 I HN 0.523 nan 8.210 nan 0.000 0.483 51 G N 0.496 109.225 108.800 -0.119 0.000 2.753 51 G HA2 0.557 4.520 3.960 0.004 0.000 0.285 51 G HA3 0.557 4.520 3.960 0.004 0.000 0.285 51 G C -1.995 172.840 174.900 -0.108 0.000 1.344 51 G CA -1.220 43.813 45.100 -0.111 0.000 1.050 51 G HN 0.566 nan 8.290 nan 0.000 0.532 52 P HA -0.049 nan 4.420 nan 0.000 0.226 52 P C 1.213 178.452 177.300 -0.102 0.000 1.153 52 P CA 0.806 63.848 63.100 -0.097 0.000 0.777 52 P CB 0.215 31.864 31.700 -0.085 0.000 0.794 53 E N -0.363 119.780 120.200 -0.095 0.000 2.515 53 E HA -0.115 4.237 4.350 0.004 0.000 0.201 53 E C 0.255 176.780 176.600 -0.125 0.000 1.071 53 E CA 0.420 56.762 56.400 -0.097 0.000 0.880 53 E CB -0.744 28.910 29.700 -0.077 0.000 0.828 53 E HN 0.138 nan 8.360 nan 0.000 0.540 54 N N 2.018 120.639 118.700 -0.131 0.000 2.501 54 N HA 0.120 4.863 4.740 0.004 0.000 0.245 54 N C -1.750 173.635 175.510 -0.210 0.000 0.974 54 N CA -1.998 50.959 53.050 -0.155 0.000 0.941 54 N CB 1.664 40.102 38.487 -0.082 0.000 1.122 54 N HN -0.097 nan 8.380 nan 0.000 0.507 55 P HA 0.019 nan 4.420 nan 0.000 0.235 55 P C -0.200 176.913 177.300 -0.310 0.000 1.177 55 P CA 0.386 63.262 63.100 -0.373 0.000 0.785 55 P CB 0.253 31.674 31.700 -0.464 0.000 0.885 56 Y N 1.052 121.365 120.300 0.022 0.000 2.357 56 Y HA 0.383 4.936 4.550 0.004 0.000 0.340 56 Y C 1.252 177.179 175.900 0.044 0.000 1.260 56 Y CA -0.297 57.836 58.100 0.055 0.000 1.425 56 Y CB 0.146 38.671 38.460 0.108 0.000 1.326 56 Y HN -0.036 nan 8.280 nan 0.000 0.580 57 N N -0.332 118.523 118.700 0.258 0.000 2.635 57 N HA 0.197 4.940 4.740 0.004 0.000 0.260 57 N C -1.970 173.635 175.510 0.158 0.000 1.078 57 N CA -0.278 52.873 53.050 0.169 0.000 1.012 57 N CB 1.633 40.179 38.487 0.099 0.000 1.677 57 N HN 0.642 nan 8.380 nan 0.000 0.514 58 T N 2.771 117.415 114.554 0.150 0.000 2.856 58 T HA 0.547 4.900 4.350 0.004 0.000 0.283 58 T C -2.742 171.968 174.700 0.016 0.000 1.008 58 T CA -1.114 61.032 62.100 0.076 0.000 0.997 58 T CB 2.061 70.930 68.868 0.003 0.000 0.992 58 T HN 0.323 nan 8.240 nan 0.000 0.454 59 P HA 0.363 nan 4.420 nan 0.000 0.279 59 P C -0.832 176.249 177.300 -0.365 0.000 1.239 59 P CA -0.551 62.446 63.100 -0.170 0.000 0.789 59 P CB 0.606 32.269 31.700 -0.061 0.000 0.933 60 V N 0.065 119.645 119.914 -0.556 0.000 2.919 60 V HA 0.761 4.884 4.120 0.004 0.000 0.316 60 V C -0.815 174.786 176.094 -0.821 0.000 1.077 60 V CA -0.782 61.194 62.300 -0.540 0.000 0.977 60 V CB 1.529 33.111 31.823 -0.401 0.000 1.039 60 V HN 0.320 nan 8.190 nan 0.000 0.441 61 F N 0.021 119.897 119.950 -0.122 0.000 2.662 61 F HA 0.857 5.387 4.527 0.004 0.000 0.312 61 F C 0.108 175.819 175.800 -0.150 0.000 1.113 61 F CA -0.534 57.376 58.000 -0.150 0.000 0.951 61 F CB 2.112 40.982 39.000 -0.216 0.000 1.344 61 F HN 0.835 nan 8.300 nan 0.000 0.462 62 A N 2.439 125.278 122.820 0.031 0.000 2.291 62 A HA 0.821 5.144 4.320 0.004 0.000 0.311 62 A C -0.594 177.043 177.584 0.090 0.000 1.224 62 A CA -0.547 51.481 52.037 -0.015 0.000 0.821 62 A CB 0.178 19.007 19.000 -0.286 0.000 1.172 62 A HN 0.711 nan 8.150 nan 0.000 0.494 63 I N -1.214 119.470 120.570 0.191 0.000 3.205 63 I HA 0.844 5.017 4.170 0.004 0.000 0.310 63 I C -0.287 176.024 176.117 0.323 0.000 1.089 63 I CA -1.256 60.169 61.300 0.208 0.000 1.023 63 I CB 1.586 39.695 38.000 0.183 0.000 1.269 63 I HN 0.400 nan 8.210 nan 0.000 0.512 64 K N 1.806 122.310 120.400 0.174 0.000 2.207 64 K HA 0.419 4.742 4.320 0.004 0.000 0.255 64 K C -1.080 175.494 176.600 -0.044 0.000 0.941 64 K CA -0.499 55.788 56.287 0.000 0.000 0.825 64 K CB 1.479 33.902 32.500 -0.128 0.000 1.119 64 K HN 0.546 nan 8.250 nan 0.000 0.430 65 K N 2.620 122.956 120.400 -0.107 0.000 2.276 65 K HA 0.114 4.437 4.320 0.004 0.000 0.283 65 K C -0.544 175.993 176.600 -0.105 0.000 1.044 65 K CA -0.650 55.576 56.287 -0.102 0.000 0.944 65 K CB 0.828 33.267 32.500 -0.101 0.000 1.012 65 K HN 0.337 nan 8.250 nan 0.000 0.472 66 K N 3.013 123.365 120.400 -0.080 0.000 2.349 66 K HA -0.047 4.276 4.320 0.004 0.000 0.288 66 K C -0.698 175.866 176.600 -0.060 0.000 1.058 66 K CA 0.288 56.544 56.287 -0.052 0.000 0.953 66 K CB 0.166 32.659 32.500 -0.012 0.000 0.997 66 K HN 0.645 nan 8.250 nan 0.000 0.477 67 D N 2.102 122.464 120.400 -0.065 0.000 2.760 67 D HA -0.175 4.468 4.640 0.004 0.000 0.244 67 D C -1.620 174.640 176.300 -0.067 0.000 1.123 67 D CA 1.359 55.323 54.000 -0.061 0.000 0.719 67 D CB -1.185 39.586 40.800 -0.048 0.000 1.045 67 D HN 0.487 nan 8.370 nan 0.000 0.426 68 S N -1.393 114.251 115.700 -0.094 0.000 2.669 68 S HA 0.303 4.776 4.470 0.004 0.000 0.304 68 S C 0.779 175.282 174.600 -0.161 0.000 1.021 68 S CA -0.204 57.933 58.200 -0.105 0.000 0.854 68 S CB 0.887 64.029 63.200 -0.096 0.000 1.048 68 S HN 0.290 nan 8.310 nan 0.000 0.452 69 T N 0.154 114.610 114.554 -0.162 0.000 3.088 69 T HA 0.193 4.546 4.350 0.004 0.000 0.259 69 T C 0.498 175.000 174.700 -0.331 0.000 1.122 69 T CA 0.412 62.371 62.100 -0.234 0.000 1.095 69 T CB -0.204 68.573 68.868 -0.151 0.000 0.930 69 T HN 0.360 nan 8.240 nan 0.000 0.508 70 K N 1.042 121.311 120.400 -0.218 0.000 2.326 70 K HA 0.240 4.563 4.320 0.004 0.000 0.275 70 K C -0.851 175.639 176.600 -0.183 0.000 1.018 70 K CA -0.438 55.758 56.287 -0.152 0.000 0.962 70 K CB 0.540 33.013 32.500 -0.044 0.000 0.953 70 K HN 0.355 nan 8.250 nan 0.000 0.475 71 W N 2.013 123.306 121.300 -0.013 0.000 2.313 71 W HA 0.296 4.959 4.660 0.004 0.000 0.328 71 W C 0.601 177.115 176.519 -0.008 0.000 1.197 71 W CA -0.529 56.808 57.345 -0.013 0.000 1.235 71 W CB 0.730 30.183 29.460 -0.013 0.000 1.158 71 W HN 0.345 nan 8.180 nan 0.000 0.578 72 R N 2.973 123.644 120.500 0.285 0.000 2.562 72 R HA 0.317 4.659 4.340 0.004 0.000 0.298 72 R C -0.661 175.729 176.300 0.151 0.000 0.961 72 R CA -0.913 55.286 56.100 0.165 0.000 0.881 72 R CB 1.237 31.595 30.300 0.097 0.000 1.159 72 R HN 0.534 nan 8.270 nan 0.000 0.450 73 K N 4.273 124.738 120.400 0.108 0.000 2.276 73 K HA 0.204 4.526 4.320 0.004 0.000 0.283 73 K C -1.313 175.336 176.600 0.082 0.000 1.044 73 K CA -0.497 55.821 56.287 0.052 0.000 0.944 73 K CB 0.820 33.313 32.500 -0.010 0.000 1.012 73 K HN 0.392 nan 8.250 nan 0.000 0.472 74 L N 5.624 126.896 121.223 0.082 0.000 2.372 74 L HA 0.332 4.675 4.340 0.004 0.000 0.273 74 L C -1.579 175.353 176.870 0.103 0.000 0.989 74 L CA -0.562 54.363 54.840 0.141 0.000 0.841 74 L CB 1.781 43.956 42.059 0.193 0.000 1.225 74 L HN 0.409 nan 8.230 nan 0.000 0.414 75 V N 3.907 123.828 119.914 0.013 0.000 2.364 75 V HA 0.235 4.358 4.120 0.004 0.000 0.272 75 V C 0.014 176.014 176.094 -0.158 0.000 1.036 75 V CA -0.559 61.592 62.300 -0.249 0.000 0.880 75 V CB 1.219 32.667 31.823 -0.626 0.000 0.991 75 V HN 0.708 nan 8.190 nan 0.000 0.460 76 D N 4.216 124.599 120.400 -0.029 0.000 2.600 76 D HA 0.088 4.731 4.640 0.004 0.000 0.226 76 D C 0.694 177.027 176.300 0.054 0.000 1.119 76 D CA -0.080 53.990 54.000 0.116 0.000 1.051 76 D CB -0.378 40.604 40.800 0.304 0.000 1.106 76 D HN 0.495 nan 8.370 nan 0.000 0.491 77 F N 0.915 120.966 119.950 0.169 0.000 2.772 77 F HA 0.097 4.627 4.527 0.005 0.000 0.302 77 F C 2.200 178.089 175.800 0.149 0.000 1.225 77 F CA -0.202 57.899 58.000 0.168 0.000 1.429 77 F CB 0.050 39.177 39.000 0.213 0.000 1.104 77 F HN 0.158 nan 8.300 nan 0.000 0.550 78 R N 0.371 121.016 120.500 0.242 0.000 2.112 78 R HA -0.252 4.091 4.340 0.004 0.000 0.242 78 R C 2.147 178.529 176.300 0.136 0.000 1.137 78 R CA 1.974 58.159 56.100 0.141 0.000 0.944 78 R CB -0.318 29.992 30.300 0.016 0.000 0.857 78 R HN 0.169 nan 8.270 nan 0.000 0.435 79 E N 0.608 120.888 120.200 0.133 0.000 2.110 79 E HA -0.163 4.189 4.350 0.004 0.000 0.193 79 E C 1.717 178.396 176.600 0.133 0.000 0.988 79 E CA 0.821 57.287 56.400 0.109 0.000 0.804 79 E CB -0.201 29.559 29.700 0.101 0.000 0.745 79 E HN 0.129 nan 8.360 nan 0.000 0.458 80 L N 1.015 122.366 121.223 0.214 0.000 1.976 80 L HA -0.183 4.160 4.340 0.004 0.000 0.209 80 L C 1.564 178.593 176.870 0.264 0.000 1.071 80 L CA 1.996 56.975 54.840 0.233 0.000 0.746 80 L CB -1.042 41.235 42.059 0.364 0.000 0.890 80 L HN 0.113 nan 8.230 nan 0.000 0.432 81 N N 0.245 119.131 118.700 0.310 0.000 2.132 81 N HA -0.241 4.501 4.740 0.004 0.000 0.191 81 N C 1.749 177.331 175.510 0.119 0.000 1.015 81 N CA 1.679 54.864 53.050 0.225 0.000 0.864 81 N CB -0.353 38.228 38.487 0.157 0.000 1.006 81 N HN 0.482 nan 8.380 nan 0.000 0.430 82 K N 0.449 120.905 120.400 0.094 0.000 2.211 82 K HA 0.036 4.358 4.320 0.004 0.000 0.203 82 K C 1.476 178.091 176.600 0.026 0.000 1.050 82 K CA 0.729 57.042 56.287 0.043 0.000 0.945 82 K CB 0.063 32.583 32.500 0.033 0.000 0.732 82 K HN 0.273 nan 8.250 nan 0.000 0.451 83 R N 0.259 120.784 120.500 0.042 0.000 2.317 83 R HA 0.085 4.428 4.340 0.004 0.000 0.208 83 R C 0.189 176.504 176.300 0.026 0.000 0.914 83 R CA 0.219 56.320 56.100 0.001 0.000 1.060 83 R CB 0.385 30.655 30.300 -0.050 0.000 1.015 83 R HN -0.050 nan 8.270 nan 0.000 0.498 84 T N 2.788 117.398 114.554 0.094 0.000 2.856 84 T HA 0.065 4.418 4.350 0.004 0.000 0.292 84 T C 0.198 174.830 174.700 -0.114 0.000 0.980 84 T CA -0.493 61.680 62.100 0.122 0.000 1.091 84 T CB 1.394 70.466 68.868 0.340 0.000 0.936 84 T HN 0.245 nan 8.240 nan 0.000 0.503 85 Q N 2.385 122.035 119.800 -0.249 0.000 2.414 85 Q HA 0.066 4.409 4.340 0.004 0.000 0.288 85 Q C -0.881 174.647 176.000 -0.787 0.000 1.086 85 Q CA -0.116 55.406 55.803 -0.468 0.000 0.943 85 Q CB 0.212 28.634 28.738 -0.526 0.000 1.282 85 Q HN 0.478 nan 8.270 nan 0.000 0.438 86 D N 0.653 120.547 120.400 -0.844 0.000 2.358 86 D HA 0.274 4.916 4.640 0.004 0.000 0.244 86 D C -1.123 174.317 176.300 -1.434 0.000 1.163 86 D CA -0.037 53.333 54.000 -1.050 0.000 0.945 86 D CB 0.407 40.425 40.800 -1.304 0.000 1.152 86 D HN 0.402 nan 8.370 nan 0.000 0.451 87 F N 1.154 120.536 119.950 -0.947 0.000 2.347 87 F HA 0.410 4.940 4.527 0.004 0.000 0.366 87 F C -0.373 175.102 175.800 -0.543 0.000 1.107 87 F CA -0.613 56.994 58.000 -0.655 0.000 1.058 87 F CB 0.614 39.379 39.000 -0.392 0.000 1.236 87 F HN 0.127 nan 8.300 nan 0.000 0.456 96 H N 3.700 122.803 119.070 0.055 0.000 2.690 96 H HA 0.441 4.999 4.556 0.004 0.000 0.314 96 H C -1.795 173.439 175.328 -0.156 0.000 1.069 96 H CA -1.119 54.856 56.048 -0.122 0.000 1.436 96 H CB 0.857 30.558 29.762 -0.101 0.000 1.462 96 H HN 0.096 nan 8.280 nan 0.000 0.511 97 P HA 0.173 nan 4.420 nan 0.000 0.287 97 P C -0.148 176.792 177.300 -0.601 0.000 1.307 97 P CA -0.402 62.390 63.100 -0.512 0.000 0.777 97 P CB 1.504 32.982 31.700 -0.370 0.000 0.883 98 A N 3.603 126.232 122.820 -0.319 0.000 2.119 98 A HA 0.067 4.390 4.320 0.004 0.000 0.217 98 A C 2.082 179.543 177.584 -0.205 0.000 1.153 98 A CA 1.437 53.336 52.037 -0.229 0.000 0.692 98 A CB -0.933 18.001 19.000 -0.109 0.000 0.799 98 A HN 0.607 nan 8.150 nan 0.000 0.458 99 G N -0.251 108.433 108.800 -0.194 0.000 2.430 99 G HA2 -0.003 3.959 3.960 0.004 0.000 0.216 99 G HA3 -0.003 3.959 3.960 0.004 0.000 0.216 99 G C 1.381 176.187 174.900 -0.156 0.000 1.146 99 G CA 0.881 45.895 45.100 -0.143 0.000 0.793 99 G HN 0.426 nan 8.290 nan 0.000 0.537 100 L N 2.028 123.126 121.223 -0.208 0.000 1.978 100 L HA -0.183 4.160 4.340 0.004 0.000 0.218 100 L C 2.961 179.724 176.870 -0.178 0.000 1.075 100 L CA 2.841 57.577 54.840 -0.173 0.000 0.767 100 L CB -0.619 41.302 42.059 -0.230 0.000 0.890 100 L HN 0.437 nan 8.230 nan 0.000 0.434 101 K N -0.773 119.494 120.400 -0.221 0.000 2.286 101 K HA -0.234 4.088 4.320 0.004 0.000 0.203 101 K C 1.815 178.263 176.600 -0.252 0.000 1.045 101 K CA 1.833 57.970 56.287 -0.250 0.000 0.935 101 K CB -0.494 31.871 32.500 -0.225 0.000 0.737 101 K HN 0.437 nan 8.250 nan 0.000 0.460 102 K N 0.890 121.179 120.400 -0.184 0.000 2.305 102 K HA 0.049 4.372 4.320 0.004 0.000 0.199 102 K C 0.205 176.722 176.600 -0.138 0.000 1.047 102 K CA 0.192 56.389 56.287 -0.150 0.000 0.976 102 K CB 0.187 32.622 32.500 -0.108 0.000 0.765 102 K HN 0.057 nan 8.250 nan 0.000 0.474 103 K N 1.550 121.872 120.400 -0.129 0.000 2.397 103 K HA -0.040 4.283 4.320 0.004 0.000 0.265 103 K C 0.865 177.390 176.600 -0.124 0.000 0.982 103 K CA 0.482 56.712 56.287 -0.095 0.000 0.931 103 K CB 0.395 32.862 32.500 -0.055 0.000 0.943 103 K HN -0.002 nan 8.250 nan 0.000 0.501 104 K N 0.472 120.817 120.400 -0.092 0.000 2.076 104 K HA 0.016 4.339 4.320 0.004 0.000 0.204 104 K C 0.357 176.931 176.600 -0.043 0.000 1.051 104 K CA 0.835 57.069 56.287 -0.088 0.000 0.949 104 K CB 0.208 32.661 32.500 -0.079 0.000 0.726 104 K HN 0.321 nan 8.250 nan 0.000 0.443 105 S N 0.546 116.183 115.700 -0.106 0.000 2.532 105 S HA 0.406 4.878 4.470 0.004 0.000 0.299 105 S C -1.040 173.450 174.600 -0.183 0.000 1.105 105 S CA -0.792 57.285 58.200 -0.205 0.000 1.018 105 S CB 2.231 65.132 63.200 -0.499 0.000 1.021 105 S HN -0.127 nan 8.310 nan 0.000 0.483 106 V N 3.167 123.019 119.914 -0.104 0.000 2.487 106 V HA 0.565 4.688 4.120 0.004 0.000 0.298 106 V C -0.139 176.059 176.094 0.175 0.000 1.028 106 V CA -0.563 61.797 62.300 0.099 0.000 0.860 106 V CB 1.887 33.789 31.823 0.131 0.000 0.991 106 V HN 0.850 nan 8.190 nan 0.000 0.427 107 T N 4.070 118.796 114.554 0.287 0.000 2.829 107 T HA 0.648 5.001 4.350 0.004 0.000 0.280 107 T C -0.409 174.383 174.700 0.153 0.000 0.999 107 T CA -0.414 61.831 62.100 0.242 0.000 0.983 107 T CB 1.829 70.867 68.868 0.282 0.000 0.968 107 T HN 0.397 nan 8.240 nan 0.000 0.446 108 V N 4.179 124.149 119.914 0.092 0.000 2.459 108 V HA 0.578 4.701 4.120 0.004 0.000 0.295 108 V C -0.689 175.337 176.094 -0.113 0.000 1.029 108 V CA -0.905 61.306 62.300 -0.149 0.000 0.874 108 V CB 1.350 33.043 31.823 -0.218 0.000 0.985 108 V HN 0.566 nan 8.190 nan 0.000 0.438 109 L N 2.729 123.842 121.223 -0.184 0.000 2.303 109 L HA 0.620 4.963 4.340 0.004 0.000 0.266 109 L C -0.228 176.508 176.870 -0.223 0.000 1.011 109 L CA -0.301 54.448 54.840 -0.152 0.000 0.818 109 L CB 1.619 43.602 42.059 -0.127 0.000 1.326 109 L HN 0.685 nan 8.230 nan 0.000 0.435 110 D N 0.111 120.377 120.400 -0.222 0.000 2.493 110 D HA 0.263 4.906 4.640 0.004 0.000 0.235 110 D C 0.369 176.520 176.300 -0.248 0.000 1.117 110 D CA -0.212 53.647 54.000 -0.235 0.000 0.930 110 D CB 0.669 41.331 40.800 -0.230 0.000 1.010 110 D HN 0.245 nan 8.370 nan 0.000 0.514 111 V N 1.861 121.608 119.914 -0.277 0.000 3.415 111 V HA 0.381 4.504 4.120 0.004 0.000 0.325 111 V C 1.832 177.605 176.094 -0.535 0.000 1.313 111 V CA 0.314 62.400 62.300 -0.356 0.000 1.228 111 V CB 0.093 31.714 31.823 -0.337 0.000 1.131 111 V HN 0.382 nan 8.190 nan 0.000 0.433 112 G N 0.821 109.362 108.800 -0.432 0.000 2.469 112 G HA2 -0.245 3.717 3.960 0.004 0.000 0.220 112 G HA3 -0.245 3.717 3.960 0.004 0.000 0.220 112 G C 1.095 175.584 174.900 -0.685 0.000 1.136 112 G CA 1.159 45.971 45.100 -0.481 0.000 0.759 112 G HN 0.524 nan 8.290 nan 0.000 0.562 113 D N 0.928 120.994 120.400 -0.558 0.000 2.265 113 D HA -0.035 4.608 4.640 0.004 0.000 0.208 113 D C 2.745 178.749 176.300 -0.493 0.000 0.977 113 D CA 0.942 54.614 54.000 -0.547 0.000 0.871 113 D CB -0.355 40.310 40.800 -0.224 0.000 0.925 113 D HN 0.319 nan 8.370 nan 0.000 0.485 114 A N 0.461 122.912 122.820 -0.615 0.000 1.958 114 A HA -0.256 4.067 4.320 0.004 0.000 0.221 114 A C 1.835 179.055 177.584 -0.607 0.000 1.178 114 A CA 1.306 52.947 52.037 -0.659 0.000 0.642 114 A CB -1.036 17.311 19.000 -1.088 0.000 0.816 114 A HN 0.248 nan 8.150 nan 0.000 0.453 115 Y N -1.333 118.620 120.300 -0.578 0.000 2.274 115 Y HA -0.106 4.447 4.550 0.004 0.000 0.290 115 Y C 1.849 177.777 175.900 0.046 0.000 1.145 115 Y CA 0.325 58.235 58.100 -0.317 0.000 1.203 115 Y CB -0.975 37.303 38.460 -0.303 0.000 0.984 115 Y HN 0.319 nan 8.280 nan 0.000 0.533 116 F N 0.224 120.254 119.950 0.133 0.000 2.549 116 F HA -0.175 4.354 4.527 0.004 0.000 0.295 116 F C 2.257 178.134 175.800 0.128 0.000 1.124 116 F CA 0.754 58.837 58.000 0.138 0.000 1.482 116 F CB -1.286 37.774 39.000 0.100 0.000 1.108 116 F HN 0.148 nan 8.300 nan 0.000 0.602 117 S N -2.070 113.819 115.700 0.316 0.000 2.499 117 S HA 0.132 4.605 4.470 0.004 0.000 0.225 117 S C 0.596 175.337 174.600 0.235 0.000 1.050 117 S CA -0.128 58.219 58.200 0.245 0.000 0.928 117 S CB -0.437 62.900 63.200 0.229 0.000 0.803 117 S HN -0.097 nan 8.310 nan 0.000 0.506 118 V N 5.705 125.787 119.914 0.281 0.000 2.461 118 V HA 0.374 4.497 4.120 0.004 0.000 0.275 118 V C -2.090 174.127 176.094 0.206 0.000 1.047 118 V CA -2.066 60.378 62.300 0.240 0.000 0.955 118 V CB 0.707 32.705 31.823 0.291 0.000 0.988 118 V HN 0.345 nan 8.190 nan 0.000 0.471 119 P HA 0.166 nan 4.420 nan 0.000 0.272 119 P C -0.795 176.586 177.300 0.134 0.000 1.223 119 P CA -0.417 62.766 63.100 0.139 0.000 0.784 119 P CB 1.435 33.199 31.700 0.107 0.000 0.923 120 L N 2.170 123.471 121.223 0.130 0.000 2.307 120 L HA 0.352 4.695 4.340 0.004 0.000 0.282 120 L C 0.061 176.996 176.870 0.107 0.000 1.051 120 L CA -0.500 54.409 54.840 0.116 0.000 0.804 120 L CB 0.410 42.528 42.059 0.099 0.000 1.197 120 L HN 0.296 nan 8.230 nan 0.000 0.431 121 D N 2.292 122.759 120.400 0.111 0.000 2.662 121 D HA -0.147 4.496 4.640 0.004 0.000 0.237 121 D C 1.215 177.583 176.300 0.113 0.000 1.154 121 D CA 0.763 54.831 54.000 0.113 0.000 0.861 121 D CB 0.771 41.650 40.800 0.132 0.000 1.146 121 D HN 0.690 nan 8.370 nan 0.000 0.518 122 E N 2.931 123.178 120.200 0.079 0.000 2.233 122 E HA -0.280 4.072 4.350 0.004 0.000 0.199 122 E C 1.034 177.655 176.600 0.035 0.000 1.004 122 E CA 1.647 58.079 56.400 0.052 0.000 0.819 122 E CB 0.034 29.757 29.700 0.038 0.000 0.738 122 E HN 0.561 nan 8.360 nan 0.000 0.478 123 D N -1.606 118.832 120.400 0.063 0.000 2.333 123 D HA -0.043 4.600 4.640 0.004 0.000 0.208 123 D C 0.917 177.225 176.300 0.012 0.000 0.984 123 D CA 0.234 54.254 54.000 0.033 0.000 0.873 123 D CB -0.005 40.835 40.800 0.067 0.000 0.935 123 D HN 0.285 nan 8.370 nan 0.000 0.521 124 F N 1.372 121.280 119.950 -0.070 0.000 2.530 124 F HA 0.158 4.688 4.527 0.004 0.000 0.292 124 F C 2.161 177.852 175.800 -0.181 0.000 1.109 124 F CA 0.260 58.216 58.000 -0.073 0.000 1.450 124 F CB 0.135 39.127 39.000 -0.013 0.000 1.114 124 F HN -0.252 nan 8.300 nan 0.000 0.560 125 R N 1.154 121.632 120.500 -0.036 0.000 2.165 125 R HA -0.293 4.050 4.340 0.004 0.000 0.254 125 R C 2.181 178.370 176.300 -0.185 0.000 1.153 125 R CA 2.380 58.442 56.100 -0.064 0.000 0.971 125 R CB -0.822 29.478 30.300 0.000 0.000 0.878 125 R HN 0.413 nan 8.270 nan 0.000 0.449 126 K N -0.291 119.902 120.400 -0.345 0.000 2.211 126 K HA -0.186 4.136 4.320 0.004 0.000 0.204 126 K C 1.095 177.522 176.600 -0.289 0.000 1.047 126 K CA 1.656 57.753 56.287 -0.317 0.000 0.935 126 K CB -0.312 31.966 32.500 -0.370 0.000 0.728 126 K HN 0.243 nan 8.250 nan 0.000 0.452 127 Y N 2.397 122.457 120.300 -0.401 0.000 2.578 127 Y HA -0.008 4.544 4.550 0.004 0.000 0.297 127 Y C 2.013 177.781 175.900 -0.220 0.000 1.176 127 Y CA 0.873 58.656 58.100 -0.528 0.000 1.315 127 Y CB -0.351 37.498 38.460 -1.018 0.000 1.031 127 Y HN 0.328 nan 8.280 nan 0.000 0.524 128 T N -2.968 111.630 114.554 0.073 0.000 3.122 128 T HA 0.474 4.826 4.350 0.004 0.000 0.250 128 T C 0.915 175.889 174.700 0.457 0.000 1.067 128 T CA -0.007 62.323 62.100 0.382 0.000 0.966 128 T CB -0.484 68.649 68.868 0.443 0.000 1.002 128 T HN 0.186 nan 8.240 nan 0.000 0.542 129 A N 1.921 124.892 122.820 0.251 0.000 2.567 129 A HA 0.483 4.806 4.320 0.004 0.000 0.240 129 A C 0.010 177.725 177.584 0.218 0.000 1.053 129 A CA -0.204 51.923 52.037 0.151 0.000 0.755 129 A CB -0.766 18.305 19.000 0.119 0.000 0.978 129 A HN 0.813 nan 8.150 nan 0.000 0.507 130 F N -0.207 119.798 119.950 0.092 0.000 2.664 130 F HA 0.875 5.404 4.527 0.004 0.000 0.317 130 F C -0.341 175.476 175.800 0.028 0.000 1.108 130 F CA -0.850 57.169 58.000 0.031 0.000 0.957 130 F CB 1.372 40.365 39.000 -0.012 0.000 1.365 130 F HN 0.343 nan 8.300 nan 0.000 0.475 131 T N 2.146 116.831 114.554 0.219 0.000 2.916 131 T HA 0.541 4.894 4.350 0.004 0.000 0.298 131 T C -0.781 173.998 174.700 0.131 0.000 1.031 131 T CA -0.456 61.688 62.100 0.074 0.000 0.993 131 T CB 1.696 70.561 68.868 -0.007 0.000 1.045 131 T HN 0.608 nan 8.240 nan 0.000 0.454 132 I N 5.511 126.138 120.570 0.096 0.000 2.297 132 I HA 0.270 4.442 4.170 0.004 0.000 0.291 132 I C -1.764 174.345 176.117 -0.012 0.000 1.033 132 I CA -2.214 59.125 61.300 0.064 0.000 1.253 132 I CB 1.272 39.328 38.000 0.094 0.000 1.396 132 I HN 0.328 nan 8.210 nan 0.000 0.476 133 P HA 0.085 nan 4.420 nan 0.000 0.274 133 P C -0.604 176.661 177.300 -0.059 0.000 1.260 133 P CA -0.279 62.787 63.100 -0.057 0.000 0.793 133 P CB 0.848 32.505 31.700 -0.070 0.000 1.048 134 S N -0.707 114.955 115.700 -0.064 0.000 2.607 134 S HA 0.582 5.055 4.470 0.004 0.000 0.303 134 S C 0.100 174.662 174.600 -0.064 0.000 1.086 134 S CA -0.972 57.191 58.200 -0.061 0.000 0.995 134 S CB 0.646 63.810 63.200 -0.060 0.000 1.084 134 S HN 0.288 nan 8.310 nan 0.000 0.507 135 I N 2.185 122.719 120.570 -0.059 0.000 2.638 135 I HA 0.208 4.381 4.170 0.004 0.000 0.286 135 I C 1.064 177.147 176.117 -0.056 0.000 1.088 135 I CA -0.099 61.166 61.300 -0.059 0.000 1.397 135 I CB 0.187 38.155 38.000 -0.053 0.000 1.414 135 I HN 0.955 nan 8.210 nan 0.000 0.566 136 N N 4.505 123.170 118.700 -0.059 0.000 2.666 136 N HA -0.295 4.448 4.740 0.004 0.000 0.248 136 N C 0.256 175.732 175.510 -0.055 0.000 1.118 136 N CA 1.181 54.198 53.050 -0.056 0.000 0.722 136 N CB -0.839 37.620 38.487 -0.046 0.000 1.050 136 N HN 0.790 nan 8.380 nan 0.000 0.550 137 N N -1.647 117.016 118.700 -0.061 0.000 2.778 137 N HA -0.223 4.520 4.740 0.004 0.000 0.249 137 N C 0.315 175.794 175.510 -0.052 0.000 1.069 137 N CA 1.350 54.365 53.050 -0.059 0.000 0.831 137 N CB -1.230 37.222 38.487 -0.058 0.000 1.142 137 N HN 0.727 nan 8.380 nan 0.000 0.573 138 E N -0.366 119.804 120.200 -0.049 0.000 2.268 138 E HA -0.066 4.287 4.350 0.004 0.000 0.195 138 E C 0.752 177.324 176.600 -0.047 0.000 0.995 138 E CA 1.333 57.706 56.400 -0.045 0.000 0.836 138 E CB 0.133 29.809 29.700 -0.040 0.000 0.763 138 E HN 0.648 nan 8.360 nan 0.000 0.491 139 T N -3.177 111.345 114.554 -0.052 0.000 2.901 139 T HA 0.284 4.637 4.350 0.004 0.000 0.293 139 T C -2.313 172.349 174.700 -0.063 0.000 1.084 139 T CA -1.844 60.222 62.100 -0.056 0.000 1.008 139 T CB 1.627 70.461 68.868 -0.057 0.000 1.170 139 T HN -0.335 nan 8.240 nan 0.000 0.509 140 P HA 0.189 nan 4.420 nan 0.000 0.215 140 P C 0.689 177.939 177.300 -0.083 0.000 1.153 140 P CA 1.695 64.749 63.100 -0.077 0.000 0.853 140 P CB -0.381 31.268 31.700 -0.085 0.000 0.788 141 G N -0.911 107.835 108.800 -0.090 0.000 2.841 141 G HA2 -0.063 3.900 3.960 0.004 0.000 0.684 141 G HA3 -0.063 3.900 3.960 0.004 0.000 0.684 141 G C -0.884 173.937 174.900 -0.131 0.000 1.273 141 G CA -0.957 44.087 45.100 -0.092 0.000 0.811 141 G HN 0.095 nan 8.290 nan 0.000 0.631 142 I N 3.240 123.730 120.570 -0.134 0.000 2.322 142 I HA 0.298 4.471 4.170 0.004 0.000 0.292 142 I C 0.818 176.740 176.117 -0.325 0.000 1.060 142 I CA -0.556 60.597 61.300 -0.244 0.000 1.309 142 I CB 0.635 38.529 38.000 -0.175 0.000 1.415 142 I HN 0.219 nan 8.210 nan 0.000 0.492 143 R N 6.180 126.419 120.500 -0.434 0.000 2.368 143 R HA 0.586 4.928 4.340 0.004 0.000 0.302 143 R C -1.250 174.658 176.300 -0.652 0.000 1.002 143 R CA -0.621 55.222 56.100 -0.429 0.000 0.929 143 R CB 1.600 31.728 30.300 -0.286 0.000 1.073 143 R HN 0.424 nan 8.270 nan 0.000 0.464 144 Y N -0.139 119.797 120.300 -0.606 0.000 2.615 144 Y HA 0.264 4.817 4.550 0.004 0.000 0.341 144 Y C -0.045 175.494 175.900 -0.602 0.000 1.089 144 Y CA -0.913 56.797 58.100 -0.651 0.000 1.049 144 Y CB 2.111 40.011 38.460 -0.934 0.000 1.296 144 Y HN 0.472 nan 8.280 nan 0.000 0.470 145 Q N -0.300 119.417 119.800 -0.138 0.000 2.456 145 Q HA 0.539 4.882 4.340 0.004 0.000 0.284 145 Q C -2.172 173.857 176.000 0.047 0.000 1.061 145 Q CA -1.134 54.668 55.803 -0.002 0.000 0.799 145 Q CB 2.202 30.948 28.738 0.012 0.000 1.445 145 Q HN 0.631 nan 8.270 nan 0.000 0.411 146 Y N 1.300 121.682 120.300 0.135 0.000 2.319 146 Y HA 0.193 4.745 4.550 0.004 0.000 0.328 146 Y C 0.597 176.536 175.900 0.065 0.000 1.133 146 Y CA 0.431 58.607 58.100 0.127 0.000 1.265 146 Y CB 1.245 39.804 38.460 0.165 0.000 1.218 146 Y HN 0.786 nan 8.280 nan 0.000 0.508 147 N N 0.536 119.361 118.700 0.209 0.000 2.432 147 N HA 0.055 4.797 4.740 0.004 0.000 0.174 147 N C -0.183 175.432 175.510 0.176 0.000 1.037 147 N CA 0.220 53.353 53.050 0.139 0.000 0.892 147 N CB 0.486 39.020 38.487 0.079 0.000 1.049 147 N HN 0.385 nan 8.380 nan 0.000 0.442 148 V N -1.049 119.017 119.914 0.252 0.000 3.406 148 V HA 0.431 4.553 4.120 0.004 0.000 0.305 148 V C 0.179 176.434 176.094 0.267 0.000 1.136 148 V CA -1.234 61.227 62.300 0.268 0.000 1.011 148 V CB 0.744 32.761 31.823 0.324 0.000 1.221 148 V HN -0.046 nan 8.190 nan 0.000 0.454 149 L N 3.147 124.514 121.223 0.240 0.000 2.462 149 L HA 0.344 4.686 4.340 0.004 0.000 0.272 149 L C -2.084 174.832 176.870 0.078 0.000 1.166 149 L CA -1.186 53.730 54.840 0.125 0.000 0.880 149 L CB 0.785 42.889 42.059 0.074 0.000 1.142 149 L HN 0.581 nan 8.230 nan 0.000 0.473 150 P HA 0.154 nan 4.420 nan 0.000 0.288 150 P C -1.329 175.872 177.300 -0.165 0.000 1.267 150 P CA -0.759 62.030 63.100 -0.518 0.000 0.815 150 P CB 1.009 31.814 31.700 -1.491 0.000 0.989 151 Q N 0.994 120.861 119.800 0.112 0.000 2.361 151 Q HA 0.327 4.669 4.340 0.004 0.000 0.276 151 Q C 1.221 177.369 176.000 0.246 0.000 1.022 151 Q CA 0.630 56.531 55.803 0.163 0.000 0.898 151 Q CB -0.101 28.729 28.738 0.154 0.000 1.246 151 Q HN 0.883 nan 8.270 nan 0.000 0.410 152 G N 1.406 110.331 108.800 0.209 0.000 2.225 152 G HA2 -0.271 3.692 3.960 0.004 0.000 0.254 152 G HA3 -0.271 3.692 3.960 0.004 0.000 0.254 152 G C -0.505 174.545 174.900 0.251 0.000 0.988 152 G CA 0.026 45.320 45.100 0.324 0.000 0.625 152 G HN 0.684 nan 8.290 nan 0.000 0.527 153 W N 2.235 123.359 121.300 -0.293 0.000 2.313 153 W HA 0.619 5.281 4.660 0.004 0.000 0.328 153 W C 1.422 177.742 176.519 -0.332 0.000 1.197 153 W CA -0.605 56.442 57.345 -0.496 0.000 1.235 153 W CB 1.017 29.980 29.460 -0.828 0.000 1.158 153 W HN 0.136 nan 8.180 nan 0.000 0.578 154 K N 2.888 122.839 120.400 -0.748 0.000 2.211 154 K HA -0.035 4.288 4.320 0.004 0.000 0.203 154 K C 1.721 177.542 176.600 -1.298 0.000 1.050 154 K CA 1.775 57.601 56.287 -0.768 0.000 0.945 154 K CB -0.520 31.736 32.500 -0.406 0.000 0.732 154 K HN 0.688 nan 8.250 nan 0.000 0.451 155 G N 0.767 108.005 108.800 -2.602 0.000 2.433 155 G HA2 -0.246 3.717 3.960 0.004 0.000 0.216 155 G HA3 -0.246 3.717 3.960 0.004 0.000 0.216 155 G C 1.420 175.361 174.900 -1.598 0.000 1.186 155 G CA 0.918 44.431 45.100 -2.644 0.000 0.779 155 G HN 0.374 nan 8.290 nan 0.000 0.543 156 S N 2.141 117.124 115.700 -1.195 0.000 2.393 156 S HA -0.188 4.285 4.470 0.004 0.000 0.235 156 S C 0.268 174.392 174.600 -0.794 0.000 1.061 156 S CA 2.112 59.733 58.200 -0.965 0.000 1.129 156 S CB -1.345 60.961 63.200 -1.490 0.000 1.011 156 S HN 0.368 nan 8.310 nan 0.000 0.436 157 P HA -0.087 nan 4.420 nan 0.000 0.215 157 P C 1.584 178.780 177.300 -0.174 0.000 1.157 157 P CA 1.668 64.686 63.100 -0.138 0.000 0.874 157 P CB -0.211 31.369 31.700 -0.200 0.000 0.790 158 A N 0.005 122.541 122.820 -0.474 0.000 1.837 158 A HA -0.227 4.096 4.320 0.004 0.000 0.216 158 A C 2.217 179.590 177.584 -0.352 0.000 1.210 158 A CA 2.083 53.816 52.037 -0.506 0.000 0.632 158 A CB -1.821 16.529 19.000 -1.083 0.000 0.843 158 A HN 0.095 nan 8.150 nan 0.000 0.448 159 I N -1.972 118.316 120.570 -0.471 0.000 2.381 159 I HA -0.273 3.899 4.170 0.004 0.000 0.255 159 I C 2.196 178.289 176.117 -0.040 0.000 1.140 159 I CA 1.734 62.898 61.300 -0.227 0.000 1.404 159 I CB -0.274 37.601 38.000 -0.209 0.000 1.075 159 I HN 0.467 nan 8.210 nan 0.000 0.433 160 F N 0.920 120.793 119.950 -0.128 0.000 2.746 160 F HA -0.016 4.514 4.527 0.005 0.000 0.297 160 F C 2.289 178.064 175.800 -0.040 0.000 1.113 160 F CA 0.242 58.238 58.000 -0.007 0.000 1.367 160 F CB 0.000 39.115 39.000 0.191 0.000 1.111 160 F HN -0.072 nan 8.300 nan 0.000 0.590 161 Q N 0.805 120.632 119.800 0.045 0.000 2.028 161 Q HA -0.266 4.077 4.340 0.004 0.000 0.213 161 Q C 2.143 178.071 176.000 -0.119 0.000 1.017 161 Q CA 3.022 58.816 55.803 -0.014 0.000 0.875 161 Q CB -0.776 27.934 28.738 -0.047 0.000 0.962 161 Q HN 0.415 nan 8.270 nan 0.000 0.413 162 S N -0.324 115.281 115.700 -0.159 0.000 2.456 162 S HA -0.280 4.192 4.470 0.004 0.000 0.232 162 S C 1.949 176.367 174.600 -0.305 0.000 1.046 162 S CA 1.637 59.724 58.200 -0.188 0.000 1.175 162 S CB -1.299 61.802 63.200 -0.165 0.000 1.129 162 S HN 0.570 nan 8.310 nan 0.000 0.420 163 S N 0.403 115.808 115.700 -0.492 0.000 2.462 163 S HA -0.132 4.340 4.470 0.004 0.000 0.243 163 S C 1.733 175.926 174.600 -0.678 0.000 1.003 163 S CA 1.348 59.161 58.200 -0.644 0.000 0.970 163 S CB -0.385 62.284 63.200 -0.885 0.000 0.762 163 S HN 0.364 nan 8.310 nan 0.000 0.510 164 M N 1.277 120.535 119.600 -0.570 0.000 2.193 164 M HA 0.024 4.507 4.480 0.004 0.000 0.265 164 M C 1.919 178.134 176.300 -0.141 0.000 1.071 164 M CA 1.847 57.043 55.300 -0.174 0.000 1.140 164 M CB -1.223 31.465 32.600 0.146 0.000 1.369 164 M HN 0.244 nan 8.290 nan 0.000 0.423 165 T N 0.186 114.656 114.554 -0.139 0.000 2.777 165 T HA -0.156 4.197 4.350 0.004 0.000 0.266 165 T C 1.825 176.444 174.700 -0.136 0.000 1.040 165 T CA 1.651 63.695 62.100 -0.094 0.000 1.141 165 T CB -0.368 68.461 68.868 -0.066 0.000 0.868 165 T HN 0.464 nan 8.240 nan 0.000 0.444 166 K N 1.150 121.428 120.400 -0.204 0.000 2.044 166 K HA -0.103 4.220 4.320 0.004 0.000 0.210 166 K C 2.233 178.598 176.600 -0.392 0.000 1.049 166 K CA 1.478 57.619 56.287 -0.242 0.000 0.927 166 K CB -0.410 31.927 32.500 -0.271 0.000 0.713 166 K HN 0.345 nan 8.250 nan 0.000 0.443 167 I N 1.076 121.308 120.570 -0.562 0.000 2.454 167 I HA -0.250 3.922 4.170 0.004 0.000 0.254 167 I C 1.910 177.847 176.117 -0.299 0.000 1.156 167 I CA 0.954 61.725 61.300 -0.881 0.000 1.433 167 I CB -0.073 37.527 38.000 -0.666 0.000 1.082 167 I HN 0.202 nan 8.210 nan 0.000 0.432 168 L N 0.326 121.478 121.223 -0.118 0.000 2.554 168 L HA -0.002 4.341 4.340 0.004 0.000 0.225 168 L C 2.479 179.385 176.870 0.060 0.000 1.104 168 L CA 0.229 55.080 54.840 0.017 0.000 0.866 168 L CB -0.455 41.601 42.059 -0.004 0.000 1.047 168 L HN 0.310 nan 8.230 nan 0.000 0.468 169 E N 1.761 121.975 120.200 0.024 0.000 2.147 169 E HA -0.222 4.131 4.350 0.004 0.000 0.199 169 E C -0.761 175.905 176.600 0.111 0.000 1.005 169 E CA 1.341 57.773 56.400 0.054 0.000 0.810 169 E CB -1.283 28.432 29.700 0.026 0.000 0.736 169 E HN 0.357 nan 8.360 nan 0.000 0.460 170 P HA -0.150 nan 4.420 nan 0.000 0.214 170 P C 1.513 178.911 177.300 0.164 0.000 1.162 170 P CA 1.066 64.306 63.100 0.234 0.000 0.874 170 P CB -0.313 31.659 31.700 0.452 0.000 0.784 171 F N 1.235 121.151 119.950 -0.057 0.000 2.134 171 F HA -0.107 4.423 4.527 0.005 0.000 0.299 171 F C 2.695 178.457 175.800 -0.064 0.000 1.097 171 F CA 1.457 59.361 58.000 -0.160 0.000 1.264 171 F CB -0.324 38.453 39.000 -0.373 0.000 1.001 171 F HN -0.279 nan 8.300 nan 0.000 0.479 172 R N 0.136 120.755 120.500 0.198 0.000 2.091 172 R HA -0.179 4.163 4.340 0.004 0.000 0.238 172 R C 2.039 178.377 176.300 0.063 0.000 1.136 172 R CA 1.858 58.035 56.100 0.129 0.000 0.959 172 R CB -0.339 30.019 30.300 0.096 0.000 0.856 172 R HN 0.299 nan 8.270 nan 0.000 0.437 173 K N -0.288 120.140 120.400 0.046 0.000 2.262 173 K HA -0.081 4.241 4.320 0.004 0.000 0.200 173 K C 2.065 178.657 176.600 -0.012 0.000 1.049 173 K CA 0.577 56.876 56.287 0.021 0.000 0.979 173 K CB 0.134 32.652 32.500 0.030 0.000 0.773 173 K HN -0.042 nan 8.250 nan 0.000 0.474 174 Q N 1.527 121.300 119.800 -0.044 0.000 2.137 174 Q HA -0.036 4.307 4.340 0.004 0.000 0.198 174 Q C -0.166 175.741 176.000 -0.156 0.000 0.960 174 Q CA 1.478 57.215 55.803 -0.110 0.000 0.847 174 Q CB 0.264 28.901 28.738 -0.170 0.000 0.915 174 Q HN 0.136 nan 8.270 nan 0.000 0.448 175 N N -0.140 118.461 118.700 -0.165 0.000 2.644 175 N HA 0.243 4.986 4.740 0.004 0.000 0.313 175 N C -2.463 173.042 175.510 -0.008 0.000 1.863 175 N CA -1.025 51.949 53.050 -0.126 0.000 0.918 175 N CB 1.344 39.691 38.487 -0.234 0.000 1.320 175 N HN 0.128 nan 8.380 nan 0.000 0.490 176 P HA -0.113 nan 4.420 nan 0.000 0.234 176 P C 0.275 177.590 177.300 0.025 0.000 1.162 176 P CA 0.974 64.087 63.100 0.022 0.000 0.759 176 P CB 0.075 31.782 31.700 0.011 0.000 0.813 177 D N -1.612 118.802 120.400 0.023 0.000 2.339 177 D HA 0.012 4.655 4.640 0.004 0.000 0.217 177 D C 0.428 176.760 176.300 0.054 0.000 1.050 177 D CA 0.132 54.148 54.000 0.028 0.000 0.856 177 D CB 0.163 40.974 40.800 0.019 0.000 0.922 177 D HN 0.205 nan 8.370 nan 0.000 0.518 178 I N 1.032 121.649 120.570 0.078 0.000 2.433 178 I HA 0.181 4.353 4.170 0.004 0.000 0.292 178 I C -0.608 175.575 176.117 0.111 0.000 1.001 178 I CA -1.101 60.270 61.300 0.118 0.000 1.119 178 I CB 2.681 40.789 38.000 0.181 0.000 1.289 178 I HN -0.298 nan 8.210 nan 0.000 0.438 179 V N 7.420 127.398 119.914 0.106 0.000 2.370 179 V HA 0.421 4.544 4.120 0.004 0.000 0.279 179 V C 0.037 176.214 176.094 0.139 0.000 1.029 179 V CA -0.404 61.952 62.300 0.094 0.000 0.870 179 V CB 1.310 33.164 31.823 0.051 0.000 0.984 179 V HN 0.449 nan 8.190 nan 0.000 0.451 180 I N 5.594 126.252 120.570 0.147 0.000 2.382 180 I HA 0.398 4.571 4.170 0.004 0.000 0.285 180 I C -1.189 175.083 176.117 0.258 0.000 1.007 180 I CA -0.517 60.886 61.300 0.171 0.000 1.142 180 I CB 1.339 39.398 38.000 0.097 0.000 1.289 180 I HN 0.670 nan 8.210 nan 0.000 0.453 181 Y N 7.057 127.466 120.300 0.181 0.000 2.331 181 Y HA 0.377 4.929 4.550 0.004 0.000 0.334 181 Y C -0.254 175.853 175.900 0.346 0.000 0.960 181 Y CA -0.667 57.568 58.100 0.225 0.000 1.130 181 Y CB 1.422 40.001 38.460 0.199 0.000 1.164 181 Y HN 0.552 nan 8.280 nan 0.000 0.458 182 Q N 5.473 125.185 119.800 -0.148 0.000 2.230 182 Q HA 0.308 4.651 4.340 0.004 0.000 0.253 182 Q C -2.218 173.539 176.000 -0.404 0.000 0.919 182 Q CA -0.746 54.960 55.803 -0.163 0.000 0.908 182 Q CB 1.431 30.137 28.738 -0.054 0.000 1.245 182 Q HN 0.809 nan 8.270 nan 0.000 0.437 183 Y N 6.228 126.422 120.300 -0.177 0.000 2.307 183 Y HA 0.231 4.783 4.550 0.004 0.000 0.323 183 Y C -0.089 175.884 175.900 0.121 0.000 1.100 183 Y CA -0.554 57.505 58.100 -0.070 0.000 1.140 183 Y CB 0.835 39.325 38.460 0.050 0.000 1.159 183 Y HN 0.948 nan 8.280 nan 0.000 0.436 184 M N 1.679 121.145 119.600 -0.224 0.000 7.319 184 M HA -0.403 4.080 4.480 0.004 0.000 0.292 184 M C 0.280 176.670 176.300 0.150 0.000 0.480 184 M CA 2.387 57.668 55.300 -0.030 0.000 1.311 184 M CB -1.574 31.113 32.600 0.145 0.000 0.421 184 M HN 0.713 nan 8.290 nan 0.000 0.539 185 D N 0.763 121.283 120.400 0.201 0.000 2.369 185 D HA 0.214 4.856 4.640 0.004 0.000 0.211 185 D C -0.218 176.068 176.300 -0.024 0.000 1.077 185 D CA 0.319 54.362 54.000 0.071 0.000 0.842 185 D CB 0.190 41.023 40.800 0.055 0.000 0.947 185 D HN 0.342 nan 8.370 nan 0.000 0.509 186 D N 0.375 120.836 120.400 0.101 0.000 2.217 186 D HA 0.352 4.995 4.640 0.004 0.000 0.248 186 D C -0.558 175.725 176.300 -0.027 0.000 1.008 186 D CA -0.539 53.459 54.000 -0.004 0.000 0.914 186 D CB 2.288 43.132 40.800 0.075 0.000 1.182 186 D HN -0.136 nan 8.370 nan 0.000 0.451 187 L N 2.195 123.310 121.223 -0.180 0.000 2.349 187 L HA 0.314 4.656 4.340 0.004 0.000 0.278 187 L C -1.518 175.256 176.870 -0.160 0.000 0.996 187 L CA -0.679 54.111 54.840 -0.082 0.000 0.825 187 L CB 0.938 42.943 42.059 -0.090 0.000 1.243 187 L HN 0.233 nan 8.230 nan 0.000 0.412 188 Y N 4.093 124.483 120.300 0.151 0.000 2.335 188 Y HA 0.554 5.106 4.550 0.004 0.000 0.339 188 Y C -0.014 175.993 175.900 0.178 0.000 0.987 188 Y CA -0.719 57.508 58.100 0.212 0.000 1.140 188 Y CB 1.521 40.174 38.460 0.320 0.000 1.173 188 Y HN 0.213 nan 8.280 nan 0.000 0.486 189 V N 3.758 123.820 119.914 0.246 0.000 2.350 189 V HA 0.731 4.854 4.120 0.004 0.000 0.285 189 V C 0.300 176.553 176.094 0.266 0.000 1.014 189 V CA -0.695 61.724 62.300 0.199 0.000 0.831 189 V CB 1.143 33.026 31.823 0.100 0.000 1.000 189 V HN 0.922 nan 8.190 nan 0.000 0.433 190 G N 2.897 111.834 108.800 0.230 0.000 2.481 190 G HA2 0.838 4.800 3.960 0.004 0.000 0.315 190 G HA3 0.838 4.800 3.960 0.004 0.000 0.315 190 G C -0.448 174.560 174.900 0.180 0.000 1.231 190 G CA 0.143 45.360 45.100 0.195 0.000 0.968 190 G HN 0.966 nan 8.290 nan 0.000 0.482 191 S N -0.643 115.141 115.700 0.141 0.000 2.815 191 S HA 0.581 5.054 4.470 0.004 0.000 0.296 191 S C -0.799 173.821 174.600 0.034 0.000 1.224 191 S CA -0.176 58.095 58.200 0.118 0.000 0.938 191 S CB 1.495 64.834 63.200 0.232 0.000 1.285 191 S HN 0.358 nan 8.310 nan 0.000 0.549 192 D N -0.267 120.157 120.400 0.040 0.000 2.497 192 D HA 0.374 5.016 4.640 0.004 0.000 0.256 192 D C -0.325 175.984 176.300 0.014 0.000 1.273 192 D CA -0.272 53.727 54.000 -0.001 0.000 0.812 192 D CB 0.049 40.842 40.800 -0.011 0.000 1.190 192 D HN 0.260 nan 8.370 nan 0.000 0.524 193 L N 1.330 122.589 121.223 0.060 0.000 2.453 193 L HA 0.116 4.459 4.340 0.004 0.000 0.274 193 L C 1.002 177.901 176.870 0.048 0.000 1.270 193 L CA 0.290 55.169 54.840 0.065 0.000 0.822 193 L CB -0.003 42.122 42.059 0.111 0.000 1.091 193 L HN -0.016 nan 8.230 nan 0.000 0.546 194 E N -0.017 120.209 120.200 0.043 0.000 2.418 194 E HA -0.032 4.321 4.350 0.004 0.000 0.261 194 E C 0.902 177.536 176.600 0.057 0.000 1.070 194 E CA 0.121 56.538 56.400 0.028 0.000 0.931 194 E CB 0.349 30.064 29.700 0.024 0.000 0.954 194 E HN 0.383 nan 8.360 nan 0.000 0.439 195 I N 3.492 124.080 120.570 0.030 0.000 2.194 195 I HA -0.137 4.035 4.170 0.004 0.000 0.246 195 I C 1.730 177.911 176.117 0.107 0.000 1.093 195 I CA 2.394 63.727 61.300 0.055 0.000 1.355 195 I CB -0.730 37.277 38.000 0.012 0.000 1.046 195 I HN 0.728 nan 8.210 nan 0.000 0.413 196 G N -0.769 108.074 108.800 0.072 0.000 2.421 196 G HA2 -0.245 3.717 3.960 0.004 0.000 0.216 196 G HA3 -0.245 3.717 3.960 0.004 0.000 0.216 196 G C 1.501 176.457 174.900 0.092 0.000 1.171 196 G CA 0.459 45.603 45.100 0.074 0.000 0.775 196 G HN 0.366 nan 8.290 nan 0.000 0.543 197 Q N -0.183 119.672 119.800 0.091 0.000 2.226 197 Q HA -0.074 4.269 4.340 0.004 0.000 0.204 197 Q C 2.046 178.119 176.000 0.122 0.000 0.975 197 Q CA 1.372 57.229 55.803 0.090 0.000 0.866 197 Q CB -0.513 28.269 28.738 0.073 0.000 0.915 197 Q HN 0.749 nan 8.270 nan 0.000 0.440 198 H N 1.231 120.334 119.070 0.056 0.000 2.269 198 H HA -0.036 4.523 4.556 0.004 0.000 0.299 198 H C 1.966 177.346 175.328 0.086 0.000 1.058 198 H CA 2.200 58.291 56.048 0.070 0.000 1.246 198 H CB 0.104 29.901 29.762 0.059 0.000 1.376 198 H HN 0.070 nan 8.280 nan 0.000 0.503 199 R N -0.824 119.750 120.500 0.124 0.000 2.154 199 R HA -0.157 4.186 4.340 0.004 0.000 0.248 199 R C 2.344 178.690 176.300 0.077 0.000 1.155 199 R CA 1.791 57.930 56.100 0.065 0.000 0.979 199 R CB -0.554 29.798 30.300 0.087 0.000 0.869 199 R HN 0.369 nan 8.270 nan 0.000 0.452 200 T N 0.632 115.231 114.554 0.076 0.000 2.812 200 T HA -0.103 4.249 4.350 0.004 0.000 0.264 200 T C 1.698 176.447 174.700 0.083 0.000 1.042 200 T CA 1.338 63.486 62.100 0.080 0.000 1.140 200 T CB -0.020 68.890 68.868 0.069 0.000 0.870 200 T HN 0.118 nan 8.240 nan 0.000 0.445 201 K N 0.882 121.319 120.400 0.061 0.000 2.155 201 K HA 0.072 4.395 4.320 0.004 0.000 0.203 201 K C 2.012 178.702 176.600 0.150 0.000 1.052 201 K CA 0.802 57.151 56.287 0.103 0.000 0.948 201 K CB -0.406 32.138 32.500 0.073 0.000 0.728 201 K HN 0.180 nan 8.250 nan 0.000 0.448 202 I N 1.192 121.767 120.570 0.008 0.000 2.113 202 I HA -0.226 3.946 4.170 0.004 0.000 0.238 202 I C 2.187 178.364 176.117 0.100 0.000 1.070 202 I CA 1.558 62.864 61.300 0.011 0.000 1.332 202 I CB -1.069 36.938 38.000 0.011 0.000 1.044 202 I HN 0.343 nan 8.210 nan 0.000 0.402 203 E N 1.374 121.666 120.200 0.153 0.000 2.187 203 E HA -0.258 4.095 4.350 0.004 0.000 0.199 203 E C 1.965 178.628 176.600 0.105 0.000 1.004 203 E CA 1.707 58.186 56.400 0.131 0.000 0.813 203 E CB -0.094 29.694 29.700 0.147 0.000 0.736 203 E HN 0.501 nan 8.360 nan 0.000 0.468 204 E N -0.006 120.292 120.200 0.163 0.000 2.072 204 E HA -0.135 4.218 4.350 0.004 0.000 0.191 204 E C 2.229 179.016 176.600 0.311 0.000 0.985 204 E CA 0.858 57.401 56.400 0.238 0.000 0.801 204 E CB -0.238 29.622 29.700 0.267 0.000 0.750 204 E HN 0.328 nan 8.360 nan 0.000 0.452 205 L N 1.082 122.399 121.223 0.156 0.000 2.042 205 L HA -0.232 4.111 4.340 0.004 0.000 0.210 205 L C 2.533 179.355 176.870 -0.080 0.000 1.076 205 L CA 1.307 55.913 54.840 -0.390 0.000 0.749 205 L CB -0.122 41.447 42.059 -0.816 0.000 0.893 205 L HN 0.119 nan 8.230 nan 0.000 0.432 206 R N -0.502 119.970 120.500 -0.047 0.000 2.122 206 R HA -0.274 4.069 4.340 0.004 0.000 0.236 206 R C 2.138 178.448 176.300 0.016 0.000 1.129 206 R CA 2.270 58.339 56.100 -0.051 0.000 0.925 206 R CB -0.421 29.817 30.300 -0.103 0.000 0.850 206 R HN 0.366 nan 8.270 nan 0.000 0.431 207 Q N -0.729 119.100 119.800 0.049 0.000 2.291 207 Q HA -0.162 4.181 4.340 0.004 0.000 0.206 207 Q C 1.794 177.848 176.000 0.090 0.000 0.976 207 Q CA 1.229 57.062 55.803 0.050 0.000 0.875 207 Q CB -0.336 28.432 28.738 0.050 0.000 0.927 207 Q HN 0.460 nan 8.270 nan 0.000 0.450 208 H N -0.473 118.644 119.070 0.078 0.000 2.547 208 H HA 0.077 4.636 4.556 0.004 0.000 0.272 208 H C 1.241 176.705 175.328 0.227 0.000 0.989 208 H CA 0.679 56.820 56.048 0.155 0.000 1.214 208 H CB 0.289 30.221 29.762 0.283 0.000 1.389 208 H HN 0.262 nan 8.280 nan 0.000 0.577 209 L N -0.316 121.046 121.223 0.232 0.000 2.221 209 L HA -0.065 4.278 4.340 0.004 0.000 0.202 209 L C 2.457 179.402 176.870 0.125 0.000 1.074 209 L CA -0.011 54.952 54.840 0.205 0.000 0.795 209 L CB -0.125 41.982 42.059 0.081 0.000 0.960 209 L HN 0.173 nan 8.230 nan 0.000 0.458 210 L N 0.317 121.566 121.223 0.043 0.000 2.079 210 L HA -0.211 4.132 4.340 0.004 0.000 0.210 210 L C 2.573 179.429 176.870 -0.023 0.000 1.081 210 L CA 1.554 56.397 54.840 0.004 0.000 0.752 210 L CB -1.114 40.931 42.059 -0.023 0.000 0.896 210 L HN 0.287 nan 8.230 nan 0.000 0.433 211 R N -1.184 119.261 120.500 -0.091 0.000 2.316 211 R HA -0.212 4.131 4.340 0.004 0.000 0.232 211 R C 1.728 177.805 176.300 -0.371 0.000 1.137 211 R CA 1.207 57.132 56.100 -0.293 0.000 1.012 211 R CB -0.058 29.937 30.300 -0.508 0.000 0.859 211 R HN 0.392 nan 8.270 nan 0.000 0.474 212 W N -2.002 119.251 121.300 -0.078 0.000 2.782 212 W HA 0.460 5.123 4.660 0.004 0.000 0.268 212 W C 0.282 176.800 176.519 -0.001 0.000 1.043 212 W CA 0.683 58.002 57.345 -0.043 0.000 1.387 212 W CB 0.746 30.179 29.460 -0.045 0.000 0.904 212 W HN 0.125 nan 8.180 nan 0.000 0.625 226 P HA 0.299 nan 4.420 nan 0.000 0.276 226 P C -0.734 176.419 177.300 -0.246 0.000 1.252 226 P CA -0.327 62.606 63.100 -0.278 0.000 0.802 226 P CB 0.798 32.391 31.700 -0.178 0.000 1.035 227 F N 0.442 120.321 119.950 -0.117 0.000 2.445 227 F HA 0.244 4.774 4.527 0.004 0.000 0.359 227 F C 1.096 176.791 175.800 -0.174 0.000 1.101 227 F CA -0.103 57.830 58.000 -0.112 0.000 1.177 227 F CB -0.068 38.899 39.000 -0.056 0.000 1.110 227 F HN 0.058 nan 8.300 nan 0.000 0.522 228 L N 2.736 123.920 121.223 -0.064 0.000 2.454 228 L HA 0.229 4.571 4.340 0.004 0.000 0.256 228 L C -0.227 176.531 176.870 -0.187 0.000 1.136 228 L CA -0.701 53.911 54.840 -0.379 0.000 0.804 228 L CB 0.595 42.205 42.059 -0.749 0.000 1.181 228 L HN 0.753 nan 8.230 nan 0.000 0.469 229 W N 3.610 124.903 121.300 -0.012 0.000 6.111 229 W HA -0.266 4.396 4.660 0.004 0.000 0.409 229 W C 0.764 177.291 176.519 0.013 0.000 1.586 229 W CA -0.394 56.957 57.345 0.009 0.000 1.027 229 W CB -1.299 28.191 29.460 0.050 0.000 2.784 229 W HN 0.650 nan 8.180 nan 0.000 1.485 230 M N -1.386 118.308 119.600 0.157 0.000 2.871 230 M HA -0.269 4.214 4.480 0.004 0.000 0.174 230 M C 1.463 177.687 176.300 -0.127 0.000 0.655 230 M CA 2.657 57.941 55.300 -0.026 0.000 0.654 230 M CB -2.067 30.459 32.600 -0.124 0.000 2.369 230 M HN 1.117 nan 8.290 nan 0.000 0.306 231 G N -1.776 107.009 108.800 -0.025 0.000 2.162 231 G HA2 -0.313 3.650 3.960 0.004 0.000 0.260 231 G HA3 -0.313 3.650 3.960 0.004 0.000 0.260 231 G C 0.099 174.842 174.900 -0.262 0.000 0.976 231 G CA 0.345 45.197 45.100 -0.414 0.000 0.655 231 G HN 0.625 nan 8.290 nan 0.000 0.533 232 Y N 0.977 121.206 120.300 -0.119 0.000 2.432 232 Y HA 0.476 5.029 4.550 0.004 0.000 0.322 232 Y C 0.824 176.703 175.900 -0.036 0.000 1.246 232 Y CA -1.032 57.030 58.100 -0.063 0.000 1.268 232 Y CB 0.864 39.328 38.460 0.008 0.000 1.276 232 Y HN 0.237 nan 8.280 nan 0.000 0.499 233 E N 1.787 121.997 120.200 0.017 0.000 2.214 233 E HA 0.340 4.693 4.350 0.004 0.000 0.274 233 E C -1.500 174.880 176.600 -0.366 0.000 0.977 233 E CA -0.847 55.450 56.400 -0.172 0.000 0.827 233 E CB 2.204 31.715 29.700 -0.314 0.000 1.130 233 E HN 0.321 nan 8.360 nan 0.000 0.394 234 L N 1.838 122.926 121.223 -0.225 0.000 2.379 234 L HA 0.203 4.546 4.340 0.004 0.000 0.269 234 L C 0.318 176.919 176.870 -0.447 0.000 1.084 234 L CA -0.227 54.538 54.840 -0.125 0.000 0.802 234 L CB 0.415 42.582 42.059 0.180 0.000 1.175 234 L HN 0.458 nan 8.230 nan 0.000 0.448 235 H N 2.616 121.657 119.070 -0.048 0.000 2.380 235 H HA 0.196 4.755 4.556 0.004 0.000 0.231 235 H C -1.861 173.097 175.328 -0.615 0.000 1.415 235 H CA -1.503 54.404 56.048 -0.235 0.000 1.433 235 H CB 0.717 30.405 29.762 -0.124 0.000 1.544 235 H HN 0.429 nan 8.280 nan 0.000 0.503 236 P HA -0.228 nan 4.420 nan 0.000 0.216 236 P C 1.249 177.888 177.300 -1.101 0.000 1.154 236 P CA 1.234 63.053 63.100 -2.134 0.000 0.865 236 P CB 0.735 31.589 31.700 -1.411 0.000 0.789 237 D N 0.238 120.312 120.400 -0.544 0.000 2.158 237 D HA -0.151 4.492 4.640 0.004 0.000 0.197 237 D C 1.704 177.909 176.300 -0.159 0.000 0.995 237 D CA 1.187 55.025 54.000 -0.270 0.000 0.846 237 D CB -0.383 40.309 40.800 -0.181 0.000 0.941 237 D HN 0.233 nan 8.370 nan 0.000 0.456 238 K N -0.541 119.772 120.400 -0.144 0.000 2.525 238 K HA -0.036 4.287 4.320 0.004 0.000 0.192 238 K C -0.061 176.645 176.600 0.177 0.000 1.029 238 K CA -0.254 56.040 56.287 0.011 0.000 1.029 238 K CB 0.118 32.639 32.500 0.035 0.000 0.814 238 K HN 0.175 nan 8.250 nan 0.000 0.503 239 W N 2.511 123.830 121.300 0.032 0.000 2.251 239 W HA 0.036 4.699 4.660 0.005 0.000 0.327 239 W C 0.407 176.949 176.519 0.038 0.000 1.361 239 W CA -0.380 56.989 57.345 0.040 0.000 1.234 239 W CB -0.108 29.368 29.460 0.026 0.000 1.212 239 W HN -0.161 nan 8.180 nan 0.000 0.557 240 T N 2.444 117.166 114.554 0.279 0.000 2.867 240 T HA 0.442 4.795 4.350 0.004 0.000 0.282 240 T C -0.415 174.361 174.700 0.128 0.000 1.000 240 T CA -0.720 61.477 62.100 0.162 0.000 1.042 240 T CB 1.922 70.862 68.868 0.119 0.000 0.973 240 T HN 0.022 nan 8.240 nan 0.000 0.465 241 V N 3.849 123.829 119.914 0.110 0.000 2.294 241 V HA 0.216 4.339 4.120 0.004 0.000 0.272 241 V C 0.347 176.489 176.094 0.080 0.000 1.027 241 V CA -0.700 61.659 62.300 0.099 0.000 0.823 241 V CB 1.143 33.038 31.823 0.120 0.000 1.030 241 V HN 0.768 nan 8.190 nan 0.000 0.457 242 Q N 7.459 127.288 119.800 0.049 0.000 2.283 242 Q HA 0.156 4.498 4.340 0.004 0.000 0.269 242 Q C -2.046 174.018 176.000 0.107 0.000 1.187 242 Q CA -0.927 54.910 55.803 0.057 0.000 0.922 242 Q CB 1.140 29.885 28.738 0.012 0.000 1.323 242 Q HN 0.506 nan 8.270 nan 0.000 0.432 243 P HA 0.223 nan 4.420 nan 0.000 0.277 243 P C 0.101 177.481 177.300 0.133 0.000 1.271 243 P CA -0.440 62.731 63.100 0.119 0.000 0.795 243 P CB 1.038 32.779 31.700 0.068 0.000 1.101 244 I N 0.018 120.663 120.570 0.126 0.000 2.696 244 I HA 0.171 4.344 4.170 0.004 0.000 0.284 244 I C 0.655 176.813 176.117 0.069 0.000 1.129 244 I CA -0.409 60.972 61.300 0.134 0.000 1.410 244 I CB 0.918 38.991 38.000 0.122 0.000 1.399 244 I HN 0.148 nan 8.210 nan 0.000 0.579 245 V N 4.566 124.531 119.914 0.086 0.000 2.876 245 V HA 0.645 4.768 4.120 0.004 0.000 0.312 245 V C -0.784 175.352 176.094 0.071 0.000 1.085 245 V CA -0.869 61.468 62.300 0.062 0.000 0.945 245 V CB 1.939 33.800 31.823 0.064 0.000 1.017 245 V HN 0.545 nan 8.190 nan 0.000 0.428 246 L N 3.139 124.401 121.223 0.066 0.000 2.334 246 L HA 0.637 4.980 4.340 0.004 0.000 0.276 246 L C -2.406 174.533 176.870 0.116 0.000 1.014 246 L CA -1.765 53.135 54.840 0.100 0.000 0.815 246 L CB 2.118 44.236 42.059 0.099 0.000 1.268 246 L HN 0.471 nan 8.230 nan 0.000 0.428 247 P HA 0.066 nan 4.420 nan 0.000 0.264 247 P C -0.838 176.525 177.300 0.105 0.000 1.236 247 P CA 0.000 63.130 63.100 0.049 0.000 0.811 247 P CB 0.307 31.979 31.700 -0.048 0.000 0.840 248 E N 3.806 124.051 120.200 0.075 0.000 2.200 248 E HA 0.308 4.661 4.350 0.004 0.000 0.283 248 E C -0.278 176.320 176.600 -0.003 0.000 1.015 248 E CA -0.620 55.865 56.400 0.140 0.000 0.819 248 E CB 0.433 30.193 29.700 0.100 0.000 1.081 248 E HN 0.321 nan 8.360 nan 0.000 0.397 249 K N 2.518 122.900 120.400 -0.029 0.000 2.556 249 K HA 0.351 4.674 4.320 0.004 0.000 0.274 249 K C -0.450 176.084 176.600 -0.110 0.000 0.966 249 K CA -0.922 55.226 56.287 -0.231 0.000 0.865 249 K CB 1.229 33.375 32.500 -0.590 0.000 1.444 249 K HN 0.108 nan 8.250 nan 0.000 0.433 250 D N 1.297 121.637 120.400 -0.099 0.000 2.174 250 D HA -0.126 4.517 4.640 0.004 0.000 0.215 250 D C 0.198 176.527 176.300 0.048 0.000 1.021 250 D CA 1.854 55.849 54.000 -0.008 0.000 0.910 250 D CB -0.267 40.514 40.800 -0.031 0.000 1.142 250 D HN 0.645 nan 8.370 nan 0.000 0.473 251 S N -1.058 114.629 115.700 -0.022 0.000 2.578 251 S HA 0.467 4.940 4.470 0.004 0.000 0.283 251 S C -0.871 173.700 174.600 -0.049 0.000 1.195 251 S CA -0.803 57.433 58.200 0.060 0.000 1.050 251 S CB 0.970 64.189 63.200 0.030 0.000 1.012 251 S HN 0.225 nan 8.310 nan 0.000 0.511 252 W N 1.540 122.838 121.300 -0.003 0.000 2.417 252 W HA 0.496 5.159 4.660 0.005 0.000 0.315 252 W C 0.730 177.249 176.519 -0.001 0.000 1.045 252 W CA -0.519 56.825 57.345 -0.002 0.000 1.221 252 W CB 1.472 30.930 29.460 -0.002 0.000 1.309 252 W HN 0.887 nan 8.180 nan 0.000 0.453 253 T N -1.431 113.207 114.554 0.140 0.000 2.862 253 T HA 0.307 4.660 4.350 0.004 0.000 0.276 253 T C 0.943 175.716 174.700 0.123 0.000 0.974 253 T CA -0.682 61.477 62.100 0.098 0.000 0.966 253 T CB 1.140 70.029 68.868 0.034 0.000 1.072 253 T HN 0.172 nan 8.240 nan 0.000 0.538 254 V N 1.635 121.599 119.914 0.083 0.000 2.287 254 V HA -0.216 3.906 4.120 0.004 0.000 0.248 254 V C 2.849 178.991 176.094 0.079 0.000 1.053 254 V CA 2.416 64.761 62.300 0.076 0.000 1.027 254 V CB -1.359 30.493 31.823 0.048 0.000 0.646 254 V HN 1.017 nan 8.190 nan 0.000 0.447 255 N N -0.083 118.653 118.700 0.059 0.000 2.043 255 N HA -0.255 4.488 4.740 0.004 0.000 0.193 255 N C 1.623 177.178 175.510 0.075 0.000 1.037 255 N CA 1.783 54.863 53.050 0.050 0.000 0.851 255 N CB -0.130 38.371 38.487 0.023 0.000 1.027 255 N HN 0.471 nan 8.380 nan 0.000 0.422 256 D N 1.003 121.450 120.400 0.078 0.000 2.154 256 D HA -0.198 4.445 4.640 0.004 0.000 0.190 256 D C 2.055 178.507 176.300 0.252 0.000 1.003 256 D CA 1.191 55.253 54.000 0.102 0.000 0.849 256 D CB -0.464 40.369 40.800 0.054 0.000 0.942 256 D HN 0.438 nan 8.370 nan 0.000 0.446 257 I N 0.768 121.516 120.570 0.295 0.000 2.179 257 I HA -0.283 3.890 4.170 0.004 0.000 0.242 257 I C 2.577 178.783 176.117 0.149 0.000 1.088 257 I CA 1.035 62.483 61.300 0.247 0.000 1.357 257 I CB -0.324 37.773 38.000 0.161 0.000 1.051 257 I HN 0.031 nan 8.210 nan 0.000 0.409 258 Q N 0.874 120.743 119.800 0.115 0.000 2.077 258 Q HA -0.261 4.081 4.340 0.004 0.000 0.206 258 Q C 2.249 178.313 176.000 0.107 0.000 0.989 258 Q CA 1.710 57.566 55.803 0.089 0.000 0.853 258 Q CB -0.178 28.602 28.738 0.069 0.000 0.907 258 Q HN 0.490 nan 8.270 nan 0.000 0.418 259 K N 0.321 120.791 120.400 0.117 0.000 2.025 259 K HA -0.154 4.168 4.320 0.004 0.000 0.207 259 K C 2.099 178.797 176.600 0.163 0.000 1.049 259 K CA 0.928 57.296 56.287 0.134 0.000 0.933 259 K CB -0.271 32.292 32.500 0.104 0.000 0.714 259 K HN 0.053 nan 8.250 nan 0.000 0.438 260 L N 1.206 122.540 121.223 0.185 0.000 2.013 260 L HA -0.220 4.123 4.340 0.004 0.000 0.212 260 L C 2.049 178.983 176.870 0.106 0.000 1.073 260 L CA 1.637 56.590 54.840 0.188 0.000 0.753 260 L CB -0.462 41.761 42.059 0.273 0.000 0.890 260 L HN -0.060 nan 8.230 nan 0.000 0.432 261 V N -0.053 119.911 119.914 0.084 0.000 2.407 261 V HA -0.196 3.927 4.120 0.004 0.000 0.248 261 V C 2.524 178.652 176.094 0.057 0.000 1.055 261 V CA 1.681 64.007 62.300 0.043 0.000 1.049 261 V CB -1.358 30.486 31.823 0.035 0.000 0.662 261 V HN 0.675 nan 8.190 nan 0.000 0.455 262 G N -0.476 108.390 108.800 0.111 0.000 2.484 262 G HA2 -0.334 3.629 3.960 0.004 0.000 0.215 262 G HA3 -0.334 3.629 3.960 0.004 0.000 0.215 262 G C 1.595 176.566 174.900 0.117 0.000 1.219 262 G CA 1.128 46.331 45.100 0.170 0.000 0.791 262 G HN 0.457 nan 8.290 nan 0.000 0.550 263 K N -0.173 120.317 120.400 0.149 0.000 2.089 263 K HA -0.086 4.236 4.320 0.004 0.000 0.210 263 K C 2.575 179.115 176.600 -0.100 0.000 1.048 263 K CA 1.271 57.509 56.287 -0.081 0.000 0.926 263 K CB -0.300 32.269 32.500 0.116 0.000 0.714 263 K HN 0.350 nan 8.250 nan 0.000 0.448 264 L N 0.332 121.533 121.223 -0.038 0.000 1.976 264 L HA -0.221 4.122 4.340 0.004 0.000 0.209 264 L C 2.328 179.119 176.870 -0.132 0.000 1.071 264 L CA 1.668 56.461 54.840 -0.080 0.000 0.746 264 L CB -0.660 41.364 42.059 -0.058 0.000 0.890 264 L HN 0.343 nan 8.230 nan 0.000 0.432 265 N N -0.638 118.008 118.700 -0.090 0.000 2.096 265 N HA -0.306 4.437 4.740 0.004 0.000 0.195 265 N C 1.532 176.941 175.510 -0.168 0.000 1.017 265 N CA 2.100 55.092 53.050 -0.097 0.000 0.870 265 N CB -0.276 38.194 38.487 -0.028 0.000 1.024 265 N HN 0.418 nan 8.380 nan 0.000 0.434 266 W N 1.031 122.039 121.300 -0.487 0.000 2.381 266 W HA 0.025 4.688 4.660 0.006 0.000 0.323 266 W C 2.340 178.528 176.519 -0.552 0.000 1.194 266 W CA 2.172 59.091 57.345 -0.709 0.000 1.296 266 W CB -1.142 27.365 29.460 -1.589 0.000 1.175 266 W HN 0.086 nan 8.180 nan 0.000 0.465 267 A N 0.800 123.055 122.820 -0.942 0.000 2.042 267 A HA -0.330 3.992 4.320 0.004 0.000 0.222 267 A C 2.137 179.344 177.584 -0.629 0.000 1.167 267 A CA 3.209 54.592 52.037 -1.091 0.000 0.649 267 A CB -1.704 16.976 19.000 -0.534 0.000 0.809 267 A HN 0.583 nan 8.150 nan 0.000 0.457 268 S N 0.606 116.042 115.700 -0.441 0.000 2.400 268 S HA -0.320 4.152 4.470 0.004 0.000 0.232 268 S C 1.986 176.379 174.600 -0.345 0.000 1.025 268 S CA 1.467 59.489 58.200 -0.296 0.000 0.993 268 S CB -0.781 62.289 63.200 -0.217 0.000 0.808 268 S HN 0.863 nan 8.310 nan 0.000 0.478 269 Q N 0.734 120.235 119.800 -0.499 0.000 2.226 269 Q HA -0.033 4.310 4.340 0.004 0.000 0.204 269 Q C 2.130 177.833 176.000 -0.495 0.000 0.975 269 Q CA 1.424 56.923 55.803 -0.506 0.000 0.866 269 Q CB -0.573 27.743 28.738 -0.703 0.000 0.915 269 Q HN 0.641 nan 8.270 nan 0.000 0.440 270 I N -0.499 119.728 120.570 -0.571 0.000 2.260 270 I HA -0.102 4.070 4.170 0.004 0.000 0.237 270 I C 0.380 176.179 176.117 -0.530 0.000 1.075 270 I CA 0.496 61.463 61.300 -0.555 0.000 1.376 270 I CB 0.101 37.696 38.000 -0.675 0.000 1.107 270 I HN 0.060 nan 8.210 nan 0.000 0.420 271 Y N 2.601 122.714 120.300 -0.311 0.000 2.700 271 Y HA 0.239 4.792 4.550 0.004 0.000 0.333 271 Y C -1.593 174.173 175.900 -0.223 0.000 1.036 271 Y CA -2.384 55.570 58.100 -0.242 0.000 1.287 271 Y CB -0.177 38.143 38.460 -0.234 0.000 1.132 271 Y HN 0.105 nan 8.280 nan 0.000 0.510 272 P HA -0.091 nan 4.420 nan 0.000 0.239 272 P C 1.284 178.544 177.300 -0.066 0.000 1.184 272 P CA 0.900 63.941 63.100 -0.097 0.000 0.760 272 P CB 0.278 31.917 31.700 -0.102 0.000 0.884 273 G N -0.054 108.722 108.800 -0.039 0.000 2.848 273 G HA2 0.014 3.977 3.960 0.004 0.000 0.208 273 G HA3 0.014 3.977 3.960 0.004 0.000 0.208 273 G C 0.695 175.559 174.900 -0.060 0.000 1.152 273 G CA -0.238 44.836 45.100 -0.043 0.000 0.789 273 G HN 0.263 nan 8.290 nan 0.000 0.531 274 I N 1.394 121.920 120.570 -0.072 0.000 2.396 274 I HA 0.164 4.336 4.170 0.004 0.000 0.289 274 I C -0.028 176.039 176.117 -0.084 0.000 1.056 274 I CA 0.041 61.287 61.300 -0.091 0.000 1.365 274 I CB 0.972 38.903 38.000 -0.114 0.000 1.407 274 I HN -0.049 nan 8.210 nan 0.000 0.509 275 K N 5.414 125.767 120.400 -0.079 0.000 2.164 275 K HA 0.360 4.683 4.320 0.004 0.000 0.258 275 K C 0.196 176.752 176.600 -0.073 0.000 0.951 275 K CA -0.508 55.737 56.287 -0.070 0.000 0.844 275 K CB 3.064 35.526 32.500 -0.062 0.000 1.099 275 K HN 0.366 nan 8.250 nan 0.000 0.435 276 V N 3.097 122.971 119.914 -0.065 0.000 3.484 276 V HA -0.057 4.066 4.120 0.004 0.000 0.252 276 V C 2.136 178.197 176.094 -0.055 0.000 1.282 276 V CA 0.681 62.944 62.300 -0.062 0.000 1.104 276 V CB -0.056 31.735 31.823 -0.053 0.000 0.868 276 V HN 0.892 nan 8.190 nan 0.000 0.457 277 R N 0.365 120.835 120.500 -0.049 0.000 2.307 277 R HA -0.360 3.983 4.340 0.004 0.000 0.224 277 R C 2.101 178.373 176.300 -0.047 0.000 1.106 277 R CA 3.061 59.135 56.100 -0.043 0.000 0.840 277 R CB -0.710 29.565 30.300 -0.042 0.000 0.952 277 R HN 0.479 nan 8.270 nan 0.000 0.401 278 Q N 0.122 119.889 119.800 -0.055 0.000 2.268 278 Q HA -0.185 4.158 4.340 0.004 0.000 0.210 278 Q C 2.275 178.231 176.000 -0.072 0.000 0.988 278 Q CA 1.804 57.570 55.803 -0.062 0.000 0.883 278 Q CB -0.229 28.466 28.738 -0.072 0.000 0.911 278 Q HN 0.567 nan 8.270 nan 0.000 0.430 279 L N -1.070 120.106 121.223 -0.080 0.000 2.095 279 L HA -0.114 4.228 4.340 0.004 0.000 0.204 279 L C 2.537 179.376 176.870 -0.051 0.000 1.080 279 L CA 0.518 55.306 54.840 -0.087 0.000 0.759 279 L CB -0.340 41.659 42.059 -0.099 0.000 0.914 279 L HN 0.184 nan 8.230 nan 0.000 0.439 280 C N 0.099 119.376 119.300 -0.039 0.000 2.419 280 C HA -0.133 4.329 4.460 0.004 0.000 0.283 280 C C 2.703 177.682 174.990 -0.019 0.000 1.373 280 C CA 0.739 59.744 59.018 -0.021 0.000 1.781 280 C CB -0.818 26.911 27.740 -0.019 0.000 1.886 280 C HN 0.391 nan 8.230 nan 0.000 0.520 281 K N 0.444 120.827 120.400 -0.028 0.000 2.155 281 K HA 0.001 4.324 4.320 0.004 0.000 0.203 281 K C 1.635 178.223 176.600 -0.020 0.000 1.052 281 K CA 0.967 57.240 56.287 -0.024 0.000 0.948 281 K CB -0.177 32.306 32.500 -0.029 0.000 0.728 281 K HN 0.513 nan 8.250 nan 0.000 0.448 282 L N 0.466 121.673 121.223 -0.026 0.000 2.376 282 L HA -0.099 4.244 4.340 0.004 0.000 0.219 282 L C 1.022 177.891 176.870 -0.001 0.000 1.133 282 L CA 0.335 55.164 54.840 -0.017 0.000 0.816 282 L CB -0.036 42.006 42.059 -0.029 0.000 0.933 282 L HN 0.062 nan 8.230 nan 0.000 0.449 283 L N 0.138 121.361 121.223 -0.000 0.000 3.034 283 L HA 0.226 4.569 4.340 0.004 0.000 0.245 283 L C 0.352 177.226 176.870 0.007 0.000 1.295 283 L CA 0.430 55.276 54.840 0.010 0.000 1.068 283 L CB -0.175 41.893 42.059 0.015 0.000 1.426 283 L HN 0.000 nan 8.230 nan 0.000 0.531 284 R N 0.052 120.554 120.500 0.003 0.000 2.294 284 R HA 0.681 5.024 4.340 0.004 0.000 0.319 284 R C 0.041 176.343 176.300 0.005 0.000 0.984 284 R CA -0.189 55.913 56.100 0.002 0.000 0.861 284 R CB 1.362 31.660 30.300 -0.002 0.000 1.104 284 R HN 0.262 nan 8.270 nan 0.000 0.451 285 G N 1.539 110.342 108.800 0.006 0.000 3.355 285 G HA2 -0.221 3.741 3.960 0.004 0.000 0.686 285 G HA3 -0.221 3.741 3.960 0.004 0.000 0.686 285 G C -0.064 174.841 174.900 0.009 0.000 1.097 285 G CA -0.690 44.414 45.100 0.007 0.000 0.881 285 G HN 0.594 nan 8.290 nan 0.000 0.550 286 T N 0.645 115.205 114.554 0.009 0.000 3.738 286 T HA 0.341 4.693 4.350 0.004 0.000 0.231 286 T C 0.810 175.517 174.700 0.011 0.000 0.967 286 T CA 0.483 62.590 62.100 0.010 0.000 1.227 286 T CB -0.066 68.808 68.868 0.009 0.000 1.136 286 T HN 0.680 nan 8.240 nan 0.000 0.807 287 K N 1.272 121.680 120.400 0.013 0.000 2.098 287 K HA 0.634 4.956 4.320 0.004 0.000 0.244 287 K C 0.491 177.100 176.600 0.015 0.000 1.014 287 K CA -0.933 55.362 56.287 0.014 0.000 0.917 287 K CB 0.819 33.329 32.500 0.017 0.000 1.072 287 K HN 0.549 nan 8.250 nan 0.000 0.477 288 A N 1.492 124.320 122.820 0.014 0.000 2.401 288 A HA 0.074 4.397 4.320 0.004 0.000 0.259 288 A C 1.098 178.692 177.584 0.016 0.000 1.103 288 A CA -0.391 51.654 52.037 0.013 0.000 0.789 288 A CB 0.147 19.153 19.000 0.010 0.000 1.035 288 A HN 0.683 nan 8.150 nan 0.000 0.491 289 L N 2.821 124.053 121.223 0.015 0.000 1.991 289 L HA -0.262 4.081 4.340 0.004 0.000 0.221 289 L C 3.028 179.909 176.870 0.018 0.000 1.079 289 L CA 3.123 57.973 54.840 0.017 0.000 0.778 289 L CB -1.049 41.017 42.059 0.011 0.000 0.893 289 L HN 0.958 nan 8.230 nan 0.000 0.437 290 T N -3.232 111.328 114.554 0.011 0.000 2.977 290 T HA -0.170 4.183 4.350 0.004 0.000 0.271 290 T C 0.938 175.647 174.700 0.015 0.000 1.105 290 T CA 0.250 62.355 62.100 0.009 0.000 1.116 290 T CB -0.658 68.211 68.868 0.002 0.000 0.878 290 T HN 0.442 nan 8.240 nan 0.000 0.509 291 E N 1.594 121.806 120.200 0.019 0.000 2.558 291 E HA 0.146 4.499 4.350 0.004 0.000 0.255 291 E C -0.699 175.922 176.600 0.036 0.000 0.968 291 E CA -0.391 56.023 56.400 0.024 0.000 0.939 291 E CB 0.479 30.193 29.700 0.023 0.000 0.921 291 E HN 0.201 nan 8.360 nan 0.000 0.477 292 V N 6.449 126.385 119.914 0.037 0.000 2.555 292 V HA 0.112 4.234 4.120 0.004 0.000 0.286 292 V C 0.377 176.510 176.094 0.066 0.000 1.044 292 V CA -0.266 62.068 62.300 0.057 0.000 1.026 292 V CB 0.844 32.696 31.823 0.048 0.000 0.981 292 V HN 0.554 nan 8.190 nan 0.000 0.480 293 I N 6.523 127.149 120.570 0.095 0.000 2.355 293 I HA 0.440 4.612 4.170 0.004 0.000 0.288 293 I C -2.436 173.731 176.117 0.085 0.000 0.999 293 I CA -2.510 58.836 61.300 0.076 0.000 1.163 293 I CB 1.569 39.609 38.000 0.067 0.000 1.316 293 I HN 0.423 nan 8.210 nan 0.000 0.454 294 P HA 0.319 nan 4.420 nan 0.000 0.278 294 P C -0.840 176.455 177.300 -0.009 0.000 1.238 294 P CA -0.530 62.594 63.100 0.039 0.000 0.794 294 P CB 0.713 32.430 31.700 0.028 0.000 0.955 295 L N 1.863 123.057 121.223 -0.047 0.000 2.290 295 L HA 0.336 4.679 4.340 0.004 0.000 0.284 295 L C 1.056 177.878 176.870 -0.079 0.000 1.078 295 L CA -0.061 54.713 54.840 -0.111 0.000 0.815 295 L CB -0.250 41.675 42.059 -0.222 0.000 1.162 295 L HN 0.363 nan 8.230 nan 0.000 0.435 296 T N -1.565 112.945 114.554 -0.074 0.000 2.901 296 T HA 0.098 4.451 4.350 0.004 0.000 0.301 296 T C 1.091 175.752 174.700 -0.065 0.000 1.012 296 T CA -0.623 61.444 62.100 -0.056 0.000 1.135 296 T CB 0.851 69.689 68.868 -0.049 0.000 0.936 296 T HN 0.619 nan 8.240 nan 0.000 0.539 297 E N 1.979 122.149 120.200 -0.050 0.000 2.136 297 E HA -0.253 4.100 4.350 0.004 0.000 0.202 297 E C 1.945 178.510 176.600 -0.058 0.000 1.019 297 E CA 2.198 58.568 56.400 -0.050 0.000 0.819 297 E CB -0.064 29.615 29.700 -0.036 0.000 0.739 297 E HN 0.924 nan 8.360 nan 0.000 0.458 298 E N 0.185 120.353 120.200 -0.054 0.000 2.085 298 E HA -0.179 4.174 4.350 0.004 0.000 0.194 298 E C 2.082 178.639 176.600 -0.073 0.000 0.994 298 E CA 1.246 57.612 56.400 -0.056 0.000 0.801 298 E CB -0.216 29.455 29.700 -0.048 0.000 0.743 298 E HN 0.233 nan 8.360 nan 0.000 0.453 299 A N 1.609 124.376 122.820 -0.089 0.000 1.930 299 A HA -0.147 4.175 4.320 0.004 0.000 0.215 299 A C 2.118 179.614 177.584 -0.147 0.000 1.176 299 A CA 0.809 52.774 52.037 -0.120 0.000 0.632 299 A CB -0.183 18.735 19.000 -0.137 0.000 0.819 299 A HN 0.036 nan 8.150 nan 0.000 0.445 300 E N 0.387 120.505 120.200 -0.137 0.000 2.070 300 E HA -0.193 4.160 4.350 0.004 0.000 0.197 300 E C 1.989 178.523 176.600 -0.111 0.000 1.004 300 E CA 1.416 57.733 56.400 -0.138 0.000 0.805 300 E CB -0.343 29.298 29.700 -0.098 0.000 0.744 300 E HN 0.698 nan 8.360 nan 0.000 0.451 301 L N 0.192 121.363 121.223 -0.086 0.000 2.109 301 L HA -0.083 4.259 4.340 0.004 0.000 0.207 301 L C 2.622 179.446 176.870 -0.077 0.000 1.086 301 L CA 0.993 55.791 54.840 -0.070 0.000 0.760 301 L CB -0.500 41.526 42.059 -0.055 0.000 0.910 301 L HN 0.132 nan 8.230 nan 0.000 0.437 302 E N 1.073 121.221 120.200 -0.088 0.000 2.085 302 E HA -0.255 4.098 4.350 0.004 0.000 0.194 302 E C 2.355 178.894 176.600 -0.102 0.000 0.994 302 E CA 1.166 57.513 56.400 -0.089 0.000 0.801 302 E CB 0.013 29.657 29.700 -0.093 0.000 0.743 302 E HN 0.455 nan 8.360 nan 0.000 0.453 303 L N 0.385 121.532 121.223 -0.127 0.000 1.976 303 L HA -0.159 4.183 4.340 0.004 0.000 0.209 303 L C 2.581 179.393 176.870 -0.098 0.000 1.071 303 L CA 1.557 56.316 54.840 -0.135 0.000 0.746 303 L CB -0.599 41.337 42.059 -0.204 0.000 0.890 303 L HN 0.287 nan 8.230 nan 0.000 0.432 304 A N -0.525 122.244 122.820 -0.086 0.000 1.997 304 A HA -0.290 4.033 4.320 0.004 0.000 0.221 304 A C 2.062 179.608 177.584 -0.063 0.000 1.172 304 A CA 2.103 54.103 52.037 -0.061 0.000 0.645 304 A CB -0.568 18.402 19.000 -0.051 0.000 0.813 304 A HN 0.620 nan 8.150 nan 0.000 0.454 305 E N -0.548 119.610 120.200 -0.070 0.000 2.046 305 E HA -0.136 4.217 4.350 0.004 0.000 0.190 305 E C 1.745 178.291 176.600 -0.091 0.000 0.982 305 E CA 0.832 57.189 56.400 -0.071 0.000 0.800 305 E CB -0.186 29.474 29.700 -0.066 0.000 0.756 305 E HN 0.583 nan 8.360 nan 0.000 0.449 306 N N 0.918 119.558 118.700 -0.100 0.000 2.149 306 N HA -0.149 4.594 4.740 0.004 0.000 0.188 306 N C 1.775 177.202 175.510 -0.138 0.000 1.019 306 N CA 0.868 53.844 53.050 -0.123 0.000 0.857 306 N CB -0.179 38.241 38.487 -0.112 0.000 0.997 306 N HN 0.135 nan 8.380 nan 0.000 0.426 307 R N 0.911 121.350 120.500 -0.101 0.000 2.073 307 R HA -0.045 4.298 4.340 0.004 0.000 0.234 307 R C 1.876 178.113 176.300 -0.105 0.000 1.134 307 R CA 0.902 56.950 56.100 -0.086 0.000 0.952 307 R CB -0.012 30.259 30.300 -0.048 0.000 0.850 307 R HN 0.240 nan 8.270 nan 0.000 0.433 308 E N 0.681 120.825 120.200 -0.094 0.000 2.077 308 E HA -0.166 4.186 4.350 0.004 0.000 0.193 308 E C 2.064 178.584 176.600 -0.133 0.000 0.989 308 E CA 1.080 57.428 56.400 -0.087 0.000 0.800 308 E CB -0.155 29.508 29.700 -0.061 0.000 0.746 308 E HN 0.367 nan 8.360 nan 0.000 0.452 309 I N 0.970 121.435 120.570 -0.175 0.000 2.264 309 I HA -0.285 3.887 4.170 0.004 0.000 0.248 309 I C 2.360 178.179 176.117 -0.496 0.000 1.111 309 I CA 0.995 62.139 61.300 -0.261 0.000 1.382 309 I CB -0.288 37.563 38.000 -0.248 0.000 1.060 309 I HN 0.041 nan 8.210 nan 0.000 0.418 310 L N 0.241 121.164 121.223 -0.499 0.000 2.395 310 L HA -0.099 4.244 4.340 0.004 0.000 0.218 310 L C 2.339 179.024 176.870 -0.309 0.000 1.130 310 L CA 0.713 55.192 54.840 -0.602 0.000 0.826 310 L CB -0.510 41.318 42.059 -0.384 0.000 0.941 310 L HN 0.170 nan 8.230 nan 0.000 0.451 311 K N 0.536 120.826 120.400 -0.183 0.000 2.228 311 K HA -0.143 4.179 4.320 0.004 0.000 0.205 311 K C 0.090 176.672 176.600 -0.029 0.000 1.045 311 K CA 1.152 57.394 56.287 -0.076 0.000 0.931 311 K CB 0.014 32.486 32.500 -0.046 0.000 0.727 311 K HN 0.481 nan 8.250 nan 0.000 0.458 312 E N -0.669 119.509 120.200 -0.037 0.000 2.393 312 E HA 0.288 4.641 4.350 0.004 0.000 0.273 312 E C -2.729 173.969 176.600 0.162 0.000 0.918 312 E CA -2.506 53.934 56.400 0.067 0.000 0.773 312 E CB 1.862 31.627 29.700 0.108 0.000 1.275 312 E HN -0.203 nan 8.360 nan 0.000 0.451 313 P HA -0.054 nan 4.420 nan 0.000 0.268 313 P C -0.580 176.829 177.300 0.181 0.000 1.208 313 P CA -0.180 63.056 63.100 0.226 0.000 0.777 313 P CB 0.474 32.265 31.700 0.151 0.000 0.875 314 V N 4.450 124.330 119.914 -0.057 0.000 2.585 314 V HA -0.022 4.100 4.120 0.004 0.000 0.296 314 V C 0.558 176.579 176.094 -0.122 0.000 1.035 314 V CA 0.288 62.401 62.300 -0.313 0.000 1.084 314 V CB -0.703 30.666 31.823 -0.757 0.000 0.953 314 V HN 0.520 nan 8.190 nan 0.000 0.483 315 H N 4.402 123.436 119.070 -0.060 0.000 2.767 315 H HA 0.340 4.898 4.556 0.005 0.000 0.380 315 H C 1.363 176.592 175.328 -0.166 0.000 1.409 315 H CA 0.124 56.126 56.048 -0.077 0.000 1.463 315 H CB 0.290 30.044 29.762 -0.013 0.000 1.514 315 H HN 1.059 nan 8.280 nan 0.000 0.619 316 G N -0.174 108.561 108.800 -0.107 0.000 2.198 316 G HA2 -0.254 3.709 3.960 0.004 0.000 0.260 316 G HA3 -0.254 3.709 3.960 0.004 0.000 0.260 316 G C -0.334 174.271 174.900 -0.491 0.000 1.025 316 G CA 0.371 45.314 45.100 -0.261 0.000 0.769 316 G HN 0.433 nan 8.290 nan 0.000 0.507 317 V N 0.815 120.312 119.914 -0.695 0.000 2.293 317 V HA 0.584 4.707 4.120 0.004 0.000 0.275 317 V C -0.324 175.470 176.094 -0.501 0.000 1.021 317 V CA -1.054 60.993 62.300 -0.421 0.000 0.815 317 V CB 0.319 32.040 31.823 -0.170 0.000 1.025 317 V HN 0.266 nan 8.190 nan 0.000 0.448 318 Y N 2.519 122.876 120.300 0.096 0.000 2.487 318 Y HA 0.506 5.059 4.550 0.005 0.000 0.337 318 Y C -0.176 175.805 175.900 0.135 0.000 1.076 318 Y CA -1.613 56.565 58.100 0.129 0.000 1.115 318 Y CB 1.376 39.891 38.460 0.092 0.000 1.235 318 Y HN 0.640 nan 8.280 nan 0.000 0.468 319 Y N 2.616 123.056 120.300 0.233 0.000 2.436 319 Y HA 0.212 4.764 4.550 0.004 0.000 0.343 319 Y C -0.209 175.722 175.900 0.053 0.000 1.008 319 Y CA -0.486 57.666 58.100 0.086 0.000 1.241 319 Y CB 0.434 38.988 38.460 0.158 0.000 1.153 319 Y HN 0.559 nan 8.280 nan 0.000 0.521 320 D N 9.037 129.083 120.400 -0.590 0.000 2.380 320 D HA 0.207 4.850 4.640 0.004 0.000 0.230 320 D C -1.985 173.714 176.300 -1.000 0.000 1.154 320 D CA -2.404 51.263 54.000 -0.554 0.000 0.859 320 D CB 1.789 42.403 40.800 -0.310 0.000 1.045 320 D HN 0.416 nan 8.370 nan 0.000 0.495 321 P HA -0.127 nan 4.420 nan 0.000 0.221 321 P C 1.155 178.304 177.300 -0.252 0.000 1.145 321 P CA 0.875 63.692 63.100 -0.472 0.000 0.795 321 P CB 0.225 31.918 31.700 -0.012 0.000 0.775 322 S N -2.726 112.834 115.700 -0.234 0.000 2.558 322 S HA 0.075 4.548 4.470 0.004 0.000 0.217 322 S C 0.899 175.407 174.600 -0.153 0.000 0.975 322 S CA 0.207 58.324 58.200 -0.138 0.000 0.912 322 S CB -0.482 62.655 63.200 -0.105 0.000 0.776 322 S HN -0.117 nan 8.310 nan 0.000 0.526 323 K N 2.025 122.283 120.400 -0.238 0.000 2.156 323 K HA 0.409 4.731 4.320 0.004 0.000 0.250 323 K C -1.154 175.317 176.600 -0.216 0.000 0.955 323 K CA -0.632 55.529 56.287 -0.211 0.000 0.855 323 K CB 1.114 33.476 32.500 -0.230 0.000 1.101 323 K HN 0.189 nan 8.250 nan 0.000 0.434 324 D N 1.407 121.699 120.400 -0.180 0.000 2.414 324 D HA 0.050 4.692 4.640 0.004 0.000 0.242 324 D C -0.212 175.927 176.300 -0.268 0.000 1.129 324 D CA -0.207 53.681 54.000 -0.187 0.000 0.885 324 D CB 0.546 41.248 40.800 -0.164 0.000 1.198 324 D HN 0.059 nan 8.370 nan 0.000 0.437 325 L N 3.161 124.215 121.223 -0.280 0.000 2.264 325 L HA 0.362 4.705 4.340 0.004 0.000 0.289 325 L C -0.425 176.173 176.870 -0.453 0.000 1.044 325 L CA -0.171 54.432 54.840 -0.394 0.000 0.807 325 L CB 0.506 42.332 42.059 -0.388 0.000 1.192 325 L HN 0.278 nan 8.230 nan 0.000 0.425 326 I N 3.784 123.987 120.570 -0.613 0.000 2.577 326 I HA 0.717 4.890 4.170 0.004 0.000 0.305 326 I C -0.083 175.647 176.117 -0.645 0.000 0.986 326 I CA -0.814 60.090 61.300 -0.660 0.000 1.189 326 I CB 1.826 39.309 38.000 -0.862 0.000 1.355 326 I HN 0.679 nan 8.210 nan 0.000 0.476 327 A N 4.648 127.146 122.820 -0.538 0.000 2.414 327 A HA 0.548 4.871 4.320 0.004 0.000 0.286 327 A C -0.910 176.564 177.584 -0.182 0.000 1.073 327 A CA -0.583 51.179 52.037 -0.459 0.000 0.727 327 A CB 0.875 19.276 19.000 -0.999 0.000 1.215 327 A HN 0.750 nan 8.150 nan 0.000 0.430 328 E N 1.862 122.087 120.200 0.042 0.000 2.179 328 E HA 0.612 4.964 4.350 0.004 0.000 0.275 328 E C -0.953 175.731 176.600 0.142 0.000 0.945 328 E CA -0.441 56.024 56.400 0.108 0.000 0.792 328 E CB 2.173 31.958 29.700 0.141 0.000 1.125 328 E HN 0.632 nan 8.360 nan 0.000 0.397 329 I N 2.277 122.945 120.570 0.163 0.000 2.530 329 I HA 0.252 4.424 4.170 0.004 0.000 0.297 329 I C -0.589 175.675 176.117 0.244 0.000 1.011 329 I CA -0.827 60.612 61.300 0.232 0.000 1.107 329 I CB 1.815 39.952 38.000 0.227 0.000 1.285 329 I HN 0.375 nan 8.210 nan 0.000 0.436 330 Q N 4.197 124.161 119.800 0.274 0.000 2.375 330 Q HA 0.410 4.753 4.340 0.004 0.000 0.271 330 Q C -0.926 175.159 176.000 0.140 0.000 1.074 330 Q CA -0.851 55.061 55.803 0.182 0.000 0.808 330 Q CB 2.774 31.558 28.738 0.076 0.000 1.327 330 Q HN 0.332 nan 8.270 nan 0.000 0.441 331 K N 1.778 122.099 120.400 -0.131 0.000 2.253 331 K HA 0.170 4.493 4.320 0.004 0.000 0.277 331 K C -0.258 176.091 176.600 -0.418 0.000 1.053 331 K CA -0.199 55.678 56.287 -0.683 0.000 0.892 331 K CB 0.720 32.767 32.500 -0.754 0.000 1.102 331 K HN 0.544 nan 8.250 nan 0.000 0.469 332 Q N 2.505 122.044 119.800 -0.434 0.000 2.220 332 Q HA 0.161 4.504 4.340 0.004 0.000 0.205 332 Q C 0.627 176.481 176.000 -0.244 0.000 0.865 332 Q CA 0.277 55.937 55.803 -0.238 0.000 0.960 332 Q CB 0.949 29.607 28.738 -0.133 0.000 1.097 332 Q HN 1.019 nan 8.270 nan 0.000 0.493 333 G N 1.556 110.148 108.800 -0.348 0.000 2.782 333 G HA2 -0.306 3.657 3.960 0.004 0.000 0.228 333 G HA3 -0.306 3.657 3.960 0.004 0.000 0.228 333 G C -0.025 174.759 174.900 -0.194 0.000 1.372 333 G CA -0.219 44.734 45.100 -0.244 0.000 0.862 333 G HN 0.198 nan 8.290 nan 0.000 0.547 334 Q N -1.483 118.249 119.800 -0.113 0.000 2.375 334 Q HA -0.291 4.052 4.340 0.004 0.000 0.242 334 Q C 1.835 177.816 176.000 -0.031 0.000 0.956 334 Q CA 3.090 58.856 55.803 -0.062 0.000 1.163 334 Q CB -1.879 26.828 28.738 -0.052 0.000 1.680 334 Q HN 2.936 nan 8.270 nan 0.000 0.547 335 G N -0.500 108.279 108.800 -0.034 0.000 2.131 335 G HA2 -0.280 3.683 3.960 0.004 0.000 0.223 335 G HA3 -0.280 3.683 3.960 0.004 0.000 0.223 335 G C -0.169 174.821 174.900 0.150 0.000 0.990 335 G CA 0.360 45.527 45.100 0.113 0.000 0.671 335 G HN 0.358 nan 8.290 nan 0.000 0.521 336 Q N -1.047 118.708 119.800 -0.075 0.000 2.333 336 Q HA 0.651 4.994 4.340 0.004 0.000 0.267 336 Q C -0.777 175.103 176.000 -0.200 0.000 1.012 336 Q CA -0.746 55.055 55.803 -0.004 0.000 0.824 336 Q CB 1.417 30.137 28.738 -0.031 0.000 1.290 336 Q HN 0.366 nan 8.270 nan 0.000 0.449 337 W N 0.623 122.007 121.300 0.139 0.000 2.882 337 W HA 0.569 5.232 4.660 0.004 0.000 0.345 337 W C -0.442 176.142 176.519 0.108 0.000 1.125 337 W CA -0.658 56.771 57.345 0.140 0.000 1.167 337 W CB 1.755 31.336 29.460 0.202 0.000 1.431 337 W HN 0.467 nan 8.180 nan 0.000 0.543 338 T N -0.435 114.295 114.554 0.293 0.000 2.861 338 T HA 0.753 5.106 4.350 0.004 0.000 0.287 338 T C -1.254 173.498 174.700 0.087 0.000 1.003 338 T CA -0.728 61.419 62.100 0.078 0.000 0.977 338 T CB 1.167 70.014 68.868 -0.035 0.000 0.996 338 T HN 0.467 nan 8.240 nan 0.000 0.448 339 Y N 0.471 120.768 120.300 -0.005 0.000 2.576 339 Y HA 0.851 5.403 4.550 0.004 0.000 0.346 339 Y C -1.215 174.646 175.900 -0.066 0.000 1.018 339 Y CA -1.414 56.670 58.100 -0.026 0.000 1.050 339 Y CB 1.791 40.264 38.460 0.022 0.000 1.280 339 Y HN 0.585 nan 8.280 nan 0.000 0.474 340 Q N 2.705 122.646 119.800 0.234 0.000 2.289 340 Q HA 0.563 4.905 4.340 0.004 0.000 0.270 340 Q C -1.556 174.603 176.000 0.265 0.000 1.038 340 Q CA -0.514 55.417 55.803 0.214 0.000 0.812 340 Q CB 3.048 31.851 28.738 0.109 0.000 1.300 340 Q HN 0.763 nan 8.270 nan 0.000 0.427 341 I N 3.871 124.581 120.570 0.235 0.000 2.330 341 I HA 0.525 4.698 4.170 0.004 0.000 0.289 341 I C -0.901 175.265 176.117 0.082 0.000 1.001 341 I CA -0.948 60.377 61.300 0.042 0.000 1.193 341 I CB 0.268 38.285 38.000 0.027 0.000 1.345 341 I HN 0.667 nan 8.210 nan 0.000 0.461 342 Y N 3.221 123.443 120.300 -0.131 0.000 2.655 342 Y HA 0.512 5.065 4.550 0.004 0.000 0.336 342 Y C -0.068 175.727 175.900 -0.175 0.000 1.154 342 Y CA -0.896 57.130 58.100 -0.122 0.000 1.055 342 Y CB 1.294 39.708 38.460 -0.078 0.000 1.295 342 Y HN 0.377 nan 8.280 nan 0.000 0.465 343 Q N 0.013 119.704 119.800 -0.181 0.000 2.477 343 Q HA 0.274 4.617 4.340 0.004 0.000 0.252 343 Q C -0.689 175.282 176.000 -0.048 0.000 0.869 343 Q CA 0.230 55.881 55.803 -0.252 0.000 0.969 343 Q CB 1.201 29.811 28.738 -0.213 0.000 1.144 343 Q HN 0.732 nan 8.270 nan 0.000 0.577 344 E N 1.119 121.403 120.200 0.140 0.000 2.227 344 E HA 0.329 4.682 4.350 0.004 0.000 0.268 344 E C -2.660 174.033 176.600 0.154 0.000 0.907 344 E CA -2.408 54.068 56.400 0.128 0.000 0.786 344 E CB 1.934 31.655 29.700 0.035 0.000 1.191 344 E HN -0.124 nan 8.360 nan 0.000 0.411 345 P HA -0.069 nan 4.420 nan 0.000 0.264 345 P C -0.582 176.380 177.300 -0.562 0.000 1.183 345 P CA 0.708 63.426 63.100 -0.637 0.000 0.763 345 P CB 0.026 31.278 31.700 -0.746 0.000 0.807 346 F N -0.054 119.749 119.950 -0.244 0.000 2.825 346 F HA -0.292 4.237 4.527 0.004 0.000 0.358 346 F C 0.641 176.352 175.800 -0.148 0.000 0.639 346 F CA 0.761 58.656 58.000 -0.175 0.000 1.153 346 F CB -1.575 37.318 39.000 -0.178 0.000 1.610 346 F HN 0.348 nan 8.300 nan 0.000 0.305 347 K N 1.521 121.927 120.400 0.010 0.000 2.457 347 K HA 0.252 4.575 4.320 0.004 0.000 0.226 347 K C -0.355 176.299 176.600 0.090 0.000 1.114 347 K CA -0.522 55.781 56.287 0.025 0.000 1.089 347 K CB 0.165 32.678 32.500 0.022 0.000 1.739 347 K HN 0.028 nan 8.250 nan 0.000 0.473 348 N N 1.894 120.652 118.700 0.096 0.000 2.475 348 N HA 0.048 4.790 4.740 0.004 0.000 0.267 348 N C 0.918 176.518 175.510 0.151 0.000 1.169 348 N CA 0.032 53.183 53.050 0.168 0.000 0.947 348 N CB 0.856 39.445 38.487 0.170 0.000 1.061 348 N HN 0.330 nan 8.380 nan 0.000 0.466 349 L N 1.077 122.406 121.223 0.176 0.000 2.307 349 L HA 0.144 4.487 4.340 0.004 0.000 0.211 349 L C 0.886 177.949 176.870 0.322 0.000 1.099 349 L CA 0.694 55.676 54.840 0.236 0.000 0.816 349 L CB 0.074 42.253 42.059 0.200 0.000 0.952 349 L HN 0.520 nan 8.230 nan 0.000 0.455 350 K N -0.501 120.077 120.400 0.296 0.000 2.597 350 K HA 0.383 4.706 4.320 0.004 0.000 0.282 350 K C -1.363 175.382 176.600 0.241 0.000 0.975 350 K CA -0.507 55.955 56.287 0.291 0.000 0.867 350 K CB 2.101 34.833 32.500 0.386 0.000 1.465 350 K HN -0.083 nan 8.250 nan 0.000 0.417 351 T N -0.865 113.781 114.554 0.153 0.000 2.923 351 T HA 0.838 5.191 4.350 0.004 0.000 0.311 351 T C -0.365 174.167 174.700 -0.280 0.000 1.183 351 T CA -0.453 61.630 62.100 -0.028 0.000 1.020 351 T CB 1.806 70.690 68.868 0.027 0.000 1.165 351 T HN 0.805 nan 8.240 nan 0.000 0.482 352 G N 0.972 109.211 108.800 -0.935 0.000 2.600 352 G HA2 0.735 4.698 3.960 0.004 0.000 0.293 352 G HA3 0.735 4.698 3.960 0.004 0.000 0.293 352 G C -1.914 172.481 174.900 -0.841 0.000 1.408 352 G CA -1.214 43.332 45.100 -0.923 0.000 0.782 352 G HN 0.974 nan 8.290 nan 0.000 0.482 353 K N -1.575 118.641 120.400 -0.307 0.000 2.433 353 K HA 0.781 5.103 4.320 0.004 0.000 0.252 353 K C -2.038 174.699 176.600 0.228 0.000 1.015 353 K CA -1.151 55.129 56.287 -0.012 0.000 0.860 353 K CB 2.935 35.449 32.500 0.023 0.000 1.359 353 K HN 0.612 nan 8.250 nan 0.000 0.452 354 Y N 0.051 120.460 120.300 0.181 0.000 2.399 354 Y HA 0.522 5.074 4.550 0.004 0.000 0.327 354 Y C -1.989 174.056 175.900 0.241 0.000 1.111 354 Y CA -0.439 57.782 58.100 0.201 0.000 1.047 354 Y CB 2.057 40.644 38.460 0.211 0.000 1.259 354 Y HN 0.942 nan 8.280 nan 0.000 0.434 355 A N 6.730 129.317 122.820 -0.388 0.000 2.350 355 A HA 0.715 5.037 4.320 0.004 0.000 0.324 355 A C -0.471 176.886 177.584 -0.377 0.000 1.118 355 A CA -0.960 50.947 52.037 -0.216 0.000 0.783 355 A CB 0.897 19.828 19.000 -0.113 0.000 1.236 355 A HN 0.989 nan 8.150 nan 0.000 0.457 363 N N -0.767 117.897 118.700 -0.059 0.000 2.647 363 N HA 0.550 5.293 4.740 0.004 0.000 0.266 363 N C -0.032 175.491 175.510 0.022 0.000 1.373 363 N CA -0.925 52.106 53.050 -0.031 0.000 0.807 363 N CB 0.721 39.157 38.487 -0.086 0.000 1.513 363 N HN 0.383 nan 8.380 nan 0.000 0.505 364 D N -0.103 120.362 120.400 0.109 0.000 2.160 364 D HA -0.185 4.458 4.640 0.004 0.000 0.189 364 D C 1.679 178.089 176.300 0.184 0.000 1.003 364 D CA 1.623 55.792 54.000 0.281 0.000 0.846 364 D CB -0.324 40.636 40.800 0.265 0.000 0.949 364 D HN 0.367 nan 8.370 nan 0.000 0.446 365 V N 0.700 120.651 119.914 0.062 0.000 2.261 365 V HA -0.257 3.866 4.120 0.004 0.000 0.246 365 V C 2.445 178.396 176.094 -0.239 0.000 1.047 365 V CA 1.891 64.204 62.300 0.022 0.000 1.015 365 V CB -0.524 31.371 31.823 0.121 0.000 0.642 365 V HN 0.235 nan 8.190 nan 0.000 0.446 366 K N -0.206 119.808 120.400 -0.642 0.000 2.034 366 K HA -0.316 4.007 4.320 0.004 0.000 0.214 366 K C 2.284 178.637 176.600 -0.412 0.000 1.051 366 K CA 2.370 58.032 56.287 -1.042 0.000 0.931 366 K CB -0.224 31.666 32.500 -1.017 0.000 0.715 366 K HN 0.569 nan 8.250 nan 0.000 0.446 367 Q N 0.345 120.011 119.800 -0.224 0.000 2.002 367 Q HA -0.208 4.134 4.340 0.004 0.000 0.204 367 Q C 2.200 177.901 176.000 -0.498 0.000 0.988 367 Q CA 1.754 57.470 55.803 -0.144 0.000 0.843 367 Q CB -0.291 28.526 28.738 0.133 0.000 0.908 367 Q HN 0.264 nan 8.270 nan 0.000 0.420 368 L N 0.968 121.827 121.223 -0.608 0.000 2.081 368 L HA -0.227 4.115 4.340 0.004 0.000 0.212 368 L C 2.456 179.156 176.870 -0.283 0.000 1.080 368 L CA 2.526 56.940 54.840 -0.709 0.000 0.754 368 L CB -1.003 40.822 42.059 -0.390 0.000 0.893 368 L HN 0.478 nan 8.230 nan 0.000 0.433 369 T N -3.856 110.665 114.554 -0.056 0.000 2.732 369 T HA -0.170 4.183 4.350 0.004 0.000 0.261 369 T C 1.682 176.333 174.700 -0.082 0.000 1.040 369 T CA 1.136 63.331 62.100 0.158 0.000 1.145 369 T CB -0.685 68.332 68.868 0.249 0.000 0.866 369 T HN 0.501 nan 8.240 nan 0.000 0.427 370 E N 1.838 121.913 120.200 -0.208 0.000 2.114 370 E HA -0.173 4.180 4.350 0.004 0.000 0.199 370 E C 2.601 178.862 176.600 -0.564 0.000 1.008 370 E CA 1.281 57.502 56.400 -0.299 0.000 0.810 370 E CB -0.503 29.097 29.700 -0.166 0.000 0.739 370 E HN 0.714 nan 8.360 nan 0.000 0.456 371 A N 1.076 123.387 122.820 -0.849 0.000 1.835 371 A HA -0.179 4.143 4.320 0.004 0.000 0.215 371 A C 2.590 179.880 177.584 -0.491 0.000 1.199 371 A CA 1.673 53.138 52.037 -0.954 0.000 0.615 371 A CB -1.014 17.421 19.000 -0.942 0.000 0.838 371 A HN 0.124 nan 8.150 nan 0.000 0.444 372 V N 0.234 119.920 119.914 -0.380 0.000 2.250 372 V HA -0.427 3.696 4.120 0.004 0.000 0.253 372 V C 2.687 178.680 176.094 -0.169 0.000 1.065 372 V CA 2.591 64.654 62.300 -0.395 0.000 1.039 372 V CB -1.245 30.249 31.823 -0.549 0.000 0.647 372 V HN 0.669 nan 8.190 nan 0.000 0.446 373 Q N -0.481 119.221 119.800 -0.163 0.000 2.135 373 Q HA -0.266 4.077 4.340 0.004 0.000 0.204 373 Q C 2.433 178.346 176.000 -0.145 0.000 0.981 373 Q CA 1.885 57.644 55.803 -0.073 0.000 0.856 373 Q CB -0.269 28.250 28.738 -0.364 0.000 0.902 373 Q HN 0.651 nan 8.270 nan 0.000 0.425 374 K N 1.075 121.286 120.400 -0.315 0.000 2.025 374 K HA -0.128 4.195 4.320 0.004 0.000 0.207 374 K C 1.898 178.313 176.600 -0.308 0.000 1.049 374 K CA 1.045 57.132 56.287 -0.332 0.000 0.933 374 K CB -0.049 32.270 32.500 -0.303 0.000 0.714 374 K HN 0.165 nan 8.250 nan 0.000 0.438 375 I N 1.147 121.527 120.570 -0.317 0.000 2.454 375 I HA -0.215 3.957 4.170 0.004 0.000 0.254 375 I C 1.938 177.952 176.117 -0.172 0.000 1.156 375 I CA 1.102 62.178 61.300 -0.374 0.000 1.433 375 I CB -0.182 37.606 38.000 -0.354 0.000 1.082 375 I HN 0.247 nan 8.210 nan 0.000 0.432 376 T N -0.443 114.095 114.554 -0.026 0.000 2.735 376 T HA -0.113 4.239 4.350 0.004 0.000 0.256 376 T C 1.946 176.513 174.700 -0.221 0.000 1.042 376 T CA 1.741 63.759 62.100 -0.136 0.000 1.147 376 T CB -0.380 68.298 68.868 -0.318 0.000 0.865 376 T HN 0.261 nan 8.240 nan 0.000 0.421 377 T N 2.382 116.913 114.554 -0.037 0.000 2.620 377 T HA -0.198 4.155 4.350 0.004 0.000 0.267 377 T C 1.920 176.632 174.700 0.020 0.000 1.044 377 T CA 1.683 63.882 62.100 0.164 0.000 1.161 377 T CB -0.429 68.604 68.868 0.276 0.000 0.862 377 T HN 0.499 nan 8.240 nan 0.000 0.438 378 E N 0.395 120.509 120.200 -0.144 0.000 2.038 378 E HA -0.150 4.203 4.350 0.004 0.000 0.195 378 E C 2.540 179.065 176.600 -0.124 0.000 1.000 378 E CA 1.314 57.550 56.400 -0.273 0.000 0.803 378 E CB -0.297 28.928 29.700 -0.791 0.000 0.750 378 E HN 0.367 nan 8.360 nan 0.000 0.448 379 S N 0.554 116.192 115.700 -0.104 0.000 2.372 379 S HA -0.215 4.257 4.470 0.004 0.000 0.227 379 S C 1.990 176.581 174.600 -0.014 0.000 1.044 379 S CA 1.234 59.486 58.200 0.087 0.000 1.050 379 S CB -0.312 62.875 63.200 -0.021 0.000 0.901 379 S HN 0.188 nan 8.310 nan 0.000 0.447 380 I N 0.728 121.169 120.570 -0.215 0.000 2.076 380 I HA -0.173 3.999 4.170 0.004 0.000 0.237 380 I C 2.373 178.357 176.117 -0.221 0.000 1.059 380 I CA 1.429 62.514 61.300 -0.359 0.000 1.317 380 I CB -0.795 36.850 38.000 -0.592 0.000 1.037 380 I HN 0.193 nan 8.210 nan 0.000 0.398 381 V N 1.413 121.216 119.914 -0.185 0.000 2.250 381 V HA -0.354 3.768 4.120 0.004 0.000 0.253 381 V C 2.260 178.329 176.094 -0.042 0.000 1.065 381 V CA 2.359 64.605 62.300 -0.090 0.000 1.039 381 V CB -0.513 31.380 31.823 0.116 0.000 0.647 381 V HN 0.328 nan 8.190 nan 0.000 0.446 382 I N -1.843 118.633 120.570 -0.156 0.000 2.110 382 I HA -0.212 3.961 4.170 0.004 0.000 0.236 382 I C 2.198 178.007 176.117 -0.514 0.000 1.068 382 I CA 1.865 62.888 61.300 -0.461 0.000 1.333 382 I CB -0.346 37.029 38.000 -1.042 0.000 1.054 382 I HN 0.382 nan 8.210 nan 0.000 0.402 383 W N 0.150 121.235 121.300 -0.358 0.000 3.177 383 W HA 0.328 4.991 4.660 0.004 0.000 0.309 383 W C 1.475 177.429 176.519 -0.941 0.000 1.224 383 W CA 0.741 57.684 57.345 -0.670 0.000 1.718 383 W CB -0.277 28.731 29.460 -0.754 0.000 1.078 383 W HN 0.405 nan 8.180 nan 0.000 0.618 384 G N 1.821 110.192 108.800 -0.716 0.000 2.143 384 G HA2 -0.305 3.658 3.960 0.004 0.000 0.248 384 G HA3 -0.305 3.658 3.960 0.004 0.000 0.248 384 G C 0.128 175.045 174.900 0.028 0.000 0.991 384 G CA 0.794 45.635 45.100 -0.432 0.000 0.689 384 G HN 0.258 nan 8.290 nan 0.000 0.522 385 K N 0.064 120.438 120.400 -0.044 0.000 2.443 385 K HA 0.673 4.995 4.320 0.004 0.000 0.251 385 K C 0.139 176.670 176.600 -0.115 0.000 0.972 385 K CA -0.066 56.249 56.287 0.046 0.000 0.833 385 K CB 1.453 34.002 32.500 0.083 0.000 1.317 385 K HN 0.272 nan 8.250 nan 0.000 0.441 386 T N 0.396 114.900 114.554 -0.083 0.000 2.837 386 T HA 0.500 4.853 4.350 0.004 0.000 0.285 386 T C -2.323 172.296 174.700 -0.134 0.000 0.984 386 T CA -1.673 60.327 62.100 -0.168 0.000 1.049 386 T CB 1.348 70.127 68.868 -0.149 0.000 0.947 386 T HN 0.343 nan 8.240 nan 0.000 0.472 387 P HA 0.344 nan 4.420 nan 0.000 0.279 387 P C -0.985 176.143 177.300 -0.285 0.000 1.252 387 P CA -0.813 62.078 63.100 -0.347 0.000 0.811 387 P CB 0.933 32.287 31.700 -0.576 0.000 1.035 388 K N 1.807 122.030 120.400 -0.295 0.000 2.253 388 K HA 0.370 4.693 4.320 0.004 0.000 0.277 388 K C -0.233 176.249 176.600 -0.197 0.000 1.053 388 K CA -0.366 55.831 56.287 -0.150 0.000 0.892 388 K CB 0.303 32.714 32.500 -0.149 0.000 1.102 388 K HN 0.321 nan 8.250 nan 0.000 0.469 389 F N 1.737 121.608 119.950 -0.132 0.000 2.370 389 F HA 0.297 4.827 4.527 0.004 0.000 0.319 389 F C 0.714 176.402 175.800 -0.187 0.000 1.129 389 F CA -0.437 57.474 58.000 -0.147 0.000 1.109 389 F CB 0.723 39.634 39.000 -0.148 0.000 1.262 389 F HN 0.142 nan 8.300 nan 0.000 0.534 390 K N 2.567 122.991 120.400 0.040 0.000 2.535 390 K HA 0.509 4.831 4.320 0.004 0.000 0.253 390 K C -1.412 175.142 176.600 -0.077 0.000 0.953 390 K CA -0.415 55.837 56.287 -0.058 0.000 0.863 390 K CB 1.492 33.990 32.500 -0.003 0.000 1.111 390 K HN 0.439 nan 8.250 nan 0.000 0.431 391 L N 4.636 125.715 121.223 -0.240 0.000 2.309 391 L HA 0.416 4.759 4.340 0.004 0.000 0.282 391 L C -1.878 174.984 176.870 -0.014 0.000 1.036 391 L CA -2.063 52.645 54.840 -0.221 0.000 0.806 391 L CB 1.476 43.186 42.059 -0.581 0.000 1.220 391 L HN 0.390 nan 8.230 nan 0.000 0.429 392 P HA 0.244 nan 4.420 nan 0.000 0.220 392 P C -0.600 176.804 177.300 0.173 0.000 1.806 392 P CA 0.317 63.502 63.100 0.143 0.000 0.976 392 P CB 0.440 32.262 31.700 0.203 0.000 1.952 393 I N -1.125 119.549 120.570 0.173 0.000 2.908 393 I HA 0.245 4.418 4.170 0.004 0.000 0.300 393 I C -1.177 175.010 176.117 0.116 0.000 1.385 393 I CA -1.105 60.300 61.300 0.176 0.000 1.004 393 I CB 2.990 41.129 38.000 0.231 0.000 1.309 393 I HN -0.162 nan 8.210 nan 0.000 0.449 394 Q N 4.462 124.292 119.800 0.050 0.000 2.314 394 Q HA 0.117 4.460 4.340 0.004 0.000 0.258 394 Q C 0.751 176.595 176.000 -0.260 0.000 0.954 394 Q CA 0.117 55.892 55.803 -0.047 0.000 0.890 394 Q CB 1.598 30.346 28.738 0.015 0.000 1.210 394 Q HN 0.590 nan 8.270 nan 0.000 0.410 395 K N 2.753 122.825 120.400 -0.547 0.000 2.020 395 K HA -0.271 4.052 4.320 0.004 0.000 0.212 395 K C 1.097 177.444 176.600 -0.423 0.000 1.050 395 K CA 2.182 57.893 56.287 -0.960 0.000 0.929 395 K CB 0.207 32.191 32.500 -0.859 0.000 0.714 395 K HN 0.580 nan 8.250 nan 0.000 0.443 396 E N -0.014 120.100 120.200 -0.142 0.000 2.187 396 E HA -0.184 4.169 4.350 0.004 0.000 0.199 396 E C 1.898 178.502 176.600 0.007 0.000 1.004 396 E CA 1.983 58.411 56.400 0.046 0.000 0.813 396 E CB -0.473 29.316 29.700 0.148 0.000 0.736 396 E HN 0.397 nan 8.360 nan 0.000 0.468 397 T N -0.026 114.540 114.554 0.021 0.000 2.732 397 T HA -0.132 4.221 4.350 0.004 0.000 0.261 397 T C 1.324 176.096 174.700 0.120 0.000 1.040 397 T CA 0.956 63.138 62.100 0.136 0.000 1.145 397 T CB -0.441 68.566 68.868 0.232 0.000 0.866 397 T HN 0.400 nan 8.240 nan 0.000 0.427 398 W N 2.432 123.651 121.300 -0.136 0.000 2.335 398 W HA -0.171 4.491 4.660 0.004 0.000 0.311 398 W C 1.818 178.285 176.519 -0.087 0.000 1.213 398 W CA 1.365 58.625 57.345 -0.142 0.000 1.274 398 W CB -0.141 29.118 29.460 -0.336 0.000 1.148 398 W HN 0.224 nan 8.180 nan 0.000 0.498 399 E N -0.211 119.831 120.200 -0.262 0.000 2.118 399 E HA -0.172 4.181 4.350 0.004 0.000 0.195 399 E C 2.034 178.343 176.600 -0.485 0.000 0.992 399 E CA 2.064 58.119 56.400 -0.575 0.000 0.804 399 E CB -0.900 27.809 29.700 -1.650 0.000 0.741 399 E HN 0.254 nan 8.360 nan 0.000 0.458 400 T N -0.518 113.826 114.554 -0.350 0.000 2.732 400 T HA -0.113 4.239 4.350 0.004 0.000 0.261 400 T C 1.509 175.791 174.700 -0.696 0.000 1.040 400 T CA 1.307 63.117 62.100 -0.482 0.000 1.145 400 T CB -0.254 68.232 68.868 -0.636 0.000 0.866 400 T HN 0.323 nan 8.240 nan 0.000 0.427 401 W N 0.763 121.983 121.300 -0.133 0.000 2.683 401 W HA 0.217 4.879 4.660 0.003 0.000 0.267 401 W C 2.211 178.563 176.519 -0.279 0.000 1.243 401 W CA -0.786 56.463 57.345 -0.160 0.000 1.380 401 W CB -0.414 29.078 29.460 0.052 0.000 1.063 401 W HN 0.335 nan 8.180 nan 0.000 0.599 402 W N 2.299 123.335 121.300 -0.440 0.000 2.290 402 W HA -0.340 4.322 4.660 0.004 0.000 0.318 402 W C 1.715 178.062 176.519 -0.287 0.000 1.248 402 W CA 2.698 59.649 57.345 -0.657 0.000 1.263 402 W CB -1.898 26.567 29.460 -1.659 0.000 1.147 402 W HN 0.012 nan 8.180 nan 0.000 0.494 403 T N -0.802 113.006 114.554 -1.243 0.000 2.881 403 T HA -0.216 4.137 4.350 0.004 0.000 0.270 403 T C 1.489 175.954 174.700 -0.392 0.000 1.068 403 T CA 1.649 63.115 62.100 -1.057 0.000 1.131 403 T CB -0.597 67.614 68.868 -1.096 0.000 0.871 403 T HN 0.148 nan 8.240 nan 0.000 0.479 404 E N 0.602 120.573 120.200 -0.382 0.000 2.401 404 E HA -0.054 4.298 4.350 0.004 0.000 0.199 404 E C 0.665 176.969 176.600 -0.492 0.000 1.023 404 E CA 0.956 57.096 56.400 -0.432 0.000 0.859 404 E CB -0.149 29.196 29.700 -0.592 0.000 0.780 404 E HN 0.872 nan 8.360 nan 0.000 0.523 405 Y N -2.760 117.592 120.300 0.087 0.000 2.476 405 Y HA 0.137 4.690 4.550 0.004 0.000 0.261 405 Y C 0.859 176.867 175.900 0.179 0.000 1.077 405 Y CA -0.963 57.204 58.100 0.112 0.000 1.240 405 Y CB 0.113 38.625 38.460 0.087 0.000 1.317 405 Y HN 0.002 nan 8.280 nan 0.000 0.540 406 W N 4.043 125.432 121.300 0.147 0.000 2.181 406 W HA 0.082 4.744 4.660 0.004 0.000 0.335 406 W C 0.178 176.775 176.519 0.130 0.000 1.310 406 W CA 1.015 58.475 57.345 0.193 0.000 1.226 406 W CB 0.951 30.545 29.460 0.224 0.000 1.155 406 W HN 0.308 nan 8.180 nan 0.000 0.565 407 Q N 3.135 122.810 119.800 -0.207 0.000 2.171 407 Q HA 0.155 4.498 4.340 0.004 0.000 0.250 407 Q C 0.782 176.484 176.000 -0.496 0.000 0.791 407 Q CA -0.168 55.534 55.803 -0.169 0.000 0.950 407 Q CB 1.041 29.769 28.738 -0.016 0.000 1.151 407 Q HN 0.470 nan 8.270 nan 0.000 0.480 408 A N 1.137 123.460 122.820 -0.829 0.000 2.387 408 A HA 0.119 4.442 4.320 0.004 0.000 0.251 408 A C 1.178 178.494 177.584 -0.447 0.000 1.113 408 A CA 0.889 52.312 52.037 -1.024 0.000 0.794 408 A CB 0.111 17.974 19.000 -1.895 0.000 1.069 408 A HN 0.297 nan 8.150 nan 0.000 0.506 409 T N -3.007 111.187 114.554 -0.601 0.000 3.054 409 T HA 0.248 4.600 4.350 0.004 0.000 0.255 409 T C 0.277 175.049 174.700 0.121 0.000 1.035 409 T CA -0.083 61.932 62.100 -0.141 0.000 0.941 409 T CB -0.261 68.516 68.868 -0.152 0.000 1.026 409 T HN 0.707 nan 8.240 nan 0.000 0.533 410 W N 0.492 122.082 121.300 0.483 0.000 2.762 410 W HA 0.785 5.447 4.660 0.004 0.000 0.355 410 W C -1.314 175.553 176.519 0.581 0.000 1.124 410 W CA -1.889 55.731 57.345 0.459 0.000 1.141 410 W CB 0.841 30.572 29.460 0.450 0.000 1.432 410 W HN -0.139 nan 8.180 nan 0.000 0.586 411 I N 3.120 124.136 120.570 0.744 0.000 2.497 411 I HA 0.176 4.349 4.170 0.004 0.000 0.284 411 I C -2.031 174.136 176.117 0.083 0.000 1.060 411 I CA -2.156 59.339 61.300 0.325 0.000 1.071 411 I CB 2.012 39.921 38.000 -0.151 0.000 1.216 411 I HN -0.054 nan 8.210 nan 0.000 0.442 412 P HA 0.114 nan 4.420 nan 0.000 0.273 412 P C -0.529 176.583 177.300 -0.313 0.000 1.250 412 P CA -0.183 62.931 63.100 0.023 0.000 0.793 412 P CB 0.956 32.821 31.700 0.274 0.000 1.011 413 E N 0.131 120.221 120.200 -0.184 0.000 2.313 413 E HA 0.267 4.620 4.350 0.004 0.000 0.276 413 E C -0.853 175.647 176.600 -0.165 0.000 1.031 413 E CA -0.194 56.027 56.400 -0.297 0.000 0.857 413 E CB 0.402 30.012 29.700 -0.151 0.000 1.040 413 E HN 0.383 nan 8.360 nan 0.000 0.408 414 W N 2.058 123.229 121.300 -0.217 0.000 3.083 414 W HA 0.471 5.134 4.660 0.006 0.000 0.333 414 W C -1.072 175.111 176.519 -0.559 0.000 1.217 414 W CA -1.181 55.921 57.345 -0.405 0.000 1.170 414 W CB 0.135 29.196 29.460 -0.665 0.000 1.437 414 W HN 0.423 nan 8.180 nan 0.000 0.557 415 E N 0.608 120.584 120.200 -0.373 0.000 2.393 415 E HA 0.750 5.102 4.350 0.004 0.000 0.273 415 E C -1.833 174.284 176.600 -0.805 0.000 0.918 415 E CA -1.029 55.093 56.400 -0.464 0.000 0.773 415 E CB 2.346 31.955 29.700 -0.151 0.000 1.275 415 E HN 0.283 nan 8.360 nan 0.000 0.451 416 F N 0.903 120.824 119.950 -0.049 0.000 2.443 416 F HA 0.548 5.078 4.527 0.005 0.000 0.335 416 F C 0.268 176.054 175.800 -0.024 0.000 1.104 416 F CA -0.709 57.242 58.000 -0.081 0.000 1.013 416 F CB 1.945 40.890 39.000 -0.092 0.000 1.136 416 F HN 0.488 nan 8.300 nan 0.000 0.470 417 V N -0.490 119.496 119.914 0.119 0.000 3.105 417 V HA 0.646 4.769 4.120 0.004 0.000 0.311 417 V C -1.265 174.880 176.094 0.086 0.000 1.287 417 V CA -1.012 61.340 62.300 0.087 0.000 1.066 417 V CB 2.377 34.230 31.823 0.050 0.000 1.105 417 V HN 0.671 nan 8.190 nan 0.000 0.462 418 N N 0.914 119.654 118.700 0.066 0.000 2.483 418 N HA 0.396 5.138 4.740 0.004 0.000 0.267 418 N C -0.741 174.793 175.510 0.040 0.000 0.998 418 N CA -0.276 52.806 53.050 0.053 0.000 0.918 418 N CB 1.730 40.244 38.487 0.044 0.000 1.215 418 N HN 0.845 nan 8.380 nan 0.000 0.500 419 T N 3.294 117.870 114.554 0.037 0.000 2.769 419 T HA 0.191 4.544 4.350 0.004 0.000 0.293 419 T C -2.038 172.653 174.700 -0.015 0.000 0.931 419 T CA -0.465 61.649 62.100 0.022 0.000 1.139 419 T CB 0.259 69.143 68.868 0.027 0.000 0.881 419 T HN 0.175 nan 8.240 nan 0.000 0.532 420 P HA 0.198 nan 4.420 nan 0.000 0.271 420 P C -1.826 175.377 177.300 -0.161 0.000 1.220 420 P CA -1.377 61.678 63.100 -0.076 0.000 0.768 420 P CB 0.508 32.175 31.700 -0.054 0.000 0.848 421 P HA -0.218 nan 4.420 nan 0.000 0.216 421 P C 1.370 178.408 177.300 -0.437 0.000 1.167 421 P CA 1.465 64.416 63.100 -0.249 0.000 0.914 421 P CB -0.120 31.458 31.700 -0.202 0.000 0.793 422 L N -0.962 119.880 121.223 -0.634 0.000 1.970 422 L HA -0.163 4.180 4.340 0.004 0.000 0.212 422 L C 2.314 178.161 176.870 -1.705 0.000 1.071 422 L CA 1.691 55.757 54.840 -1.290 0.000 0.751 422 L CB -1.533 39.627 42.059 -1.498 0.000 0.889 422 L HN -0.119 nan 8.230 nan 0.000 0.432 423 V N -0.570 118.656 119.914 -1.145 0.000 2.828 423 V HA -0.262 3.861 4.120 0.004 0.000 0.260 423 V C 2.393 178.380 176.094 -0.178 0.000 1.101 423 V CA 1.867 63.858 62.300 -0.516 0.000 1.123 423 V CB -1.059 30.738 31.823 -0.043 0.000 0.704 423 V HN 0.508 nan 8.190 nan 0.000 0.493 424 K N 0.822 121.082 120.400 -0.234 0.000 2.067 424 K HA 0.004 4.327 4.320 0.004 0.000 0.203 424 K C 2.207 178.749 176.600 -0.097 0.000 1.048 424 K CA 1.049 57.301 56.287 -0.058 0.000 0.954 424 K CB -0.093 32.346 32.500 -0.102 0.000 0.737 424 K HN 0.479 nan 8.250 nan 0.000 0.444 425 L N 0.470 121.523 121.223 -0.284 0.000 2.191 425 L HA -0.116 4.227 4.340 0.004 0.000 0.212 425 L C 1.350 178.136 176.870 -0.140 0.000 1.103 425 L CA 0.976 55.669 54.840 -0.244 0.000 0.769 425 L CB -0.184 41.657 42.059 -0.363 0.000 0.908 425 L HN 0.353 nan 8.230 nan 0.000 0.438 426 W N -0.719 120.368 121.300 -0.355 0.000 3.180 426 W HA 0.090 4.754 4.660 0.006 0.000 0.254 426 W C 0.340 176.541 176.519 -0.529 0.000 1.318 426 W CA -0.370 56.621 57.345 -0.590 0.000 1.608 426 W CB -0.824 27.823 29.460 -1.354 0.000 1.124 426 W HN 0.119 nan 8.180 nan 0.000 0.694 427 Y N 0.000 120.336 120.300 0.060 0.000 2.660 427 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 427 Y CA 0.000 58.148 58.100 0.080 0.000 1.940 427 Y CB 0.000 38.502 38.460 0.070 0.000 1.050 427 Y HN 0.000 nan 8.280 nan 0.000 0.758