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 3mpu_1_E DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASAFFE DATA SEQUENCE ASTRTRLSFE TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQETQG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPQYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY CNVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLPRV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDLVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.560 177.584 -0.041 0.000 1.274 1 A CA 0.000 51.944 52.037 -0.155 0.000 0.836 1 A CB 0.000 18.946 19.000 -0.090 0.000 0.831 2 N N 1.687 120.382 118.700 -0.008 0.000 2.354 2 N HA 0.489 5.228 4.740 -0.001 0.000 0.246 2 N C -1.684 173.874 175.510 0.080 0.000 1.285 2 N CA -0.872 52.205 53.050 0.045 0.000 0.925 2 N CB 0.456 38.981 38.487 0.063 0.000 1.174 2 N HN 0.126 nan 8.380 nan 0.000 0.478 3 P HA 0.005 nan 4.420 nan 0.000 0.226 3 P C 0.288 177.634 177.300 0.076 0.000 1.153 3 P CA 1.020 64.159 63.100 0.064 0.000 0.777 3 P CB 0.219 31.948 31.700 0.048 0.000 0.794 4 L N -2.965 118.316 121.223 0.097 0.000 2.857 4 L HA 0.219 4.558 4.340 -0.001 0.000 0.249 4 L C 0.273 177.206 176.870 0.104 0.000 1.172 4 L CA -0.700 54.192 54.840 0.086 0.000 0.980 4 L CB -0.168 41.941 42.059 0.084 0.000 1.299 4 L HN -0.045 nan 8.230 nan 0.000 0.535 5 Y N 2.067 122.370 120.300 0.005 0.000 2.402 5 Y HA 0.052 4.602 4.550 -0.001 0.000 0.333 5 Y C 0.986 176.871 175.900 -0.024 0.000 1.076 5 Y CA -0.157 57.943 58.100 -0.001 0.000 1.299 5 Y CB 0.427 38.889 38.460 0.003 0.000 1.197 5 Y HN 0.161 nan 8.280 nan 0.000 0.517 6 Q N 2.175 121.586 119.800 -0.648 0.000 2.481 6 Q HA -0.291 4.048 4.340 -0.001 0.000 0.258 6 Q C -0.699 175.093 176.000 -0.347 0.000 0.961 6 Q CA 1.098 56.565 55.803 -0.559 0.000 1.121 6 Q CB -1.186 27.186 28.738 -0.610 0.000 1.503 6 Q HN 0.812 nan 8.270 nan 0.000 0.544 7 K N 0.558 120.818 120.400 -0.233 0.000 2.138 7 K HA 0.273 4.593 4.320 -0.001 0.000 0.263 7 K C -0.260 176.241 176.600 -0.165 0.000 0.965 7 K CA -0.661 55.510 56.287 -0.194 0.000 0.868 7 K CB 0.711 33.175 32.500 -0.059 0.000 1.083 7 K HN 0.075 nan 8.250 nan 0.000 0.443 8 H N 3.574 122.636 119.070 -0.015 0.000 2.722 8 H HA 0.098 4.653 4.556 -0.001 0.000 0.328 8 H C 0.020 175.358 175.328 0.016 0.000 1.067 8 H CA 0.039 56.083 56.048 -0.006 0.000 1.447 8 H CB 0.617 30.371 29.762 -0.012 0.000 1.469 8 H HN 0.299 nan 8.280 nan 0.000 0.544 9 I N 5.707 126.370 120.570 0.156 0.000 2.377 9 I HA -0.007 4.162 4.170 -0.001 0.000 0.282 9 I C 0.916 177.100 176.117 0.112 0.000 1.091 9 I CA -0.093 61.282 61.300 0.126 0.000 1.207 9 I CB 0.078 38.159 38.000 0.134 0.000 1.429 9 I HN 0.484 nan 8.210 nan 0.000 0.491 10 I N 1.709 122.333 120.570 0.091 0.000 3.300 10 I HA 0.117 4.286 4.170 -0.001 0.000 0.279 10 I C 0.967 177.122 176.117 0.064 0.000 1.172 10 I CA 0.727 62.061 61.300 0.057 0.000 1.431 10 I CB 0.099 38.109 38.000 0.017 0.000 1.240 10 I HN 0.433 nan 8.210 nan 0.000 0.453 11 S N 0.595 116.337 115.700 0.068 0.000 2.614 11 S HA 0.401 4.870 4.470 -0.001 0.000 0.275 11 S C 0.815 175.461 174.600 0.077 0.000 1.161 11 S CA -0.564 57.678 58.200 0.070 0.000 0.969 11 S CB 1.044 64.268 63.200 0.041 0.000 1.059 11 S HN 0.000 nan 8.310 nan 0.000 0.482 12 I N 3.924 124.551 120.570 0.094 0.000 2.181 12 I HA -0.163 4.006 4.170 -0.001 0.000 0.247 12 I C 2.370 178.529 176.117 0.070 0.000 1.081 12 I CA 1.481 62.836 61.300 0.092 0.000 1.340 12 I CB -1.394 36.668 38.000 0.104 0.000 1.036 12 I HN 0.747 nan 8.210 nan 0.000 0.417 13 N N 1.054 119.790 118.700 0.061 0.000 2.586 13 N HA -0.183 4.556 4.740 -0.001 0.000 0.191 13 N C 0.667 176.194 175.510 0.029 0.000 1.085 13 N CA 1.044 54.119 53.050 0.041 0.000 0.921 13 N CB -0.196 38.310 38.487 0.032 0.000 0.954 13 N HN 0.400 nan 8.380 nan 0.000 0.448 14 D N -0.743 119.679 120.400 0.036 0.000 2.479 14 D HA 0.193 4.832 4.640 -0.001 0.000 0.218 14 D C -0.089 176.232 176.300 0.035 0.000 1.177 14 D CA -0.020 53.999 54.000 0.031 0.000 0.830 14 D CB 0.815 41.636 40.800 0.035 0.000 1.014 14 D HN 0.220 nan 8.370 nan 0.000 0.503 15 L N 0.540 121.787 121.223 0.039 0.000 2.341 15 L HA 0.421 4.760 4.340 -0.001 0.000 0.267 15 L C 0.407 177.288 176.870 0.020 0.000 1.009 15 L CA -0.878 53.986 54.840 0.040 0.000 0.819 15 L CB 2.101 44.197 42.059 0.061 0.000 1.323 15 L HN -0.173 nan 8.230 nan 0.000 0.425 16 S N 0.249 115.953 115.700 0.007 0.000 2.654 16 S HA 0.372 4.841 4.470 -0.001 0.000 0.283 16 S C 0.843 175.406 174.600 -0.062 0.000 1.180 16 S CA -0.766 57.417 58.200 -0.028 0.000 1.021 16 S CB 2.015 65.200 63.200 -0.025 0.000 1.018 16 S HN 0.746 nan 8.310 nan 0.000 0.532 17 R N 0.747 121.151 120.500 -0.161 0.000 2.159 17 R HA -0.238 4.101 4.340 -0.001 0.000 0.252 17 R C 0.954 177.173 176.300 -0.134 0.000 1.144 17 R CA 2.542 58.449 56.100 -0.321 0.000 0.961 17 R CB -0.740 29.270 30.300 -0.482 0.000 0.877 17 R HN 0.788 nan 8.270 nan 0.000 0.444 18 D N 0.243 120.600 120.400 -0.073 0.000 2.117 18 D HA -0.146 4.493 4.640 -0.001 0.000 0.197 18 D C 1.552 177.870 176.300 0.031 0.000 0.987 18 D CA 1.337 55.332 54.000 -0.008 0.000 0.829 18 D CB -0.481 40.315 40.800 -0.006 0.000 0.961 18 D HN 0.302 nan 8.370 nan 0.000 0.460 19 D N 0.373 120.790 120.400 0.029 0.000 2.106 19 D HA -0.130 4.509 4.640 -0.001 0.000 0.191 19 D C 2.407 178.761 176.300 0.089 0.000 0.997 19 D CA 0.545 54.578 54.000 0.056 0.000 0.834 19 D CB -0.421 40.410 40.800 0.051 0.000 0.956 19 D HN 0.234 nan 8.370 nan 0.000 0.448 20 L N 0.671 121.957 121.223 0.104 0.000 2.012 20 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 20 L C 2.154 179.137 176.870 0.188 0.000 1.073 20 L CA 0.977 55.918 54.840 0.168 0.000 0.748 20 L CB -0.537 41.668 42.059 0.243 0.000 0.891 20 L HN -0.013 nan 8.230 nan 0.000 0.431 21 N N 0.166 118.976 118.700 0.183 0.000 2.104 21 N HA -0.195 4.544 4.740 -0.001 0.000 0.190 21 N C 1.739 177.328 175.510 0.131 0.000 1.024 21 N CA 1.091 54.245 53.050 0.174 0.000 0.853 21 N CB -0.445 38.130 38.487 0.147 0.000 1.008 21 N HN 0.138 nan 8.380 nan 0.000 0.424 22 L N 0.768 122.056 121.223 0.108 0.000 2.012 22 L HA -0.118 4.222 4.340 -0.001 0.000 0.210 22 L C 1.983 178.919 176.870 0.110 0.000 1.073 22 L CA 1.405 56.302 54.840 0.095 0.000 0.748 22 L CB -0.670 41.438 42.059 0.081 0.000 0.891 22 L HN -0.061 nan 8.230 nan 0.000 0.431 23 V N -0.407 119.583 119.914 0.126 0.000 2.270 23 V HA -0.291 3.828 4.120 -0.001 0.000 0.245 23 V C 2.570 178.768 176.094 0.172 0.000 1.043 23 V CA 1.929 64.310 62.300 0.136 0.000 1.014 23 V CB -0.554 31.349 31.823 0.134 0.000 0.645 23 V HN 0.440 nan 8.190 nan 0.000 0.447 24 L N 0.214 121.559 121.223 0.204 0.000 2.042 24 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 24 L C 2.795 179.799 176.870 0.223 0.000 1.076 24 L CA 1.691 56.697 54.840 0.277 0.000 0.749 24 L CB -1.052 41.131 42.059 0.207 0.000 0.893 24 L HN 0.386 nan 8.230 nan 0.000 0.432 25 A N 0.095 123.003 122.820 0.147 0.000 1.883 25 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 25 A C 2.379 180.032 177.584 0.114 0.000 1.186 25 A CA 2.599 54.701 52.037 0.109 0.000 0.624 25 A CB -1.000 18.050 19.000 0.084 0.000 0.822 25 A HN 0.422 nan 8.150 nan 0.000 0.444 26 T N 0.116 114.740 114.554 0.117 0.000 2.857 26 T HA 0.095 4.444 4.350 -0.001 0.000 0.266 26 T C 2.205 176.973 174.700 0.112 0.000 1.048 26 T CA 1.309 63.469 62.100 0.101 0.000 1.139 26 T CB -0.425 68.499 68.868 0.094 0.000 0.874 26 T HN 0.602 nan 8.240 nan 0.000 0.455 27 A N 1.742 124.655 122.820 0.155 0.000 1.908 27 A HA 0.104 4.423 4.320 -0.001 0.000 0.218 27 A C 2.658 180.333 177.584 0.151 0.000 1.181 27 A CA 1.902 54.025 52.037 0.144 0.000 0.627 27 A CB -1.230 17.844 19.000 0.123 0.000 0.818 27 A HN 0.503 nan 8.150 nan 0.000 0.445 28 A N 0.132 123.112 122.820 0.266 0.000 1.859 28 A HA -0.236 4.083 4.320 -0.001 0.000 0.217 28 A C 2.121 179.728 177.584 0.039 0.000 1.198 28 A CA 1.995 54.133 52.037 0.168 0.000 0.629 28 A CB -0.607 18.465 19.000 0.120 0.000 0.830 28 A HN 0.537 nan 8.150 nan 0.000 0.446 29 K N -0.512 119.916 120.400 0.047 0.000 2.074 29 K HA -0.133 4.186 4.320 -0.001 0.000 0.209 29 K C 1.960 178.565 176.600 0.007 0.000 1.048 29 K CA 1.584 57.885 56.287 0.023 0.000 0.926 29 K CB -0.500 32.021 32.500 0.035 0.000 0.713 29 K HN 0.503 nan 8.250 nan 0.000 0.444 30 L N 1.117 122.351 121.223 0.018 0.000 2.093 30 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 30 L C 2.603 179.457 176.870 -0.027 0.000 1.085 30 L CA 1.058 55.911 54.840 0.022 0.000 0.755 30 L CB -0.348 41.750 42.059 0.065 0.000 0.904 30 L HN 0.170 nan 8.230 nan 0.000 0.435 31 K N 0.566 120.870 120.400 -0.160 0.000 2.360 31 K HA -0.145 4.174 4.320 -0.001 0.000 0.201 31 K C 1.674 178.141 176.600 -0.221 0.000 1.046 31 K CA 1.231 57.259 56.287 -0.432 0.000 0.945 31 K CB 0.090 31.942 32.500 -1.079 0.000 0.750 31 K HN 0.306 nan 8.250 nan 0.000 0.464 32 A N 0.004 122.757 122.820 -0.112 0.000 2.229 32 A HA 0.156 4.475 4.320 -0.001 0.000 0.211 32 A C 0.348 177.917 177.584 -0.024 0.000 1.193 32 A CA -0.072 51.930 52.037 -0.059 0.000 0.879 32 A CB 0.294 19.270 19.000 -0.041 0.000 0.911 32 A HN 0.292 nan 8.150 nan 0.000 0.492 33 N N 0.981 119.673 118.700 -0.013 0.000 2.726 33 N HA 0.229 4.968 4.740 -0.001 0.000 0.253 33 N C -3.147 172.374 175.510 0.018 0.000 1.530 33 N CA -1.026 52.027 53.050 0.005 0.000 0.772 33 N CB 1.421 39.914 38.487 0.009 0.000 1.220 33 N HN 0.051 nan 8.380 nan 0.000 0.508 34 P HA -0.049 nan 4.420 nan 0.000 0.267 34 P C -0.588 176.734 177.300 0.036 0.000 1.201 34 P CA 0.378 63.503 63.100 0.042 0.000 0.775 34 P CB 0.605 32.333 31.700 0.046 0.000 0.854 35 Q N 2.467 122.291 119.800 0.041 0.000 3.122 35 Q HA 0.170 4.509 4.340 -0.001 0.000 0.282 35 Q C -1.941 174.079 176.000 0.033 0.000 0.947 35 Q CA -1.424 54.400 55.803 0.034 0.000 0.812 35 Q CB 1.167 29.927 28.738 0.037 0.000 1.333 35 Q HN 0.340 nan 8.270 nan 0.000 0.430 36 P HA -0.163 nan 4.420 nan 0.000 0.218 36 P C 0.571 177.881 177.300 0.016 0.000 1.146 36 P CA 1.356 64.472 63.100 0.027 0.000 0.813 36 P CB 0.484 32.197 31.700 0.022 0.000 0.778 37 E N -1.798 118.407 120.200 0.008 0.000 2.624 37 E HA 0.104 4.454 4.350 -0.001 0.000 0.210 37 E C 1.346 177.940 176.600 -0.009 0.000 0.997 37 E CA -0.346 56.046 56.400 -0.013 0.000 0.999 37 E CB -0.315 29.371 29.700 -0.023 0.000 1.040 37 E HN 0.137 nan 8.360 nan 0.000 0.469 38 L N 0.195 121.426 121.223 0.013 0.000 2.079 38 L HA -0.077 4.262 4.340 -0.001 0.000 0.210 38 L C 1.267 178.155 176.870 0.029 0.000 1.081 38 L CA 1.828 56.684 54.840 0.026 0.000 0.752 38 L CB -0.101 41.981 42.059 0.040 0.000 0.896 38 L HN 0.104 nan 8.230 nan 0.000 0.433 39 L N -0.415 120.819 121.223 0.018 0.000 3.110 39 L HA 0.203 4.542 4.340 -0.001 0.000 0.266 39 L C 0.520 177.383 176.870 -0.012 0.000 1.257 39 L CA -0.387 54.467 54.840 0.023 0.000 1.038 39 L CB -0.105 41.973 42.059 0.032 0.000 1.395 39 L HN 0.068 nan 8.230 nan 0.000 0.566 40 K N 0.510 120.867 120.400 -0.072 0.000 2.561 40 K HA -0.111 4.208 4.320 -0.001 0.000 0.280 40 K C 0.409 176.892 176.600 -0.195 0.000 0.975 40 K CA 0.898 57.046 56.287 -0.232 0.000 1.024 40 K CB 0.087 32.364 32.500 -0.371 0.000 0.883 40 K HN 0.343 nan 8.250 nan 0.000 0.496 41 H N -0.512 118.579 119.070 0.035 0.000 3.641 41 H HA -0.154 4.401 4.556 -0.002 0.000 0.193 41 H C -0.569 174.778 175.328 0.032 0.000 1.013 41 H CA 1.096 57.164 56.048 0.033 0.000 1.212 41 H CB -0.614 29.167 29.762 0.032 0.000 1.089 41 H HN 0.433 nan 8.280 nan 0.000 0.339 42 K N 1.822 122.284 120.400 0.104 0.000 2.258 42 K HA 0.441 4.760 4.320 -0.001 0.000 0.284 42 K C -0.069 176.560 176.600 0.048 0.000 1.051 42 K CA -0.367 55.963 56.287 0.071 0.000 0.923 42 K CB 1.785 34.315 32.500 0.050 0.000 1.046 42 K HN 0.011 nan 8.250 nan 0.000 0.474 43 V N 5.327 125.270 119.914 0.048 0.000 2.370 43 V HA 0.432 4.551 4.120 -0.001 0.000 0.283 43 V C 0.374 176.478 176.094 0.018 0.000 1.023 43 V CA -0.788 61.531 62.300 0.032 0.000 0.857 43 V CB 0.916 32.766 31.823 0.046 0.000 0.985 43 V HN 0.546 nan 8.190 nan 0.000 0.443 44 I N 3.510 124.073 120.570 -0.012 0.000 2.441 44 I HA 0.675 4.844 4.170 -0.001 0.000 0.295 44 I C 0.556 176.646 176.117 -0.045 0.000 0.994 44 I CA -0.730 60.551 61.300 -0.031 0.000 1.144 44 I CB 1.891 39.859 38.000 -0.054 0.000 1.314 44 I HN 0.649 nan 8.210 nan 0.000 0.445 45 A N 3.892 126.683 122.820 -0.049 0.000 2.362 45 A HA 0.361 4.680 4.320 -0.001 0.000 0.276 45 A C 0.183 177.684 177.584 -0.138 0.000 1.153 45 A CA -0.141 51.849 52.037 -0.077 0.000 0.813 45 A CB 0.508 19.478 19.000 -0.051 0.000 1.081 45 A HN 0.649 nan 8.150 nan 0.000 0.507 46 S N 2.385 117.995 115.700 -0.151 0.000 2.567 46 S HA 0.518 4.987 4.470 -0.001 0.000 0.262 46 S C 0.006 174.466 174.600 -0.234 0.000 1.237 46 S CA -0.004 58.142 58.200 -0.088 0.000 1.093 46 S CB -0.361 62.828 63.200 -0.019 0.000 1.095 46 S HN 1.300 nan 8.310 nan 0.000 0.489 47 A N 5.150 127.732 122.820 -0.395 0.000 2.444 47 A HA 0.662 4.981 4.320 -0.001 0.000 0.332 47 A C -0.839 176.367 177.584 -0.630 0.000 1.430 47 A CA -0.414 51.084 52.037 -0.898 0.000 0.975 47 A CB -0.334 18.363 19.000 -0.505 0.000 1.147 47 A HN 0.706 nan 8.150 nan 0.000 0.524 48 F N 2.265 121.837 119.950 -0.629 0.000 2.347 48 F HA 0.432 4.957 4.527 -0.003 0.000 0.366 48 F C 0.284 176.075 175.800 -0.015 0.000 1.107 48 F CA -0.624 57.283 58.000 -0.155 0.000 1.058 48 F CB 1.213 40.157 39.000 -0.094 0.000 1.236 48 F HN 0.624 nan 8.300 nan 0.000 0.456 49 F N 0.589 120.674 119.950 0.225 0.000 2.743 49 F HA 0.102 4.627 4.527 -0.004 0.000 0.297 49 F C 1.079 176.898 175.800 0.032 0.000 1.131 49 F CA -0.035 58.045 58.000 0.134 0.000 1.426 49 F CB -0.096 38.886 39.000 -0.030 0.000 1.116 49 F HN 0.389 nan 8.300 nan 0.000 0.583 50 E N -0.116 120.220 120.200 0.227 0.000 2.447 50 E HA 0.747 5.096 4.350 -0.001 0.000 0.258 50 E C -0.780 175.933 176.600 0.188 0.000 0.916 50 E CA -1.400 55.091 56.400 0.152 0.000 0.846 50 E CB 1.113 30.867 29.700 0.089 0.000 1.517 50 E HN -0.125 nan 8.360 nan 0.000 0.418 51 A N 0.407 123.305 122.820 0.129 0.000 2.366 51 A HA 0.542 4.861 4.320 -0.001 0.000 0.249 51 A C -0.078 177.586 177.584 0.134 0.000 1.084 51 A CA 0.262 52.363 52.037 0.107 0.000 0.794 51 A CB 0.642 19.680 19.000 0.064 0.000 1.034 51 A HN 0.489 nan 8.150 nan 0.000 0.491 52 S N -0.529 115.211 115.700 0.068 0.000 2.580 52 S HA 0.552 5.021 4.470 -0.001 0.000 0.281 52 S C 0.109 174.685 174.600 -0.039 0.000 1.129 52 S CA 0.163 58.393 58.200 0.049 0.000 0.862 52 S CB 1.015 64.265 63.200 0.083 0.000 1.090 52 S HN 0.811 nan 8.310 nan 0.000 0.451 53 T N 3.303 117.853 114.554 -0.005 0.000 3.397 53 T HA 0.238 4.587 4.350 -0.001 0.000 0.233 53 T C 1.706 176.393 174.700 -0.021 0.000 0.969 53 T CA 0.094 62.177 62.100 -0.028 0.000 1.316 53 T CB -0.413 68.453 68.868 -0.004 0.000 1.175 53 T HN 0.560 nan 8.240 nan 0.000 0.381 54 R N 1.218 121.733 120.500 0.026 0.000 2.103 54 R HA -0.100 4.239 4.340 -0.001 0.000 0.234 54 R C 2.651 178.984 176.300 0.054 0.000 1.132 54 R CA 2.338 58.459 56.100 0.035 0.000 0.925 54 R CB -1.021 29.320 30.300 0.067 0.000 0.842 54 R HN 0.327 nan 8.270 nan 0.000 0.430 55 T N 0.378 115.015 114.554 0.139 0.000 2.652 55 T HA -0.228 4.121 4.350 -0.001 0.000 0.267 55 T C 1.804 176.655 174.700 0.251 0.000 1.039 55 T CA 1.727 63.987 62.100 0.266 0.000 1.153 55 T CB -0.276 68.871 68.868 0.465 0.000 0.863 55 T HN 0.306 nan 8.240 nan 0.000 0.428 56 R N 0.611 121.079 120.500 -0.054 0.000 2.062 56 R HA 0.012 4.351 4.340 -0.001 0.000 0.231 56 R C 2.516 178.738 176.300 -0.130 0.000 1.136 56 R CA 1.174 57.017 56.100 -0.429 0.000 0.948 56 R CB -0.462 29.079 30.300 -1.265 0.000 0.845 56 R HN 0.349 nan 8.270 nan 0.000 0.430 57 L N 0.792 121.947 121.223 -0.113 0.000 1.994 57 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 57 L C 2.795 179.661 176.870 -0.006 0.000 1.071 57 L CA 1.754 56.562 54.840 -0.053 0.000 0.745 57 L CB -0.744 41.280 42.059 -0.058 0.000 0.892 57 L HN 0.407 nan 8.230 nan 0.000 0.431 58 S N -0.187 115.504 115.700 -0.015 0.000 2.374 58 S HA -0.247 4.222 4.470 -0.001 0.000 0.227 58 S C 1.982 176.576 174.600 -0.010 0.000 1.037 58 S CA 1.230 59.397 58.200 -0.056 0.000 1.024 58 S CB -0.823 62.310 63.200 -0.111 0.000 0.861 58 S HN 0.252 nan 8.310 nan 0.000 0.456 59 F N 2.286 122.229 119.950 -0.012 0.000 2.113 59 F HA 0.132 4.658 4.527 -0.002 0.000 0.297 59 F C 2.616 178.403 175.800 -0.023 0.000 1.103 59 F CA 1.247 59.255 58.000 0.014 0.000 1.248 59 F CB -0.665 38.395 39.000 0.099 0.000 0.999 59 F HN 0.285 nan 8.300 nan 0.000 0.475 60 E N -1.099 119.211 120.200 0.184 0.000 2.106 60 E HA -0.164 4.185 4.350 -0.001 0.000 0.192 60 E C 2.078 178.709 176.600 0.052 0.000 0.984 60 E CA 1.698 58.128 56.400 0.050 0.000 0.806 60 E CB -0.207 29.511 29.700 0.030 0.000 0.750 60 E HN 0.297 nan 8.360 nan 0.000 0.458 61 T N 0.338 114.945 114.554 0.087 0.000 2.708 61 T HA -0.148 4.201 4.350 -0.001 0.000 0.266 61 T C 2.109 176.843 174.700 0.057 0.000 1.037 61 T CA 1.340 63.495 62.100 0.092 0.000 1.146 61 T CB -0.238 68.641 68.868 0.018 0.000 0.865 61 T HN 0.042 nan 8.240 nan 0.000 0.435 62 S N 1.353 117.065 115.700 0.020 0.000 2.370 62 S HA -0.105 4.364 4.470 -0.001 0.000 0.226 62 S C 2.110 176.731 174.600 0.036 0.000 1.033 62 S CA 1.391 59.598 58.200 0.012 0.000 1.011 62 S CB -0.428 62.763 63.200 -0.014 0.000 0.852 62 S HN 0.470 nan 8.310 nan 0.000 0.457 63 M N 0.326 119.935 119.600 0.016 0.000 2.159 63 M HA -0.121 4.358 4.480 -0.001 0.000 0.263 63 M C 2.014 178.249 176.300 -0.107 0.000 1.063 63 M CA 1.304 56.566 55.300 -0.063 0.000 1.110 63 M CB -0.631 31.880 32.600 -0.149 0.000 1.374 63 M HN 0.298 nan 8.290 nan 0.000 0.411 64 H N 0.230 119.318 119.070 0.031 0.000 2.395 64 H HA 0.060 4.615 4.556 -0.002 0.000 0.299 64 H C 2.164 177.499 175.328 0.013 0.000 1.070 64 H CA 1.107 57.163 56.048 0.015 0.000 1.356 64 H CB -0.220 29.545 29.762 0.005 0.000 1.401 64 H HN 0.274 nan 8.280 nan 0.000 0.524 65 R N 0.850 121.425 120.500 0.125 0.000 2.241 65 R HA -0.015 4.324 4.340 -0.001 0.000 0.224 65 R C 1.493 177.831 176.300 0.064 0.000 1.101 65 R CA 0.429 56.577 56.100 0.081 0.000 0.995 65 R CB -0.218 30.120 30.300 0.064 0.000 0.870 65 R HN 0.346 nan 8.270 nan 0.000 0.463 66 L N -0.720 120.536 121.223 0.056 0.000 2.818 66 L HA 0.297 4.636 4.340 -0.001 0.000 0.243 66 L C 0.918 177.805 176.870 0.028 0.000 1.185 66 L CA 0.172 55.037 54.840 0.042 0.000 0.988 66 L CB 0.408 42.494 42.059 0.044 0.000 1.292 66 L HN 0.237 nan 8.230 nan 0.000 0.519 67 G N 0.488 109.312 108.800 0.041 0.000 2.159 67 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.256 67 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.256 67 G C 0.437 175.345 174.900 0.014 0.000 0.977 67 G CA 0.157 45.273 45.100 0.027 0.000 0.652 67 G HN 0.527 nan 8.290 nan 0.000 0.531 68 A N -0.458 122.365 122.820 0.005 0.000 2.272 68 A HA 0.843 5.162 4.320 -0.001 0.000 0.275 68 A C 0.702 178.273 177.584 -0.022 0.000 1.096 68 A CA 0.807 52.834 52.037 -0.018 0.000 0.822 68 A CB 0.821 19.799 19.000 -0.037 0.000 1.088 68 A HN 0.984 nan 8.150 nan 0.000 0.495 69 S N -1.444 114.247 115.700 -0.015 0.000 2.568 69 S HA 0.626 5.095 4.470 -0.001 0.000 0.302 69 S C -0.842 173.735 174.600 -0.040 0.000 1.082 69 S CA -0.464 57.743 58.200 0.011 0.000 1.009 69 S CB 1.622 64.855 63.200 0.055 0.000 1.069 69 S HN 0.622 nan 8.310 nan 0.000 0.500 70 V N 2.843 122.748 119.914 -0.016 0.000 2.487 70 V HA 0.659 4.778 4.120 -0.001 0.000 0.298 70 V C -0.339 175.758 176.094 0.005 0.000 1.028 70 V CA -0.731 61.544 62.300 -0.041 0.000 0.860 70 V CB 1.410 33.184 31.823 -0.081 0.000 0.991 70 V HN 0.738 nan 8.190 nan 0.000 0.427 71 V N 1.603 121.513 119.914 -0.007 0.000 2.864 71 V HA 1.161 5.281 4.120 -0.001 0.000 0.314 71 V C 0.177 176.251 176.094 -0.033 0.000 1.073 71 V CA 0.198 62.502 62.300 0.005 0.000 0.956 71 V CB 1.392 33.233 31.823 0.029 0.000 1.023 71 V HN 1.386 nan 8.190 nan 0.000 0.435 72 G N 1.812 110.597 108.800 -0.025 0.000 2.367 72 G HA2 0.574 4.533 3.960 -0.001 0.000 0.272 72 G HA3 0.574 4.533 3.960 -0.001 0.000 0.272 72 G C -1.542 173.332 174.900 -0.042 0.000 1.271 72 G CA -0.052 44.950 45.100 -0.164 0.000 0.893 72 G HN 2.074 nan 8.290 nan 0.000 0.485 73 F N -1.632 118.302 119.950 -0.026 0.000 2.665 73 F HA 0.712 5.239 4.527 -0.000 0.000 0.308 73 F C 0.644 176.422 175.800 -0.037 0.000 1.112 73 F CA -0.334 57.634 58.000 -0.053 0.000 0.972 73 F CB 1.341 40.279 39.000 -0.102 0.000 1.295 73 F HN 0.555 nan 8.300 nan 0.000 0.440 74 S N -1.002 114.804 115.700 0.176 0.000 2.517 74 S HA 0.195 4.664 4.470 -0.001 0.000 0.214 74 S C -0.388 174.308 174.600 0.161 0.000 0.991 74 S CA 0.457 58.716 58.200 0.098 0.000 0.906 74 S CB -0.453 62.746 63.200 -0.001 0.000 0.789 74 S HN 0.848 nan 8.310 nan 0.000 0.513 75 D N 0.323 120.832 120.400 0.183 0.000 2.609 75 D HA 0.217 4.856 4.640 -0.001 0.000 0.239 75 D C 0.164 176.468 176.300 0.007 0.000 1.229 75 D CA -0.472 53.601 54.000 0.121 0.000 0.808 75 D CB 1.052 41.893 40.800 0.068 0.000 1.448 75 D HN -0.014 nan 8.370 nan 0.000 0.433 76 S N -0.316 115.366 115.700 -0.030 0.000 2.595 76 S HA 0.055 4.524 4.470 -0.001 0.000 0.235 76 S C 1.829 176.357 174.600 -0.121 0.000 0.974 76 S CA 0.471 58.587 58.200 -0.141 0.000 0.942 76 S CB -0.460 62.815 63.200 0.124 0.000 0.766 76 S HN 0.682 nan 8.310 nan 0.000 0.536 77 A N 2.101 124.881 122.820 -0.066 0.000 2.125 77 A HA -0.016 4.303 4.320 -0.001 0.000 0.219 77 A C 1.553 179.099 177.584 -0.063 0.000 1.156 77 A CA 1.342 53.352 52.037 -0.045 0.000 0.671 77 A CB -0.465 18.523 19.000 -0.018 0.000 0.794 77 A HN 0.665 nan 8.150 nan 0.000 0.459 78 N N -1.726 116.912 118.700 -0.104 0.000 2.116 78 N HA 0.079 4.818 4.740 -0.001 0.000 0.230 78 N C 0.147 175.577 175.510 -0.134 0.000 1.326 78 N CA 0.493 53.489 53.050 -0.090 0.000 0.867 78 N CB 0.875 39.330 38.487 -0.053 0.000 1.174 78 N HN 0.439 nan 8.380 nan 0.000 0.506 79 T N -2.635 111.780 114.554 -0.231 0.000 2.732 79 T HA 0.214 4.563 4.350 -0.001 0.000 0.287 79 T C 1.178 175.801 174.700 -0.128 0.000 0.993 79 T CA -0.396 61.547 62.100 -0.261 0.000 0.966 79 T CB 1.108 69.679 68.868 -0.495 0.000 1.047 79 T HN -0.183 nan 8.240 nan 0.000 0.527 80 S N -0.186 115.461 115.700 -0.089 0.000 2.603 80 S HA 0.112 4.581 4.470 -0.001 0.000 0.220 80 S C 1.596 176.175 174.600 -0.035 0.000 0.967 80 S CA -0.193 57.980 58.200 -0.045 0.000 0.920 80 S CB -0.590 62.597 63.200 -0.022 0.000 0.773 80 S HN 0.600 nan 8.310 nan 0.000 0.529 81 L N 1.125 122.325 121.223 -0.039 0.000 2.162 81 L HA 0.175 4.514 4.340 -0.001 0.000 0.205 81 L C 2.163 179.029 176.870 -0.007 0.000 1.086 81 L CA 1.002 55.841 54.840 -0.002 0.000 0.778 81 L CB -0.689 41.412 42.059 0.070 0.000 0.928 81 L HN 0.356 nan 8.230 nan 0.000 0.446 82 G N -0.206 108.575 108.800 -0.031 0.000 2.424 82 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.214 82 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.214 82 G C 1.474 176.359 174.900 -0.024 0.000 1.202 82 G CA 0.383 45.468 45.100 -0.027 0.000 0.793 82 G HN 0.137 nan 8.290 nan 0.000 0.534 83 K N 0.382 120.763 120.400 -0.032 0.000 2.262 83 K HA 0.130 4.449 4.320 -0.001 0.000 0.200 83 K C 1.854 178.443 176.600 -0.019 0.000 1.049 83 K CA 0.607 56.879 56.287 -0.024 0.000 0.979 83 K CB 0.233 32.717 32.500 -0.026 0.000 0.773 83 K HN 0.300 nan 8.250 nan 0.000 0.474 84 K N -0.549 119.838 120.400 -0.021 0.000 2.374 84 K HA 0.160 4.479 4.320 -0.001 0.000 0.202 84 K C 0.371 176.961 176.600 -0.017 0.000 1.040 84 K CA 0.402 56.679 56.287 -0.017 0.000 1.085 84 K CB 1.147 33.638 32.500 -0.016 0.000 0.873 84 K HN 0.172 nan 8.250 nan 0.000 0.539 85 G N 2.970 111.759 108.800 -0.017 0.000 2.198 85 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.257 85 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.257 85 G C -0.273 174.612 174.900 -0.024 0.000 1.042 85 G CA 0.318 45.407 45.100 -0.018 0.000 0.791 85 G HN 0.463 nan 8.290 nan 0.000 0.502 86 E N 1.047 121.232 120.200 -0.025 0.000 2.373 86 E HA 0.467 4.816 4.350 -0.001 0.000 0.267 86 E C 1.439 178.010 176.600 -0.049 0.000 1.032 86 E CA 0.107 56.487 56.400 -0.035 0.000 0.889 86 E CB 0.437 30.120 29.700 -0.027 0.000 0.984 86 E HN 0.460 nan 8.360 nan 0.000 0.425 87 T N 1.632 116.138 114.554 -0.080 0.000 2.802 87 T HA -0.025 4.324 4.350 -0.001 0.000 0.305 87 T C 1.083 175.698 174.700 -0.142 0.000 1.053 87 T CA -0.585 61.444 62.100 -0.119 0.000 1.058 87 T CB 0.743 69.511 68.868 -0.166 0.000 0.988 87 T HN 0.536 nan 8.240 nan 0.000 0.539 88 L N 1.500 122.612 121.223 -0.186 0.000 2.217 88 L HA 0.225 4.565 4.340 -0.001 0.000 0.211 88 L C 2.608 179.308 176.870 -0.283 0.000 1.107 88 L CA 1.917 56.625 54.840 -0.219 0.000 0.783 88 L CB -1.505 40.363 42.059 -0.318 0.000 0.919 88 L HN 0.926 nan 8.230 nan 0.000 0.442 89 A N -0.158 122.391 122.820 -0.451 0.000 1.841 89 A HA -0.255 4.064 4.320 -0.001 0.000 0.216 89 A C 1.994 179.210 177.584 -0.613 0.000 1.199 89 A CA 2.065 53.561 52.037 -0.900 0.000 0.621 89 A CB -1.108 17.050 19.000 -1.403 0.000 0.835 89 A HN 0.493 nan 8.150 nan 0.000 0.445 90 D N -0.647 119.515 120.400 -0.396 0.000 2.133 90 D HA -0.115 4.524 4.640 -0.001 0.000 0.195 90 D C 2.030 178.256 176.300 -0.123 0.000 0.997 90 D CA 1.876 55.755 54.000 -0.202 0.000 0.840 90 D CB -0.782 39.938 40.800 -0.133 0.000 0.947 90 D HN 0.443 nan 8.370 nan 0.000 0.452 91 T N 0.924 115.420 114.554 -0.097 0.000 2.720 91 T HA -0.111 4.238 4.350 -0.001 0.000 0.268 91 T C 1.924 176.633 174.700 0.014 0.000 1.037 91 T CA 0.553 62.655 62.100 0.003 0.000 1.144 91 T CB -0.028 68.895 68.868 0.091 0.000 0.864 91 T HN 0.089 nan 8.240 nan 0.000 0.444 92 I N 1.337 121.891 120.570 -0.027 0.000 2.163 92 I HA -0.092 4.077 4.170 -0.001 0.000 0.240 92 I C 2.680 178.791 176.117 -0.010 0.000 1.081 92 I CA 1.065 62.369 61.300 0.006 0.000 1.353 92 I CB -1.539 36.471 38.000 0.016 0.000 1.054 92 I HN 0.175 nan 8.210 nan 0.000 0.407 93 S N 0.969 116.659 115.700 -0.017 0.000 2.399 93 S HA -0.194 4.275 4.470 -0.001 0.000 0.235 93 S C 2.047 176.598 174.600 -0.082 0.000 1.063 93 S CA 2.152 60.354 58.200 0.003 0.000 1.070 93 S CB -0.492 62.715 63.200 0.011 0.000 0.904 93 S HN 0.502 nan 8.310 nan 0.000 0.456 94 V N -0.749 119.080 119.914 -0.141 0.000 2.500 94 V HA 0.151 4.270 4.120 -0.001 0.000 0.243 94 V C 1.871 177.585 176.094 -0.633 0.000 1.039 94 V CA 0.823 62.940 62.300 -0.305 0.000 1.053 94 V CB -0.816 30.885 31.823 -0.203 0.000 0.695 94 V HN 0.423 nan 8.190 nan 0.000 0.463 95 I N 2.707 123.064 120.570 -0.355 0.000 2.361 95 I HA -0.174 3.995 4.170 -0.001 0.000 0.251 95 I C 2.497 178.484 176.117 -0.216 0.000 1.133 95 I CA 1.933 63.073 61.300 -0.267 0.000 1.413 95 I CB -0.356 37.667 38.000 0.039 0.000 1.073 95 I HN 0.533 nan 8.210 nan 0.000 0.424 96 S N -0.768 114.841 115.700 -0.151 0.000 2.607 96 S HA -0.050 4.420 4.470 -0.001 0.000 0.224 96 S C 1.614 176.166 174.600 -0.081 0.000 0.969 96 S CA 0.717 58.878 58.200 -0.065 0.000 0.927 96 S CB -0.805 62.388 63.200 -0.011 0.000 0.772 96 S HN 0.571 nan 8.310 nan 0.000 0.533 97 T N -2.545 111.886 114.554 -0.204 0.000 3.086 97 T HA 0.256 4.605 4.350 -0.001 0.000 0.250 97 T C 0.909 175.658 174.700 0.080 0.000 1.074 97 T CA -0.150 61.891 62.100 -0.099 0.000 0.988 97 T CB -0.336 68.456 68.868 -0.127 0.000 0.988 97 T HN 0.374 nan 8.240 nan 0.000 0.530 98 Y N 1.541 121.861 120.300 0.034 0.000 2.594 98 Y HA 0.466 5.015 4.550 -0.002 0.000 0.283 98 Y C 1.338 177.253 175.900 0.025 0.000 1.140 98 Y CA -1.014 57.104 58.100 0.031 0.000 1.261 98 Y CB -0.280 38.201 38.460 0.035 0.000 1.358 98 Y HN 0.270 nan 8.280 nan 0.000 0.513 99 V N -2.039 117.981 119.914 0.177 0.000 3.177 99 V HA 0.497 4.616 4.120 -0.001 0.000 0.319 99 V C 0.318 176.447 176.094 0.058 0.000 1.125 99 V CA -0.690 61.672 62.300 0.103 0.000 1.029 99 V CB 1.875 33.746 31.823 0.080 0.000 1.119 99 V HN 0.018 nan 8.190 nan 0.000 0.452 100 D N 0.632 121.054 120.400 0.037 0.000 2.367 100 D HA 0.515 5.154 4.640 -0.001 0.000 0.207 100 D C 0.509 176.806 176.300 -0.004 0.000 1.034 100 D CA 1.380 55.392 54.000 0.019 0.000 0.861 100 D CB 1.295 42.110 40.800 0.025 0.000 0.943 100 D HN 0.990 nan 8.370 nan 0.000 0.515 101 A N 0.345 123.163 122.820 -0.004 0.000 2.594 101 A HA 0.589 4.908 4.320 -0.001 0.000 0.296 101 A C -1.654 175.911 177.584 -0.032 0.000 1.056 101 A CA -0.612 51.414 52.037 -0.019 0.000 0.693 101 A CB 0.915 19.898 19.000 -0.028 0.000 1.278 101 A HN 0.008 nan 8.150 nan 0.000 0.408 102 I N 1.689 122.236 120.570 -0.038 0.000 2.418 102 I HA 0.425 4.594 4.170 -0.001 0.000 0.287 102 I C -0.675 175.362 176.117 -0.134 0.000 1.008 102 I CA -0.934 60.325 61.300 -0.067 0.000 1.104 102 I CB 2.023 40.008 38.000 -0.024 0.000 1.264 102 I HN 0.355 nan 8.210 nan 0.000 0.438 103 V N 7.660 127.437 119.914 -0.228 0.000 2.383 103 V HA 0.477 4.596 4.120 -0.001 0.000 0.275 103 V C 0.054 175.932 176.094 -0.360 0.000 1.036 103 V CA -0.369 61.713 62.300 -0.364 0.000 0.889 103 V CB 1.260 32.709 31.823 -0.623 0.000 0.985 103 V HN 0.741 nan 8.190 nan 0.000 0.459 104 M N 4.771 124.169 119.600 -0.335 0.000 2.327 104 M HA 0.704 5.183 4.480 -0.001 0.000 0.298 104 M C -0.882 175.190 176.300 -0.380 0.000 1.065 104 M CA -0.690 54.410 55.300 -0.334 0.000 0.916 104 M CB 2.172 34.759 32.600 -0.023 0.000 1.630 104 M HN 0.478 nan 8.290 nan 0.000 0.442 105 R N 2.073 122.225 120.500 -0.580 0.000 2.514 105 R HA 0.581 4.920 4.340 -0.001 0.000 0.301 105 R C -1.666 174.697 176.300 0.105 0.000 0.962 105 R CA -0.361 55.573 56.100 -0.277 0.000 0.882 105 R CB 1.210 31.291 30.300 -0.365 0.000 1.143 105 R HN 0.939 nan 8.270 nan 0.000 0.452 106 H N 4.079 123.153 119.070 0.005 0.000 2.996 106 H HA 0.273 4.829 4.556 0.001 0.000 0.368 106 H C -2.353 172.980 175.328 0.007 0.000 1.185 106 H CA -1.963 54.101 56.048 0.026 0.000 1.160 106 H CB 2.862 32.549 29.762 -0.125 0.000 1.820 106 H HN 0.407 nan 8.280 nan 0.000 0.547 107 P HA -0.048 nan 4.420 nan 0.000 0.219 107 P C -0.178 177.194 177.300 0.121 0.000 1.150 107 P CA 0.874 63.964 63.100 -0.017 0.000 0.814 107 P CB 0.509 32.137 31.700 -0.119 0.000 0.787 108 Q N 0.526 120.524 119.800 0.329 0.000 2.286 108 Q HA 0.171 4.510 4.340 -0.001 0.000 0.257 108 Q C -0.262 175.798 176.000 0.100 0.000 0.941 108 Q CA 0.100 56.014 55.803 0.186 0.000 0.912 108 Q CB -0.029 28.793 28.738 0.138 0.000 1.192 108 Q HN 0.085 nan 8.270 nan 0.000 0.410 109 E N 0.664 120.899 120.200 0.059 0.000 2.465 109 E HA 0.314 4.663 4.350 -0.001 0.000 0.260 109 E C 0.864 177.449 176.600 -0.025 0.000 0.980 109 E CA 1.342 57.758 56.400 0.027 0.000 0.927 109 E CB 0.274 29.992 29.700 0.031 0.000 0.934 109 E HN 0.786 nan 8.360 nan 0.000 0.459 110 G N 1.931 110.702 108.800 -0.050 0.000 2.201 110 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.212 110 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.212 110 G C 1.147 175.964 174.900 -0.139 0.000 0.994 110 G CA 0.413 45.462 45.100 -0.084 0.000 0.644 110 G HN 0.661 nan 8.290 nan 0.000 0.508 111 A N 0.682 123.379 122.820 -0.204 0.000 1.908 111 A HA 0.329 4.648 4.320 -0.001 0.000 0.218 111 A C 2.823 180.266 177.584 -0.235 0.000 1.181 111 A CA 3.071 54.889 52.037 -0.365 0.000 0.627 111 A CB -0.893 17.700 19.000 -0.679 0.000 0.818 111 A HN 1.805 nan 8.150 nan 0.000 0.445 112 A N -0.351 122.380 122.820 -0.148 0.000 1.873 112 A HA -0.107 4.213 4.320 -0.001 0.000 0.215 112 A C 2.166 179.674 177.584 -0.127 0.000 1.186 112 A CA 2.052 54.021 52.037 -0.114 0.000 0.616 112 A CB -0.469 18.491 19.000 -0.068 0.000 0.823 112 A HN 0.487 nan 8.150 nan 0.000 0.442 113 R N -0.005 120.428 120.500 -0.112 0.000 2.094 113 R HA -0.137 4.202 4.340 -0.001 0.000 0.239 113 R C 1.996 178.225 176.300 -0.118 0.000 1.137 113 R CA 2.040 58.071 56.100 -0.116 0.000 0.943 113 R CB -1.005 29.243 30.300 -0.088 0.000 0.850 113 R HN 0.494 nan 8.270 nan 0.000 0.433 114 L N -0.199 120.966 121.223 -0.096 0.000 2.079 114 L HA -0.126 4.213 4.340 -0.001 0.000 0.210 114 L C 2.161 179.052 176.870 0.035 0.000 1.081 114 L CA 1.922 56.744 54.840 -0.030 0.000 0.752 114 L CB -0.495 41.531 42.059 -0.054 0.000 0.896 114 L HN 0.368 nan 8.230 nan 0.000 0.433 115 A N -0.571 122.219 122.820 -0.050 0.000 1.933 115 A HA -0.235 4.084 4.320 -0.001 0.000 0.218 115 A C 2.364 179.915 177.584 -0.054 0.000 1.175 115 A CA 2.121 54.146 52.037 -0.020 0.000 0.628 115 A CB -1.294 17.666 19.000 -0.067 0.000 0.814 115 A HN 0.631 nan 8.150 nan 0.000 0.444 116 T N -2.036 112.379 114.554 -0.232 0.000 2.929 116 T HA -0.107 4.242 4.350 -0.001 0.000 0.271 116 T C 1.296 175.864 174.700 -0.220 0.000 1.085 116 T CA 1.571 63.398 62.100 -0.454 0.000 1.125 116 T CB -0.373 67.974 68.868 -0.870 0.000 0.874 116 T HN 0.624 nan 8.240 nan 0.000 0.494 117 E N -0.490 119.610 120.200 -0.167 0.000 2.502 117 E HA 0.182 4.531 4.350 -0.001 0.000 0.194 117 E C 0.335 176.601 176.600 -0.557 0.000 1.062 117 E CA 0.340 56.554 56.400 -0.309 0.000 0.867 117 E CB 0.022 29.521 29.700 -0.336 0.000 0.888 117 E HN 0.654 nan 8.360 nan 0.000 0.510 118 F N -1.719 118.186 119.950 -0.074 0.000 2.880 118 F HA 0.051 4.578 4.527 -0.000 0.000 0.346 118 F C 1.927 177.702 175.800 -0.043 0.000 1.054 118 F CA -0.032 57.935 58.000 -0.055 0.000 1.151 118 F CB 0.653 39.616 39.000 -0.063 0.000 1.066 118 F HN -0.068 nan 8.300 nan 0.000 0.566 119 S N -0.572 115.187 115.700 0.099 0.000 2.603 119 S HA 0.398 4.867 4.470 -0.001 0.000 0.220 119 S C 1.621 176.260 174.600 0.066 0.000 0.967 119 S CA 0.524 58.770 58.200 0.077 0.000 0.920 119 S CB -0.602 62.644 63.200 0.077 0.000 0.773 119 S HN 0.558 nan 8.310 nan 0.000 0.529 120 G N 3.504 112.332 108.800 0.047 0.000 2.591 120 G HA2 -0.443 3.516 3.960 -0.001 0.000 0.298 120 G HA3 -0.443 3.516 3.960 -0.001 0.000 0.298 120 G C 0.375 175.302 174.900 0.045 0.000 1.195 120 G CA 0.376 45.494 45.100 0.030 0.000 0.989 120 G HN 0.862 nan 8.290 nan 0.000 0.551 121 N N 0.608 119.317 118.700 0.015 0.000 2.370 121 N HA 0.221 4.960 4.740 -0.001 0.000 0.198 121 N C 0.437 175.927 175.510 -0.034 0.000 1.156 121 N CA 0.860 53.899 53.050 -0.018 0.000 0.839 121 N CB 0.217 38.690 38.487 -0.024 0.000 0.989 121 N HN 0.639 nan 8.380 nan 0.000 0.468 122 V N 2.027 121.951 119.914 0.017 0.000 2.406 122 V HA 0.328 4.447 4.120 -0.001 0.000 0.272 122 V C -2.197 173.942 176.094 0.074 0.000 1.043 122 V CA -1.695 60.615 62.300 0.017 0.000 0.915 122 V CB 1.270 33.110 31.823 0.030 0.000 0.988 122 V HN 0.071 nan 8.190 nan 0.000 0.466 123 P HA 0.209 nan 4.420 nan 0.000 0.276 123 P C -0.710 176.693 177.300 0.171 0.000 1.230 123 P CA -0.073 63.037 63.100 0.018 0.000 0.776 123 P CB 0.754 32.388 31.700 -0.109 0.000 0.888 124 V N 4.998 125.154 119.914 0.403 0.000 2.394 124 V HA 0.328 4.448 4.120 -0.001 0.000 0.282 124 V C 0.200 176.354 176.094 0.100 0.000 1.031 124 V CA -0.487 61.895 62.300 0.136 0.000 0.881 124 V CB 1.017 32.836 31.823 -0.008 0.000 0.982 124 V HN 0.320 nan 8.190 nan 0.000 0.451 125 L N 3.984 125.215 121.223 0.014 0.000 2.298 125 L HA 0.518 4.857 4.340 -0.001 0.000 0.284 125 L C -0.090 176.781 176.870 0.001 0.000 1.013 125 L CA -0.597 54.263 54.840 0.034 0.000 0.824 125 L CB 1.473 43.547 42.059 0.025 0.000 1.221 125 L HN 0.562 nan 8.230 nan 0.000 0.418 126 N N 2.531 121.267 118.700 0.059 0.000 2.401 126 N HA 0.245 4.984 4.740 -0.001 0.000 0.255 126 N C 0.392 175.964 175.510 0.104 0.000 1.110 126 N CA -0.038 53.036 53.050 0.039 0.000 0.949 126 N CB 1.727 40.242 38.487 0.048 0.000 1.110 126 N HN 0.729 nan 8.380 nan 0.000 0.490 127 A N 2.506 125.335 122.820 0.016 0.000 2.379 127 A HA 0.510 4.830 4.320 -0.001 0.000 0.236 127 A C 0.672 178.218 177.584 -0.063 0.000 1.272 127 A CA 0.265 52.367 52.037 0.108 0.000 0.886 127 A CB -0.666 18.338 19.000 0.007 0.000 0.962 127 A HN 0.888 nan 8.150 nan 0.000 0.504 128 G N 1.029 109.767 108.800 -0.104 0.000 2.944 128 G HA2 0.307 4.266 3.960 -0.001 0.000 0.471 128 G HA3 0.307 4.266 3.960 -0.001 0.000 0.471 128 G C -1.505 173.361 174.900 -0.057 0.000 1.388 128 G CA -0.285 44.704 45.100 -0.185 0.000 1.087 128 G HN 0.426 nan 8.290 nan 0.000 0.596 129 D N 2.045 122.439 120.400 -0.010 0.000 2.464 129 D HA 0.576 5.216 4.640 -0.001 0.000 0.243 129 D C 1.261 177.596 176.300 0.058 0.000 1.104 129 D CA 0.468 54.487 54.000 0.031 0.000 0.883 129 D CB 0.728 41.531 40.800 0.006 0.000 1.050 129 D HN 1.735 nan 8.370 nan 0.000 0.524 130 G N 3.150 111.994 108.800 0.073 0.000 2.634 130 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.309 130 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.309 130 G C 0.830 175.793 174.900 0.104 0.000 1.265 130 G CA 1.033 46.186 45.100 0.087 0.000 0.998 130 G HN 1.128 nan 8.290 nan 0.000 0.551 131 S N 0.693 116.489 115.700 0.160 0.000 2.577 131 S HA 0.203 4.672 4.470 -0.001 0.000 0.219 131 S C 1.385 176.158 174.600 0.289 0.000 0.962 131 S CA 1.029 59.367 58.200 0.229 0.000 0.921 131 S CB 0.347 63.767 63.200 0.367 0.000 0.789 131 S HN 0.826 nan 8.310 nan 0.000 0.497 132 N N 1.887 120.712 118.700 0.208 0.000 2.174 132 N HA 0.039 4.778 4.740 -0.001 0.000 0.191 132 N C 0.206 175.881 175.510 0.276 0.000 1.059 132 N CA 1.155 54.339 53.050 0.223 0.000 0.889 132 N CB -0.044 38.496 38.487 0.089 0.000 1.069 132 N HN 0.327 nan 8.380 nan 0.000 0.461 133 Q N -0.784 119.114 119.800 0.163 0.000 2.394 133 Q HA 0.206 4.545 4.340 -0.001 0.000 0.273 133 Q C -1.264 174.842 176.000 0.177 0.000 1.089 133 Q CA -0.479 55.428 55.803 0.172 0.000 0.812 133 Q CB 1.927 30.744 28.738 0.131 0.000 1.353 133 Q HN 0.519 nan 8.270 nan 0.000 0.438 134 H N 2.033 121.169 119.070 0.110 0.000 2.514 134 H HA 0.268 4.823 4.556 -0.001 0.000 0.226 134 H C -2.143 173.260 175.328 0.124 0.000 1.421 134 H CA -2.186 53.933 56.048 0.117 0.000 1.394 134 H CB 0.654 30.484 29.762 0.113 0.000 1.701 134 H HN 0.286 nan 8.280 nan 0.000 0.515 135 P HA -0.121 nan 4.420 nan 0.000 0.216 135 P C 1.637 179.033 177.300 0.160 0.000 1.153 135 P CA 1.678 64.893 63.100 0.192 0.000 0.848 135 P CB 0.127 31.931 31.700 0.172 0.000 0.787 136 T N -3.214 111.461 114.554 0.202 0.000 3.035 136 T HA -0.146 4.203 4.350 -0.001 0.000 0.268 136 T C 1.989 176.675 174.700 -0.024 0.000 1.109 136 T CA 0.981 63.141 62.100 0.101 0.000 1.119 136 T CB -0.713 68.222 68.868 0.113 0.000 0.900 136 T HN 0.025 nan 8.240 nan 0.000 0.503 137 Q N 1.158 120.863 119.800 -0.158 0.000 2.137 137 Q HA 0.012 4.351 4.340 -0.001 0.000 0.198 137 Q C 2.315 178.282 176.000 -0.055 0.000 0.960 137 Q CA 1.766 57.399 55.803 -0.282 0.000 0.847 137 Q CB -0.827 27.422 28.738 -0.815 0.000 0.915 137 Q HN 0.478 nan 8.270 nan 0.000 0.448 138 T N 0.876 115.431 114.554 0.002 0.000 2.833 138 T HA -0.059 4.290 4.350 -0.001 0.000 0.269 138 T C 1.546 176.306 174.700 0.100 0.000 1.054 138 T CA 1.148 63.290 62.100 0.070 0.000 1.135 138 T CB -0.153 68.767 68.868 0.087 0.000 0.869 138 T HN 0.225 nan 8.240 nan 0.000 0.466 139 L N 0.836 122.114 121.223 0.092 0.000 1.994 139 L HA -0.092 4.247 4.340 -0.001 0.000 0.208 139 L C 2.478 179.431 176.870 0.138 0.000 1.071 139 L CA 1.208 56.118 54.840 0.116 0.000 0.745 139 L CB -0.798 41.316 42.059 0.091 0.000 0.892 139 L HN 0.324 nan 8.230 nan 0.000 0.431 140 L N -2.166 119.105 121.223 0.080 0.000 2.083 140 L HA -0.149 4.190 4.340 -0.001 0.000 0.209 140 L C 1.880 178.872 176.870 0.202 0.000 1.083 140 L CA 1.697 56.598 54.840 0.101 0.000 0.752 140 L CB -1.160 40.901 42.059 0.003 0.000 0.899 140 L HN 0.079 nan 8.230 nan 0.000 0.433 141 D N 0.776 121.280 120.400 0.174 0.000 2.092 141 D HA -0.173 4.467 4.640 -0.001 0.000 0.193 141 D C 2.372 178.789 176.300 0.196 0.000 0.994 141 D CA 1.936 56.068 54.000 0.220 0.000 0.828 141 D CB -0.434 40.505 40.800 0.232 0.000 0.963 141 D HN 0.400 nan 8.370 nan 0.000 0.450 142 L N -0.317 121.001 121.223 0.159 0.000 1.989 142 L HA -0.180 4.159 4.340 -0.001 0.000 0.211 142 L C 2.435 179.382 176.870 0.129 0.000 1.071 142 L CA 1.004 55.905 54.840 0.100 0.000 0.749 142 L CB -0.553 41.565 42.059 0.098 0.000 0.890 142 L HN -0.007 nan 8.230 nan 0.000 0.431 143 F N 0.898 120.889 119.950 0.067 0.000 2.115 143 F HA -0.321 4.205 4.527 -0.001 0.000 0.300 143 F C 2.448 178.309 175.800 0.100 0.000 1.092 143 F CA 2.284 60.335 58.000 0.085 0.000 1.245 143 F CB -0.257 38.815 39.000 0.120 0.000 0.995 143 F HN 0.002 nan 8.300 nan 0.000 0.481 144 T N 0.895 115.664 114.554 0.359 0.000 2.857 144 T HA -0.073 4.276 4.350 -0.001 0.000 0.266 144 T C 2.070 176.849 174.700 0.132 0.000 1.048 144 T CA 1.499 63.791 62.100 0.319 0.000 1.139 144 T CB -0.310 68.783 68.868 0.375 0.000 0.874 144 T HN 0.248 nan 8.240 nan 0.000 0.455 145 I N 1.056 121.673 120.570 0.078 0.000 2.142 145 I HA -0.224 3.945 4.170 -0.001 0.000 0.240 145 I C 2.864 178.923 176.117 -0.096 0.000 1.078 145 I CA 1.399 62.691 61.300 -0.013 0.000 1.343 145 I CB -0.424 37.562 38.000 -0.023 0.000 1.046 145 I HN 0.259 nan 8.210 nan 0.000 0.405 146 Q N 1.016 120.737 119.800 -0.131 0.000 2.077 146 Q HA -0.318 4.022 4.340 -0.001 0.000 0.206 146 Q C 2.158 178.035 176.000 -0.205 0.000 0.989 146 Q CA 2.311 58.002 55.803 -0.188 0.000 0.853 146 Q CB -0.169 28.434 28.738 -0.226 0.000 0.907 146 Q HN 0.481 nan 8.270 nan 0.000 0.418 147 E N -0.923 119.135 120.200 -0.237 0.000 2.209 147 E HA -0.196 4.153 4.350 -0.001 0.000 0.196 147 E C 1.404 177.911 176.600 -0.155 0.000 0.993 147 E CA 1.723 58.006 56.400 -0.194 0.000 0.819 147 E CB 0.053 29.695 29.700 -0.096 0.000 0.745 147 E HN 0.575 nan 8.360 nan 0.000 0.477 148 T N -2.982 111.458 114.554 -0.190 0.000 2.990 148 T HA 0.115 4.464 4.350 -0.001 0.000 0.249 148 T C 1.503 176.069 174.700 -0.224 0.000 1.039 148 T CA -0.271 61.650 62.100 -0.297 0.000 1.036 148 T CB 0.457 69.027 68.868 -0.498 0.000 0.994 148 T HN 0.006 nan 8.240 nan 0.000 0.489 149 Q N 0.514 120.213 119.800 -0.167 0.000 2.217 149 Q HA 0.363 4.702 4.340 -0.001 0.000 0.217 149 Q C 1.752 177.684 176.000 -0.114 0.000 0.844 149 Q CA 0.636 56.360 55.803 -0.131 0.000 0.957 149 Q CB 0.844 29.514 28.738 -0.113 0.000 1.127 149 Q HN 0.685 nan 8.270 nan 0.000 0.503 150 G N 2.776 111.502 108.800 -0.123 0.000 2.245 150 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.264 150 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.264 150 G C 0.425 175.262 174.900 -0.105 0.000 0.985 150 G CA 1.041 46.076 45.100 -0.107 0.000 0.625 150 G HN 0.454 nan 8.290 nan 0.000 0.536 151 R N -1.560 118.870 120.500 -0.117 0.000 2.906 151 R HA 0.837 5.176 4.340 -0.001 0.000 0.258 151 R C 0.018 176.207 176.300 -0.186 0.000 1.156 151 R CA -0.801 55.225 56.100 -0.123 0.000 0.996 151 R CB 0.365 30.612 30.300 -0.088 0.000 1.259 151 R HN 0.295 nan 8.270 nan 0.000 0.462 152 L N -0.497 120.581 121.223 -0.241 0.000 3.360 152 L HA 0.358 4.698 4.340 -0.001 0.000 0.303 152 L C -0.827 175.865 176.870 -0.298 0.000 1.218 152 L CA -0.275 54.311 54.840 -0.423 0.000 1.059 152 L CB 0.857 42.351 42.059 -0.942 0.000 1.468 152 L HN 0.534 nan 8.230 nan 0.000 0.614 153 D N 0.479 120.807 120.400 -0.120 0.000 2.217 153 D HA 0.244 4.883 4.640 -0.001 0.000 0.248 153 D C -0.134 176.128 176.300 -0.063 0.000 1.008 153 D CA -0.388 53.600 54.000 -0.020 0.000 0.914 153 D CB 1.086 41.910 40.800 0.039 0.000 1.182 153 D HN -0.076 nan 8.370 nan 0.000 0.451 154 N N -0.015 118.644 118.700 -0.068 0.000 2.642 154 N HA -0.195 4.544 4.740 -0.001 0.000 0.269 154 N C -1.171 174.260 175.510 -0.131 0.000 1.073 154 N CA 0.441 53.427 53.050 -0.107 0.000 0.748 154 N CB -0.906 37.546 38.487 -0.057 0.000 0.894 154 N HN 0.315 nan 8.380 nan 0.000 0.548 155 L N 0.540 121.640 121.223 -0.204 0.000 2.354 155 L HA 0.464 4.804 4.340 -0.001 0.000 0.264 155 L C 0.145 176.848 176.870 -0.278 0.000 1.008 155 L CA -0.919 53.822 54.840 -0.165 0.000 0.819 155 L CB 1.632 43.599 42.059 -0.155 0.000 1.339 155 L HN 0.341 nan 8.230 nan 0.000 0.420 156 H N 2.031 121.050 119.070 -0.086 0.000 2.597 156 H HA 0.389 4.944 4.556 -0.002 0.000 0.303 156 H C -1.055 174.281 175.328 0.015 0.000 1.057 156 H CA -0.434 55.625 56.048 0.020 0.000 1.261 156 H CB 1.863 31.707 29.762 0.137 0.000 1.397 156 H HN 0.134 nan 8.280 nan 0.000 0.461 157 V N 3.013 122.947 119.914 0.034 0.000 2.407 157 V HA 0.379 4.498 4.120 -0.001 0.000 0.291 157 V C 0.281 176.504 176.094 0.215 0.000 1.018 157 V CA -0.838 61.482 62.300 0.033 0.000 0.842 157 V CB 1.273 33.001 31.823 -0.158 0.000 0.996 157 V HN 0.857 nan 8.190 nan 0.000 0.426 158 A N 6.506 129.459 122.820 0.221 0.000 2.304 158 A HA 0.929 5.248 4.320 -0.001 0.000 0.301 158 A C -0.362 177.367 177.584 0.241 0.000 1.132 158 A CA -0.448 51.723 52.037 0.223 0.000 0.819 158 A CB 0.781 19.814 19.000 0.056 0.000 1.094 158 A HN 0.814 nan 8.150 nan 0.000 0.492 159 M N 2.248 122.027 119.600 0.298 0.000 2.263 159 M HA 0.474 4.953 4.480 -0.001 0.000 0.295 159 M C -1.292 175.127 176.300 0.198 0.000 1.028 159 M CA -0.440 55.039 55.300 0.300 0.000 0.921 159 M CB 2.227 35.044 32.600 0.361 0.000 1.601 159 M HN 0.385 nan 8.290 nan 0.000 0.440 160 V N 1.564 121.545 119.914 0.112 0.000 2.914 160 V HA 1.005 5.124 4.120 -0.001 0.000 0.314 160 V C 0.400 176.506 176.094 0.021 0.000 1.084 160 V CA 0.027 62.319 62.300 -0.014 0.000 0.963 160 V CB 1.633 33.411 31.823 -0.074 0.000 1.025 160 V HN 1.124 nan 8.190 nan 0.000 0.432 161 G N 2.918 111.740 108.800 0.038 0.000 2.460 161 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.207 161 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.207 161 G C -0.730 174.247 174.900 0.128 0.000 1.170 161 G CA 0.100 45.281 45.100 0.133 0.000 1.151 161 G HN 0.872 nan 8.290 nan 0.000 0.575 162 D N 1.808 122.270 120.400 0.105 0.000 2.468 162 D HA 0.473 5.112 4.640 -0.001 0.000 0.218 162 D C 1.770 178.104 176.300 0.058 0.000 1.155 162 D CA -0.308 53.757 54.000 0.108 0.000 0.924 162 D CB -0.099 40.778 40.800 0.129 0.000 1.029 162 D HN 0.411 nan 8.370 nan 0.000 0.515 163 L N 2.754 123.985 121.223 0.013 0.000 2.341 163 L HA 0.029 4.368 4.340 -0.001 0.000 0.214 163 L C 2.342 179.191 176.870 -0.036 0.000 1.115 163 L CA 0.279 55.079 54.840 -0.067 0.000 0.820 163 L CB -0.137 41.824 42.059 -0.163 0.000 0.944 163 L HN 0.321 nan 8.230 nan 0.000 0.452 164 K N 0.743 121.124 120.400 -0.032 0.000 2.001 164 K HA -0.175 4.145 4.320 -0.001 0.000 0.208 164 K C 1.338 177.912 176.600 -0.044 0.000 1.048 164 K CA 1.627 57.844 56.287 -0.116 0.000 0.932 164 K CB -0.083 32.243 32.500 -0.289 0.000 0.715 164 K HN 0.169 nan 8.250 nan 0.000 0.437 165 Y N 0.047 120.402 120.300 0.092 0.000 2.524 165 Y HA 0.290 4.841 4.550 0.001 0.000 0.266 165 Y C 0.595 176.476 175.900 -0.031 0.000 1.180 165 Y CA -0.215 57.933 58.100 0.080 0.000 1.244 165 Y CB 0.981 39.468 38.460 0.046 0.000 1.125 165 Y HN 0.086 nan 8.280 nan 0.000 0.524 166 G N 0.702 109.444 108.800 -0.096 0.000 2.696 166 G HA2 0.247 4.207 3.960 -0.001 0.000 0.329 166 G HA3 0.247 4.207 3.960 -0.001 0.000 0.329 166 G C 0.748 175.294 174.900 -0.590 0.000 0.973 166 G CA -0.704 44.270 45.100 -0.209 0.000 1.257 166 G HN 0.494 nan 8.290 nan 0.000 0.456 167 R N 1.190 121.516 120.500 -0.289 0.000 2.170 167 R HA -0.173 4.166 4.340 -0.001 0.000 0.242 167 R C 2.334 178.612 176.300 -0.036 0.000 1.145 167 R CA 1.904 57.913 56.100 -0.151 0.000 0.984 167 R CB -1.047 29.299 30.300 0.075 0.000 0.869 167 R HN 0.487 nan 8.270 nan 0.000 0.455 168 T N 0.141 114.725 114.554 0.049 0.000 2.684 168 T HA -0.176 4.173 4.350 -0.001 0.000 0.267 168 T C 2.123 176.820 174.700 -0.006 0.000 1.036 168 T CA 1.756 63.934 62.100 0.129 0.000 1.148 168 T CB -0.749 68.260 68.868 0.235 0.000 0.863 168 T HN 0.272 nan 8.240 nan 0.000 0.436 169 V N 0.015 119.859 119.914 -0.116 0.000 2.453 169 V HA -0.047 4.072 4.120 -0.001 0.000 0.247 169 V C 2.386 178.418 176.094 -0.104 0.000 1.048 169 V CA 1.641 63.832 62.300 -0.181 0.000 1.049 169 V CB -1.596 30.126 31.823 -0.168 0.000 0.672 169 V HN 0.664 nan 8.190 nan 0.000 0.457 170 H N 1.421 120.438 119.070 -0.088 0.000 2.289 170 H HA -0.148 4.407 4.556 -0.002 0.000 0.294 170 H C 2.656 177.964 175.328 -0.033 0.000 1.095 170 H CA 1.817 57.813 56.048 -0.087 0.000 1.256 170 H CB -0.246 29.531 29.762 0.025 0.000 1.359 170 H HN 0.482 nan 8.280 nan 0.000 0.487 171 S N 0.479 116.263 115.700 0.141 0.000 2.383 171 S HA -0.098 4.371 4.470 -0.001 0.000 0.227 171 S C 2.073 176.713 174.600 0.067 0.000 1.026 171 S CA 0.712 58.981 58.200 0.115 0.000 0.981 171 S CB -0.152 63.133 63.200 0.141 0.000 0.818 171 S HN 0.148 nan 8.310 nan 0.000 0.472 172 L N 1.925 123.151 121.223 0.007 0.000 2.072 172 L HA -0.035 4.304 4.340 -0.001 0.000 0.205 172 L C 2.237 179.128 176.870 0.034 0.000 1.079 172 L CA 1.828 56.655 54.840 -0.021 0.000 0.752 172 L CB -1.389 40.545 42.059 -0.208 0.000 0.906 172 L HN 0.199 nan 8.230 nan 0.000 0.436 173 T N -0.743 113.799 114.554 -0.020 0.000 2.708 173 T HA -0.220 4.129 4.350 -0.001 0.000 0.266 173 T C 1.800 176.485 174.700 -0.025 0.000 1.037 173 T CA 1.684 63.743 62.100 -0.069 0.000 1.146 173 T CB -0.243 68.444 68.868 -0.302 0.000 0.865 173 T HN 0.451 nan 8.240 nan 0.000 0.435 174 Q N 0.749 120.542 119.800 -0.012 0.000 2.077 174 Q HA -0.129 4.210 4.340 -0.001 0.000 0.206 174 Q C 2.759 178.818 176.000 0.098 0.000 0.989 174 Q CA 1.603 57.423 55.803 0.028 0.000 0.853 174 Q CB -0.399 28.368 28.738 0.049 0.000 0.907 174 Q HN 0.586 nan 8.270 nan 0.000 0.418 175 A N 0.977 123.880 122.820 0.138 0.000 1.855 175 A HA -0.147 4.173 4.320 -0.001 0.000 0.215 175 A C 2.095 179.892 177.584 0.356 0.000 1.191 175 A CA 1.099 53.267 52.037 0.218 0.000 0.613 175 A CB -0.754 18.373 19.000 0.212 0.000 0.829 175 A HN 0.292 nan 8.150 nan 0.000 0.442 176 L N -0.641 120.781 121.223 0.332 0.000 2.191 176 L HA -0.196 4.143 4.340 -0.001 0.000 0.212 176 L C 2.917 180.056 176.870 0.447 0.000 1.103 176 L CA 0.848 55.922 54.840 0.390 0.000 0.769 176 L CB -0.420 41.844 42.059 0.342 0.000 0.908 176 L HN 0.460 nan 8.230 nan 0.000 0.438 177 A N -0.282 122.754 122.820 0.361 0.000 2.121 177 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 177 A C 2.042 179.725 177.584 0.164 0.000 1.154 177 A CA 1.073 53.263 52.037 0.256 0.000 0.679 177 A CB -0.242 18.828 19.000 0.116 0.000 0.795 177 A HN 0.333 nan 8.150 nan 0.000 0.458 178 K N -1.245 119.237 120.400 0.138 0.000 2.458 178 K HA 0.223 4.542 4.320 -0.001 0.000 0.194 178 K C -0.928 175.504 176.600 -0.280 0.000 1.024 178 K CA 0.018 56.261 56.287 -0.073 0.000 1.108 178 K CB 0.016 32.425 32.500 -0.152 0.000 0.846 178 K HN 0.477 nan 8.250 nan 0.000 0.518 179 F N 0.431 120.413 119.950 0.054 0.000 2.598 179 F HA 0.240 4.766 4.527 -0.002 0.000 0.327 179 F C 0.475 176.289 175.800 0.024 0.000 1.057 179 F CA -1.294 56.725 58.000 0.032 0.000 0.957 179 F CB 1.064 40.078 39.000 0.023 0.000 1.278 179 F HN -0.169 nan 8.300 nan 0.000 0.484 180 D N 0.311 120.833 120.400 0.203 0.000 2.304 180 D HA 0.355 4.994 4.640 -0.001 0.000 0.247 180 D C 1.028 177.361 176.300 0.056 0.000 1.089 180 D CA 1.069 55.127 54.000 0.098 0.000 0.910 180 D CB 1.427 42.266 40.800 0.065 0.000 1.199 180 D HN 0.810 nan 8.370 nan 0.000 0.426 181 G N 2.273 111.085 108.800 0.020 0.000 2.245 181 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.264 181 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.264 181 G C 0.491 175.322 174.900 -0.115 0.000 0.985 181 G CA -0.175 44.902 45.100 -0.038 0.000 0.625 181 G HN 0.523 nan 8.290 nan 0.000 0.536 182 N N 0.627 119.256 118.700 -0.117 0.000 2.458 182 N HA 0.308 5.047 4.740 -0.001 0.000 0.258 182 N C 0.460 175.734 175.510 -0.393 0.000 1.219 182 N CA 0.384 53.253 53.050 -0.302 0.000 0.902 182 N CB 0.695 38.984 38.487 -0.331 0.000 1.076 182 N HN 0.651 nan 8.380 nan 0.000 0.455 183 R N 1.442 121.594 120.500 -0.580 0.000 2.664 183 R HA 0.484 4.823 4.340 -0.001 0.000 0.286 183 R C -1.133 174.720 176.300 -0.745 0.000 0.967 183 R CA -0.482 55.301 56.100 -0.529 0.000 0.933 183 R CB 0.813 30.790 30.300 -0.539 0.000 1.146 183 R HN 0.339 nan 8.270 nan 0.000 0.468 184 F N 2.321 121.969 119.950 -0.502 0.000 2.546 184 F HA 0.472 4.998 4.527 -0.001 0.000 0.320 184 F C -0.951 174.293 175.800 -0.927 0.000 1.076 184 F CA -0.588 57.059 58.000 -0.588 0.000 0.928 184 F CB 1.675 40.343 39.000 -0.554 0.000 1.189 184 F HN 0.382 nan 8.300 nan 0.000 0.465 185 Y N 1.882 122.029 120.300 -0.255 0.000 2.373 185 Y HA 0.566 5.115 4.550 -0.002 0.000 0.336 185 Y C -1.242 174.550 175.900 -0.180 0.000 0.979 185 Y CA -1.183 56.805 58.100 -0.187 0.000 1.080 185 Y CB 1.328 39.706 38.460 -0.137 0.000 1.190 185 Y HN 0.276 nan 8.280 nan 0.000 0.446 186 F N 4.140 124.295 119.950 0.341 0.000 2.427 186 F HA 0.540 5.067 4.527 -0.001 0.000 0.348 186 F C -0.277 175.590 175.800 0.111 0.000 1.125 186 F CA -1.692 56.410 58.000 0.171 0.000 0.989 186 F CB 1.033 40.091 39.000 0.097 0.000 1.165 186 F HN 0.321 nan 8.300 nan 0.000 0.442 187 I N 3.819 124.481 120.570 0.153 0.000 2.503 187 I HA 0.638 4.807 4.170 -0.001 0.000 0.277 187 I C -0.181 175.734 176.117 -0.336 0.000 1.078 187 I CA -0.289 60.922 61.300 -0.149 0.000 1.184 187 I CB 0.433 38.220 38.000 -0.355 0.000 1.353 187 I HN 0.641 nan 8.210 nan 0.000 0.490 188 A N 6.302 129.093 122.820 -0.048 0.000 2.498 188 A HA 0.911 5.230 4.320 -0.001 0.000 0.298 188 A C -2.828 174.941 177.584 0.309 0.000 1.075 188 A CA -1.666 50.447 52.037 0.126 0.000 0.714 188 A CB 1.308 20.360 19.000 0.088 0.000 1.299 188 A HN 0.263 nan 8.150 nan 0.000 0.407 189 P HA 0.103 nan 4.420 nan 0.000 0.267 189 P C -0.025 177.375 177.300 0.165 0.000 1.200 189 P CA 0.013 63.267 63.100 0.257 0.000 0.772 189 P CB 0.572 32.383 31.700 0.186 0.000 0.855 190 D N 2.154 122.634 120.400 0.134 0.000 2.133 190 D HA -0.199 4.441 4.640 -0.001 0.000 0.195 190 D C 1.801 178.147 176.300 0.076 0.000 0.997 190 D CA 1.958 56.017 54.000 0.097 0.000 0.840 190 D CB -0.473 40.377 40.800 0.083 0.000 0.947 190 D HN 0.405 nan 8.370 nan 0.000 0.452 191 A N 0.006 122.876 122.820 0.084 0.000 2.125 191 A HA -0.046 4.273 4.320 -0.001 0.000 0.219 191 A C 1.795 179.429 177.584 0.083 0.000 1.156 191 A CA 0.703 52.789 52.037 0.082 0.000 0.671 191 A CB -0.217 18.839 19.000 0.093 0.000 0.794 191 A HN 0.263 nan 8.150 nan 0.000 0.459 192 L N -0.649 120.624 121.223 0.085 0.000 3.218 192 L HA 0.368 4.708 4.340 -0.001 0.000 0.279 192 L C 0.730 177.607 176.870 0.011 0.000 1.287 192 L CA -0.481 54.403 54.840 0.073 0.000 1.024 192 L CB 0.072 42.211 42.059 0.134 0.000 1.409 192 L HN 0.289 nan 8.230 nan 0.000 0.580 193 A N 0.652 123.463 122.820 -0.016 0.000 2.406 193 A HA 0.278 4.598 4.320 -0.001 0.000 0.243 193 A C 0.200 177.681 177.584 -0.171 0.000 1.082 193 A CA -0.303 51.697 52.037 -0.062 0.000 0.786 193 A CB 0.243 19.223 19.000 -0.035 0.000 1.029 193 A HN 0.347 nan 8.150 nan 0.000 0.495 194 M N 2.511 121.934 119.600 -0.295 0.000 2.303 194 M HA 0.265 4.744 4.480 -0.001 0.000 0.350 194 M C -2.187 173.829 176.300 -0.473 0.000 1.518 194 M CA -1.315 53.696 55.300 -0.481 0.000 1.070 194 M CB -0.222 31.822 32.600 -0.928 0.000 1.910 194 M HN 0.337 nan 8.290 nan 0.000 0.458 195 P HA -0.073 nan 4.420 nan 0.000 0.267 195 P C 0.034 177.033 177.300 -0.502 0.000 1.195 195 P CA -0.003 62.816 63.100 -0.469 0.000 0.773 195 P CB 0.453 31.776 31.700 -0.628 0.000 0.837 196 Q N 1.060 120.692 119.800 -0.281 0.000 2.167 196 Q HA -0.169 4.170 4.340 -0.001 0.000 0.202 196 Q C 1.879 177.763 176.000 -0.194 0.000 0.970 196 Q CA 1.684 57.367 55.803 -0.200 0.000 0.855 196 Q CB -0.606 28.088 28.738 -0.073 0.000 0.911 196 Q HN 0.698 nan 8.270 nan 0.000 0.438 197 Y N -1.613 118.574 120.300 -0.188 0.000 2.569 197 Y HA -0.073 4.476 4.550 -0.002 0.000 0.293 197 Y C 1.652 177.432 175.900 -0.200 0.000 1.144 197 Y CA 0.379 58.377 58.100 -0.170 0.000 1.321 197 Y CB -0.261 38.100 38.460 -0.166 0.000 0.982 197 Y HN -0.052 nan 8.280 nan 0.000 0.558 198 I N 0.450 120.599 120.570 -0.702 0.000 2.429 198 I HA -0.126 4.043 4.170 -0.001 0.000 0.247 198 I C 2.332 178.168 176.117 -0.468 0.000 1.099 198 I CA 0.708 61.638 61.300 -0.617 0.000 1.422 198 I CB -0.966 36.549 38.000 -0.809 0.000 1.112 198 I HN 0.352 nan 8.210 nan 0.000 0.430 199 L N 0.693 121.609 121.223 -0.512 0.000 2.012 199 L HA -0.252 4.087 4.340 -0.001 0.000 0.210 199 L C 2.209 179.005 176.870 -0.123 0.000 1.073 199 L CA 1.520 56.086 54.840 -0.458 0.000 0.748 199 L CB -0.916 40.906 42.059 -0.395 0.000 0.891 199 L HN 0.186 nan 8.230 nan 0.000 0.431 200 D N -0.307 120.049 120.400 -0.074 0.000 2.149 200 D HA -0.230 4.409 4.640 -0.001 0.000 0.198 200 D C 2.125 178.427 176.300 0.003 0.000 0.990 200 D CA 1.203 55.205 54.000 0.004 0.000 0.839 200 D CB -0.187 40.617 40.800 0.007 0.000 0.948 200 D HN 0.227 nan 8.370 nan 0.000 0.460 201 M N 0.050 119.623 119.600 -0.046 0.000 2.254 201 M HA -0.055 4.425 4.480 -0.001 0.000 0.265 201 M C 1.725 178.015 176.300 -0.017 0.000 1.066 201 M CA 0.982 56.263 55.300 -0.031 0.000 1.123 201 M CB -0.144 32.426 32.600 -0.051 0.000 1.388 201 M HN 0.024 nan 8.290 nan 0.000 0.425 202 L N -0.284 120.915 121.223 -0.040 0.000 2.179 202 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 202 L C 1.999 178.965 176.870 0.160 0.000 1.096 202 L CA 0.622 55.489 54.840 0.045 0.000 0.779 202 L CB -0.780 41.269 42.059 -0.016 0.000 0.922 202 L HN 0.190 nan 8.230 nan 0.000 0.443 203 D N 0.658 121.170 120.400 0.187 0.000 2.087 203 D HA -0.212 4.427 4.640 -0.001 0.000 0.192 203 D C 1.959 178.314 176.300 0.092 0.000 0.993 203 D CA 1.299 55.399 54.000 0.167 0.000 0.828 203 D CB -0.185 40.711 40.800 0.161 0.000 0.968 203 D HN 0.287 nan 8.370 nan 0.000 0.448 204 E N 0.090 120.329 120.200 0.065 0.000 2.284 204 E HA -0.194 4.155 4.350 -0.001 0.000 0.200 204 E C 1.424 178.049 176.600 0.041 0.000 1.008 204 E CA 1.052 57.477 56.400 0.043 0.000 0.829 204 E CB 0.057 29.775 29.700 0.029 0.000 0.744 204 E HN 0.195 nan 8.360 nan 0.000 0.491 205 K N -1.200 119.233 120.400 0.054 0.000 2.358 205 K HA 0.143 4.462 4.320 -0.001 0.000 0.200 205 K C 0.369 177.006 176.600 0.062 0.000 1.030 205 K CA 0.366 56.684 56.287 0.053 0.000 1.097 205 K CB 1.321 33.855 32.500 0.056 0.000 0.862 205 K HN 0.137 nan 8.250 nan 0.000 0.534 206 G N 2.525 111.368 108.800 0.071 0.000 2.359 206 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.298 206 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.298 206 G C -0.263 174.686 174.900 0.081 0.000 1.030 206 G CA -0.133 45.006 45.100 0.064 0.000 1.149 206 G HN 0.109 nan 8.290 nan 0.000 0.512 207 I N 0.727 121.383 120.570 0.143 0.000 2.336 207 I HA 0.579 4.748 4.170 -0.001 0.000 0.292 207 I C 0.974 177.223 176.117 0.220 0.000 0.991 207 I CA -1.328 60.086 61.300 0.191 0.000 1.227 207 I CB 0.923 39.086 38.000 0.271 0.000 1.366 207 I HN 0.483 nan 8.210 nan 0.000 0.466 208 A N 8.973 131.854 122.820 0.101 0.000 2.492 208 A HA 0.446 4.765 4.320 -0.001 0.000 0.254 208 A C -0.363 177.269 177.584 0.080 0.000 1.091 208 A CA -0.197 51.837 52.037 -0.006 0.000 0.768 208 A CB 0.114 19.062 19.000 -0.087 0.000 1.028 208 A HN 0.812 nan 8.150 nan 0.000 0.498 209 W N 1.105 122.343 121.300 -0.103 0.000 3.137 209 W HA 0.693 5.352 4.660 -0.001 0.000 0.324 209 W C -0.974 175.456 176.519 -0.148 0.000 1.253 209 W CA -0.334 56.892 57.345 -0.199 0.000 1.183 209 W CB 0.849 30.212 29.460 -0.161 0.000 1.424 209 W HN 1.168 nan 8.180 nan 0.000 0.566 210 S N 0.896 116.665 115.700 0.115 0.000 2.567 210 S HA 0.677 5.146 4.470 -0.001 0.000 0.270 210 S C -1.241 173.537 174.600 0.296 0.000 1.152 210 S CA -1.076 57.154 58.200 0.050 0.000 0.835 210 S CB 1.962 65.139 63.200 -0.039 0.000 1.115 210 S HN 0.553 nan 8.310 nan 0.000 0.459 211 L N 1.881 123.206 121.223 0.169 0.000 2.399 211 L HA 0.659 4.998 4.340 -0.001 0.000 0.265 211 L C -0.125 176.682 176.870 -0.106 0.000 1.089 211 L CA -0.665 54.297 54.840 0.203 0.000 0.802 211 L CB 0.744 42.923 42.059 0.200 0.000 1.180 211 L HN 0.722 nan 8.230 nan 0.000 0.454 212 H N -0.117 119.039 119.070 0.145 0.000 3.086 212 H HA 0.064 4.619 4.556 -0.002 0.000 0.353 212 H C -0.250 175.135 175.328 0.096 0.000 1.134 212 H CA -0.453 55.657 56.048 0.104 0.000 1.248 212 H CB 2.337 32.151 29.762 0.085 0.000 1.878 212 H HN 0.518 nan 8.280 nan 0.000 0.527 213 S N 1.549 117.379 115.700 0.216 0.000 2.528 213 S HA 0.021 4.490 4.470 -0.001 0.000 0.219 213 S C 0.643 175.438 174.600 0.325 0.000 0.985 213 S CA 0.653 59.001 58.200 0.247 0.000 0.914 213 S CB 0.157 63.469 63.200 0.187 0.000 0.776 213 S HN 0.672 nan 8.310 nan 0.000 0.526 214 S N -0.917 114.922 115.700 0.231 0.000 2.618 214 S HA 0.554 5.023 4.470 -0.001 0.000 0.277 214 S C 0.583 175.236 174.600 0.087 0.000 1.138 214 S CA -0.805 57.523 58.200 0.213 0.000 0.844 214 S CB 0.686 63.986 63.200 0.167 0.000 1.127 214 S HN 0.150 nan 8.310 nan 0.000 0.474 215 I N 0.873 121.491 120.570 0.080 0.000 2.480 215 I HA 0.022 4.191 4.170 -0.001 0.000 0.251 215 I C 2.713 178.815 176.117 -0.026 0.000 1.124 215 I CA 0.749 62.047 61.300 -0.003 0.000 1.444 215 I CB -0.243 37.778 38.000 0.034 0.000 1.098 215 I HN 0.895 nan 8.210 nan 0.000 0.428 216 E N 1.722 121.936 120.200 0.024 0.000 2.118 216 E HA -0.275 4.074 4.350 -0.001 0.000 0.195 216 E C 1.824 178.408 176.600 -0.027 0.000 0.992 216 E CA 1.474 57.885 56.400 0.018 0.000 0.804 216 E CB 0.046 29.779 29.700 0.056 0.000 0.741 216 E HN 0.502 nan 8.360 nan 0.000 0.458 217 E N -0.221 119.970 120.200 -0.015 0.000 2.147 217 E HA -0.215 4.134 4.350 -0.001 0.000 0.199 217 E C 2.117 178.603 176.600 -0.190 0.000 1.005 217 E CA 1.911 58.292 56.400 -0.031 0.000 0.810 217 E CB 0.002 29.760 29.700 0.098 0.000 0.736 217 E HN 0.380 nan 8.360 nan 0.000 0.460 218 V N -2.597 117.133 119.914 -0.307 0.000 3.661 218 V HA 0.102 4.221 4.120 -0.001 0.000 0.271 218 V C 1.906 177.770 176.094 -0.384 0.000 1.315 218 V CA 0.337 62.325 62.300 -0.520 0.000 1.072 218 V CB 0.268 31.623 31.823 -0.781 0.000 0.830 218 V HN 0.069 nan 8.190 nan 0.000 0.443 219 M N 2.903 122.363 119.600 -0.235 0.000 2.192 219 M HA -0.084 4.395 4.480 -0.001 0.000 0.259 219 M C 1.934 178.112 176.300 -0.204 0.000 1.071 219 M CA 2.494 57.685 55.300 -0.182 0.000 1.082 219 M CB -0.733 31.811 32.600 -0.092 0.000 1.373 219 M HN 0.479 nan 8.290 nan 0.000 0.408 220 A N -0.519 122.176 122.820 -0.208 0.000 2.067 220 A HA -0.051 4.268 4.320 -0.001 0.000 0.217 220 A C 1.596 179.044 177.584 -0.227 0.000 1.156 220 A CA 1.368 53.288 52.037 -0.196 0.000 0.683 220 A CB -0.651 18.250 19.000 -0.165 0.000 0.808 220 A HN 0.764 nan 8.150 nan 0.000 0.455 221 E N -0.307 119.716 120.200 -0.294 0.000 2.630 221 E HA 0.298 4.647 4.350 -0.001 0.000 0.218 221 E C -0.042 176.330 176.600 -0.381 0.000 0.977 221 E CA -0.041 56.143 56.400 -0.361 0.000 1.038 221 E CB 0.078 29.545 29.700 -0.389 0.000 1.051 221 E HN 0.316 nan 8.360 nan 0.000 0.487 222 V N -0.907 118.834 119.914 -0.288 0.000 2.567 222 V HA 0.325 4.444 4.120 -0.001 0.000 0.289 222 V C -0.183 175.854 176.094 -0.095 0.000 1.049 222 V CA -0.510 61.697 62.300 -0.156 0.000 0.969 222 V CB 1.698 33.411 31.823 -0.184 0.000 0.995 222 V HN -0.102 nan 8.190 nan 0.000 0.471 223 D N 2.686 123.080 120.400 -0.011 0.000 2.301 223 D HA 0.263 4.902 4.640 -0.001 0.000 0.206 223 D C 0.065 176.348 176.300 -0.029 0.000 0.979 223 D CA 0.730 54.712 54.000 -0.030 0.000 0.874 223 D CB 0.317 41.113 40.800 -0.007 0.000 0.968 223 D HN 0.423 nan 8.370 nan 0.000 0.510 224 I N 1.350 121.922 120.570 0.004 0.000 2.534 224 I HA 0.256 4.425 4.170 -0.001 0.000 0.288 224 I C -1.242 174.916 176.117 0.068 0.000 1.077 224 I CA -0.974 60.351 61.300 0.042 0.000 1.051 224 I CB 2.005 40.050 38.000 0.076 0.000 1.234 224 I HN -0.129 nan 8.210 nan 0.000 0.425 225 L N 8.087 129.352 121.223 0.069 0.000 2.277 225 L HA 0.379 4.718 4.340 -0.001 0.000 0.284 225 L C -1.272 175.681 176.870 0.138 0.000 1.028 225 L CA -0.336 54.552 54.840 0.080 0.000 0.835 225 L CB 0.708 42.778 42.059 0.020 0.000 1.215 225 L HN 0.456 nan 8.230 nan 0.000 0.425 226 Y N 6.408 126.731 120.300 0.038 0.000 2.804 226 Y HA 0.431 4.980 4.550 -0.002 0.000 0.330 226 Y C -0.184 175.685 175.900 -0.052 0.000 1.092 226 Y CA -0.926 57.188 58.100 0.023 0.000 1.315 226 Y CB 0.415 38.909 38.460 0.055 0.000 1.188 226 Y HN 0.487 nan 8.280 nan 0.000 0.512 227 M N 3.820 123.305 119.600 -0.190 0.000 2.243 227 M HA 0.244 4.723 4.480 -0.001 0.000 0.341 227 M C 0.325 176.194 176.300 -0.719 0.000 1.130 227 M CA 0.157 55.291 55.300 -0.278 0.000 1.162 227 M CB 0.718 33.227 32.600 -0.152 0.000 1.497 227 M HN 0.631 nan 8.290 nan 0.000 0.456 228 T N -0.104 114.188 114.554 -0.436 0.000 2.883 228 T HA 0.640 4.989 4.350 -0.001 0.000 0.296 228 T C -0.560 174.089 174.700 -0.084 0.000 1.117 228 T CA -1.158 60.706 62.100 -0.393 0.000 1.006 228 T CB 2.627 71.453 68.868 -0.071 0.000 1.191 228 T HN 0.754 nan 8.240 nan 0.000 0.508 229 R N 1.164 121.698 120.500 0.058 0.000 2.404 229 R HA 0.591 4.930 4.340 -0.001 0.000 0.291 229 R C -0.583 175.765 176.300 0.080 0.000 1.025 229 R CA -0.655 55.519 56.100 0.123 0.000 0.991 229 R CB 0.997 31.391 30.300 0.158 0.000 1.053 229 R HN 0.614 nan 8.270 nan 0.000 0.479 230 V N 4.837 124.792 119.914 0.067 0.000 2.599 230 V HA -0.049 4.070 4.120 -0.001 0.000 0.300 230 V C 0.399 176.500 176.094 0.011 0.000 1.034 230 V CA 0.395 62.722 62.300 0.045 0.000 1.115 230 V CB 1.278 33.115 31.823 0.023 0.000 0.934 230 V HN 0.736 nan 8.190 nan 0.000 0.485 231 Q N 5.326 125.125 119.800 -0.001 0.000 3.184 231 Q HA 0.041 4.380 4.340 -0.001 0.000 0.288 231 Q C 1.493 177.406 176.000 -0.146 0.000 1.412 231 Q CA -0.127 55.648 55.803 -0.046 0.000 0.991 231 Q CB 0.013 28.738 28.738 -0.021 0.000 1.688 231 Q HN 0.902 nan 8.270 nan 0.000 0.554 232 K N 0.887 121.206 120.400 -0.135 0.000 2.089 232 K HA -0.223 4.096 4.320 -0.001 0.000 0.210 232 K C 1.168 177.634 176.600 -0.223 0.000 1.048 232 K CA 1.757 57.913 56.287 -0.217 0.000 0.926 232 K CB 0.030 32.426 32.500 -0.172 0.000 0.714 232 K HN 0.233 nan 8.250 nan 0.000 0.448 233 E N 1.369 121.490 120.200 -0.132 0.000 2.478 233 E HA -0.137 4.212 4.350 -0.001 0.000 0.198 233 E C 1.039 177.569 176.600 -0.117 0.000 1.046 233 E CA 0.631 56.975 56.400 -0.094 0.000 0.870 233 E CB 0.039 29.715 29.700 -0.040 0.000 0.818 233 E HN 0.518 nan 8.360 nan 0.000 0.527 234 R N 0.262 120.640 120.500 -0.203 0.000 2.476 234 R HA 0.363 4.702 4.340 -0.001 0.000 0.276 234 R C 1.087 177.062 176.300 -0.541 0.000 0.941 234 R CA -0.296 55.645 56.100 -0.265 0.000 1.088 234 R CB 0.648 30.830 30.300 -0.198 0.000 1.216 234 R HN 0.077 nan 8.270 nan 0.000 0.533 235 L N 0.756 121.686 121.223 -0.488 0.000 2.420 235 L HA 0.075 4.414 4.340 -0.001 0.000 0.198 235 L C -0.149 176.564 176.870 -0.261 0.000 1.165 235 L CA 0.465 54.990 54.840 -0.525 0.000 0.863 235 L CB 0.274 42.065 42.059 -0.446 0.000 1.371 235 L HN -0.023 nan 8.230 nan 0.000 0.536 236 D N -1.874 118.468 120.400 -0.097 0.000 2.787 236 D HA 0.272 4.911 4.640 -0.001 0.000 0.246 236 D C -1.892 174.539 176.300 0.218 0.000 1.150 236 D CA -1.428 52.616 54.000 0.073 0.000 0.864 236 D CB 2.145 43.009 40.800 0.108 0.000 1.481 236 D HN 0.019 nan 8.370 nan 0.000 0.509 237 P HA -0.228 nan 4.420 nan 0.000 0.219 237 P C 0.744 178.162 177.300 0.196 0.000 1.153 237 P CA 1.261 64.501 63.100 0.233 0.000 0.865 237 P CB 0.034 31.771 31.700 0.061 0.000 0.788 238 S N -2.171 113.618 115.700 0.148 0.000 2.701 238 S HA 0.057 4.526 4.470 -0.001 0.000 0.220 238 S C 1.132 175.813 174.600 0.136 0.000 0.954 238 S CA 0.310 58.578 58.200 0.114 0.000 0.936 238 S CB -0.706 62.545 63.200 0.085 0.000 0.777 238 S HN 0.281 nan 8.310 nan 0.000 0.518 239 E N -0.910 119.404 120.200 0.191 0.000 2.606 239 E HA 0.176 4.525 4.350 -0.001 0.000 0.224 239 E C 0.062 176.738 176.600 0.125 0.000 0.930 239 E CA -0.197 56.283 56.400 0.134 0.000 1.125 239 E CB -0.020 29.735 29.700 0.091 0.000 1.123 239 E HN 0.577 nan 8.360 nan 0.000 0.522 240 Y N 0.185 120.492 120.300 0.011 0.000 2.738 240 Y HA -0.243 4.305 4.550 -0.003 0.000 0.293 240 Y C 1.653 177.559 175.900 0.009 0.000 1.156 240 Y CA 0.282 58.385 58.100 0.005 0.000 1.410 240 Y CB -0.207 38.253 38.460 0.000 0.000 0.966 240 Y HN 0.169 nan 8.280 nan 0.000 0.568 241 C N 0.851 120.228 119.300 0.129 0.000 2.536 241 C HA -0.001 4.458 4.460 -0.001 0.000 0.285 241 C C 1.266 176.280 174.990 0.041 0.000 1.371 241 C CA 0.341 59.405 59.018 0.075 0.000 1.675 241 C CB -1.639 26.138 27.740 0.062 0.000 1.689 241 C HN 0.531 nan 8.230 nan 0.000 0.589 242 N N -0.665 118.048 118.700 0.021 0.000 2.194 242 N HA 0.059 4.798 4.740 -0.001 0.000 0.231 242 N C 1.258 176.749 175.510 -0.032 0.000 1.247 242 N CA 0.098 53.149 53.050 0.002 0.000 0.884 242 N CB 0.672 39.172 38.487 0.022 0.000 1.146 242 N HN 0.255 nan 8.380 nan 0.000 0.516 243 V N 1.424 121.308 119.914 -0.050 0.000 2.332 243 V HA -0.214 3.905 4.120 -0.001 0.000 0.248 243 V C 1.356 177.436 176.094 -0.022 0.000 1.055 243 V CA 1.631 63.892 62.300 -0.065 0.000 1.038 243 V CB -0.347 31.460 31.823 -0.027 0.000 0.651 243 V HN 0.314 nan 8.190 nan 0.000 0.450 244 K N 0.695 121.092 120.400 -0.005 0.000 2.202 244 K HA 0.452 4.771 4.320 -0.001 0.000 0.264 244 K C -0.109 176.489 176.600 -0.005 0.000 1.010 244 K CA 0.144 56.429 56.287 -0.003 0.000 0.940 244 K CB 0.957 33.455 32.500 -0.004 0.000 0.983 244 K HN 0.266 nan 8.250 nan 0.000 0.475 245 A N 2.590 125.410 122.820 0.000 0.000 2.316 245 A HA 0.125 4.444 4.320 -0.001 0.000 0.284 245 A C 0.548 178.108 177.584 -0.041 0.000 1.115 245 A CA -0.375 51.670 52.037 0.012 0.000 0.812 245 A CB 1.110 20.133 19.000 0.039 0.000 1.064 245 A HN 1.006 nan 8.150 nan 0.000 0.489 246 Q N 0.591 120.339 119.800 -0.085 0.000 2.394 246 Q HA 0.206 4.545 4.340 -0.001 0.000 0.218 246 Q C -1.066 174.582 176.000 -0.587 0.000 0.907 246 Q CA 0.604 56.186 55.803 -0.367 0.000 0.919 246 Q CB 0.228 28.647 28.738 -0.532 0.000 1.051 246 Q HN 0.727 nan 8.270 nan 0.000 0.538 247 F N 0.965 120.938 119.950 0.038 0.000 2.382 247 F HA 0.397 4.923 4.527 -0.002 0.000 0.361 247 F C -0.805 175.013 175.800 0.029 0.000 1.109 247 F CA -0.971 57.051 58.000 0.038 0.000 1.031 247 F CB 1.602 40.631 39.000 0.048 0.000 1.234 247 F HN -0.295 nan 8.300 nan 0.000 0.445 248 V N 5.150 125.146 119.914 0.137 0.000 2.333 248 V HA 0.256 4.375 4.120 -0.001 0.000 0.274 248 V C -0.219 175.927 176.094 0.087 0.000 1.028 248 V CA -0.691 61.663 62.300 0.089 0.000 0.851 248 V CB 1.405 33.254 31.823 0.043 0.000 1.000 248 V HN 0.532 nan 8.190 nan 0.000 0.456 249 L N 7.871 129.142 121.223 0.079 0.000 2.319 249 L HA 0.483 4.822 4.340 -0.001 0.000 0.280 249 L C 0.281 177.183 176.870 0.052 0.000 1.099 249 L CA 0.676 55.556 54.840 0.066 0.000 0.828 249 L CB 0.242 42.338 42.059 0.061 0.000 1.150 249 L HN 0.575 nan 8.230 nan 0.000 0.442 250 R N 3.535 124.065 120.500 0.049 0.000 2.892 250 R HA 0.580 4.919 4.340 -0.001 0.000 0.265 250 R C 0.717 177.049 176.300 0.053 0.000 1.025 250 R CA -0.309 55.817 56.100 0.044 0.000 0.982 250 R CB 1.482 31.797 30.300 0.027 0.000 1.185 250 R HN 0.755 nan 8.270 nan 0.000 0.484 251 A N 0.712 123.567 122.820 0.058 0.000 2.024 251 A HA -0.179 4.141 4.320 -0.001 0.000 0.220 251 A C 1.879 179.498 177.584 0.059 0.000 1.164 251 A CA 2.153 54.235 52.037 0.076 0.000 0.643 251 A CB -0.485 18.557 19.000 0.071 0.000 0.806 251 A HN 0.763 nan 8.150 nan 0.000 0.451 252 S N -0.392 115.316 115.700 0.015 0.000 2.522 252 S HA -0.068 4.402 4.470 -0.001 0.000 0.227 252 S C 0.824 175.365 174.600 -0.097 0.000 0.986 252 S CA 0.921 59.092 58.200 -0.048 0.000 0.929 252 S CB -0.254 62.900 63.200 -0.077 0.000 0.769 252 S HN 0.507 nan 8.310 nan 0.000 0.529 253 D N 1.354 121.748 120.400 -0.010 0.000 2.355 253 D HA 0.162 4.801 4.640 -0.001 0.000 0.218 253 D C 1.158 177.531 176.300 0.121 0.000 1.004 253 D CA 0.402 54.419 54.000 0.028 0.000 0.880 253 D CB 0.020 40.844 40.800 0.039 0.000 0.911 253 D HN 0.431 nan 8.370 nan 0.000 0.528 254 L N 1.170 122.475 121.223 0.136 0.000 2.700 254 L HA 0.039 4.378 4.340 -0.001 0.000 0.234 254 L C 2.028 179.020 176.870 0.203 0.000 1.156 254 L CA -0.124 54.796 54.840 0.133 0.000 0.946 254 L CB -0.016 42.151 42.059 0.179 0.000 1.216 254 L HN 0.089 nan 8.230 nan 0.000 0.493 255 H N 0.329 119.414 119.070 0.026 0.000 2.326 255 H HA -0.080 4.475 4.556 -0.001 0.000 0.301 255 H C 1.016 176.350 175.328 0.009 0.000 1.081 255 H CA 1.370 57.436 56.048 0.030 0.000 1.334 255 H CB -0.752 29.023 29.762 0.022 0.000 1.385 255 H HN 0.351 nan 8.280 nan 0.000 0.504 256 N N 1.633 120.045 118.700 -0.481 0.000 2.597 256 N HA 0.291 5.030 4.740 -0.001 0.000 0.269 256 N C -0.546 174.839 175.510 -0.209 0.000 1.204 256 N CA 0.282 53.069 53.050 -0.438 0.000 0.947 256 N CB -0.081 38.064 38.487 -0.570 0.000 1.258 256 N HN 0.525 nan 8.380 nan 0.000 0.508 257 A N 0.525 123.261 122.820 -0.140 0.000 2.342 257 A HA 0.413 4.733 4.320 -0.001 0.000 0.323 257 A C 0.142 177.646 177.584 -0.133 0.000 1.125 257 A CA -0.847 51.083 52.037 -0.179 0.000 0.785 257 A CB 1.394 20.211 19.000 -0.305 0.000 1.221 257 A HN 0.236 nan 8.150 nan 0.000 0.463 258 K N 1.233 121.550 120.400 -0.139 0.000 2.561 258 K HA 0.066 4.385 4.320 -0.001 0.000 0.280 258 K C 1.380 177.975 176.600 -0.008 0.000 0.975 258 K CA 0.495 56.732 56.287 -0.084 0.000 1.024 258 K CB 0.560 32.998 32.500 -0.103 0.000 0.883 258 K HN 0.795 nan 8.250 nan 0.000 0.496 259 A N 3.383 126.220 122.820 0.028 0.000 2.024 259 A HA -0.216 4.103 4.320 -0.001 0.000 0.220 259 A C 1.647 179.275 177.584 0.073 0.000 1.164 259 A CA 1.917 54.004 52.037 0.082 0.000 0.643 259 A CB -0.435 18.576 19.000 0.018 0.000 0.806 259 A HN 0.909 nan 8.150 nan 0.000 0.451 260 N N -0.381 118.320 118.700 0.003 0.000 2.415 260 N HA 0.013 4.752 4.740 -0.001 0.000 0.176 260 N C 0.836 176.317 175.510 -0.047 0.000 1.042 260 N CA 0.639 53.663 53.050 -0.043 0.000 0.902 260 N CB -0.720 37.725 38.487 -0.070 0.000 0.986 260 N HN 0.547 nan 8.380 nan 0.000 0.447 261 M N 1.216 120.792 119.600 -0.040 0.000 2.260 261 M HA 0.204 4.683 4.480 -0.001 0.000 0.348 261 M C -0.603 175.689 176.300 -0.013 0.000 1.342 261 M CA 0.227 55.480 55.300 -0.079 0.000 1.040 261 M CB 0.585 33.083 32.600 -0.169 0.000 1.810 261 M HN -0.221 nan 8.290 nan 0.000 0.453 262 K N 4.026 124.409 120.400 -0.027 0.000 2.203 262 K HA 0.601 4.920 4.320 -0.001 0.000 0.251 262 K C -1.342 175.314 176.600 0.093 0.000 0.944 262 K CA -0.776 55.532 56.287 0.036 0.000 0.829 262 K CB 2.081 34.534 32.500 -0.078 0.000 1.125 262 K HN 0.684 nan 8.250 nan 0.000 0.430 263 V N 4.261 124.284 119.914 0.182 0.000 2.432 263 V HA 0.354 4.473 4.120 -0.001 0.000 0.275 263 V C 0.360 176.624 176.094 0.283 0.000 1.043 263 V CA -0.607 61.816 62.300 0.206 0.000 0.925 263 V CB 0.671 32.653 31.823 0.265 0.000 0.985 263 V HN 0.473 nan 8.190 nan 0.000 0.466 264 L N 4.420 125.752 121.223 0.182 0.000 2.303 264 L HA 0.745 5.084 4.340 -0.001 0.000 0.266 264 L C -0.640 176.174 176.870 -0.093 0.000 1.011 264 L CA -0.777 54.139 54.840 0.127 0.000 0.818 264 L CB 2.081 44.201 42.059 0.101 0.000 1.326 264 L HN 0.618 nan 8.230 nan 0.000 0.435 265 H N 1.204 120.122 119.070 -0.253 0.000 3.155 265 H HA 0.186 4.741 4.556 -0.002 0.000 0.328 265 H C -2.566 172.608 175.328 -0.256 0.000 1.059 265 H CA -1.187 54.627 56.048 -0.390 0.000 1.378 265 H CB 2.843 32.385 29.762 -0.366 0.000 1.998 265 H HN 0.172 nan 8.280 nan 0.000 0.480 266 P HA 0.039 nan 4.420 nan 0.000 0.223 266 P C -0.033 177.379 177.300 0.187 0.000 1.151 266 P CA 0.514 63.678 63.100 0.107 0.000 0.787 266 P CB 0.559 32.331 31.700 0.119 0.000 0.788 267 L N -4.218 117.200 121.223 0.325 0.000 0.585 267 L HA -0.137 4.202 4.340 -0.001 0.000 0.356 267 L C -2.326 174.611 176.870 0.112 0.000 0.973 267 L CA -0.935 53.925 54.840 0.033 0.000 1.223 267 L CB -2.008 40.044 42.059 -0.010 0.000 0.012 267 L HN -0.032 nan 8.230 nan 0.000 0.091 268 P HA 0.298 nan 4.420 nan 0.000 0.274 268 P C -1.261 175.957 177.300 -0.137 0.000 1.246 268 P CA -0.435 62.645 63.100 -0.034 0.000 0.795 268 P CB 0.486 32.190 31.700 0.007 0.000 1.006 269 R N 0.000 120.333 120.500 -0.278 0.000 2.668 269 R HA 0.632 4.971 4.340 -0.001 0.000 0.279 269 R C -0.120 176.121 176.300 -0.098 0.000 0.976 269 R CA -0.951 54.973 56.100 -0.292 0.000 0.978 269 R CB 0.515 30.513 30.300 -0.502 0.000 1.133 269 R HN 0.118 nan 8.270 nan 0.000 0.484 270 V N 0.313 120.207 119.914 -0.033 0.000 3.793 270 V HA -0.029 4.090 4.120 -0.001 0.000 0.191 270 V C 1.055 177.137 176.094 -0.020 0.000 1.187 270 V CA 0.754 63.045 62.300 -0.014 0.000 1.444 270 V CB 0.058 31.886 31.823 0.008 0.000 1.591 270 V HN 1.032 nan 8.190 nan 0.000 0.465 271 D N 0.236 120.637 120.400 0.001 0.000 2.379 271 D HA -0.085 4.554 4.640 -0.001 0.000 0.208 271 D C 1.549 177.856 176.300 0.011 0.000 1.065 271 D CA 0.481 54.482 54.000 0.002 0.000 0.848 271 D CB -0.263 40.542 40.800 0.007 0.000 0.949 271 D HN 0.652 nan 8.370 nan 0.000 0.509 272 E N 1.467 121.685 120.200 0.030 0.000 2.409 272 E HA -0.090 4.259 4.350 -0.001 0.000 0.198 272 E C 0.560 177.181 176.600 0.035 0.000 1.024 272 E CA 0.294 56.730 56.400 0.061 0.000 0.861 272 E CB -0.009 29.758 29.700 0.111 0.000 0.788 272 E HN 0.387 nan 8.360 nan 0.000 0.521 273 I N 1.727 122.279 120.570 -0.029 0.000 2.466 273 I HA 0.340 4.509 4.170 -0.001 0.000 0.279 273 I C -0.159 175.928 176.117 -0.051 0.000 1.033 273 I CA -0.998 60.261 61.300 -0.068 0.000 1.123 273 I CB 1.662 39.525 38.000 -0.228 0.000 1.237 273 I HN -0.047 nan 8.210 nan 0.000 0.460 274 A N 3.616 126.436 122.820 -0.001 0.000 2.498 274 A HA 0.205 4.524 4.320 -0.001 0.000 0.239 274 A C 1.567 179.171 177.584 0.033 0.000 1.068 274 A CA 0.353 52.398 52.037 0.015 0.000 0.766 274 A CB 0.180 19.195 19.000 0.025 0.000 1.003 274 A HN 0.877 nan 8.150 nan 0.000 0.497 275 T N -0.891 113.688 114.554 0.042 0.000 2.977 275 T HA -0.170 4.179 4.350 -0.001 0.000 0.271 275 T C 0.903 175.655 174.700 0.088 0.000 1.105 275 T CA 1.545 63.690 62.100 0.074 0.000 1.116 275 T CB -0.513 68.399 68.868 0.072 0.000 0.878 275 T HN 0.809 nan 8.240 nan 0.000 0.509 276 D N 1.192 121.633 120.400 0.068 0.000 2.371 276 D HA -0.035 4.604 4.640 -0.001 0.000 0.221 276 D C 1.703 178.055 176.300 0.086 0.000 0.986 276 D CA 0.142 54.182 54.000 0.067 0.000 0.899 276 D CB -0.636 40.193 40.800 0.049 0.000 0.902 276 D HN 0.417 nan 8.370 nan 0.000 0.530 277 V N 0.838 120.818 119.914 0.110 0.000 2.809 277 V HA -0.150 3.969 4.120 -0.001 0.000 0.256 277 V C 1.534 177.734 176.094 0.178 0.000 1.080 277 V CA 1.448 63.838 62.300 0.150 0.000 1.102 277 V CB -0.471 31.456 31.823 0.173 0.000 0.705 277 V HN 0.098 nan 8.190 nan 0.000 0.475 278 D N 0.416 120.928 120.400 0.186 0.000 2.190 278 D HA -0.155 4.484 4.640 -0.001 0.000 0.200 278 D C 2.111 178.461 176.300 0.082 0.000 0.992 278 D CA 1.065 55.163 54.000 0.164 0.000 0.854 278 D CB -0.093 40.832 40.800 0.208 0.000 0.936 278 D HN 0.317 nan 8.370 nan 0.000 0.462 279 K N 0.315 120.760 120.400 0.075 0.000 2.211 279 K HA 0.036 4.355 4.320 -0.001 0.000 0.201 279 K C 1.188 177.806 176.600 0.031 0.000 1.052 279 K CA 0.142 56.457 56.287 0.047 0.000 0.973 279 K CB -0.727 31.798 32.500 0.042 0.000 0.766 279 K HN 0.356 nan 8.250 nan 0.000 0.466 280 T N 0.640 115.218 114.554 0.039 0.000 2.716 280 T HA 0.009 4.358 4.350 -0.001 0.000 0.335 280 T C -1.811 172.869 174.700 -0.034 0.000 1.081 280 T CA -0.788 61.315 62.100 0.004 0.000 1.073 280 T CB 0.515 69.415 68.868 0.054 0.000 0.993 280 T HN -0.104 nan 8.240 nan 0.000 0.547 281 P HA 0.069 nan 4.420 nan 0.000 0.236 281 P C 1.140 178.371 177.300 -0.114 0.000 1.177 281 P CA 0.649 63.659 63.100 -0.150 0.000 0.773 281 P CB -0.000 31.541 31.700 -0.265 0.000 0.878 282 H N -0.178 118.940 119.070 0.081 0.000 2.512 282 H HA 0.251 4.806 4.556 -0.002 0.000 0.279 282 H C 0.912 176.321 175.328 0.135 0.000 0.999 282 H CA 0.152 56.248 56.048 0.080 0.000 1.283 282 H CB -0.572 29.227 29.762 0.063 0.000 1.421 282 H HN 0.042 nan 8.280 nan 0.000 0.554 283 A N 0.816 123.750 122.820 0.191 0.000 2.491 283 A HA 0.018 4.337 4.320 -0.001 0.000 0.261 283 A C 0.297 177.852 177.584 -0.049 0.000 1.101 283 A CA 0.022 52.043 52.037 -0.027 0.000 0.772 283 A CB -0.264 18.622 19.000 -0.189 0.000 1.043 283 A HN 0.702 nan 8.150 nan 0.000 0.501 284 W N 3.501 124.528 121.300 -0.455 0.000 1.479 284 W HA 0.054 4.714 4.660 -0.001 0.000 0.224 284 W C 0.126 176.503 176.519 -0.237 0.000 0.799 284 W CA 0.018 57.206 57.345 -0.263 0.000 1.149 284 W CB 0.167 29.592 29.460 -0.058 0.000 0.935 284 W HN 1.071 nan 8.180 nan 0.000 0.454 285 Y N -1.481 118.760 120.300 -0.100 0.000 2.242 285 Y HA -0.134 4.415 4.550 -0.001 0.000 0.291 285 Y C 1.920 177.697 175.900 -0.205 0.000 1.137 285 Y CA 1.268 59.250 58.100 -0.197 0.000 1.181 285 Y CB -1.516 36.740 38.460 -0.340 0.000 0.989 285 Y HN -0.255 nan 8.280 nan 0.000 0.527 286 F N 0.855 120.684 119.950 -0.201 0.000 2.163 286 F HA -0.117 4.409 4.527 -0.002 0.000 0.297 286 F C 2.360 178.001 175.800 -0.265 0.000 1.094 286 F CA 0.826 58.719 58.000 -0.179 0.000 1.290 286 F CB -1.182 37.697 39.000 -0.201 0.000 1.017 286 F HN 0.031 nan 8.300 nan 0.000 0.483 287 Q N 0.317 119.920 119.800 -0.328 0.000 2.045 287 Q HA -0.268 4.072 4.340 -0.001 0.000 0.206 287 Q C 2.235 178.129 176.000 -0.176 0.000 0.991 287 Q CA 2.068 57.589 55.803 -0.470 0.000 0.851 287 Q CB -0.710 27.223 28.738 -1.342 0.000 0.911 287 Q HN 0.518 nan 8.270 nan 0.000 0.418 288 Q N -0.066 119.673 119.800 -0.101 0.000 2.012 288 Q HA -0.324 4.015 4.340 -0.001 0.000 0.211 288 Q C 1.972 178.010 176.000 0.063 0.000 1.009 288 Q CA 2.171 58.039 55.803 0.108 0.000 0.866 288 Q CB -0.421 28.410 28.738 0.155 0.000 0.945 288 Q HN 0.434 nan 8.270 nan 0.000 0.414 289 A N 0.349 123.202 122.820 0.054 0.000 1.892 289 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 289 A C 2.336 179.889 177.584 -0.051 0.000 1.188 289 A CA 2.036 54.091 52.037 0.031 0.000 0.631 289 A CB -1.672 17.383 19.000 0.093 0.000 0.822 289 A HN 0.700 nan 8.150 nan 0.000 0.447 290 G N -0.083 108.676 108.800 -0.068 0.000 2.469 290 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.220 290 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.220 290 G C 1.285 176.022 174.900 -0.273 0.000 1.136 290 G CA 1.091 46.098 45.100 -0.155 0.000 0.759 290 G HN 0.564 nan 8.290 nan 0.000 0.562 291 N N 1.209 119.834 118.700 -0.125 0.000 2.519 291 N HA -0.068 4.671 4.740 -0.001 0.000 0.186 291 N C 2.217 177.541 175.510 -0.311 0.000 1.062 291 N CA 0.930 53.894 53.050 -0.144 0.000 0.910 291 N CB -0.432 38.148 38.487 0.155 0.000 0.958 291 N HN 0.345 nan 8.380 nan 0.000 0.445 292 G N 1.310 109.954 108.800 -0.260 0.000 2.432 292 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.219 292 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.219 292 G C 1.488 176.161 174.900 -0.378 0.000 1.135 292 G CA 0.187 45.128 45.100 -0.265 0.000 0.767 292 G HN 0.210 nan 8.290 nan 0.000 0.550 293 I N 0.423 120.680 120.570 -0.522 0.000 2.226 293 I HA -0.074 4.095 4.170 -0.001 0.000 0.245 293 I C 2.414 178.245 176.117 -0.478 0.000 1.100 293 I CA 1.097 62.065 61.300 -0.554 0.000 1.374 293 I CB -1.111 36.429 38.000 -0.766 0.000 1.057 293 I HN 0.103 nan 8.210 nan 0.000 0.413 294 F N 1.233 121.018 119.950 -0.275 0.000 2.270 294 F HA 0.114 4.641 4.527 -0.001 0.000 0.295 294 F C 2.688 178.303 175.800 -0.309 0.000 1.087 294 F CA 0.684 58.496 58.000 -0.313 0.000 1.365 294 F CB -1.504 37.199 39.000 -0.496 0.000 1.056 294 F HN -0.038 nan 8.300 nan 0.000 0.506 295 A N 0.455 123.137 122.820 -0.230 0.000 1.908 295 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 295 A C 2.320 179.832 177.584 -0.120 0.000 1.181 295 A CA 1.755 53.707 52.037 -0.142 0.000 0.627 295 A CB -0.664 18.258 19.000 -0.130 0.000 0.818 295 A HN 0.317 nan 8.150 nan 0.000 0.445 296 R N -1.101 119.263 120.500 -0.226 0.000 2.127 296 R HA 0.003 4.342 4.340 -0.001 0.000 0.217 296 R C 2.490 178.732 176.300 -0.097 0.000 1.074 296 R CA 1.069 56.989 56.100 -0.301 0.000 0.991 296 R CB -0.215 29.668 30.300 -0.696 0.000 0.895 296 R HN 0.662 nan 8.270 nan 0.000 0.450 297 Q N 0.078 119.844 119.800 -0.056 0.000 2.030 297 Q HA -0.164 4.175 4.340 -0.001 0.000 0.204 297 Q C 2.223 178.258 176.000 0.059 0.000 0.986 297 Q CA 1.784 57.605 55.803 0.030 0.000 0.843 297 Q CB -0.182 28.590 28.738 0.057 0.000 0.904 297 Q HN 0.351 nan 8.270 nan 0.000 0.420 298 A N 0.841 123.695 122.820 0.056 0.000 1.883 298 A HA -0.219 4.101 4.320 -0.001 0.000 0.217 298 A C 2.043 179.678 177.584 0.085 0.000 1.186 298 A CA 1.447 53.530 52.037 0.076 0.000 0.624 298 A CB -0.780 18.269 19.000 0.083 0.000 0.822 298 A HN 0.355 nan 8.150 nan 0.000 0.444 299 L N -0.354 120.917 121.223 0.081 0.000 2.017 299 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 299 L C 2.367 179.314 176.870 0.128 0.000 1.073 299 L CA 1.706 56.612 54.840 0.110 0.000 0.745 299 L CB -0.576 41.557 42.059 0.125 0.000 0.894 299 L HN 0.420 nan 8.230 nan 0.000 0.432 300 L N -0.909 120.402 121.223 0.147 0.000 2.079 300 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 300 L C 2.608 179.541 176.870 0.105 0.000 1.081 300 L CA 1.261 56.186 54.840 0.143 0.000 0.752 300 L CB -0.786 41.368 42.059 0.159 0.000 0.896 300 L HN 0.404 nan 8.230 nan 0.000 0.433 301 A N -0.011 122.869 122.820 0.099 0.000 1.858 301 A HA -0.169 4.150 4.320 -0.001 0.000 0.216 301 A C 2.207 179.859 177.584 0.113 0.000 1.190 301 A CA 1.405 53.500 52.037 0.096 0.000 0.617 301 A CB -0.706 18.345 19.000 0.085 0.000 0.827 301 A HN 0.353 nan 8.150 nan 0.000 0.443 302 L N -0.438 120.852 121.223 0.112 0.000 2.083 302 L HA -0.144 4.195 4.340 -0.001 0.000 0.209 302 L C 2.471 179.429 176.870 0.148 0.000 1.083 302 L CA 1.035 55.952 54.840 0.127 0.000 0.752 302 L CB -0.544 41.580 42.059 0.110 0.000 0.899 302 L HN 0.254 nan 8.230 nan 0.000 0.433 303 V N -0.276 119.696 119.914 0.097 0.000 2.548 303 V HA -0.199 3.920 4.120 -0.001 0.000 0.249 303 V C 2.110 178.180 176.094 -0.040 0.000 1.055 303 V CA 1.353 63.665 62.300 0.020 0.000 1.065 303 V CB -0.045 31.783 31.823 0.008 0.000 0.681 303 V HN 0.362 nan 8.190 nan 0.000 0.462 304 L N -1.206 120.051 121.223 0.057 0.000 2.470 304 L HA 0.218 4.557 4.340 -0.001 0.000 0.219 304 L C 1.052 178.057 176.870 0.225 0.000 1.071 304 L CA 0.299 55.175 54.840 0.060 0.000 0.850 304 L CB 0.103 42.194 42.059 0.053 0.000 1.040 304 L HN 0.325 nan 8.230 nan 0.000 0.475 305 N N 0.318 119.167 118.700 0.248 0.000 2.473 305 N HA 0.105 4.844 4.740 -0.001 0.000 0.291 305 N C 0.554 176.210 175.510 0.244 0.000 1.083 305 N CA -0.193 52.996 53.050 0.231 0.000 0.951 305 N CB 1.932 40.493 38.487 0.123 0.000 1.164 305 N HN 0.024 nan 8.380 nan 0.000 0.480 306 R N 1.522 122.011 120.500 -0.018 0.000 2.075 306 R HA 0.021 4.360 4.340 -0.001 0.000 0.226 306 R C -0.549 175.610 176.300 -0.236 0.000 1.114 306 R CA 0.880 56.674 56.100 -0.510 0.000 0.972 306 R CB 0.230 30.121 30.300 -0.681 0.000 0.869 306 R HN 0.583 nan 8.270 nan 0.000 0.437 307 D N 0.936 121.275 120.400 -0.101 0.000 2.256 307 D HA 0.181 4.820 4.640 -0.001 0.000 0.240 307 D C -0.595 175.703 176.300 -0.004 0.000 1.062 307 D CA -0.555 53.412 54.000 -0.054 0.000 0.832 307 D CB 1.688 42.460 40.800 -0.047 0.000 1.135 307 D HN -0.066 nan 8.370 nan 0.000 0.484 308 L N 1.305 122.532 121.223 0.007 0.000 2.581 308 L HA -0.049 4.290 4.340 -0.001 0.000 0.299 308 L C 0.708 177.594 176.870 0.027 0.000 1.261 308 L CA 0.124 54.980 54.840 0.027 0.000 0.866 308 L CB -0.379 41.696 42.059 0.028 0.000 1.113 308 L HN 0.179 nan 8.230 nan 0.000 0.514 309 V N 1.434 121.371 119.914 0.038 0.000 2.583 309 V HA 0.497 4.616 4.120 -0.001 0.000 0.287 309 V C 0.187 176.299 176.094 0.031 0.000 1.051 309 V CA -0.884 61.437 62.300 0.035 0.000 1.010 309 V CB 0.712 32.560 31.823 0.043 0.000 0.988 309 V HN 0.557 nan 8.190 nan 0.000 0.478 310 L N 0.000 121.237 121.223 0.024 0.000 2.949 310 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 310 L CA 0.000 54.852 54.840 0.020 0.000 0.813 310 L CB 0.000 42.068 42.059 0.015 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502