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 1nbe_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFQ TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQQTEG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPEYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR 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 0.000 177.581 177.584 -0.006 0.000 1.274 1 A CA 0.000 51.982 52.037 -0.092 0.000 0.836 1 A CB 0.000 18.962 19.000 -0.064 0.000 0.831 2 N N 1.223 119.926 118.700 0.005 0.000 2.381 2 N HA 0.345 5.082 4.740 -0.004 0.000 0.241 2 N C -1.963 173.598 175.510 0.085 0.000 1.279 2 N CA -0.410 52.668 53.050 0.046 0.000 0.896 2 N CB 0.150 38.670 38.487 0.055 0.000 1.118 2 N HN 0.212 nan 8.380 nan 0.000 0.438 3 P HA -0.066 nan 4.420 nan 0.000 0.222 3 P C 0.462 177.799 177.300 0.061 0.000 1.147 3 P CA 1.068 64.201 63.100 0.056 0.000 0.790 3 P CB 0.175 31.898 31.700 0.038 0.000 0.780 4 L N -3.815 117.454 121.223 0.077 0.000 2.640 4 L HA 0.155 4.492 4.340 -0.004 0.000 0.230 4 L C 0.554 177.459 176.870 0.059 0.000 1.123 4 L CA -0.604 54.270 54.840 0.057 0.000 0.900 4 L CB -0.454 41.638 42.059 0.055 0.000 1.146 4 L HN -0.069 nan 8.230 nan 0.000 0.484 5 Y N 3.405 123.699 120.300 -0.010 0.000 2.804 5 Y HA -0.163 4.385 4.550 -0.004 0.000 0.338 5 Y C 1.130 177.008 175.900 -0.037 0.000 1.252 5 Y CA 0.216 58.307 58.100 -0.015 0.000 1.576 5 Y CB -0.009 38.445 38.460 -0.011 0.000 1.223 5 Y HN 0.248 nan 8.280 nan 0.000 0.536 6 Q N 1.488 120.881 119.800 -0.679 0.000 2.362 6 Q HA -0.326 4.012 4.340 -0.004 0.000 0.220 6 Q C 0.028 175.795 176.000 -0.387 0.000 0.713 6 Q CA 1.433 56.892 55.803 -0.574 0.000 1.345 6 Q CB -1.156 27.177 28.738 -0.675 0.000 1.570 6 Q HN 0.818 nan 8.270 nan 0.000 0.701 7 K N 0.757 121.002 120.400 -0.258 0.000 2.118 7 K HA 0.215 4.532 4.320 -0.004 0.000 0.264 7 K C -0.196 176.295 176.600 -0.182 0.000 1.000 7 K CA -0.446 55.710 56.287 -0.218 0.000 0.929 7 K CB 0.584 33.034 32.500 -0.084 0.000 1.021 7 K HN 0.036 nan 8.250 nan 0.000 0.463 8 H N 3.256 122.304 119.070 -0.036 0.000 2.548 8 H HA 0.194 4.747 4.556 -0.004 0.000 0.331 8 H C -0.119 175.205 175.328 -0.006 0.000 1.093 8 H CA -0.193 55.840 56.048 -0.025 0.000 1.367 8 H CB 0.764 30.509 29.762 -0.029 0.000 1.455 8 H HN 0.348 nan 8.280 nan 0.000 0.519 9 I N 5.267 125.920 120.570 0.139 0.000 2.330 9 I HA 0.019 4.186 4.170 -0.004 0.000 0.286 9 I C 0.622 176.787 176.117 0.081 0.000 1.025 9 I CA -0.065 61.294 61.300 0.097 0.000 1.197 9 I CB 1.061 39.119 38.000 0.098 0.000 1.358 9 I HN 0.506 nan 8.210 nan 0.000 0.467 10 I N 2.904 123.512 120.570 0.063 0.000 3.739 10 I HA 0.102 4.269 4.170 -0.004 0.000 0.272 10 I C 1.018 177.163 176.117 0.046 0.000 1.167 10 I CA 0.712 62.034 61.300 0.038 0.000 1.386 10 I CB 0.164 38.165 38.000 0.001 0.000 1.490 10 I HN 0.459 nan 8.210 nan 0.000 0.452 11 S N 0.088 115.814 115.700 0.044 0.000 2.600 11 S HA 0.476 4.943 4.470 -0.004 0.000 0.300 11 S C 0.384 175.014 174.600 0.051 0.000 1.087 11 S CA -0.401 57.827 58.200 0.046 0.000 0.965 11 S CB 1.944 65.162 63.200 0.030 0.000 1.089 11 S HN 0.069 nan 8.310 nan 0.000 0.496 12 I N 3.038 123.641 120.570 0.055 0.000 3.059 12 I HA 0.162 4.330 4.170 -0.004 0.000 0.270 12 I C 1.219 177.360 176.117 0.040 0.000 1.238 12 I CA 0.966 62.298 61.300 0.054 0.000 1.478 12 I CB -0.582 37.455 38.000 0.061 0.000 1.097 12 I HN 0.655 nan 8.210 nan 0.000 0.455 13 N N 0.562 119.282 118.700 0.034 0.000 2.396 13 N HA -0.106 4.632 4.740 -0.004 0.000 0.180 13 N C 1.180 176.699 175.510 0.014 0.000 1.028 13 N CA 0.829 53.892 53.050 0.021 0.000 0.893 13 N CB -0.266 38.232 38.487 0.018 0.000 0.967 13 N HN 0.264 nan 8.380 nan 0.000 0.440 14 D N 0.025 120.437 120.400 0.020 0.000 2.312 14 D HA 0.040 4.677 4.640 -0.004 0.000 0.211 14 D C 0.176 176.487 176.300 0.018 0.000 0.964 14 D CA 0.443 54.454 54.000 0.018 0.000 0.877 14 D CB 0.259 41.074 40.800 0.025 0.000 0.924 14 D HN 0.258 nan 8.370 nan 0.000 0.515 15 L N 0.626 121.861 121.223 0.021 0.000 2.325 15 L HA 0.347 4.684 4.340 -0.004 0.000 0.278 15 L C 0.615 177.484 176.870 -0.001 0.000 1.023 15 L CA -0.677 54.175 54.840 0.019 0.000 0.811 15 L CB 1.820 43.901 42.059 0.037 0.000 1.249 15 L HN -0.166 nan 8.230 nan 0.000 0.431 16 S N 1.074 116.766 115.700 -0.014 0.000 2.730 16 S HA 0.369 4.836 4.470 -0.004 0.000 0.284 16 S C 0.843 175.394 174.600 -0.081 0.000 1.153 16 S CA -0.862 57.308 58.200 -0.051 0.000 0.995 16 S CB 1.890 65.064 63.200 -0.043 0.000 1.058 16 S HN 0.682 nan 8.310 nan 0.000 0.552 17 R N 0.312 120.703 120.500 -0.182 0.000 2.117 17 R HA -0.170 4.168 4.340 -0.004 0.000 0.243 17 R C 0.657 176.901 176.300 -0.094 0.000 1.143 17 R CA 1.953 57.859 56.100 -0.323 0.000 0.968 17 R CB -0.521 29.485 30.300 -0.491 0.000 0.863 17 R HN 0.687 nan 8.270 nan 0.000 0.444 18 D N 0.086 120.459 120.400 -0.046 0.000 2.277 18 D HA -0.091 4.547 4.640 -0.004 0.000 0.208 18 D C 1.051 177.372 176.300 0.035 0.000 0.962 18 D CA 0.842 54.849 54.000 0.012 0.000 0.865 18 D CB -0.047 40.756 40.800 0.005 0.000 0.939 18 D HN 0.267 nan 8.370 nan 0.000 0.510 19 D N 0.047 120.464 120.400 0.027 0.000 2.213 19 D HA 0.007 4.644 4.640 -0.004 0.000 0.205 19 D C 2.383 178.723 176.300 0.066 0.000 0.961 19 D CA 0.218 54.243 54.000 0.041 0.000 0.853 19 D CB 0.013 40.832 40.800 0.032 0.000 0.967 19 D HN 0.229 nan 8.370 nan 0.000 0.496 20 L N 0.500 121.777 121.223 0.091 0.000 2.027 20 L HA -0.117 4.220 4.340 -0.004 0.000 0.206 20 L C 1.906 178.873 176.870 0.160 0.000 1.074 20 L CA 1.113 56.042 54.840 0.148 0.000 0.745 20 L CB -0.614 41.591 42.059 0.244 0.000 0.898 20 L HN -0.037 nan 8.230 nan 0.000 0.433 21 N N 0.070 118.879 118.700 0.181 0.000 2.223 21 N HA -0.204 4.534 4.740 -0.004 0.000 0.185 21 N C 1.722 177.290 175.510 0.096 0.000 1.016 21 N CA 0.894 54.041 53.050 0.161 0.000 0.863 21 N CB -0.095 38.496 38.487 0.174 0.000 0.983 21 N HN 0.182 nan 8.380 nan 0.000 0.429 22 L N 0.474 121.742 121.223 0.074 0.000 2.005 22 L HA -0.042 4.295 4.340 -0.004 0.000 0.207 22 L C 1.852 178.743 176.870 0.035 0.000 1.072 22 L CA 1.422 56.292 54.840 0.049 0.000 0.744 22 L CB -0.711 41.375 42.059 0.044 0.000 0.895 22 L HN -0.073 nan 8.230 nan 0.000 0.433 23 V N 0.160 120.098 119.914 0.039 0.000 2.287 23 V HA -0.331 3.786 4.120 -0.004 0.000 0.248 23 V C 2.699 178.776 176.094 -0.027 0.000 1.053 23 V CA 2.306 64.614 62.300 0.013 0.000 1.027 23 V CB -0.654 31.186 31.823 0.029 0.000 0.646 23 V HN 0.496 nan 8.190 nan 0.000 0.447 24 L N -0.111 121.119 121.223 0.012 0.000 2.042 24 L HA -0.194 4.143 4.340 -0.004 0.000 0.210 24 L C 2.761 179.619 176.870 -0.020 0.000 1.076 24 L CA 1.635 56.473 54.840 -0.002 0.000 0.749 24 L CB -0.905 41.224 42.059 0.117 0.000 0.893 24 L HN 0.376 nan 8.230 nan 0.000 0.432 25 A N -0.151 122.682 122.820 0.022 0.000 1.892 25 A HA -0.243 4.074 4.320 -0.004 0.000 0.218 25 A C 2.377 179.950 177.584 -0.017 0.000 1.188 25 A CA 2.603 54.652 52.037 0.021 0.000 0.631 25 A CB -1.053 17.966 19.000 0.031 0.000 0.822 25 A HN 0.427 nan 8.150 nan 0.000 0.447 26 T N 0.369 114.903 114.554 -0.032 0.000 2.674 26 T HA -0.025 4.322 4.350 -0.004 0.000 0.265 26 T C 2.273 176.917 174.700 -0.094 0.000 1.039 26 T CA 1.831 63.905 62.100 -0.043 0.000 1.150 26 T CB -0.688 68.165 68.868 -0.026 0.000 0.864 26 T HN 0.655 nan 8.240 nan 0.000 0.427 27 A N 1.826 124.533 122.820 -0.189 0.000 1.903 27 A HA -0.069 4.248 4.320 -0.004 0.000 0.219 27 A C 2.683 180.057 177.584 -0.350 0.000 1.191 27 A CA 2.377 54.203 52.037 -0.352 0.000 0.638 27 A CB -1.351 17.194 19.000 -0.758 0.000 0.823 27 A HN 0.552 nan 8.150 nan 0.000 0.451 28 A N -0.532 122.131 122.820 -0.262 0.000 1.908 28 A HA -0.199 4.118 4.320 -0.004 0.000 0.218 28 A C 2.113 179.673 177.584 -0.040 0.000 1.181 28 A CA 1.965 54.006 52.037 0.007 0.000 0.627 28 A CB -0.443 18.644 19.000 0.145 0.000 0.818 28 A HN 0.596 nan 8.150 nan 0.000 0.445 29 K N -0.745 119.626 120.400 -0.047 0.000 2.217 29 K HA 0.149 4.466 4.320 -0.004 0.000 0.202 29 K C 1.687 178.261 176.600 -0.043 0.000 1.051 29 K CA 0.779 57.045 56.287 -0.035 0.000 0.952 29 K CB -0.177 32.313 32.500 -0.017 0.000 0.736 29 K HN 0.431 nan 8.250 nan 0.000 0.453 30 L N 0.806 121.999 121.223 -0.050 0.000 2.270 30 L HA -0.062 4.275 4.340 -0.004 0.000 0.210 30 L C 2.444 179.286 176.870 -0.047 0.000 1.104 30 L CA 0.742 55.578 54.840 -0.006 0.000 0.804 30 L CB -0.069 42.019 42.059 0.049 0.000 0.937 30 L HN 0.101 nan 8.230 nan 0.000 0.450 31 K N 0.435 120.690 120.400 -0.241 0.000 2.057 31 K HA -0.187 4.131 4.320 -0.004 0.000 0.207 31 K C 2.087 178.512 176.600 -0.291 0.000 1.049 31 K CA 1.394 57.287 56.287 -0.657 0.000 0.931 31 K CB -0.050 31.877 32.500 -0.955 0.000 0.714 31 K HN 0.255 nan 8.250 nan 0.000 0.440 32 A N 1.320 124.044 122.820 -0.161 0.000 1.845 32 A HA -0.093 4.225 4.320 -0.004 0.000 0.215 32 A C 0.360 177.921 177.584 -0.038 0.000 1.195 32 A CA 1.432 53.423 52.037 -0.077 0.000 0.616 32 A CB -0.221 18.751 19.000 -0.046 0.000 0.832 32 A HN 0.428 nan 8.150 nan 0.000 0.443 33 N N 0.327 119.013 118.700 -0.023 0.000 2.623 33 N HA 0.383 5.121 4.740 -0.004 0.000 0.256 33 N C -3.213 172.306 175.510 0.014 0.000 1.045 33 N CA -1.248 51.802 53.050 -0.001 0.000 0.863 33 N CB 0.989 39.476 38.487 -0.000 0.000 1.182 33 N HN 0.051 nan 8.380 nan 0.000 0.523 34 P HA 0.062 nan 4.420 nan 0.000 0.266 34 P C -0.299 177.026 177.300 0.042 0.000 1.195 34 P CA 0.127 63.260 63.100 0.056 0.000 0.768 34 P CB 0.623 32.366 31.700 0.071 0.000 0.838 35 Q N 3.758 123.585 119.800 0.046 0.000 2.965 35 Q HA 0.177 4.514 4.340 -0.004 0.000 0.288 35 Q C -1.817 174.204 176.000 0.036 0.000 0.974 35 Q CA -1.659 54.163 55.803 0.032 0.000 0.849 35 Q CB 1.064 29.818 28.738 0.027 0.000 1.280 35 Q HN 0.403 nan 8.270 nan 0.000 0.441 36 P HA -0.096 nan 4.420 nan 0.000 0.236 36 P C 0.043 177.356 177.300 0.022 0.000 1.172 36 P CA 0.997 64.119 63.100 0.036 0.000 0.759 36 P CB 0.582 32.303 31.700 0.034 0.000 0.843 37 E N -1.656 118.549 120.200 0.008 0.000 2.715 37 E HA 0.080 4.427 4.350 -0.004 0.000 0.224 37 E C 1.298 177.886 176.600 -0.021 0.000 0.962 37 E CA -0.314 56.076 56.400 -0.017 0.000 1.145 37 E CB -0.086 29.593 29.700 -0.034 0.000 1.083 37 E HN -0.000 nan 8.360 nan 0.000 0.506 38 L N 0.770 121.995 121.223 0.003 0.000 2.043 38 L HA -0.147 4.190 4.340 -0.004 0.000 0.212 38 L C 1.487 178.366 176.870 0.015 0.000 1.075 38 L CA 1.893 56.740 54.840 0.011 0.000 0.752 38 L CB -0.044 42.030 42.059 0.025 0.000 0.891 38 L HN 0.182 nan 8.230 nan 0.000 0.432 39 L N -0.539 120.696 121.223 0.020 0.000 2.741 39 L HA 0.125 4.463 4.340 -0.004 0.000 0.237 39 L C 0.693 177.573 176.870 0.017 0.000 1.178 39 L CA -0.274 54.586 54.840 0.033 0.000 0.973 39 L CB -0.333 41.756 42.059 0.050 0.000 1.255 39 L HN 0.126 nan 8.230 nan 0.000 0.498 40 K N 0.523 120.896 120.400 -0.046 0.000 2.484 40 K HA -0.089 4.229 4.320 -0.004 0.000 0.280 40 K C 0.269 176.794 176.600 -0.126 0.000 1.013 40 K CA 0.451 56.648 56.287 -0.151 0.000 1.029 40 K CB 0.187 32.501 32.500 -0.311 0.000 0.902 40 K HN 0.219 nan 8.250 nan 0.000 0.481 41 H N -0.163 118.936 119.070 0.047 0.000 3.844 41 H HA -0.133 4.420 4.556 -0.004 0.000 0.156 41 H C -0.570 174.787 175.328 0.047 0.000 0.843 41 H CA 0.863 56.937 56.048 0.044 0.000 1.249 41 H CB -0.907 28.878 29.762 0.039 0.000 0.886 41 H HN 0.552 nan 8.280 nan 0.000 0.444 42 K N 1.201 121.694 120.400 0.156 0.000 2.098 42 K HA 0.650 4.968 4.320 -0.004 0.000 0.257 42 K C 0.429 177.089 176.600 0.100 0.000 0.999 42 K CA -0.585 55.769 56.287 0.113 0.000 0.924 42 K CB 1.874 34.428 32.500 0.089 0.000 1.028 42 K HN -0.029 nan 8.250 nan 0.000 0.466 43 V N 3.543 123.508 119.914 0.084 0.000 2.483 43 V HA 0.442 4.560 4.120 -0.004 0.000 0.297 43 V C -0.118 176.013 176.094 0.063 0.000 1.027 43 V CA -0.759 61.586 62.300 0.076 0.000 0.855 43 V CB 1.513 33.382 31.823 0.077 0.000 0.995 43 V HN 0.556 nan 8.190 nan 0.000 0.424 44 I N 3.492 124.089 120.570 0.045 0.000 2.530 44 I HA 0.721 4.889 4.170 -0.004 0.000 0.297 44 I C 0.392 176.513 176.117 0.007 0.000 1.011 44 I CA -0.746 60.568 61.300 0.023 0.000 1.107 44 I CB 2.081 40.086 38.000 0.008 0.000 1.285 44 I HN 0.666 nan 8.210 nan 0.000 0.436 45 A N 3.804 126.619 122.820 -0.009 0.000 2.289 45 A HA 0.424 4.742 4.320 -0.004 0.000 0.298 45 A C 0.038 177.540 177.584 -0.136 0.000 1.208 45 A CA -0.242 51.768 52.037 -0.044 0.000 0.845 45 A CB 0.769 19.761 19.000 -0.014 0.000 1.125 45 A HN 0.615 nan 8.150 nan 0.000 0.517 46 S N 2.196 117.799 115.700 -0.162 0.000 2.665 46 S HA 0.288 4.756 4.470 -0.004 0.000 0.230 46 S C -0.440 173.911 174.600 -0.414 0.000 1.326 46 S CA -0.532 57.574 58.200 -0.156 0.000 1.055 46 S CB -0.921 62.279 63.200 0.001 0.000 1.178 46 S HN 0.704 nan 8.310 nan 0.000 0.489 47 C N 5.443 124.354 119.300 -0.649 0.000 2.145 47 C HA 0.389 4.847 4.460 -0.004 0.000 0.374 47 C C 0.131 174.544 174.990 -0.961 0.000 1.035 47 C CA -0.871 57.415 59.018 -1.220 0.000 1.431 47 C CB -2.330 24.811 27.740 -0.998 0.000 1.789 47 C HN 0.763 nan 8.230 nan 0.000 0.483 48 F N 2.325 121.883 119.950 -0.654 0.000 2.605 48 F HA 0.264 4.788 4.527 -0.004 0.000 0.352 48 F C 1.142 176.865 175.800 -0.127 0.000 1.236 48 F CA -0.710 57.138 58.000 -0.253 0.000 1.267 48 F CB -0.348 38.567 39.000 -0.142 0.000 1.632 48 F HN 0.521 nan 8.300 nan 0.000 0.639 49 F N 0.310 120.251 119.950 -0.014 0.000 2.307 49 F HA -0.146 4.378 4.527 -0.004 0.000 0.301 49 F C 1.385 177.176 175.800 -0.015 0.000 1.076 49 F CA 0.904 58.934 58.000 0.050 0.000 1.383 49 F CB -0.101 38.815 39.000 -0.140 0.000 1.055 49 F HN 0.257 nan 8.300 nan 0.000 0.526 50 E N 0.605 120.913 120.200 0.181 0.000 2.191 50 E HA 0.546 4.893 4.350 -0.004 0.000 0.263 50 E C -0.626 176.102 176.600 0.214 0.000 0.881 50 E CA -0.860 55.621 56.400 0.134 0.000 0.757 50 E CB 1.313 31.068 29.700 0.091 0.000 1.147 50 E HN 0.039 nan 8.360 nan 0.000 0.414 51 A N 3.330 126.246 122.820 0.160 0.000 2.520 51 A HA 0.337 4.655 4.320 -0.004 0.000 0.235 51 A C 0.062 177.720 177.584 0.124 0.000 1.065 51 A CA 0.357 52.479 52.037 0.141 0.000 0.764 51 A CB 0.603 19.645 19.000 0.069 0.000 1.002 51 A HN 0.477 nan 8.150 nan 0.000 0.502 52 S N 0.694 116.409 115.700 0.025 0.000 2.277 52 S HA 0.265 4.733 4.470 -0.004 0.000 0.230 52 S C 0.673 175.149 174.600 -0.207 0.000 0.893 52 S CA 0.060 58.246 58.200 -0.024 0.000 1.044 52 S CB -0.192 63.084 63.200 0.127 0.000 1.252 52 S HN 0.824 nan 8.310 nan 0.000 0.393 53 T N 4.546 119.024 114.554 -0.127 0.000 2.674 53 T HA -0.132 4.216 4.350 -0.004 0.000 0.265 53 T C 1.956 176.591 174.700 -0.108 0.000 1.039 53 T CA 1.577 63.595 62.100 -0.136 0.000 1.150 53 T CB -0.204 68.623 68.868 -0.070 0.000 0.864 53 T HN 0.665 nan 8.240 nan 0.000 0.427 54 R N 0.994 121.472 120.500 -0.037 0.000 2.115 54 R HA -0.128 4.210 4.340 -0.004 0.000 0.239 54 R C 2.780 179.085 176.300 0.008 0.000 1.133 54 R CA 2.055 58.160 56.100 0.008 0.000 0.935 54 R CB -1.237 29.099 30.300 0.059 0.000 0.853 54 R HN 0.296 nan 8.270 nan 0.000 0.433 55 T N 0.352 114.931 114.554 0.041 0.000 2.821 55 T HA -0.115 4.232 4.350 -0.004 0.000 0.267 55 T C 1.793 176.521 174.700 0.047 0.000 1.046 55 T CA 1.321 63.515 62.100 0.156 0.000 1.139 55 T CB -0.148 68.954 68.868 0.391 0.000 0.871 55 T HN 0.295 nan 8.240 nan 0.000 0.454 56 R N 0.569 120.786 120.500 -0.472 0.000 2.062 56 R HA 0.082 4.419 4.340 -0.004 0.000 0.231 56 R C 2.415 178.600 176.300 -0.191 0.000 1.136 56 R CA 0.986 56.645 56.100 -0.737 0.000 0.948 56 R CB -0.445 29.178 30.300 -1.128 0.000 0.845 56 R HN 0.315 nan 8.270 nan 0.000 0.430 57 L N 0.403 121.535 121.223 -0.152 0.000 2.079 57 L HA -0.217 4.120 4.340 -0.004 0.000 0.210 57 L C 2.668 179.524 176.870 -0.023 0.000 1.081 57 L CA 1.668 56.471 54.840 -0.062 0.000 0.752 57 L CB -0.438 41.589 42.059 -0.054 0.000 0.896 57 L HN 0.359 nan 8.230 nan 0.000 0.433 58 S N -0.502 115.186 115.700 -0.021 0.000 2.345 58 S HA -0.180 4.287 4.470 -0.004 0.000 0.220 58 S C 1.932 176.500 174.600 -0.054 0.000 1.031 58 S CA 1.067 59.233 58.200 -0.058 0.000 0.996 58 S CB -0.311 62.837 63.200 -0.087 0.000 0.882 58 S HN 0.271 nan 8.310 nan 0.000 0.445 59 F N 1.989 121.942 119.950 0.006 0.000 2.091 59 F HA -0.133 4.392 4.527 -0.004 0.000 0.299 59 F C 2.786 178.566 175.800 -0.033 0.000 1.103 59 F CA 2.012 60.028 58.000 0.026 0.000 1.228 59 F CB -0.705 38.370 39.000 0.124 0.000 0.984 59 F HN 0.333 nan 8.300 nan 0.000 0.477 60 Q N -1.022 118.868 119.800 0.150 0.000 2.124 60 Q HA -0.175 4.163 4.340 -0.004 0.000 0.202 60 Q C 2.085 178.033 176.000 -0.086 0.000 0.977 60 Q CA 2.035 57.821 55.803 -0.028 0.000 0.850 60 Q CB -0.391 28.334 28.738 -0.022 0.000 0.901 60 Q HN 0.364 nan 8.270 nan 0.000 0.429 61 T N -0.067 114.488 114.554 0.002 0.000 2.821 61 T HA -0.098 4.249 4.350 -0.004 0.000 0.267 61 T C 2.023 176.719 174.700 -0.007 0.000 1.046 61 T CA 1.185 63.300 62.100 0.025 0.000 1.139 61 T CB -0.142 68.719 68.868 -0.010 0.000 0.871 61 T HN 0.143 nan 8.240 nan 0.000 0.454 62 S N 0.993 116.670 115.700 -0.038 0.000 2.382 62 S HA -0.013 4.455 4.470 -0.004 0.000 0.228 62 S C 2.062 176.663 174.600 0.002 0.000 1.027 62 S CA 1.114 59.293 58.200 -0.036 0.000 0.991 62 S CB -0.318 62.848 63.200 -0.057 0.000 0.823 62 S HN 0.432 nan 8.310 nan 0.000 0.469 63 M N 0.086 119.668 119.600 -0.030 0.000 2.132 63 M HA -0.068 4.409 4.480 -0.004 0.000 0.263 63 M C 1.869 178.139 176.300 -0.050 0.000 1.065 63 M CA 1.184 56.442 55.300 -0.070 0.000 1.122 63 M CB -0.474 32.024 32.600 -0.170 0.000 1.365 63 M HN 0.267 nan 8.290 nan 0.000 0.411 64 H N 0.189 119.284 119.070 0.042 0.000 2.491 64 H HA 0.036 4.589 4.556 -0.004 0.000 0.290 64 H C 1.646 176.988 175.328 0.023 0.000 1.050 64 H CA 0.987 57.052 56.048 0.028 0.000 1.309 64 H CB -0.193 29.581 29.762 0.020 0.000 1.392 64 H HN 0.344 nan 8.280 nan 0.000 0.554 65 R N 0.140 120.712 120.500 0.121 0.000 2.310 65 R HA 0.148 4.486 4.340 -0.004 0.000 0.202 65 R C 1.115 177.458 176.300 0.072 0.000 0.933 65 R CA 0.116 56.266 56.100 0.084 0.000 1.054 65 R CB 0.553 30.890 30.300 0.062 0.000 0.985 65 R HN 0.258 nan 8.270 nan 0.000 0.489 66 L N -0.729 120.536 121.223 0.069 0.000 2.906 66 L HA 0.254 4.592 4.340 -0.004 0.000 0.255 66 L C 0.921 177.820 176.870 0.049 0.000 1.166 66 L CA 0.161 55.034 54.840 0.055 0.000 0.977 66 L CB 0.840 42.931 42.059 0.053 0.000 1.313 66 L HN 0.373 nan 8.230 nan 0.000 0.549 67 G N 0.328 109.167 108.800 0.065 0.000 2.199 67 G HA2 -0.293 3.665 3.960 -0.004 0.000 0.254 67 G HA3 -0.293 3.665 3.960 -0.004 0.000 0.254 67 G C 0.506 175.451 174.900 0.075 0.000 0.982 67 G CA 0.093 45.226 45.100 0.054 0.000 0.632 67 G HN 0.470 nan 8.290 nan 0.000 0.529 68 A N 0.168 123.038 122.820 0.082 0.000 2.366 68 A HA 0.749 5.066 4.320 -0.004 0.000 0.249 68 A C 0.871 178.528 177.584 0.122 0.000 1.084 68 A CA 1.112 53.199 52.037 0.083 0.000 0.794 68 A CB 0.482 19.513 19.000 0.052 0.000 1.034 68 A HN 1.060 nan 8.150 nan 0.000 0.491 69 S N -1.100 114.668 115.700 0.112 0.000 2.730 69 S HA 0.697 5.165 4.470 -0.004 0.000 0.284 69 S C -0.517 174.134 174.600 0.086 0.000 1.153 69 S CA -0.531 57.754 58.200 0.142 0.000 0.995 69 S CB 1.460 64.731 63.200 0.119 0.000 1.058 69 S HN 0.772 nan 8.310 nan 0.000 0.552 70 V N 1.256 121.233 119.914 0.106 0.000 2.851 70 V HA 0.625 4.742 4.120 -0.004 0.000 0.307 70 V C -0.699 175.433 176.094 0.063 0.000 1.129 70 V CA -0.814 61.511 62.300 0.042 0.000 0.932 70 V CB 1.615 33.421 31.823 -0.029 0.000 1.024 70 V HN 0.815 nan 8.190 nan 0.000 0.426 71 V N 0.481 120.421 119.914 0.044 0.000 3.102 71 V HA 1.172 5.289 4.120 -0.004 0.000 0.312 71 V C 0.117 176.228 176.094 0.029 0.000 1.135 71 V CA -0.011 62.322 62.300 0.054 0.000 1.022 71 V CB 1.535 33.399 31.823 0.068 0.000 1.056 71 V HN 1.794 nan 8.190 nan 0.000 0.436 72 G N 0.803 109.633 108.800 0.050 0.000 2.359 72 G HA2 0.585 4.542 3.960 -0.004 0.000 0.293 72 G HA3 0.585 4.542 3.960 -0.004 0.000 0.293 72 G C -1.556 173.372 174.900 0.047 0.000 1.300 72 G CA -0.062 45.003 45.100 -0.058 0.000 0.888 72 G HN 2.134 nan 8.290 nan 0.000 0.541 73 F N -1.448 118.479 119.950 -0.039 0.000 2.754 73 F HA 0.927 5.452 4.527 -0.004 0.000 0.320 73 F C -0.134 175.655 175.800 -0.018 0.000 1.156 73 F CA -0.831 57.141 58.000 -0.046 0.000 0.950 73 F CB 1.498 40.440 39.000 -0.096 0.000 1.388 73 F HN 1.107 nan 8.300 nan 0.000 0.485 74 S N -0.444 115.415 115.700 0.264 0.000 2.579 74 S HA 0.548 5.016 4.470 -0.004 0.000 0.272 74 S C -1.582 173.127 174.600 0.182 0.000 1.141 74 S CA -0.717 57.599 58.200 0.194 0.000 0.843 74 S CB 1.665 64.921 63.200 0.093 0.000 1.122 74 S HN 1.199 nan 8.310 nan 0.000 0.468 75 D N 0.497 120.993 120.400 0.159 0.000 5.070 75 D HA -0.161 4.476 4.640 -0.004 0.000 0.239 75 D C -0.497 175.864 176.300 0.101 0.000 1.194 75 D CA 0.529 54.595 54.000 0.110 0.000 1.284 75 D CB -0.638 40.203 40.800 0.069 0.000 0.729 75 D HN 0.533 nan 8.370 nan 0.000 0.365 76 S N 2.983 118.743 115.700 0.100 0.000 3.697 76 S HA 0.468 4.935 4.470 -0.004 0.000 0.207 76 S C 1.666 176.283 174.600 0.029 0.000 1.459 76 S CA 0.132 58.374 58.200 0.069 0.000 1.122 76 S CB 0.090 63.363 63.200 0.121 0.000 1.311 76 S HN 0.603 nan 8.310 nan 0.000 0.487 77 A N 2.526 125.357 122.820 0.018 0.000 1.881 77 A HA -0.251 4.066 4.320 -0.004 0.000 0.219 77 A C 1.903 179.485 177.584 -0.003 0.000 1.215 77 A CA 2.492 54.534 52.037 0.007 0.000 0.648 77 A CB -0.442 18.560 19.000 0.003 0.000 0.832 77 A HN 0.674 nan 8.150 nan 0.000 0.455 78 N N -4.094 114.598 118.700 -0.013 0.000 2.428 78 N HA 0.024 4.761 4.740 -0.004 0.000 0.249 78 N C -0.555 174.938 175.510 -0.029 0.000 1.092 78 N CA 0.761 53.800 53.050 -0.019 0.000 0.833 78 N CB 0.733 39.208 38.487 -0.021 0.000 1.575 78 N HN 0.153 nan 8.380 nan 0.000 0.476 79 T N 1.083 115.607 114.554 -0.050 0.000 2.265 79 T HA -0.165 4.183 4.350 -0.004 0.000 0.553 79 T C 0.718 175.383 174.700 -0.058 0.000 0.873 79 T CA 0.753 62.801 62.100 -0.086 0.000 3.443 79 T CB -1.035 67.759 68.868 -0.123 0.000 1.306 79 T HN 0.272 nan 8.240 nan 0.000 0.297 80 S N 0.991 116.659 115.700 -0.054 0.000 2.520 80 S HA -0.058 4.409 4.470 -0.004 0.000 0.249 80 S C 0.922 175.498 174.600 -0.041 0.000 0.983 80 S CA 0.455 58.631 58.200 -0.040 0.000 0.958 80 S CB -0.154 63.025 63.200 -0.036 0.000 0.750 80 S HN 0.756 nan 8.310 nan 0.000 0.527 81 L N 0.454 121.642 121.223 -0.058 0.000 2.265 81 L HA 0.598 4.935 4.340 -0.004 0.000 0.289 81 L C 0.997 177.856 176.870 -0.018 0.000 1.033 81 L CA 0.227 55.034 54.840 -0.055 0.000 0.814 81 L CB 0.374 42.367 42.059 -0.109 0.000 1.203 81 L HN 0.336 nan 8.230 nan 0.000 0.423 82 G N 3.786 112.589 108.800 0.005 0.000 3.329 82 G HA2 -0.346 3.612 3.960 -0.004 0.000 0.220 82 G HA3 -0.346 3.612 3.960 -0.004 0.000 0.220 82 G C 1.191 176.095 174.900 0.006 0.000 1.358 82 G CA 0.409 45.526 45.100 0.030 0.000 0.856 82 G HN 0.620 nan 8.290 nan 0.000 0.551 83 K N 1.052 121.456 120.400 0.008 0.000 2.005 83 K HA 0.032 4.349 4.320 -0.004 0.000 0.206 83 K C 2.442 179.034 176.600 -0.013 0.000 1.044 83 K CA 1.679 57.965 56.287 -0.003 0.000 0.942 83 K CB -0.455 32.045 32.500 -0.001 0.000 0.727 83 K HN 0.372 nan 8.250 nan 0.000 0.439 84 K N -0.371 120.019 120.400 -0.017 0.000 2.001 84 K HA -0.163 4.154 4.320 -0.004 0.000 0.214 84 K C 1.435 178.023 176.600 -0.020 0.000 1.050 84 K CA 2.277 58.553 56.287 -0.019 0.000 0.934 84 K CB -0.192 32.295 32.500 -0.022 0.000 0.718 84 K HN 0.443 nan 8.250 nan 0.000 0.443 85 G N -0.152 108.634 108.800 -0.023 0.000 4.474 85 G HA2 -0.088 3.870 3.960 -0.004 0.000 0.202 85 G HA3 -0.088 3.870 3.960 -0.004 0.000 0.202 85 G C -0.559 174.319 174.900 -0.036 0.000 0.708 85 G CA -0.031 45.052 45.100 -0.028 0.000 0.806 85 G HN 0.341 nan 8.290 nan 0.000 0.508 86 E N 2.697 122.876 120.200 -0.035 0.000 2.366 86 E HA 0.419 4.766 4.350 -0.004 0.000 0.266 86 E C 0.818 177.382 176.600 -0.060 0.000 1.015 86 E CA 0.261 56.634 56.400 -0.046 0.000 0.906 86 E CB 0.449 30.129 29.700 -0.033 0.000 0.979 86 E HN 0.252 nan 8.360 nan 0.000 0.443 87 T N 2.949 117.447 114.554 -0.093 0.000 2.851 87 T HA 0.057 4.404 4.350 -0.004 0.000 0.298 87 T C 1.229 175.832 174.700 -0.162 0.000 0.977 87 T CA -0.827 61.198 62.100 -0.124 0.000 1.126 87 T CB 1.011 69.784 68.868 -0.158 0.000 0.916 87 T HN 0.573 nan 8.240 nan 0.000 0.529 88 L N 3.577 124.708 121.223 -0.155 0.000 2.054 88 L HA -0.195 4.142 4.340 -0.004 0.000 0.220 88 L C 2.746 179.470 176.870 -0.242 0.000 1.081 88 L CA 2.719 57.452 54.840 -0.178 0.000 0.780 88 L CB -1.493 40.435 42.059 -0.219 0.000 0.893 88 L HN 0.981 nan 8.230 nan 0.000 0.438 89 A N -1.002 121.562 122.820 -0.427 0.000 1.884 89 A HA -0.317 4.000 4.320 -0.004 0.000 0.219 89 A C 2.034 179.214 177.584 -0.673 0.000 1.197 89 A CA 2.320 53.775 52.037 -0.970 0.000 0.637 89 A CB -1.083 16.926 19.000 -1.651 0.000 0.827 89 A HN 0.585 nan 8.150 nan 0.000 0.450 90 D N -0.986 119.152 120.400 -0.438 0.000 2.178 90 D HA -0.062 4.575 4.640 -0.004 0.000 0.202 90 D C 2.083 178.299 176.300 -0.141 0.000 0.974 90 D CA 1.701 55.554 54.000 -0.245 0.000 0.841 90 D CB -0.570 40.127 40.800 -0.172 0.000 0.953 90 D HN 0.482 nan 8.370 nan 0.000 0.478 91 T N 0.976 115.470 114.554 -0.101 0.000 2.777 91 T HA -0.075 4.272 4.350 -0.004 0.000 0.266 91 T C 1.934 176.641 174.700 0.010 0.000 1.040 91 T CA 0.402 62.501 62.100 -0.002 0.000 1.141 91 T CB 0.090 69.022 68.868 0.106 0.000 0.868 91 T HN 0.063 nan 8.240 nan 0.000 0.444 92 I N 1.933 122.504 120.570 0.002 0.000 2.163 92 I HA -0.094 4.073 4.170 -0.004 0.000 0.240 92 I C 2.646 178.756 176.117 -0.012 0.000 1.081 92 I CA 1.117 62.436 61.300 0.031 0.000 1.353 92 I CB -1.622 36.416 38.000 0.064 0.000 1.054 92 I HN 0.173 nan 8.210 nan 0.000 0.407 93 S N 0.670 116.361 115.700 -0.014 0.000 2.413 93 S HA -0.167 4.300 4.470 -0.004 0.000 0.237 93 S C 2.164 176.714 174.600 -0.082 0.000 1.044 93 S CA 1.417 59.613 58.200 -0.007 0.000 1.024 93 S CB -0.440 62.751 63.200 -0.015 0.000 0.829 93 S HN 0.289 nan 8.310 nan 0.000 0.475 94 V N 1.181 121.009 119.914 -0.142 0.000 2.426 94 V HA 0.038 4.155 4.120 -0.004 0.000 0.242 94 V C 2.001 177.748 176.094 -0.578 0.000 1.036 94 V CA 0.987 63.124 62.300 -0.270 0.000 1.044 94 V CB -0.437 31.269 31.823 -0.196 0.000 0.688 94 V HN 0.425 nan 8.190 nan 0.000 0.462 95 I N 1.361 121.666 120.570 -0.441 0.000 2.264 95 I HA -0.230 3.938 4.170 -0.004 0.000 0.248 95 I C 2.444 178.400 176.117 -0.268 0.000 1.111 95 I CA 1.825 62.855 61.300 -0.449 0.000 1.382 95 I CB -0.404 37.553 38.000 -0.072 0.000 1.060 95 I HN 0.439 nan 8.210 nan 0.000 0.418 96 S N -0.445 115.169 115.700 -0.143 0.000 2.537 96 S HA -0.128 4.340 4.470 -0.004 0.000 0.240 96 S C 1.713 176.290 174.600 -0.039 0.000 0.981 96 S CA 1.258 59.429 58.200 -0.047 0.000 0.948 96 S CB -0.972 62.227 63.200 -0.002 0.000 0.759 96 S HN 0.624 nan 8.310 nan 0.000 0.531 97 T N -2.606 111.878 114.554 -0.117 0.000 3.086 97 T HA 0.255 4.602 4.350 -0.004 0.000 0.250 97 T C 0.989 175.802 174.700 0.188 0.000 1.074 97 T CA -0.191 61.910 62.100 0.002 0.000 0.988 97 T CB -0.298 68.567 68.868 -0.005 0.000 0.988 97 T HN 0.392 nan 8.240 nan 0.000 0.530 98 Y N 1.832 122.156 120.300 0.039 0.000 2.447 98 Y HA 0.457 5.004 4.550 -0.004 0.000 0.286 98 Y C 1.581 177.503 175.900 0.036 0.000 1.153 98 Y CA -0.970 57.153 58.100 0.037 0.000 1.241 98 Y CB -0.809 37.676 38.460 0.042 0.000 1.284 98 Y HN 0.244 nan 8.280 nan 0.000 0.520 99 V N -0.799 119.250 119.914 0.224 0.000 3.369 99 V HA 0.393 4.510 4.120 -0.004 0.000 0.309 99 V C 0.417 176.563 176.094 0.087 0.000 1.069 99 V CA -0.449 61.931 62.300 0.132 0.000 1.042 99 V CB 1.232 33.122 31.823 0.112 0.000 1.192 99 V HN 0.188 nan 8.190 nan 0.000 0.447 100 D N 0.397 120.838 120.400 0.068 0.000 2.423 100 D HA 0.503 5.141 4.640 -0.004 0.000 0.208 100 D C 0.535 176.856 176.300 0.035 0.000 1.068 100 D CA 1.238 55.269 54.000 0.052 0.000 0.860 100 D CB 1.154 41.988 40.800 0.057 0.000 0.992 100 D HN 0.961 nan 8.370 nan 0.000 0.504 101 A N 0.269 123.109 122.820 0.035 0.000 2.612 101 A HA 0.692 5.009 4.320 -0.004 0.000 0.293 101 A C -1.654 175.934 177.584 0.007 0.000 1.075 101 A CA -0.576 51.474 52.037 0.022 0.000 0.680 101 A CB 1.325 20.337 19.000 0.021 0.000 1.279 101 A HN 0.007 nan 8.150 nan 0.000 0.411 102 I N 1.063 121.629 120.570 -0.008 0.000 2.499 102 I HA 0.456 4.623 4.170 -0.004 0.000 0.288 102 I C -0.869 175.179 176.117 -0.114 0.000 1.048 102 I CA -0.803 60.468 61.300 -0.048 0.000 1.062 102 I CB 2.147 40.138 38.000 -0.016 0.000 1.238 102 I HN 0.365 nan 8.210 nan 0.000 0.426 103 V N 7.381 127.165 119.914 -0.217 0.000 2.483 103 V HA 0.630 4.748 4.120 -0.004 0.000 0.295 103 V C -0.023 175.819 176.094 -0.420 0.000 1.035 103 V CA -0.437 61.628 62.300 -0.392 0.000 0.896 103 V CB 1.627 33.069 31.823 -0.635 0.000 0.986 103 V HN 0.780 nan 8.190 nan 0.000 0.447 104 M N 3.972 123.324 119.600 -0.414 0.000 2.520 104 M HA 0.715 5.192 4.480 -0.004 0.000 0.283 104 M C -1.226 174.831 176.300 -0.405 0.000 1.237 104 M CA -0.834 54.232 55.300 -0.390 0.000 0.885 104 M CB 2.736 35.317 32.600 -0.032 0.000 1.727 104 M HN 0.461 nan 8.290 nan 0.000 0.468 105 R N 1.444 121.680 120.500 -0.440 0.000 2.561 105 R HA 0.556 4.894 4.340 -0.004 0.000 0.297 105 R C -1.896 174.450 176.300 0.077 0.000 0.969 105 R CA -0.406 55.544 56.100 -0.250 0.000 0.879 105 R CB 1.480 31.532 30.300 -0.414 0.000 1.178 105 R HN 0.908 nan 8.270 nan 0.000 0.445 106 H N 4.038 123.097 119.070 -0.019 0.000 2.895 106 H HA 0.341 4.894 4.556 -0.004 0.000 0.373 106 H C -2.275 173.043 175.328 -0.015 0.000 1.174 106 H CA -2.028 54.016 56.048 -0.007 0.000 1.144 106 H CB 2.866 32.548 29.762 -0.133 0.000 1.793 106 H HN 0.340 nan 8.280 nan 0.000 0.551 107 P HA 0.045 nan 4.420 nan 0.000 0.231 107 P C -0.379 177.018 177.300 0.161 0.000 1.168 107 P CA 0.808 63.976 63.100 0.113 0.000 0.779 107 P CB 0.646 32.362 31.700 0.027 0.000 0.844 108 Q N 0.046 120.031 119.800 0.308 0.000 2.282 108 Q HA 0.271 4.608 4.340 -0.004 0.000 0.260 108 Q C -0.352 175.624 176.000 -0.039 0.000 0.964 108 Q CA -0.756 55.090 55.803 0.072 0.000 0.880 108 Q CB 1.199 29.951 28.738 0.024 0.000 1.286 108 Q HN 0.027 nan 8.270 nan 0.000 0.445 109 E N 0.172 120.352 120.200 -0.034 0.000 2.415 109 E HA 0.215 4.562 4.350 -0.004 0.000 0.262 109 E C 0.854 177.401 176.600 -0.090 0.000 1.038 109 E CA 1.212 57.585 56.400 -0.045 0.000 0.921 109 E CB 0.335 30.020 29.700 -0.025 0.000 0.950 109 E HN 0.838 nan 8.360 nan 0.000 0.438 110 G N 1.392 110.139 108.800 -0.089 0.000 2.184 110 G HA2 -0.380 3.578 3.960 -0.004 0.000 0.264 110 G HA3 -0.380 3.578 3.960 -0.004 0.000 0.264 110 G C 1.098 175.898 174.900 -0.166 0.000 0.975 110 G CA 0.788 45.823 45.100 -0.108 0.000 0.642 110 G HN 0.672 nan 8.290 nan 0.000 0.536 111 A N 0.645 123.314 122.820 -0.252 0.000 1.845 111 A HA 0.334 4.651 4.320 -0.004 0.000 0.215 111 A C 2.914 180.353 177.584 -0.242 0.000 1.195 111 A CA 3.161 54.958 52.037 -0.400 0.000 0.616 111 A CB -1.155 17.418 19.000 -0.713 0.000 0.832 111 A HN 1.828 nan 8.150 nan 0.000 0.443 112 A N -0.453 122.267 122.820 -0.167 0.000 1.948 112 A HA -0.220 4.097 4.320 -0.004 0.000 0.220 112 A C 2.183 179.684 177.584 -0.140 0.000 1.177 112 A CA 2.412 54.376 52.037 -0.122 0.000 0.636 112 A CB -0.477 18.476 19.000 -0.078 0.000 0.815 112 A HN 0.527 nan 8.150 nan 0.000 0.449 113 R N -0.192 120.231 120.500 -0.127 0.000 2.070 113 R HA -0.044 4.293 4.340 -0.004 0.000 0.233 113 R C 2.058 178.278 176.300 -0.133 0.000 1.137 113 R CA 1.820 57.842 56.100 -0.129 0.000 0.945 113 R CB -0.877 29.365 30.300 -0.097 0.000 0.845 113 R HN 0.497 nan 8.270 nan 0.000 0.430 114 L N 0.018 121.181 121.223 -0.101 0.000 2.043 114 L HA -0.154 4.183 4.340 -0.004 0.000 0.212 114 L C 2.213 179.097 176.870 0.023 0.000 1.075 114 L CA 2.003 56.823 54.840 -0.033 0.000 0.752 114 L CB -0.611 41.443 42.059 -0.008 0.000 0.891 114 L HN 0.370 nan 8.230 nan 0.000 0.432 115 A N -0.961 121.845 122.820 -0.022 0.000 1.892 115 A HA -0.286 4.031 4.320 -0.004 0.000 0.218 115 A C 2.267 179.817 177.584 -0.056 0.000 1.188 115 A CA 2.556 54.600 52.037 0.012 0.000 0.631 115 A CB -1.348 17.620 19.000 -0.053 0.000 0.822 115 A HN 0.531 nan 8.150 nan 0.000 0.447 116 T N -0.206 114.213 114.554 -0.225 0.000 2.685 116 T HA -0.208 4.139 4.350 -0.004 0.000 0.268 116 T C 1.648 176.210 174.700 -0.229 0.000 1.034 116 T CA 1.999 63.845 62.100 -0.424 0.000 1.149 116 T CB -0.333 68.206 68.868 -0.549 0.000 0.860 116 T HN 0.704 nan 8.240 nan 0.000 0.449 117 E N -0.633 119.419 120.200 -0.247 0.000 2.409 117 E HA -0.009 4.338 4.350 -0.004 0.000 0.198 117 E C 0.669 176.896 176.600 -0.620 0.000 1.024 117 E CA 0.625 56.768 56.400 -0.428 0.000 0.861 117 E CB 0.021 29.363 29.700 -0.596 0.000 0.788 117 E HN 0.543 nan 8.360 nan 0.000 0.521 118 F N -1.219 118.695 119.950 -0.060 0.000 2.724 118 F HA 0.126 4.651 4.527 -0.004 0.000 0.310 118 F C 1.519 177.299 175.800 -0.033 0.000 1.107 118 F CA -0.187 57.786 58.000 -0.044 0.000 1.218 118 F CB 0.828 39.797 39.000 -0.051 0.000 1.042 118 F HN -0.078 nan 8.300 nan 0.000 0.540 119 S N -1.411 114.338 115.700 0.083 0.000 2.540 119 S HA 0.478 4.945 4.470 -0.004 0.000 0.218 119 S C 1.605 176.242 174.600 0.061 0.000 0.977 119 S CA 0.232 58.476 58.200 0.074 0.000 0.918 119 S CB -0.312 62.934 63.200 0.076 0.000 0.806 119 S HN 0.496 nan 8.310 nan 0.000 0.496 120 G N 4.078 112.903 108.800 0.042 0.000 2.665 120 G HA2 -0.486 3.471 3.960 -0.004 0.000 0.326 120 G HA3 -0.486 3.471 3.960 -0.004 0.000 0.326 120 G C 0.790 175.707 174.900 0.030 0.000 1.231 120 G CA 0.669 45.785 45.100 0.027 0.000 0.992 120 G HN 0.657 nan 8.290 nan 0.000 0.549 121 N N 0.518 119.224 118.700 0.011 0.000 2.415 121 N HA 0.051 4.789 4.740 -0.004 0.000 0.176 121 N C 1.084 176.579 175.510 -0.026 0.000 1.042 121 N CA 1.070 54.106 53.050 -0.023 0.000 0.902 121 N CB -0.025 38.444 38.487 -0.030 0.000 0.986 121 N HN 0.547 nan 8.380 nan 0.000 0.447 122 V N 3.906 123.835 119.914 0.025 0.000 2.434 122 V HA 0.073 4.190 4.120 -0.004 0.000 0.281 122 V C -2.078 174.076 176.094 0.101 0.000 1.005 122 V CA -0.758 61.565 62.300 0.038 0.000 1.089 122 V CB -0.001 31.848 31.823 0.042 0.000 0.978 122 V HN 0.101 nan 8.190 nan 0.000 0.474 123 P HA 0.153 nan 4.420 nan 0.000 0.271 123 P C -0.503 176.900 177.300 0.172 0.000 1.220 123 P CA 0.199 63.351 63.100 0.087 0.000 0.768 123 P CB 0.978 32.642 31.700 -0.061 0.000 0.848 124 V N 5.566 125.666 119.914 0.309 0.000 2.483 124 V HA 0.541 4.659 4.120 -0.004 0.000 0.295 124 V C -1.204 174.929 176.094 0.065 0.000 1.035 124 V CA -0.754 61.593 62.300 0.080 0.000 0.896 124 V CB 1.038 32.834 31.823 -0.046 0.000 0.986 124 V HN 0.179 nan 8.190 nan 0.000 0.447 125 L N 5.495 126.714 121.223 -0.006 0.000 2.356 125 L HA 0.533 4.870 4.340 -0.004 0.000 0.277 125 L C -0.036 176.806 176.870 -0.047 0.000 0.996 125 L CA -0.263 54.580 54.840 0.005 0.000 0.822 125 L CB 1.519 43.590 42.059 0.020 0.000 1.256 125 L HN 0.738 nan 8.230 nan 0.000 0.413 126 N N 2.080 120.790 118.700 0.016 0.000 2.420 126 N HA 0.344 5.082 4.740 -0.004 0.000 0.262 126 N C 0.306 175.881 175.510 0.109 0.000 1.144 126 N CA 0.200 53.265 53.050 0.026 0.000 0.952 126 N CB 1.550 40.070 38.487 0.054 0.000 1.081 126 N HN 0.710 nan 8.380 nan 0.000 0.480 127 A N 2.295 125.144 122.820 0.047 0.000 2.465 127 A HA 0.554 4.872 4.320 -0.004 0.000 0.255 127 A C 0.569 178.302 177.584 0.249 0.000 1.274 127 A CA 0.264 52.444 52.037 0.239 0.000 0.920 127 A CB -0.604 18.388 19.000 -0.014 0.000 1.033 127 A HN 0.859 nan 8.150 nan 0.000 0.516 128 G N 0.736 109.622 108.800 0.143 0.000 2.634 128 G HA2 0.375 4.333 3.960 -0.004 0.000 0.568 128 G HA3 0.375 4.333 3.960 -0.004 0.000 0.568 128 G C -1.690 173.217 174.900 0.011 0.000 1.495 128 G CA -0.235 44.868 45.100 0.004 0.000 0.903 128 G HN 0.595 nan 8.290 nan 0.000 0.646 129 D N 1.560 121.974 120.400 0.024 0.000 2.336 129 D HA 0.581 5.219 4.640 -0.004 0.000 0.248 129 D C 1.002 177.316 176.300 0.024 0.000 1.326 129 D CA 0.611 54.625 54.000 0.024 0.000 0.973 129 D CB 0.790 41.585 40.800 -0.009 0.000 1.255 129 D HN 2.006 nan 8.370 nan 0.000 0.558 130 G N 2.789 111.611 108.800 0.036 0.000 2.574 130 G HA2 -0.311 3.647 3.960 -0.004 0.000 0.282 130 G HA3 -0.311 3.647 3.960 -0.004 0.000 0.282 130 G C 0.638 175.553 174.900 0.026 0.000 1.257 130 G CA 0.536 45.653 45.100 0.029 0.000 0.956 130 G HN 1.273 nan 8.290 nan 0.000 0.560 131 S N 0.407 116.128 115.700 0.035 0.000 2.618 131 S HA 0.294 4.761 4.470 -0.004 0.000 0.242 131 S C 1.026 175.678 174.600 0.086 0.000 0.972 131 S CA 0.882 59.118 58.200 0.060 0.000 1.004 131 S CB 0.361 63.605 63.200 0.075 0.000 0.778 131 S HN 0.900 nan 8.310 nan 0.000 0.459 132 N N 1.430 120.170 118.700 0.067 0.000 2.433 132 N HA 0.106 4.843 4.740 -0.004 0.000 0.213 132 N C -0.028 175.540 175.510 0.097 0.000 1.032 132 N CA 0.747 53.840 53.050 0.072 0.000 1.047 132 N CB 0.257 38.763 38.487 0.031 0.000 1.293 132 N HN 0.236 nan 8.380 nan 0.000 0.524 133 Q N -0.716 119.139 119.800 0.092 0.000 2.394 133 Q HA 0.242 4.580 4.340 -0.004 0.000 0.273 133 Q C -1.268 174.852 176.000 0.201 0.000 1.089 133 Q CA -0.426 55.453 55.803 0.126 0.000 0.812 133 Q CB 1.855 30.649 28.738 0.092 0.000 1.353 133 Q HN 0.572 nan 8.270 nan 0.000 0.438 134 H N 1.817 120.937 119.070 0.083 0.000 2.946 134 H HA 0.204 4.757 4.556 -0.004 0.000 0.217 134 H C -2.011 173.385 175.328 0.113 0.000 1.393 134 H CA -1.641 54.470 56.048 0.105 0.000 1.306 134 H CB 0.532 30.359 29.762 0.108 0.000 2.062 134 H HN 0.301 nan 8.280 nan 0.000 0.520 135 P HA -0.218 nan 4.420 nan 0.000 0.217 135 P C 1.264 178.570 177.300 0.010 0.000 1.148 135 P CA 2.029 65.165 63.100 0.059 0.000 0.834 135 P CB 0.138 31.893 31.700 0.090 0.000 0.783 136 T N -2.584 111.961 114.554 -0.015 0.000 2.904 136 T HA -0.146 4.201 4.350 -0.004 0.000 0.267 136 T C 2.066 176.685 174.700 -0.135 0.000 1.059 136 T CA 1.108 63.187 62.100 -0.035 0.000 1.137 136 T CB -0.781 68.122 68.868 0.059 0.000 0.879 136 T HN 0.079 nan 8.240 nan 0.000 0.467 137 Q N 1.718 121.313 119.800 -0.341 0.000 2.119 137 Q HA -0.055 4.283 4.340 -0.004 0.000 0.201 137 Q C 2.191 178.164 176.000 -0.046 0.000 0.972 137 Q CA 2.016 57.676 55.803 -0.239 0.000 0.847 137 Q CB -1.057 27.447 28.738 -0.391 0.000 0.903 137 Q HN 0.578 nan 8.270 nan 0.000 0.433 138 T N 0.642 115.173 114.554 -0.039 0.000 2.857 138 T HA -0.002 4.346 4.350 -0.004 0.000 0.266 138 T C 1.707 176.447 174.700 0.067 0.000 1.048 138 T CA 0.978 63.095 62.100 0.028 0.000 1.139 138 T CB -0.196 68.690 68.868 0.031 0.000 0.874 138 T HN 0.206 nan 8.240 nan 0.000 0.455 139 L N 1.188 122.445 121.223 0.058 0.000 2.127 139 L HA -0.024 4.314 4.340 -0.004 0.000 0.211 139 L C 2.419 179.368 176.870 0.132 0.000 1.089 139 L CA 1.027 55.918 54.840 0.086 0.000 0.757 139 L CB -0.506 41.586 42.059 0.055 0.000 0.899 139 L HN 0.318 nan 8.230 nan 0.000 0.434 140 L N -1.520 119.773 121.223 0.118 0.000 2.240 140 L HA -0.092 4.246 4.340 -0.004 0.000 0.211 140 L C 1.813 178.821 176.870 0.231 0.000 1.106 140 L CA 1.201 56.158 54.840 0.195 0.000 0.793 140 L CB -0.335 41.797 42.059 0.122 0.000 0.927 140 L HN 0.209 nan 8.230 nan 0.000 0.446 141 D N 0.822 121.332 120.400 0.184 0.000 2.123 141 D HA -0.135 4.503 4.640 -0.004 0.000 0.200 141 D C 2.428 178.830 176.300 0.170 0.000 0.976 141 D CA 1.326 55.447 54.000 0.201 0.000 0.831 141 D CB -0.103 40.794 40.800 0.161 0.000 0.974 141 D HN 0.403 nan 8.370 nan 0.000 0.469 142 L N 0.067 121.381 121.223 0.151 0.000 2.046 142 L HA -0.156 4.181 4.340 -0.004 0.000 0.208 142 L C 2.412 179.388 176.870 0.177 0.000 1.077 142 L CA 0.691 55.607 54.840 0.126 0.000 0.747 142 L CB -0.375 41.760 42.059 0.126 0.000 0.896 142 L HN -0.043 nan 8.230 nan 0.000 0.432 143 F N 1.013 121.008 119.950 0.074 0.000 2.095 143 F HA -0.237 4.288 4.527 -0.004 0.000 0.298 143 F C 2.503 178.368 175.800 0.108 0.000 1.104 143 F CA 2.012 60.063 58.000 0.085 0.000 1.232 143 F CB -0.802 38.265 39.000 0.111 0.000 0.987 143 F HN -0.041 nan 8.300 nan 0.000 0.475 144 T N 1.294 115.874 114.554 0.043 0.000 2.746 144 T HA -0.164 4.184 4.350 -0.004 0.000 0.267 144 T C 2.163 176.862 174.700 -0.001 0.000 1.039 144 T CA 1.963 64.069 62.100 0.010 0.000 1.142 144 T CB -0.436 68.550 68.868 0.198 0.000 0.866 144 T HN 0.259 nan 8.240 nan 0.000 0.444 145 I N 0.937 121.528 120.570 0.034 0.000 2.315 145 I HA -0.167 4.000 4.170 -0.004 0.000 0.248 145 I C 2.768 178.851 176.117 -0.057 0.000 1.117 145 I CA 1.209 62.507 61.300 -0.003 0.000 1.404 145 I CB -0.363 37.650 38.000 0.021 0.000 1.071 145 I HN 0.279 nan 8.210 nan 0.000 0.419 146 Q N 0.902 120.673 119.800 -0.048 0.000 2.083 146 Q HA -0.270 4.067 4.340 -0.004 0.000 0.198 146 Q C 2.282 178.234 176.000 -0.080 0.000 0.969 146 Q CA 1.530 57.301 55.803 -0.053 0.000 0.838 146 Q CB -0.109 28.638 28.738 0.015 0.000 0.900 146 Q HN 0.531 nan 8.270 nan 0.000 0.436 147 Q N -0.055 119.658 119.800 -0.145 0.000 2.061 147 Q HA -0.179 4.159 4.340 -0.004 0.000 0.204 147 Q C 1.946 177.856 176.000 -0.149 0.000 0.984 147 Q CA 2.459 58.151 55.803 -0.185 0.000 0.846 147 Q CB -0.098 28.415 28.738 -0.376 0.000 0.902 147 Q HN 0.603 nan 8.270 nan 0.000 0.421 148 T N -1.912 112.530 114.554 -0.185 0.000 2.894 148 T HA -0.011 4.336 4.350 -0.004 0.000 0.258 148 T C 1.445 176.026 174.700 -0.197 0.000 1.043 148 T CA 0.898 62.836 62.100 -0.270 0.000 1.141 148 T CB -0.060 68.559 68.868 -0.414 0.000 0.873 148 T HN 0.202 nan 8.240 nan 0.000 0.449 149 E N 1.166 121.281 120.200 -0.142 0.000 2.340 149 E HA 0.245 4.593 4.350 -0.004 0.000 0.194 149 E C 1.867 178.415 176.600 -0.086 0.000 0.996 149 E CA 0.759 57.094 56.400 -0.108 0.000 0.869 149 E CB -0.341 29.307 29.700 -0.086 0.000 0.835 149 E HN 0.724 nan 8.360 nan 0.000 0.493 150 G N 2.133 110.885 108.800 -0.080 0.000 2.157 150 G HA2 -0.306 3.651 3.960 -0.004 0.000 0.248 150 G HA3 -0.306 3.651 3.960 -0.004 0.000 0.248 150 G C 0.259 175.129 174.900 -0.051 0.000 0.979 150 G CA 0.471 45.537 45.100 -0.057 0.000 0.650 150 G HN 0.368 nan 8.290 nan 0.000 0.529 151 R N -1.788 118.670 120.500 -0.070 0.000 2.709 151 R HA 0.596 4.934 4.340 -0.004 0.000 0.270 151 R C -0.216 175.994 176.300 -0.151 0.000 1.038 151 R CA -1.071 54.976 56.100 -0.088 0.000 0.872 151 R CB 0.232 30.497 30.300 -0.059 0.000 1.259 151 R HN 0.143 nan 8.270 nan 0.000 0.473 152 L N 0.441 121.508 121.223 -0.261 0.000 2.769 152 L HA 0.332 4.669 4.340 -0.004 0.000 0.240 152 L C -0.895 175.774 176.870 -0.334 0.000 1.163 152 L CA 0.024 54.577 54.840 -0.479 0.000 0.962 152 L CB 0.077 41.425 42.059 -1.185 0.000 1.258 152 L HN 0.662 nan 8.230 nan 0.000 0.513 153 D N -1.266 119.063 120.400 -0.117 0.000 2.575 153 D HA 0.368 5.005 4.640 -0.004 0.000 0.236 153 D C -0.315 175.979 176.300 -0.010 0.000 1.075 153 D CA -0.662 53.343 54.000 0.008 0.000 0.860 153 D CB 1.013 41.860 40.800 0.079 0.000 1.475 153 D HN -0.109 nan 8.370 nan 0.000 0.474 154 N N -0.333 118.362 118.700 -0.007 0.000 2.815 154 N HA -0.146 4.592 4.740 -0.004 0.000 0.249 154 N C -1.234 174.290 175.510 0.023 0.000 1.114 154 N CA 0.316 53.365 53.050 -0.001 0.000 0.717 154 N CB -1.090 37.407 38.487 0.017 0.000 1.074 154 N HN 0.406 nan 8.380 nan 0.000 0.555 155 L N -0.011 121.197 121.223 -0.024 0.000 2.360 155 L HA 0.419 4.756 4.340 -0.004 0.000 0.271 155 L C 0.351 177.232 176.870 0.018 0.000 1.057 155 L CA -0.657 54.193 54.840 0.018 0.000 0.803 155 L CB 0.789 42.829 42.059 -0.032 0.000 1.207 155 L HN 0.176 nan 8.230 nan 0.000 0.445 156 H N 1.107 120.131 119.070 -0.078 0.000 2.680 156 H HA 0.312 4.866 4.556 -0.004 0.000 0.260 156 H C -0.767 174.568 175.328 0.011 0.000 1.328 156 H CA -0.351 55.693 56.048 -0.006 0.000 1.269 156 H CB 0.599 30.377 29.762 0.026 0.000 1.446 156 H HN 0.089 nan 8.280 nan 0.000 0.527 157 V N 2.265 122.201 119.914 0.036 0.000 2.364 157 V HA 0.544 4.662 4.120 -0.004 0.000 0.272 157 V C 0.548 176.812 176.094 0.283 0.000 1.036 157 V CA -0.811 61.578 62.300 0.149 0.000 0.880 157 V CB 0.966 32.906 31.823 0.194 0.000 0.991 157 V HN 0.782 nan 8.190 nan 0.000 0.460 158 A N 6.823 129.789 122.820 0.242 0.000 2.292 158 A HA 0.876 5.194 4.320 -0.004 0.000 0.319 158 A C -0.374 177.393 177.584 0.305 0.000 1.206 158 A CA -0.553 51.634 52.037 0.250 0.000 0.835 158 A CB 0.692 19.749 19.000 0.097 0.000 1.164 158 A HN 0.822 nan 8.150 nan 0.000 0.505 159 M N 3.154 122.971 119.600 0.361 0.000 2.190 159 M HA 0.423 4.900 4.480 -0.004 0.000 0.312 159 M C -1.024 175.459 176.300 0.306 0.000 0.990 159 M CA -0.436 55.087 55.300 0.372 0.000 0.927 159 M CB 1.915 34.742 32.600 0.379 0.000 1.571 159 M HN 0.426 nan 8.290 nan 0.000 0.427 160 V N 1.885 121.941 119.914 0.236 0.000 2.881 160 V HA 1.007 5.124 4.120 -0.004 0.000 0.316 160 V C 0.557 176.701 176.094 0.084 0.000 1.070 160 V CA -0.072 62.337 62.300 0.182 0.000 0.976 160 V CB 1.428 33.370 31.823 0.198 0.000 1.038 160 V HN 1.102 nan 8.190 nan 0.000 0.446 161 G N 2.294 111.098 108.800 0.006 0.000 2.443 161 G HA2 -0.148 3.809 3.960 -0.004 0.000 0.209 161 G HA3 -0.148 3.809 3.960 -0.004 0.000 0.209 161 G C -0.550 174.273 174.900 -0.129 0.000 1.176 161 G CA 0.046 45.101 45.100 -0.075 0.000 1.074 161 G HN 0.844 nan 8.290 nan 0.000 0.577 162 D N 1.753 122.108 120.400 -0.075 0.000 2.498 162 D HA 0.353 4.991 4.640 -0.004 0.000 0.229 162 D C 1.836 178.089 176.300 -0.079 0.000 1.188 162 D CA -0.153 53.813 54.000 -0.056 0.000 1.028 162 D CB -0.511 40.307 40.800 0.030 0.000 1.087 162 D HN 0.427 nan 8.370 nan 0.000 0.510 163 L N 2.110 123.264 121.223 -0.115 0.000 2.610 163 L HA 0.050 4.387 4.340 -0.004 0.000 0.232 163 L C 2.222 179.029 176.870 -0.106 0.000 1.149 163 L CA 0.307 55.072 54.840 -0.125 0.000 0.872 163 L CB -0.048 41.912 42.059 -0.165 0.000 0.992 163 L HN 0.234 nan 8.230 nan 0.000 0.447 164 K N -0.427 119.870 120.400 -0.172 0.000 2.284 164 K HA -0.048 4.269 4.320 -0.004 0.000 0.198 164 K C 1.334 177.800 176.600 -0.224 0.000 1.048 164 K CA 0.763 56.893 56.287 -0.261 0.000 0.987 164 K CB 0.333 32.523 32.500 -0.518 0.000 0.800 164 K HN 0.150 nan 8.250 nan 0.000 0.486 165 Y N -0.330 119.961 120.300 -0.015 0.000 2.430 165 Y HA 0.303 4.850 4.550 -0.004 0.000 0.254 165 Y C 0.976 176.764 175.900 -0.187 0.000 1.088 165 Y CA -0.349 57.729 58.100 -0.037 0.000 1.267 165 Y CB 0.336 38.786 38.460 -0.017 0.000 1.204 165 Y HN -0.027 nan 8.280 nan 0.000 0.515 166 G N 1.910 110.630 108.800 -0.133 0.000 2.401 166 G HA2 -0.081 3.877 3.960 -0.004 0.000 0.288 166 G HA3 -0.081 3.877 3.960 -0.004 0.000 0.288 166 G C 1.276 175.905 174.900 -0.451 0.000 0.917 166 G CA -0.027 44.945 45.100 -0.214 0.000 1.610 166 G HN 0.425 nan 8.290 nan 0.000 0.439 167 R N 1.578 121.949 120.500 -0.215 0.000 2.117 167 R HA -0.151 4.187 4.340 -0.004 0.000 0.243 167 R C 2.034 178.298 176.300 -0.059 0.000 1.143 167 R CA 2.160 58.190 56.100 -0.118 0.000 0.968 167 R CB -0.342 29.974 30.300 0.027 0.000 0.863 167 R HN 0.443 nan 8.270 nan 0.000 0.444 168 T N 0.756 115.306 114.554 -0.008 0.000 2.770 168 T HA -0.097 4.251 4.350 -0.004 0.000 0.263 168 T C 1.847 176.536 174.700 -0.018 0.000 1.039 168 T CA 1.360 63.499 62.100 0.064 0.000 1.142 168 T CB -0.280 68.701 68.868 0.189 0.000 0.868 168 T HN 0.353 nan 8.240 nan 0.000 0.435 169 V N 0.544 120.426 119.914 -0.053 0.000 2.626 169 V HA -0.188 3.930 4.120 -0.004 0.000 0.252 169 V C 1.980 178.036 176.094 -0.063 0.000 1.067 169 V CA 1.538 63.786 62.300 -0.087 0.000 1.081 169 V CB -1.056 30.753 31.823 -0.023 0.000 0.686 169 V HN 0.640 nan 8.190 nan 0.000 0.468 170 H N 0.578 119.576 119.070 -0.120 0.000 2.333 170 H HA -0.035 4.518 4.556 -0.004 0.000 0.302 170 H C 2.656 177.918 175.328 -0.110 0.000 1.075 170 H CA 1.302 57.255 56.048 -0.159 0.000 1.348 170 H CB -0.021 29.691 29.762 -0.084 0.000 1.393 170 H HN 0.484 nan 8.280 nan 0.000 0.509 171 S N 0.876 116.623 115.700 0.078 0.000 2.402 171 S HA -0.113 4.355 4.470 -0.004 0.000 0.229 171 S C 2.019 176.611 174.600 -0.012 0.000 1.021 171 S CA 0.622 58.848 58.200 0.044 0.000 0.974 171 S CB -0.161 63.077 63.200 0.064 0.000 0.800 171 S HN 0.149 nan 8.310 nan 0.000 0.484 172 L N 1.878 123.053 121.223 -0.080 0.000 2.156 172 L HA -0.010 4.328 4.340 -0.004 0.000 0.208 172 L C 2.146 178.953 176.870 -0.106 0.000 1.095 172 L CA 1.722 56.488 54.840 -0.124 0.000 0.770 172 L CB -1.433 40.430 42.059 -0.327 0.000 0.914 172 L HN 0.208 nan 8.230 nan 0.000 0.439 173 T N -0.814 113.632 114.554 -0.181 0.000 2.701 173 T HA -0.158 4.189 4.350 -0.004 0.000 0.263 173 T C 1.770 176.364 174.700 -0.176 0.000 1.040 173 T CA 1.337 63.236 62.100 -0.334 0.000 1.147 173 T CB -0.118 68.499 68.868 -0.418 0.000 0.865 173 T HN 0.418 nan 8.240 nan 0.000 0.426 174 Q N 1.107 120.847 119.800 -0.101 0.000 2.014 174 Q HA -0.167 4.170 4.340 -0.004 0.000 0.207 174 Q C 2.782 178.802 176.000 0.033 0.000 0.993 174 Q CA 1.790 57.575 55.803 -0.031 0.000 0.850 174 Q CB -0.576 28.161 28.738 -0.001 0.000 0.916 174 Q HN 0.564 nan 8.270 nan 0.000 0.417 175 A N 1.285 124.145 122.820 0.067 0.000 1.883 175 A HA -0.162 4.155 4.320 -0.004 0.000 0.217 175 A C 2.187 179.943 177.584 0.287 0.000 1.186 175 A CA 1.261 53.387 52.037 0.148 0.000 0.624 175 A CB -0.864 18.235 19.000 0.165 0.000 0.822 175 A HN 0.311 nan 8.150 nan 0.000 0.444 176 L N -0.892 120.497 121.223 0.276 0.000 2.265 176 L HA -0.152 4.185 4.340 -0.004 0.000 0.215 176 L C 2.487 179.635 176.870 0.463 0.000 1.117 176 L CA 0.768 55.862 54.840 0.424 0.000 0.782 176 L CB -0.282 42.034 42.059 0.430 0.000 0.914 176 L HN 0.455 nan 8.230 nan 0.000 0.441 177 A N -1.024 121.970 122.820 0.290 0.000 2.327 177 A HA 0.003 4.320 4.320 -0.004 0.000 0.228 177 A C 1.863 179.516 177.584 0.116 0.000 1.275 177 A CA 0.262 52.436 52.037 0.229 0.000 0.875 177 A CB -0.203 18.876 19.000 0.131 0.000 0.925 177 A HN 0.274 nan 8.150 nan 0.000 0.493 178 K N -1.238 119.203 120.400 0.068 0.000 2.334 178 K HA 0.241 4.559 4.320 -0.004 0.000 0.195 178 K C -0.436 175.990 176.600 -0.291 0.000 1.045 178 K CA 0.179 56.358 56.287 -0.179 0.000 1.004 178 K CB 0.219 32.509 32.500 -0.349 0.000 0.837 178 K HN 0.489 nan 8.250 nan 0.000 0.510 179 F N 1.190 121.182 119.950 0.070 0.000 2.321 179 F HA 0.205 4.729 4.527 -0.004 0.000 0.318 179 F C 0.596 176.425 175.800 0.048 0.000 1.129 179 F CA -0.912 57.122 58.000 0.056 0.000 1.074 179 F CB 0.433 39.467 39.000 0.057 0.000 1.432 179 F HN -0.212 nan 8.300 nan 0.000 0.502 180 D N -0.297 120.259 120.400 0.259 0.000 2.193 180 D HA 0.360 4.998 4.640 -0.004 0.000 0.244 180 D C 0.611 176.956 176.300 0.075 0.000 1.064 180 D CA 0.377 54.455 54.000 0.131 0.000 0.845 180 D CB 1.486 42.344 40.800 0.096 0.000 1.148 180 D HN 0.769 nan 8.370 nan 0.000 0.464 181 G N 2.446 111.269 108.800 0.037 0.000 2.221 181 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.265 181 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.265 181 G C 0.043 174.889 174.900 -0.090 0.000 1.041 181 G CA -0.345 44.744 45.100 -0.018 0.000 0.807 181 G HN 0.469 nan 8.290 nan 0.000 0.502 182 N N -0.074 118.553 118.700 -0.121 0.000 2.472 182 N HA 0.525 5.262 4.740 -0.004 0.000 0.277 182 N C 0.362 175.507 175.510 -0.609 0.000 1.081 182 N CA -0.268 52.567 53.050 -0.358 0.000 0.973 182 N CB 1.468 39.761 38.487 -0.324 0.000 1.105 182 N HN 0.563 nan 8.380 nan 0.000 0.470 183 R N 1.749 121.804 120.500 -0.742 0.000 2.460 183 R HA 0.511 4.849 4.340 -0.004 0.000 0.303 183 R C -1.600 174.126 176.300 -0.957 0.000 0.968 183 R CA -0.284 55.384 56.100 -0.720 0.000 0.889 183 R CB 0.318 30.220 30.300 -0.663 0.000 1.123 183 R HN 0.292 nan 8.270 nan 0.000 0.455 184 F N 3.651 123.346 119.950 -0.425 0.000 2.508 184 F HA 0.463 4.988 4.527 -0.003 0.000 0.325 184 F C -0.849 174.410 175.800 -0.901 0.000 1.090 184 F CA -0.582 57.101 58.000 -0.529 0.000 0.945 184 F CB 1.614 40.262 39.000 -0.586 0.000 1.156 184 F HN 0.391 nan 8.300 nan 0.000 0.463 185 Y N 2.310 122.392 120.300 -0.363 0.000 2.350 185 Y HA 0.493 5.040 4.550 -0.005 0.000 0.338 185 Y C -0.868 174.926 175.900 -0.176 0.000 0.961 185 Y CA -1.007 56.863 58.100 -0.383 0.000 1.100 185 Y CB 1.133 39.367 38.460 -0.377 0.000 1.179 185 Y HN 0.337 nan 8.280 nan 0.000 0.454 186 F N 4.140 124.218 119.950 0.213 0.000 2.366 186 F HA 0.408 4.933 4.527 -0.003 0.000 0.328 186 F C -0.124 175.804 175.800 0.212 0.000 1.180 186 F CA -1.542 56.568 58.000 0.184 0.000 1.232 186 F CB -0.199 38.888 39.000 0.144 0.000 1.513 186 F HN 0.326 nan 8.300 nan 0.000 0.540 187 I N 2.685 123.498 120.570 0.404 0.000 2.406 187 I HA 0.461 4.628 4.170 -0.004 0.000 0.293 187 I C 0.384 176.704 176.117 0.337 0.000 1.101 187 I CA 0.051 61.609 61.300 0.429 0.000 1.334 187 I CB -0.004 38.253 38.000 0.429 0.000 1.421 187 I HN 0.482 nan 8.210 nan 0.000 0.513 188 A N 7.595 130.543 122.820 0.213 0.000 2.612 188 A HA 0.784 5.101 4.320 -0.004 0.000 0.293 188 A C -2.866 174.521 177.584 -0.327 0.000 1.075 188 A CA -1.453 50.444 52.037 -0.232 0.000 0.680 188 A CB 1.267 20.185 19.000 -0.137 0.000 1.279 188 A HN 0.356 nan 8.150 nan 0.000 0.411 189 P HA 0.137 nan 4.420 nan 0.000 0.269 189 P C 0.150 177.393 177.300 -0.095 0.000 1.215 189 P CA 0.226 63.136 63.100 -0.316 0.000 0.780 189 P CB 0.679 32.175 31.700 -0.340 0.000 0.898 190 D N 2.470 122.874 120.400 0.007 0.000 2.123 190 D HA -0.190 4.447 4.640 -0.004 0.000 0.196 190 D C 1.685 177.975 176.300 -0.017 0.000 0.992 190 D CA 1.910 55.920 54.000 0.017 0.000 0.833 190 D CB -0.440 40.388 40.800 0.046 0.000 0.954 190 D HN 0.309 nan 8.370 nan 0.000 0.455 191 A N -0.539 122.270 122.820 -0.018 0.000 2.121 191 A HA 0.070 4.388 4.320 -0.004 0.000 0.218 191 A C 1.478 179.021 177.584 -0.069 0.000 1.154 191 A CA 0.650 52.674 52.037 -0.021 0.000 0.679 191 A CB -0.283 18.723 19.000 0.011 0.000 0.795 191 A HN 0.376 nan 8.150 nan 0.000 0.458 192 L N -0.274 120.885 121.223 -0.107 0.000 3.083 192 L HA 0.428 4.766 4.340 -0.004 0.000 0.286 192 L C 0.449 177.209 176.870 -0.183 0.000 1.307 192 L CA -0.484 54.254 54.840 -0.170 0.000 0.897 192 L CB 0.536 42.506 42.059 -0.148 0.000 1.306 192 L HN 0.243 nan 8.230 nan 0.000 0.569 193 A N 0.500 123.226 122.820 -0.157 0.000 2.322 193 A HA 0.530 4.848 4.320 -0.004 0.000 0.269 193 A C 0.130 177.575 177.584 -0.232 0.000 1.094 193 A CA -0.487 51.459 52.037 -0.152 0.000 0.807 193 A CB 0.509 19.457 19.000 -0.085 0.000 1.047 193 A HN 0.361 nan 8.150 nan 0.000 0.487 194 M N 2.067 121.473 119.600 -0.323 0.000 2.248 194 M HA 0.173 4.650 4.480 -0.004 0.000 0.343 194 M C -2.174 173.859 176.300 -0.445 0.000 1.243 194 M CA -0.996 54.015 55.300 -0.481 0.000 1.025 194 M CB -0.385 31.677 32.600 -0.896 0.000 1.759 194 M HN 0.361 nan 8.290 nan 0.000 0.452 195 P HA -0.012 nan 4.420 nan 0.000 0.269 195 P C -0.206 176.832 177.300 -0.436 0.000 1.217 195 P CA 0.068 62.918 63.100 -0.417 0.000 0.783 195 P CB 0.504 31.881 31.700 -0.538 0.000 0.898 196 E N 1.488 121.542 120.200 -0.244 0.000 2.107 196 E HA -0.203 4.145 4.350 -0.004 0.000 0.191 196 E C 1.613 178.108 176.600 -0.176 0.000 0.982 196 E CA 1.270 57.557 56.400 -0.189 0.000 0.809 196 E CB -0.914 28.743 29.700 -0.071 0.000 0.756 196 E HN 0.589 nan 8.360 nan 0.000 0.459 197 Y N -0.642 119.540 120.300 -0.196 0.000 2.384 197 Y HA -0.020 4.527 4.550 -0.004 0.000 0.289 197 Y C 1.628 177.403 175.900 -0.208 0.000 1.152 197 Y CA 1.049 59.045 58.100 -0.173 0.000 1.258 197 Y CB -0.378 37.986 38.460 -0.160 0.000 0.979 197 Y HN 0.065 nan 8.280 nan 0.000 0.549 198 I N -0.397 119.724 120.570 -0.748 0.000 2.731 198 I HA -0.124 4.043 4.170 -0.004 0.000 0.260 198 I C 2.208 178.029 176.117 -0.494 0.000 1.138 198 I CA 0.364 61.235 61.300 -0.714 0.000 1.461 198 I CB -0.077 37.321 38.000 -1.002 0.000 1.128 198 I HN 0.226 nan 8.210 nan 0.000 0.438 199 L N 0.422 121.323 121.223 -0.537 0.000 1.994 199 L HA -0.233 4.105 4.340 -0.004 0.000 0.208 199 L C 2.191 178.908 176.870 -0.254 0.000 1.071 199 L CA 1.386 55.878 54.840 -0.581 0.000 0.745 199 L CB -0.757 40.932 42.059 -0.615 0.000 0.892 199 L HN 0.240 nan 8.230 nan 0.000 0.431 200 D N -0.172 120.150 120.400 -0.130 0.000 2.116 200 D HA -0.250 4.388 4.640 -0.004 0.000 0.193 200 D C 2.156 178.450 176.300 -0.009 0.000 0.998 200 D CA 1.244 55.236 54.000 -0.013 0.000 0.836 200 D CB -0.229 40.574 40.800 0.006 0.000 0.951 200 D HN 0.160 nan 8.370 nan 0.000 0.449 201 M N 0.569 120.142 119.600 -0.047 0.000 2.108 201 M HA -0.196 4.281 4.480 -0.004 0.000 0.257 201 M C 2.095 178.389 176.300 -0.009 0.000 1.071 201 M CA 1.324 56.609 55.300 -0.026 0.000 1.093 201 M CB -0.587 31.983 32.600 -0.051 0.000 1.345 201 M HN 0.041 nan 8.290 nan 0.000 0.403 202 L N -0.633 120.567 121.223 -0.039 0.000 2.005 202 L HA -0.230 4.107 4.340 -0.004 0.000 0.207 202 L C 2.221 179.174 176.870 0.139 0.000 1.072 202 L CA 1.299 56.164 54.840 0.043 0.000 0.744 202 L CB -1.099 40.956 42.059 -0.008 0.000 0.895 202 L HN 0.215 nan 8.230 nan 0.000 0.433 203 D N 0.341 120.852 120.400 0.185 0.000 2.133 203 D HA -0.212 4.425 4.640 -0.004 0.000 0.195 203 D C 2.102 178.474 176.300 0.121 0.000 0.997 203 D CA 1.340 55.468 54.000 0.213 0.000 0.840 203 D CB -0.062 40.875 40.800 0.228 0.000 0.947 203 D HN 0.414 nan 8.370 nan 0.000 0.452 204 E N 0.328 120.579 120.200 0.084 0.000 2.085 204 E HA -0.162 4.185 4.350 -0.004 0.000 0.194 204 E C 1.943 178.576 176.600 0.056 0.000 0.994 204 E CA 0.761 57.196 56.400 0.058 0.000 0.801 204 E CB 0.043 29.768 29.700 0.041 0.000 0.743 204 E HN 0.222 nan 8.360 nan 0.000 0.453 205 K N -0.405 120.035 120.400 0.066 0.000 2.288 205 K HA -0.014 4.303 4.320 -0.004 0.000 0.201 205 K C 1.194 177.837 176.600 0.071 0.000 1.048 205 K CA 0.855 57.180 56.287 0.064 0.000 0.956 205 K CB 0.190 32.736 32.500 0.075 0.000 0.746 205 K HN 0.296 nan 8.250 nan 0.000 0.461 206 G N 2.237 111.090 108.800 0.089 0.000 2.248 206 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.263 206 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.263 206 G C -0.110 174.845 174.900 0.091 0.000 1.082 206 G CA -0.143 45.004 45.100 0.079 0.000 0.863 206 G HN 0.233 nan 8.290 nan 0.000 0.495 207 I N 0.705 121.367 120.570 0.154 0.000 2.385 207 I HA 0.589 4.756 4.170 -0.004 0.000 0.294 207 I C 1.014 177.258 176.117 0.212 0.000 0.988 207 I CA -0.663 60.742 61.300 0.175 0.000 1.265 207 I CB 1.793 39.952 38.000 0.264 0.000 1.388 207 I HN 0.345 nan 8.210 nan 0.000 0.480 208 A N 8.303 131.157 122.820 0.057 0.000 2.454 208 A HA 0.394 4.711 4.320 -0.004 0.000 0.260 208 A C -0.683 176.905 177.584 0.008 0.000 1.106 208 A CA -0.113 51.890 52.037 -0.056 0.000 0.780 208 A CB 0.085 18.969 19.000 -0.193 0.000 1.044 208 A HN 0.841 nan 8.150 nan 0.000 0.498 209 W N 1.077 122.252 121.300 -0.208 0.000 3.296 209 W HA 0.654 5.312 4.660 -0.004 0.000 0.314 209 W C -1.113 175.253 176.519 -0.255 0.000 1.238 209 W CA -0.358 56.795 57.345 -0.320 0.000 1.193 209 W CB 0.888 30.261 29.460 -0.145 0.000 1.383 209 W HN 1.192 nan 8.180 nan 0.000 0.545 210 S N 1.550 117.233 115.700 -0.028 0.000 2.535 210 S HA 0.678 5.146 4.470 -0.004 0.000 0.272 210 S C -1.205 173.586 174.600 0.318 0.000 1.149 210 S CA -1.035 57.202 58.200 0.063 0.000 0.888 210 S CB 1.435 64.611 63.200 -0.041 0.000 1.110 210 S HN 0.589 nan 8.310 nan 0.000 0.463 211 L N 2.024 123.536 121.223 0.482 0.000 2.334 211 L HA 0.748 5.085 4.340 -0.004 0.000 0.277 211 L C -0.334 176.907 176.870 0.618 0.000 1.075 211 L CA -0.604 54.554 54.840 0.531 0.000 0.804 211 L CB 0.239 42.564 42.059 0.444 0.000 1.174 211 L HN 0.672 nan 8.230 nan 0.000 0.438 212 H N -0.211 119.027 119.070 0.280 0.000 2.690 212 H HA 0.412 4.965 4.556 -0.005 0.000 0.368 212 H C 0.157 175.626 175.328 0.235 0.000 1.150 212 H CA -1.001 55.181 56.048 0.224 0.000 1.174 212 H CB 2.259 32.155 29.762 0.223 0.000 1.684 212 H HN 0.569 nan 8.280 nan 0.000 0.538 213 S N 0.078 115.922 115.700 0.240 0.000 2.478 213 S HA 0.101 4.568 4.470 -0.004 0.000 0.222 213 S C 0.576 175.215 174.600 0.064 0.000 1.008 213 S CA 0.306 58.627 58.200 0.201 0.000 0.928 213 S CB 0.381 63.640 63.200 0.098 0.000 0.781 213 S HN 0.472 nan 8.310 nan 0.000 0.518 214 S N -0.895 114.836 115.700 0.052 0.000 2.579 214 S HA 0.559 5.026 4.470 -0.004 0.000 0.272 214 S C 0.562 175.191 174.600 0.048 0.000 1.141 214 S CA -0.680 57.469 58.200 -0.086 0.000 0.843 214 S CB 0.792 63.923 63.200 -0.115 0.000 1.122 214 S HN 0.138 nan 8.310 nan 0.000 0.468 215 I N 2.133 122.706 120.570 0.006 0.000 2.353 215 I HA -0.091 4.077 4.170 -0.004 0.000 0.248 215 I C 1.994 178.134 176.117 0.037 0.000 1.119 215 I CA 1.078 62.410 61.300 0.054 0.000 1.417 215 I CB -0.249 37.780 38.000 0.047 0.000 1.078 215 I HN 0.761 nan 8.210 nan 0.000 0.421 216 E N 0.824 121.033 120.200 0.015 0.000 2.219 216 E HA -0.282 4.066 4.350 -0.004 0.000 0.198 216 E C 1.863 178.476 176.600 0.021 0.000 0.998 216 E CA 1.142 57.553 56.400 0.018 0.000 0.818 216 E CB -0.176 29.532 29.700 0.014 0.000 0.741 216 E HN 0.529 nan 8.360 nan 0.000 0.477 217 E N 0.218 120.448 120.200 0.050 0.000 2.051 217 E HA -0.144 4.204 4.350 -0.004 0.000 0.192 217 E C 1.828 178.490 176.600 0.103 0.000 0.991 217 E CA 1.172 57.616 56.400 0.074 0.000 0.799 217 E CB 0.148 29.905 29.700 0.096 0.000 0.748 217 E HN 0.094 nan 8.360 nan 0.000 0.449 218 V N 0.501 120.475 119.914 0.099 0.000 3.621 218 V HA -0.004 4.113 4.120 -0.004 0.000 0.285 218 V C 1.413 177.397 176.094 -0.183 0.000 1.346 218 V CA 0.086 62.309 62.300 -0.128 0.000 1.104 218 V CB 0.199 31.744 31.823 -0.464 0.000 0.913 218 V HN 0.237 nan 8.190 nan 0.000 0.432 219 M N 2.413 121.960 119.600 -0.089 0.000 2.539 219 M HA -0.136 4.342 4.480 -0.004 0.000 0.265 219 M C 1.916 178.141 176.300 -0.124 0.000 1.064 219 M CA 2.834 58.078 55.300 -0.092 0.000 1.077 219 M CB -1.243 31.326 32.600 -0.050 0.000 1.246 219 M HN 0.348 nan 8.290 nan 0.000 0.470 220 A N -0.923 121.831 122.820 -0.111 0.000 2.253 220 A HA -0.083 4.234 4.320 -0.004 0.000 0.203 220 A C 1.680 179.190 177.584 -0.124 0.000 1.272 220 A CA 1.435 53.402 52.037 -0.117 0.000 0.847 220 A CB -0.975 17.962 19.000 -0.103 0.000 0.772 220 A HN 0.785 nan 8.150 nan 0.000 0.494 221 E N -0.805 119.305 120.200 -0.151 0.000 2.391 221 E HA 0.086 4.433 4.350 -0.004 0.000 0.206 221 E C 0.445 176.946 176.600 -0.164 0.000 0.851 221 E CA 0.314 56.625 56.400 -0.150 0.000 1.059 221 E CB 0.489 30.106 29.700 -0.140 0.000 1.065 221 E HN 0.520 nan 8.360 nan 0.000 0.512 222 V N 0.436 120.239 119.914 -0.185 0.000 2.686 222 V HA 0.112 4.230 4.120 -0.004 0.000 0.295 222 V C 0.451 176.493 176.094 -0.086 0.000 1.055 222 V CA -0.045 62.188 62.300 -0.112 0.000 1.050 222 V CB 1.396 33.139 31.823 -0.134 0.000 0.984 222 V HN -0.018 nan 8.190 nan 0.000 0.482 223 D N 2.579 122.962 120.400 -0.028 0.000 2.259 223 D HA 0.216 4.853 4.640 -0.004 0.000 0.216 223 D C 0.400 176.689 176.300 -0.019 0.000 0.961 223 D CA 1.083 55.056 54.000 -0.044 0.000 0.878 223 D CB 0.552 41.337 40.800 -0.025 0.000 1.009 223 D HN 0.445 nan 8.370 nan 0.000 0.490 224 I N 1.644 122.233 120.570 0.032 0.000 2.433 224 I HA 0.266 4.433 4.170 -0.004 0.000 0.292 224 I C -0.542 175.643 176.117 0.114 0.000 1.001 224 I CA -0.811 60.537 61.300 0.079 0.000 1.119 224 I CB 2.153 40.225 38.000 0.121 0.000 1.289 224 I HN -0.151 nan 8.210 nan 0.000 0.438 225 L N 7.792 129.091 121.223 0.127 0.000 2.316 225 L HA 0.403 4.741 4.340 -0.004 0.000 0.280 225 L C -1.399 175.595 176.870 0.206 0.000 1.006 225 L CA -0.425 54.498 54.840 0.139 0.000 0.836 225 L CB 1.100 43.205 42.059 0.078 0.000 1.221 225 L HN 0.408 nan 8.230 nan 0.000 0.418 226 Y N 6.114 126.485 120.300 0.118 0.000 2.417 226 Y HA 0.578 5.126 4.550 -0.005 0.000 0.336 226 Y C -0.506 175.443 175.900 0.082 0.000 0.961 226 Y CA -0.753 57.413 58.100 0.111 0.000 1.215 226 Y CB 0.825 39.354 38.460 0.115 0.000 1.120 226 Y HN 0.486 nan 8.280 nan 0.000 0.499 227 M N 4.721 124.183 119.600 -0.231 0.000 2.423 227 M HA 0.464 4.941 4.480 -0.004 0.000 0.335 227 M C -0.213 175.798 176.300 -0.481 0.000 1.177 227 M CA -0.569 54.639 55.300 -0.154 0.000 1.038 227 M CB 1.778 34.395 32.600 0.028 0.000 1.641 227 M HN 0.639 nan 8.290 nan 0.000 0.455 228 T N -0.946 113.414 114.554 -0.324 0.000 2.900 228 T HA 0.472 4.819 4.350 -0.004 0.000 0.295 228 T C -0.406 174.163 174.700 -0.219 0.000 1.044 228 T CA -1.085 60.756 62.100 -0.431 0.000 0.995 228 T CB 2.245 71.016 68.868 -0.163 0.000 1.072 228 T HN 0.765 nan 8.240 nan 0.000 0.473 229 R N 2.026 122.420 120.500 -0.178 0.000 2.458 229 R HA 0.283 4.620 4.340 -0.004 0.000 0.303 229 R C -0.563 175.767 176.300 0.049 0.000 1.013 229 R CA -0.245 55.885 56.100 0.050 0.000 1.026 229 R CB -0.002 30.352 30.300 0.089 0.000 0.948 229 R HN 0.619 nan 8.270 nan 0.000 0.417 230 V N 6.312 126.287 119.914 0.102 0.000 2.338 230 V HA 0.060 4.177 4.120 -0.004 0.000 0.255 230 V C 0.389 176.581 176.094 0.163 0.000 1.082 230 V CA -0.278 62.099 62.300 0.128 0.000 0.951 230 V CB 0.716 32.639 31.823 0.167 0.000 1.102 230 V HN 0.773 nan 8.190 nan 0.000 0.489 231 Q N 3.986 123.845 119.800 0.098 0.000 2.242 231 Q HA 0.008 4.345 4.340 -0.004 0.000 0.284 231 Q C 1.474 177.495 176.000 0.036 0.000 1.130 231 Q CA -0.060 55.771 55.803 0.045 0.000 0.940 231 Q CB 0.671 29.415 28.738 0.011 0.000 1.146 231 Q HN 0.556 nan 8.270 nan 0.000 0.388 232 K N 3.780 124.126 120.400 -0.090 0.000 2.074 232 K HA -0.256 4.062 4.320 -0.004 0.000 0.209 232 K C 0.770 177.307 176.600 -0.104 0.000 1.048 232 K CA 2.031 58.156 56.287 -0.270 0.000 0.926 232 K CB 0.293 32.467 32.500 -0.544 0.000 0.713 232 K HN 0.592 nan 8.250 nan 0.000 0.444 233 E N 0.178 120.332 120.200 -0.078 0.000 2.160 233 E HA -0.151 4.196 4.350 -0.004 0.000 0.195 233 E C 1.970 178.560 176.600 -0.017 0.000 0.991 233 E CA 0.951 57.321 56.400 -0.050 0.000 0.810 233 E CB -0.126 29.540 29.700 -0.057 0.000 0.742 233 E HN 0.201 nan 8.360 nan 0.000 0.466 234 R N 0.247 120.749 120.500 0.004 0.000 2.200 234 R HA -0.008 4.329 4.340 -0.004 0.000 0.234 234 R C 0.744 177.098 176.300 0.090 0.000 1.127 234 R CA 0.821 56.946 56.100 0.042 0.000 0.989 234 R CB -0.541 29.826 30.300 0.112 0.000 0.869 234 R HN 0.263 nan 8.270 nan 0.000 0.459 235 L N -1.124 120.155 121.223 0.094 0.000 2.230 235 L HA 0.370 4.707 4.340 -0.004 0.000 0.255 235 L C -0.497 176.426 176.870 0.089 0.000 1.039 235 L CA -1.162 53.748 54.840 0.117 0.000 0.846 235 L CB 1.325 43.499 42.059 0.193 0.000 1.419 235 L HN -0.221 nan 8.230 nan 0.000 0.435 236 D N 0.539 120.999 120.400 0.100 0.000 2.210 236 D HA 0.233 4.871 4.640 -0.004 0.000 0.249 236 D C -1.582 174.786 176.300 0.113 0.000 1.078 236 D CA -1.630 52.418 54.000 0.079 0.000 0.875 236 D CB 1.605 42.446 40.800 0.068 0.000 1.175 236 D HN 0.175 nan 8.370 nan 0.000 0.440 237 P HA -0.201 nan 4.420 nan 0.000 0.218 237 P C 0.618 178.005 177.300 0.146 0.000 1.146 237 P CA 1.121 64.278 63.100 0.096 0.000 0.820 237 P CB 0.275 31.998 31.700 0.038 0.000 0.778 238 S N -0.057 115.708 115.700 0.108 0.000 2.371 238 S HA -0.085 4.383 4.470 -0.004 0.000 0.221 238 S C 2.082 176.743 174.600 0.102 0.000 1.036 238 S CA 0.651 58.907 58.200 0.093 0.000 0.965 238 S CB -0.738 62.501 63.200 0.063 0.000 0.845 238 S HN 0.299 nan 8.310 nan 0.000 0.475 239 E N 0.724 120.987 120.200 0.105 0.000 2.038 239 E HA -0.257 4.091 4.350 -0.004 0.000 0.195 239 E C 1.923 178.587 176.600 0.107 0.000 1.000 239 E CA 1.334 57.792 56.400 0.095 0.000 0.803 239 E CB -0.349 29.407 29.700 0.094 0.000 0.750 239 E HN 0.570 nan 8.360 nan 0.000 0.448 240 Y N 1.005 121.332 120.300 0.045 0.000 1.993 240 Y HA -0.315 4.232 4.550 -0.004 0.000 0.267 240 Y C 2.201 178.138 175.900 0.061 0.000 1.155 240 Y CA 2.503 60.633 58.100 0.050 0.000 1.105 240 Y CB -0.869 37.616 38.460 0.040 0.000 0.960 240 Y HN 0.134 nan 8.280 nan 0.000 0.486 241 A N 0.284 123.194 122.820 0.151 0.000 2.076 241 A HA -0.219 4.099 4.320 -0.004 0.000 0.220 241 A C 2.082 179.656 177.584 -0.018 0.000 1.160 241 A CA 1.765 53.837 52.037 0.057 0.000 0.653 241 A CB -0.825 18.282 19.000 0.179 0.000 0.801 241 A HN 0.660 nan 8.150 nan 0.000 0.455 242 N N -0.017 118.684 118.700 0.002 0.000 2.135 242 N HA -0.087 4.650 4.740 -0.004 0.000 0.186 242 N C 1.743 177.249 175.510 -0.006 0.000 1.027 242 N CA 1.567 54.623 53.050 0.010 0.000 0.849 242 N CB -0.287 38.220 38.487 0.032 0.000 1.002 242 N HN 0.229 nan 8.380 nan 0.000 0.425 243 V N 1.945 121.845 119.914 -0.024 0.000 2.221 243 V HA -0.229 3.888 4.120 -0.004 0.000 0.242 243 V C 2.331 178.444 176.094 0.031 0.000 1.041 243 V CA 1.786 64.106 62.300 0.032 0.000 0.995 243 V CB -0.705 31.116 31.823 -0.004 0.000 0.635 243 V HN 0.393 nan 8.190 nan 0.000 0.448 244 K N 0.233 120.524 120.400 -0.182 0.000 2.108 244 K HA -0.454 3.863 4.320 -0.004 0.000 0.217 244 K C 1.998 178.588 176.600 -0.018 0.000 0.846 244 K CA 3.105 59.273 56.287 -0.197 0.000 1.014 244 K CB -1.014 31.270 32.500 -0.359 0.000 0.896 244 K HN 0.425 nan 8.250 nan 0.000 0.552 245 A N 0.515 123.305 122.820 -0.051 0.000 1.984 245 A HA -0.304 4.013 4.320 -0.004 0.000 0.224 245 A C 1.980 179.488 177.584 -0.126 0.000 1.256 245 A CA 2.493 54.494 52.037 -0.059 0.000 0.679 245 A CB -0.808 18.161 19.000 -0.052 0.000 0.829 245 A HN 0.684 nan 8.150 nan 0.000 0.483 246 Q N -2.210 117.452 119.800 -0.230 0.000 2.482 246 Q HA 0.117 4.455 4.340 -0.004 0.000 0.209 246 Q C 0.079 175.446 176.000 -1.054 0.000 0.961 246 Q CA 0.631 56.057 55.803 -0.629 0.000 0.945 246 Q CB -0.070 28.163 28.738 -0.842 0.000 1.012 246 Q HN 0.837 nan 8.270 nan 0.000 0.515 247 F N -1.157 118.784 119.950 -0.014 0.000 2.899 247 F HA 0.120 4.645 4.527 -0.004 0.000 0.337 247 F C 0.549 176.352 175.800 0.006 0.000 1.129 247 F CA -0.770 57.231 58.000 0.002 0.000 1.128 247 F CB 0.489 39.488 39.000 -0.002 0.000 1.154 247 F HN -0.242 nan 8.300 nan 0.000 0.531 248 V N 0.076 120.045 119.914 0.091 0.000 2.837 248 V HA 0.692 4.809 4.120 -0.004 0.000 0.310 248 V C -0.647 175.472 176.094 0.042 0.000 1.059 248 V CA -1.014 61.328 62.300 0.070 0.000 1.004 248 V CB 2.255 34.106 31.823 0.047 0.000 1.045 248 V HN 0.112 nan 8.190 nan 0.000 0.465 249 L N 3.505 124.752 121.223 0.040 0.000 2.322 249 L HA 0.722 5.059 4.340 -0.004 0.000 0.281 249 L C 0.028 176.916 176.870 0.031 0.000 1.014 249 L CA -0.212 54.649 54.840 0.035 0.000 0.815 249 L CB 1.453 43.539 42.059 0.046 0.000 1.247 249 L HN 0.863 nan 8.230 nan 0.000 0.421 250 R N 2.536 123.053 120.500 0.028 0.000 2.902 250 R HA 0.693 5.031 4.340 -0.004 0.000 0.258 250 R C 0.724 177.050 176.300 0.043 0.000 1.071 250 R CA -0.136 55.981 56.100 0.028 0.000 1.024 250 R CB 1.680 31.985 30.300 0.007 0.000 1.184 250 R HN 0.839 nan 8.270 nan 0.000 0.492 251 A N 0.484 123.333 122.820 0.048 0.000 1.877 251 A HA -0.179 4.139 4.320 -0.004 0.000 0.216 251 A C 1.935 179.546 177.584 0.045 0.000 1.186 251 A CA 2.088 54.166 52.037 0.068 0.000 0.620 251 A CB -0.841 18.198 19.000 0.064 0.000 0.822 251 A HN 0.807 nan 8.150 nan 0.000 0.443 252 S N 0.811 116.502 115.700 -0.015 0.000 2.407 252 S HA -0.236 4.232 4.470 -0.004 0.000 0.235 252 S C 1.232 175.742 174.600 -0.151 0.000 1.036 252 S CA 1.572 59.700 58.200 -0.120 0.000 1.013 252 S CB -0.698 62.408 63.200 -0.157 0.000 0.820 252 S HN 0.604 nan 8.310 nan 0.000 0.476 253 D N 1.715 122.102 120.400 -0.020 0.000 2.264 253 D HA 0.044 4.681 4.640 -0.004 0.000 0.208 253 D C 1.631 178.038 176.300 0.178 0.000 0.966 253 D CA 0.687 54.725 54.000 0.064 0.000 0.864 253 D CB -0.230 40.591 40.800 0.035 0.000 0.933 253 D HN 0.450 nan 8.370 nan 0.000 0.499 254 L N 1.272 122.589 121.223 0.157 0.000 2.558 254 L HA -0.033 4.305 4.340 -0.004 0.000 0.225 254 L C 2.176 179.170 176.870 0.207 0.000 1.128 254 L CA 0.145 55.063 54.840 0.130 0.000 0.868 254 L CB -0.429 41.712 42.059 0.137 0.000 1.006 254 L HN 0.128 nan 8.230 nan 0.000 0.454 255 H N -0.715 118.374 119.070 0.032 0.000 2.489 255 H HA -0.178 4.376 4.556 -0.003 0.000 0.293 255 H C 1.477 176.816 175.328 0.019 0.000 1.066 255 H CA 1.345 57.416 56.048 0.038 0.000 1.305 255 H CB -0.740 29.037 29.762 0.025 0.000 1.386 255 H HN 0.451 nan 8.280 nan 0.000 0.551 256 N N 0.787 119.302 118.700 -0.309 0.000 2.416 256 N HA 0.036 4.774 4.740 -0.004 0.000 0.177 256 N C 0.502 175.915 175.510 -0.162 0.000 1.036 256 N CA 0.433 53.262 53.050 -0.368 0.000 0.901 256 N CB 0.099 38.381 38.487 -0.343 0.000 0.976 256 N HN 0.360 nan 8.380 nan 0.000 0.444 257 A N 1.640 124.394 122.820 -0.110 0.000 2.507 257 A HA 0.094 4.411 4.320 -0.004 0.000 0.235 257 A C 0.250 177.772 177.584 -0.103 0.000 1.070 257 A CA 0.059 52.002 52.037 -0.157 0.000 0.768 257 A CB 0.311 19.103 19.000 -0.346 0.000 1.011 257 A HN 0.311 nan 8.150 nan 0.000 0.502 258 K N 0.543 120.873 120.400 -0.116 0.000 2.156 258 K HA 0.305 4.623 4.320 -0.004 0.000 0.242 258 K C 1.401 178.024 176.600 0.038 0.000 1.033 258 K CA 0.238 56.489 56.287 -0.060 0.000 0.878 258 K CB 0.285 32.732 32.500 -0.089 0.000 1.057 258 K HN 0.709 nan 8.250 nan 0.000 0.505 259 A N 1.341 124.180 122.820 0.032 0.000 2.014 259 A HA -0.125 4.192 4.320 -0.004 0.000 0.218 259 A C 1.358 178.978 177.584 0.060 0.000 1.163 259 A CA 1.445 53.520 52.037 0.064 0.000 0.652 259 A CB -0.479 18.520 19.000 -0.002 0.000 0.808 259 A HN 0.861 nan 8.150 nan 0.000 0.449 260 N N -1.109 117.593 118.700 0.003 0.000 2.203 260 N HA 0.070 4.807 4.740 -0.004 0.000 0.207 260 N C 0.466 175.945 175.510 -0.052 0.000 1.130 260 N CA -0.192 52.827 53.050 -0.052 0.000 0.861 260 N CB 0.041 38.474 38.487 -0.089 0.000 1.005 260 N HN 0.363 nan 8.380 nan 0.000 0.507 261 M N 2.114 121.705 119.600 -0.016 0.000 2.251 261 M HA 0.154 4.631 4.480 -0.004 0.000 0.346 261 M C -0.977 175.318 176.300 -0.008 0.000 1.499 261 M CA 0.258 55.513 55.300 -0.075 0.000 1.128 261 M CB 0.490 32.981 32.600 -0.183 0.000 1.809 261 M HN -0.134 nan 8.290 nan 0.000 0.464 262 K N 4.688 125.070 120.400 -0.029 0.000 2.206 262 K HA 0.456 4.774 4.320 -0.004 0.000 0.264 262 K C -1.077 175.591 176.600 0.113 0.000 0.967 262 K CA -0.648 55.652 56.287 0.021 0.000 0.844 262 K CB 1.885 34.299 32.500 -0.144 0.000 1.099 262 K HN 0.566 nan 8.250 nan 0.000 0.441 263 V N 5.115 125.148 119.914 0.198 0.000 2.432 263 V HA 0.310 4.427 4.120 -0.004 0.000 0.271 263 V C 0.286 176.567 176.094 0.310 0.000 1.046 263 V CA -0.502 61.935 62.300 0.228 0.000 0.945 263 V CB 0.597 32.584 31.823 0.274 0.000 0.992 263 V HN 0.485 nan 8.190 nan 0.000 0.471 264 L N 4.869 126.229 121.223 0.229 0.000 2.319 264 L HA 0.731 5.068 4.340 -0.004 0.000 0.267 264 L C -0.578 176.276 176.870 -0.027 0.000 1.011 264 L CA -0.783 54.178 54.840 0.202 0.000 0.818 264 L CB 2.043 44.267 42.059 0.274 0.000 1.316 264 L HN 0.614 nan 8.230 nan 0.000 0.432 265 H N 2.616 121.567 119.070 -0.197 0.000 3.163 265 H HA 0.127 4.680 4.556 -0.004 0.000 0.322 265 H C -2.470 172.748 175.328 -0.184 0.000 1.047 265 H CA -0.943 54.889 56.048 -0.360 0.000 1.418 265 H CB 2.957 32.513 29.762 -0.344 0.000 2.016 265 H HN 0.275 nan 8.280 nan 0.000 0.454 266 P HA -0.124 nan 4.420 nan 0.000 0.217 266 P C -0.026 177.395 177.300 0.202 0.000 1.148 266 P CA 0.759 63.931 63.100 0.120 0.000 0.834 266 P CB 1.085 32.847 31.700 0.103 0.000 0.783 267 L N -2.518 118.925 121.223 0.365 0.000 0.589 267 L HA -0.068 4.269 4.340 -0.004 0.000 0.356 267 L C -2.272 174.697 176.870 0.165 0.000 1.004 267 L CA -0.928 54.044 54.840 0.220 0.000 1.223 267 L CB -1.531 40.597 42.059 0.114 0.000 0.059 267 L HN 0.098 nan 8.230 nan 0.000 0.097 268 P HA 0.393 nan 4.420 nan 0.000 0.277 268 P C -1.134 176.212 177.300 0.077 0.000 1.240 268 P CA -0.458 62.684 63.100 0.071 0.000 0.798 268 P CB 1.340 33.072 31.700 0.055 0.000 0.979 269 R N 0.732 121.130 120.500 -0.170 0.000 2.923 269 R HA 0.773 5.110 4.340 -0.004 0.000 0.252 269 R C -0.054 176.164 176.300 -0.138 0.000 1.130 269 R CA -0.794 55.108 56.100 -0.331 0.000 1.043 269 R CB 0.730 30.465 30.300 -0.943 0.000 1.205 269 R HN 0.253 nan 8.270 nan 0.000 0.495 270 V N -1.907 117.952 119.914 -0.092 0.000 4.177 270 V HA 0.025 4.143 4.120 -0.004 0.000 0.162 270 V C -0.200 175.892 176.094 -0.003 0.000 1.439 270 V CA 1.154 63.437 62.300 -0.029 0.000 0.986 270 V CB 0.072 31.899 31.823 0.006 0.000 1.049 270 V HN 0.883 nan 8.190 nan 0.000 0.594 271 D N -0.353 120.066 120.400 0.031 0.000 2.525 271 D HA 0.023 4.661 4.640 -0.004 0.000 0.248 271 D C 1.887 178.221 176.300 0.056 0.000 1.000 271 D CA 0.907 54.946 54.000 0.065 0.000 0.923 271 D CB 0.189 41.070 40.800 0.135 0.000 1.101 271 D HN 0.627 nan 8.370 nan 0.000 0.493 272 E N 0.626 120.864 120.200 0.062 0.000 2.160 272 E HA -0.139 4.208 4.350 -0.004 0.000 0.195 272 E C 0.459 177.062 176.600 0.004 0.000 0.991 272 E CA 0.795 57.233 56.400 0.064 0.000 0.810 272 E CB 0.126 29.899 29.700 0.123 0.000 0.742 272 E HN 0.413 nan 8.360 nan 0.000 0.466 273 I N 1.371 121.890 120.570 -0.085 0.000 2.439 273 I HA 0.330 4.497 4.170 -0.004 0.000 0.285 273 I C -0.311 175.757 176.117 -0.082 0.000 1.021 273 I CA -0.918 60.306 61.300 -0.127 0.000 1.091 273 I CB 1.830 39.617 38.000 -0.355 0.000 1.242 273 I HN -0.005 nan 8.210 nan 0.000 0.439 274 A N 3.561 126.373 122.820 -0.013 0.000 2.407 274 A HA 0.281 4.598 4.320 -0.004 0.000 0.248 274 A C 1.431 179.043 177.584 0.046 0.000 1.082 274 A CA 0.116 52.163 52.037 0.016 0.000 0.785 274 A CB 0.299 19.316 19.000 0.028 0.000 1.020 274 A HN 0.872 nan 8.150 nan 0.000 0.489 275 T N -0.954 113.636 114.554 0.059 0.000 3.025 275 T HA -0.162 4.186 4.350 -0.004 0.000 0.270 275 T C 0.849 175.611 174.700 0.104 0.000 1.126 275 T CA 1.628 63.787 62.100 0.100 0.000 1.105 275 T CB -0.617 68.304 68.868 0.089 0.000 0.884 275 T HN 0.764 nan 8.240 nan 0.000 0.522 276 D N 1.478 121.925 120.400 0.079 0.000 2.183 276 D HA -0.064 4.573 4.640 -0.004 0.000 0.203 276 D C 1.923 178.283 176.300 0.100 0.000 0.969 276 D CA 0.498 54.544 54.000 0.075 0.000 0.842 276 D CB -0.921 39.911 40.800 0.053 0.000 0.957 276 D HN 0.423 nan 8.370 nan 0.000 0.484 277 V N 1.129 121.117 119.914 0.123 0.000 2.594 277 V HA -0.210 3.908 4.120 -0.004 0.000 0.253 277 V C 1.571 177.785 176.094 0.201 0.000 1.069 277 V CA 1.796 64.195 62.300 0.165 0.000 1.082 277 V CB -0.657 31.277 31.823 0.186 0.000 0.680 277 V HN 0.054 nan 8.190 nan 0.000 0.469 278 D N 0.398 120.931 120.400 0.221 0.000 2.203 278 D HA -0.185 4.452 4.640 -0.004 0.000 0.199 278 D C 1.978 178.359 176.300 0.134 0.000 0.997 278 D CA 1.259 55.399 54.000 0.233 0.000 0.863 278 D CB -0.160 40.795 40.800 0.258 0.000 0.928 278 D HN 0.331 nan 8.370 nan 0.000 0.458 279 K N -0.385 120.079 120.400 0.106 0.000 2.387 279 K HA 0.109 4.426 4.320 -0.004 0.000 0.198 279 K C 0.190 176.823 176.600 0.055 0.000 1.022 279 K CA -0.009 56.319 56.287 0.068 0.000 1.128 279 K CB 0.610 33.142 32.500 0.054 0.000 0.853 279 K HN 0.200 nan 8.250 nan 0.000 0.523 280 T N -2.288 112.309 114.554 0.071 0.000 2.928 280 T HA 0.266 4.614 4.350 -0.004 0.000 0.284 280 T C -1.775 172.925 174.700 0.001 0.000 1.008 280 T CA -2.093 60.028 62.100 0.036 0.000 1.057 280 T CB 1.474 70.394 68.868 0.087 0.000 1.018 280 T HN -0.193 nan 8.240 nan 0.000 0.493 281 P HA -0.171 nan 4.420 nan 0.000 0.220 281 P C 1.030 178.284 177.300 -0.078 0.000 1.144 281 P CA 1.260 64.284 63.100 -0.126 0.000 0.800 281 P CB -0.098 31.441 31.700 -0.269 0.000 0.772 282 H N -0.213 118.907 119.070 0.084 0.000 2.529 282 H HA 0.223 4.776 4.556 -0.005 0.000 0.277 282 H C 1.009 176.429 175.328 0.154 0.000 0.999 282 H CA 0.198 56.292 56.048 0.076 0.000 1.256 282 H CB -0.547 29.254 29.762 0.064 0.000 1.402 282 H HN 0.092 nan 8.280 nan 0.000 0.566 283 A N 0.704 123.669 122.820 0.242 0.000 2.522 283 A HA -0.034 4.284 4.320 -0.004 0.000 0.256 283 A C 0.411 178.044 177.584 0.082 0.000 1.086 283 A CA 0.082 52.140 52.037 0.034 0.000 0.763 283 A CB -0.334 18.584 19.000 -0.136 0.000 1.024 283 A HN 0.688 nan 8.150 nan 0.000 0.502 284 W N 3.106 124.179 121.300 -0.379 0.000 2.055 284 W HA 0.066 4.724 4.660 -0.003 0.000 0.293 284 W C 0.264 176.650 176.519 -0.222 0.000 0.886 284 W CA 0.026 57.229 57.345 -0.237 0.000 1.384 284 W CB 0.264 29.691 29.460 -0.055 0.000 1.068 284 W HN 1.070 nan 8.180 nan 0.000 0.513 285 Y N -0.708 119.531 120.300 -0.101 0.000 2.070 285 Y HA -0.206 4.342 4.550 -0.004 0.000 0.280 285 Y C 2.006 177.763 175.900 -0.239 0.000 1.148 285 Y CA 1.066 59.029 58.100 -0.228 0.000 1.125 285 Y CB -1.893 36.293 38.460 -0.456 0.000 0.975 285 Y HN -0.265 nan 8.280 nan 0.000 0.492 286 F N 0.580 120.428 119.950 -0.170 0.000 2.126 286 F HA -0.208 4.317 4.527 -0.004 0.000 0.299 286 F C 2.454 178.098 175.800 -0.259 0.000 1.096 286 F CA 1.440 59.342 58.000 -0.163 0.000 1.255 286 F CB -1.282 37.594 39.000 -0.205 0.000 0.997 286 F HN 0.071 nan 8.300 nan 0.000 0.479 287 Q N -0.058 119.537 119.800 -0.341 0.000 2.084 287 Q HA -0.228 4.109 4.340 -0.004 0.000 0.202 287 Q C 2.292 178.138 176.000 -0.256 0.000 0.978 287 Q CA 1.716 57.207 55.803 -0.520 0.000 0.844 287 Q CB -0.563 27.334 28.738 -1.403 0.000 0.898 287 Q HN 0.555 nan 8.270 nan 0.000 0.426 288 Q N -0.266 119.429 119.800 -0.176 0.000 2.135 288 Q HA -0.209 4.128 4.340 -0.004 0.000 0.204 288 Q C 1.801 177.847 176.000 0.078 0.000 0.981 288 Q CA 1.523 57.356 55.803 0.050 0.000 0.856 288 Q CB -0.179 28.643 28.738 0.140 0.000 0.902 288 Q HN 0.410 nan 8.270 nan 0.000 0.425 289 A N 0.431 123.288 122.820 0.061 0.000 1.898 289 A HA -0.051 4.267 4.320 -0.004 0.000 0.216 289 A C 2.292 179.891 177.584 0.024 0.000 1.181 289 A CA 1.399 53.479 52.037 0.072 0.000 0.620 289 A CB -1.184 17.885 19.000 0.116 0.000 0.819 289 A HN 0.598 nan 8.150 nan 0.000 0.442 290 G N -0.258 108.545 108.800 0.005 0.000 2.432 290 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.219 290 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.219 290 G C 1.307 176.191 174.900 -0.027 0.000 1.135 290 G CA 0.980 46.058 45.100 -0.038 0.000 0.767 290 G HN 0.709 nan 8.290 nan 0.000 0.550 291 N N 0.407 119.188 118.700 0.135 0.000 2.512 291 N HA -0.007 4.730 4.740 -0.004 0.000 0.183 291 N C 2.260 177.916 175.510 0.243 0.000 1.073 291 N CA 0.253 53.531 53.050 0.380 0.000 0.911 291 N CB 0.003 38.754 38.487 0.440 0.000 0.964 291 N HN 0.339 nan 8.380 nan 0.000 0.447 292 G N 1.865 110.695 108.800 0.051 0.000 2.422 292 G HA2 -0.204 3.753 3.960 -0.004 0.000 0.218 292 G HA3 -0.204 3.753 3.960 -0.004 0.000 0.218 292 G C 1.541 176.343 174.900 -0.164 0.000 1.140 292 G CA 0.511 45.589 45.100 -0.037 0.000 0.775 292 G HN 0.389 nan 8.290 nan 0.000 0.545 293 I N -2.661 117.733 120.570 -0.294 0.000 2.226 293 I HA -0.023 4.144 4.170 -0.004 0.000 0.245 293 I C 2.328 178.226 176.117 -0.364 0.000 1.100 293 I CA 1.187 62.240 61.300 -0.410 0.000 1.374 293 I CB -0.543 37.121 38.000 -0.559 0.000 1.057 293 I HN -0.006 nan 8.210 nan 0.000 0.413 294 F N 2.002 121.952 119.950 0.000 0.000 2.206 294 F HA 0.115 4.640 4.527 -0.004 0.000 0.298 294 F C 2.790 178.483 175.800 -0.179 0.000 1.090 294 F CA 0.877 58.838 58.000 -0.065 0.000 1.323 294 F CB -1.157 37.838 39.000 -0.009 0.000 1.028 294 F HN 0.094 nan 8.300 nan 0.000 0.492 295 A N 0.588 123.402 122.820 -0.009 0.000 1.898 295 A HA -0.139 4.178 4.320 -0.004 0.000 0.216 295 A C 2.371 179.904 177.584 -0.085 0.000 1.181 295 A CA 1.269 53.255 52.037 -0.087 0.000 0.620 295 A CB -0.496 18.502 19.000 -0.004 0.000 0.819 295 A HN 0.280 nan 8.150 nan 0.000 0.442 296 R N -0.819 119.597 120.500 -0.140 0.000 2.119 296 R HA -0.058 4.280 4.340 -0.004 0.000 0.222 296 R C 2.338 178.605 176.300 -0.054 0.000 1.088 296 R CA 1.148 57.138 56.100 -0.184 0.000 0.984 296 R CB -0.368 29.634 30.300 -0.497 0.000 0.884 296 R HN 0.671 nan 8.270 nan 0.000 0.447 297 Q N 0.664 120.440 119.800 -0.041 0.000 2.050 297 Q HA -0.099 4.238 4.340 -0.004 0.000 0.202 297 Q C 2.168 178.187 176.000 0.032 0.000 0.980 297 Q CA 1.672 57.486 55.803 0.017 0.000 0.840 297 Q CB -0.087 28.678 28.738 0.046 0.000 0.898 297 Q HN 0.359 nan 8.270 nan 0.000 0.424 298 A N 0.315 123.142 122.820 0.011 0.000 1.972 298 A HA -0.181 4.137 4.320 -0.004 0.000 0.219 298 A C 1.913 179.511 177.584 0.024 0.000 1.169 298 A CA 0.999 53.037 52.037 0.002 0.000 0.635 298 A CB -0.484 18.485 19.000 -0.052 0.000 0.810 298 A HN 0.356 nan 8.150 nan 0.000 0.446 299 L N -0.524 120.718 121.223 0.032 0.000 2.027 299 L HA -0.042 4.296 4.340 -0.004 0.000 0.206 299 L C 2.361 179.283 176.870 0.085 0.000 1.074 299 L CA 1.544 56.423 54.840 0.064 0.000 0.745 299 L CB -0.558 41.553 42.059 0.086 0.000 0.898 299 L HN 0.406 nan 8.230 nan 0.000 0.433 300 L N -1.354 119.928 121.223 0.097 0.000 2.072 300 L HA -0.121 4.217 4.340 -0.004 0.000 0.205 300 L C 2.634 179.556 176.870 0.085 0.000 1.079 300 L CA 1.042 55.942 54.840 0.100 0.000 0.752 300 L CB -0.931 41.194 42.059 0.110 0.000 0.906 300 L HN 0.267 nan 8.230 nan 0.000 0.436 301 A N 0.425 123.289 122.820 0.074 0.000 1.873 301 A HA -0.216 4.101 4.320 -0.004 0.000 0.218 301 A C 2.287 179.925 177.584 0.089 0.000 1.193 301 A CA 1.777 53.857 52.037 0.071 0.000 0.629 301 A CB -0.885 18.147 19.000 0.053 0.000 0.826 301 A HN 0.339 nan 8.150 nan 0.000 0.447 302 L N -0.656 120.617 121.223 0.083 0.000 2.017 302 L HA -0.178 4.160 4.340 -0.004 0.000 0.208 302 L C 2.585 179.552 176.870 0.162 0.000 1.073 302 L CA 1.292 56.195 54.840 0.105 0.000 0.745 302 L CB -0.512 41.594 42.059 0.078 0.000 0.894 302 L HN 0.273 nan 8.230 nan 0.000 0.432 303 V N -0.119 119.861 119.914 0.109 0.000 2.343 303 V HA -0.277 3.841 4.120 -0.004 0.000 0.247 303 V C 2.232 178.363 176.094 0.061 0.000 1.051 303 V CA 1.685 64.016 62.300 0.052 0.000 1.036 303 V CB -0.330 31.507 31.823 0.024 0.000 0.654 303 V HN 0.353 nan 8.190 nan 0.000 0.451 304 L N -0.661 120.638 121.223 0.126 0.000 2.270 304 L HA 0.100 4.437 4.340 -0.004 0.000 0.210 304 L C 0.869 177.926 176.870 0.313 0.000 1.104 304 L CA 0.478 55.416 54.840 0.163 0.000 0.804 304 L CB -0.157 41.967 42.059 0.108 0.000 0.937 304 L HN 0.309 nan 8.230 nan 0.000 0.450 305 N N -0.155 118.709 118.700 0.272 0.000 2.408 305 N HA 0.161 4.898 4.740 -0.004 0.000 0.280 305 N C 0.777 176.278 175.510 -0.016 0.000 1.002 305 N CA -0.144 52.998 53.050 0.154 0.000 0.907 305 N CB 1.483 40.008 38.487 0.063 0.000 1.161 305 N HN -0.048 nan 8.380 nan 0.000 0.488 306 R N 2.084 122.309 120.500 -0.458 0.000 2.154 306 R HA -0.192 4.145 4.340 -0.004 0.000 0.236 306 R C -0.418 175.609 176.300 -0.455 0.000 1.121 306 R CA 1.864 57.328 56.100 -1.061 0.000 0.915 306 R CB -0.143 29.733 30.300 -0.707 0.000 0.856 306 R HN 0.675 nan 8.270 nan 0.000 0.431 307 D N -0.818 119.440 120.400 -0.237 0.000 2.362 307 D HA 0.243 4.881 4.640 -0.004 0.000 0.247 307 D C -1.761 174.501 176.300 -0.064 0.000 1.050 307 D CA -0.620 53.307 54.000 -0.122 0.000 0.839 307 D CB 1.391 42.131 40.800 -0.100 0.000 1.283 307 D HN -0.032 nan 8.370 nan 0.000 0.477 308 L N 5.034 126.238 121.223 -0.032 0.000 2.262 308 L HA 0.397 4.734 4.340 -0.004 0.000 0.288 308 L C -1.039 175.826 176.870 -0.009 0.000 1.035 308 L CA -0.753 54.080 54.840 -0.011 0.000 0.820 308 L CB 1.196 43.259 42.059 0.006 0.000 1.204 308 L HN 0.312 nan 8.230 nan 0.000 0.424 309 V N 7.413 127.322 119.914 -0.008 0.000 2.370 309 V HA 0.241 4.358 4.120 -0.004 0.000 0.257 309 V C 0.507 176.600 176.094 -0.001 0.000 1.064 309 V CA 0.049 62.345 62.300 -0.006 0.000 0.975 309 V CB -0.058 31.761 31.823 -0.006 0.000 1.067 309 V HN 0.606 nan 8.190 nan 0.000 0.485 310 L N 0.000 121.223 121.223 -0.001 0.000 2.949 310 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 310 L CA 0.000 54.840 54.840 0.001 0.000 0.813 310 L CB 0.000 42.060 42.059 0.001 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502