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 1yk0_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALPPQKIEVL VLLPQDDSYL FSLTRVRPAI EYALRSVEGX XXXXXLLPPG DATA SEQUENCE TRFQVAYEDS DcGNRALFSL VDRVAAARGA KPDLILGPVc EYAAAPVARL DATA SEQUENCE ASHWDLPMLS AGALAAGFQH KDSEYSHLTR VAPAYAKMGE MMLALFRHHH DATA SEQUENCE WSRAALVYSD DKLERNcYFT LEGVHEVFQE EGLHTSIYSF DETKDLDLED DATA SEQUENCE IVRNIQASER VVIMcASSDT IRSIMLVAHR HGMTSGDYAF FNIELFNSSS DATA SEQUENCE YGDGSWKRGD KHDFEAKQAY SSLQTVTLLR TVKPEFEKFS MEVKSSVEKQ DATA SEQUENCE GLNMEDYVNM FVEGFHDAIL LYVLALHEVL RAGYSKKDGG KIIQQTWNRT DATA SEQUENCE FEGIAGQVSI DANGDRYGDF SVIAMTDVEA GTQEVIGDYF GKEGRFEMRP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.590 177.584 0.010 0.000 1.274 2 A CA 0.000 52.046 52.037 0.014 0.000 0.836 2 A CB 0.000 19.006 19.000 0.010 0.000 0.831 3 L N 2.657 123.886 121.223 0.010 0.000 2.409 3 L HA 0.689 5.034 4.340 0.009 0.000 0.255 3 L C -2.196 174.674 176.870 0.000 0.000 1.027 3 L CA -2.295 52.547 54.840 0.003 0.000 0.834 3 L CB 2.592 44.653 42.059 0.004 0.000 1.426 3 L HN 0.587 nan 8.230 nan 0.000 0.411 4 P HA 0.188 nan 4.420 nan 0.000 0.268 4 P C -2.666 174.628 177.300 -0.011 0.000 1.205 4 P CA -0.985 62.110 63.100 -0.009 0.000 0.771 4 P CB -0.197 31.495 31.700 -0.014 0.000 0.858 5 P HA 0.047 nan 4.420 nan 0.000 0.267 5 P C -0.111 177.169 177.300 -0.032 0.000 1.201 5 P CA 0.458 63.549 63.100 -0.015 0.000 0.775 5 P CB 0.304 31.998 31.700 -0.010 0.000 0.854 6 Q N 1.625 121.393 119.800 -0.053 0.000 2.306 6 Q HA 0.396 4.741 4.340 0.009 0.000 0.265 6 Q C -0.455 175.468 176.000 -0.129 0.000 1.022 6 Q CA -0.540 55.210 55.803 -0.089 0.000 0.853 6 Q CB 2.334 31.005 28.738 -0.111 0.000 1.327 6 Q HN 0.349 nan 8.270 nan 0.000 0.449 7 K N 2.233 122.555 120.400 -0.130 0.000 2.507 7 K HA 0.448 4.773 4.320 0.009 0.000 0.253 7 K C -0.659 175.834 176.600 -0.178 0.000 0.969 7 K CA -0.540 55.665 56.287 -0.137 0.000 0.908 7 K CB 1.159 33.614 32.500 -0.074 0.000 1.127 7 K HN 0.378 nan 8.250 nan 0.000 0.437 8 I N 2.931 123.312 120.570 -0.315 0.000 2.321 8 I HA 0.204 4.379 4.170 0.009 0.000 0.291 8 I C 0.259 176.300 176.117 -0.127 0.000 0.998 8 I CA -0.438 60.688 61.300 -0.290 0.000 1.227 8 I CB 1.215 38.839 38.000 -0.627 0.000 1.368 8 I HN 0.505 nan 8.210 nan 0.000 0.466 9 E N 5.384 125.542 120.200 -0.070 0.000 2.115 9 E HA 0.421 4.777 4.350 0.009 0.000 0.282 9 E C -0.576 175.995 176.600 -0.048 0.000 0.987 9 E CA -0.450 55.925 56.400 -0.041 0.000 0.797 9 E CB 2.253 31.928 29.700 -0.043 0.000 1.086 9 E HN 0.492 nan 8.360 nan 0.000 0.397 10 V N 2.404 122.290 119.914 -0.047 0.000 2.604 10 V HA 0.532 4.658 4.120 0.009 0.000 0.305 10 V C -0.808 175.207 176.094 -0.133 0.000 1.043 10 V CA -0.936 61.307 62.300 -0.095 0.000 0.888 10 V CB 1.629 33.396 31.823 -0.093 0.000 0.995 10 V HN 0.614 nan 8.190 nan 0.000 0.429 11 L N 5.778 126.930 121.223 -0.118 0.000 2.280 11 L HA 0.633 4.979 4.340 0.009 0.000 0.287 11 L C -0.873 175.906 176.870 -0.152 0.000 1.023 11 L CA -0.564 54.203 54.840 -0.122 0.000 0.819 11 L CB 1.575 43.606 42.059 -0.046 0.000 1.212 11 L HN 0.707 nan 8.230 nan 0.000 0.420 12 V N 6.835 126.602 119.914 -0.245 0.000 2.364 12 V HA 0.310 4.435 4.120 0.009 0.000 0.272 12 V C 0.173 176.193 176.094 -0.123 0.000 1.036 12 V CA -0.337 61.823 62.300 -0.233 0.000 0.880 12 V CB 1.469 33.071 31.823 -0.369 0.000 0.991 12 V HN 0.596 nan 8.190 nan 0.000 0.460 13 L N 7.405 128.577 121.223 -0.085 0.000 2.301 13 L HA 0.615 4.960 4.340 0.009 0.000 0.278 13 L C -0.532 176.319 176.870 -0.032 0.000 1.022 13 L CA 0.083 54.902 54.840 -0.035 0.000 0.854 13 L CB 0.779 42.828 42.059 -0.018 0.000 1.226 13 L HN 0.473 nan 8.230 nan 0.000 0.429 14 L N 3.467 124.685 121.223 -0.008 0.000 2.397 14 L HA 0.658 5.004 4.340 0.009 0.000 0.251 14 L C -2.578 174.298 176.870 0.009 0.000 1.064 14 L CA -2.077 52.775 54.840 0.020 0.000 0.859 14 L CB 3.079 45.148 42.059 0.017 0.000 1.468 14 L HN 0.227 nan 8.230 nan 0.000 0.411 15 P HA 0.125 nan 4.420 nan 0.000 0.285 15 P C -0.629 176.665 177.300 -0.011 0.000 1.259 15 P CA -0.501 62.553 63.100 -0.076 0.000 0.794 15 P CB 0.835 32.343 31.700 -0.320 0.000 0.940 16 Q N 1.985 121.797 119.800 0.020 0.000 2.123 16 Q HA -0.113 4.232 4.340 0.009 0.000 0.199 16 Q C 0.434 176.454 176.000 0.033 0.000 0.966 16 Q CA 0.737 56.554 55.803 0.024 0.000 0.845 16 Q CB -0.477 28.279 28.738 0.030 0.000 0.907 16 Q HN 0.292 nan 8.270 nan 0.000 0.439 17 D N 1.944 122.389 120.400 0.076 0.000 2.520 17 D HA -0.090 4.556 4.640 0.009 0.000 0.243 17 D C -0.338 176.003 176.300 0.069 0.000 1.160 17 D CA 0.305 54.357 54.000 0.088 0.000 0.877 17 D CB 0.602 41.500 40.800 0.164 0.000 1.150 17 D HN 0.186 nan 8.370 nan 0.000 0.494 18 D N 2.195 122.592 120.400 -0.004 0.000 2.323 18 D HA -0.069 4.576 4.640 0.009 0.000 0.239 18 D C 1.416 177.664 176.300 -0.087 0.000 1.129 18 D CA 0.206 54.182 54.000 -0.039 0.000 0.865 18 D CB 0.226 41.003 40.800 -0.038 0.000 0.913 18 D HN 0.432 nan 8.370 nan 0.000 0.517 19 S N -0.740 114.870 115.700 -0.150 0.000 2.446 19 S HA -0.082 4.393 4.470 0.009 0.000 0.225 19 S C 0.858 175.257 174.600 -0.335 0.000 1.016 19 S CA -0.011 58.038 58.200 -0.252 0.000 0.943 19 S CB -0.292 62.697 63.200 -0.351 0.000 0.786 19 S HN 0.119 nan 8.310 nan 0.000 0.508 20 Y N 1.350 121.464 120.300 -0.310 0.000 2.326 20 Y HA 0.396 4.957 4.550 0.018 0.000 0.333 20 Y C 1.355 176.928 175.900 -0.545 0.000 1.240 20 Y CA -0.704 57.048 58.100 -0.580 0.000 1.365 20 Y CB 0.483 38.258 38.460 -1.142 0.000 1.289 20 Y HN -0.038 nan 8.280 nan 0.000 0.548 21 L N 1.765 122.786 121.223 -0.336 0.000 2.465 21 L HA -0.119 4.226 4.340 0.009 0.000 0.224 21 L C 0.650 177.479 176.870 -0.069 0.000 1.145 21 L CA 0.856 55.639 54.840 -0.095 0.000 0.834 21 L CB -0.323 41.818 42.059 0.137 0.000 0.944 21 L HN 0.702 nan 8.230 nan 0.000 0.451 22 F N -2.006 117.869 119.950 -0.126 0.000 2.791 22 F HA 0.355 4.889 4.527 0.013 0.000 0.308 22 F C 1.092 176.877 175.800 -0.026 0.000 1.138 22 F CA -1.278 56.672 58.000 -0.084 0.000 1.294 22 F CB -1.139 37.660 39.000 -0.336 0.000 0.975 22 F HN -0.102 nan 8.300 nan 0.000 0.512 23 S N 0.368 115.980 115.700 -0.145 0.000 2.573 23 S HA 0.162 4.637 4.470 0.009 0.000 0.277 23 S C 1.240 175.835 174.600 -0.008 0.000 1.346 23 S CA -0.593 57.563 58.200 -0.073 0.000 1.034 23 S CB 0.886 64.048 63.200 -0.063 0.000 0.879 23 S HN 0.512 nan 8.310 nan 0.000 0.528 24 L N 1.500 122.718 121.223 -0.009 0.000 2.021 24 L HA -0.173 4.172 4.340 0.009 0.000 0.215 24 L C 3.014 179.837 176.870 -0.079 0.000 1.074 24 L CA 2.020 56.849 54.840 -0.019 0.000 0.760 24 L CB -1.458 40.603 42.059 0.004 0.000 0.889 24 L HN 0.828 nan 8.230 nan 0.000 0.433 25 T N -0.842 113.668 114.554 -0.072 0.000 2.759 25 T HA -0.212 4.144 4.350 0.009 0.000 0.269 25 T C 2.012 176.677 174.700 -0.059 0.000 1.042 25 T CA 1.393 63.443 62.100 -0.083 0.000 1.140 25 T CB -0.170 68.662 68.868 -0.060 0.000 0.864 25 T HN 0.319 nan 8.240 nan 0.000 0.455 26 R N -0.065 120.422 120.500 -0.023 0.000 2.119 26 R HA 0.089 4.434 4.340 0.009 0.000 0.222 26 R C 2.384 178.719 176.300 0.058 0.000 1.088 26 R CA 0.661 56.769 56.100 0.013 0.000 0.984 26 R CB -0.160 30.162 30.300 0.036 0.000 0.884 26 R HN 0.251 nan 8.270 nan 0.000 0.447 27 V N 0.517 120.475 119.914 0.073 0.000 2.500 27 V HA -0.095 4.030 4.120 0.009 0.000 0.243 27 V C 2.326 178.477 176.094 0.094 0.000 1.039 27 V CA 1.038 63.417 62.300 0.132 0.000 1.053 27 V CB -0.440 31.431 31.823 0.080 0.000 0.695 27 V HN 0.241 nan 8.190 nan 0.000 0.463 28 R N 0.804 121.302 120.500 -0.003 0.000 2.134 28 R HA -0.244 4.102 4.340 0.009 0.000 0.248 28 R C -0.194 176.121 176.300 0.024 0.000 1.143 28 R CA 2.589 58.653 56.100 -0.061 0.000 0.957 28 R CB -1.454 28.599 30.300 -0.411 0.000 0.867 28 R HN 0.399 nan 8.270 nan 0.000 0.441 29 P HA -0.137 nan 4.420 nan 0.000 0.216 29 P C 0.799 178.206 177.300 0.177 0.000 1.153 29 P CA 2.132 65.264 63.100 0.053 0.000 0.858 29 P CB -0.105 31.587 31.700 -0.014 0.000 0.789 30 A N -0.727 122.226 122.820 0.222 0.000 1.930 30 A HA -0.163 4.163 4.320 0.009 0.000 0.217 30 A C 2.098 179.939 177.584 0.427 0.000 1.175 30 A CA 1.353 53.669 52.037 0.465 0.000 0.627 30 A CB -1.401 17.910 19.000 0.518 0.000 0.815 30 A HN 0.040 nan 8.150 nan 0.000 0.443 31 I N 0.036 120.770 120.570 0.273 0.000 2.202 31 I HA -0.180 3.996 4.170 0.009 0.000 0.242 31 I C 2.246 178.442 176.117 0.132 0.000 1.091 31 I CA 1.479 62.886 61.300 0.179 0.000 1.368 31 I CB -1.611 36.490 38.000 0.168 0.000 1.058 31 I HN 0.447 nan 8.210 nan 0.000 0.410 32 E N -0.391 119.905 120.200 0.159 0.000 2.204 32 E HA -0.249 4.107 4.350 0.009 0.000 0.194 32 E C 2.120 178.799 176.600 0.132 0.000 0.989 32 E CA 0.930 57.397 56.400 0.112 0.000 0.824 32 E CB -0.184 29.574 29.700 0.097 0.000 0.756 32 E HN 0.485 nan 8.360 nan 0.000 0.477 33 Y N 0.855 121.237 120.300 0.136 0.000 2.163 33 Y HA -0.214 4.342 4.550 0.009 0.000 0.288 33 Y C 2.277 178.239 175.900 0.104 0.000 1.136 33 Y CA 1.502 59.724 58.100 0.202 0.000 1.147 33 Y CB -0.172 38.569 38.460 0.468 0.000 0.987 33 Y HN 0.016 nan 8.280 nan 0.000 0.509 34 A N -0.067 122.877 122.820 0.206 0.000 1.877 34 A HA -0.183 4.143 4.320 0.009 0.000 0.216 34 A C 2.042 179.532 177.584 -0.156 0.000 1.186 34 A CA 1.745 53.671 52.037 -0.185 0.000 0.620 34 A CB -1.124 17.570 19.000 -0.511 0.000 0.822 34 A HN 0.457 nan 8.150 nan 0.000 0.443 35 L N -0.038 121.085 121.223 -0.166 0.000 2.013 35 L HA -0.173 4.172 4.340 0.009 0.000 0.212 35 L C 2.645 179.430 176.870 -0.141 0.000 1.073 35 L CA 1.864 56.549 54.840 -0.259 0.000 0.753 35 L CB -0.988 40.914 42.059 -0.262 0.000 0.890 35 L HN 0.381 nan 8.230 nan 0.000 0.432 36 R N -0.830 119.613 120.500 -0.095 0.000 2.081 36 R HA -0.114 4.231 4.340 0.009 0.000 0.235 36 R C 2.194 178.442 176.300 -0.087 0.000 1.131 36 R CA 1.577 57.624 56.100 -0.087 0.000 0.960 36 R CB -0.538 29.687 30.300 -0.125 0.000 0.856 36 R HN 0.547 nan 8.270 nan 0.000 0.436 37 S N 0.402 116.043 115.700 -0.099 0.000 2.555 37 S HA -0.052 4.423 4.470 0.009 0.000 0.230 37 S C 2.032 176.621 174.600 -0.018 0.000 0.978 37 S CA 0.852 59.023 58.200 -0.048 0.000 0.934 37 S CB -0.246 62.967 63.200 0.021 0.000 0.766 37 S HN 0.261 nan 8.310 nan 0.000 0.533 38 V N 0.271 120.164 119.914 -0.035 0.000 2.685 38 V HA 0.147 4.273 4.120 0.009 0.000 0.244 38 V C 0.978 177.082 176.094 0.018 0.000 1.054 38 V CA 0.314 62.608 62.300 -0.011 0.000 1.076 38 V CB -1.192 30.618 31.823 -0.022 0.000 0.725 38 V HN 0.625 nan 8.190 nan 0.000 0.467 39 E N 2.450 122.665 120.200 0.026 0.000 1.881 39 E HA 0.481 4.837 4.350 0.009 0.000 0.264 39 E C 0.670 177.283 176.600 0.022 0.000 1.243 39 E CA 0.404 56.832 56.400 0.046 0.000 0.965 39 E CB -0.505 29.232 29.700 0.062 0.000 1.055 39 E HN 0.920 nan 8.360 nan 0.000 0.412 48 L N 1.719 122.957 121.223 0.025 0.000 2.325 48 L HA 0.582 4.927 4.340 0.009 0.000 0.278 48 L C -2.086 174.819 176.870 0.059 0.000 1.023 48 L CA -1.527 53.358 54.840 0.076 0.000 0.811 48 L CB 0.360 42.481 42.059 0.103 0.000 1.249 48 L HN -0.272 nan 8.230 nan 0.000 0.431 49 P HA 0.029 nan 4.420 nan 0.000 0.263 49 P C -2.427 174.890 177.300 0.029 0.000 1.175 49 P CA -0.552 62.569 63.100 0.035 0.000 0.761 49 P CB -0.314 31.398 31.700 0.019 0.000 0.794 50 P HA -0.062 nan 4.420 nan 0.000 0.266 50 P C 0.907 178.219 177.300 0.021 0.000 1.193 50 P CA 1.009 64.124 63.100 0.024 0.000 0.770 50 P CB 0.332 32.044 31.700 0.019 0.000 0.836 51 G N 1.284 110.100 108.800 0.025 0.000 2.199 51 G HA2 -0.232 3.734 3.960 0.009 0.000 0.254 51 G HA3 -0.232 3.734 3.960 0.009 0.000 0.254 51 G C 0.430 175.343 174.900 0.021 0.000 0.982 51 G CA 0.335 45.448 45.100 0.022 0.000 0.632 51 G HN 0.676 nan 8.290 nan 0.000 0.529 52 T N 0.583 115.151 114.554 0.023 0.000 2.908 52 T HA 0.420 4.775 4.350 0.009 0.000 0.325 52 T C 0.513 175.236 174.700 0.038 0.000 1.092 52 T CA 1.057 63.158 62.100 0.001 0.000 1.125 52 T CB 1.038 69.909 68.868 0.004 0.000 1.016 52 T HN 0.771 nan 8.240 nan 0.000 0.550 53 R N 0.519 121.004 120.500 -0.025 0.000 2.739 53 R HA 0.579 4.925 4.340 0.009 0.000 0.271 53 R C -1.992 174.293 176.300 -0.026 0.000 1.010 53 R CA -0.696 55.446 56.100 0.070 0.000 0.897 53 R CB 1.149 31.477 30.300 0.046 0.000 1.236 53 R HN 0.487 nan 8.270 nan 0.000 0.466 54 F N 1.468 121.433 119.950 0.024 0.000 2.493 54 F HA 0.377 4.910 4.527 0.009 0.000 0.329 54 F C -0.264 175.537 175.800 0.003 0.000 1.126 54 F CA -0.651 57.358 58.000 0.016 0.000 0.937 54 F CB 2.336 41.348 39.000 0.020 0.000 1.146 54 F HN 0.205 nan 8.300 nan 0.000 0.442 55 Q N 3.602 123.477 119.800 0.125 0.000 2.360 55 Q HA 0.436 4.782 4.340 0.009 0.000 0.254 55 Q C -0.807 175.215 176.000 0.037 0.000 0.975 55 Q CA -0.421 55.420 55.803 0.063 0.000 0.912 55 Q CB 2.171 30.917 28.738 0.013 0.000 1.212 55 Q HN 0.381 nan 8.270 nan 0.000 0.452 56 V N 1.756 121.679 119.914 0.014 0.000 2.384 56 V HA 0.637 4.762 4.120 0.009 0.000 0.287 56 V C -0.183 175.778 176.094 -0.221 0.000 1.020 56 V CA -0.858 61.363 62.300 -0.132 0.000 0.850 56 V CB 1.542 33.271 31.823 -0.158 0.000 0.987 56 V HN 0.761 nan 8.190 nan 0.000 0.436 57 A N 4.823 127.466 122.820 -0.296 0.000 2.288 57 A HA 0.783 5.109 4.320 0.009 0.000 0.320 57 A C -1.188 176.155 177.584 -0.402 0.000 1.217 57 A CA -0.387 51.520 52.037 -0.218 0.000 0.840 57 A CB 0.395 19.334 19.000 -0.101 0.000 1.179 57 A HN 0.745 nan 8.150 nan 0.000 0.504 58 Y N 1.308 121.602 120.300 -0.010 0.000 2.385 58 Y HA 0.499 5.054 4.550 0.009 0.000 0.341 58 Y C 0.403 176.296 175.900 -0.011 0.000 0.965 58 Y CA -0.075 58.011 58.100 -0.022 0.000 1.180 58 Y CB 1.415 39.861 38.460 -0.024 0.000 1.139 58 Y HN 0.777 nan 8.280 nan 0.000 0.502 59 E N 2.012 122.253 120.200 0.068 0.000 2.222 59 E HA 0.198 4.554 4.350 0.009 0.000 0.267 59 E C -1.503 175.130 176.600 0.054 0.000 0.884 59 E CA -0.893 55.542 56.400 0.058 0.000 0.764 59 E CB 1.095 30.815 29.700 0.034 0.000 1.169 59 E HN 0.518 nan 8.360 nan 0.000 0.413 60 D N 1.557 121.991 120.400 0.056 0.000 2.417 60 D HA 0.024 4.669 4.640 0.009 0.000 0.250 60 D C 0.563 176.883 176.300 0.033 0.000 1.166 60 D CA 0.493 54.520 54.000 0.044 0.000 0.881 60 D CB 0.943 41.772 40.800 0.048 0.000 1.164 60 D HN 0.350 nan 8.370 nan 0.000 0.467 61 S N 2.589 118.295 115.700 0.011 0.000 2.486 61 S HA -0.012 4.464 4.470 0.009 0.000 0.220 61 S C 1.052 175.643 174.600 -0.014 0.000 1.011 61 S CA 0.533 58.729 58.200 -0.007 0.000 0.921 61 S CB -0.026 63.160 63.200 -0.023 0.000 0.785 61 S HN 0.654 nan 8.310 nan 0.000 0.517 62 D N -0.199 120.196 120.400 -0.008 0.000 3.077 62 D HA -0.264 4.382 4.640 0.009 0.000 0.217 62 D C 0.487 176.775 176.300 -0.019 0.000 1.162 62 D CA 0.780 54.787 54.000 0.012 0.000 0.943 62 D CB -2.358 38.467 40.800 0.041 0.000 1.122 62 D HN 0.903 nan 8.370 nan 0.000 0.413 63 c N -2.141 116.409 118.600 -0.085 0.000 4.274 63 c HA 0.037 4.612 4.570 0.009 0.000 0.297 63 c C 1.116 175.206 174.090 -0.001 0.000 1.446 63 c CA 1.660 57.932 56.329 -0.095 0.000 2.016 63 c CB -1.877 40.486 42.510 -0.245 0.000 1.273 63 c HN 1.040 nan 8.230 nan 0.000 0.782 64 G N -0.411 108.379 108.800 -0.016 0.000 2.896 64 G HA2 0.403 4.369 3.960 0.009 0.000 0.247 64 G HA3 0.403 4.369 3.960 0.009 0.000 0.247 64 G C 0.371 175.200 174.900 -0.118 0.000 1.187 64 G CA 0.440 45.526 45.100 -0.024 0.000 0.837 64 G HN 0.189 nan 8.290 nan 0.000 0.559 65 N N -0.248 118.320 118.700 -0.220 0.000 2.348 65 N HA -0.089 4.656 4.740 0.009 0.000 0.185 65 N C 1.964 177.004 175.510 -0.784 0.000 1.019 65 N CA 0.632 53.343 53.050 -0.564 0.000 0.880 65 N CB -0.072 37.966 38.487 -0.749 0.000 0.965 65 N HN 0.454 nan 8.380 nan 0.000 0.437 66 R N 0.949 121.260 120.500 -0.315 0.000 2.152 66 R HA -0.030 4.315 4.340 0.009 0.000 0.232 66 R C 2.026 178.302 176.300 -0.039 0.000 1.117 66 R CA 1.153 57.221 56.100 -0.055 0.000 0.981 66 R CB -0.131 30.218 30.300 0.082 0.000 0.870 66 R HN 0.184 nan 8.270 nan 0.000 0.451 67 A N 0.976 123.745 122.820 -0.086 0.000 1.859 67 A HA -0.220 4.105 4.320 0.009 0.000 0.217 67 A C 2.039 179.611 177.584 -0.020 0.000 1.198 67 A CA 1.689 53.704 52.037 -0.036 0.000 0.629 67 A CB -0.798 18.176 19.000 -0.044 0.000 0.830 67 A HN 0.423 nan 8.150 nan 0.000 0.446 68 L N -1.168 119.998 121.223 -0.096 0.000 2.046 68 L HA -0.092 4.254 4.340 0.009 0.000 0.208 68 L C 2.323 179.262 176.870 0.114 0.000 1.077 68 L CA 1.859 56.676 54.840 -0.038 0.000 0.747 68 L CB -0.565 41.420 42.059 -0.123 0.000 0.896 68 L HN 0.458 nan 8.230 nan 0.000 0.432 69 F N -0.040 119.936 119.950 0.044 0.000 2.095 69 F HA -0.290 4.242 4.527 0.008 0.000 0.298 69 F C 2.676 178.506 175.800 0.051 0.000 1.104 69 F CA 1.102 59.129 58.000 0.044 0.000 1.232 69 F CB -0.575 38.446 39.000 0.036 0.000 0.987 69 F HN 0.348 nan 8.300 nan 0.000 0.475 70 S N 0.253 116.100 115.700 0.246 0.000 2.436 70 S HA -0.106 4.369 4.470 0.009 0.000 0.228 70 S C 1.851 176.531 174.600 0.134 0.000 1.014 70 S CA 0.387 58.680 58.200 0.156 0.000 0.950 70 S CB -0.706 62.563 63.200 0.115 0.000 0.784 70 S HN 0.436 nan 8.310 nan 0.000 0.504 71 L N 1.666 122.975 121.223 0.143 0.000 2.005 71 L HA -0.055 4.291 4.340 0.009 0.000 0.207 71 L C 2.388 179.389 176.870 0.219 0.000 1.072 71 L CA 1.538 56.477 54.840 0.164 0.000 0.744 71 L CB -0.518 41.642 42.059 0.169 0.000 0.895 71 L HN 0.232 nan 8.230 nan 0.000 0.433 72 V N 0.255 120.314 119.914 0.242 0.000 2.343 72 V HA -0.292 3.833 4.120 0.009 0.000 0.247 72 V C 2.216 178.417 176.094 0.180 0.000 1.051 72 V CA 2.040 64.505 62.300 0.274 0.000 1.036 72 V CB -0.707 31.264 31.823 0.246 0.000 0.654 72 V HN 0.487 nan 8.190 nan 0.000 0.451 73 D N -0.168 120.317 120.400 0.141 0.000 2.144 73 D HA -0.124 4.521 4.640 0.009 0.000 0.199 73 D C 2.443 178.781 176.300 0.064 0.000 0.984 73 D CA 1.130 55.182 54.000 0.087 0.000 0.834 73 D CB -0.199 40.645 40.800 0.072 0.000 0.955 73 D HN 0.397 nan 8.370 nan 0.000 0.465 74 R N 0.155 120.697 120.500 0.069 0.000 2.075 74 R HA -0.045 4.300 4.340 0.009 0.000 0.232 74 R C 2.379 178.686 176.300 0.011 0.000 1.126 74 R CA 0.642 56.764 56.100 0.037 0.000 0.963 74 R CB -0.276 30.047 30.300 0.039 0.000 0.858 74 R HN 0.075 nan 8.270 nan 0.000 0.435 75 V N 0.866 120.790 119.914 0.016 0.000 2.427 75 V HA -0.177 3.948 4.120 0.009 0.000 0.248 75 V C 2.359 178.420 176.094 -0.055 0.000 1.051 75 V CA 1.825 64.083 62.300 -0.070 0.000 1.048 75 V CB -0.545 31.175 31.823 -0.172 0.000 0.666 75 V HN 0.388 nan 8.190 nan 0.000 0.456 76 A N 0.127 122.952 122.820 0.008 0.000 1.898 76 A HA -0.054 4.271 4.320 0.009 0.000 0.216 76 A C 2.437 180.019 177.584 -0.005 0.000 1.181 76 A CA 1.899 53.943 52.037 0.011 0.000 0.620 76 A CB -0.714 18.311 19.000 0.042 0.000 0.819 76 A HN 0.532 nan 8.150 nan 0.000 0.442 77 A N 0.096 122.915 122.820 -0.000 0.000 1.858 77 A HA 0.161 4.487 4.320 0.009 0.000 0.216 77 A C 2.351 179.924 177.584 -0.019 0.000 1.190 77 A CA 1.948 53.981 52.037 -0.006 0.000 0.617 77 A CB -1.103 17.898 19.000 0.001 0.000 0.827 77 A HN 1.195 nan 8.150 nan 0.000 0.443 78 A N -1.109 121.693 122.820 -0.030 0.000 2.277 78 A HA 0.094 4.420 4.320 0.009 0.000 0.208 78 A C 0.947 178.498 177.584 -0.055 0.000 1.202 78 A CA 0.759 52.770 52.037 -0.044 0.000 0.762 78 A CB -0.498 18.467 19.000 -0.057 0.000 0.770 78 A HN 0.499 nan 8.150 nan 0.000 0.487 79 R N -2.746 117.726 120.500 -0.048 0.000 3.641 79 R HA -0.243 4.103 4.340 0.009 0.000 0.286 79 R C 0.999 177.253 176.300 -0.077 0.000 1.153 79 R CA 1.044 57.115 56.100 -0.049 0.000 0.775 79 R CB -2.757 27.520 30.300 -0.039 0.000 1.215 79 R HN 1.724 nan 8.270 nan 0.000 0.474 80 G N -1.992 106.738 108.800 -0.116 0.000 2.253 80 G HA2 -0.186 3.780 3.960 0.009 0.000 0.209 80 G HA3 -0.186 3.780 3.960 0.009 0.000 0.209 80 G C 0.301 175.061 174.900 -0.232 0.000 0.997 80 G CA 0.220 45.209 45.100 -0.185 0.000 0.640 80 G HN 0.996 nan 8.290 nan 0.000 0.496 81 A N 0.713 123.434 122.820 -0.165 0.000 2.488 81 A HA 0.609 4.934 4.320 0.009 0.000 0.249 81 A C 0.468 177.941 177.584 -0.185 0.000 1.083 81 A CA 0.817 52.763 52.037 -0.151 0.000 0.768 81 A CB 0.229 19.172 19.000 -0.096 0.000 1.017 81 A HN 0.481 nan 8.150 nan 0.000 0.496 82 K N 2.944 123.233 120.400 -0.185 0.000 2.281 82 K HA 0.568 4.893 4.320 0.009 0.000 0.242 82 K C -2.627 173.926 176.600 -0.077 0.000 0.971 82 K CA -1.860 54.325 56.287 -0.169 0.000 0.834 82 K CB 1.553 33.910 32.500 -0.239 0.000 1.181 82 K HN 0.558 nan 8.250 nan 0.000 0.435 83 P HA 0.051 nan 4.420 nan 0.000 0.274 83 P C -0.688 176.607 177.300 -0.009 0.000 1.237 83 P CA -0.100 62.986 63.100 -0.024 0.000 0.793 83 P CB 0.736 32.429 31.700 -0.012 0.000 0.977 84 D N -0.024 120.364 120.400 -0.019 0.000 2.333 84 D HA 0.090 4.735 4.640 0.009 0.000 0.208 84 D C 0.447 176.736 176.300 -0.018 0.000 0.984 84 D CA 0.790 54.797 54.000 0.011 0.000 0.873 84 D CB 0.547 41.362 40.800 0.025 0.000 0.935 84 D HN 0.183 nan 8.370 nan 0.000 0.521 85 L N 0.982 122.147 121.223 -0.097 0.000 2.526 85 L HA 0.394 4.739 4.340 0.009 0.000 0.263 85 L C -1.899 174.910 176.870 -0.102 0.000 0.943 85 L CA -0.465 54.265 54.840 -0.183 0.000 0.859 85 L CB 2.486 44.200 42.059 -0.575 0.000 1.313 85 L HN -0.257 nan 8.230 nan 0.000 0.406 86 I N 4.948 125.495 120.570 -0.038 0.000 2.406 86 I HA 0.360 4.535 4.170 0.009 0.000 0.290 86 I C -1.024 175.094 176.117 0.002 0.000 0.999 86 I CA -0.833 60.461 61.300 -0.011 0.000 1.124 86 I CB 2.058 40.083 38.000 0.042 0.000 1.289 86 I HN 0.341 nan 8.210 nan 0.000 0.441 87 L N 5.575 126.787 121.223 -0.019 0.000 2.298 87 L HA 0.790 5.135 4.340 0.009 0.000 0.284 87 L C 0.447 177.335 176.870 0.029 0.000 1.013 87 L CA 0.161 55.027 54.840 0.043 0.000 0.824 87 L CB 0.753 42.785 42.059 -0.045 0.000 1.221 87 L HN 0.867 nan 8.230 nan 0.000 0.418 88 G N 4.802 113.703 108.800 0.167 0.000 2.728 88 G HA2 -0.127 3.838 3.960 0.009 0.000 0.294 88 G HA3 -0.127 3.838 3.960 0.009 0.000 0.294 88 G C -2.976 171.931 174.900 0.012 0.000 1.342 88 G CA -1.103 44.066 45.100 0.116 0.000 0.866 88 G HN 0.409 nan 8.290 nan 0.000 0.534 89 P HA 0.409 nan 4.420 nan 0.000 0.273 89 P C 0.962 178.184 177.300 -0.131 0.000 1.250 89 P CA -0.177 62.887 63.100 -0.061 0.000 0.793 89 P CB 0.856 32.513 31.700 -0.073 0.000 1.011 90 V N -0.529 119.240 119.914 -0.242 0.000 2.521 90 V HA -0.037 4.089 4.120 0.009 0.000 0.239 90 V C 0.828 176.630 176.094 -0.486 0.000 1.053 90 V CA 0.890 62.886 62.300 -0.507 0.000 1.073 90 V CB -0.139 30.937 31.823 -1.245 0.000 0.746 90 V HN 0.575 nan 8.190 nan 0.000 0.476 91 c N 2.376 120.744 118.600 -0.387 0.000 2.563 91 c HA -0.016 4.559 4.570 0.009 0.000 0.411 91 c C 2.177 176.172 174.090 -0.158 0.000 1.386 91 c CA -0.316 55.906 56.329 -0.179 0.000 1.703 91 c CB -0.248 42.238 42.510 -0.039 0.000 2.596 91 c HN 0.542 nan 8.230 nan 0.000 0.605 92 E N 1.857 121.952 120.200 -0.176 0.000 2.049 92 E HA -0.193 4.162 4.350 0.009 0.000 0.198 92 E C 1.561 178.078 176.600 -0.138 0.000 1.007 92 E CA 1.922 58.160 56.400 -0.271 0.000 0.809 92 E CB -0.381 28.901 29.700 -0.696 0.000 0.749 92 E HN 0.884 nan 8.360 nan 0.000 0.450 93 Y N 0.431 120.752 120.300 0.035 0.000 2.509 93 Y HA 0.011 4.565 4.550 0.007 0.000 0.293 93 Y C 2.228 178.142 175.900 0.024 0.000 1.133 93 Y CA 0.681 58.815 58.100 0.058 0.000 1.283 93 Y CB -0.424 38.081 38.460 0.076 0.000 1.001 93 Y HN 0.060 nan 8.280 nan 0.000 0.555 94 A N -0.678 122.213 122.820 0.118 0.000 1.984 94 A HA 0.206 4.532 4.320 0.009 0.000 0.214 94 A C 2.332 179.927 177.584 0.018 0.000 1.173 94 A CA 0.978 53.036 52.037 0.035 0.000 0.673 94 A CB -0.733 18.260 19.000 -0.011 0.000 0.830 94 A HN 0.293 nan 8.150 nan 0.000 0.453 95 A N 0.020 122.840 122.820 -0.001 0.000 1.970 95 A HA 0.324 4.649 4.320 0.009 0.000 0.216 95 A C 2.403 180.062 177.584 0.126 0.000 1.170 95 A CA 1.536 53.551 52.037 -0.036 0.000 0.645 95 A CB -0.836 18.000 19.000 -0.273 0.000 0.816 95 A HN 0.882 nan 8.150 nan 0.000 0.447 96 A N 0.998 123.993 122.820 0.292 0.000 1.859 96 A HA -0.127 4.199 4.320 0.009 0.000 0.217 96 A C 0.499 178.263 177.584 0.300 0.000 1.198 96 A CA 2.001 54.274 52.037 0.394 0.000 0.629 96 A CB -1.696 17.454 19.000 0.249 0.000 0.830 96 A HN 0.498 nan 8.150 nan 0.000 0.446 97 P HA -0.087 nan 4.420 nan 0.000 0.216 97 P C 1.619 178.940 177.300 0.035 0.000 1.153 97 P CA 1.582 64.724 63.100 0.070 0.000 0.848 97 P CB -0.279 31.430 31.700 0.014 0.000 0.787 98 V N 0.962 120.902 119.914 0.042 0.000 2.343 98 V HA -0.219 3.907 4.120 0.009 0.000 0.247 98 V C 2.891 179.019 176.094 0.057 0.000 1.051 98 V CA 2.226 64.540 62.300 0.024 0.000 1.036 98 V CB -1.710 30.128 31.823 0.025 0.000 0.654 98 V HN 0.108 nan 8.190 nan 0.000 0.451 99 A N -0.086 122.818 122.820 0.140 0.000 1.930 99 A HA -0.193 4.132 4.320 0.009 0.000 0.217 99 A C 2.378 180.096 177.584 0.223 0.000 1.175 99 A CA 1.580 53.754 52.037 0.230 0.000 0.627 99 A CB -0.437 18.788 19.000 0.375 0.000 0.815 99 A HN 0.514 nan 8.150 nan 0.000 0.443 100 R N -0.731 119.874 120.500 0.174 0.000 2.092 100 R HA 0.038 4.383 4.340 0.009 0.000 0.231 100 R C 1.960 178.190 176.300 -0.117 0.000 1.119 100 R CA 1.221 57.330 56.100 0.015 0.000 0.970 100 R CB -0.406 29.877 30.300 -0.028 0.000 0.864 100 R HN 0.481 nan 8.270 nan 0.000 0.440 101 L N -0.000 121.101 121.223 -0.203 0.000 2.072 101 L HA -0.049 4.296 4.340 0.009 0.000 0.205 101 L C 2.650 179.291 176.870 -0.382 0.000 1.079 101 L CA 0.898 55.432 54.840 -0.510 0.000 0.752 101 L CB -0.478 41.158 42.059 -0.705 0.000 0.906 101 L HN 0.202 nan 8.230 nan 0.000 0.436 102 A N -0.839 121.918 122.820 -0.105 0.000 1.940 102 A HA -0.265 4.060 4.320 0.009 0.000 0.219 102 A C 2.535 180.075 177.584 -0.074 0.000 1.176 102 A CA 2.243 54.307 52.037 0.045 0.000 0.631 102 A CB -0.707 18.363 19.000 0.116 0.000 0.814 102 A HN 0.390 nan 8.150 nan 0.000 0.446 103 S N -1.306 114.333 115.700 -0.102 0.000 2.345 103 S HA -0.231 4.244 4.470 0.009 0.000 0.220 103 S C 2.014 176.455 174.600 -0.265 0.000 1.031 103 S CA 1.660 59.696 58.200 -0.274 0.000 0.996 103 S CB -0.562 62.654 63.200 0.026 0.000 0.882 103 S HN 0.814 nan 8.310 nan 0.000 0.445 104 H N -0.888 118.037 119.070 -0.241 0.000 2.426 104 H HA -0.087 4.475 4.556 0.009 0.000 0.298 104 H C 1.175 176.485 175.328 -0.029 0.000 1.107 104 H CA 2.210 58.142 56.048 -0.193 0.000 1.298 104 H CB -0.207 29.356 29.762 -0.331 0.000 1.377 104 H HN 0.489 nan 8.280 nan 0.000 0.519 105 W N 0.438 121.655 121.300 -0.138 0.000 3.278 105 W HA 0.247 4.912 4.660 0.009 0.000 0.308 105 W C 0.458 176.868 176.519 -0.181 0.000 1.253 105 W CA 0.475 57.722 57.345 -0.163 0.000 1.759 105 W CB -0.328 29.111 29.460 -0.035 0.000 1.093 105 W HN 0.275 nan 8.180 nan 0.000 0.648 106 D N 0.258 120.576 120.400 -0.137 0.000 2.870 106 D HA -0.181 4.465 4.640 0.009 0.000 0.228 106 D C -0.392 175.950 176.300 0.070 0.000 1.147 106 D CA 0.646 54.538 54.000 -0.180 0.000 0.757 106 D CB -1.251 39.571 40.800 0.038 0.000 1.091 106 D HN 0.053 nan 8.370 nan 0.000 0.429 107 L N 0.366 121.641 121.223 0.088 0.000 2.289 107 L HA 0.509 4.854 4.340 0.009 0.000 0.285 107 L C -1.794 175.226 176.870 0.250 0.000 1.049 107 L CA -1.806 53.145 54.840 0.185 0.000 0.804 107 L CB 1.318 43.500 42.059 0.205 0.000 1.195 107 L HN -0.091 nan 8.230 nan 0.000 0.428 108 P HA 0.139 nan 4.420 nan 0.000 0.276 108 P C -1.038 176.371 177.300 0.181 0.000 1.230 108 P CA -0.336 62.911 63.100 0.245 0.000 0.776 108 P CB 1.518 33.364 31.700 0.243 0.000 0.888 109 M N 4.118 123.832 119.600 0.190 0.000 2.151 109 M HA 0.364 4.849 4.480 0.009 0.000 0.290 109 M C -2.005 174.371 176.300 0.127 0.000 0.965 109 M CA -0.981 54.401 55.300 0.137 0.000 0.930 109 M CB 1.114 33.794 32.600 0.132 0.000 1.560 109 M HN 0.092 nan 8.290 nan 0.000 0.438 110 L N 3.197 124.487 121.223 0.111 0.000 2.334 110 L HA 0.767 5.112 4.340 0.009 0.000 0.276 110 L C -0.422 176.508 176.870 0.100 0.000 1.014 110 L CA -0.097 54.806 54.840 0.104 0.000 0.815 110 L CB 2.083 44.223 42.059 0.134 0.000 1.268 110 L HN 0.757 nan 8.230 nan 0.000 0.428 111 S N 0.858 116.553 115.700 -0.008 0.000 2.537 111 S HA 0.765 5.240 4.470 0.009 0.000 0.270 111 S C -0.157 174.252 174.600 -0.319 0.000 1.142 111 S CA 0.067 58.228 58.200 -0.066 0.000 0.870 111 S CB 1.664 64.805 63.200 -0.099 0.000 1.112 111 S HN 0.713 nan 8.310 nan 0.000 0.466 112 A N 2.447 124.896 122.820 -0.619 0.000 2.415 112 A HA 0.661 4.987 4.320 0.009 0.000 0.248 112 A C 0.907 178.294 177.584 -0.327 0.000 1.299 112 A CA 0.552 52.230 52.037 -0.600 0.000 0.899 112 A CB -0.813 17.631 19.000 -0.927 0.000 0.997 112 A HN 1.119 nan 8.150 nan 0.000 0.506 113 G N -2.720 105.906 108.800 -0.290 0.000 3.291 113 G HA2 0.535 4.501 3.960 0.009 0.000 0.173 113 G HA3 0.535 4.501 3.960 0.009 0.000 0.173 113 G C 0.539 175.192 174.900 -0.412 0.000 1.099 113 G CA 0.021 44.949 45.100 -0.287 0.000 0.794 113 G HN 1.455 nan 8.290 nan 0.000 0.651 114 A N -1.247 121.274 122.820 -0.498 0.000 2.687 114 A HA -0.124 4.201 4.320 0.009 0.000 0.299 114 A C 1.391 178.605 177.584 -0.617 0.000 1.497 114 A CA 1.076 52.628 52.037 -0.808 0.000 0.751 114 A CB -1.551 16.718 19.000 -1.218 0.000 1.048 114 A HN 0.886 nan 8.150 nan 0.000 0.464 115 L N -0.860 120.111 121.223 -0.420 0.000 2.376 115 L HA 0.179 4.524 4.340 0.009 0.000 0.219 115 L C 2.035 178.778 176.870 -0.211 0.000 1.133 115 L CA 1.578 56.136 54.840 -0.470 0.000 0.816 115 L CB -1.447 40.038 42.059 -0.957 0.000 0.933 115 L HN 0.868 nan 8.230 nan 0.000 0.449 116 A N -0.780 122.046 122.820 0.010 0.000 2.492 116 A HA 0.329 4.655 4.320 0.009 0.000 0.236 116 A C 1.781 179.431 177.584 0.110 0.000 1.078 116 A CA 0.567 52.678 52.037 0.122 0.000 0.773 116 A CB 0.066 18.903 19.000 -0.272 0.000 1.023 116 A HN 0.352 nan 8.150 nan 0.000 0.504 117 A N 1.830 124.703 122.820 0.089 0.000 1.892 117 A HA 0.011 4.336 4.320 0.009 0.000 0.218 117 A C 2.357 179.871 177.584 -0.117 0.000 1.188 117 A CA 2.442 54.476 52.037 -0.005 0.000 0.631 117 A CB -1.516 17.499 19.000 0.026 0.000 0.822 117 A HN 1.693 nan 8.150 nan 0.000 0.447 118 G N -1.345 107.376 108.800 -0.131 0.000 2.517 118 G HA2 -0.240 3.725 3.960 0.009 0.000 0.222 118 G HA3 -0.240 3.725 3.960 0.009 0.000 0.222 118 G C 1.200 175.910 174.900 -0.317 0.000 1.109 118 G CA 1.084 46.074 45.100 -0.184 0.000 0.746 118 G HN 0.515 nan 8.290 nan 0.000 0.576 119 F N -0.009 119.761 119.950 -0.299 0.000 2.802 119 F HA 0.135 4.666 4.527 0.008 0.000 0.300 119 F C 2.644 178.291 175.800 -0.254 0.000 1.168 119 F CA 0.569 58.315 58.000 -0.423 0.000 1.433 119 F CB 0.097 38.806 39.000 -0.484 0.000 1.115 119 F HN 0.132 nan 8.300 nan 0.000 0.582 120 Q N -0.344 119.329 119.800 -0.212 0.000 2.119 120 Q HA -0.122 4.223 4.340 0.009 0.000 0.201 120 Q C 0.431 176.282 176.000 -0.248 0.000 0.972 120 Q CA 0.980 56.595 55.803 -0.313 0.000 0.847 120 Q CB -0.051 28.395 28.738 -0.487 0.000 0.903 120 Q HN 0.315 nan 8.270 nan 0.000 0.433 121 H N 0.657 119.794 119.070 0.112 0.000 3.157 121 H HA 0.108 4.670 4.556 0.009 0.000 0.260 121 H C -0.056 175.406 175.328 0.224 0.000 1.232 121 H CA 0.397 56.527 56.048 0.137 0.000 1.488 121 H CB 0.290 30.123 29.762 0.118 0.000 1.548 121 H HN 0.201 nan 8.280 nan 0.000 0.487 122 K N 1.488 122.046 120.400 0.262 0.000 2.399 122 K HA 0.047 4.372 4.320 0.009 0.000 0.204 122 K C 0.478 177.237 176.600 0.266 0.000 1.023 122 K CA -0.186 56.283 56.287 0.303 0.000 1.127 122 K CB 0.883 33.570 32.500 0.311 0.000 0.856 122 K HN 0.344 nan 8.250 nan 0.000 0.514 123 D N 0.747 121.268 120.400 0.203 0.000 2.219 123 D HA -0.092 4.553 4.640 0.009 0.000 0.205 123 D C 1.367 177.738 176.300 0.118 0.000 0.970 123 D CA 1.271 55.362 54.000 0.152 0.000 0.851 123 D CB 0.544 41.412 40.800 0.113 0.000 0.943 123 D HN 0.082 nan 8.370 nan 0.000 0.488 124 S N -1.039 114.717 115.700 0.092 0.000 4.163 124 S HA -0.014 4.462 4.470 0.009 0.000 0.164 124 S C 1.452 176.052 174.600 0.001 0.000 0.896 124 S CA 0.037 58.264 58.200 0.045 0.000 1.125 124 S CB -0.140 63.061 63.200 0.002 0.000 1.698 124 S HN 0.013 nan 8.310 nan 0.000 0.817 125 E N -0.196 119.919 120.200 -0.142 0.000 2.136 125 E HA -0.218 4.137 4.350 0.009 0.000 0.208 125 E C 0.011 176.379 176.600 -0.387 0.000 1.035 125 E CA 1.922 58.092 56.400 -0.383 0.000 0.838 125 E CB -0.200 29.073 29.700 -0.712 0.000 0.748 125 E HN 0.719 nan 8.360 nan 0.000 0.459 126 Y N -0.174 120.225 120.300 0.166 0.000 2.722 126 Y HA 0.203 4.758 4.550 0.010 0.000 0.314 126 Y C 1.538 177.600 175.900 0.269 0.000 1.008 126 Y CA -0.226 58.005 58.100 0.218 0.000 1.294 126 Y CB 0.658 39.265 38.460 0.246 0.000 1.231 126 Y HN 0.091 nan 8.280 nan 0.000 0.558 127 S N -1.583 114.347 115.700 0.382 0.000 2.402 127 S HA -0.191 4.285 4.470 0.009 0.000 0.229 127 S C 0.808 175.611 174.600 0.338 0.000 1.021 127 S CA 1.170 59.599 58.200 0.382 0.000 0.974 127 S CB -0.372 63.011 63.200 0.304 0.000 0.800 127 S HN 0.526 nan 8.310 nan 0.000 0.484 128 H N 0.639 119.843 119.070 0.224 0.000 2.567 128 H HA 0.550 5.112 4.556 0.009 0.000 0.294 128 H C -0.443 175.023 175.328 0.229 0.000 1.050 128 H CA -0.532 55.628 56.048 0.187 0.000 1.168 128 H CB -0.140 29.702 29.762 0.134 0.000 1.422 128 H HN 0.299 nan 8.280 nan 0.000 0.562 129 L N 0.861 122.309 121.223 0.374 0.000 2.296 129 L HA 0.452 4.797 4.340 0.009 0.000 0.286 129 L C -0.399 176.633 176.870 0.269 0.000 1.023 129 L CA -0.171 54.826 54.840 0.261 0.000 0.812 129 L CB 1.504 43.673 42.059 0.183 0.000 1.223 129 L HN -0.100 nan 8.230 nan 0.000 0.421 130 T N 5.558 120.233 114.554 0.202 0.000 2.815 130 T HA 0.480 4.835 4.350 0.009 0.000 0.289 130 T C -0.210 174.486 174.700 -0.007 0.000 1.000 130 T CA -0.471 61.726 62.100 0.162 0.000 0.958 130 T CB 0.687 69.728 68.868 0.288 0.000 0.944 130 T HN 0.484 nan 8.240 nan 0.000 0.442 131 R N 2.589 123.017 120.500 -0.119 0.000 2.196 131 R HA 0.351 4.696 4.340 0.009 0.000 0.340 131 R C 0.572 176.780 176.300 -0.152 0.000 1.043 131 R CA -0.363 55.628 56.100 -0.182 0.000 0.883 131 R CB 0.901 31.051 30.300 -0.250 0.000 1.078 131 R HN 0.393 nan 8.270 nan 0.000 0.462 132 V N 1.878 121.706 119.914 -0.144 0.000 3.649 132 V HA 0.098 4.223 4.120 0.009 0.000 0.275 132 V C 0.695 176.690 176.094 -0.166 0.000 1.281 132 V CA 0.555 62.794 62.300 -0.102 0.000 1.143 132 V CB -0.010 31.780 31.823 -0.054 0.000 0.892 132 V HN 0.755 nan 8.190 nan 0.000 0.441 133 A N 0.427 123.108 122.820 -0.233 0.000 2.356 133 A HA 0.810 5.135 4.320 0.009 0.000 0.323 133 A C -2.921 174.536 177.584 -0.210 0.000 1.119 133 A CA -1.985 49.899 52.037 -0.255 0.000 0.790 133 A CB 1.000 19.779 19.000 -0.368 0.000 1.273 133 A HN 0.131 nan 8.150 nan 0.000 0.452 134 P HA 0.320 nan 4.420 nan 0.000 0.271 134 P C -0.119 177.115 177.300 -0.109 0.000 1.233 134 P CA 0.303 63.335 63.100 -0.114 0.000 0.764 134 P CB 0.802 32.434 31.700 -0.113 0.000 0.825 135 A N 3.573 126.312 122.820 -0.135 0.000 2.406 135 A HA 0.091 4.416 4.320 0.009 0.000 0.243 135 A C 0.799 178.335 177.584 -0.081 0.000 1.082 135 A CA 0.027 51.945 52.037 -0.198 0.000 0.786 135 A CB -0.357 18.546 19.000 -0.161 0.000 1.029 135 A HN 0.620 nan 8.150 nan 0.000 0.495 136 Y N 1.202 121.509 120.300 0.013 0.000 2.151 136 Y HA -0.273 4.282 4.550 0.008 0.000 0.284 136 Y C 2.704 178.559 175.900 -0.076 0.000 1.166 136 Y CA 1.498 59.584 58.100 -0.022 0.000 1.163 136 Y CB -0.314 38.128 38.460 -0.030 0.000 0.974 136 Y HN 0.719 nan 8.280 nan 0.000 0.511 137 A N 0.312 123.182 122.820 0.083 0.000 1.986 137 A HA -0.217 4.108 4.320 0.009 0.000 0.220 137 A C 2.154 179.733 177.584 -0.008 0.000 1.171 137 A CA 1.616 53.653 52.037 -0.001 0.000 0.640 137 A CB -0.360 18.626 19.000 -0.024 0.000 0.811 137 A HN 0.245 nan 8.150 nan 0.000 0.451 138 K N -0.950 119.473 120.400 0.039 0.000 2.062 138 K HA -0.038 4.287 4.320 0.009 0.000 0.205 138 K C 1.994 178.616 176.600 0.036 0.000 1.051 138 K CA 1.180 57.538 56.287 0.118 0.000 0.941 138 K CB -0.542 32.088 32.500 0.217 0.000 0.719 138 K HN 0.545 nan 8.250 nan 0.000 0.440 139 M N 0.844 120.395 119.600 -0.081 0.000 2.279 139 M HA -0.071 4.415 4.480 0.009 0.000 0.264 139 M C 1.748 177.746 176.300 -0.503 0.000 1.062 139 M CA 1.485 56.376 55.300 -0.682 0.000 1.099 139 M CB -0.809 31.562 32.600 -0.380 0.000 1.394 139 M HN 0.129 nan 8.290 nan 0.000 0.426 140 G N -0.365 108.274 108.800 -0.269 0.000 2.484 140 G HA2 -0.164 3.801 3.960 0.009 0.000 0.218 140 G HA3 -0.164 3.801 3.960 0.009 0.000 0.218 140 G C 1.356 176.137 174.900 -0.198 0.000 1.130 140 G CA 0.353 45.296 45.100 -0.262 0.000 0.784 140 G HN 0.581 nan 8.290 nan 0.000 0.543 141 E N -0.486 119.609 120.200 -0.175 0.000 2.158 141 E HA 0.020 4.375 4.350 0.009 0.000 0.191 141 E C 2.350 178.704 176.600 -0.410 0.000 0.982 141 E CA 0.253 56.569 56.400 -0.141 0.000 0.823 141 E CB -0.126 29.590 29.700 0.027 0.000 0.766 141 E HN 0.299 nan 8.360 nan 0.000 0.468 142 M N 0.642 119.849 119.600 -0.656 0.000 2.067 142 M HA -0.169 4.317 4.480 0.009 0.000 0.260 142 M C 1.923 177.796 176.300 -0.710 0.000 1.069 142 M CA 1.619 56.233 55.300 -1.143 0.000 1.117 142 M CB -0.221 31.830 32.600 -0.915 0.000 1.334 142 M HN 0.130 nan 8.290 nan 0.000 0.407 143 M N 0.296 119.607 119.600 -0.483 0.000 2.149 143 M HA -0.206 4.279 4.480 0.009 0.000 0.261 143 M C 2.322 178.532 176.300 -0.150 0.000 1.064 143 M CA 1.329 56.453 55.300 -0.292 0.000 1.102 143 M CB -1.684 30.741 32.600 -0.291 0.000 1.369 143 M HN 0.415 nan 8.290 nan 0.000 0.408 144 L N -0.089 121.058 121.223 -0.128 0.000 2.046 144 L HA -0.174 4.171 4.340 0.009 0.000 0.208 144 L C 2.430 179.204 176.870 -0.159 0.000 1.077 144 L CA 1.586 56.316 54.840 -0.184 0.000 0.747 144 L CB -0.447 41.534 42.059 -0.129 0.000 0.896 144 L HN 0.273 nan 8.230 nan 0.000 0.432 145 A N -0.242 122.441 122.820 -0.228 0.000 1.898 145 A HA -0.231 4.094 4.320 0.009 0.000 0.216 145 A C 2.113 179.559 177.584 -0.231 0.000 1.181 145 A CA 1.481 53.428 52.037 -0.149 0.000 0.620 145 A CB -0.718 18.206 19.000 -0.128 0.000 0.819 145 A HN 0.425 nan 8.150 nan 0.000 0.442 146 L N -1.499 119.447 121.223 -0.462 0.000 2.012 146 L HA -0.130 4.215 4.340 0.009 0.000 0.210 146 L C 2.215 178.967 176.870 -0.198 0.000 1.073 146 L CA 1.985 56.461 54.840 -0.606 0.000 0.748 146 L CB -0.708 41.007 42.059 -0.573 0.000 0.891 146 L HN 0.353 nan 8.230 nan 0.000 0.431 147 F N 0.030 119.790 119.950 -0.318 0.000 2.102 147 F HA -0.158 4.374 4.527 0.008 0.000 0.298 147 F C 2.651 178.321 175.800 -0.216 0.000 1.105 147 F CA 1.481 59.347 58.000 -0.223 0.000 1.239 147 F CB -0.558 38.324 39.000 -0.196 0.000 0.991 147 F HN 0.037 nan 8.300 nan 0.000 0.474 148 R N -1.143 119.360 120.500 0.005 0.000 2.148 148 R HA -0.180 4.165 4.340 0.009 0.000 0.227 148 R C 2.245 178.457 176.300 -0.145 0.000 1.103 148 R CA 1.185 57.272 56.100 -0.022 0.000 0.983 148 R CB -0.759 29.549 30.300 0.014 0.000 0.874 148 R HN 0.403 nan 8.270 nan 0.000 0.451 149 H N 0.114 119.027 119.070 -0.262 0.000 2.423 149 H HA -0.084 4.478 4.556 0.009 0.000 0.297 149 H C 0.787 175.630 175.328 -0.809 0.000 1.075 149 H CA 1.468 57.293 56.048 -0.372 0.000 1.342 149 H CB 0.266 29.946 29.762 -0.137 0.000 1.395 149 H HN 0.277 nan 8.280 nan 0.000 0.530 150 H N -0.789 117.793 119.070 -0.813 0.000 2.539 150 H HA 0.121 4.682 4.556 0.009 0.000 0.269 150 H C -0.075 174.646 175.328 -1.011 0.000 0.980 150 H CA 0.647 56.000 56.048 -1.159 0.000 1.152 150 H CB -0.021 28.479 29.762 -2.103 0.000 1.407 150 H HN 0.549 nan 8.280 nan 0.000 0.564 151 H N -3.033 115.855 119.070 -0.303 0.000 2.899 151 H HA -0.178 4.383 4.556 0.009 0.000 0.282 151 H C -0.592 174.752 175.328 0.026 0.000 1.198 151 H CA 0.237 56.213 56.048 -0.120 0.000 1.140 151 H CB -1.641 28.064 29.762 -0.096 0.000 1.317 151 H HN 0.338 nan 8.280 nan 0.000 0.375 152 W N 0.899 122.163 121.300 -0.060 0.000 2.251 152 W HA 0.436 5.101 4.660 0.009 0.000 0.329 152 W C 1.081 177.620 176.519 0.032 0.000 1.234 152 W CA -0.155 57.117 57.345 -0.122 0.000 1.228 152 W CB 0.776 29.920 29.460 -0.527 0.000 1.135 152 W HN 0.211 nan 8.180 nan 0.000 0.576 153 S N 0.626 116.493 115.700 0.278 0.000 2.847 153 S HA 0.394 4.870 4.470 0.009 0.000 0.254 153 S C 0.113 174.818 174.600 0.176 0.000 1.039 153 S CA -0.568 57.740 58.200 0.181 0.000 1.113 153 S CB 0.530 63.789 63.200 0.099 0.000 1.092 153 S HN 0.471 nan 8.310 nan 0.000 0.620 154 R N 0.454 121.094 120.500 0.233 0.000 2.771 154 R HA 0.881 5.226 4.340 0.009 0.000 0.274 154 R C -1.420 175.070 176.300 0.317 0.000 0.987 154 R CA -0.422 55.820 56.100 0.236 0.000 0.908 154 R CB 2.253 32.613 30.300 0.100 0.000 1.213 154 R HN 0.293 nan 8.270 nan 0.000 0.468 155 A N 0.820 123.834 122.820 0.323 0.000 2.589 155 A HA 0.761 5.086 4.320 0.009 0.000 0.296 155 A C -1.668 176.029 177.584 0.188 0.000 1.062 155 A CA -0.648 51.562 52.037 0.288 0.000 0.686 155 A CB 1.856 21.105 19.000 0.415 0.000 1.282 155 A HN 0.719 nan 8.150 nan 0.000 0.404 156 A N 1.452 124.346 122.820 0.125 0.000 2.292 156 A HA 0.708 5.033 4.320 0.009 0.000 0.319 156 A C -0.656 176.988 177.584 0.100 0.000 1.206 156 A CA -0.348 51.752 52.037 0.105 0.000 0.835 156 A CB 0.183 19.224 19.000 0.069 0.000 1.164 156 A HN 0.863 nan 8.150 nan 0.000 0.505 157 L N 3.583 124.873 121.223 0.112 0.000 2.276 157 L HA 0.452 4.797 4.340 0.009 0.000 0.286 157 L C -0.937 176.070 176.870 0.227 0.000 1.024 157 L CA -0.677 54.238 54.840 0.124 0.000 0.826 157 L CB 1.298 43.404 42.059 0.077 0.000 1.211 157 L HN 0.391 nan 8.230 nan 0.000 0.422 158 V N 4.534 124.595 119.914 0.245 0.000 2.378 158 V HA 0.495 4.621 4.120 0.009 0.000 0.288 158 V C -0.769 175.498 176.094 0.287 0.000 1.016 158 V CA -0.588 61.892 62.300 0.300 0.000 0.840 158 V CB 1.201 33.229 31.823 0.341 0.000 0.994 158 V HN 0.626 nan 8.190 nan 0.000 0.431 159 Y N 1.948 122.264 120.300 0.026 0.000 2.597 159 Y HA 0.772 5.327 4.550 0.008 0.000 0.340 159 Y C -0.285 175.187 175.900 -0.712 0.000 1.097 159 Y CA -1.219 56.748 58.100 -0.221 0.000 1.037 159 Y CB 1.695 40.044 38.460 -0.183 0.000 1.305 159 Y HN 0.417 nan 8.280 nan 0.000 0.463 160 S N 1.547 116.889 115.700 -0.596 0.000 2.513 160 S HA 0.322 4.798 4.470 0.009 0.000 0.276 160 S C -1.164 173.308 174.600 -0.213 0.000 1.254 160 S CA -0.362 57.358 58.200 -0.800 0.000 1.053 160 S CB 0.432 63.355 63.200 -0.461 0.000 0.958 160 S HN 0.733 nan 8.310 nan 0.000 0.491 161 D N 3.042 123.307 120.400 -0.226 0.000 2.462 161 D HA 0.315 4.961 4.640 0.009 0.000 0.245 161 D C 0.288 176.549 176.300 -0.064 0.000 1.122 161 D CA -0.475 53.498 54.000 -0.044 0.000 0.864 161 D CB 1.423 42.213 40.800 -0.016 0.000 1.098 161 D HN 0.499 nan 8.370 nan 0.000 0.541 162 D N 2.212 122.604 120.400 -0.013 0.000 2.117 162 D HA -0.123 4.522 4.640 0.009 0.000 0.197 162 D C 0.792 177.088 176.300 -0.006 0.000 0.987 162 D CA 0.847 54.855 54.000 0.013 0.000 0.829 162 D CB 0.289 41.132 40.800 0.072 0.000 0.961 162 D HN 0.437 nan 8.370 nan 0.000 0.460 163 K N -1.963 118.417 120.400 -0.033 0.000 3.467 163 K HA -0.186 4.140 4.320 0.009 0.000 0.309 163 K C 0.276 176.866 176.600 -0.017 0.000 1.350 163 K CA 0.399 56.649 56.287 -0.062 0.000 0.934 163 K CB -1.429 31.030 32.500 -0.068 0.000 1.312 163 K HN 0.193 nan 8.250 nan 0.000 0.461 164 L N -0.210 121.048 121.223 0.059 0.000 3.660 164 L HA 0.240 4.585 4.340 0.009 0.000 0.198 164 L C 2.146 179.176 176.870 0.267 0.000 1.268 164 L CA 0.693 55.593 54.840 0.100 0.000 1.618 164 L CB -0.693 41.422 42.059 0.093 0.000 1.863 164 L HN 0.047 nan 8.230 nan 0.000 0.860 165 E N 0.017 120.387 120.200 0.282 0.000 2.076 165 E HA 0.003 4.358 4.350 0.009 0.000 0.190 165 E C -0.181 176.677 176.600 0.430 0.000 0.979 165 E CA 0.336 56.962 56.400 0.376 0.000 0.807 165 E CB 0.198 30.089 29.700 0.318 0.000 0.761 165 E HN 0.174 nan 8.360 nan 0.000 0.454 166 R N 0.473 121.151 120.500 0.297 0.000 3.336 166 R HA -0.192 4.153 4.340 0.009 0.000 0.260 166 R C 0.179 176.674 176.300 0.326 0.000 1.032 166 R CA 0.249 56.477 56.100 0.214 0.000 0.693 166 R CB -2.052 28.272 30.300 0.040 0.000 1.134 166 R HN 0.219 nan 8.270 nan 0.000 0.433 167 N N 0.163 119.053 118.700 0.316 0.000 2.120 167 N HA -0.108 4.637 4.740 0.009 0.000 0.188 167 N C 1.535 177.120 175.510 0.125 0.000 1.024 167 N CA 1.603 54.852 53.050 0.332 0.000 0.852 167 N CB -0.217 38.472 38.487 0.336 0.000 1.003 167 N HN 0.423 nan 8.380 nan 0.000 0.424 168 c N 0.303 118.938 118.600 0.058 0.000 2.446 168 c HA -0.037 4.538 4.570 0.009 0.000 0.279 168 c C 2.546 176.469 174.090 -0.279 0.000 1.366 168 c CA -0.279 56.003 56.329 -0.078 0.000 1.763 168 c CB -1.288 41.229 42.510 0.012 0.000 1.929 168 c HN 0.482 nan 8.230 nan 0.000 0.509 169 Y N 0.488 120.566 120.300 -0.370 0.000 2.145 169 Y HA -0.166 4.389 4.550 0.008 0.000 0.286 169 Y C 1.960 177.445 175.900 -0.691 0.000 1.145 169 Y CA 1.813 59.489 58.100 -0.706 0.000 1.148 169 Y CB -0.636 37.494 38.460 -0.551 0.000 0.981 169 Y HN 0.270 nan 8.280 nan 0.000 0.507 170 F N 0.356 120.092 119.950 -0.357 0.000 2.234 170 F HA -0.158 4.373 4.527 0.007 0.000 0.299 170 F C 2.472 177.789 175.800 -0.805 0.000 1.087 170 F CA 1.757 59.497 58.000 -0.433 0.000 1.340 170 F CB -1.143 37.835 39.000 -0.036 0.000 1.031 170 F HN 0.026 nan 8.300 nan 0.000 0.500 171 T N 0.152 114.163 114.554 -0.905 0.000 2.674 171 T HA -0.152 4.203 4.350 0.009 0.000 0.265 171 T C 1.917 176.223 174.700 -0.657 0.000 1.039 171 T CA 1.111 62.493 62.100 -1.197 0.000 1.150 171 T CB -0.485 67.954 68.868 -0.714 0.000 0.864 171 T HN -0.009 nan 8.240 nan 0.000 0.427 172 L N 1.226 122.084 121.223 -0.608 0.000 2.465 172 L HA 0.109 4.454 4.340 0.009 0.000 0.224 172 L C 2.351 178.897 176.870 -0.541 0.000 1.145 172 L CA 1.197 55.711 54.840 -0.542 0.000 0.834 172 L CB -0.742 40.987 42.059 -0.551 0.000 0.944 172 L HN 0.392 nan 8.230 nan 0.000 0.451 173 E N -0.721 119.105 120.200 -0.622 0.000 2.152 173 E HA -0.148 4.207 4.350 0.009 0.000 0.192 173 E C 2.192 178.645 176.600 -0.246 0.000 0.983 173 E CA 0.975 57.091 56.400 -0.473 0.000 0.818 173 E CB -0.216 29.150 29.700 -0.557 0.000 0.758 173 E HN 0.420 nan 8.360 nan 0.000 0.467 174 G N 0.653 109.315 108.800 -0.230 0.000 2.422 174 G HA2 -0.218 3.747 3.960 0.009 0.000 0.218 174 G HA3 -0.218 3.747 3.960 0.009 0.000 0.218 174 G C 1.605 176.378 174.900 -0.213 0.000 1.146 174 G CA 0.930 45.957 45.100 -0.122 0.000 0.769 174 G HN 0.238 nan 8.290 nan 0.000 0.547 175 V N 0.106 119.811 119.914 -0.349 0.000 2.407 175 V HA -0.096 4.029 4.120 0.009 0.000 0.245 175 V C 2.349 178.098 176.094 -0.575 0.000 1.041 175 V CA 2.043 63.999 62.300 -0.574 0.000 1.040 175 V CB -0.503 30.853 31.823 -0.779 0.000 0.671 175 V HN 0.581 nan 8.190 nan 0.000 0.455 176 H N 0.618 119.409 119.070 -0.465 0.000 2.353 176 H HA -0.142 4.420 4.556 0.009 0.000 0.300 176 H C 2.260 177.488 175.328 -0.167 0.000 1.090 176 H CA 1.920 57.781 56.048 -0.312 0.000 1.327 176 H CB 0.139 29.737 29.762 -0.273 0.000 1.383 176 H HN 0.333 nan 8.280 nan 0.000 0.508 177 E N -0.060 120.032 120.200 -0.180 0.000 2.110 177 E HA -0.109 4.246 4.350 0.009 0.000 0.193 177 E C 2.553 179.079 176.600 -0.124 0.000 0.988 177 E CA 1.049 57.368 56.400 -0.136 0.000 0.804 177 E CB -0.374 29.298 29.700 -0.047 0.000 0.745 177 E HN 0.388 nan 8.360 nan 0.000 0.458 178 V N 0.751 120.608 119.914 -0.094 0.000 2.283 178 V HA -0.174 3.951 4.120 0.009 0.000 0.243 178 V C 2.183 178.332 176.094 0.091 0.000 1.039 178 V CA 1.380 63.680 62.300 0.000 0.000 1.016 178 V CB -0.643 31.194 31.823 0.023 0.000 0.650 178 V HN 0.186 nan 8.190 nan 0.000 0.449 179 F N -0.431 119.360 119.950 -0.265 0.000 2.154 179 F HA -0.268 4.265 4.527 0.010 0.000 0.301 179 F C 2.837 178.494 175.800 -0.238 0.000 1.087 179 F CA 1.166 59.010 58.000 -0.260 0.000 1.274 179 F CB -0.219 38.602 39.000 -0.297 0.000 1.009 179 F HN 0.180 nan 8.300 nan 0.000 0.485 180 Q N 0.583 120.302 119.800 -0.135 0.000 2.002 180 Q HA -0.216 4.129 4.340 0.009 0.000 0.204 180 Q C 2.162 178.108 176.000 -0.089 0.000 0.988 180 Q CA 1.457 57.149 55.803 -0.185 0.000 0.843 180 Q CB -0.655 27.897 28.738 -0.311 0.000 0.908 180 Q HN 0.407 nan 8.270 nan 0.000 0.420 181 E N 0.514 120.672 120.200 -0.069 0.000 2.097 181 E HA -0.189 4.166 4.350 0.009 0.000 0.196 181 E C 1.821 178.400 176.600 -0.035 0.000 1.000 181 E CA 0.927 57.305 56.400 -0.037 0.000 0.804 181 E CB 0.065 29.752 29.700 -0.021 0.000 0.740 181 E HN 0.317 nan 8.360 nan 0.000 0.454 182 E N -1.010 119.162 120.200 -0.047 0.000 2.274 182 E HA -0.065 4.290 4.350 0.009 0.000 0.194 182 E C 1.503 178.066 176.600 -0.062 0.000 0.996 182 E CA 0.937 57.301 56.400 -0.061 0.000 0.840 182 E CB 0.270 29.908 29.700 -0.103 0.000 0.772 182 E HN 0.446 nan 8.360 nan 0.000 0.491 183 G N 0.020 108.785 108.800 -0.058 0.000 2.238 183 G HA2 -0.208 3.757 3.960 0.009 0.000 0.217 183 G HA3 -0.208 3.757 3.960 0.009 0.000 0.217 183 G C 0.319 175.201 174.900 -0.030 0.000 0.996 183 G CA -0.003 45.076 45.100 -0.035 0.000 0.632 183 G HN 0.145 nan 8.290 nan 0.000 0.503 184 L N 2.404 123.573 121.223 -0.090 0.000 2.525 184 L HA 0.145 4.491 4.340 0.009 0.000 0.278 184 L C 1.205 178.104 176.870 0.050 0.000 1.218 184 L CA 0.153 54.943 54.840 -0.083 0.000 0.878 184 L CB 0.177 41.997 42.059 -0.398 0.000 1.127 184 L HN 0.383 nan 8.230 nan 0.000 0.492 185 H N 3.452 122.538 119.070 0.028 0.000 2.629 185 H HA 0.282 4.843 4.556 0.009 0.000 0.357 185 H C -0.668 174.729 175.328 0.115 0.000 1.121 185 H CA -0.031 56.054 56.048 0.062 0.000 1.406 185 H CB 1.237 31.028 29.762 0.049 0.000 1.456 185 H HN 0.701 nan 8.280 nan 0.000 0.579 186 T N 1.364 115.663 114.554 -0.426 0.000 2.993 186 T HA 0.403 4.758 4.350 0.009 0.000 0.312 186 T C -0.839 173.757 174.700 -0.173 0.000 1.115 186 T CA -1.046 60.996 62.100 -0.096 0.000 1.027 186 T CB 1.213 70.118 68.868 0.062 0.000 1.116 186 T HN 0.430 nan 8.240 nan 0.000 0.464 187 S N 1.957 117.690 115.700 0.055 0.000 2.525 187 S HA 0.739 5.215 4.470 0.009 0.000 0.290 187 S C -0.501 174.154 174.600 0.093 0.000 1.152 187 S CA -0.702 57.555 58.200 0.095 0.000 1.072 187 S CB 0.359 63.656 63.200 0.161 0.000 1.027 187 S HN 0.643 nan 8.310 nan 0.000 0.500 188 I N 2.809 123.432 120.570 0.089 0.000 2.509 188 I HA 0.470 4.645 4.170 0.009 0.000 0.293 188 I C -0.947 175.256 176.117 0.142 0.000 1.020 188 I CA -0.583 60.782 61.300 0.108 0.000 1.088 188 I CB 1.335 39.364 38.000 0.048 0.000 1.267 188 I HN 0.646 nan 8.210 nan 0.000 0.430 189 Y N 5.431 125.710 120.300 -0.035 0.000 2.330 189 Y HA 0.667 5.221 4.550 0.007 0.000 0.324 189 Y C -0.745 174.977 175.900 -0.297 0.000 1.093 189 Y CA -0.604 57.441 58.100 -0.092 0.000 1.103 189 Y CB 1.678 40.130 38.460 -0.013 0.000 1.183 189 Y HN 0.678 nan 8.280 nan 0.000 0.433 190 S N 5.437 120.538 115.700 -0.998 0.000 2.600 190 S HA 0.928 5.403 4.470 0.009 0.000 0.300 190 S C -1.187 172.978 174.600 -0.725 0.000 1.087 190 S CA -0.565 56.976 58.200 -1.097 0.000 0.965 190 S CB 2.121 64.612 63.200 -1.182 0.000 1.089 190 S HN 0.770 nan 8.310 nan 0.000 0.496 191 F N -1.216 118.402 119.950 -0.553 0.000 2.662 191 F HA 0.685 5.214 4.527 0.005 0.000 0.312 191 F C -1.263 174.441 175.800 -0.160 0.000 1.113 191 F CA -1.127 56.687 58.000 -0.309 0.000 0.951 191 F CB 0.862 39.748 39.000 -0.190 0.000 1.344 191 F HN 0.525 nan 8.300 nan 0.000 0.462 192 D N 1.824 122.251 120.400 0.046 0.000 2.359 192 D HA 0.116 4.762 4.640 0.009 0.000 0.230 192 D C 0.689 177.083 176.300 0.156 0.000 1.118 192 D CA -0.046 53.958 54.000 0.005 0.000 0.844 192 D CB 1.385 42.192 40.800 0.010 0.000 1.059 192 D HN 0.910 nan 8.370 nan 0.000 0.493 193 E N 1.592 121.871 120.200 0.131 0.000 2.347 193 E HA -0.159 4.196 4.350 0.009 0.000 0.196 193 E C 1.147 177.832 176.600 0.142 0.000 1.008 193 E CA 0.907 57.456 56.400 0.248 0.000 0.852 193 E CB -0.018 29.819 29.700 0.229 0.000 0.783 193 E HN 0.458 nan 8.360 nan 0.000 0.505 194 T N -0.811 113.797 114.554 0.090 0.000 2.809 194 T HA -0.029 4.326 4.350 0.009 0.000 0.260 194 T C 1.117 175.854 174.700 0.062 0.000 1.039 194 T CA 0.364 62.504 62.100 0.066 0.000 1.141 194 T CB -0.156 68.740 68.868 0.048 0.000 0.869 194 T HN -0.009 nan 8.240 nan 0.000 0.437 195 K N 1.630 122.066 120.400 0.060 0.000 2.159 195 K HA 0.081 4.407 4.320 0.009 0.000 0.242 195 K C 0.131 176.765 176.600 0.056 0.000 1.043 195 K CA -0.357 55.959 56.287 0.049 0.000 0.856 195 K CB -0.006 32.519 32.500 0.041 0.000 1.072 195 K HN 0.264 nan 8.250 nan 0.000 0.514 196 D N 1.663 122.088 120.400 0.042 0.000 2.479 196 D HA -0.057 4.588 4.640 0.009 0.000 0.257 196 D C -0.323 176.000 176.300 0.038 0.000 1.230 196 D CA 0.377 54.398 54.000 0.035 0.000 0.912 196 D CB 0.231 41.046 40.800 0.024 0.000 1.130 196 D HN 0.221 nan 8.370 nan 0.000 0.515 197 L N 3.369 124.614 121.223 0.036 0.000 2.439 197 L HA 0.056 4.401 4.340 0.009 0.000 0.269 197 L C 0.632 177.491 176.870 -0.019 0.000 1.179 197 L CA 0.204 55.053 54.840 0.015 0.000 0.828 197 L CB 0.587 42.654 42.059 0.013 0.000 1.106 197 L HN 0.392 nan 8.230 nan 0.000 0.467 198 D N 2.281 122.645 120.400 -0.061 0.000 2.468 198 D HA 0.208 4.854 4.640 0.009 0.000 0.272 198 D C 0.700 176.927 176.300 -0.121 0.000 1.221 198 D CA -0.338 53.625 54.000 -0.063 0.000 0.860 198 D CB 0.484 41.265 40.800 -0.031 0.000 1.190 198 D HN 0.339 nan 8.370 nan 0.000 0.509 199 L N 1.003 122.151 121.223 -0.125 0.000 2.549 199 L HA 0.001 4.347 4.340 0.009 0.000 0.230 199 L C 1.889 178.674 176.870 -0.142 0.000 1.162 199 L CA 0.623 55.368 54.840 -0.159 0.000 0.834 199 L CB -0.105 41.885 42.059 -0.115 0.000 0.947 199 L HN 0.319 nan 8.230 nan 0.000 0.452 200 E N 0.622 120.762 120.200 -0.099 0.000 2.112 200 E HA -0.206 4.149 4.350 0.009 0.000 0.190 200 E C 1.760 178.276 176.600 -0.140 0.000 0.979 200 E CA 0.995 57.342 56.400 -0.089 0.000 0.814 200 E CB 0.089 29.772 29.700 -0.030 0.000 0.762 200 E HN 0.290 nan 8.360 nan 0.000 0.460 201 D N -0.427 119.900 120.400 -0.122 0.000 2.183 201 D HA -0.089 4.557 4.640 0.009 0.000 0.203 201 D C 1.791 177.927 176.300 -0.274 0.000 0.969 201 D CA 0.672 54.592 54.000 -0.134 0.000 0.842 201 D CB 0.024 40.805 40.800 -0.031 0.000 0.957 201 D HN 0.162 nan 8.370 nan 0.000 0.484 202 I N 0.492 120.894 120.570 -0.280 0.000 2.076 202 I HA -0.254 3.921 4.170 0.009 0.000 0.237 202 I C 2.481 178.354 176.117 -0.407 0.000 1.059 202 I CA 0.887 61.944 61.300 -0.405 0.000 1.317 202 I CB -1.253 36.546 38.000 -0.334 0.000 1.037 202 I HN -0.009 nan 8.210 nan 0.000 0.398 203 V N 0.912 120.634 119.914 -0.319 0.000 2.469 203 V HA -0.269 3.856 4.120 0.009 0.000 0.251 203 V C 2.674 178.558 176.094 -0.350 0.000 1.064 203 V CA 1.740 63.841 62.300 -0.333 0.000 1.066 203 V CB -0.925 30.650 31.823 -0.413 0.000 0.667 203 V HN 0.382 nan 8.190 nan 0.000 0.461 204 R N 0.066 120.369 120.500 -0.328 0.000 2.075 204 R HA -0.093 4.252 4.340 0.009 0.000 0.232 204 R C 2.344 178.508 176.300 -0.227 0.000 1.126 204 R CA 1.459 57.410 56.100 -0.249 0.000 0.963 204 R CB -0.359 29.828 30.300 -0.188 0.000 0.858 204 R HN 0.566 nan 8.270 nan 0.000 0.435 205 N N 0.695 119.200 118.700 -0.324 0.000 2.120 205 N HA -0.142 4.604 4.740 0.009 0.000 0.188 205 N C 1.838 177.212 175.510 -0.226 0.000 1.024 205 N CA 1.117 53.972 53.050 -0.326 0.000 0.852 205 N CB -0.081 37.998 38.487 -0.680 0.000 1.003 205 N HN 0.128 nan 8.380 nan 0.000 0.424 206 I N 2.370 122.790 120.570 -0.251 0.000 2.052 206 I HA -0.329 3.846 4.170 0.009 0.000 0.235 206 I C 2.525 178.615 176.117 -0.045 0.000 1.046 206 I CA 1.569 62.782 61.300 -0.145 0.000 1.308 206 I CB -1.453 36.438 38.000 -0.183 0.000 1.031 206 I HN 0.333 nan 8.210 nan 0.000 0.395 207 Q N 1.195 120.943 119.800 -0.086 0.000 2.297 207 Q HA -0.121 4.224 4.340 0.009 0.000 0.208 207 Q C 2.022 178.067 176.000 0.074 0.000 0.981 207 Q CA 1.707 57.565 55.803 0.092 0.000 0.876 207 Q CB -0.477 28.264 28.738 0.005 0.000 0.921 207 Q HN 0.516 nan 8.270 nan 0.000 0.446 208 A N 1.216 124.031 122.820 -0.007 0.000 2.021 208 A HA -0.057 4.269 4.320 0.009 0.000 0.216 208 A C 2.108 179.693 177.584 0.001 0.000 1.163 208 A CA 1.080 53.110 52.037 -0.011 0.000 0.676 208 A CB -0.133 18.845 19.000 -0.038 0.000 0.818 208 A HN 0.532 nan 8.150 nan 0.000 0.453 209 S N -1.049 114.656 115.700 0.009 0.000 2.650 209 S HA 0.313 4.789 4.470 0.009 0.000 0.182 209 S C 0.393 174.999 174.600 0.009 0.000 0.832 209 S CA 0.167 58.381 58.200 0.023 0.000 0.860 209 S CB -0.167 63.064 63.200 0.050 0.000 0.818 209 S HN 0.224 nan 8.310 nan 0.000 0.600 210 E N -0.214 119.997 120.200 0.018 0.000 2.244 210 E HA 0.568 4.923 4.350 0.009 0.000 0.266 210 E C 0.498 177.040 176.600 -0.095 0.000 0.914 210 E CA -0.733 55.645 56.400 -0.037 0.000 0.794 210 E CB 1.280 30.985 29.700 0.008 0.000 1.210 210 E HN 0.131 nan 8.360 nan 0.000 0.414 211 R N 0.565 120.906 120.500 -0.266 0.000 2.236 211 R HA 0.130 4.476 4.340 0.009 0.000 0.208 211 R C -0.058 175.974 176.300 -0.447 0.000 1.036 211 R CA 0.279 56.069 56.100 -0.516 0.000 1.001 211 R CB -0.014 29.940 30.300 -0.576 0.000 0.896 211 R HN 0.188 nan 8.270 nan 0.000 0.464 212 V N 1.905 121.588 119.914 -0.386 0.000 2.384 212 V HA 0.274 4.399 4.120 0.009 0.000 0.287 212 V C -0.148 175.856 176.094 -0.150 0.000 1.020 212 V CA -0.719 61.330 62.300 -0.419 0.000 0.850 212 V CB 2.146 33.530 31.823 -0.731 0.000 0.987 212 V HN -0.237 nan 8.190 nan 0.000 0.436 213 V N 6.508 126.343 119.914 -0.133 0.000 2.448 213 V HA 0.535 4.661 4.120 0.009 0.000 0.295 213 V C -0.229 175.972 176.094 0.178 0.000 1.025 213 V CA -0.499 61.791 62.300 -0.016 0.000 0.859 213 V CB 1.944 33.660 31.823 -0.178 0.000 0.988 213 V HN 0.668 nan 8.190 nan 0.000 0.431 214 I N 5.880 126.548 120.570 0.163 0.000 2.355 214 I HA 0.516 4.691 4.170 0.009 0.000 0.288 214 I C -0.218 175.985 176.117 0.143 0.000 0.999 214 I CA -0.134 61.262 61.300 0.161 0.000 1.163 214 I CB 1.392 39.394 38.000 0.003 0.000 1.316 214 I HN 0.500 nan 8.210 nan 0.000 0.454 215 M N 5.698 125.404 119.600 0.177 0.000 2.724 215 M HA 0.602 5.087 4.480 0.009 0.000 0.310 215 M C -0.890 175.487 176.300 0.128 0.000 1.217 215 M CA -0.698 54.709 55.300 0.178 0.000 0.894 215 M CB 2.668 35.396 32.600 0.213 0.000 1.719 215 M HN 0.560 nan 8.290 nan 0.000 0.479 216 c N 1.857 120.537 118.600 0.134 0.000 2.817 216 c HA 0.932 5.507 4.570 0.009 0.000 0.385 216 c C -1.208 172.941 174.090 0.099 0.000 1.050 216 c CA 0.112 56.493 56.329 0.088 0.000 1.245 216 c CB 0.056 42.572 42.510 0.010 0.000 1.706 216 c HN 1.104 nan 8.230 nan 0.000 0.488 217 A N 3.607 126.495 122.820 0.114 0.000 2.438 217 A HA 0.848 5.173 4.320 0.009 0.000 0.301 217 A C -0.231 177.433 177.584 0.133 0.000 1.101 217 A CA 0.235 52.343 52.037 0.117 0.000 0.621 217 A CB 0.178 19.287 19.000 0.181 0.000 1.350 217 A HN 2.180 nan 8.150 nan 0.000 0.496 218 S N 0.349 116.130 115.700 0.135 0.000 2.566 218 S HA 0.255 4.731 4.470 0.009 0.000 0.280 218 S C 1.091 175.773 174.600 0.135 0.000 1.343 218 S CA 0.437 58.715 58.200 0.131 0.000 1.036 218 S CB 0.643 63.913 63.200 0.118 0.000 0.866 218 S HN 1.286 nan 8.310 nan 0.000 0.526 219 S N 1.644 117.425 115.700 0.134 0.000 2.383 219 S HA -0.138 4.338 4.470 0.009 0.000 0.229 219 S C 1.219 175.909 174.600 0.149 0.000 1.030 219 S CA 1.605 59.892 58.200 0.145 0.000 1.002 219 S CB -0.645 62.639 63.200 0.140 0.000 0.829 219 S HN 0.826 nan 8.310 nan 0.000 0.467 220 D N 1.167 121.642 120.400 0.125 0.000 2.084 220 D HA -0.034 4.612 4.640 0.009 0.000 0.196 220 D C 2.202 178.572 176.300 0.115 0.000 0.985 220 D CA 1.319 55.389 54.000 0.116 0.000 0.826 220 D CB -0.790 40.066 40.800 0.092 0.000 0.978 220 D HN 0.251 nan 8.370 nan 0.000 0.456 221 T N 0.650 115.277 114.554 0.122 0.000 2.699 221 T HA -0.160 4.196 4.350 0.009 0.000 0.268 221 T C 1.939 176.709 174.700 0.117 0.000 1.036 221 T CA 0.733 62.912 62.100 0.133 0.000 1.147 221 T CB -0.293 68.694 68.868 0.199 0.000 0.862 221 T HN 0.032 nan 8.240 nan 0.000 0.446 222 I N 0.795 121.439 120.570 0.123 0.000 2.208 222 I HA -0.113 4.062 4.170 0.009 0.000 0.245 222 I C 2.506 178.635 176.117 0.020 0.000 1.097 222 I CA 1.229 62.573 61.300 0.072 0.000 1.363 222 I CB -0.460 37.576 38.000 0.061 0.000 1.051 222 I HN 0.118 nan 8.210 nan 0.000 0.413 223 R N 0.176 120.745 120.500 0.114 0.000 2.083 223 R HA -0.190 4.155 4.340 0.009 0.000 0.237 223 R C 2.375 178.719 176.300 0.074 0.000 1.137 223 R CA 2.078 58.296 56.100 0.197 0.000 0.951 223 R CB -0.201 30.252 30.300 0.255 0.000 0.851 223 R HN 0.318 nan 8.270 nan 0.000 0.434 224 S N 0.692 116.414 115.700 0.037 0.000 2.356 224 S HA -0.132 4.343 4.470 0.009 0.000 0.223 224 S C 1.938 176.503 174.600 -0.059 0.000 1.032 224 S CA 1.498 59.687 58.200 -0.018 0.000 1.005 224 S CB -0.268 62.925 63.200 -0.010 0.000 0.867 224 S HN 0.314 nan 8.310 nan 0.000 0.449 225 I N 1.427 121.957 120.570 -0.066 0.000 2.208 225 I HA -0.212 3.963 4.170 0.009 0.000 0.245 225 I C 2.283 178.293 176.117 -0.179 0.000 1.097 225 I CA 1.023 62.255 61.300 -0.113 0.000 1.363 225 I CB -0.357 37.597 38.000 -0.077 0.000 1.051 225 I HN 0.282 nan 8.210 nan 0.000 0.413 226 M N -0.047 119.421 119.600 -0.220 0.000 2.296 226 M HA -0.111 4.375 4.480 0.009 0.000 0.265 226 M C 2.332 178.524 176.300 -0.180 0.000 1.064 226 M CA 1.591 56.689 55.300 -0.337 0.000 1.109 226 M CB -0.923 31.423 32.600 -0.424 0.000 1.396 226 M HN 0.275 nan 8.290 nan 0.000 0.430 227 L N -0.984 120.184 121.223 -0.091 0.000 2.005 227 L HA -0.146 4.199 4.340 0.009 0.000 0.207 227 L C 2.464 179.334 176.870 -0.000 0.000 1.072 227 L CA 0.764 55.577 54.840 -0.045 0.000 0.744 227 L CB -0.869 41.130 42.059 -0.100 0.000 0.895 227 L HN 0.026 nan 8.230 nan 0.000 0.433 228 V N 0.313 120.212 119.914 -0.026 0.000 2.469 228 V HA -0.291 3.834 4.120 0.009 0.000 0.251 228 V C 2.743 178.896 176.094 0.098 0.000 1.064 228 V CA 1.764 64.093 62.300 0.048 0.000 1.066 228 V CB -0.962 30.857 31.823 -0.006 0.000 0.667 228 V HN 0.477 nan 8.190 nan 0.000 0.461 229 A N -0.444 122.346 122.820 -0.050 0.000 1.898 229 A HA -0.271 4.054 4.320 0.009 0.000 0.216 229 A C 2.122 179.709 177.584 0.006 0.000 1.181 229 A CA 2.146 54.127 52.037 -0.094 0.000 0.620 229 A CB -0.782 18.034 19.000 -0.306 0.000 0.819 229 A HN 0.706 nan 8.150 nan 0.000 0.442 230 H N -0.311 118.694 119.070 -0.108 0.000 2.321 230 H HA -0.044 4.518 4.556 0.009 0.000 0.300 230 H C 2.128 177.440 175.328 -0.026 0.000 1.087 230 H CA 1.823 57.827 56.048 -0.073 0.000 1.319 230 H CB -0.137 29.570 29.762 -0.092 0.000 1.379 230 H HN 0.325 nan 8.280 nan 0.000 0.501 231 R N -0.353 120.157 120.500 0.016 0.000 2.341 231 R HA -0.116 4.230 4.340 0.009 0.000 0.213 231 R C 0.587 176.784 176.300 -0.172 0.000 1.082 231 R CA 1.105 57.153 56.100 -0.086 0.000 1.017 231 R CB -0.230 30.049 30.300 -0.036 0.000 0.860 231 R HN 0.610 nan 8.270 nan 0.000 0.473 232 H N -1.643 117.368 119.070 -0.099 0.000 2.755 232 H HA 0.129 4.689 4.556 0.008 0.000 0.273 232 H C 0.799 176.082 175.328 -0.075 0.000 1.055 232 H CA 0.654 56.653 56.048 -0.082 0.000 1.191 232 H CB 1.140 30.851 29.762 -0.084 0.000 1.536 232 H HN 0.465 nan 8.280 nan 0.000 0.529 233 G N 1.642 110.429 108.800 -0.022 0.000 2.148 233 G HA2 -0.319 3.646 3.960 0.009 0.000 0.254 233 G HA3 -0.319 3.646 3.960 0.009 0.000 0.254 233 G C 1.047 175.984 174.900 0.061 0.000 0.981 233 G CA 0.577 45.662 45.100 -0.025 0.000 0.670 233 G HN 0.345 nan 8.290 nan 0.000 0.528 234 M N 0.878 120.521 119.600 0.072 0.000 2.618 234 M HA 0.127 4.612 4.480 0.009 0.000 0.240 234 M C 2.301 178.765 176.300 0.272 0.000 1.123 234 M CA 1.605 56.987 55.300 0.138 0.000 1.060 234 M CB 0.111 32.611 32.600 -0.168 0.000 1.535 234 M HN 0.426 nan 8.290 nan 0.000 0.507 235 T N -4.464 110.191 114.554 0.167 0.000 3.040 235 T HA 0.149 4.504 4.350 0.009 0.000 0.250 235 T C 1.567 176.359 174.700 0.153 0.000 1.058 235 T CA 0.156 62.361 62.100 0.174 0.000 0.988 235 T CB -0.050 68.908 68.868 0.150 0.000 0.993 235 T HN 0.140 nan 8.240 nan 0.000 0.519 236 S N 1.289 117.063 115.700 0.123 0.000 2.469 236 S HA 0.279 4.754 4.470 0.009 0.000 0.238 236 S C 1.751 176.407 174.600 0.092 0.000 0.998 236 S CA 0.965 59.217 58.200 0.087 0.000 0.957 236 S CB -0.406 62.829 63.200 0.058 0.000 0.764 236 S HN 1.031 nan 8.310 nan 0.000 0.514 237 G N 0.374 109.250 108.800 0.127 0.000 2.276 237 G HA2 -0.101 3.864 3.960 0.009 0.000 0.177 237 G HA3 -0.101 3.864 3.960 0.009 0.000 0.177 237 G C 0.183 175.130 174.900 0.078 0.000 1.017 237 G CA 0.054 45.217 45.100 0.104 0.000 0.750 237 G HN 0.341 nan 8.290 nan 0.000 0.506 238 D N -0.459 120.009 120.400 0.113 0.000 2.333 238 D HA 0.186 4.832 4.640 0.009 0.000 0.208 238 D C 0.016 176.179 176.300 -0.228 0.000 0.984 238 D CA 0.855 54.846 54.000 -0.016 0.000 0.873 238 D CB 0.433 41.269 40.800 0.061 0.000 0.935 238 D HN 0.444 nan 8.370 nan 0.000 0.521 239 Y N -0.459 119.819 120.300 -0.037 0.000 2.536 239 Y HA 0.544 5.100 4.550 0.010 0.000 0.347 239 Y C -0.176 175.620 175.900 -0.174 0.000 1.000 239 Y CA -1.384 56.586 58.100 -0.216 0.000 1.051 239 Y CB 2.018 40.240 38.460 -0.396 0.000 1.259 239 Y HN -0.284 nan 8.280 nan 0.000 0.468 240 A N 3.128 125.822 122.820 -0.210 0.000 2.431 240 A HA 0.675 5.000 4.320 0.009 0.000 0.318 240 A C -1.532 175.971 177.584 -0.135 0.000 1.330 240 A CA -0.452 51.521 52.037 -0.107 0.000 0.804 240 A CB -0.579 18.321 19.000 -0.167 0.000 1.135 240 A HN 0.532 nan 8.150 nan 0.000 0.483 241 F N 1.232 121.122 119.950 -0.099 0.000 2.384 241 F HA 0.695 5.229 4.527 0.011 0.000 0.338 241 F C -0.066 175.547 175.800 -0.311 0.000 1.103 241 F CA -0.155 57.798 58.000 -0.077 0.000 1.157 241 F CB 0.946 39.877 39.000 -0.115 0.000 1.167 241 F HN 0.440 nan 8.300 nan 0.000 0.529 242 F N 1.651 121.706 119.950 0.175 0.000 2.576 242 F HA 0.452 4.985 4.527 0.009 0.000 0.313 242 F C -0.394 175.461 175.800 0.093 0.000 1.078 242 F CA -1.061 57.009 58.000 0.115 0.000 0.921 242 F CB 1.967 41.030 39.000 0.106 0.000 1.232 242 F HN 0.478 nan 8.300 nan 0.000 0.459 243 N N 1.231 120.061 118.700 0.217 0.000 2.329 243 N HA 0.577 5.322 4.740 0.009 0.000 0.282 243 N C -1.858 173.723 175.510 0.119 0.000 1.198 243 N CA -0.535 52.601 53.050 0.143 0.000 0.790 243 N CB 2.244 40.786 38.487 0.091 0.000 1.579 243 N HN 0.368 nan 8.380 nan 0.000 0.475 244 I N 0.486 121.103 120.570 0.078 0.000 2.355 244 I HA 0.274 4.449 4.170 0.009 0.000 0.288 244 I C -0.126 176.023 176.117 0.053 0.000 0.999 244 I CA -0.093 61.233 61.300 0.044 0.000 1.163 244 I CB 1.200 39.191 38.000 -0.015 0.000 1.316 244 I HN 0.490 nan 8.210 nan 0.000 0.454 245 E N 6.738 126.969 120.200 0.051 0.000 3.108 245 E HA 0.255 4.610 4.350 0.009 0.000 0.228 245 E C 0.557 177.146 176.600 -0.018 0.000 1.176 245 E CA -0.039 56.397 56.400 0.059 0.000 0.881 245 E CB 0.916 30.683 29.700 0.112 0.000 1.354 245 E HN 0.584 nan 8.360 nan 0.000 0.400 246 L N 0.319 121.417 121.223 -0.208 0.000 2.291 246 L HA -0.030 4.316 4.340 0.009 0.000 0.214 246 L C 1.143 177.649 176.870 -0.606 0.000 1.120 246 L CA 1.212 55.754 54.840 -0.496 0.000 0.799 246 L CB -0.125 41.391 42.059 -0.904 0.000 0.925 246 L HN 0.398 nan 8.230 nan 0.000 0.446 247 F N -2.292 117.780 119.950 0.203 0.000 2.724 247 F HA 0.199 4.729 4.527 0.006 0.000 0.306 247 F C 1.260 177.189 175.800 0.214 0.000 1.100 247 F CA -0.195 57.934 58.000 0.215 0.000 1.255 247 F CB 0.070 39.286 39.000 0.360 0.000 1.072 247 F HN -0.030 nan 8.300 nan 0.000 0.589 248 N N 0.052 118.934 118.700 0.304 0.000 2.622 248 N HA 0.012 4.758 4.740 0.009 0.000 0.304 248 N C -0.559 175.068 175.510 0.194 0.000 1.844 248 N CA 0.224 53.421 53.050 0.245 0.000 0.886 248 N CB 0.534 39.161 38.487 0.233 0.000 1.366 248 N HN -0.126 nan 8.380 nan 0.000 0.491 249 S N 0.288 116.105 115.700 0.194 0.000 3.940 249 S HA 0.200 4.676 4.470 0.009 0.000 0.210 249 S C 0.795 175.557 174.600 0.270 0.000 1.419 249 S CA -0.314 58.018 58.200 0.219 0.000 0.912 249 S CB -0.611 62.708 63.200 0.198 0.000 1.489 249 S HN 0.344 nan 8.310 nan 0.000 0.469 250 S N 1.084 116.893 115.700 0.181 0.000 2.733 250 S HA 0.179 4.654 4.470 0.009 0.000 0.247 250 S C 1.360 175.951 174.600 -0.016 0.000 1.043 250 S CA -0.289 57.950 58.200 0.065 0.000 1.066 250 S CB 0.176 63.412 63.200 0.060 0.000 1.045 250 S HN 0.434 nan 8.310 nan 0.000 0.586 251 S N 1.708 117.450 115.700 0.071 0.000 2.402 251 S HA 0.077 4.552 4.470 0.009 0.000 0.229 251 S C 0.635 175.236 174.600 0.002 0.000 1.021 251 S CA 0.383 58.591 58.200 0.013 0.000 0.974 251 S CB -0.548 62.676 63.200 0.041 0.000 0.800 251 S HN 0.876 nan 8.310 nan 0.000 0.484 252 Y N 0.515 120.821 120.300 0.010 0.000 2.480 252 Y HA 0.539 5.094 4.550 0.008 0.000 0.338 252 Y C 1.200 177.107 175.900 0.011 0.000 1.220 252 Y CA -0.075 58.035 58.100 0.018 0.000 1.430 252 Y CB 0.201 38.702 38.460 0.068 0.000 1.311 252 Y HN 0.119 nan 8.280 nan 0.000 0.575 253 G N 2.596 111.368 108.800 -0.046 0.000 2.352 253 G HA2 -0.300 3.666 3.960 0.009 0.000 0.204 253 G HA3 -0.300 3.666 3.960 0.009 0.000 0.204 253 G C 0.380 175.230 174.900 -0.083 0.000 1.004 253 G CA 0.431 45.446 45.100 -0.143 0.000 0.648 253 G HN 0.783 nan 8.290 nan 0.000 0.491 254 D N -0.536 119.795 120.400 -0.114 0.000 2.348 254 D HA 0.445 5.090 4.640 0.009 0.000 0.283 254 D C 0.840 176.964 176.300 -0.294 0.000 1.096 254 D CA 1.688 55.592 54.000 -0.160 0.000 0.863 254 D CB 0.821 41.514 40.800 -0.178 0.000 1.465 254 D HN 1.594 nan 8.370 nan 0.000 0.515 255 G N 0.259 108.871 108.800 -0.313 0.000 3.071 255 G HA2 -0.001 3.965 3.960 0.009 0.000 0.620 255 G HA3 -0.001 3.965 3.960 0.009 0.000 0.620 255 G C 0.605 175.079 174.900 -0.710 0.000 1.204 255 G CA 0.145 44.845 45.100 -0.666 0.000 1.200 255 G HN 0.343 nan 8.290 nan 0.000 0.530 256 S N 0.598 116.129 115.700 -0.281 0.000 2.500 256 S HA -0.088 4.388 4.470 0.009 0.000 0.239 256 S C 1.805 176.244 174.600 -0.268 0.000 0.989 256 S CA 1.660 59.789 58.200 -0.117 0.000 0.951 256 S CB -0.497 62.807 63.200 0.175 0.000 0.759 256 S HN 1.247 nan 8.310 nan 0.000 0.523 257 W N 1.219 122.209 121.300 -0.516 0.000 2.640 257 W HA 0.392 5.058 4.660 0.009 0.000 0.268 257 W C 0.576 176.866 176.519 -0.382 0.000 1.263 257 W CA -0.484 56.307 57.345 -0.923 0.000 1.344 257 W CB -0.630 28.094 29.460 -1.227 0.000 1.093 257 W HN 0.163 nan 8.180 nan 0.000 0.603 258 K N 2.358 122.253 120.400 -0.842 0.000 2.412 258 K HA -0.009 4.316 4.320 0.009 0.000 0.284 258 K C 0.764 177.210 176.600 -0.257 0.000 1.046 258 K CA 0.252 56.166 56.287 -0.621 0.000 0.999 258 K CB 0.545 32.452 32.500 -0.988 0.000 0.941 258 K HN -0.190 nan 8.250 nan 0.000 0.474 259 R N 2.461 122.908 120.500 -0.089 0.000 2.549 259 R HA 0.106 4.452 4.340 0.009 0.000 0.361 259 R C 0.611 176.902 176.300 -0.015 0.000 0.969 259 R CA 0.519 56.598 56.100 -0.035 0.000 1.158 259 R CB 0.905 31.220 30.300 0.025 0.000 1.456 259 R HN 1.037 nan 8.270 nan 0.000 0.540 260 G N 1.826 110.616 108.800 -0.018 0.000 2.187 260 G HA2 -0.294 3.672 3.960 0.009 0.000 0.261 260 G HA3 -0.294 3.672 3.960 0.009 0.000 0.261 260 G C 0.028 174.941 174.900 0.023 0.000 1.000 260 G CA 0.923 46.023 45.100 0.000 0.000 0.718 260 G HN 0.396 nan 8.290 nan 0.000 0.519 261 D N -0.009 120.419 120.400 0.048 0.000 2.348 261 D HA 0.274 4.919 4.640 0.009 0.000 0.249 261 D C 1.723 178.050 176.300 0.044 0.000 1.110 261 D CA -0.059 53.975 54.000 0.057 0.000 0.967 261 D CB 0.542 41.407 40.800 0.108 0.000 1.139 261 D HN 0.348 nan 8.370 nan 0.000 0.466 262 K N 0.936 121.314 120.400 -0.036 0.000 2.525 262 K HA -0.024 4.301 4.320 0.009 0.000 0.192 262 K C 0.798 177.317 176.600 -0.135 0.000 1.029 262 K CA 0.818 57.043 56.287 -0.105 0.000 1.029 262 K CB 0.119 32.505 32.500 -0.191 0.000 0.814 262 K HN 0.334 nan 8.250 nan 0.000 0.503 263 H N 0.692 119.817 119.070 0.092 0.000 2.652 263 H HA 0.094 4.653 4.556 0.004 0.000 0.274 263 H C 0.362 175.762 175.328 0.120 0.000 1.021 263 H CA 0.002 56.110 56.048 0.099 0.000 1.187 263 H CB 0.502 30.310 29.762 0.077 0.000 1.505 263 H HN 0.303 nan 8.280 nan 0.000 0.530 264 D N 0.560 121.114 120.400 0.256 0.000 2.203 264 D HA -0.187 4.458 4.640 0.009 0.000 0.199 264 D C 1.790 178.219 176.300 0.216 0.000 0.997 264 D CA 0.918 55.117 54.000 0.332 0.000 0.863 264 D CB -0.247 40.777 40.800 0.372 0.000 0.928 264 D HN 0.229 nan 8.370 nan 0.000 0.458 265 F N 1.365 121.334 119.950 0.032 0.000 2.098 265 F HA -0.066 4.465 4.527 0.007 0.000 0.294 265 F C 2.135 177.835 175.800 -0.166 0.000 1.107 265 F CA 1.314 59.258 58.000 -0.094 0.000 1.234 265 F CB -0.239 38.741 39.000 -0.034 0.000 1.002 265 F HN -0.107 nan 8.300 nan 0.000 0.472 266 E N 0.316 120.514 120.200 -0.002 0.000 2.035 266 E HA -0.321 4.034 4.350 0.009 0.000 0.204 266 E C 2.347 178.699 176.600 -0.413 0.000 1.025 266 E CA 1.356 57.653 56.400 -0.172 0.000 0.835 266 E CB -0.699 29.034 29.700 0.056 0.000 0.764 266 E HN 0.468 nan 8.360 nan 0.000 0.457 267 A N 1.839 124.545 122.820 -0.191 0.000 1.882 267 A HA -0.374 3.951 4.320 0.009 0.000 0.220 267 A C 2.089 179.414 177.584 -0.431 0.000 1.253 267 A CA 2.478 54.426 52.037 -0.148 0.000 0.664 267 A CB -0.837 18.164 19.000 0.003 0.000 0.838 267 A HN 0.221 nan 8.150 nan 0.000 0.460 268 K N -0.754 119.098 120.400 -0.913 0.000 2.089 268 K HA -0.290 4.035 4.320 0.009 0.000 0.210 268 K C 2.284 178.348 176.600 -0.893 0.000 1.048 268 K CA 2.131 57.436 56.287 -1.637 0.000 0.926 268 K CB -0.250 30.997 32.500 -2.089 0.000 0.714 268 K HN 0.734 nan 8.250 nan 0.000 0.448 269 Q N -0.545 118.787 119.800 -0.781 0.000 2.083 269 Q HA -0.090 4.256 4.340 0.009 0.000 0.198 269 Q C 2.223 177.971 176.000 -0.420 0.000 0.969 269 Q CA 1.168 56.634 55.803 -0.562 0.000 0.838 269 Q CB -0.120 28.282 28.738 -0.560 0.000 0.900 269 Q HN 0.435 nan 8.270 nan 0.000 0.436 270 A N 0.638 123.119 122.820 -0.564 0.000 1.883 270 A HA -0.204 4.122 4.320 0.009 0.000 0.217 270 A C 1.573 179.072 177.584 -0.142 0.000 1.186 270 A CA 1.357 53.191 52.037 -0.339 0.000 0.624 270 A CB -0.942 17.881 19.000 -0.295 0.000 0.822 270 A HN 0.381 nan 8.150 nan 0.000 0.444 271 Y N 1.596 121.727 120.300 -0.281 0.000 2.680 271 Y HA -0.100 4.454 4.550 0.007 0.000 0.303 271 Y C 2.735 178.558 175.900 -0.129 0.000 1.166 271 Y CA 0.594 58.599 58.100 -0.159 0.000 1.344 271 Y CB -0.675 37.760 38.460 -0.042 0.000 1.002 271 Y HN 0.506 nan 8.280 nan 0.000 0.537 272 S N -1.598 114.083 115.700 -0.033 0.000 2.453 272 S HA -0.104 4.371 4.470 0.009 0.000 0.231 272 S C 1.641 176.241 174.600 -0.000 0.000 1.005 272 S CA 0.828 59.013 58.200 -0.024 0.000 0.949 272 S CB -0.523 62.646 63.200 -0.052 0.000 0.774 272 S HN 0.383 nan 8.310 nan 0.000 0.510 273 S N 0.115 115.809 115.700 -0.010 0.000 2.575 273 S HA 0.486 4.961 4.470 0.009 0.000 0.237 273 S C -0.238 174.373 174.600 0.018 0.000 0.975 273 S CA -0.741 57.490 58.200 0.052 0.000 0.960 273 S CB -0.247 63.050 63.200 0.161 0.000 0.822 273 S HN 0.401 nan 8.310 nan 0.000 0.472 274 L N 1.823 122.987 121.223 -0.098 0.000 2.329 274 L HA 0.613 4.958 4.340 0.009 0.000 0.279 274 L C -0.916 175.827 176.870 -0.211 0.000 1.014 274 L CA -0.252 54.476 54.840 -0.187 0.000 0.814 274 L CB 1.905 43.758 42.059 -0.343 0.000 1.257 274 L HN 0.191 nan 8.230 nan 0.000 0.424 275 Q N 2.611 122.185 119.800 -0.377 0.000 2.375 275 Q HA 0.574 4.919 4.340 0.009 0.000 0.271 275 Q C -1.264 174.666 176.000 -0.118 0.000 1.074 275 Q CA -0.794 54.822 55.803 -0.311 0.000 0.808 275 Q CB 2.402 30.781 28.738 -0.598 0.000 1.327 275 Q HN 0.636 nan 8.270 nan 0.000 0.441 276 T N 1.303 115.862 114.554 0.008 0.000 2.792 276 T HA 0.388 4.744 4.350 0.009 0.000 0.280 276 T C -0.380 174.381 174.700 0.102 0.000 0.990 276 T CA -0.492 61.652 62.100 0.074 0.000 0.960 276 T CB 1.152 70.064 68.868 0.074 0.000 0.939 276 T HN 0.230 nan 8.240 nan 0.000 0.439 277 V N 3.503 123.496 119.914 0.133 0.000 2.407 277 V HA 0.677 4.802 4.120 0.009 0.000 0.278 277 V C 0.567 176.724 176.094 0.104 0.000 1.037 277 V CA -0.214 62.156 62.300 0.116 0.000 0.900 277 V CB 1.463 33.323 31.823 0.062 0.000 0.983 277 V HN 0.998 nan 8.190 nan 0.000 0.459 278 T N 4.392 119.028 114.554 0.137 0.000 2.778 278 T HA 0.605 4.961 4.350 0.009 0.000 0.293 278 T C -0.826 173.970 174.700 0.160 0.000 1.144 278 T CA -0.617 61.554 62.100 0.119 0.000 1.010 278 T CB 1.272 70.190 68.868 0.084 0.000 1.325 278 T HN 0.400 nan 8.240 nan 0.000 0.515 279 L N 2.367 123.598 121.223 0.015 0.000 2.397 279 L HA 0.414 4.759 4.340 0.009 0.000 0.271 279 L C -0.052 176.738 176.870 -0.133 0.000 1.148 279 L CA -0.775 53.967 54.840 -0.164 0.000 0.825 279 L CB 0.680 42.612 42.059 -0.211 0.000 1.117 279 L HN 0.480 nan 8.230 nan 0.000 0.456 280 L N 4.820 125.907 121.223 -0.226 0.000 2.315 280 L HA 0.239 4.585 4.340 0.009 0.000 0.283 280 L C -0.177 176.580 176.870 -0.188 0.000 1.089 280 L CA 0.298 55.034 54.840 -0.174 0.000 0.833 280 L CB 0.054 41.972 42.059 -0.235 0.000 1.170 280 L HN 0.449 nan 8.230 nan 0.000 0.442 281 R N 3.739 124.147 120.500 -0.152 0.000 2.265 281 R HA 0.437 4.783 4.340 0.009 0.000 0.328 281 R C -0.300 175.832 176.300 -0.280 0.000 0.969 281 R CA -0.426 55.536 56.100 -0.231 0.000 0.832 281 R CB 0.981 31.164 30.300 -0.195 0.000 1.139 281 R HN 0.762 nan 8.270 nan 0.000 0.457 282 T N -0.920 113.426 114.554 -0.346 0.000 2.907 282 T HA 0.539 4.894 4.350 0.009 0.000 0.284 282 T C 0.616 175.023 174.700 -0.487 0.000 1.004 282 T CA -0.758 61.151 62.100 -0.319 0.000 1.063 282 T CB 1.545 70.272 68.868 -0.235 0.000 0.992 282 T HN 0.311 nan 8.240 nan 0.000 0.483 283 V N -0.834 118.880 119.914 -0.333 0.000 3.177 283 V HA 0.900 5.026 4.120 0.009 0.000 0.319 283 V C -0.342 175.678 176.094 -0.122 0.000 1.125 283 V CA -1.177 60.956 62.300 -0.279 0.000 1.029 283 V CB 1.509 33.265 31.823 -0.111 0.000 1.119 283 V HN 1.306 nan 8.190 nan 0.000 0.452 284 K N 0.647 121.058 120.400 0.018 0.000 2.625 284 K HA 0.400 4.725 4.320 0.009 0.000 0.284 284 K C -2.727 173.956 176.600 0.137 0.000 0.984 284 K CA -1.082 55.237 56.287 0.054 0.000 0.865 284 K CB 2.314 34.828 32.500 0.023 0.000 1.468 284 K HN 0.379 nan 8.250 nan 0.000 0.407 285 P HA -0.149 nan 4.420 nan 0.000 0.215 285 P C 0.259 177.647 177.300 0.147 0.000 1.157 285 P CA 1.379 64.550 63.100 0.118 0.000 0.868 285 P CB 0.302 32.053 31.700 0.085 0.000 0.788 286 E N -1.423 118.862 120.200 0.141 0.000 2.070 286 E HA -0.203 4.153 4.350 0.009 0.000 0.197 286 E C 1.744 178.454 176.600 0.184 0.000 1.004 286 E CA 1.104 57.598 56.400 0.157 0.000 0.805 286 E CB -1.220 28.555 29.700 0.123 0.000 0.744 286 E HN 0.176 nan 8.360 nan 0.000 0.451 287 F N 1.758 121.731 119.950 0.038 0.000 2.120 287 F HA -0.251 4.281 4.527 0.008 0.000 0.300 287 F C 2.045 177.952 175.800 0.180 0.000 1.095 287 F CA 1.520 59.568 58.000 0.080 0.000 1.249 287 F CB 0.022 39.035 39.000 0.021 0.000 0.995 287 F HN -0.017 nan 8.300 nan 0.000 0.480 288 E N 0.385 120.733 120.200 0.247 0.000 2.023 288 E HA -0.296 4.060 4.350 0.009 0.000 0.196 288 E C 2.296 178.922 176.600 0.043 0.000 1.003 288 E CA 1.616 58.115 56.400 0.164 0.000 0.809 288 E CB -0.608 29.193 29.700 0.169 0.000 0.755 288 E HN 0.431 nan 8.360 nan 0.000 0.449 289 K N 0.123 120.572 120.400 0.081 0.000 2.097 289 K HA -0.164 4.161 4.320 0.009 0.000 0.206 289 K C 2.224 178.847 176.600 0.039 0.000 1.049 289 K CA 1.068 57.405 56.287 0.083 0.000 0.933 289 K CB -0.291 32.304 32.500 0.157 0.000 0.717 289 K HN 0.032 nan 8.250 nan 0.000 0.442 290 F N 1.301 121.126 119.950 -0.210 0.000 2.134 290 F HA -0.178 4.355 4.527 0.010 0.000 0.299 290 F C 2.486 178.021 175.800 -0.442 0.000 1.097 290 F CA 1.811 59.469 58.000 -0.570 0.000 1.264 290 F CB -0.788 37.731 39.000 -0.801 0.000 1.001 290 F HN 0.037 nan 8.300 nan 0.000 0.479 291 S N 0.426 115.808 115.700 -0.530 0.000 2.353 291 S HA -0.254 4.221 4.470 0.009 0.000 0.222 291 S C 2.143 176.513 174.600 -0.383 0.000 1.035 291 S CA 1.818 59.694 58.200 -0.539 0.000 1.025 291 S CB -0.378 62.625 63.200 -0.329 0.000 0.902 291 S HN 0.515 nan 8.310 nan 0.000 0.440 292 M N 0.793 120.249 119.600 -0.240 0.000 2.084 292 M HA -0.168 4.317 4.480 0.009 0.000 0.259 292 M C 2.305 178.511 176.300 -0.157 0.000 1.072 292 M CA 2.102 57.305 55.300 -0.160 0.000 1.107 292 M CB -0.693 31.856 32.600 -0.085 0.000 1.299 292 M HN 0.398 nan 8.290 nan 0.000 0.413 293 E N -0.301 119.823 120.200 -0.127 0.000 2.049 293 E HA -0.223 4.132 4.350 0.009 0.000 0.198 293 E C 1.926 178.440 176.600 -0.144 0.000 1.007 293 E CA 1.819 58.176 56.400 -0.072 0.000 0.809 293 E CB -0.323 29.416 29.700 0.065 0.000 0.749 293 E HN 0.289 nan 8.360 nan 0.000 0.450 294 V N 1.376 121.101 119.914 -0.315 0.000 2.324 294 V HA -0.319 3.807 4.120 0.009 0.000 0.250 294 V C 2.365 178.331 176.094 -0.213 0.000 1.060 294 V CA 2.088 64.189 62.300 -0.331 0.000 1.042 294 V CB -0.481 30.957 31.823 -0.641 0.000 0.650 294 V HN 0.238 nan 8.190 nan 0.000 0.450 295 K N 0.573 120.842 120.400 -0.217 0.000 2.026 295 K HA -0.210 4.116 4.320 0.009 0.000 0.208 295 K C 2.450 178.988 176.600 -0.103 0.000 1.048 295 K CA 1.937 58.136 56.287 -0.146 0.000 0.929 295 K CB -0.245 32.166 32.500 -0.148 0.000 0.713 295 K HN 0.648 nan 8.250 nan 0.000 0.439 296 S N -0.212 115.432 115.700 -0.093 0.000 2.355 296 S HA -0.148 4.328 4.470 0.009 0.000 0.222 296 S C 2.172 176.739 174.600 -0.055 0.000 1.031 296 S CA 1.554 59.715 58.200 -0.064 0.000 0.993 296 S CB -0.556 62.614 63.200 -0.050 0.000 0.859 296 S HN 0.338 nan 8.310 nan 0.000 0.453 297 S N 1.043 116.708 115.700 -0.058 0.000 2.365 297 S HA -0.111 4.364 4.470 0.009 0.000 0.225 297 S C 1.865 176.433 174.600 -0.053 0.000 1.039 297 S CA 1.604 59.775 58.200 -0.048 0.000 1.033 297 S CB -0.787 62.386 63.200 -0.045 0.000 0.887 297 S HN 0.446 nan 8.310 nan 0.000 0.447 298 V N 1.546 121.422 119.914 -0.063 0.000 2.307 298 V HA -0.134 3.991 4.120 0.009 0.000 0.245 298 V C 2.497 178.562 176.094 -0.048 0.000 1.045 298 V CA 2.120 64.386 62.300 -0.056 0.000 1.024 298 V CB -0.820 30.968 31.823 -0.059 0.000 0.651 298 V HN 0.526 nan 8.190 nan 0.000 0.449 299 E N 0.702 120.872 120.200 -0.050 0.000 2.038 299 E HA -0.247 4.109 4.350 0.009 0.000 0.195 299 E C 1.763 178.341 176.600 -0.037 0.000 1.000 299 E CA 1.538 57.912 56.400 -0.043 0.000 0.803 299 E CB -0.193 29.479 29.700 -0.046 0.000 0.750 299 E HN 0.691 nan 8.360 nan 0.000 0.448 300 K N 0.576 120.954 120.400 -0.036 0.000 2.836 300 K HA -0.016 4.309 4.320 0.009 0.000 0.236 300 K C 1.236 177.817 176.600 -0.031 0.000 1.015 300 K CA 0.394 56.663 56.287 -0.030 0.000 1.194 300 K CB 0.512 32.996 32.500 -0.027 0.000 1.002 300 K HN -0.033 nan 8.250 nan 0.000 0.479 301 Q N 0.044 119.824 119.800 -0.034 0.000 2.254 301 Q HA 0.168 4.514 4.340 0.009 0.000 0.259 301 Q C 0.853 176.834 176.000 -0.032 0.000 0.815 301 Q CA 1.042 56.823 55.803 -0.036 0.000 0.961 301 Q CB 1.190 29.901 28.738 -0.044 0.000 1.140 301 Q HN 0.517 nan 8.270 nan 0.000 0.502 302 G N -0.026 108.755 108.800 -0.031 0.000 2.205 302 G HA2 -0.114 3.851 3.960 0.009 0.000 0.180 302 G HA3 -0.114 3.851 3.960 0.009 0.000 0.180 302 G C -0.493 174.389 174.900 -0.029 0.000 1.004 302 G CA 0.036 45.119 45.100 -0.028 0.000 0.670 302 G HN 0.155 nan 8.290 nan 0.000 0.496 303 L N 2.109 123.313 121.223 -0.032 0.000 2.346 303 L HA 0.508 4.853 4.340 0.009 0.000 0.276 303 L C -0.116 176.735 176.870 -0.032 0.000 1.006 303 L CA -1.289 53.532 54.840 -0.031 0.000 0.817 303 L CB 1.710 43.750 42.059 -0.033 0.000 1.272 303 L HN 0.324 nan 8.230 nan 0.000 0.421 304 N N 3.898 122.581 118.700 -0.028 0.000 2.499 304 N HA 0.373 5.118 4.740 0.009 0.000 0.281 304 N C -1.041 174.454 175.510 -0.024 0.000 1.098 304 N CA -0.461 52.572 53.050 -0.029 0.000 0.979 304 N CB 2.457 40.928 38.487 -0.026 0.000 1.121 304 N HN 0.638 nan 8.380 nan 0.000 0.466 305 M N 1.012 120.594 119.600 -0.029 0.000 2.393 305 M HA 0.234 4.719 4.480 0.009 0.000 0.316 305 M C -1.026 175.264 176.300 -0.017 0.000 1.087 305 M CA -0.692 54.596 55.300 -0.019 0.000 0.937 305 M CB 1.759 34.338 32.600 -0.035 0.000 1.668 305 M HN 0.400 nan 8.290 nan 0.000 0.438 306 E N 3.288 123.498 120.200 0.015 0.000 2.480 306 E HA -0.056 4.300 4.350 0.009 0.000 0.258 306 E C 0.455 177.054 176.600 -0.001 0.000 0.984 306 E CA 0.466 56.881 56.400 0.025 0.000 0.930 306 E CB 0.319 30.069 29.700 0.082 0.000 0.936 306 E HN 0.542 nan 8.360 nan 0.000 0.466 307 D N 2.109 122.473 120.400 -0.061 0.000 2.968 307 D HA -0.293 4.352 4.640 0.009 0.000 0.215 307 D C 0.131 176.320 176.300 -0.186 0.000 1.086 307 D CA 1.839 55.733 54.000 -0.177 0.000 0.891 307 D CB -0.387 40.253 40.800 -0.266 0.000 1.019 307 D HN 0.454 nan 8.370 nan 0.000 0.494 308 Y N 0.658 120.983 120.300 0.040 0.000 2.336 308 Y HA 0.252 4.807 4.550 0.008 0.000 0.335 308 Y C 0.616 176.568 175.900 0.086 0.000 1.046 308 Y CA -1.085 57.067 58.100 0.086 0.000 1.198 308 Y CB 0.985 39.575 38.460 0.217 0.000 1.182 308 Y HN -0.159 nan 8.280 nan 0.000 0.502 309 V N 1.891 121.913 119.914 0.180 0.000 3.061 309 V HA 0.029 4.154 4.120 0.009 0.000 0.306 309 V C 0.243 176.501 176.094 0.274 0.000 1.118 309 V CA -1.075 61.310 62.300 0.142 0.000 1.231 309 V CB 0.062 31.899 31.823 0.023 0.000 0.956 309 V HN 0.876 nan 8.190 nan 0.000 0.499 310 N N 3.042 121.900 118.700 0.263 0.000 2.317 310 N HA 0.218 4.964 4.740 0.009 0.000 0.245 310 N C 0.608 176.267 175.510 0.249 0.000 1.294 310 N CA -0.054 53.175 53.050 0.298 0.000 0.924 310 N CB 0.214 38.925 38.487 0.372 0.000 1.186 310 N HN 0.801 nan 8.380 nan 0.000 0.495 311 M N -0.479 119.205 119.600 0.139 0.000 2.149 311 M HA 0.048 4.533 4.480 0.009 0.000 0.261 311 M C 0.874 177.052 176.300 -0.204 0.000 1.064 311 M CA 1.613 56.869 55.300 -0.073 0.000 1.102 311 M CB -0.628 31.880 32.600 -0.153 0.000 1.369 311 M HN 0.630 nan 8.290 nan 0.000 0.408 312 F N -1.240 118.717 119.950 0.012 0.000 2.146 312 F HA -0.145 4.387 4.527 0.009 0.000 0.298 312 F C 2.251 178.146 175.800 0.158 0.000 1.096 312 F CA 1.324 59.307 58.000 -0.028 0.000 1.275 312 F CB -1.299 37.755 39.000 0.090 0.000 1.008 312 F HN -0.072 nan 8.300 nan 0.000 0.480 313 V N 0.105 120.284 119.914 0.442 0.000 2.343 313 V HA -0.279 3.846 4.120 0.009 0.000 0.247 313 V C 2.374 178.728 176.094 0.433 0.000 1.051 313 V CA 2.207 64.772 62.300 0.440 0.000 1.036 313 V CB -0.595 31.423 31.823 0.324 0.000 0.654 313 V HN 0.398 nan 8.190 nan 0.000 0.451 314 E N 0.462 120.866 120.200 0.340 0.000 2.047 314 E HA -0.159 4.197 4.350 0.009 0.000 0.191 314 E C 2.304 179.000 176.600 0.160 0.000 0.987 314 E CA 1.326 57.893 56.400 0.278 0.000 0.799 314 E CB -0.436 29.431 29.700 0.278 0.000 0.752 314 E HN 0.549 nan 8.360 nan 0.000 0.449 315 G N 0.223 109.050 108.800 0.044 0.000 2.440 315 G HA2 -0.263 3.703 3.960 0.009 0.000 0.218 315 G HA3 -0.263 3.703 3.960 0.009 0.000 0.218 315 G C 1.339 176.209 174.900 -0.051 0.000 1.154 315 G CA 0.658 45.704 45.100 -0.091 0.000 0.767 315 G HN 0.290 nan 8.290 nan 0.000 0.552 316 F N -0.120 119.935 119.950 0.175 0.000 2.325 316 F HA 0.005 4.537 4.527 0.007 0.000 0.299 316 F C 2.540 178.448 175.800 0.180 0.000 1.090 316 F CA 0.986 59.085 58.000 0.166 0.000 1.392 316 F CB -0.000 39.106 39.000 0.177 0.000 1.053 316 F HN 0.203 nan 8.300 nan 0.000 0.521 317 H N 0.672 119.901 119.070 0.265 0.000 2.326 317 H HA -0.139 4.423 4.556 0.009 0.000 0.301 317 H C 1.337 176.739 175.328 0.123 0.000 1.081 317 H CA 2.014 58.155 56.048 0.154 0.000 1.334 317 H CB -0.357 29.369 29.762 -0.061 0.000 1.385 317 H HN 0.118 nan 8.280 nan 0.000 0.504 318 D N 0.614 121.258 120.400 0.407 0.000 2.264 318 D HA -0.033 4.612 4.640 0.009 0.000 0.208 318 D C 2.161 178.631 176.300 0.283 0.000 0.966 318 D CA 1.010 55.257 54.000 0.411 0.000 0.864 318 D CB -0.336 40.680 40.800 0.359 0.000 0.933 318 D HN 0.501 nan 8.370 nan 0.000 0.499 319 A N 0.784 123.727 122.820 0.205 0.000 1.898 319 A HA -0.116 4.209 4.320 0.009 0.000 0.216 319 A C 2.147 179.818 177.584 0.144 0.000 1.181 319 A CA 0.619 52.759 52.037 0.170 0.000 0.620 319 A CB -0.360 18.766 19.000 0.210 0.000 0.819 319 A HN 0.097 nan 8.150 nan 0.000 0.442 320 I N 0.198 120.830 120.570 0.103 0.000 2.099 320 I HA -0.251 3.925 4.170 0.009 0.000 0.239 320 I C 2.558 178.694 176.117 0.031 0.000 1.066 320 I CA 1.376 62.698 61.300 0.036 0.000 1.324 320 I CB -1.355 36.586 38.000 -0.099 0.000 1.037 320 I HN 0.309 nan 8.210 nan 0.000 0.401 321 L N -0.063 121.142 121.223 -0.029 0.000 1.990 321 L HA -0.267 4.079 4.340 0.009 0.000 0.213 321 L C 2.689 179.471 176.870 -0.146 0.000 1.072 321 L CA 1.140 55.954 54.840 -0.043 0.000 0.755 321 L CB -0.829 41.269 42.059 0.065 0.000 0.889 321 L HN 0.253 nan 8.230 nan 0.000 0.432 322 L N -0.544 120.534 121.223 -0.242 0.000 1.989 322 L HA -0.300 4.045 4.340 0.009 0.000 0.211 322 L C 2.554 179.331 176.870 -0.155 0.000 1.071 322 L CA 1.926 56.501 54.840 -0.442 0.000 0.749 322 L CB -0.948 40.907 42.059 -0.340 0.000 0.890 322 L HN 0.204 nan 8.230 nan 0.000 0.431 323 Y N -0.604 119.649 120.300 -0.079 0.000 2.114 323 Y HA -0.270 4.286 4.550 0.009 0.000 0.282 323 Y C 2.384 178.296 175.900 0.019 0.000 1.165 323 Y CA 2.290 60.389 58.100 -0.001 0.000 1.148 323 Y CB -0.729 37.769 38.460 0.063 0.000 0.972 323 Y HN 0.028 nan 8.280 nan 0.000 0.504 324 V N -0.008 119.888 119.914 -0.030 0.000 2.392 324 V HA -0.290 3.835 4.120 0.009 0.000 0.249 324 V C 2.361 178.386 176.094 -0.114 0.000 1.059 324 V CA 1.834 64.101 62.300 -0.055 0.000 1.051 324 V CB -0.774 31.095 31.823 0.077 0.000 0.658 324 V HN 0.433 nan 8.190 nan 0.000 0.455 325 L N -0.074 121.066 121.223 -0.138 0.000 2.201 325 L HA -0.003 4.343 4.340 0.009 0.000 0.212 325 L C 2.320 179.132 176.870 -0.097 0.000 1.105 325 L CA 2.037 56.808 54.840 -0.114 0.000 0.775 325 L CB -0.723 41.216 42.059 -0.200 0.000 0.913 325 L HN 0.266 nan 8.230 nan 0.000 0.440 326 A N -1.338 121.373 122.820 -0.181 0.000 1.878 326 A HA -0.074 4.251 4.320 0.009 0.000 0.213 326 A C 2.105 179.560 177.584 -0.214 0.000 1.192 326 A CA 1.085 53.012 52.037 -0.183 0.000 0.619 326 A CB -0.786 18.102 19.000 -0.188 0.000 0.837 326 A HN 0.328 nan 8.150 nan 0.000 0.446 327 L N -0.211 120.801 121.223 -0.352 0.000 2.079 327 L HA -0.210 4.135 4.340 0.009 0.000 0.210 327 L C 2.284 179.074 176.870 -0.134 0.000 1.081 327 L CA 2.942 57.595 54.840 -0.310 0.000 0.752 327 L CB -0.900 40.874 42.059 -0.475 0.000 0.896 327 L HN 0.651 nan 8.230 nan 0.000 0.433 328 H N 0.072 119.044 119.070 -0.163 0.000 2.253 328 H HA -0.168 4.393 4.556 0.009 0.000 0.296 328 H C 2.040 177.318 175.328 -0.083 0.000 1.074 328 H CA 2.423 58.413 56.048 -0.095 0.000 1.263 328 H CB -0.240 29.477 29.762 -0.075 0.000 1.363 328 H HN 0.515 nan 8.280 nan 0.000 0.489 329 E N -0.335 119.732 120.200 -0.221 0.000 2.209 329 E HA -0.135 4.220 4.350 0.009 0.000 0.196 329 E C 2.397 178.864 176.600 -0.221 0.000 0.993 329 E CA 1.148 57.396 56.400 -0.253 0.000 0.819 329 E CB 0.037 29.665 29.700 -0.119 0.000 0.745 329 E HN 0.344 nan 8.360 nan 0.000 0.477 330 V N 0.963 120.765 119.914 -0.186 0.000 2.323 330 V HA -0.217 3.908 4.120 0.009 0.000 0.244 330 V C 2.177 178.221 176.094 -0.084 0.000 1.041 330 V CA 1.092 63.300 62.300 -0.152 0.000 1.025 330 V CB -0.316 31.433 31.823 -0.123 0.000 0.656 330 V HN 0.157 nan 8.190 nan 0.000 0.451 331 L N -0.199 120.962 121.223 -0.103 0.000 1.970 331 L HA -0.143 4.202 4.340 0.009 0.000 0.212 331 L C 2.480 179.297 176.870 -0.087 0.000 1.071 331 L CA 1.789 56.587 54.840 -0.070 0.000 0.751 331 L CB -1.080 40.933 42.059 -0.077 0.000 0.889 331 L HN 0.179 nan 8.230 nan 0.000 0.432 332 R N -0.436 119.947 120.500 -0.194 0.000 2.371 332 R HA -0.063 4.282 4.340 0.009 0.000 0.226 332 R C 1.467 177.713 176.300 -0.090 0.000 1.132 332 R CA 0.926 56.920 56.100 -0.176 0.000 1.027 332 R CB -0.644 29.470 30.300 -0.310 0.000 0.848 332 R HN 0.394 nan 8.270 nan 0.000 0.479 333 A N -1.928 120.861 122.820 -0.052 0.000 2.503 333 A HA 0.488 4.814 4.320 0.009 0.000 0.263 333 A C 1.273 178.958 177.584 0.168 0.000 1.258 333 A CA 0.335 52.383 52.037 0.019 0.000 0.936 333 A CB 0.051 19.017 19.000 -0.058 0.000 1.070 333 A HN 0.290 nan 8.150 nan 0.000 0.522 334 G N -1.518 107.350 108.800 0.113 0.000 2.241 334 G HA2 -0.311 3.655 3.960 0.009 0.000 0.244 334 G HA3 -0.311 3.655 3.960 0.009 0.000 0.244 334 G C 0.150 175.098 174.900 0.080 0.000 0.998 334 G CA 0.465 45.617 45.100 0.088 0.000 0.621 334 G HN 0.408 nan 8.290 nan 0.000 0.519 335 Y N 1.814 122.080 120.300 -0.056 0.000 2.289 335 Y HA 0.590 5.146 4.550 0.009 0.000 0.332 335 Y C 1.228 177.098 175.900 -0.049 0.000 1.324 335 Y CA -0.415 57.656 58.100 -0.049 0.000 1.478 335 Y CB 1.021 39.449 38.460 -0.053 0.000 1.378 335 Y HN 0.465 nan 8.280 nan 0.000 0.558 336 S N -0.299 115.466 115.700 0.109 0.000 2.726 336 S HA 0.342 4.817 4.470 0.009 0.000 0.308 336 S C 0.573 175.207 174.600 0.057 0.000 1.115 336 S CA -0.771 57.458 58.200 0.047 0.000 0.965 336 S CB 1.549 64.753 63.200 0.008 0.000 1.145 336 S HN 0.706 nan 8.310 nan 0.000 0.532 337 K N 0.046 120.468 120.400 0.037 0.000 2.360 337 K HA 0.013 4.338 4.320 0.009 0.000 0.201 337 K C 0.914 177.564 176.600 0.083 0.000 1.046 337 K CA 0.742 57.069 56.287 0.065 0.000 0.945 337 K CB -0.176 32.366 32.500 0.071 0.000 0.750 337 K HN 0.254 nan 8.250 nan 0.000 0.464 338 K N 1.430 121.864 120.400 0.056 0.000 2.487 338 K HA 0.003 4.328 4.320 0.009 0.000 0.192 338 K C -0.491 176.154 176.600 0.076 0.000 1.027 338 K CA 0.575 56.894 56.287 0.053 0.000 1.054 338 K CB 0.108 32.619 32.500 0.018 0.000 0.824 338 K HN 0.311 nan 8.250 nan 0.000 0.510 339 D N 0.451 120.910 120.400 0.098 0.000 2.741 339 D HA 0.090 4.735 4.640 0.009 0.000 0.233 339 D C 1.286 177.652 176.300 0.111 0.000 1.160 339 D CA -0.075 54.001 54.000 0.126 0.000 1.003 339 D CB 0.476 41.406 40.800 0.216 0.000 1.064 339 D HN 0.097 nan 8.370 nan 0.000 0.503 340 G N 1.010 109.898 108.800 0.146 0.000 2.513 340 G HA2 -0.321 3.644 3.960 0.009 0.000 0.219 340 G HA3 -0.321 3.644 3.960 0.009 0.000 0.219 340 G C 1.694 176.667 174.900 0.122 0.000 1.160 340 G CA 0.794 46.012 45.100 0.198 0.000 0.767 340 G HN 0.518 nan 8.290 nan 0.000 0.571 341 G N 0.518 109.388 108.800 0.116 0.000 2.446 341 G HA2 -0.212 3.753 3.960 0.009 0.000 0.217 341 G HA3 -0.212 3.753 3.960 0.009 0.000 0.217 341 G C 1.826 176.574 174.900 -0.253 0.000 1.168 341 G CA 1.396 46.348 45.100 -0.246 0.000 0.771 341 G HN 0.452 nan 8.290 nan 0.000 0.551 342 K N 0.171 120.492 120.400 -0.131 0.000 2.209 342 K HA 0.104 4.429 4.320 0.009 0.000 0.204 342 K C 2.326 178.802 176.600 -0.207 0.000 1.048 342 K CA 0.671 56.844 56.287 -0.191 0.000 0.940 342 K CB -0.296 32.105 32.500 -0.166 0.000 0.729 342 K HN 0.431 nan 8.250 nan 0.000 0.451 343 I N -0.112 120.378 120.570 -0.134 0.000 2.406 343 I HA -0.193 3.982 4.170 0.009 0.000 0.249 343 I C 1.607 177.630 176.117 -0.158 0.000 1.122 343 I CA 0.448 61.678 61.300 -0.117 0.000 1.431 343 I CB -0.126 37.869 38.000 -0.008 0.000 1.087 343 I HN 0.078 nan 8.210 nan 0.000 0.424 344 I N 0.695 121.136 120.570 -0.215 0.000 2.226 344 I HA -0.254 3.922 4.170 0.009 0.000 0.245 344 I C 2.558 178.267 176.117 -0.679 0.000 1.100 344 I CA 1.499 62.601 61.300 -0.330 0.000 1.374 344 I CB -1.125 36.632 38.000 -0.405 0.000 1.057 344 I HN 0.341 nan 8.210 nan 0.000 0.413 345 Q N 0.249 119.641 119.800 -0.680 0.000 2.170 345 Q HA -0.175 4.170 4.340 0.009 0.000 0.203 345 Q C 2.060 177.847 176.000 -0.354 0.000 0.976 345 Q CA 1.056 56.451 55.803 -0.681 0.000 0.858 345 Q CB -0.303 28.150 28.738 -0.475 0.000 0.907 345 Q HN 0.536 nan 8.270 nan 0.000 0.433 346 Q N -0.409 119.238 119.800 -0.254 0.000 2.369 346 Q HA -0.036 4.309 4.340 0.009 0.000 0.206 346 Q C 1.849 177.808 176.000 -0.068 0.000 0.963 346 Q CA 1.443 57.160 55.803 -0.143 0.000 0.894 346 Q CB -0.139 28.509 28.738 -0.150 0.000 0.965 346 Q HN 0.604 nan 8.270 nan 0.000 0.475 347 T N -3.623 110.900 114.554 -0.052 0.000 3.067 347 T HA 0.003 4.358 4.350 0.009 0.000 0.257 347 T C 0.491 175.377 174.700 0.310 0.000 1.105 347 T CA -0.260 61.894 62.100 0.090 0.000 1.104 347 T CB 0.024 68.974 68.868 0.137 0.000 0.925 347 T HN -0.022 nan 8.240 nan 0.000 0.498 348 W N 2.102 123.398 121.300 -0.007 0.000 2.166 348 W HA 0.528 5.193 4.660 0.009 0.000 0.364 348 W C 0.885 177.423 176.519 0.031 0.000 1.344 348 W CA -2.020 55.331 57.345 0.009 0.000 1.471 348 W CB -0.658 28.797 29.460 -0.008 0.000 1.220 348 W HN 0.119 nan 8.180 nan 0.000 0.666 349 N N 1.575 120.451 118.700 0.293 0.000 2.718 349 N HA -0.284 4.462 4.740 0.009 0.000 0.268 349 N C -0.492 175.127 175.510 0.182 0.000 0.965 349 N CA 1.124 54.296 53.050 0.204 0.000 0.817 349 N CB -0.546 38.050 38.487 0.183 0.000 0.914 349 N HN 0.537 nan 8.380 nan 0.000 0.558 350 R N -1.678 118.944 120.500 0.203 0.000 2.680 350 R HA 0.622 4.967 4.340 0.009 0.000 0.269 350 R C -1.424 175.028 176.300 0.253 0.000 1.026 350 R CA -0.892 55.324 56.100 0.193 0.000 0.889 350 R CB 0.911 31.312 30.300 0.168 0.000 1.241 350 R HN 0.009 nan 8.270 nan 0.000 0.463 351 T N 3.030 117.714 114.554 0.216 0.000 2.823 351 T HA 0.653 5.008 4.350 0.009 0.000 0.279 351 T C -0.827 174.039 174.700 0.275 0.000 0.998 351 T CA -0.464 61.748 62.100 0.186 0.000 0.994 351 T CB 0.695 69.604 68.868 0.069 0.000 0.960 351 T HN 0.478 nan 8.240 nan 0.000 0.448 352 F N -0.744 119.223 119.950 0.028 0.000 2.824 352 F HA 0.763 5.296 4.527 0.009 0.000 0.330 352 F C -0.803 175.004 175.800 0.013 0.000 1.175 352 F CA -1.474 56.540 58.000 0.023 0.000 0.974 352 F CB 1.028 40.048 39.000 0.034 0.000 1.430 352 F HN 0.148 nan 8.300 nan 0.000 0.507 353 E N 1.378 121.656 120.200 0.129 0.000 2.055 353 E HA 0.399 4.755 4.350 0.009 0.000 0.274 353 E C 0.113 176.743 176.600 0.049 0.000 0.949 353 E CA -0.201 56.200 56.400 0.001 0.000 0.775 353 E CB 1.215 30.949 29.700 0.058 0.000 1.097 353 E HN 0.929 nan 8.360 nan 0.000 0.404 354 G N 1.620 110.332 108.800 -0.146 0.000 2.535 354 G HA2 0.127 4.093 3.960 0.009 0.000 0.282 354 G HA3 0.127 4.093 3.960 0.009 0.000 0.282 354 G C 0.927 175.781 174.900 -0.076 0.000 1.350 354 G CA -0.471 44.602 45.100 -0.044 0.000 1.039 354 G HN 0.501 nan 8.290 nan 0.000 0.509 355 I N -0.273 120.163 120.570 -0.222 0.000 2.546 355 I HA 0.054 4.230 4.170 0.009 0.000 0.255 355 I C 2.440 178.518 176.117 -0.066 0.000 1.163 355 I CA 1.830 62.918 61.300 -0.353 0.000 1.457 355 I CB 0.106 37.457 38.000 -1.083 0.000 1.092 355 I HN 0.350 nan 8.210 nan 0.000 0.434 356 A N -0.519 122.224 122.820 -0.127 0.000 2.348 356 A HA 0.686 5.011 4.320 0.009 0.000 0.224 356 A C 1.074 178.480 177.584 -0.296 0.000 1.227 356 A CA 0.453 52.275 52.037 -0.358 0.000 0.885 356 A CB -0.568 17.973 19.000 -0.765 0.000 0.933 356 A HN 0.585 nan 8.150 nan 0.000 0.506 357 G N -1.228 107.452 108.800 -0.200 0.000 2.325 357 G HA2 0.128 4.093 3.960 0.009 0.000 0.285 357 G HA3 0.128 4.093 3.960 0.009 0.000 0.285 357 G C -1.138 173.647 174.900 -0.193 0.000 1.303 357 G CA -0.897 44.100 45.100 -0.172 0.000 0.970 357 G HN 0.197 nan 8.290 nan 0.000 0.490 358 Q N -0.918 118.774 119.800 -0.180 0.000 2.432 358 Q HA 0.449 4.794 4.340 0.009 0.000 0.264 358 Q C -0.359 175.458 176.000 -0.305 0.000 1.035 358 Q CA 0.290 55.962 55.803 -0.219 0.000 0.908 358 Q CB 1.605 30.249 28.738 -0.156 0.000 1.280 358 Q HN 0.538 nan 8.270 nan 0.000 0.455 359 V N 1.341 120.980 119.914 -0.460 0.000 2.668 359 V HA 0.304 4.429 4.120 0.009 0.000 0.304 359 V C -0.766 175.109 176.094 -0.365 0.000 1.071 359 V CA -0.575 61.413 62.300 -0.519 0.000 0.894 359 V CB 2.305 33.559 31.823 -0.948 0.000 1.008 359 V HN 0.715 nan 8.190 nan 0.000 0.425 360 S N 4.955 120.599 115.700 -0.092 0.000 2.513 360 S HA 0.780 5.255 4.470 0.009 0.000 0.299 360 S C -0.714 174.020 174.600 0.225 0.000 1.087 360 S CA -0.493 57.779 58.200 0.119 0.000 1.012 360 S CB 1.738 65.032 63.200 0.157 0.000 1.044 360 S HN 0.547 nan 8.310 nan 0.000 0.485 361 I N 3.057 123.759 120.570 0.220 0.000 2.439 361 I HA 0.253 4.429 4.170 0.009 0.000 0.285 361 I C -0.235 175.877 176.117 -0.008 0.000 1.021 361 I CA -0.871 60.459 61.300 0.050 0.000 1.091 361 I CB 1.682 39.755 38.000 0.123 0.000 1.242 361 I HN 0.643 nan 8.210 nan 0.000 0.439 362 D N 5.676 125.855 120.400 -0.369 0.000 2.278 362 D HA -0.010 4.636 4.640 0.009 0.000 0.240 362 D C 1.184 177.409 176.300 -0.126 0.000 1.347 362 D CA -0.185 53.637 54.000 -0.296 0.000 0.945 362 D CB 0.747 41.145 40.800 -0.670 0.000 1.175 362 D HN 0.528 nan 8.370 nan 0.000 0.519 363 A N -0.638 122.157 122.820 -0.042 0.000 2.239 363 A HA -0.090 4.235 4.320 0.009 0.000 0.209 363 A C 1.598 179.143 177.584 -0.064 0.000 1.171 363 A CA 0.965 53.027 52.037 0.042 0.000 0.768 363 A CB -1.025 18.025 19.000 0.084 0.000 0.790 363 A HN 0.596 nan 8.150 nan 0.000 0.478 364 N N -1.147 117.335 118.700 -0.364 0.000 2.187 364 N HA 0.255 5.000 4.740 0.009 0.000 0.212 364 N C 0.811 175.464 175.510 -1.428 0.000 1.152 364 N CA 0.923 53.579 53.050 -0.655 0.000 0.872 364 N CB 0.296 38.556 38.487 -0.378 0.000 1.025 364 N HN 0.416 nan 8.380 nan 0.000 0.514 365 G N 0.395 108.278 108.800 -1.528 0.000 2.137 365 G HA2 -0.199 3.766 3.960 0.009 0.000 0.237 365 G HA3 -0.199 3.766 3.960 0.009 0.000 0.237 365 G C -1.075 173.380 174.900 -0.741 0.000 1.002 365 G CA 0.112 44.136 45.100 -1.795 0.000 0.702 365 G HN 0.395 nan 8.290 nan 0.000 0.515 366 D N -0.407 119.658 120.400 -0.559 0.000 2.502 366 D HA 0.406 5.052 4.640 0.009 0.000 0.249 366 D C 0.570 176.648 176.300 -0.370 0.000 1.092 366 D CA -0.654 53.111 54.000 -0.391 0.000 0.839 366 D CB 1.330 41.914 40.800 -0.359 0.000 1.264 366 D HN 0.431 nan 8.370 nan 0.000 0.511 367 R N 2.159 122.509 120.500 -0.251 0.000 2.570 367 R HA 0.044 4.389 4.340 0.009 0.000 0.277 367 R C -0.664 175.520 176.300 -0.194 0.000 1.039 367 R CA 0.056 56.045 56.100 -0.185 0.000 1.065 367 R CB 0.259 30.488 30.300 -0.118 0.000 0.964 367 R HN 0.369 nan 8.270 nan 0.000 0.428 368 Y N 1.846 122.105 120.300 -0.069 0.000 2.377 368 Y HA 0.295 4.850 4.550 0.009 0.000 0.330 368 Y C 1.138 176.986 175.900 -0.087 0.000 1.108 368 Y CA 0.540 58.613 58.100 -0.044 0.000 1.308 368 Y CB 1.615 40.053 38.460 -0.038 0.000 1.216 368 Y HN 0.738 nan 8.280 nan 0.000 0.518 369 G N 2.657 111.510 108.800 0.089 0.000 2.420 369 G HA2 0.431 4.397 3.960 0.009 0.000 0.331 369 G HA3 0.431 4.397 3.960 0.009 0.000 0.331 369 G C -1.446 173.298 174.900 -0.259 0.000 1.168 369 G CA -0.821 44.173 45.100 -0.177 0.000 0.936 369 G HN 0.517 nan 8.290 nan 0.000 0.479 370 D N 0.348 120.452 120.400 -0.493 0.000 2.256 370 D HA 0.552 5.198 4.640 0.009 0.000 0.246 370 D C -0.785 175.110 176.300 -0.677 0.000 1.042 370 D CA 0.174 53.917 54.000 -0.428 0.000 0.841 370 D CB 2.112 42.706 40.800 -0.344 0.000 1.223 370 D HN 0.154 nan 8.370 nan 0.000 0.470 371 F N -0.031 119.860 119.950 -0.097 0.000 2.611 371 F HA 0.469 5.001 4.527 0.008 0.000 0.324 371 F C 0.566 176.324 175.800 -0.070 0.000 1.061 371 F CA -0.663 57.306 58.000 -0.052 0.000 0.954 371 F CB 1.922 40.931 39.000 0.016 0.000 1.301 371 F HN 0.036 nan 8.300 nan 0.000 0.482 372 S N 0.291 116.089 115.700 0.163 0.000 2.599 372 S HA 0.799 5.274 4.470 0.009 0.000 0.294 372 S C -1.342 173.339 174.600 0.135 0.000 1.094 372 S CA -0.779 57.478 58.200 0.094 0.000 0.931 372 S CB 2.296 65.504 63.200 0.014 0.000 1.093 372 S HN 0.297 nan 8.310 nan 0.000 0.488 373 V N 2.564 122.558 119.914 0.133 0.000 2.407 373 V HA 0.478 4.603 4.120 0.009 0.000 0.291 373 V C -1.072 175.046 176.094 0.040 0.000 1.018 373 V CA -0.551 61.835 62.300 0.142 0.000 0.842 373 V CB 1.156 33.137 31.823 0.263 0.000 0.996 373 V HN 0.691 nan 8.190 nan 0.000 0.426 374 I N 4.413 124.959 120.570 -0.040 0.000 2.331 374 I HA 0.758 4.933 4.170 0.009 0.000 0.292 374 I C 0.484 176.575 176.117 -0.043 0.000 0.998 374 I CA 0.277 61.487 61.300 -0.149 0.000 1.267 374 I CB 1.594 39.375 38.000 -0.365 0.000 1.386 374 I HN 0.765 nan 8.210 nan 0.000 0.476 375 A N 6.340 129.153 122.820 -0.012 0.000 2.469 375 A HA 0.747 5.072 4.320 0.009 0.000 0.299 375 A C -0.596 177.024 177.584 0.061 0.000 1.098 375 A CA -0.807 51.247 52.037 0.028 0.000 0.737 375 A CB 1.268 20.297 19.000 0.048 0.000 1.312 375 A HN 0.684 nan 8.150 nan 0.000 0.414 376 M N 2.450 122.096 119.600 0.076 0.000 2.266 376 M HA 0.181 4.666 4.480 0.009 0.000 0.340 376 M C 1.073 177.417 176.300 0.073 0.000 1.486 376 M CA 0.492 55.848 55.300 0.094 0.000 1.209 376 M CB 0.308 32.956 32.600 0.080 0.000 1.714 376 M HN 0.830 nan 8.290 nan 0.000 0.459 377 T N 0.047 114.649 114.554 0.081 0.000 3.081 377 T HA 0.100 4.455 4.350 0.009 0.000 0.255 377 T C 0.255 174.991 174.700 0.061 0.000 1.113 377 T CA 0.121 62.263 62.100 0.069 0.000 1.082 377 T CB -0.000 68.912 68.868 0.073 0.000 0.939 377 T HN 0.702 nan 8.240 nan 0.000 0.506 378 D N 0.785 121.222 120.400 0.062 0.000 2.375 378 D HA 0.188 4.834 4.640 0.009 0.000 0.241 378 D C 0.826 177.142 176.300 0.028 0.000 1.361 378 D CA -0.347 53.681 54.000 0.048 0.000 0.995 378 D CB 2.071 42.906 40.800 0.059 0.000 1.312 378 D HN -0.034 nan 8.370 nan 0.000 0.576 379 V N 3.308 123.221 119.914 -0.001 0.000 2.594 379 V HA -0.165 3.960 4.120 0.009 0.000 0.253 379 V C 2.321 178.365 176.094 -0.083 0.000 1.069 379 V CA 1.690 63.957 62.300 -0.056 0.000 1.082 379 V CB -0.386 31.404 31.823 -0.055 0.000 0.680 379 V HN 0.612 nan 8.190 nan 0.000 0.469 380 E N 0.646 120.831 120.200 -0.025 0.000 2.016 380 E HA -0.178 4.177 4.350 0.009 0.000 0.190 380 E C 2.281 178.886 176.600 0.008 0.000 0.985 380 E CA 1.325 57.721 56.400 -0.007 0.000 0.802 380 E CB -0.199 29.518 29.700 0.028 0.000 0.762 380 E HN 0.530 nan 8.360 nan 0.000 0.448 381 A N 0.127 122.974 122.820 0.045 0.000 1.841 381 A HA 0.084 4.409 4.320 0.009 0.000 0.214 381 A C 1.901 179.572 177.584 0.146 0.000 1.195 381 A CA 1.846 53.942 52.037 0.099 0.000 0.611 381 A CB -0.639 18.424 19.000 0.105 0.000 0.835 381 A HN 0.602 nan 8.150 nan 0.000 0.443 382 G N -2.197 106.678 108.800 0.124 0.000 2.145 382 G HA2 -0.090 3.875 3.960 0.009 0.000 0.145 382 G HA3 -0.090 3.875 3.960 0.009 0.000 0.145 382 G C 0.120 175.238 174.900 0.363 0.000 1.017 382 G CA 0.083 45.311 45.100 0.213 0.000 0.682 382 G HN 0.653 nan 8.290 nan 0.000 0.504 383 T N 1.460 116.144 114.554 0.216 0.000 2.853 383 T HA 0.459 4.814 4.350 0.009 0.000 0.298 383 T C 0.335 175.155 174.700 0.200 0.000 0.978 383 T CA 0.511 62.728 62.100 0.196 0.000 1.152 383 T CB 1.261 70.211 68.868 0.138 0.000 0.914 383 T HN 0.449 nan 8.240 nan 0.000 0.539 384 Q N 2.110 122.050 119.800 0.234 0.000 2.342 384 Q HA 0.576 4.921 4.340 0.009 0.000 0.267 384 Q C -0.513 175.622 176.000 0.225 0.000 1.038 384 Q CA -0.757 55.178 55.803 0.219 0.000 0.832 384 Q CB 2.214 31.114 28.738 0.270 0.000 1.323 384 Q HN 0.645 nan 8.270 nan 0.000 0.448 385 E N 0.519 120.772 120.200 0.088 0.000 2.392 385 E HA 0.266 4.621 4.350 0.009 0.000 0.279 385 E C -1.310 175.247 176.600 -0.071 0.000 0.964 385 E CA -0.780 55.656 56.400 0.061 0.000 0.777 385 E CB 2.112 31.879 29.700 0.112 0.000 1.249 385 E HN 0.209 nan 8.360 nan 0.000 0.449 386 V N 3.379 123.239 119.914 -0.089 0.000 2.425 386 V HA -0.017 4.109 4.120 0.009 0.000 0.276 386 V C 1.252 177.345 176.094 -0.000 0.000 1.017 386 V CA 0.675 62.928 62.300 -0.078 0.000 1.062 386 V CB -0.515 31.284 31.823 -0.040 0.000 0.997 386 V HN 0.626 nan 8.190 nan 0.000 0.476 387 I N 2.397 122.980 120.570 0.022 0.000 3.427 387 I HA 0.552 4.728 4.170 0.009 0.000 0.288 387 I C 0.877 177.009 176.117 0.025 0.000 1.249 387 I CA 0.572 61.898 61.300 0.044 0.000 1.421 387 I CB 0.251 38.299 38.000 0.080 0.000 1.086 387 I HN 0.580 nan 8.210 nan 0.000 0.448 388 G N 0.262 109.085 108.800 0.038 0.000 2.677 388 G HA2 0.507 4.472 3.960 0.009 0.000 0.291 388 G HA3 0.507 4.472 3.960 0.009 0.000 0.291 388 G C -2.224 172.671 174.900 -0.008 0.000 1.435 388 G CA -0.502 44.552 45.100 -0.076 0.000 0.826 388 G HN 0.077 nan 8.290 nan 0.000 0.491 389 D N -1.012 119.284 120.400 -0.173 0.000 2.552 389 D HA 0.497 5.142 4.640 0.009 0.000 0.239 389 D C -1.646 174.602 176.300 -0.086 0.000 1.139 389 D CA -0.239 53.687 54.000 -0.123 0.000 0.914 389 D CB 2.920 43.548 40.800 -0.288 0.000 1.461 389 D HN 0.335 nan 8.370 nan 0.000 0.462 390 Y N 0.251 120.383 120.300 -0.280 0.000 2.512 390 Y HA 0.546 5.101 4.550 0.009 0.000 0.348 390 Y C -1.668 173.907 175.900 -0.541 0.000 0.990 390 Y CA -1.069 56.984 58.100 -0.079 0.000 1.033 390 Y CB 1.340 39.951 38.460 0.252 0.000 1.259 390 Y HN 0.213 nan 8.280 nan 0.000 0.461 391 F N 4.259 123.858 119.950 -0.584 0.000 2.532 391 F HA 0.388 4.921 4.527 0.010 0.000 0.365 391 F C 1.107 176.524 175.800 -0.638 0.000 1.112 391 F CA -0.539 57.201 58.000 -0.434 0.000 1.082 391 F CB 1.458 40.280 39.000 -0.296 0.000 1.319 391 F HN 0.771 nan 8.300 nan 0.000 0.457 392 G N 2.369 111.031 108.800 -0.230 0.000 2.505 392 G HA2 -0.308 3.657 3.960 0.009 0.000 0.220 392 G HA3 -0.308 3.657 3.960 0.009 0.000 0.220 392 G C 1.746 176.636 174.900 -0.018 0.000 1.145 392 G CA 1.050 46.180 45.100 0.050 0.000 0.761 392 G HN 0.532 nan 8.290 nan 0.000 0.571 393 K N 0.303 120.570 120.400 -0.222 0.000 2.001 393 K HA -0.066 4.259 4.320 0.009 0.000 0.208 393 K C 2.541 178.945 176.600 -0.326 0.000 1.048 393 K CA 1.407 57.324 56.287 -0.618 0.000 0.932 393 K CB -0.163 31.921 32.500 -0.695 0.000 0.715 393 K HN 0.419 nan 8.250 nan 0.000 0.437 394 E N -0.821 119.247 120.200 -0.219 0.000 2.153 394 E HA -0.097 4.259 4.350 0.009 0.000 0.194 394 E C 0.889 177.420 176.600 -0.115 0.000 0.988 394 E CA 0.741 57.044 56.400 -0.162 0.000 0.811 394 E CB -0.070 29.532 29.700 -0.163 0.000 0.746 394 E HN 0.616 nan 8.360 nan 0.000 0.466 395 G N 2.190 110.894 108.800 -0.159 0.000 2.198 395 G HA2 -0.330 3.635 3.960 0.009 0.000 0.257 395 G HA3 -0.330 3.635 3.960 0.009 0.000 0.257 395 G C -0.015 174.897 174.900 0.021 0.000 1.042 395 G CA 0.594 45.659 45.100 -0.060 0.000 0.791 395 G HN 0.365 nan 8.290 nan 0.000 0.502 396 R N -1.568 118.882 120.500 -0.085 0.000 2.574 396 R HA 0.757 5.102 4.340 0.009 0.000 0.288 396 R C -0.835 175.614 176.300 0.249 0.000 1.004 396 R CA -1.280 54.901 56.100 0.136 0.000 0.895 396 R CB 1.343 31.688 30.300 0.076 0.000 1.191 396 R HN 0.409 nan 8.270 nan 0.000 0.444 397 F N 2.902 123.041 119.950 0.315 0.000 2.399 397 F HA 0.419 4.951 4.527 0.008 0.000 0.334 397 F C -0.751 175.141 175.800 0.153 0.000 1.097 397 F CA -0.417 57.780 58.000 0.328 0.000 1.076 397 F CB 1.415 40.584 39.000 0.282 0.000 1.162 397 F HN 0.794 nan 8.300 nan 0.000 0.495 398 E N 6.486 126.217 120.200 -0.782 0.000 2.311 398 E HA 0.285 4.640 4.350 0.009 0.000 0.281 398 E C -1.494 174.677 176.600 -0.714 0.000 0.905 398 E CA -1.104 54.943 56.400 -0.588 0.000 0.778 398 E CB 1.335 30.939 29.700 -0.161 0.000 1.240 398 E HN 0.463 nan 8.360 nan 0.000 0.410 399 M N 2.140 121.397 119.600 -0.572 0.000 2.245 399 M HA 0.185 4.671 4.480 0.009 0.000 0.330 399 M C 0.461 176.665 176.300 -0.160 0.000 1.098 399 M CA 0.279 55.388 55.300 -0.318 0.000 1.172 399 M CB -0.011 32.508 32.600 -0.136 0.000 1.467 399 M HN 0.578 nan 8.290 nan 0.000 0.454 400 R N 2.186 122.633 120.500 -0.088 0.000 2.351 400 R HA 0.250 4.596 4.340 0.009 0.000 0.318 400 R C -1.766 174.521 176.300 -0.021 0.000 1.055 400 R CA -1.273 54.804 56.100 -0.038 0.000 0.968 400 R CB -0.519 29.776 30.300 -0.009 0.000 0.974 400 R HN 0.484 nan 8.270 nan 0.000 0.439 401 P HA 0.000 nan 4.420 nan 0.000 0.216 401 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 401 P CB 0.000 31.691 31.700 -0.015 0.000 0.726