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 1zal_1_C DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AADESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAKWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVEPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLKP NMVTPGHACT QKYSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGVTFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTPSGQAGA DATA SEQUENCE AASESLFISN HAY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.169 177.300 -0.219 0.000 1.155 1 P CA 0.000 63.075 63.100 -0.042 0.000 0.800 1 P CB 0.000 31.652 31.700 -0.081 0.000 0.726 2 H N 0.454 119.482 119.070 -0.069 0.000 2.469 2 H HA 0.597 5.152 4.556 -0.001 0.000 0.342 2 H C -0.059 175.054 175.328 -0.359 0.000 1.115 2 H CA -0.290 55.642 56.048 -0.193 0.000 1.204 2 H CB 1.919 31.559 29.762 -0.204 0.000 1.492 2 H HN -0.078 nan 8.280 nan 0.000 0.499 3 S N 2.109 117.640 115.700 -0.282 0.000 2.545 3 S HA 0.155 4.624 4.470 -0.001 0.000 0.275 3 S C -0.607 173.681 174.600 -0.521 0.000 1.299 3 S CA -0.504 57.507 58.200 -0.315 0.000 1.048 3 S CB 0.140 63.233 63.200 -0.179 0.000 0.938 3 S HN 0.667 nan 8.310 nan 0.000 0.496 4 H N 3.841 122.845 119.070 -0.109 0.000 2.429 4 H HA 0.281 4.837 4.556 0.000 0.000 0.231 4 H C -2.459 172.803 175.328 -0.110 0.000 1.416 4 H CA -1.527 54.468 56.048 -0.089 0.000 1.443 4 H CB -0.037 29.674 29.762 -0.085 0.000 1.591 4 H HN 0.524 nan 8.280 nan 0.000 0.507 5 P HA -0.099 nan 4.420 nan 0.000 0.255 5 P C 0.846 178.133 177.300 -0.021 0.000 1.132 5 P CA 0.338 63.415 63.100 -0.038 0.000 0.766 5 P CB 0.593 32.271 31.700 -0.038 0.000 0.715 6 A N 4.084 126.890 122.820 -0.023 0.000 2.072 6 A HA 0.112 4.431 4.320 -0.001 0.000 0.216 6 A C 0.667 178.238 177.584 -0.022 0.000 1.156 6 A CA 0.895 52.932 52.037 0.000 0.000 0.701 6 A CB -0.106 18.919 19.000 0.043 0.000 0.816 6 A HN 0.504 nan 8.150 nan 0.000 0.458 7 L N -0.111 121.077 121.223 -0.058 0.000 2.422 7 L HA 0.388 4.728 4.340 -0.001 0.000 0.264 7 L C 0.173 176.978 176.870 -0.109 0.000 0.984 7 L CA -0.844 53.938 54.840 -0.095 0.000 0.819 7 L CB 2.348 44.305 42.059 -0.169 0.000 1.330 7 L HN 0.207 nan 8.230 nan 0.000 0.410 8 T N -2.039 112.461 114.554 -0.091 0.000 2.849 8 T HA 0.303 4.652 4.350 -0.001 0.000 0.284 8 T C -2.062 172.573 174.700 -0.107 0.000 1.004 8 T CA -1.642 60.410 62.100 -0.079 0.000 1.021 8 T CB 1.333 70.170 68.868 -0.052 0.000 1.013 8 T HN 0.317 nan 8.240 nan 0.000 0.527 9 P HA -0.046 nan 4.420 nan 0.000 0.218 9 P C 1.134 178.391 177.300 -0.071 0.000 1.148 9 P CA 0.918 63.968 63.100 -0.083 0.000 0.822 9 P CB 0.069 31.739 31.700 -0.050 0.000 0.784 10 E N -0.645 119.523 120.200 -0.054 0.000 2.072 10 E HA -0.144 4.205 4.350 -0.001 0.000 0.190 10 E C 2.117 178.694 176.600 -0.038 0.000 0.982 10 E CA 1.102 57.481 56.400 -0.035 0.000 0.803 10 E CB -0.794 28.892 29.700 -0.024 0.000 0.755 10 E HN 0.368 nan 8.360 nan 0.000 0.453 11 Q N 0.410 120.175 119.800 -0.058 0.000 2.119 11 Q HA -0.088 4.251 4.340 -0.001 0.000 0.201 11 Q C 1.987 177.940 176.000 -0.078 0.000 0.972 11 Q CA 1.135 56.905 55.803 -0.054 0.000 0.847 11 Q CB -0.065 28.635 28.738 -0.064 0.000 0.903 11 Q HN 0.165 nan 8.270 nan 0.000 0.433 12 K N 0.854 121.141 120.400 -0.188 0.000 2.026 12 K HA -0.171 4.148 4.320 -0.001 0.000 0.208 12 K C 2.087 178.696 176.600 0.014 0.000 1.048 12 K CA 1.092 57.179 56.287 -0.333 0.000 0.929 12 K CB -0.089 32.037 32.500 -0.623 0.000 0.713 12 K HN 0.035 nan 8.250 nan 0.000 0.439 13 K N 1.527 121.930 120.400 0.005 0.000 2.063 13 K HA -0.243 4.076 4.320 -0.001 0.000 0.208 13 K C 2.127 178.769 176.600 0.070 0.000 1.048 13 K CA 1.760 58.078 56.287 0.052 0.000 0.928 13 K CB 0.016 32.525 32.500 0.015 0.000 0.713 13 K HN 0.164 nan 8.250 nan 0.000 0.442 14 E N 0.630 120.860 120.200 0.050 0.000 2.051 14 E HA -0.213 4.136 4.350 -0.001 0.000 0.192 14 E C 2.101 178.757 176.600 0.093 0.000 0.991 14 E CA 1.292 57.726 56.400 0.057 0.000 0.799 14 E CB -0.111 29.613 29.700 0.040 0.000 0.748 14 E HN 0.332 nan 8.360 nan 0.000 0.449 15 L N 0.488 121.787 121.223 0.126 0.000 2.046 15 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 15 L C 2.857 179.840 176.870 0.189 0.000 1.077 15 L CA 1.239 56.179 54.840 0.167 0.000 0.747 15 L CB -0.518 41.683 42.059 0.236 0.000 0.896 15 L HN 0.198 nan 8.230 nan 0.000 0.432 16 S N -0.270 115.586 115.700 0.260 0.000 2.356 16 S HA -0.202 4.267 4.470 -0.001 0.000 0.223 16 S C 1.656 176.407 174.600 0.252 0.000 1.032 16 S CA 1.622 59.976 58.200 0.256 0.000 1.005 16 S CB -0.206 63.153 63.200 0.265 0.000 0.867 16 S HN 0.393 nan 8.310 nan 0.000 0.449 17 D N 1.327 121.809 120.400 0.136 0.000 2.117 17 D HA -0.068 4.571 4.640 -0.001 0.000 0.197 17 D C 2.022 178.381 176.300 0.098 0.000 0.987 17 D CA 0.913 54.964 54.000 0.085 0.000 0.829 17 D CB -0.343 40.481 40.800 0.040 0.000 0.961 17 D HN 0.355 nan 8.370 nan 0.000 0.460 18 I N 1.400 122.022 120.570 0.087 0.000 2.127 18 I HA -0.227 3.942 4.170 -0.001 0.000 0.241 18 I C 2.549 178.673 176.117 0.012 0.000 1.075 18 I CA 0.888 62.223 61.300 0.058 0.000 1.334 18 I CB -1.435 36.611 38.000 0.076 0.000 1.040 18 I HN -0.100 nan 8.210 nan 0.000 0.405 19 A N 0.119 122.945 122.820 0.011 0.000 1.917 19 A HA -0.266 4.053 4.320 -0.001 0.000 0.219 19 A C 2.176 179.680 177.584 -0.133 0.000 1.182 19 A CA 2.048 54.027 52.037 -0.097 0.000 0.633 19 A CB -1.164 17.771 19.000 -0.109 0.000 0.819 19 A HN 0.512 nan 8.150 nan 0.000 0.448 20 H N -0.874 118.154 119.070 -0.070 0.000 2.389 20 H HA 0.022 4.577 4.556 -0.002 0.000 0.299 20 H C 2.330 177.613 175.328 -0.075 0.000 1.081 20 H CA 1.529 57.538 56.048 -0.065 0.000 1.345 20 H CB -0.025 29.714 29.762 -0.038 0.000 1.393 20 H HN 0.408 nan 8.280 nan 0.000 0.520 21 R N 0.085 120.615 120.500 0.051 0.000 2.096 21 R HA -0.088 4.251 4.340 -0.001 0.000 0.235 21 R C 2.130 178.387 176.300 -0.071 0.000 1.127 21 R CA 1.381 57.480 56.100 -0.002 0.000 0.968 21 R CB -0.274 30.029 30.300 0.004 0.000 0.861 21 R HN 0.354 nan 8.270 nan 0.000 0.440 22 I N 0.714 121.200 120.570 -0.140 0.000 2.226 22 I HA -0.191 3.978 4.170 -0.001 0.000 0.245 22 I C 1.788 177.754 176.117 -0.251 0.000 1.100 22 I CA 1.186 62.336 61.300 -0.251 0.000 1.374 22 I CB -0.059 37.681 38.000 -0.435 0.000 1.057 22 I HN 0.031 nan 8.210 nan 0.000 0.413 23 V N -1.428 118.355 119.914 -0.218 0.000 3.099 23 V HA 0.538 4.658 4.120 -0.001 0.000 0.356 23 V C 0.850 176.871 176.094 -0.121 0.000 1.364 23 V CA -0.764 61.413 62.300 -0.206 0.000 1.229 23 V CB -1.093 30.596 31.823 -0.223 0.000 1.227 23 V HN 0.164 nan 8.190 nan 0.000 0.493 24 A N 1.476 124.247 122.820 -0.081 0.000 2.507 24 A HA 0.453 4.772 4.320 -0.001 0.000 0.235 24 A C -1.934 175.632 177.584 -0.030 0.000 1.070 24 A CA -0.712 51.307 52.037 -0.030 0.000 0.768 24 A CB -0.702 18.289 19.000 -0.016 0.000 1.011 24 A HN 0.499 nan 8.150 nan 0.000 0.502 25 P HA 0.131 nan 4.420 nan 0.000 0.257 25 P C 1.020 178.326 177.300 0.009 0.000 1.162 25 P CA 2.241 65.344 63.100 0.006 0.000 0.762 25 P CB 0.188 31.896 31.700 0.013 0.000 0.753 26 G N 2.224 111.038 108.800 0.023 0.000 2.176 26 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.253 26 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.253 26 G C 0.021 174.950 174.900 0.049 0.000 0.979 26 G CA -0.131 44.997 45.100 0.046 0.000 0.641 26 G HN 0.534 nan 8.290 nan 0.000 0.530 27 K N 0.212 120.599 120.400 -0.022 0.000 2.156 27 K HA 0.662 4.981 4.320 -0.001 0.000 0.254 27 K C 0.513 176.907 176.600 -0.343 0.000 0.950 27 K CA -0.156 56.072 56.287 -0.098 0.000 0.849 27 K CB 2.040 34.477 32.500 -0.105 0.000 1.100 27 K HN 0.342 nan 8.250 nan 0.000 0.434 28 G N 1.172 109.566 108.800 -0.676 0.000 3.086 28 G HA2 0.584 4.543 3.960 -0.001 0.000 0.282 28 G HA3 0.584 4.543 3.960 -0.001 0.000 0.282 28 G C -1.306 173.009 174.900 -0.976 0.000 1.343 28 G CA -0.559 43.553 45.100 -1.646 0.000 0.895 28 G HN 0.319 nan 8.290 nan 0.000 0.557 29 I N 0.687 120.723 120.570 -0.892 0.000 2.474 29 I HA 0.370 4.539 4.170 -0.001 0.000 0.294 29 I C -0.757 175.388 176.117 0.047 0.000 1.005 29 I CA -0.877 60.264 61.300 -0.264 0.000 1.113 29 I CB 1.430 39.318 38.000 -0.187 0.000 1.289 29 I HN 0.358 nan 8.210 nan 0.000 0.436 30 L N 6.464 127.770 121.223 0.138 0.000 2.260 30 L HA 0.626 4.965 4.340 -0.001 0.000 0.289 30 L C 0.223 177.169 176.870 0.127 0.000 1.057 30 L CA -0.116 54.843 54.840 0.199 0.000 0.811 30 L CB 0.844 43.004 42.059 0.168 0.000 1.184 30 L HN 0.676 nan 8.230 nan 0.000 0.429 31 A N 5.002 127.909 122.820 0.145 0.000 2.621 31 A HA 0.694 5.013 4.320 -0.001 0.000 0.329 31 A C 0.587 178.206 177.584 0.058 0.000 1.458 31 A CA 0.121 52.222 52.037 0.108 0.000 1.052 31 A CB -0.071 19.012 19.000 0.138 0.000 1.142 31 A HN 1.086 nan 8.150 nan 0.000 0.523 32 A N 2.689 125.512 122.820 0.005 0.000 2.701 32 A HA 0.325 4.645 4.320 -0.001 0.000 0.297 32 A C 0.542 178.122 177.584 -0.006 0.000 1.197 32 A CA 0.169 52.183 52.037 -0.038 0.000 0.963 32 A CB -0.071 18.836 19.000 -0.155 0.000 1.175 32 A HN 0.718 nan 8.150 nan 0.000 0.531 33 D N -0.014 120.402 120.400 0.028 0.000 2.434 33 D HA 0.050 4.689 4.640 -0.001 0.000 0.232 33 D C -0.562 175.763 176.300 0.043 0.000 1.166 33 D CA -0.105 53.940 54.000 0.075 0.000 0.830 33 D CB -0.103 40.737 40.800 0.067 0.000 0.960 33 D HN 0.363 nan 8.370 nan 0.000 0.497 34 E N 1.082 121.267 120.200 -0.024 0.000 2.366 34 E HA 0.126 4.475 4.350 -0.001 0.000 0.266 34 E C 0.564 176.929 176.600 -0.392 0.000 1.015 34 E CA -0.194 56.132 56.400 -0.123 0.000 0.906 34 E CB 0.733 30.397 29.700 -0.061 0.000 0.979 34 E HN 0.262 nan 8.360 nan 0.000 0.443 35 S N 1.689 117.055 115.700 -0.557 0.000 2.580 35 S HA -0.066 4.403 4.470 -0.001 0.000 0.266 35 S C 1.429 175.601 174.600 -0.714 0.000 1.354 35 S CA -0.114 57.394 58.200 -1.153 0.000 1.008 35 S CB 1.253 64.102 63.200 -0.584 0.000 0.898 35 S HN 0.670 nan 8.310 nan 0.000 0.555 36 T N 1.221 115.371 114.554 -0.673 0.000 2.699 36 T HA -0.086 4.263 4.350 -0.001 0.000 0.268 36 T C 1.888 176.499 174.700 -0.149 0.000 1.036 36 T CA 2.141 64.095 62.100 -0.243 0.000 1.147 36 T CB -1.384 67.445 68.868 -0.065 0.000 0.862 36 T HN 0.848 nan 8.240 nan 0.000 0.446 37 G N -0.394 108.318 108.800 -0.147 0.000 2.408 37 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.217 37 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.217 37 G C 1.937 176.783 174.900 -0.091 0.000 1.150 37 G CA 1.171 46.217 45.100 -0.090 0.000 0.776 37 G HN 0.576 nan 8.290 nan 0.000 0.542 38 S N -0.056 115.569 115.700 -0.127 0.000 2.387 38 S HA -0.036 4.433 4.470 -0.001 0.000 0.226 38 S C 2.215 176.770 174.600 -0.076 0.000 1.026 38 S CA 0.817 58.959 58.200 -0.096 0.000 0.972 38 S CB -0.188 62.946 63.200 -0.111 0.000 0.814 38 S HN 0.173 nan 8.310 nan 0.000 0.477 39 I N 1.799 122.312 120.570 -0.095 0.000 3.001 39 I HA 0.171 4.340 4.170 -0.001 0.000 0.268 39 I C 2.065 178.162 176.117 -0.033 0.000 1.267 39 I CA 0.657 61.929 61.300 -0.047 0.000 1.472 39 I CB -0.538 37.443 38.000 -0.032 0.000 1.089 39 I HN 0.319 nan 8.210 nan 0.000 0.468 40 A N 0.131 122.926 122.820 -0.042 0.000 1.898 40 A HA -0.189 4.130 4.320 -0.001 0.000 0.216 40 A C 2.311 179.875 177.584 -0.033 0.000 1.181 40 A CA 1.478 53.496 52.037 -0.030 0.000 0.620 40 A CB -0.449 18.533 19.000 -0.030 0.000 0.819 40 A HN 0.408 nan 8.150 nan 0.000 0.442 41 K N -0.737 119.642 120.400 -0.035 0.000 2.147 41 K HA -0.090 4.229 4.320 -0.001 0.000 0.205 41 K C 2.203 178.782 176.600 -0.035 0.000 1.049 41 K CA 1.030 57.298 56.287 -0.032 0.000 0.936 41 K CB -0.118 32.365 32.500 -0.027 0.000 0.722 41 K HN 0.232 nan 8.250 nan 0.000 0.446 42 R N 0.887 121.365 120.500 -0.037 0.000 2.073 42 R HA 0.000 4.339 4.340 -0.001 0.000 0.229 42 R C 2.316 178.573 176.300 -0.073 0.000 1.120 42 R CA 1.031 57.102 56.100 -0.049 0.000 0.967 42 R CB -0.698 29.574 30.300 -0.047 0.000 0.862 42 R HN 0.237 nan 8.270 nan 0.000 0.436 43 L N 1.052 122.236 121.223 -0.066 0.000 2.141 43 L HA -0.132 4.207 4.340 -0.001 0.000 0.209 43 L C 2.400 179.219 176.870 -0.086 0.000 1.094 43 L CA 0.984 55.779 54.840 -0.075 0.000 0.763 43 L CB -0.395 41.647 42.059 -0.029 0.000 0.908 43 L HN 0.089 nan 8.230 nan 0.000 0.437 44 Q N -0.137 119.625 119.800 -0.063 0.000 2.230 44 Q HA -0.109 4.230 4.340 -0.001 0.000 0.202 44 Q C 2.439 178.401 176.000 -0.064 0.000 0.963 44 Q CA 1.600 57.367 55.803 -0.060 0.000 0.866 44 Q CB -0.274 28.438 28.738 -0.043 0.000 0.931 44 Q HN 0.600 nan 8.270 nan 0.000 0.452 45 S N 0.360 116.024 115.700 -0.061 0.000 2.515 45 S HA -0.033 4.436 4.470 -0.001 0.000 0.231 45 S C 1.549 176.108 174.600 -0.069 0.000 0.987 45 S CA 0.526 58.693 58.200 -0.054 0.000 0.936 45 S CB -0.421 62.755 63.200 -0.042 0.000 0.766 45 S HN 0.517 nan 8.310 nan 0.000 0.528 46 I N -3.267 117.243 120.570 -0.100 0.000 3.658 46 I HA 0.596 4.765 4.170 -0.001 0.000 0.328 46 I C 0.771 176.787 176.117 -0.168 0.000 1.567 46 I CA -0.430 60.789 61.300 -0.134 0.000 1.078 46 I CB -0.164 37.732 38.000 -0.172 0.000 1.267 46 I HN 0.148 nan 8.210 nan 0.000 0.495 47 G N 2.036 110.760 108.800 -0.127 0.000 2.393 47 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.299 47 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.299 47 G C -0.051 174.755 174.900 -0.158 0.000 0.990 47 G CA 0.853 45.879 45.100 -0.122 0.000 1.118 47 G HN 0.538 nan 8.290 nan 0.000 0.513 48 T N -0.261 114.193 114.554 -0.166 0.000 2.824 48 T HA 0.445 4.794 4.350 -0.001 0.000 0.282 48 T C 0.101 174.742 174.700 -0.099 0.000 0.993 48 T CA -0.569 61.419 62.100 -0.186 0.000 0.967 48 T CB 2.057 70.742 68.868 -0.305 0.000 0.960 48 T HN 0.442 nan 8.240 nan 0.000 0.441 49 E N 2.348 122.505 120.200 -0.072 0.000 2.376 49 E HA -0.000 4.349 4.350 -0.001 0.000 0.266 49 E C 0.029 176.631 176.600 0.004 0.000 1.009 49 E CA -0.268 56.114 56.400 -0.030 0.000 0.902 49 E CB 0.364 30.051 29.700 -0.022 0.000 0.972 49 E HN 0.436 nan 8.360 nan 0.000 0.439 50 N N 3.655 122.361 118.700 0.010 0.000 2.895 50 N HA 0.018 4.757 4.740 -0.001 0.000 0.277 50 N C -1.259 174.282 175.510 0.052 0.000 1.185 50 N CA -0.098 52.973 53.050 0.035 0.000 1.106 50 N CB 0.208 38.705 38.487 0.017 0.000 1.422 50 N HN 0.428 nan 8.380 nan 0.000 0.521 51 T N -1.570 113.030 114.554 0.076 0.000 2.940 51 T HA 0.257 4.606 4.350 -0.001 0.000 0.288 51 T C 0.970 175.740 174.700 0.117 0.000 1.033 51 T CA -0.827 61.322 62.100 0.083 0.000 1.033 51 T CB 1.636 70.548 68.868 0.072 0.000 1.079 51 T HN 0.375 nan 8.240 nan 0.000 0.496 52 E N 0.024 120.292 120.200 0.114 0.000 2.118 52 E HA -0.221 4.128 4.350 -0.001 0.000 0.195 52 E C 1.656 178.354 176.600 0.165 0.000 0.992 52 E CA 1.072 57.556 56.400 0.140 0.000 0.804 52 E CB 0.060 29.834 29.700 0.124 0.000 0.741 52 E HN 0.663 nan 8.360 nan 0.000 0.458 53 E N 0.670 120.960 120.200 0.150 0.000 2.072 53 E HA -0.130 4.220 4.350 -0.001 0.000 0.191 53 E C 1.806 178.557 176.600 0.251 0.000 0.985 53 E CA 0.638 57.144 56.400 0.177 0.000 0.801 53 E CB -0.180 29.598 29.700 0.131 0.000 0.750 53 E HN 0.301 nan 8.360 nan 0.000 0.452 54 N N 0.618 119.466 118.700 0.247 0.000 2.188 54 N HA -0.093 4.646 4.740 -0.001 0.000 0.184 54 N C 1.868 177.626 175.510 0.414 0.000 1.018 54 N CA 0.656 53.929 53.050 0.372 0.000 0.858 54 N CB -0.175 38.492 38.487 0.300 0.000 0.989 54 N HN 0.167 nan 8.380 nan 0.000 0.426 55 R N 0.811 121.488 120.500 0.295 0.000 2.081 55 R HA -0.016 4.323 4.340 -0.001 0.000 0.235 55 R C 2.296 178.747 176.300 0.252 0.000 1.131 55 R CA 0.796 57.057 56.100 0.268 0.000 0.960 55 R CB -0.203 30.222 30.300 0.208 0.000 0.856 55 R HN 0.218 nan 8.270 nan 0.000 0.436 56 R N 0.194 120.854 120.500 0.268 0.000 2.073 56 R HA -0.161 4.178 4.340 -0.001 0.000 0.234 56 R C 2.118 178.572 176.300 0.256 0.000 1.134 56 R CA 1.507 57.786 56.100 0.300 0.000 0.952 56 R CB -0.324 30.144 30.300 0.279 0.000 0.850 56 R HN 0.138 nan 8.270 nan 0.000 0.433 57 F N 0.373 120.401 119.950 0.129 0.000 2.126 57 F HA -0.265 4.261 4.527 -0.002 0.000 0.299 57 F C 2.066 177.762 175.800 -0.173 0.000 1.096 57 F CA 1.647 59.671 58.000 0.040 0.000 1.255 57 F CB -0.532 38.545 39.000 0.128 0.000 0.997 57 F HN 0.094 nan 8.300 nan 0.000 0.479 58 Y N 0.988 121.114 120.300 -0.290 0.000 2.163 58 Y HA -0.163 4.386 4.550 -0.002 0.000 0.288 58 Y C 2.484 178.085 175.900 -0.498 0.000 1.136 58 Y CA 1.725 59.444 58.100 -0.636 0.000 1.147 58 Y CB -0.685 37.531 38.460 -0.406 0.000 0.987 58 Y HN -0.130 nan 8.280 nan 0.000 0.509 59 R N 0.581 120.807 120.500 -0.456 0.000 2.081 59 R HA -0.189 4.151 4.340 -0.001 0.000 0.235 59 R C 2.427 178.255 176.300 -0.788 0.000 1.131 59 R CA 1.760 57.471 56.100 -0.648 0.000 0.960 59 R CB -0.933 29.085 30.300 -0.470 0.000 0.856 59 R HN 0.630 nan 8.270 nan 0.000 0.436 60 Q N 0.337 119.774 119.800 -0.604 0.000 2.096 60 Q HA -0.168 4.171 4.340 -0.001 0.000 0.204 60 Q C 2.017 177.701 176.000 -0.527 0.000 0.982 60 Q CA 1.730 57.253 55.803 -0.466 0.000 0.850 60 Q CB -0.267 28.390 28.738 -0.134 0.000 0.901 60 Q HN 0.445 nan 8.270 nan 0.000 0.422 61 L N 0.239 121.048 121.223 -0.691 0.000 2.013 61 L HA -0.242 4.098 4.340 -0.001 0.000 0.212 61 L C 2.171 178.728 176.870 -0.522 0.000 1.073 61 L CA 1.443 55.900 54.840 -0.639 0.000 0.753 61 L CB -0.192 41.407 42.059 -0.765 0.000 0.890 61 L HN 0.369 nan 8.230 nan 0.000 0.432 62 L N -0.735 120.069 121.223 -0.699 0.000 2.044 62 L HA -0.206 4.133 4.340 -0.001 0.000 0.205 62 L C 2.531 179.089 176.870 -0.520 0.000 1.075 62 L CA 1.057 55.425 54.840 -0.786 0.000 0.747 62 L CB -0.516 40.937 42.059 -1.010 0.000 0.903 62 L HN 0.299 nan 8.230 nan 0.000 0.435 63 L N -0.356 120.573 121.223 -0.490 0.000 2.131 63 L HA -0.141 4.198 4.340 -0.001 0.000 0.210 63 L C 2.237 179.007 176.870 -0.167 0.000 1.092 63 L CA 1.683 56.327 54.840 -0.327 0.000 0.759 63 L CB -0.983 40.796 42.059 -0.467 0.000 0.903 63 L HN 0.446 nan 8.230 nan 0.000 0.435 64 T N -2.544 111.908 114.554 -0.171 0.000 3.235 64 T HA 0.449 4.798 4.350 -0.001 0.000 0.251 64 T C 0.727 175.401 174.700 -0.043 0.000 1.060 64 T CA -0.064 61.988 62.100 -0.080 0.000 0.949 64 T CB -0.177 68.647 68.868 -0.074 0.000 1.020 64 T HN 0.196 nan 8.240 nan 0.000 0.564 65 A N 2.634 125.448 122.820 -0.010 0.000 2.507 65 A HA 0.383 4.702 4.320 -0.001 0.000 0.235 65 A C 0.572 178.176 177.584 0.034 0.000 1.070 65 A CA -0.334 51.735 52.037 0.053 0.000 0.768 65 A CB -0.340 18.786 19.000 0.210 0.000 1.011 65 A HN 0.788 nan 8.150 nan 0.000 0.502 66 D N 0.692 121.105 120.400 0.022 0.000 2.370 66 D HA -0.018 4.621 4.640 -0.001 0.000 0.235 66 D C 0.136 176.442 176.300 0.009 0.000 1.228 66 D CA 0.139 54.146 54.000 0.012 0.000 0.884 66 D CB 0.410 41.215 40.800 0.008 0.000 1.201 66 D HN 0.448 nan 8.370 nan 0.000 0.456 67 D N 0.113 120.517 120.400 0.007 0.000 2.393 67 D HA -0.147 4.492 4.640 -0.001 0.000 0.220 67 D C 1.655 177.955 176.300 -0.001 0.000 0.974 67 D CA 0.598 54.602 54.000 0.006 0.000 0.931 67 D CB -0.083 40.721 40.800 0.006 0.000 0.889 67 D HN 0.452 nan 8.370 nan 0.000 0.512 68 R N 0.172 120.667 120.500 -0.009 0.000 2.120 68 R HA -0.086 4.253 4.340 -0.001 0.000 0.234 68 R C 2.342 178.623 176.300 -0.031 0.000 1.123 68 R CA 0.912 57.001 56.100 -0.020 0.000 0.975 68 R CB -0.100 30.183 30.300 -0.029 0.000 0.866 68 R HN 0.237 nan 8.270 nan 0.000 0.446 69 V N -1.252 118.639 119.914 -0.039 0.000 3.041 69 V HA -0.068 4.051 4.120 -0.001 0.000 0.260 69 V C 1.240 177.334 176.094 0.000 0.000 1.105 69 V CA 1.225 63.496 62.300 -0.049 0.000 1.125 69 V CB -0.437 31.349 31.823 -0.061 0.000 0.730 69 V HN 0.095 nan 8.190 nan 0.000 0.479 70 N N 2.438 121.142 118.700 0.008 0.000 2.037 70 N HA -0.111 4.628 4.740 -0.001 0.000 0.196 70 N C -0.340 175.178 175.510 0.014 0.000 1.034 70 N CA 2.551 55.609 53.050 0.014 0.000 0.861 70 N CB -1.767 36.727 38.487 0.011 0.000 1.039 70 N HN 0.521 nan 8.380 nan 0.000 0.427 71 P HA 0.164 nan 4.420 nan 0.000 0.245 71 P C 0.433 177.748 177.300 0.024 0.000 1.212 71 P CA 0.649 63.757 63.100 0.013 0.000 0.774 71 P CB 0.060 31.767 31.700 0.012 0.000 0.999 72 C N -0.942 118.378 119.300 0.034 0.000 2.527 72 C HA 0.241 4.701 4.460 -0.001 0.000 0.280 72 C C 1.150 176.208 174.990 0.114 0.000 1.353 72 C CA 0.001 59.069 59.018 0.084 0.000 1.749 72 C CB -0.685 27.089 27.740 0.057 0.000 2.088 72 C HN 0.070 nan 8.230 nan 0.000 0.508 73 I N 1.764 122.374 120.570 0.067 0.000 2.307 73 I HA 0.361 4.530 4.170 -0.001 0.000 0.289 73 I C 1.353 177.460 176.117 -0.017 0.000 1.021 73 I CA 0.117 61.445 61.300 0.046 0.000 1.224 73 I CB 0.925 38.985 38.000 0.101 0.000 1.376 73 I HN 0.231 nan 8.210 nan 0.000 0.470 74 G N 4.101 112.843 108.800 -0.098 0.000 2.603 74 G HA2 0.426 4.385 3.960 -0.001 0.000 0.214 74 G HA3 0.426 4.385 3.960 -0.001 0.000 0.214 74 G C 0.585 175.433 174.900 -0.087 0.000 1.140 74 G CA 0.557 45.592 45.100 -0.109 0.000 0.800 74 G HN 0.759 nan 8.290 nan 0.000 0.533 75 G N -1.576 107.183 108.800 -0.068 0.000 2.673 75 G HA2 0.480 4.439 3.960 -0.001 0.000 0.292 75 G HA3 0.480 4.439 3.960 -0.001 0.000 0.292 75 G C -2.137 172.863 174.900 0.165 0.000 1.450 75 G CA -0.395 44.752 45.100 0.077 0.000 0.837 75 G HN 0.373 nan 8.290 nan 0.000 0.505 76 V N 1.393 121.463 119.914 0.260 0.000 2.525 76 V HA 0.416 4.535 4.120 -0.001 0.000 0.299 76 V C -0.165 175.966 176.094 0.061 0.000 1.034 76 V CA -0.564 61.811 62.300 0.125 0.000 0.863 76 V CB 1.506 33.333 31.823 0.007 0.000 0.999 76 V HN 0.674 nan 8.190 nan 0.000 0.423 77 I N 5.853 126.459 120.570 0.060 0.000 2.371 77 I HA 0.417 4.586 4.170 -0.001 0.000 0.290 77 I C -0.351 175.708 176.117 -0.097 0.000 1.028 77 I CA -0.100 61.156 61.300 -0.072 0.000 1.345 77 I CB 0.856 38.882 38.000 0.043 0.000 1.407 77 I HN 0.351 nan 8.210 nan 0.000 0.501 78 L N 5.610 126.732 121.223 -0.168 0.000 2.319 78 L HA 0.518 4.857 4.340 -0.001 0.000 0.267 78 L C -0.446 176.398 176.870 -0.043 0.000 1.011 78 L CA -0.798 53.976 54.840 -0.110 0.000 0.818 78 L CB 2.005 43.963 42.059 -0.169 0.000 1.316 78 L HN 0.401 nan 8.230 nan 0.000 0.432 79 F N -0.141 119.752 119.950 -0.095 0.000 2.371 79 F HA 0.232 4.758 4.527 -0.001 0.000 0.329 79 F C 1.450 177.251 175.800 0.003 0.000 1.107 79 F CA -0.055 57.926 58.000 -0.032 0.000 1.137 79 F CB 0.826 39.836 39.000 0.016 0.000 1.214 79 F HN 0.539 nan 8.300 nan 0.000 0.536 80 H N 1.899 120.430 119.070 -0.898 0.000 2.272 80 H HA -0.262 4.294 4.556 -0.001 0.000 0.289 80 H C 2.178 177.394 175.328 -0.187 0.000 1.100 80 H CA 2.701 58.443 56.048 -0.510 0.000 1.209 80 H CB -0.123 29.328 29.762 -0.518 0.000 1.348 80 H HN 0.841 nan 8.280 nan 0.000 0.481 81 E N -1.009 119.168 120.200 -0.039 0.000 2.086 81 E HA -0.234 4.115 4.350 -0.001 0.000 0.200 81 E C 1.970 178.691 176.600 0.202 0.000 1.012 81 E CA 2.202 58.748 56.400 0.243 0.000 0.812 81 E CB -0.126 29.817 29.700 0.404 0.000 0.743 81 E HN 0.636 nan 8.360 nan 0.000 0.453 82 T N 1.393 116.058 114.554 0.184 0.000 2.867 82 T HA -0.147 4.203 4.350 -0.001 0.000 0.268 82 T C 1.765 176.517 174.700 0.087 0.000 1.057 82 T CA 0.950 63.166 62.100 0.193 0.000 1.136 82 T CB -0.252 68.697 68.868 0.135 0.000 0.874 82 T HN 0.137 nan 8.240 nan 0.000 0.466 83 L N 0.362 121.481 121.223 -0.174 0.000 2.261 83 L HA -0.050 4.289 4.340 -0.001 0.000 0.216 83 L C 1.016 177.511 176.870 -0.625 0.000 1.114 83 L CA 1.607 56.172 54.840 -0.458 0.000 0.777 83 L CB -0.528 41.070 42.059 -0.768 0.000 0.910 83 L HN 0.297 nan 8.230 nan 0.000 0.440 84 Y N -1.331 118.936 120.300 -0.055 0.000 2.584 84 Y HA 0.347 4.896 4.550 -0.001 0.000 0.254 84 Y C 0.850 176.709 175.900 -0.069 0.000 1.177 84 Y CA -0.665 57.398 58.100 -0.060 0.000 1.216 84 Y CB -0.150 38.271 38.460 -0.066 0.000 1.172 84 Y HN 0.229 nan 8.280 nan 0.000 0.529 85 Q N 0.582 120.377 119.800 -0.008 0.000 2.180 85 Q HA 0.485 4.825 4.340 -0.001 0.000 0.241 85 Q C -0.545 175.063 176.000 -0.654 0.000 0.970 85 Q CA -0.782 54.908 55.803 -0.188 0.000 0.919 85 Q CB 1.698 30.423 28.738 -0.021 0.000 1.222 85 Q HN 0.132 nan 8.270 nan 0.000 0.482 86 K N -0.044 119.921 120.400 -0.725 0.000 2.385 86 K HA 0.651 4.971 4.320 -0.001 0.000 0.248 86 K C -0.977 175.139 176.600 -0.807 0.000 0.955 86 K CA -0.722 55.108 56.287 -0.762 0.000 0.816 86 K CB 1.906 34.215 32.500 -0.319 0.000 1.250 86 K HN 0.639 nan 8.250 nan 0.000 0.434 87 A N 0.840 123.341 122.820 -0.533 0.000 2.310 87 A HA 0.062 4.381 4.320 -0.001 0.000 0.260 87 A C 0.502 178.047 177.584 -0.066 0.000 1.112 87 A CA -0.077 51.892 52.037 -0.114 0.000 0.804 87 A CB 0.036 19.077 19.000 0.068 0.000 1.081 87 A HN 0.852 nan 8.150 nan 0.000 0.499 88 D N 0.189 120.598 120.400 0.016 0.000 2.182 88 D HA -0.171 4.468 4.640 -0.001 0.000 0.201 88 D C 0.972 177.276 176.300 0.008 0.000 0.986 88 D CA 1.936 55.952 54.000 0.027 0.000 0.847 88 D CB -0.309 40.528 40.800 0.062 0.000 0.942 88 D HN 0.748 nan 8.370 nan 0.000 0.467 89 D N -0.863 119.539 120.400 0.003 0.000 2.363 89 D HA 0.087 4.727 4.640 -0.001 0.000 0.226 89 D C 1.534 177.823 176.300 -0.017 0.000 1.020 89 D CA 0.851 54.850 54.000 -0.001 0.000 0.892 89 D CB -0.228 40.576 40.800 0.006 0.000 0.900 89 D HN 0.237 nan 8.370 nan 0.000 0.531 90 G N -0.011 108.764 108.800 -0.042 0.000 2.175 90 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.244 90 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.244 90 G C 0.211 175.069 174.900 -0.071 0.000 0.982 90 G CA -0.189 44.878 45.100 -0.056 0.000 0.641 90 G HN 0.436 nan 8.290 nan 0.000 0.527 91 R N 1.120 121.580 120.500 -0.067 0.000 2.389 91 R HA 0.389 4.728 4.340 -0.001 0.000 0.295 91 R C -2.431 173.802 176.300 -0.113 0.000 1.075 91 R CA -1.586 54.480 56.100 -0.057 0.000 1.005 91 R CB 0.573 30.864 30.300 -0.015 0.000 0.987 91 R HN 0.129 nan 8.270 nan 0.000 0.452 92 P HA -0.063 nan 4.420 nan 0.000 0.267 92 P C 0.197 177.465 177.300 -0.053 0.000 1.200 92 P CA 0.066 63.088 63.100 -0.130 0.000 0.772 92 P CB 0.357 32.018 31.700 -0.066 0.000 0.855 93 F N 3.313 123.219 119.950 -0.074 0.000 2.161 93 F HA -0.093 4.433 4.527 -0.002 0.000 0.300 93 F C -0.550 175.192 175.800 -0.097 0.000 1.089 93 F CA 1.524 59.470 58.000 -0.091 0.000 1.282 93 F CB -2.621 36.314 39.000 -0.109 0.000 1.010 93 F HN 0.432 nan 8.300 nan 0.000 0.485 94 P HA -0.165 nan 4.420 nan 0.000 0.216 94 P C 1.696 179.002 177.300 0.011 0.000 1.150 94 P CA 1.449 64.545 63.100 -0.005 0.000 0.837 94 P CB -0.067 31.594 31.700 -0.065 0.000 0.786 95 Q N -0.605 119.205 119.800 0.017 0.000 2.084 95 Q HA -0.089 4.251 4.340 -0.001 0.000 0.202 95 Q C 2.218 178.236 176.000 0.030 0.000 0.978 95 Q CA 1.218 57.031 55.803 0.017 0.000 0.844 95 Q CB -1.324 27.419 28.738 0.008 0.000 0.898 95 Q HN 0.168 nan 8.270 nan 0.000 0.426 96 V N 1.457 121.406 119.914 0.058 0.000 2.287 96 V HA -0.266 3.853 4.120 -0.001 0.000 0.248 96 V C 2.376 178.489 176.094 0.032 0.000 1.053 96 V CA 1.604 63.940 62.300 0.061 0.000 1.027 96 V CB -0.589 31.309 31.823 0.125 0.000 0.646 96 V HN 0.261 nan 8.190 nan 0.000 0.447 97 I N -0.444 120.140 120.570 0.024 0.000 2.179 97 I HA -0.275 3.894 4.170 -0.001 0.000 0.242 97 I C 2.554 178.682 176.117 0.017 0.000 1.088 97 I CA 1.753 63.057 61.300 0.007 0.000 1.357 97 I CB -0.450 37.545 38.000 -0.008 0.000 1.051 97 I HN 0.266 nan 8.210 nan 0.000 0.409 98 K N 0.673 121.084 120.400 0.019 0.000 2.097 98 K HA -0.144 4.175 4.320 -0.001 0.000 0.206 98 K C 2.202 178.813 176.600 0.018 0.000 1.049 98 K CA 1.803 58.102 56.287 0.020 0.000 0.933 98 K CB -0.271 32.240 32.500 0.018 0.000 0.717 98 K HN 0.402 nan 8.250 nan 0.000 0.442 99 S N 1.150 116.861 115.700 0.018 0.000 2.474 99 S HA -0.086 4.383 4.470 -0.001 0.000 0.235 99 S C 1.433 176.042 174.600 0.015 0.000 0.997 99 S CA 0.913 59.123 58.200 0.016 0.000 0.949 99 S CB -0.065 63.145 63.200 0.016 0.000 0.766 99 S HN 0.211 nan 8.310 nan 0.000 0.517 100 K N 0.615 121.025 120.400 0.017 0.000 2.410 100 K HA 0.335 4.654 4.320 -0.001 0.000 0.200 100 K C 1.034 177.645 176.600 0.017 0.000 1.023 100 K CA 0.302 56.599 56.287 0.017 0.000 1.149 100 K CB 0.172 32.683 32.500 0.019 0.000 0.859 100 K HN 0.496 nan 8.250 nan 0.000 0.514 101 G N 1.009 109.819 108.800 0.017 0.000 2.143 101 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.249 101 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.249 101 G C 0.270 175.181 174.900 0.018 0.000 0.981 101 G CA -0.148 44.961 45.100 0.015 0.000 0.665 101 G HN 0.472 nan 8.290 nan 0.000 0.528 102 G N -1.001 107.814 108.800 0.025 0.000 2.412 102 G HA2 0.686 4.645 3.960 -0.001 0.000 0.318 102 G HA3 0.686 4.645 3.960 -0.001 0.000 0.318 102 G C -0.091 174.845 174.900 0.059 0.000 1.146 102 G CA -0.087 45.035 45.100 0.037 0.000 0.882 102 G HN 0.858 nan 8.290 nan 0.000 0.501 103 V N 1.073 121.046 119.914 0.098 0.000 2.567 103 V HA 0.280 4.399 4.120 -0.001 0.000 0.289 103 V C 0.322 176.579 176.094 0.271 0.000 1.049 103 V CA -0.607 61.796 62.300 0.171 0.000 0.969 103 V CB 1.578 33.510 31.823 0.182 0.000 0.995 103 V HN 0.482 nan 8.190 nan 0.000 0.471 104 V N 3.616 123.612 119.914 0.136 0.000 2.465 104 V HA 0.694 4.813 4.120 -0.001 0.000 0.279 104 V C 0.765 176.598 176.094 -0.436 0.000 1.045 104 V CA 0.035 62.300 62.300 -0.059 0.000 0.938 104 V CB 1.177 32.936 31.823 -0.106 0.000 0.986 104 V HN 1.019 nan 8.190 nan 0.000 0.467 105 G N 4.036 112.286 108.800 -0.917 0.000 2.473 105 G HA2 0.743 4.703 3.960 -0.001 0.000 0.321 105 G HA3 0.743 4.703 3.960 -0.001 0.000 0.321 105 G C -1.352 173.059 174.900 -0.814 0.000 1.200 105 G CA -0.499 43.527 45.100 -1.789 0.000 0.963 105 G HN 0.529 nan 8.290 nan 0.000 0.483 106 I N 0.793 120.972 120.570 -0.651 0.000 2.571 106 I HA 0.392 4.562 4.170 -0.001 0.000 0.289 106 I C -0.862 175.092 176.117 -0.273 0.000 1.115 106 I CA -0.872 60.141 61.300 -0.480 0.000 1.045 106 I CB 2.043 39.597 38.000 -0.743 0.000 1.238 106 I HN 0.398 nan 8.210 nan 0.000 0.424 107 K N 6.672 126.977 120.400 -0.159 0.000 2.339 107 K HA 0.249 4.568 4.320 -0.001 0.000 0.286 107 K C 0.326 176.920 176.600 -0.010 0.000 1.050 107 K CA 0.006 56.274 56.287 -0.031 0.000 0.956 107 K CB 0.999 33.523 32.500 0.040 0.000 0.990 107 K HN 0.587 nan 8.250 nan 0.000 0.475 108 V N 0.172 120.129 119.914 0.070 0.000 3.556 108 V HA 0.082 4.201 4.120 -0.001 0.000 0.287 108 V C 0.288 176.412 176.094 0.050 0.000 1.422 108 V CA 0.003 62.402 62.300 0.165 0.000 1.038 108 V CB -0.457 31.587 31.823 0.368 0.000 0.850 108 V HN 0.783 nan 8.190 nan 0.000 0.437 109 D N 0.731 120.985 120.400 -0.242 0.000 2.358 109 D HA 0.220 4.860 4.640 -0.001 0.000 0.244 109 D C 0.232 176.297 176.300 -0.392 0.000 1.163 109 D CA -0.337 53.206 54.000 -0.762 0.000 0.945 109 D CB 0.718 40.646 40.800 -1.454 0.000 1.152 109 D HN 0.218 nan 8.370 nan 0.000 0.451 110 K N 0.523 120.680 120.400 -0.405 0.000 2.861 110 K HA 0.421 4.740 4.320 -0.001 0.000 0.210 110 K C 0.119 176.610 176.600 -0.181 0.000 1.112 110 K CA -0.313 55.863 56.287 -0.185 0.000 1.076 110 K CB 0.551 32.992 32.500 -0.098 0.000 0.853 110 K HN 0.742 nan 8.250 nan 0.000 0.463 111 G N 0.729 109.380 108.800 -0.248 0.000 2.795 111 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.664 111 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.664 111 G C -0.175 174.621 174.900 -0.175 0.000 1.381 111 G CA -0.511 44.478 45.100 -0.185 0.000 0.853 111 G HN 0.215 nan 8.290 nan 0.000 0.545 112 V N -1.742 118.102 119.914 -0.117 0.000 3.083 112 V HA 0.874 4.993 4.120 -0.001 0.000 0.306 112 V C 1.035 177.102 176.094 -0.045 0.000 1.077 112 V CA 0.165 62.419 62.300 -0.076 0.000 1.073 112 V CB 1.199 32.990 31.823 -0.053 0.000 1.081 112 V HN 2.294 nan 8.190 nan 0.000 0.474 113 V N -1.186 118.715 119.914 -0.021 0.000 2.971 113 V HA 0.725 4.844 4.120 -0.001 0.000 0.309 113 V C -2.815 173.280 176.094 0.002 0.000 1.130 113 V CA -2.140 60.155 62.300 -0.008 0.000 0.964 113 V CB 1.834 33.658 31.823 0.002 0.000 1.029 113 V HN 0.899 nan 8.190 nan 0.000 0.427 114 P HA 0.318 nan 4.420 nan 0.000 0.271 114 P C -0.728 176.580 177.300 0.014 0.000 1.216 114 P CA -0.087 63.018 63.100 0.008 0.000 0.771 114 P CB 1.140 32.844 31.700 0.006 0.000 0.864 115 L N 2.756 123.989 121.223 0.016 0.000 2.261 115 L HA 0.362 4.701 4.340 -0.001 0.000 0.289 115 L C 1.097 177.979 176.870 0.019 0.000 1.059 115 L CA -0.795 54.057 54.840 0.020 0.000 0.816 115 L CB 0.750 42.822 42.059 0.022 0.000 1.191 115 L HN 0.430 nan 8.230 nan 0.000 0.431 116 A N 2.682 125.513 122.820 0.018 0.000 2.520 116 A HA 0.419 4.738 4.320 -0.001 0.000 0.235 116 A C 1.309 178.903 177.584 0.018 0.000 1.065 116 A CA 0.677 52.724 52.037 0.017 0.000 0.764 116 A CB 0.036 19.045 19.000 0.015 0.000 1.002 116 A HN 1.129 nan 8.150 nan 0.000 0.502 117 G N 0.863 109.674 108.800 0.019 0.000 2.159 117 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.256 117 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.256 117 G C 0.471 175.386 174.900 0.025 0.000 0.977 117 G CA 1.325 46.437 45.100 0.020 0.000 0.652 117 G HN 2.271 nan 8.290 nan 0.000 0.531 118 T N -2.691 111.879 114.554 0.027 0.000 2.940 118 T HA 0.607 4.956 4.350 -0.001 0.000 0.288 118 T C 0.010 174.733 174.700 0.038 0.000 1.045 118 T CA -0.225 61.896 62.100 0.035 0.000 1.018 118 T CB 1.905 70.791 68.868 0.030 0.000 1.151 118 T HN 0.215 nan 8.240 nan 0.000 0.529 119 N N 0.343 119.073 118.700 0.049 0.000 3.124 119 N HA 0.348 5.087 4.740 -0.001 0.000 0.284 119 N C 1.264 176.788 175.510 0.023 0.000 1.209 119 N CA 0.758 53.833 53.050 0.041 0.000 1.149 119 N CB -1.058 37.462 38.487 0.054 0.000 1.434 119 N HN 1.196 nan 8.380 nan 0.000 0.529 120 G N 0.967 109.778 108.800 0.018 0.000 2.179 120 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.257 120 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.257 120 G C -0.102 174.804 174.900 0.010 0.000 1.010 120 G CA 0.202 45.308 45.100 0.011 0.000 0.736 120 G HN 0.582 nan 8.290 nan 0.000 0.513 121 E N 0.008 120.217 120.200 0.015 0.000 2.314 121 E HA 0.637 4.986 4.350 -0.001 0.000 0.262 121 E C 0.739 177.347 176.600 0.013 0.000 1.093 121 E CA 0.171 56.579 56.400 0.014 0.000 0.908 121 E CB 1.048 30.759 29.700 0.019 0.000 1.091 121 E HN 0.459 nan 8.360 nan 0.000 0.425 122 T N -2.042 112.519 114.554 0.012 0.000 2.838 122 T HA 0.566 4.915 4.350 -0.001 0.000 0.292 122 T C -0.252 174.461 174.700 0.022 0.000 1.113 122 T CA -0.778 61.330 62.100 0.012 0.000 1.008 122 T CB 1.977 70.846 68.868 0.002 0.000 1.259 122 T HN 0.394 nan 8.240 nan 0.000 0.520 123 T N -0.700 113.871 114.554 0.029 0.000 2.742 123 T HA 0.718 5.067 4.350 -0.001 0.000 0.282 123 T C -1.173 173.559 174.700 0.053 0.000 1.025 123 T CA -0.439 61.695 62.100 0.057 0.000 1.020 123 T CB 1.690 70.599 68.868 0.068 0.000 1.317 123 T HN 0.868 nan 8.240 nan 0.000 0.538 124 T N 1.950 116.573 114.554 0.115 0.000 2.876 124 T HA 0.557 4.906 4.350 -0.001 0.000 0.289 124 T C -0.737 174.040 174.700 0.128 0.000 1.014 124 T CA -0.727 61.394 62.100 0.034 0.000 0.986 124 T CB 1.588 70.414 68.868 -0.071 0.000 1.021 124 T HN 0.722 nan 8.240 nan 0.000 0.458 125 Q N 0.778 120.552 119.800 -0.043 0.000 2.195 125 Q HA 0.777 5.116 4.340 -0.001 0.000 0.250 125 Q C 0.516 176.461 176.000 -0.090 0.000 0.988 125 Q CA -1.006 54.828 55.803 0.051 0.000 0.911 125 Q CB 1.402 30.154 28.738 0.023 0.000 1.258 125 Q HN 0.866 nan 8.270 nan 0.000 0.475 126 G N -0.334 108.558 108.800 0.152 0.000 2.507 126 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.205 126 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.205 126 G C 0.362 175.518 174.900 0.426 0.000 0.996 126 G CA -0.022 45.174 45.100 0.161 0.000 0.776 126 G HN 0.488 nan 8.290 nan 0.000 0.532 127 L N 0.677 122.150 121.223 0.416 0.000 2.240 127 L HA 0.183 4.522 4.340 -0.001 0.000 0.211 127 L C 0.481 177.451 176.870 0.168 0.000 1.106 127 L CA 0.284 55.288 54.840 0.274 0.000 0.793 127 L CB -0.259 41.902 42.059 0.170 0.000 0.927 127 L HN 0.055 nan 8.230 nan 0.000 0.446 128 D N 1.346 121.827 120.400 0.136 0.000 2.434 128 D HA 0.194 4.833 4.640 -0.001 0.000 0.252 128 D C 1.248 177.592 176.300 0.075 0.000 1.185 128 D CA 1.129 55.180 54.000 0.086 0.000 0.886 128 D CB 0.783 41.622 40.800 0.065 0.000 1.148 128 D HN 0.289 nan 8.370 nan 0.000 0.483 129 G N 2.124 110.957 108.800 0.056 0.000 2.168 129 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.257 129 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.257 129 G C 0.997 175.928 174.900 0.052 0.000 0.997 129 G CA 0.532 45.654 45.100 0.038 0.000 0.708 129 G HN 0.513 nan 8.290 nan 0.000 0.520 130 L N 1.034 122.312 121.223 0.092 0.000 2.083 130 L HA 0.124 4.463 4.340 -0.001 0.000 0.209 130 L C 2.705 179.630 176.870 0.091 0.000 1.083 130 L CA 3.024 57.943 54.840 0.131 0.000 0.752 130 L CB -0.719 41.459 42.059 0.198 0.000 0.899 130 L HN 0.396 nan 8.230 nan 0.000 0.433 131 S N -0.822 114.913 115.700 0.059 0.000 2.356 131 S HA -0.197 4.272 4.470 -0.001 0.000 0.223 131 S C 1.855 176.465 174.600 0.017 0.000 1.032 131 S CA 1.471 59.693 58.200 0.038 0.000 1.005 131 S CB -0.207 63.008 63.200 0.025 0.000 0.867 131 S HN 0.583 nan 8.310 nan 0.000 0.449 132 E N 1.044 121.244 120.200 0.000 0.000 2.110 132 E HA -0.027 4.322 4.350 -0.001 0.000 0.193 132 E C 2.345 178.900 176.600 -0.075 0.000 0.988 132 E CA 1.022 57.405 56.400 -0.028 0.000 0.804 132 E CB -0.203 29.479 29.700 -0.030 0.000 0.745 132 E HN 0.481 nan 8.360 nan 0.000 0.458 133 R N -0.363 120.084 120.500 -0.089 0.000 2.081 133 R HA -0.079 4.261 4.340 -0.001 0.000 0.235 133 R C 2.375 178.516 176.300 -0.265 0.000 1.131 133 R CA 1.411 57.358 56.100 -0.255 0.000 0.960 133 R CB -0.644 29.574 30.300 -0.136 0.000 0.856 133 R HN 0.250 nan 8.270 nan 0.000 0.436 134 C N 0.071 119.379 119.300 0.013 0.000 2.440 134 C HA -0.035 4.424 4.460 -0.001 0.000 0.278 134 C C 2.932 177.968 174.990 0.077 0.000 1.295 134 C CA 0.719 59.819 59.018 0.136 0.000 1.738 134 C CB -0.890 26.928 27.740 0.131 0.000 1.987 134 C HN 0.599 nan 8.230 nan 0.000 0.492 135 A N -0.137 122.695 122.820 0.019 0.000 1.933 135 A HA -0.248 4.071 4.320 -0.001 0.000 0.218 135 A C 2.059 179.648 177.584 0.009 0.000 1.175 135 A CA 2.159 54.206 52.037 0.016 0.000 0.628 135 A CB -0.622 18.378 19.000 0.000 0.000 0.814 135 A HN 0.598 nan 8.150 nan 0.000 0.444 136 Q N -1.303 118.468 119.800 -0.049 0.000 2.046 136 Q HA -0.143 4.196 4.340 -0.001 0.000 0.200 136 Q C 1.749 177.778 176.000 0.049 0.000 0.975 136 Q CA 1.864 57.638 55.803 -0.048 0.000 0.836 136 Q CB -0.540 28.108 28.738 -0.150 0.000 0.896 136 Q HN 0.668 nan 8.270 nan 0.000 0.428 137 Y N 0.430 120.767 120.300 0.062 0.000 2.181 137 Y HA -0.153 4.397 4.550 -0.000 0.000 0.288 137 Y C 2.203 178.099 175.900 -0.008 0.000 1.146 137 Y CA 1.501 59.613 58.100 0.019 0.000 1.164 137 Y CB -0.646 37.816 38.460 0.002 0.000 0.982 137 Y HN 0.127 nan 8.280 nan 0.000 0.515 138 K N 1.067 121.569 120.400 0.170 0.000 2.026 138 K HA -0.203 4.116 4.320 -0.001 0.000 0.208 138 K C 2.144 178.786 176.600 0.070 0.000 1.048 138 K CA 1.849 58.193 56.287 0.095 0.000 0.929 138 K CB -0.328 32.218 32.500 0.076 0.000 0.713 138 K HN 0.191 nan 8.250 nan 0.000 0.439 139 K N 0.013 120.454 120.400 0.068 0.000 2.103 139 K HA -0.142 4.177 4.320 -0.001 0.000 0.207 139 K C 0.298 176.935 176.600 0.061 0.000 1.048 139 K CA 1.857 58.177 56.287 0.054 0.000 0.930 139 K CB -0.064 32.463 32.500 0.046 0.000 0.716 139 K HN 0.175 nan 8.250 nan 0.000 0.444 140 D N -0.866 119.586 120.400 0.088 0.000 2.325 140 D HA 0.104 4.743 4.640 -0.001 0.000 0.234 140 D C 0.770 177.065 176.300 -0.009 0.000 1.122 140 D CA 0.811 54.854 54.000 0.072 0.000 0.850 140 D CB 0.768 41.665 40.800 0.162 0.000 0.921 140 D HN 0.537 nan 8.370 nan 0.000 0.513 141 G N 0.021 108.822 108.800 0.001 0.000 2.218 141 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.216 141 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.216 141 G C 0.527 175.401 174.900 -0.044 0.000 0.994 141 G CA -0.052 45.033 45.100 -0.026 0.000 0.637 141 G HN 0.582 nan 8.290 nan 0.000 0.505 142 A N 0.174 122.960 122.820 -0.056 0.000 2.327 142 A HA 0.661 4.980 4.320 -0.001 0.000 0.283 142 A C 0.657 178.229 177.584 -0.020 0.000 1.127 142 A CA 0.481 52.454 52.037 -0.106 0.000 0.810 142 A CB 0.573 19.454 19.000 -0.198 0.000 1.066 142 A HN 0.117 nan 8.150 nan 0.000 0.492 143 D N 0.085 120.490 120.400 0.009 0.000 2.474 143 D HA 0.213 4.852 4.640 -0.001 0.000 0.213 143 D C -0.447 175.985 176.300 0.220 0.000 1.120 143 D CA 0.796 54.867 54.000 0.118 0.000 0.836 143 D CB 0.438 41.329 40.800 0.152 0.000 1.019 143 D HN 0.539 nan 8.370 nan 0.000 0.507 144 F N 0.075 120.028 119.950 0.005 0.000 2.643 144 F HA 0.798 5.324 4.527 -0.001 0.000 0.314 144 F C -1.388 174.431 175.800 0.031 0.000 1.096 144 F CA -1.507 56.502 58.000 0.015 0.000 0.953 144 F CB 1.216 40.216 39.000 -0.000 0.000 1.345 144 F HN -0.187 nan 8.300 nan 0.000 0.468 145 A N 1.762 124.718 122.820 0.227 0.000 2.485 145 A HA 0.837 5.156 4.320 -0.001 0.000 0.292 145 A C -1.614 176.180 177.584 0.351 0.000 1.147 145 A CA -0.929 51.210 52.037 0.170 0.000 0.750 145 A CB 2.106 21.275 19.000 0.283 0.000 1.331 145 A HN 0.850 nan 8.150 nan 0.000 0.419 146 K N 0.890 121.451 120.400 0.268 0.000 2.482 146 K HA 0.357 4.676 4.320 -0.001 0.000 0.251 146 K C -2.291 174.366 176.600 0.096 0.000 0.936 146 K CA -0.310 56.112 56.287 0.226 0.000 0.791 146 K CB 1.798 34.382 32.500 0.141 0.000 1.213 146 K HN 0.794 nan 8.250 nan 0.000 0.428 147 W N 6.350 127.452 121.300 -0.330 0.000 2.715 147 W HA 0.383 5.042 4.660 -0.002 0.000 0.331 147 W C -1.460 174.866 176.519 -0.323 0.000 1.031 147 W CA -0.667 56.327 57.345 -0.585 0.000 1.237 147 W CB 1.228 29.714 29.460 -1.622 0.000 1.378 147 W HN 0.691 nan 8.180 nan 0.000 0.454 148 R N 5.341 125.704 120.500 -0.227 0.000 2.295 148 R HA 0.598 4.937 4.340 -0.001 0.000 0.324 148 R C -1.182 175.068 176.300 -0.082 0.000 0.968 148 R CA 0.002 56.048 56.100 -0.090 0.000 0.837 148 R CB 0.818 31.059 30.300 -0.098 0.000 1.133 148 R HN 0.442 nan 8.270 nan 0.000 0.450 149 C N 3.820 123.155 119.300 0.058 0.000 2.435 149 C HA 0.650 5.109 4.460 -0.001 0.000 0.333 149 C C -0.587 174.416 174.990 0.021 0.000 1.202 149 C CA -0.528 58.531 59.018 0.068 0.000 1.830 149 C CB 1.615 29.430 27.740 0.126 0.000 2.326 149 C HN 0.578 nan 8.230 nan 0.000 0.507 150 V N 4.203 124.123 119.914 0.009 0.000 2.531 150 V HA 0.572 4.691 4.120 -0.001 0.000 0.301 150 V C -0.465 175.630 176.094 0.002 0.000 1.034 150 V CA -0.313 61.987 62.300 0.000 0.000 0.865 150 V CB 1.458 33.275 31.823 -0.011 0.000 0.995 150 V HN 0.688 nan 8.190 nan 0.000 0.424 151 L N 3.663 124.885 121.223 -0.002 0.000 2.341 151 L HA 0.720 5.059 4.340 -0.001 0.000 0.267 151 L C -0.475 176.386 176.870 -0.016 0.000 1.009 151 L CA -0.765 54.071 54.840 -0.007 0.000 0.819 151 L CB 2.502 44.556 42.059 -0.009 0.000 1.323 151 L HN 0.543 nan 8.230 nan 0.000 0.425 152 K N 1.659 122.047 120.400 -0.019 0.000 2.371 152 K HA 0.534 4.853 4.320 -0.001 0.000 0.251 152 K C -1.297 175.274 176.600 -0.049 0.000 0.934 152 K CA -0.741 55.529 56.287 -0.029 0.000 0.798 152 K CB 1.815 34.307 32.500 -0.014 0.000 1.204 152 K HN 0.349 nan 8.250 nan 0.000 0.427 153 I N 3.535 124.048 120.570 -0.094 0.000 2.312 153 I HA 0.360 4.529 4.170 -0.001 0.000 0.291 153 I C 0.731 176.808 176.117 -0.067 0.000 1.031 153 I CA 0.080 61.290 61.300 -0.151 0.000 1.293 153 I CB 0.211 37.935 38.000 -0.459 0.000 1.403 153 I HN 0.834 nan 8.210 nan 0.000 0.484 154 G N 5.237 114.015 108.800 -0.036 0.000 2.870 154 G HA2 0.348 4.308 3.960 -0.001 0.000 0.299 154 G HA3 0.348 4.308 3.960 -0.001 0.000 0.299 154 G C 0.365 175.248 174.900 -0.028 0.000 1.324 154 G CA -0.153 44.932 45.100 -0.023 0.000 0.808 154 G HN 0.368 nan 8.290 nan 0.000 0.535 155 E N -0.255 119.887 120.200 -0.096 0.000 2.110 155 E HA -0.064 4.285 4.350 -0.001 0.000 0.193 155 E C 1.055 177.677 176.600 0.037 0.000 0.988 155 E CA 1.321 57.647 56.400 -0.124 0.000 0.804 155 E CB -0.066 29.424 29.700 -0.350 0.000 0.745 155 E HN 0.667 nan 8.360 nan 0.000 0.458 156 H N -1.051 118.025 119.070 0.011 0.000 2.662 156 H HA 0.191 4.746 4.556 -0.002 0.000 0.268 156 H C -0.097 175.238 175.328 0.011 0.000 1.152 156 H CA -0.032 56.024 56.048 0.012 0.000 1.072 156 H CB 0.755 30.524 29.762 0.012 0.000 1.660 156 H HN -0.017 nan 8.280 nan 0.000 0.584 157 T N -1.830 112.782 114.554 0.096 0.000 2.906 157 T HA 0.386 4.735 4.350 -0.001 0.000 0.295 157 T C -3.143 171.572 174.700 0.025 0.000 1.061 157 T CA -2.618 59.513 62.100 0.053 0.000 1.000 157 T CB 2.756 71.641 68.868 0.028 0.000 1.103 157 T HN -0.216 nan 8.240 nan 0.000 0.486 158 P HA 0.263 nan 4.420 nan 0.000 0.276 158 P C 0.063 177.384 177.300 0.035 0.000 1.235 158 P CA -0.291 62.821 63.100 0.019 0.000 0.772 158 P CB 0.545 32.248 31.700 0.004 0.000 0.871 159 S N 2.192 117.914 115.700 0.037 0.000 2.624 159 S HA 0.419 4.888 4.470 -0.001 0.000 0.263 159 S C 1.507 176.122 174.600 0.025 0.000 1.287 159 S CA -0.031 58.191 58.200 0.037 0.000 0.990 159 S CB 0.633 63.855 63.200 0.038 0.000 0.950 159 S HN 0.431 nan 8.310 nan 0.000 0.561 160 A N 0.821 123.655 122.820 0.023 0.000 1.883 160 A HA -0.073 4.247 4.320 -0.001 0.000 0.217 160 A C 2.059 179.652 177.584 0.014 0.000 1.186 160 A CA 1.752 53.799 52.037 0.017 0.000 0.624 160 A CB -1.149 17.860 19.000 0.015 0.000 0.822 160 A HN 0.954 nan 8.150 nan 0.000 0.444 161 L N -0.143 121.089 121.223 0.016 0.000 1.989 161 L HA -0.105 4.234 4.340 -0.001 0.000 0.211 161 L C 2.689 179.569 176.870 0.017 0.000 1.071 161 L CA 2.464 57.313 54.840 0.016 0.000 0.749 161 L CB -1.036 41.034 42.059 0.018 0.000 0.890 161 L HN 0.358 nan 8.230 nan 0.000 0.431 162 A N -0.183 122.648 122.820 0.018 0.000 1.892 162 A HA -0.233 4.087 4.320 -0.001 0.000 0.218 162 A C 2.304 179.895 177.584 0.011 0.000 1.188 162 A CA 2.384 54.431 52.037 0.017 0.000 0.631 162 A CB -1.005 18.006 19.000 0.018 0.000 0.822 162 A HN 0.559 nan 8.150 nan 0.000 0.447 163 I N -0.856 119.718 120.570 0.007 0.000 2.179 163 I HA -0.303 3.866 4.170 -0.001 0.000 0.242 163 I C 2.739 178.852 176.117 -0.006 0.000 1.088 163 I CA 2.067 63.365 61.300 -0.003 0.000 1.357 163 I CB -0.373 37.624 38.000 -0.006 0.000 1.051 163 I HN 0.601 nan 8.210 nan 0.000 0.409 164 M N 1.359 120.959 119.600 0.000 0.000 2.086 164 M HA -0.227 4.252 4.480 -0.001 0.000 0.261 164 M C 2.032 178.333 176.300 0.001 0.000 1.067 164 M CA 2.162 57.462 55.300 0.001 0.000 1.116 164 M CB -0.646 31.959 32.600 0.008 0.000 1.348 164 M HN 0.095 nan 8.290 nan 0.000 0.407 165 E N 0.652 120.858 120.200 0.010 0.000 2.051 165 E HA -0.189 4.161 4.350 -0.001 0.000 0.192 165 E C 1.783 178.390 176.600 0.011 0.000 0.991 165 E CA 2.125 58.534 56.400 0.016 0.000 0.799 165 E CB -0.698 29.018 29.700 0.026 0.000 0.748 165 E HN 0.729 nan 8.360 nan 0.000 0.449 166 N N 0.077 118.785 118.700 0.015 0.000 2.166 166 N HA -0.129 4.610 4.740 -0.001 0.000 0.186 166 N C 1.656 177.150 175.510 -0.026 0.000 1.019 166 N CA 1.375 54.439 53.050 0.022 0.000 0.856 166 N CB -0.246 38.258 38.487 0.028 0.000 0.993 166 N HN 0.326 nan 8.380 nan 0.000 0.426 167 A N 1.256 124.048 122.820 -0.047 0.000 1.898 167 A HA -0.154 4.165 4.320 -0.001 0.000 0.216 167 A C 2.123 179.627 177.584 -0.135 0.000 1.181 167 A CA 1.529 53.511 52.037 -0.093 0.000 0.620 167 A CB -0.689 18.266 19.000 -0.076 0.000 0.819 167 A HN 0.301 nan 8.150 nan 0.000 0.442 168 N N -0.416 118.226 118.700 -0.096 0.000 2.142 168 N HA -0.123 4.616 4.740 -0.001 0.000 0.186 168 N C 1.553 176.922 175.510 -0.234 0.000 1.023 168 N CA 1.530 54.501 53.050 -0.131 0.000 0.852 168 N CB -0.287 38.193 38.487 -0.011 0.000 0.998 168 N HN 0.140 nan 8.380 nan 0.000 0.424 169 V N 0.390 120.214 119.914 -0.150 0.000 2.427 169 V HA -0.103 4.016 4.120 -0.001 0.000 0.248 169 V C 2.044 177.887 176.094 -0.420 0.000 1.051 169 V CA 1.283 63.466 62.300 -0.197 0.000 1.048 169 V CB -0.364 31.459 31.823 0.000 0.000 0.666 169 V HN 0.355 nan 8.190 nan 0.000 0.456 170 L N -0.026 120.987 121.223 -0.351 0.000 2.083 170 L HA -0.137 4.202 4.340 -0.001 0.000 0.209 170 L C 2.716 179.401 176.870 -0.308 0.000 1.083 170 L CA 1.631 56.248 54.840 -0.372 0.000 0.752 170 L CB -0.754 41.186 42.059 -0.198 0.000 0.899 170 L HN 0.428 nan 8.230 nan 0.000 0.433 171 A N -0.432 122.150 122.820 -0.397 0.000 1.898 171 A HA -0.163 4.157 4.320 -0.001 0.000 0.216 171 A C 2.378 179.656 177.584 -0.510 0.000 1.181 171 A CA 1.126 52.864 52.037 -0.498 0.000 0.620 171 A CB -0.339 18.192 19.000 -0.782 0.000 0.819 171 A HN 0.221 nan 8.150 nan 0.000 0.442 172 R N -1.319 118.867 120.500 -0.523 0.000 2.073 172 R HA -0.158 4.181 4.340 -0.001 0.000 0.234 172 R C 2.107 178.254 176.300 -0.256 0.000 1.134 172 R CA 1.807 57.730 56.100 -0.295 0.000 0.952 172 R CB -1.210 28.967 30.300 -0.205 0.000 0.850 172 R HN 0.784 nan 8.270 nan 0.000 0.433 173 Y N 1.132 121.114 120.300 -0.531 0.000 2.128 173 Y HA -0.205 4.344 4.550 -0.002 0.000 0.284 173 Y C 2.164 177.900 175.900 -0.273 0.000 1.154 173 Y CA 1.523 59.298 58.100 -0.542 0.000 1.149 173 Y CB -0.560 37.215 38.460 -1.141 0.000 0.976 173 Y HN 0.046 nan 8.280 nan 0.000 0.505 174 A N -0.444 121.960 122.820 -0.694 0.000 1.902 174 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 174 A C 2.534 179.923 177.584 -0.325 0.000 1.181 174 A CA 1.888 53.554 52.037 -0.618 0.000 0.623 174 A CB -1.459 17.333 19.000 -0.347 0.000 0.818 174 A HN 0.566 nan 8.150 nan 0.000 0.443 175 S N -0.400 115.172 115.700 -0.212 0.000 2.356 175 S HA -0.131 4.338 4.470 -0.001 0.000 0.223 175 S C 1.935 176.489 174.600 -0.076 0.000 1.032 175 S CA 1.493 59.643 58.200 -0.083 0.000 1.005 175 S CB -0.428 62.766 63.200 -0.010 0.000 0.867 175 S HN 0.383 nan 8.310 nan 0.000 0.449 176 I N 1.612 122.123 120.570 -0.099 0.000 2.179 176 I HA -0.169 4.000 4.170 -0.001 0.000 0.242 176 I C 2.700 178.783 176.117 -0.055 0.000 1.088 176 I CA 0.870 62.140 61.300 -0.050 0.000 1.357 176 I CB -2.048 35.941 38.000 -0.018 0.000 1.051 176 I HN 0.417 nan 8.210 nan 0.000 0.409 177 C N 0.579 119.798 119.300 -0.135 0.000 2.393 177 C HA -0.209 4.250 4.460 -0.001 0.000 0.276 177 C C 2.908 177.869 174.990 -0.049 0.000 1.215 177 C CA 0.912 59.867 59.018 -0.105 0.000 1.743 177 C CB -1.159 26.425 27.740 -0.260 0.000 2.044 177 C HN 0.545 nan 8.230 nan 0.000 0.464 178 Q N -0.367 119.397 119.800 -0.059 0.000 2.226 178 Q HA -0.186 4.153 4.340 -0.001 0.000 0.204 178 Q C 2.188 178.191 176.000 0.005 0.000 0.975 178 Q CA 0.995 56.795 55.803 -0.004 0.000 0.866 178 Q CB -0.258 28.493 28.738 0.021 0.000 0.915 178 Q HN 0.678 nan 8.270 nan 0.000 0.440 179 Q N 0.099 119.898 119.800 -0.002 0.000 2.436 179 Q HA -0.012 4.327 4.340 -0.001 0.000 0.209 179 Q C 0.641 176.647 176.000 0.009 0.000 0.965 179 Q CA 0.722 56.528 55.803 0.004 0.000 0.910 179 Q CB 0.188 28.930 28.738 0.005 0.000 0.980 179 Q HN 0.420 nan 8.270 nan 0.000 0.491 180 N N -0.885 117.824 118.700 0.016 0.000 2.235 180 N HA 0.115 4.854 4.740 -0.001 0.000 0.231 180 N C 0.409 175.941 175.510 0.037 0.000 1.177 180 N CA 0.589 53.655 53.050 0.027 0.000 0.874 180 N CB 1.552 40.062 38.487 0.037 0.000 1.097 180 N HN 0.241 nan 8.380 nan 0.000 0.518 181 G N 1.348 110.169 108.800 0.034 0.000 2.153 181 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.252 181 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.252 181 G C -0.141 174.797 174.900 0.062 0.000 0.994 181 G CA 0.055 45.182 45.100 0.045 0.000 0.698 181 G HN 0.251 nan 8.290 nan 0.000 0.521 182 I N 0.621 121.227 120.570 0.060 0.000 2.336 182 I HA 0.426 4.595 4.170 -0.001 0.000 0.292 182 I C 0.696 176.855 176.117 0.071 0.000 0.991 182 I CA -0.849 60.498 61.300 0.079 0.000 1.227 182 I CB 1.966 40.015 38.000 0.082 0.000 1.366 182 I HN -0.084 nan 8.210 nan 0.000 0.466 183 V N 9.584 129.569 119.914 0.118 0.000 2.439 183 V HA 0.215 4.335 4.120 -0.001 0.000 0.271 183 V C -1.902 174.257 176.094 0.108 0.000 1.040 183 V CA -1.151 61.207 62.300 0.096 0.000 1.002 183 V CB 0.659 32.538 31.823 0.092 0.000 1.000 183 V HN 0.586 nan 8.190 nan 0.000 0.477 184 P HA 0.354 nan 4.420 nan 0.000 0.292 184 P C -0.907 176.463 177.300 0.116 0.000 1.287 184 P CA -0.557 62.535 63.100 -0.013 0.000 0.800 184 P CB 1.525 32.971 31.700 -0.423 0.000 0.945 185 I N 4.333 125.075 120.570 0.286 0.000 2.304 185 I HA 0.089 4.258 4.170 -0.001 0.000 0.291 185 I C 0.341 176.616 176.117 0.263 0.000 1.018 185 I CA -0.565 60.851 61.300 0.194 0.000 1.260 185 I CB 1.066 39.178 38.000 0.186 0.000 1.390 185 I HN 0.093 nan 8.210 nan 0.000 0.475 186 V N 6.870 126.869 119.914 0.141 0.000 2.389 186 V HA 0.198 4.317 4.120 -0.001 0.000 0.264 186 V C 0.457 176.574 176.094 0.039 0.000 1.049 186 V CA -0.499 61.867 62.300 0.109 0.000 0.932 186 V CB 0.571 32.377 31.823 -0.029 0.000 1.011 186 V HN 0.720 nan 8.190 nan 0.000 0.475 187 E N 8.544 128.784 120.200 0.067 0.000 2.183 187 E HA 0.366 4.715 4.350 -0.001 0.000 0.250 187 E C -2.604 174.018 176.600 0.037 0.000 0.901 187 E CA -1.946 54.478 56.400 0.040 0.000 0.741 187 E CB 1.808 31.539 29.700 0.052 0.000 1.182 187 E HN 0.452 nan 8.360 nan 0.000 0.425 188 P HA 0.192 nan 4.420 nan 0.000 0.220 188 P C -0.893 176.412 177.300 0.008 0.000 1.828 188 P CA -0.376 62.726 63.100 0.003 0.000 1.159 188 P CB 0.310 31.990 31.700 -0.033 0.000 1.758 189 E N 3.972 124.183 120.200 0.018 0.000 2.290 189 E HA 0.179 4.528 4.350 -0.001 0.000 0.277 189 E C -0.434 176.172 176.600 0.010 0.000 1.035 189 E CA -0.528 55.885 56.400 0.022 0.000 0.873 189 E CB 0.439 30.156 29.700 0.028 0.000 1.029 189 E HN 0.219 nan 8.360 nan 0.000 0.419 190 I N 6.577 127.153 120.570 0.010 0.000 2.297 190 I HA 0.155 4.324 4.170 -0.001 0.000 0.291 190 I C 0.399 176.510 176.117 -0.010 0.000 1.033 190 I CA -0.548 60.747 61.300 -0.009 0.000 1.253 190 I CB 0.412 38.402 38.000 -0.016 0.000 1.396 190 I HN 0.655 nan 8.210 nan 0.000 0.476 191 L N 8.495 129.705 121.223 -0.021 0.000 2.499 191 L HA 0.055 4.394 4.340 -0.001 0.000 0.281 191 L C -1.153 175.687 176.870 -0.050 0.000 1.234 191 L CA -0.822 53.997 54.840 -0.035 0.000 0.839 191 L CB 0.063 42.103 42.059 -0.032 0.000 1.104 191 L HN 0.386 nan 8.230 nan 0.000 0.500 192 P HA 0.045 nan 4.420 nan 0.000 0.245 192 P C -0.593 176.561 177.300 -0.244 0.000 1.206 192 P CA 0.038 62.992 63.100 -0.243 0.000 0.781 192 P CB 0.151 31.486 31.700 -0.608 0.000 0.994 193 D N 0.530 120.836 120.400 -0.156 0.000 2.525 193 D HA 0.356 4.995 4.640 -0.001 0.000 0.235 193 D C 1.284 177.650 176.300 0.110 0.000 1.137 193 D CA 1.711 55.691 54.000 -0.032 0.000 0.868 193 D CB -0.066 40.734 40.800 0.000 0.000 1.180 193 D HN 0.168 nan 8.370 nan 0.000 0.465 194 G N 1.833 110.677 108.800 0.073 0.000 2.408 194 G HA2 -0.037 3.923 3.960 -0.001 0.000 0.682 194 G HA3 -0.037 3.923 3.960 -0.001 0.000 0.682 194 G C -0.406 174.475 174.900 -0.030 0.000 1.303 194 G CA -0.178 44.982 45.100 0.101 0.000 0.966 194 G HN 0.569 nan 8.290 nan 0.000 0.560 195 D N -0.675 119.722 120.400 -0.006 0.000 2.424 195 D HA 0.046 4.685 4.640 -0.001 0.000 0.220 195 D C 0.886 177.132 176.300 -0.089 0.000 1.150 195 D CA 0.182 54.142 54.000 -0.067 0.000 0.831 195 D CB -0.578 40.218 40.800 -0.007 0.000 0.981 195 D HN 0.849 nan 8.370 nan 0.000 0.500 196 H N 0.627 119.712 119.070 0.025 0.000 2.836 196 H HA 0.205 4.761 4.556 -0.001 0.000 0.368 196 H C -0.070 175.283 175.328 0.041 0.000 1.164 196 H CA -0.006 56.057 56.048 0.026 0.000 1.425 196 H CB 0.474 30.245 29.762 0.015 0.000 1.414 196 H HN 0.049 nan 8.280 nan 0.000 0.614 197 D N 1.077 121.547 120.400 0.118 0.000 2.511 197 D HA 0.013 4.652 4.640 -0.001 0.000 0.276 197 D C 1.420 177.741 176.300 0.035 0.000 1.220 197 D CA -0.843 53.214 54.000 0.095 0.000 1.077 197 D CB 0.681 41.585 40.800 0.174 0.000 1.126 197 D HN 0.421 nan 8.370 nan 0.000 0.583 198 L N -0.224 120.881 121.223 -0.195 0.000 2.046 198 L HA -0.121 4.218 4.340 -0.001 0.000 0.208 198 L C 2.206 179.037 176.870 -0.066 0.000 1.077 198 L CA 2.113 56.753 54.840 -0.334 0.000 0.747 198 L CB -0.930 40.594 42.059 -0.891 0.000 0.896 198 L HN 0.661 nan 8.230 nan 0.000 0.432 199 K N -1.163 119.234 120.400 -0.004 0.000 2.148 199 K HA -0.221 4.098 4.320 -0.001 0.000 0.204 199 K C 2.236 178.894 176.600 0.098 0.000 1.050 199 K CA 1.320 57.639 56.287 0.053 0.000 0.942 199 K CB -0.411 32.108 32.500 0.032 0.000 0.724 199 K HN 0.133 nan 8.250 nan 0.000 0.446 200 R N 1.437 121.995 120.500 0.097 0.000 2.075 200 R HA -0.080 4.259 4.340 -0.001 0.000 0.232 200 R C 2.276 178.642 176.300 0.111 0.000 1.126 200 R CA 1.697 57.861 56.100 0.107 0.000 0.963 200 R CB -1.135 29.234 30.300 0.116 0.000 0.858 200 R HN 0.452 nan 8.270 nan 0.000 0.435 201 C N 0.309 119.677 119.300 0.113 0.000 2.429 201 C HA -0.041 4.418 4.460 -0.001 0.000 0.277 201 C C 2.649 177.681 174.990 0.070 0.000 1.262 201 C CA 1.274 60.328 59.018 0.061 0.000 1.733 201 C CB -0.896 26.912 27.740 0.113 0.000 2.010 201 C HN 0.674 nan 8.230 nan 0.000 0.483 202 Q N -1.448 118.411 119.800 0.097 0.000 2.084 202 Q HA -0.227 4.113 4.340 -0.001 0.000 0.202 202 Q C 2.057 178.128 176.000 0.118 0.000 0.978 202 Q CA 2.018 57.885 55.803 0.106 0.000 0.844 202 Q CB -0.456 28.365 28.738 0.138 0.000 0.898 202 Q HN 0.862 nan 8.270 nan 0.000 0.426 203 Y N 0.372 120.690 120.300 0.031 0.000 2.070 203 Y HA -0.268 4.282 4.550 -0.001 0.000 0.280 203 Y C 2.068 177.977 175.900 0.015 0.000 1.148 203 Y CA 1.822 59.938 58.100 0.027 0.000 1.125 203 Y CB -0.447 38.025 38.460 0.020 0.000 0.975 203 Y HN -0.068 nan 8.280 nan 0.000 0.492 204 V N -0.565 119.399 119.914 0.083 0.000 2.343 204 V HA -0.336 3.783 4.120 -0.001 0.000 0.247 204 V C 2.256 178.314 176.094 -0.060 0.000 1.051 204 V CA 2.416 64.706 62.300 -0.016 0.000 1.036 204 V CB -1.207 30.621 31.823 0.009 0.000 0.654 204 V HN 0.489 nan 8.190 nan 0.000 0.451 205 T N -0.487 114.053 114.554 -0.023 0.000 2.746 205 T HA -0.209 4.140 4.350 -0.001 0.000 0.267 205 T C 1.820 176.501 174.700 -0.032 0.000 1.039 205 T CA 1.687 63.779 62.100 -0.013 0.000 1.142 205 T CB -0.233 68.648 68.868 0.022 0.000 0.866 205 T HN 0.593 nan 8.240 nan 0.000 0.444 206 E N 0.552 120.718 120.200 -0.058 0.000 2.077 206 E HA -0.131 4.218 4.350 -0.001 0.000 0.193 206 E C 2.404 178.938 176.600 -0.110 0.000 0.989 206 E CA 0.803 57.160 56.400 -0.072 0.000 0.800 206 E CB 0.041 29.688 29.700 -0.089 0.000 0.746 206 E HN 0.218 nan 8.360 nan 0.000 0.452 207 K N 0.440 120.719 120.400 -0.201 0.000 2.057 207 K HA -0.069 4.250 4.320 -0.001 0.000 0.206 207 K C 2.216 178.766 176.600 -0.084 0.000 1.050 207 K CA 0.611 56.792 56.287 -0.176 0.000 0.935 207 K CB -0.621 31.727 32.500 -0.252 0.000 0.715 207 K HN 0.056 nan 8.250 nan 0.000 0.439 208 V N 1.964 121.837 119.914 -0.068 0.000 2.295 208 V HA -0.196 3.924 4.120 -0.001 0.000 0.246 208 V C 2.424 178.501 176.094 -0.029 0.000 1.049 208 V CA 1.433 63.708 62.300 -0.042 0.000 1.024 208 V CB -0.434 31.368 31.823 -0.034 0.000 0.648 208 V HN 0.181 nan 8.190 nan 0.000 0.447 209 L N -0.080 121.141 121.223 -0.004 0.000 2.141 209 L HA -0.119 4.220 4.340 -0.001 0.000 0.209 209 L C 2.690 179.630 176.870 0.116 0.000 1.094 209 L CA 1.300 56.174 54.840 0.057 0.000 0.763 209 L CB -0.786 41.330 42.059 0.094 0.000 0.908 209 L HN 0.370 nan 8.230 nan 0.000 0.437 210 A N 0.262 123.118 122.820 0.060 0.000 1.902 210 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 210 A C 2.554 180.169 177.584 0.051 0.000 1.181 210 A CA 1.683 53.762 52.037 0.069 0.000 0.623 210 A CB -0.599 18.411 19.000 0.017 0.000 0.818 210 A HN 0.382 nan 8.150 nan 0.000 0.443 211 A N -0.608 122.215 122.820 0.005 0.000 1.898 211 A HA 0.033 4.352 4.320 -0.001 0.000 0.216 211 A C 2.226 179.782 177.584 -0.048 0.000 1.181 211 A CA 1.675 53.703 52.037 -0.014 0.000 0.620 211 A CB -0.909 18.076 19.000 -0.025 0.000 0.819 211 A HN 0.359 nan 8.150 nan 0.000 0.442 212 V N -1.426 118.430 119.914 -0.098 0.000 2.287 212 V HA -0.295 3.824 4.120 -0.001 0.000 0.248 212 V C 2.372 178.262 176.094 -0.340 0.000 1.053 212 V CA 2.121 64.275 62.300 -0.244 0.000 1.027 212 V CB -1.003 30.608 31.823 -0.354 0.000 0.646 212 V HN 0.673 nan 8.190 nan 0.000 0.447 213 Y N 0.100 120.381 120.300 -0.033 0.000 2.373 213 Y HA -0.118 4.432 4.550 -0.001 0.000 0.293 213 Y C 2.376 178.271 175.900 -0.008 0.000 1.129 213 Y CA 1.511 59.597 58.100 -0.024 0.000 1.226 213 Y CB -0.309 38.138 38.460 -0.021 0.000 1.000 213 Y HN 0.165 nan 8.280 nan 0.000 0.549 214 K N 0.843 121.294 120.400 0.085 0.000 2.057 214 K HA -0.062 4.258 4.320 -0.001 0.000 0.206 214 K C 2.146 178.767 176.600 0.035 0.000 1.050 214 K CA 1.373 57.696 56.287 0.060 0.000 0.935 214 K CB -0.615 31.910 32.500 0.042 0.000 0.715 214 K HN 0.142 nan 8.250 nan 0.000 0.439 215 A N 0.894 123.715 122.820 0.002 0.000 1.902 215 A HA -0.087 4.232 4.320 -0.001 0.000 0.217 215 A C 2.231 179.833 177.584 0.030 0.000 1.181 215 A CA 1.593 53.643 52.037 0.023 0.000 0.623 215 A CB -0.733 18.233 19.000 -0.057 0.000 0.818 215 A HN 0.319 nan 8.150 nan 0.000 0.443 216 L N -0.568 120.623 121.223 -0.054 0.000 2.079 216 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 216 L C 2.916 179.811 176.870 0.041 0.000 1.081 216 L CA 1.558 56.375 54.840 -0.039 0.000 0.752 216 L CB -0.524 41.488 42.059 -0.079 0.000 0.896 216 L HN 0.540 nan 8.230 nan 0.000 0.433 217 S N -0.149 115.587 115.700 0.060 0.000 2.355 217 S HA -0.188 4.281 4.470 -0.001 0.000 0.222 217 S C 1.593 176.185 174.600 -0.014 0.000 1.031 217 S CA 1.516 59.754 58.200 0.063 0.000 0.993 217 S CB -0.158 63.088 63.200 0.076 0.000 0.859 217 S HN 0.389 nan 8.310 nan 0.000 0.453 218 D N 0.513 120.891 120.400 -0.035 0.000 2.178 218 D HA -0.068 4.571 4.640 -0.001 0.000 0.201 218 D C 1.284 177.305 176.300 -0.464 0.000 0.980 218 D CA 1.085 54.984 54.000 -0.168 0.000 0.842 218 D CB -0.430 40.319 40.800 -0.085 0.000 0.948 218 D HN 0.615 nan 8.370 nan 0.000 0.472 219 H N -0.112 118.755 119.070 -0.338 0.000 2.524 219 H HA 0.044 4.599 4.556 -0.002 0.000 0.280 219 H C -0.023 175.133 175.328 -0.286 0.000 1.018 219 H CA 0.099 55.938 56.048 -0.348 0.000 1.165 219 H CB 0.128 29.791 29.762 -0.166 0.000 1.411 219 H HN 0.271 nan 8.280 nan 0.000 0.569 220 H N -1.200 117.932 119.070 0.104 0.000 2.770 220 H HA -0.146 4.409 4.556 -0.002 0.000 0.309 220 H C -0.070 175.316 175.328 0.096 0.000 1.206 220 H CA 0.331 56.430 56.048 0.085 0.000 1.147 220 H CB -2.531 27.270 29.762 0.065 0.000 1.422 220 H HN 0.251 nan 8.280 nan 0.000 0.420 221 I N 0.644 121.306 120.570 0.153 0.000 2.529 221 I HA -0.001 4.168 4.170 -0.001 0.000 0.284 221 I C 0.946 177.175 176.117 0.186 0.000 1.082 221 I CA -0.298 61.079 61.300 0.128 0.000 1.406 221 I CB 0.116 38.141 38.000 0.042 0.000 1.405 221 I HN 0.163 nan 8.210 nan 0.000 0.548 222 Y N 6.661 126.988 120.300 0.045 0.000 2.600 222 Y HA 0.267 4.816 4.550 -0.001 0.000 0.351 222 Y C 0.795 176.722 175.900 0.045 0.000 1.042 222 Y CA -0.297 57.831 58.100 0.046 0.000 1.333 222 Y CB 0.274 38.755 38.460 0.035 0.000 1.172 222 Y HN 0.565 nan 8.280 nan 0.000 0.517 223 L N 3.169 124.318 121.223 -0.123 0.000 2.079 223 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 223 L C 1.616 178.300 176.870 -0.311 0.000 1.081 223 L CA 1.562 56.321 54.840 -0.136 0.000 0.752 223 L CB -0.204 41.838 42.059 -0.029 0.000 0.896 223 L HN 0.519 nan 8.230 nan 0.000 0.433 224 E N 0.196 120.011 120.200 -0.641 0.000 2.333 224 E HA -0.113 4.236 4.350 -0.001 0.000 0.198 224 E C 1.663 177.988 176.600 -0.458 0.000 1.007 224 E CA 0.982 57.046 56.400 -0.559 0.000 0.845 224 E CB -0.198 29.125 29.700 -0.627 0.000 0.766 224 E HN 0.436 nan 8.360 nan 0.000 0.507 225 G N 0.507 108.985 108.800 -0.536 0.000 3.820 225 G HA2 0.157 4.116 3.960 -0.001 0.000 0.293 225 G HA3 0.157 4.116 3.960 -0.001 0.000 0.293 225 G C -0.069 174.804 174.900 -0.045 0.000 1.152 225 G CA 0.219 45.274 45.100 -0.074 0.000 0.921 225 G HN 0.209 nan 8.290 nan 0.000 0.544 226 T N -2.312 112.179 114.554 -0.105 0.000 2.865 226 T HA 0.771 5.120 4.350 -0.001 0.000 0.294 226 T C -0.921 173.720 174.700 -0.100 0.000 1.119 226 T CA -0.825 61.233 62.100 -0.071 0.000 1.007 226 T CB 2.267 71.107 68.868 -0.046 0.000 1.225 226 T HN -0.040 nan 8.240 nan 0.000 0.515 227 L N 0.755 121.926 121.223 -0.087 0.000 2.393 227 L HA 0.730 5.069 4.340 -0.001 0.000 0.260 227 L C -1.447 175.362 176.870 -0.102 0.000 1.002 227 L CA -1.333 53.427 54.840 -0.133 0.000 0.818 227 L CB 2.278 44.230 42.059 -0.179 0.000 1.369 227 L HN 0.656 nan 8.230 nan 0.000 0.412 228 L N 2.316 123.443 121.223 -0.159 0.000 2.322 228 L HA 0.460 4.799 4.340 -0.001 0.000 0.281 228 L C -0.529 176.215 176.870 -0.211 0.000 1.014 228 L CA -0.101 54.649 54.840 -0.150 0.000 0.815 228 L CB 1.355 43.322 42.059 -0.154 0.000 1.247 228 L HN 0.529 nan 8.230 nan 0.000 0.421 229 K N 7.236 127.556 120.400 -0.133 0.000 2.562 229 K HA 0.529 4.848 4.320 -0.001 0.000 0.206 229 K C -2.769 173.790 176.600 -0.068 0.000 1.033 229 K CA -1.561 54.656 56.287 -0.117 0.000 1.029 229 K CB 0.943 33.423 32.500 -0.033 0.000 1.393 229 K HN 0.417 nan 8.250 nan 0.000 0.539 230 P HA 0.189 nan 4.420 nan 0.000 0.287 230 P C -1.191 176.196 177.300 0.145 0.000 1.292 230 P CA -0.723 62.377 63.100 0.001 0.000 0.879 230 P CB 1.008 32.684 31.700 -0.039 0.000 1.214 231 N N 0.816 119.603 118.700 0.146 0.000 2.503 231 N HA 0.165 4.904 4.740 -0.001 0.000 0.267 231 N C 0.163 175.819 175.510 0.243 0.000 1.214 231 N CA -0.271 52.885 53.050 0.177 0.000 0.959 231 N CB 0.435 38.979 38.487 0.096 0.000 1.142 231 N HN 0.402 nan 8.380 nan 0.000 0.455 232 M N 0.555 120.266 119.600 0.185 0.000 2.228 232 M HA 0.135 4.615 4.480 -0.001 0.000 0.326 232 M C -0.149 176.179 176.300 0.048 0.000 1.122 232 M CA -0.701 54.628 55.300 0.048 0.000 1.161 232 M CB 1.126 33.656 32.600 -0.117 0.000 1.437 232 M HN 0.231 nan 8.290 nan 0.000 0.465 233 V N 1.966 121.891 119.914 0.020 0.000 2.389 233 V HA 0.322 4.441 4.120 -0.001 0.000 0.264 233 V C 0.307 176.394 176.094 -0.012 0.000 1.049 233 V CA -0.139 62.175 62.300 0.023 0.000 0.932 233 V CB 0.233 32.076 31.823 0.033 0.000 1.011 233 V HN 1.002 nan 8.190 nan 0.000 0.475 234 T N 4.242 118.794 114.554 -0.003 0.000 2.864 234 T HA 0.660 5.009 4.350 -0.001 0.000 0.299 234 T C -3.031 171.638 174.700 -0.052 0.000 1.166 234 T CA -2.038 60.037 62.100 -0.042 0.000 1.007 234 T CB 2.638 71.512 68.868 0.010 0.000 1.219 234 T HN 0.368 nan 8.240 nan 0.000 0.506 235 P HA 0.337 nan 4.420 nan 0.000 0.274 235 P C 0.554 177.755 177.300 -0.165 0.000 1.256 235 P CA -0.050 62.965 63.100 -0.142 0.000 0.795 235 P CB 0.137 31.805 31.700 -0.055 0.000 1.038 236 G N -0.799 107.665 108.800 -0.560 0.000 2.636 236 G HA2 0.007 3.966 3.960 -0.001 0.000 0.246 236 G HA3 0.007 3.966 3.960 -0.001 0.000 0.246 236 G C 0.818 175.632 174.900 -0.143 0.000 1.216 236 G CA -0.201 44.500 45.100 -0.664 0.000 0.854 236 G HN 0.596 nan 8.290 nan 0.000 0.572 237 H N 0.831 119.834 119.070 -0.111 0.000 2.387 237 H HA -0.117 4.438 4.556 -0.001 0.000 0.299 237 H C 2.521 177.817 175.328 -0.052 0.000 1.099 237 H CA 0.939 56.956 56.048 -0.050 0.000 1.315 237 H CB 0.350 30.102 29.762 -0.017 0.000 1.380 237 H HN 0.490 nan 8.280 nan 0.000 0.513 238 A N 0.408 123.264 122.820 0.060 0.000 2.337 238 A HA 0.088 4.407 4.320 -0.001 0.000 0.227 238 A C 0.613 178.190 177.584 -0.011 0.000 1.259 238 A CA -0.305 51.743 52.037 0.019 0.000 0.870 238 A CB -0.449 18.562 19.000 0.019 0.000 0.927 238 A HN 0.422 nan 8.150 nan 0.000 0.497 239 C N 1.358 120.639 119.300 -0.031 0.000 2.632 239 C HA 0.351 4.810 4.460 -0.001 0.000 0.415 239 C C 2.292 177.290 174.990 0.012 0.000 1.332 239 C CA 0.635 59.644 59.018 -0.015 0.000 1.874 239 C CB -0.207 27.529 27.740 -0.007 0.000 2.596 239 C HN 0.690 nan 8.230 nan 0.000 0.590 240 T N 2.168 116.724 114.554 0.004 0.000 2.942 240 T HA -0.019 4.330 4.350 -0.001 0.000 0.265 240 T C 0.781 175.459 174.700 -0.037 0.000 1.062 240 T CA 0.619 62.710 62.100 -0.014 0.000 1.139 240 T CB -0.174 68.682 68.868 -0.020 0.000 0.883 240 T HN 0.791 nan 8.240 nan 0.000 0.468 241 Q N 1.971 121.746 119.800 -0.041 0.000 2.330 241 Q HA 0.255 4.595 4.340 -0.001 0.000 0.279 241 Q C -0.390 175.462 176.000 -0.247 0.000 1.024 241 Q CA 0.642 56.342 55.803 -0.172 0.000 0.900 241 Q CB 0.786 29.404 28.738 -0.199 0.000 1.221 241 Q HN 0.553 nan 8.270 nan 0.000 0.396 242 K N 2.483 122.664 120.400 -0.365 0.000 2.138 242 K HA 0.454 4.773 4.320 -0.001 0.000 0.263 242 K C -0.958 175.332 176.600 -0.515 0.000 0.965 242 K CA -0.381 55.740 56.287 -0.277 0.000 0.868 242 K CB 1.053 33.456 32.500 -0.162 0.000 1.083 242 K HN 0.398 nan 8.250 nan 0.000 0.443 243 Y N -0.346 119.916 120.300 -0.062 0.000 2.536 243 Y HA 0.202 4.751 4.550 -0.001 0.000 0.347 243 Y C 0.511 176.337 175.900 -0.123 0.000 1.000 243 Y CA -0.956 57.108 58.100 -0.061 0.000 1.051 243 Y CB 2.012 40.457 38.460 -0.024 0.000 1.259 243 Y HN 0.627 nan 8.280 nan 0.000 0.468 244 S N -0.959 114.768 115.700 0.046 0.000 2.652 244 S HA 0.196 4.665 4.470 -0.001 0.000 0.270 244 S C 0.273 174.825 174.600 -0.080 0.000 1.243 244 S CA -0.427 57.722 58.200 -0.084 0.000 0.999 244 S CB 0.613 63.809 63.200 -0.007 0.000 0.973 244 S HN 0.819 nan 8.310 nan 0.000 0.544 245 H N 0.270 119.378 119.070 0.063 0.000 2.457 245 H HA 0.025 4.580 4.556 -0.001 0.000 0.294 245 H C 1.611 176.958 175.328 0.031 0.000 1.064 245 H CA 1.615 57.687 56.048 0.042 0.000 1.330 245 H CB -0.018 29.763 29.762 0.033 0.000 1.395 245 H HN 0.642 nan 8.280 nan 0.000 0.541 246 E N 0.753 121.033 120.200 0.133 0.000 2.106 246 E HA -0.122 4.227 4.350 -0.001 0.000 0.192 246 E C 1.847 178.481 176.600 0.058 0.000 0.984 246 E CA 0.993 57.443 56.400 0.082 0.000 0.806 246 E CB 0.043 29.788 29.700 0.074 0.000 0.750 246 E HN 0.590 nan 8.360 nan 0.000 0.458 247 E N 0.061 120.324 120.200 0.105 0.000 2.107 247 E HA -0.105 4.244 4.350 -0.001 0.000 0.191 247 E C 1.852 178.509 176.600 0.095 0.000 0.982 247 E CA 0.544 57.051 56.400 0.179 0.000 0.809 247 E CB -0.014 29.862 29.700 0.294 0.000 0.756 247 E HN 0.183 nan 8.360 nan 0.000 0.459 248 I N 1.448 122.054 120.570 0.059 0.000 2.226 248 I HA -0.225 3.944 4.170 -0.001 0.000 0.245 248 I C 2.527 178.624 176.117 -0.034 0.000 1.100 248 I CA 1.152 62.455 61.300 0.006 0.000 1.374 248 I CB -1.379 36.636 38.000 0.025 0.000 1.057 248 I HN 0.024 nan 8.210 nan 0.000 0.413 249 A N 0.409 123.212 122.820 -0.029 0.000 1.877 249 A HA -0.266 4.053 4.320 -0.001 0.000 0.216 249 A C 2.350 179.870 177.584 -0.107 0.000 1.186 249 A CA 2.084 54.086 52.037 -0.059 0.000 0.620 249 A CB -0.657 18.330 19.000 -0.023 0.000 0.822 249 A HN 0.368 nan 8.150 nan 0.000 0.443 250 M N 0.377 119.861 119.600 -0.194 0.000 2.080 250 M HA -0.062 4.417 4.480 -0.001 0.000 0.260 250 M C 2.135 178.155 176.300 -0.466 0.000 1.068 250 M CA 1.880 56.927 55.300 -0.421 0.000 1.109 250 M CB -0.705 31.431 32.600 -0.773 0.000 1.342 250 M HN 0.371 nan 8.290 nan 0.000 0.405 251 A N -1.398 121.222 122.820 -0.333 0.000 1.933 251 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 251 A C 2.195 179.774 177.584 -0.009 0.000 1.175 251 A CA 2.235 54.240 52.037 -0.052 0.000 0.628 251 A CB -1.330 17.742 19.000 0.119 0.000 0.814 251 A HN 0.579 nan 8.150 nan 0.000 0.444 252 T N -0.400 114.138 114.554 -0.026 0.000 2.701 252 T HA -0.097 4.252 4.350 -0.001 0.000 0.263 252 T C 1.894 176.634 174.700 0.067 0.000 1.040 252 T CA 1.612 63.724 62.100 0.019 0.000 1.147 252 T CB -0.448 68.390 68.868 -0.050 0.000 0.865 252 T HN 0.138 nan 8.240 nan 0.000 0.426 253 V N 1.675 121.617 119.914 0.048 0.000 2.407 253 V HA -0.174 3.945 4.120 -0.001 0.000 0.248 253 V C 2.761 178.921 176.094 0.110 0.000 1.055 253 V CA 1.888 64.259 62.300 0.119 0.000 1.049 253 V CB -1.147 30.729 31.823 0.088 0.000 0.662 253 V HN 0.540 nan 8.190 nan 0.000 0.455 254 T N 0.421 114.992 114.554 0.028 0.000 2.737 254 T HA -0.132 4.217 4.350 -0.001 0.000 0.265 254 T C 2.118 176.869 174.700 0.085 0.000 1.038 254 T CA 1.592 63.719 62.100 0.045 0.000 1.144 254 T CB -0.422 68.453 68.868 0.012 0.000 0.866 254 T HN 0.569 nan 8.240 nan 0.000 0.434 255 A N 1.346 124.212 122.820 0.078 0.000 1.883 255 A HA -0.043 4.276 4.320 -0.001 0.000 0.217 255 A C 2.304 179.927 177.584 0.066 0.000 1.186 255 A CA 1.369 53.448 52.037 0.071 0.000 0.624 255 A CB -0.904 18.134 19.000 0.063 0.000 0.822 255 A HN 0.486 nan 8.150 nan 0.000 0.444 256 L N -1.419 119.845 121.223 0.070 0.000 2.056 256 L HA -0.156 4.183 4.340 -0.001 0.000 0.207 256 L C 2.804 179.793 176.870 0.198 0.000 1.078 256 L CA 1.450 56.291 54.840 0.002 0.000 0.749 256 L CB -0.492 41.464 42.059 -0.171 0.000 0.901 256 L HN 0.318 nan 8.230 nan 0.000 0.433 257 R N -0.012 120.688 120.500 0.333 0.000 2.152 257 R HA -0.115 4.224 4.340 -0.001 0.000 0.232 257 R C 2.198 178.603 176.300 0.174 0.000 1.117 257 R CA 1.068 57.362 56.100 0.322 0.000 0.981 257 R CB -0.162 30.247 30.300 0.182 0.000 0.870 257 R HN 0.337 nan 8.270 nan 0.000 0.451 258 R N -0.681 119.892 120.500 0.121 0.000 2.297 258 R HA 0.013 4.352 4.340 -0.001 0.000 0.197 258 R C 1.345 177.679 176.300 0.056 0.000 0.943 258 R CA 1.406 57.552 56.100 0.077 0.000 1.038 258 R CB 0.458 30.799 30.300 0.068 0.000 0.957 258 R HN 0.326 nan 8.270 nan 0.000 0.484 259 T N -4.798 109.787 114.554 0.052 0.000 3.098 259 T HA 0.160 4.509 4.350 -0.001 0.000 0.256 259 T C 0.450 175.094 174.700 -0.093 0.000 0.921 259 T CA -0.306 61.804 62.100 0.018 0.000 0.916 259 T CB 0.277 69.172 68.868 0.044 0.000 1.246 259 T HN -0.177 nan 8.240 nan 0.000 0.511 260 V N 4.490 124.328 119.914 -0.127 0.000 2.408 260 V HA 0.405 4.524 4.120 -0.001 0.000 0.267 260 V C -2.508 173.533 176.094 -0.087 0.000 1.047 260 V CA -1.959 60.103 62.300 -0.396 0.000 0.937 260 V CB 0.617 32.106 31.823 -0.556 0.000 0.999 260 V HN 0.247 nan 8.190 nan 0.000 0.472 261 P HA 0.148 nan 4.420 nan 0.000 0.266 261 P C -2.042 175.339 177.300 0.135 0.000 1.195 261 P CA -1.104 61.949 63.100 -0.080 0.000 0.768 261 P CB 0.198 31.799 31.700 -0.163 0.000 0.838 262 P HA -0.186 nan 4.420 nan 0.000 0.221 262 P C 1.074 178.395 177.300 0.035 0.000 1.145 262 P CA 1.477 64.549 63.100 -0.047 0.000 0.795 262 P CB -0.263 31.346 31.700 -0.151 0.000 0.775 263 A N -0.751 122.080 122.820 0.018 0.000 2.067 263 A HA -0.051 4.268 4.320 -0.001 0.000 0.219 263 A C 1.066 178.641 177.584 -0.015 0.000 1.158 263 A CA 0.607 52.637 52.037 -0.011 0.000 0.661 263 A CB -1.219 17.760 19.000 -0.035 0.000 0.801 263 A HN 0.042 nan 8.150 nan 0.000 0.452 264 V N 1.506 121.444 119.914 0.040 0.000 2.458 264 V HA -0.016 4.103 4.120 -0.001 0.000 0.287 264 V C 1.641 177.745 176.094 0.016 0.000 1.009 264 V CA 0.878 63.174 62.300 -0.007 0.000 1.091 264 V CB 0.376 32.146 31.823 -0.088 0.000 0.960 264 V HN 0.561 nan 8.190 nan 0.000 0.476 265 T N 3.791 118.272 114.554 -0.122 0.000 2.759 265 T HA 0.053 4.403 4.350 -0.001 0.000 0.269 265 T C 0.780 175.369 174.700 -0.185 0.000 1.042 265 T CA 1.479 63.432 62.100 -0.245 0.000 1.140 265 T CB -0.034 68.560 68.868 -0.458 0.000 0.864 265 T HN 0.968 nan 8.240 nan 0.000 0.455 266 G N -0.606 108.092 108.800 -0.170 0.000 2.632 266 G HA2 0.503 4.463 3.960 -0.001 0.000 0.292 266 G HA3 0.503 4.463 3.960 -0.001 0.000 0.292 266 G C -2.045 172.690 174.900 -0.275 0.000 1.465 266 G CA -0.685 44.310 45.100 -0.175 0.000 0.824 266 G HN 0.071 nan 8.290 nan 0.000 0.509 267 V N 1.191 120.903 119.914 -0.336 0.000 2.409 267 V HA 0.651 4.770 4.120 -0.001 0.000 0.291 267 V C 0.126 175.891 176.094 -0.549 0.000 1.020 267 V CA -0.436 61.543 62.300 -0.534 0.000 0.848 267 V CB 1.521 32.889 31.823 -0.758 0.000 0.990 267 V HN 1.088 nan 8.190 nan 0.000 0.430 268 T N 1.827 116.087 114.554 -0.489 0.000 2.963 268 T HA 0.596 4.945 4.350 -0.001 0.000 0.343 268 T C -0.463 174.063 174.700 -0.290 0.000 1.146 268 T CA -0.398 61.483 62.100 -0.365 0.000 1.016 268 T CB -0.195 68.497 68.868 -0.292 0.000 1.046 268 T HN 0.132 nan 8.240 nan 0.000 0.496 269 F N 3.216 123.135 119.950 -0.053 0.000 2.563 269 F HA 0.354 4.881 4.527 -0.001 0.000 0.363 269 F C 0.831 176.725 175.800 0.158 0.000 1.123 269 F CA -1.167 56.865 58.000 0.053 0.000 1.307 269 F CB 0.268 39.340 39.000 0.120 0.000 1.115 269 F HN 0.545 nan 8.300 nan 0.000 0.592 270 L N 0.322 121.771 121.223 0.377 0.000 2.357 270 L HA 0.499 4.838 4.340 -0.001 0.000 0.273 270 L C 0.856 177.964 176.870 0.397 0.000 1.080 270 L CA -0.226 54.821 54.840 0.346 0.000 0.803 270 L CB 0.975 43.154 42.059 0.200 0.000 1.174 270 L HN 0.612 nan 8.230 nan 0.000 0.443 271 S N 0.297 116.186 115.700 0.315 0.000 2.470 271 S HA 0.135 4.604 4.470 -0.001 0.000 0.225 271 S C 1.370 175.992 174.600 0.035 0.000 1.006 271 S CA 0.124 58.330 58.200 0.009 0.000 0.934 271 S CB -1.012 61.954 63.200 -0.389 0.000 0.778 271 S HN 1.543 nan 8.310 nan 0.000 0.517 272 G N 1.479 110.329 108.800 0.082 0.000 2.332 272 G HA2 0.119 4.078 3.960 -0.001 0.000 0.277 272 G HA3 0.119 4.078 3.960 -0.001 0.000 0.277 272 G C 1.051 176.011 174.900 0.100 0.000 0.884 272 G CA 0.358 45.506 45.100 0.080 0.000 1.251 272 G HN 1.749 nan 8.290 nan 0.000 0.462 273 G N -1.093 107.754 108.800 0.078 0.000 2.241 273 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.244 273 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.244 273 G C 0.518 175.440 174.900 0.037 0.000 0.998 273 G CA 0.742 45.903 45.100 0.102 0.000 0.621 273 G HN 1.060 nan 8.290 nan 0.000 0.519 274 Q N 1.309 121.118 119.800 0.014 0.000 2.394 274 Q HA 0.501 4.840 4.340 -0.001 0.000 0.248 274 Q C 1.108 177.059 176.000 -0.081 0.000 0.992 274 Q CA 0.353 56.136 55.803 -0.033 0.000 0.888 274 Q CB 0.937 29.640 28.738 -0.058 0.000 1.257 274 Q HN 0.696 nan 8.270 nan 0.000 0.462 275 S N 0.674 116.330 115.700 -0.073 0.000 2.608 275 S HA 0.024 4.493 4.470 -0.001 0.000 0.261 275 S C 0.702 175.231 174.600 -0.118 0.000 1.314 275 S CA -0.474 57.681 58.200 -0.074 0.000 0.992 275 S CB 0.786 63.958 63.200 -0.047 0.000 0.935 275 S HN 0.670 nan 8.310 nan 0.000 0.564 276 E N 0.393 120.530 120.200 -0.105 0.000 2.085 276 E HA -0.209 4.140 4.350 -0.001 0.000 0.194 276 E C 1.841 178.354 176.600 -0.145 0.000 0.994 276 E CA 1.505 57.822 56.400 -0.140 0.000 0.801 276 E CB -0.180 29.474 29.700 -0.078 0.000 0.743 276 E HN 0.794 nan 8.360 nan 0.000 0.453 277 E N 1.191 121.342 120.200 -0.083 0.000 2.072 277 E HA -0.194 4.155 4.350 -0.001 0.000 0.191 277 E C 1.880 178.438 176.600 -0.071 0.000 0.985 277 E CA 1.621 57.989 56.400 -0.053 0.000 0.801 277 E CB -0.009 29.691 29.700 -0.000 0.000 0.750 277 E HN 0.430 nan 8.360 nan 0.000 0.452 278 E N -0.210 119.953 120.200 -0.061 0.000 2.150 278 E HA -0.124 4.225 4.350 -0.001 0.000 0.193 278 E C 2.028 178.575 176.600 -0.089 0.000 0.985 278 E CA 1.022 57.397 56.400 -0.043 0.000 0.814 278 E CB -0.303 29.413 29.700 0.026 0.000 0.752 278 E HN 0.221 nan 8.360 nan 0.000 0.466 279 A N 1.357 124.081 122.820 -0.159 0.000 1.972 279 A HA -0.151 4.168 4.320 -0.001 0.000 0.219 279 A C 2.351 179.853 177.584 -0.137 0.000 1.169 279 A CA 1.708 53.604 52.037 -0.235 0.000 0.635 279 A CB -0.562 18.082 19.000 -0.594 0.000 0.810 279 A HN 0.326 nan 8.150 nan 0.000 0.446 280 S N -0.725 114.863 115.700 -0.188 0.000 2.377 280 S HA -0.042 4.427 4.470 -0.001 0.000 0.223 280 S C 1.913 176.386 174.600 -0.212 0.000 1.030 280 S CA 0.939 58.980 58.200 -0.265 0.000 0.970 280 S CB -0.353 62.534 63.200 -0.521 0.000 0.830 280 S HN 0.359 nan 8.310 nan 0.000 0.473 281 I N 2.980 123.469 120.570 -0.134 0.000 2.179 281 I HA -0.137 4.032 4.170 -0.001 0.000 0.242 281 I C 2.142 178.176 176.117 -0.137 0.000 1.088 281 I CA 1.266 62.494 61.300 -0.120 0.000 1.357 281 I CB -1.770 36.005 38.000 -0.376 0.000 1.051 281 I HN 0.362 nan 8.210 nan 0.000 0.409 282 N N 0.899 119.529 118.700 -0.116 0.000 2.120 282 N HA -0.177 4.562 4.740 -0.001 0.000 0.188 282 N C 1.902 177.374 175.510 -0.065 0.000 1.024 282 N CA 0.962 53.985 53.050 -0.044 0.000 0.852 282 N CB -0.544 37.932 38.487 -0.017 0.000 1.003 282 N HN 0.225 nan 8.380 nan 0.000 0.424 283 L N 1.709 122.905 121.223 -0.046 0.000 2.083 283 L HA -0.116 4.223 4.340 -0.001 0.000 0.209 283 L C 1.816 178.695 176.870 0.015 0.000 1.083 283 L CA 1.642 56.473 54.840 -0.015 0.000 0.752 283 L CB -1.020 41.094 42.059 0.091 0.000 0.899 283 L HN 0.118 nan 8.230 nan 0.000 0.433 284 N N -0.453 118.257 118.700 0.018 0.000 2.106 284 N HA -0.145 4.595 4.740 -0.001 0.000 0.188 284 N C 1.827 177.368 175.510 0.051 0.000 1.029 284 N CA 1.560 54.649 53.050 0.065 0.000 0.848 284 N CB -0.239 38.332 38.487 0.141 0.000 1.007 284 N HN 0.449 nan 8.380 nan 0.000 0.423 285 A N 0.441 123.279 122.820 0.030 0.000 1.933 285 A HA -0.064 4.255 4.320 -0.001 0.000 0.218 285 A C 2.288 179.886 177.584 0.022 0.000 1.175 285 A CA 1.044 53.102 52.037 0.035 0.000 0.628 285 A CB -0.773 18.261 19.000 0.057 0.000 0.814 285 A HN 0.415 nan 8.150 nan 0.000 0.444 286 I N 0.027 120.595 120.570 -0.003 0.000 2.226 286 I HA -0.270 3.900 4.170 -0.001 0.000 0.245 286 I C 2.102 178.252 176.117 0.056 0.000 1.100 286 I CA 1.253 62.551 61.300 -0.004 0.000 1.374 286 I CB -0.368 37.578 38.000 -0.089 0.000 1.057 286 I HN 0.379 nan 8.210 nan 0.000 0.413 287 N N 0.727 119.468 118.700 0.070 0.000 2.396 287 N HA -0.117 4.622 4.740 -0.001 0.000 0.180 287 N C 1.439 176.986 175.510 0.062 0.000 1.028 287 N CA 0.935 54.035 53.050 0.085 0.000 0.893 287 N CB 0.075 38.617 38.487 0.092 0.000 0.967 287 N HN 0.441 nan 8.380 nan 0.000 0.440 288 K N 0.181 120.611 120.400 0.050 0.000 2.393 288 K HA 0.088 4.408 4.320 -0.001 0.000 0.193 288 K C 0.575 177.194 176.600 0.030 0.000 1.026 288 K CA -0.248 56.063 56.287 0.040 0.000 1.064 288 K CB 0.335 32.859 32.500 0.040 0.000 0.833 288 K HN 0.041 nan 8.250 nan 0.000 0.521 289 C N 3.481 122.798 119.300 0.028 0.000 2.538 289 C HA 0.046 4.505 4.460 -0.001 0.000 0.408 289 C C -1.946 173.049 174.990 0.008 0.000 1.421 289 C CA -1.331 57.694 59.018 0.011 0.000 1.642 289 C CB -0.145 27.597 27.740 0.003 0.000 2.553 289 C HN 0.229 nan 8.230 nan 0.000 0.604 290 P HA 0.293 nan 4.420 nan 0.000 0.232 290 P C -0.645 176.648 177.300 -0.012 0.000 1.738 290 P CA 0.710 63.810 63.100 -0.001 0.000 0.948 290 P CB -0.412 31.292 31.700 0.007 0.000 1.943 291 L N -0.429 120.786 121.223 -0.013 0.000 2.465 291 L HA 0.388 4.728 4.340 -0.001 0.000 0.257 291 L C -0.151 176.699 176.870 -0.034 0.000 0.988 291 L CA -1.207 53.620 54.840 -0.023 0.000 0.827 291 L CB 2.160 44.208 42.059 -0.019 0.000 1.397 291 L HN -0.135 nan 8.230 nan 0.000 0.410 292 L N 2.317 123.502 121.223 -0.063 0.000 2.462 292 L HA 0.171 4.510 4.340 -0.001 0.000 0.272 292 L C -0.251 176.506 176.870 -0.189 0.000 1.166 292 L CA 0.202 54.973 54.840 -0.114 0.000 0.880 292 L CB 0.255 42.237 42.059 -0.130 0.000 1.142 292 L HN 0.479 nan 8.230 nan 0.000 0.473 293 K N 5.405 125.674 120.400 -0.218 0.000 2.527 293 K HA 0.257 4.576 4.320 -0.001 0.000 0.240 293 K C -1.703 174.579 176.600 -0.529 0.000 0.989 293 K CA -1.245 54.829 56.287 -0.355 0.000 0.985 293 K CB 1.422 33.940 32.500 0.031 0.000 1.221 293 K HN 0.341 nan 8.250 nan 0.000 0.458 294 P HA -0.072 nan 4.420 nan 0.000 0.247 294 P C -0.930 175.974 177.300 -0.659 0.000 1.225 294 P CA 0.303 62.901 63.100 -0.837 0.000 0.768 294 P CB 0.166 31.326 31.700 -0.901 0.000 1.020 295 W N -0.853 120.409 121.300 -0.063 0.000 3.033 295 W HA 0.660 5.319 4.660 -0.001 0.000 0.336 295 W C -0.664 175.808 176.519 -0.078 0.000 1.173 295 W CA -1.745 55.546 57.345 -0.091 0.000 1.185 295 W CB 0.982 30.368 29.460 -0.123 0.000 1.425 295 W HN -0.225 nan 8.180 nan 0.000 0.536 296 A N 2.373 125.295 122.820 0.171 0.000 2.511 296 A HA 0.458 4.777 4.320 -0.001 0.000 0.242 296 A C -0.579 177.055 177.584 0.083 0.000 1.069 296 A CA 0.119 52.203 52.037 0.079 0.000 0.763 296 A CB 0.192 19.179 19.000 -0.022 0.000 1.001 296 A HN 0.634 nan 8.150 nan 0.000 0.498 297 L N 3.331 124.624 121.223 0.117 0.000 2.337 297 L HA 0.431 4.770 4.340 -0.001 0.000 0.269 297 L C 0.515 177.480 176.870 0.158 0.000 1.018 297 L CA -0.157 54.782 54.840 0.165 0.000 0.876 297 L CB 1.276 43.526 42.059 0.319 0.000 1.236 297 L HN 0.929 nan 8.230 nan 0.000 0.436 298 T N 1.705 116.289 114.554 0.049 0.000 2.573 298 T HA 0.676 5.026 4.350 -0.001 0.000 0.259 298 T C -1.127 173.596 174.700 0.038 0.000 0.886 298 T CA -0.340 61.781 62.100 0.034 0.000 1.110 298 T CB 1.102 69.855 68.868 -0.191 0.000 1.421 298 T HN 0.214 nan 8.240 nan 0.000 0.523 299 F N -0.098 119.702 119.950 -0.250 0.000 2.579 299 F HA 0.850 5.376 4.527 -0.001 0.000 0.324 299 F C -0.120 175.430 175.800 -0.417 0.000 1.058 299 F CA -1.150 56.518 58.000 -0.554 0.000 0.944 299 F CB 1.809 40.096 39.000 -1.188 0.000 1.245 299 F HN 0.370 nan 8.300 nan 0.000 0.477 300 S N 1.809 117.368 115.700 -0.236 0.000 2.386 300 S HA 0.412 4.881 4.470 -0.001 0.000 0.152 300 S C -1.927 172.801 174.600 0.212 0.000 1.511 300 S CA -0.379 57.799 58.200 -0.037 0.000 1.246 300 S CB -0.604 62.576 63.200 -0.034 0.000 1.338 300 S HN 0.517 nan 8.310 nan 0.000 0.409 301 Y N 1.009 121.496 120.300 0.311 0.000 2.334 301 Y HA 0.659 5.208 4.550 -0.002 0.000 0.328 301 Y C 1.255 177.248 175.900 0.154 0.000 1.130 301 Y CA -0.533 57.693 58.100 0.210 0.000 1.163 301 Y CB 1.310 39.873 38.460 0.171 0.000 1.207 301 Y HN 0.480 nan 8.280 nan 0.000 0.471 302 G N 2.127 111.094 108.800 0.278 0.000 2.598 302 G HA2 0.024 3.983 3.960 -0.001 0.000 0.225 302 G HA3 0.024 3.983 3.960 -0.001 0.000 0.225 302 G C 1.315 176.294 174.900 0.131 0.000 1.631 302 G CA -0.215 44.986 45.100 0.167 0.000 0.821 302 G HN 0.546 nan 8.290 nan 0.000 0.610 303 R N 0.698 121.249 120.500 0.085 0.000 2.105 303 R HA 0.026 4.365 4.340 -0.001 0.000 0.239 303 R C 2.696 179.006 176.300 0.017 0.000 1.135 303 R CA 1.163 57.293 56.100 0.051 0.000 0.967 303 R CB -0.327 29.987 30.300 0.024 0.000 0.861 303 R HN 0.335 nan 8.270 nan 0.000 0.442 304 A N 0.215 123.004 122.820 -0.051 0.000 2.216 304 A HA -0.043 4.276 4.320 -0.001 0.000 0.214 304 A C 1.778 179.342 177.584 -0.033 0.000 1.160 304 A CA 0.983 52.917 52.037 -0.172 0.000 0.725 304 A CB -0.090 18.532 19.000 -0.630 0.000 0.784 304 A HN 0.235 nan 8.150 nan 0.000 0.472 305 L N -2.639 118.647 121.223 0.105 0.000 2.717 305 L HA 0.097 4.436 4.340 -0.001 0.000 0.239 305 L C 2.172 179.178 176.870 0.226 0.000 1.086 305 L CA 0.318 55.273 54.840 0.191 0.000 0.897 305 L CB 0.171 42.417 42.059 0.312 0.000 1.214 305 L HN 0.360 nan 8.230 nan 0.000 0.508 306 Q N -0.514 119.381 119.800 0.159 0.000 2.378 306 Q HA 0.186 4.525 4.340 -0.001 0.000 0.229 306 Q C 2.206 178.304 176.000 0.163 0.000 0.882 306 Q CA 0.591 56.495 55.803 0.169 0.000 0.936 306 Q CB 0.471 29.319 28.738 0.185 0.000 1.092 306 Q HN 0.402 nan 8.270 nan 0.000 0.535 307 A N 1.466 124.350 122.820 0.106 0.000 1.873 307 A HA -0.328 3.991 4.320 -0.001 0.000 0.219 307 A C 2.240 179.878 177.584 0.091 0.000 1.269 307 A CA 2.501 54.584 52.037 0.077 0.000 0.671 307 A CB -1.067 17.954 19.000 0.036 0.000 0.842 307 A HN 0.304 nan 8.150 nan 0.000 0.460 308 S N -0.499 115.253 115.700 0.088 0.000 2.382 308 S HA 0.022 4.491 4.470 -0.001 0.000 0.228 308 S C 2.288 176.970 174.600 0.136 0.000 1.027 308 S CA 1.258 59.514 58.200 0.092 0.000 0.991 308 S CB -0.571 62.673 63.200 0.073 0.000 0.823 308 S HN 0.889 nan 8.310 nan 0.000 0.469 309 A N 1.455 124.379 122.820 0.173 0.000 1.877 309 A HA -0.074 4.245 4.320 -0.001 0.000 0.216 309 A C 2.134 179.898 177.584 0.300 0.000 1.186 309 A CA 1.472 53.641 52.037 0.220 0.000 0.620 309 A CB -0.771 18.357 19.000 0.213 0.000 0.822 309 A HN 0.423 nan 8.150 nan 0.000 0.443 310 L N -0.219 121.180 121.223 0.292 0.000 2.017 310 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 310 L C 2.344 179.340 176.870 0.211 0.000 1.073 310 L CA 2.679 57.677 54.840 0.263 0.000 0.745 310 L CB -0.450 41.668 42.059 0.098 0.000 0.894 310 L HN 0.432 nan 8.230 nan 0.000 0.432 311 K N -0.958 119.521 120.400 0.131 0.000 2.057 311 K HA -0.116 4.203 4.320 -0.001 0.000 0.206 311 K C 1.995 178.654 176.600 0.099 0.000 1.050 311 K CA 1.139 57.472 56.287 0.076 0.000 0.935 311 K CB -0.221 32.309 32.500 0.050 0.000 0.715 311 K HN 0.463 nan 8.250 nan 0.000 0.439 312 A N 0.367 123.275 122.820 0.147 0.000 1.972 312 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 312 A C 1.817 179.537 177.584 0.225 0.000 1.169 312 A CA 1.304 53.434 52.037 0.154 0.000 0.635 312 A CB -0.819 18.275 19.000 0.156 0.000 0.810 312 A HN 0.704 nan 8.150 nan 0.000 0.446 313 W N 0.226 121.574 121.300 0.080 0.000 2.407 313 W HA 0.151 4.810 4.660 -0.002 0.000 0.305 313 W C 1.648 178.206 176.519 0.065 0.000 1.196 313 W CA 1.667 59.075 57.345 0.106 0.000 1.311 313 W CB -0.662 28.895 29.460 0.161 0.000 1.135 313 W HN 0.655 nan 8.180 nan 0.000 0.514 314 G N 0.025 108.730 108.800 -0.159 0.000 2.200 314 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.267 314 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.267 314 G C 1.346 175.788 174.900 -0.764 0.000 0.993 314 G CA 1.360 46.238 45.100 -0.369 0.000 0.701 314 G HN 1.592 nan 8.290 nan 0.000 0.524 315 G N -1.639 106.109 108.800 -1.754 0.000 2.157 315 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.248 315 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.248 315 G C 0.175 174.577 174.900 -0.829 0.000 0.979 315 G CA 0.996 45.021 45.100 -1.791 0.000 0.650 315 G HN 1.055 nan 8.290 nan 0.000 0.529 316 K N 0.235 120.301 120.400 -0.556 0.000 2.213 316 K HA 0.434 4.753 4.320 -0.001 0.000 0.270 316 K C 1.129 177.838 176.600 0.182 0.000 1.002 316 K CA -0.379 55.834 56.287 -0.122 0.000 0.868 316 K CB 1.875 34.329 32.500 -0.076 0.000 1.093 316 K HN 0.135 nan 8.250 nan 0.000 0.454 317 K N 2.397 122.872 120.400 0.126 0.000 2.152 317 K HA -0.209 4.110 4.320 -0.001 0.000 0.206 317 K C 0.590 177.347 176.600 0.261 0.000 1.048 317 K CA 1.740 58.164 56.287 0.228 0.000 0.933 317 K CB 0.269 32.788 32.500 0.031 0.000 0.721 317 K HN 0.481 nan 8.250 nan 0.000 0.447 318 E N 0.664 120.959 120.200 0.158 0.000 2.267 318 E HA -0.134 4.215 4.350 -0.001 0.000 0.197 318 E C 0.812 177.509 176.600 0.162 0.000 0.998 318 E CA 1.010 57.489 56.400 0.131 0.000 0.830 318 E CB -0.036 29.711 29.700 0.078 0.000 0.751 318 E HN 0.360 nan 8.360 nan 0.000 0.491 319 N N 0.309 119.144 118.700 0.225 0.000 2.276 319 N HA 0.022 4.761 4.740 -0.001 0.000 0.212 319 N C 1.131 176.815 175.510 0.290 0.000 1.127 319 N CA -0.014 53.179 53.050 0.238 0.000 0.834 319 N CB 0.389 39.020 38.487 0.240 0.000 1.014 319 N HN 0.116 nan 8.380 nan 0.000 0.491 320 L N 1.598 122.998 121.223 0.296 0.000 1.989 320 L HA -0.160 4.180 4.340 -0.001 0.000 0.211 320 L C 1.941 178.879 176.870 0.113 0.000 1.071 320 L CA 1.912 56.877 54.840 0.210 0.000 0.749 320 L CB -0.276 41.905 42.059 0.202 0.000 0.890 320 L HN -0.098 nan 8.230 nan 0.000 0.431 321 K N -0.162 120.301 120.400 0.105 0.000 2.097 321 K HA -0.068 4.251 4.320 -0.001 0.000 0.206 321 K C 2.089 178.738 176.600 0.081 0.000 1.049 321 K CA 1.412 57.744 56.287 0.075 0.000 0.933 321 K CB -0.809 31.732 32.500 0.068 0.000 0.717 321 K HN 0.510 nan 8.250 nan 0.000 0.442 322 A N 1.455 124.337 122.820 0.103 0.000 1.873 322 A HA -0.040 4.280 4.320 -0.001 0.000 0.215 322 A C 2.441 180.096 177.584 0.119 0.000 1.186 322 A CA 1.940 54.039 52.037 0.102 0.000 0.616 322 A CB -0.583 18.482 19.000 0.108 0.000 0.823 322 A HN 0.292 nan 8.150 nan 0.000 0.442 323 A N -0.703 122.209 122.820 0.155 0.000 1.902 323 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 323 A C 2.109 179.769 177.584 0.126 0.000 1.181 323 A CA 1.614 53.754 52.037 0.173 0.000 0.623 323 A CB -0.560 18.583 19.000 0.238 0.000 0.818 323 A HN 0.646 nan 8.150 nan 0.000 0.443 324 Q N -1.203 118.648 119.800 0.085 0.000 2.167 324 Q HA -0.187 4.153 4.340 -0.001 0.000 0.202 324 Q C 1.996 178.062 176.000 0.111 0.000 0.970 324 Q CA 1.369 57.228 55.803 0.092 0.000 0.855 324 Q CB -0.081 28.680 28.738 0.040 0.000 0.911 324 Q HN 0.700 nan 8.270 nan 0.000 0.438 325 E N 0.975 121.223 120.200 0.080 0.000 2.106 325 E HA -0.176 4.173 4.350 -0.001 0.000 0.192 325 E C 1.623 178.254 176.600 0.053 0.000 0.984 325 E CA 1.025 57.457 56.400 0.053 0.000 0.806 325 E CB 0.162 29.891 29.700 0.049 0.000 0.750 325 E HN 0.203 nan 8.360 nan 0.000 0.458 326 E N -0.591 119.661 120.200 0.087 0.000 2.106 326 E HA -0.173 4.176 4.350 -0.001 0.000 0.192 326 E C 1.899 178.559 176.600 0.100 0.000 0.984 326 E CA 0.895 57.347 56.400 0.087 0.000 0.806 326 E CB -0.534 29.233 29.700 0.111 0.000 0.750 326 E HN 0.424 nan 8.360 nan 0.000 0.458 327 Y N 1.686 121.990 120.300 0.008 0.000 2.163 327 Y HA -0.177 4.373 4.550 -0.001 0.000 0.288 327 Y C 2.225 178.115 175.900 -0.016 0.000 1.136 327 Y CA 1.013 59.107 58.100 -0.010 0.000 1.147 327 Y CB -0.545 37.892 38.460 -0.038 0.000 0.987 327 Y HN -0.211 nan 8.280 nan 0.000 0.509 328 V N 1.260 121.003 119.914 -0.285 0.000 2.332 328 V HA -0.344 3.776 4.120 -0.001 0.000 0.248 328 V C 2.369 178.321 176.094 -0.237 0.000 1.055 328 V CA 2.380 64.469 62.300 -0.352 0.000 1.038 328 V CB -0.688 31.052 31.823 -0.140 0.000 0.651 328 V HN 0.352 nan 8.190 nan 0.000 0.450 329 K N -0.389 119.936 120.400 -0.125 0.000 2.057 329 K HA -0.159 4.160 4.320 -0.001 0.000 0.207 329 K C 2.417 178.954 176.600 -0.106 0.000 1.049 329 K CA 1.194 57.435 56.287 -0.077 0.000 0.931 329 K CB -0.210 32.276 32.500 -0.023 0.000 0.714 329 K HN 0.284 nan 8.250 nan 0.000 0.440 330 R N 0.313 120.735 120.500 -0.130 0.000 2.115 330 R HA 0.006 4.345 4.340 -0.001 0.000 0.226 330 R C 2.174 178.322 176.300 -0.253 0.000 1.100 330 R CA 1.178 57.184 56.100 -0.156 0.000 0.980 330 R CB -0.898 29.350 30.300 -0.087 0.000 0.875 330 R HN 0.221 nan 8.270 nan 0.000 0.445 331 A N 1.257 123.881 122.820 -0.326 0.000 1.902 331 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 331 A C 2.359 179.816 177.584 -0.211 0.000 1.181 331 A CA 1.125 52.968 52.037 -0.322 0.000 0.623 331 A CB -0.559 18.153 19.000 -0.480 0.000 0.818 331 A HN 0.188 nan 8.150 nan 0.000 0.443 332 L N -0.856 120.266 121.223 -0.168 0.000 2.056 332 L HA -0.172 4.168 4.340 -0.001 0.000 0.207 332 L C 3.125 179.954 176.870 -0.068 0.000 1.078 332 L CA 1.020 55.811 54.840 -0.083 0.000 0.749 332 L CB -0.611 41.417 42.059 -0.051 0.000 0.901 332 L HN 0.435 nan 8.230 nan 0.000 0.433 333 A N 0.387 123.142 122.820 -0.108 0.000 1.865 333 A HA -0.221 4.098 4.320 -0.001 0.000 0.217 333 A C 2.065 179.415 177.584 -0.391 0.000 1.191 333 A CA 2.002 53.937 52.037 -0.170 0.000 0.623 333 A CB -0.629 18.220 19.000 -0.252 0.000 0.826 333 A HN 0.449 nan 8.150 nan 0.000 0.444 334 N N -0.187 118.243 118.700 -0.449 0.000 2.309 334 N HA -0.101 4.638 4.740 -0.001 0.000 0.182 334 N C 1.959 177.328 175.510 -0.234 0.000 1.018 334 N CA 1.281 53.999 53.050 -0.553 0.000 0.876 334 N CB -0.304 37.474 38.487 -1.181 0.000 0.972 334 N HN 0.507 nan 8.380 nan 0.000 0.434 335 S N 0.927 116.576 115.700 -0.084 0.000 2.368 335 S HA 0.032 4.501 4.470 -0.001 0.000 0.225 335 S C 2.005 176.655 174.600 0.083 0.000 1.030 335 S CA 0.604 58.875 58.200 0.117 0.000 0.999 335 S CB -0.101 63.144 63.200 0.076 0.000 0.844 335 S HN 0.208 nan 8.310 nan 0.000 0.459 336 L N 0.948 122.201 121.223 0.051 0.000 2.093 336 L HA -0.012 4.327 4.340 -0.001 0.000 0.208 336 L C 2.966 179.901 176.870 0.108 0.000 1.085 336 L CA 1.112 56.013 54.840 0.102 0.000 0.755 336 L CB -0.711 41.459 42.059 0.185 0.000 0.904 336 L HN 0.410 nan 8.230 nan 0.000 0.435 337 A N 0.140 122.980 122.820 0.034 0.000 1.902 337 A HA -0.259 4.060 4.320 -0.001 0.000 0.217 337 A C 2.315 179.948 177.584 0.081 0.000 1.181 337 A CA 1.675 53.729 52.037 0.028 0.000 0.623 337 A CB -1.176 17.732 19.000 -0.154 0.000 0.818 337 A HN 0.715 nan 8.150 nan 0.000 0.443 338 C N -1.603 117.768 119.300 0.117 0.000 2.525 338 C HA 0.243 4.702 4.460 -0.001 0.000 0.279 338 C C 1.570 176.624 174.990 0.106 0.000 1.437 338 C CA 0.503 59.610 59.018 0.148 0.000 1.704 338 C CB -1.737 26.125 27.740 0.203 0.000 1.672 338 C HN 0.617 nan 8.230 nan 0.000 0.582 339 Q N -0.130 119.726 119.800 0.093 0.000 2.164 339 Q HA 0.268 4.607 4.340 -0.001 0.000 0.226 339 Q C 1.554 177.597 176.000 0.072 0.000 0.813 339 Q CA 0.460 56.308 55.803 0.074 0.000 0.978 339 Q CB 0.893 29.671 28.738 0.066 0.000 1.149 339 Q HN 0.725 nan 8.270 nan 0.000 0.489 340 G N 2.133 110.984 108.800 0.085 0.000 2.168 340 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.257 340 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.257 340 G C 0.471 175.418 174.900 0.079 0.000 0.997 340 G CA 0.683 45.831 45.100 0.080 0.000 0.708 340 G HN 0.268 nan 8.290 nan 0.000 0.520 341 K N -0.741 119.715 120.400 0.093 0.000 2.498 341 K HA 0.258 4.577 4.320 -0.001 0.000 0.207 341 K C 0.137 176.804 176.600 0.111 0.000 1.033 341 K CA -0.636 55.698 56.287 0.078 0.000 1.138 341 K CB 0.604 33.141 32.500 0.061 0.000 0.860 341 K HN 0.385 nan 8.250 nan 0.000 0.490 342 Y N 2.301 122.598 120.300 -0.005 0.000 2.304 342 Y HA 0.166 4.715 4.550 -0.001 0.000 0.328 342 Y C 0.058 175.944 175.900 -0.022 0.000 1.123 342 Y CA -0.194 57.896 58.100 -0.018 0.000 1.218 342 Y CB 0.784 39.228 38.460 -0.026 0.000 1.207 342 Y HN 0.084 nan 8.280 nan 0.000 0.495 343 T N 3.107 117.241 114.554 -0.700 0.000 2.889 343 T HA 0.340 4.689 4.350 -0.001 0.000 0.315 343 T C -2.522 171.756 174.700 -0.703 0.000 1.291 343 T CA -1.873 59.884 62.100 -0.572 0.000 1.028 343 T CB 1.673 70.392 68.868 -0.248 0.000 1.235 343 T HN 0.296 nan 8.240 nan 0.000 0.491 344 P HA 0.138 nan 4.420 nan 0.000 0.242 344 P C -0.220 176.963 177.300 -0.196 0.000 1.198 344 P CA 0.460 63.369 63.100 -0.319 0.000 0.756 344 P CB -0.116 31.475 31.700 -0.182 0.000 0.911 345 S N -1.959 113.626 115.700 -0.192 0.000 2.333 345 S HA 0.582 5.051 4.470 -0.001 0.000 0.250 345 S C -0.582 173.964 174.600 -0.091 0.000 0.959 345 S CA -0.482 57.653 58.200 -0.109 0.000 1.037 345 S CB 0.438 63.593 63.200 -0.076 0.000 1.215 345 S HN 0.132 nan 8.310 nan 0.000 0.410 346 G N 1.651 110.411 108.800 -0.068 0.000 2.732 346 G HA2 0.592 4.552 3.960 -0.001 0.000 0.296 346 G HA3 0.592 4.552 3.960 -0.001 0.000 0.296 346 G C -0.975 173.914 174.900 -0.019 0.000 1.448 346 G CA -0.565 44.509 45.100 -0.043 0.000 0.911 346 G HN 0.419 nan 8.290 nan 0.000 0.528 347 Q N -0.125 119.669 119.800 -0.011 0.000 1.810 347 Q HA 0.438 4.777 4.340 -0.001 0.000 0.150 347 Q C 0.915 176.916 176.000 0.002 0.000 0.456 347 Q CA 0.736 56.538 55.803 -0.002 0.000 0.727 347 Q CB 0.620 29.356 28.738 -0.004 0.000 0.890 347 Q HN 0.996 nan 8.270 nan 0.000 0.301 348 A N 0.368 123.188 122.820 -0.001 0.000 2.812 348 A HA 0.655 4.974 4.320 -0.001 0.000 0.294 348 A C -0.076 177.508 177.584 -0.001 0.000 1.014 348 A CA 0.298 52.336 52.037 0.001 0.000 1.024 348 A CB 0.252 19.253 19.000 0.002 0.000 1.162 348 A HN 0.251 nan 8.150 nan 0.000 0.511 349 G N -0.470 108.328 108.800 -0.003 0.000 2.659 349 G HA2 0.725 4.685 3.960 -0.001 0.000 0.291 349 G HA3 0.725 4.685 3.960 -0.001 0.000 0.291 349 G C -0.875 174.021 174.900 -0.007 0.000 1.379 349 G CA 0.409 45.506 45.100 -0.004 0.000 1.254 349 G HN 1.349 nan 8.290 nan 0.000 0.590 350 A N 0.683 123.500 122.820 -0.005 0.000 2.601 350 A HA 1.028 5.347 4.320 -0.001 0.000 0.291 350 A C -0.051 177.531 177.584 -0.002 0.000 1.075 350 A CA 0.009 52.043 52.037 -0.006 0.000 0.671 350 A CB 1.209 20.206 19.000 -0.005 0.000 1.277 350 A HN 2.429 nan 8.150 nan 0.000 0.417 351 A N -0.824 121.994 122.820 -0.003 0.000 2.374 351 A HA 0.654 4.973 4.320 -0.001 0.000 0.212 351 A C 0.949 178.534 177.584 0.001 0.000 1.747 351 A CA 1.345 53.382 52.037 0.000 0.000 1.235 351 A CB -1.100 17.900 19.000 -0.001 0.000 0.997 351 A HN 2.393 nan 8.150 nan 0.000 0.456 352 A N 0.048 122.868 122.820 -0.001 0.000 3.707 352 A HA 0.543 4.862 4.320 -0.001 0.000 0.150 352 A C 1.514 179.102 177.584 0.007 0.000 1.404 352 A CA 1.182 53.220 52.037 0.001 0.000 0.977 352 A CB -0.903 18.094 19.000 -0.004 0.000 1.174 352 A HN 1.885 nan 8.150 nan 0.000 0.547 353 S N -0.409 115.296 115.700 0.010 0.000 3.667 353 S HA -0.168 4.301 4.470 -0.001 0.000 0.405 353 S C -0.043 174.569 174.600 0.020 0.000 0.913 353 S CA 0.994 59.204 58.200 0.017 0.000 1.288 353 S CB -1.462 61.748 63.200 0.017 0.000 0.905 353 S HN 0.912 nan 8.310 nan 0.000 0.550 354 E N 1.453 121.666 120.200 0.022 0.000 2.081 354 E HA 0.533 4.882 4.350 -0.001 0.000 0.276 354 E C -1.005 175.617 176.600 0.037 0.000 0.950 354 E CA -0.544 55.872 56.400 0.027 0.000 0.776 354 E CB 1.066 30.780 29.700 0.024 0.000 1.094 354 E HN 0.344 nan 8.360 nan 0.000 0.402 355 S N 5.368 121.094 115.700 0.043 0.000 2.524 355 S HA 0.257 4.727 4.470 -0.001 0.000 0.227 355 S C -1.113 173.531 174.600 0.073 0.000 1.304 355 S CA -0.630 57.605 58.200 0.057 0.000 1.185 355 S CB 0.444 63.675 63.200 0.051 0.000 1.104 355 S HN 0.557 nan 8.310 nan 0.000 0.475 356 L N 3.431 124.709 121.223 0.091 0.000 2.317 356 L HA 0.718 5.057 4.340 -0.001 0.000 0.281 356 L C -0.592 176.420 176.870 0.237 0.000 1.024 356 L CA -0.412 54.497 54.840 0.115 0.000 0.810 356 L CB 0.310 42.413 42.059 0.072 0.000 1.240 356 L HN 0.738 nan 8.230 nan 0.000 0.427 357 F N 7.163 127.130 119.950 0.029 0.000 2.153 357 F HA -0.088 4.438 4.527 -0.001 0.000 0.517 357 F C -0.890 174.939 175.800 0.049 0.000 1.285 357 F CA 0.236 58.259 58.000 0.038 0.000 1.659 357 F CB -0.040 38.983 39.000 0.037 0.000 2.655 357 F HN 0.716 nan 8.300 nan 0.000 0.724 358 I N 3.922 124.714 120.570 0.370 0.000 2.693 358 I HA 0.252 4.421 4.170 -0.001 0.000 0.271 358 I C -1.215 175.020 176.117 0.196 0.000 1.408 358 I CA -0.056 61.337 61.300 0.157 0.000 1.179 358 I CB 1.216 39.277 38.000 0.103 0.000 1.497 358 I HN 0.436 nan 8.210 nan 0.000 0.434 359 S N 4.451 120.263 115.700 0.186 0.000 2.415 359 S HA 0.281 4.750 4.470 -0.001 0.000 0.313 359 S C 0.927 175.616 174.600 0.148 0.000 1.067 359 S CA -0.574 57.735 58.200 0.180 0.000 1.099 359 S CB 0.615 63.964 63.200 0.248 0.000 0.991 359 S HN 0.759 nan 8.310 nan 0.000 0.491 360 N N 2.703 121.411 118.700 0.013 0.000 2.609 360 N HA -0.144 4.595 4.740 -0.001 0.000 0.190 360 N C 0.614 176.191 175.510 0.112 0.000 1.157 360 N CA 0.424 53.532 53.050 0.096 0.000 0.918 360 N CB -0.657 37.788 38.487 -0.070 0.000 0.978 360 N HN 0.733 nan 8.380 nan 0.000 0.448 361 H N 0.307 119.495 119.070 0.198 0.000 2.547 361 H HA 0.222 4.777 4.556 -0.001 0.000 0.272 361 H C 1.404 176.794 175.328 0.104 0.000 0.989 361 H CA 0.761 56.892 56.048 0.137 0.000 1.214 361 H CB 0.156 29.977 29.762 0.098 0.000 1.389 361 H HN 0.415 nan 8.280 nan 0.000 0.577 362 A N 0.004 122.924 122.820 0.167 0.000 2.238 362 A HA 0.113 4.432 4.320 -0.001 0.000 0.208 362 A C -0.017 177.394 177.584 -0.289 0.000 1.177 362 A CA 0.110 52.103 52.037 -0.073 0.000 0.804 362 A CB -0.271 18.617 19.000 -0.188 0.000 0.823 362 A HN 0.159 nan 8.150 nan 0.000 0.482 363 Y N 0.000 120.343 120.300 0.071 0.000 2.660 363 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 363 Y CA 0.000 58.139 58.100 0.065 0.000 1.940 363 Y CB 0.000 38.488 38.460 0.047 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758