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 1bdb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLKGEAVLI TGGASGLGRA LVDRFVAEGA KVAVLDKSAE RLAELETDHG DATA SEQUENCE DNVLGIVGDV RSLEDQKQAA SRCVARFGKI DTLIPNAGIW DYSTALVDLP DATA SEQUENCE EESLDAAFDE VFHINVKGYI HAVKACLPAL VASRGNVIFT ISNAGFYPNG DATA SEQUENCE GGPLYTAAKH AIVGLVRELA FELAPYVRVN GVGSGGINSD LRGPSSLGXX DATA SEQUENCE XXXXXXXPLA DMLKSVLPIG RMPEVEEYTG AYVFFATRGD AAPATGALLN DATA SEQUENCE YDGGLGVRGF FSGAGGNDLL EQLNIH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.277 176.300 -0.039 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 K N 0.853 121.222 120.400 -0.053 0.000 2.366 2 K HA 0.300 4.620 4.320 0.000 0.000 0.198 2 K C 0.976 177.552 176.600 -0.040 0.000 1.044 2 K CA 0.923 57.182 56.287 -0.046 0.000 0.973 2 K CB 0.208 32.676 32.500 -0.054 0.000 0.767 2 K HN 0.599 nan 8.250 nan 0.000 0.475 3 L N 0.736 121.932 121.223 -0.044 0.000 3.218 3 L HA 0.247 4.588 4.340 0.000 0.000 0.279 3 L C 0.113 176.974 176.870 -0.016 0.000 1.287 3 L CA -0.463 54.367 54.840 -0.017 0.000 1.024 3 L CB 0.414 42.477 42.059 0.007 0.000 1.409 3 L HN -0.074 nan 8.230 nan 0.000 0.580 4 K N 1.271 121.657 120.400 -0.023 0.000 2.472 4 K HA 0.157 4.478 4.320 0.000 0.000 0.280 4 K C 1.233 177.819 176.600 -0.023 0.000 1.028 4 K CA 1.195 57.467 56.287 -0.025 0.000 1.045 4 K CB 0.401 32.889 32.500 -0.020 0.000 0.902 4 K HN 0.363 nan 8.250 nan 0.000 0.478 5 G N 2.723 111.502 108.800 -0.035 0.000 2.179 5 G HA2 -0.207 3.754 3.960 0.000 0.000 0.260 5 G HA3 -0.207 3.754 3.960 0.000 0.000 0.260 5 G C -0.208 174.668 174.900 -0.039 0.000 0.977 5 G CA 0.094 45.174 45.100 -0.034 0.000 0.641 5 G HN 0.653 nan 8.290 nan 0.000 0.533 6 E N 0.343 120.521 120.200 -0.037 0.000 2.349 6 E HA 0.640 4.990 4.350 0.000 0.000 0.265 6 E C 0.377 176.932 176.600 -0.075 0.000 1.064 6 E CA 0.393 56.777 56.400 -0.026 0.000 0.886 6 E CB 1.573 31.282 29.700 0.016 0.000 1.036 6 E HN 0.849 nan 8.360 nan 0.000 0.413 7 A N 1.950 124.732 122.820 -0.064 0.000 2.331 7 A HA 0.578 4.898 4.320 0.000 0.000 0.320 7 A C -0.743 176.795 177.584 -0.076 0.000 1.138 7 A CA -0.654 51.320 52.037 -0.104 0.000 0.790 7 A CB 0.994 19.988 19.000 -0.011 0.000 1.206 7 A HN 0.281 nan 8.150 nan 0.000 0.470 8 V N 3.029 122.870 119.914 -0.121 0.000 2.656 8 V HA 0.501 4.622 4.120 0.000 0.000 0.307 8 V C -0.493 175.519 176.094 -0.136 0.000 1.051 8 V CA -0.481 61.716 62.300 -0.173 0.000 0.893 8 V CB 1.692 33.314 31.823 -0.335 0.000 0.999 8 V HN 0.846 nan 8.190 nan 0.000 0.426 9 L N 5.770 126.915 121.223 -0.130 0.000 2.305 9 L HA 0.685 5.025 4.340 0.000 0.000 0.284 9 L C -1.134 175.655 176.870 -0.135 0.000 1.013 9 L CA -0.362 54.425 54.840 -0.087 0.000 0.819 9 L CB 1.211 43.242 42.059 -0.046 0.000 1.227 9 L HN 0.589 nan 8.230 nan 0.000 0.417 10 I N 3.892 124.391 120.570 -0.119 0.000 2.436 10 I HA 0.309 4.479 4.170 0.000 0.000 0.289 10 I C 0.163 176.239 176.117 -0.068 0.000 1.010 10 I CA -0.525 60.697 61.300 -0.131 0.000 1.098 10 I CB 2.243 40.146 38.000 -0.161 0.000 1.266 10 I HN 0.560 nan 8.210 nan 0.000 0.434 11 T N 1.390 115.909 114.554 -0.057 0.000 2.882 11 T HA 0.526 4.876 4.350 0.000 0.000 0.287 11 T C 0.923 175.630 174.700 0.013 0.000 0.992 11 T CA 0.068 62.164 62.100 -0.007 0.000 1.076 11 T CB 1.550 70.429 68.868 0.020 0.000 0.961 11 T HN 1.080 nan 8.240 nan 0.000 0.490 12 G N 1.487 110.308 108.800 0.033 0.000 2.221 12 G HA2 -0.145 3.815 3.960 0.000 0.000 0.265 12 G HA3 -0.145 3.815 3.960 0.000 0.000 0.265 12 G C 0.812 175.725 174.900 0.021 0.000 1.041 12 G CA 0.043 45.169 45.100 0.042 0.000 0.807 12 G HN 1.459 nan 8.290 nan 0.000 0.502 13 G N -0.785 108.019 108.800 0.008 0.000 2.985 13 G HA2 0.438 4.398 3.960 0.000 0.000 0.209 13 G HA3 0.438 4.398 3.960 0.000 0.000 0.209 13 G C 1.456 176.369 174.900 0.022 0.000 1.165 13 G CA 1.337 46.436 45.100 -0.002 0.000 0.776 13 G HN 1.436 nan 8.290 nan 0.000 0.541 14 A N -0.346 122.493 122.820 0.031 0.000 2.208 14 A HA 0.531 4.851 4.320 0.000 0.000 0.209 14 A C 1.214 178.822 177.584 0.040 0.000 1.161 14 A CA 0.956 53.017 52.037 0.040 0.000 0.782 14 A CB 0.050 19.074 19.000 0.040 0.000 0.816 14 A HN 0.533 nan 8.150 nan 0.000 0.477 15 S N -3.415 112.307 115.700 0.036 0.000 2.596 15 S HA 0.566 5.037 4.470 0.000 0.000 0.270 15 S C 0.533 175.152 174.600 0.031 0.000 1.155 15 S CA 0.585 58.806 58.200 0.036 0.000 0.827 15 S CB 0.732 63.954 63.200 0.037 0.000 1.130 15 S HN 2.034 nan 8.310 nan 0.000 0.467 16 G N 2.186 111.005 108.800 0.031 0.000 2.611 16 G HA2 -0.292 3.668 3.960 0.000 0.000 0.301 16 G HA3 -0.292 3.668 3.960 0.000 0.000 0.301 16 G C 0.795 175.713 174.900 0.031 0.000 1.233 16 G CA 0.600 45.717 45.100 0.028 0.000 0.993 16 G HN 1.573 nan 8.290 nan 0.000 0.553 17 L N 1.895 123.132 121.223 0.023 0.000 2.042 17 L HA 0.169 4.509 4.340 0.000 0.000 0.210 17 L C 3.068 179.927 176.870 -0.018 0.000 1.076 17 L CA 3.335 58.185 54.840 0.018 0.000 0.749 17 L CB -1.193 40.866 42.059 0.001 0.000 0.893 17 L HN 1.116 nan 8.230 nan 0.000 0.432 18 G N -0.863 107.925 108.800 -0.020 0.000 2.469 18 G HA2 -0.389 3.571 3.960 0.000 0.000 0.219 18 G HA3 -0.389 3.571 3.960 0.000 0.000 0.219 18 G C 1.755 176.646 174.900 -0.015 0.000 1.150 18 G CA 0.987 46.063 45.100 -0.039 0.000 0.763 18 G HN 0.393 nan 8.290 nan 0.000 0.561 19 R N 1.158 121.668 120.500 0.017 0.000 2.075 19 R HA 0.160 4.500 4.340 0.000 0.000 0.232 19 R C 2.741 179.077 176.300 0.059 0.000 1.126 19 R CA 1.766 57.893 56.100 0.044 0.000 0.963 19 R CB -0.921 29.410 30.300 0.052 0.000 0.858 19 R HN 0.240 nan 8.270 nan 0.000 0.435 20 A N 0.479 123.331 122.820 0.052 0.000 1.933 20 A HA -0.084 4.236 4.320 0.000 0.000 0.218 20 A C 2.246 179.874 177.584 0.073 0.000 1.175 20 A CA 1.446 53.523 52.037 0.068 0.000 0.628 20 A CB -0.581 18.465 19.000 0.075 0.000 0.814 20 A HN 0.359 nan 8.150 nan 0.000 0.444 21 L N -0.649 120.598 121.223 0.040 0.000 2.017 21 L HA -0.165 4.175 4.340 0.000 0.000 0.208 21 L C 2.565 179.531 176.870 0.160 0.000 1.073 21 L CA 1.177 56.070 54.840 0.089 0.000 0.745 21 L CB -0.637 41.363 42.059 -0.099 0.000 0.894 21 L HN 0.250 nan 8.230 nan 0.000 0.432 22 V N -0.017 119.925 119.914 0.046 0.000 2.282 22 V HA -0.341 3.779 4.120 0.000 0.000 0.249 22 V C 2.164 178.252 176.094 -0.011 0.000 1.057 22 V CA 2.105 64.407 62.300 0.003 0.000 1.032 22 V CB -0.603 31.211 31.823 -0.015 0.000 0.645 22 V HN 0.453 nan 8.190 nan 0.000 0.447 23 D N -0.361 120.077 120.400 0.063 0.000 2.104 23 D HA -0.194 4.446 4.640 0.000 0.000 0.194 23 D C 2.299 178.633 176.300 0.056 0.000 0.994 23 D CA 1.576 55.638 54.000 0.103 0.000 0.830 23 D CB -0.321 40.578 40.800 0.165 0.000 0.959 23 D HN 0.288 nan 8.370 nan 0.000 0.452 24 R N -0.002 120.539 120.500 0.068 0.000 2.073 24 R HA -0.071 4.269 4.340 0.000 0.000 0.234 24 R C 2.165 178.424 176.300 -0.068 0.000 1.134 24 R CA 1.108 57.209 56.100 0.001 0.000 0.952 24 R CB -0.976 29.322 30.300 -0.004 0.000 0.850 24 R HN 0.110 nan 8.270 nan 0.000 0.433 25 F N -0.395 119.521 119.950 -0.056 0.000 2.171 25 F HA -0.112 4.415 4.527 0.000 0.000 0.300 25 F C 2.266 178.001 175.800 -0.108 0.000 1.090 25 F CA 1.223 59.179 58.000 -0.072 0.000 1.293 25 F CB -0.388 38.562 39.000 -0.084 0.000 1.013 25 F HN -0.140 nan 8.300 nan 0.000 0.486 26 V N -0.301 119.608 119.914 -0.008 0.000 2.358 26 V HA -0.288 3.832 4.120 0.000 0.000 0.246 26 V C 2.531 178.598 176.094 -0.045 0.000 1.047 26 V CA 1.716 63.958 62.300 -0.098 0.000 1.035 26 V CB -1.252 30.389 31.823 -0.305 0.000 0.658 26 V HN 0.348 nan 8.190 nan 0.000 0.452 27 A N -0.677 122.127 122.820 -0.026 0.000 2.070 27 A HA -0.156 4.164 4.320 0.000 0.000 0.220 27 A C 2.012 179.569 177.584 -0.044 0.000 1.159 27 A CA 1.308 53.335 52.037 -0.016 0.000 0.656 27 A CB -0.272 18.726 19.000 -0.003 0.000 0.800 27 A HN 0.533 nan 8.150 nan 0.000 0.453 28 E N -1.404 118.749 120.200 -0.079 0.000 2.489 28 E HA 0.191 4.541 4.350 0.000 0.000 0.193 28 E C 1.190 177.754 176.600 -0.061 0.000 1.057 28 E CA 0.673 57.015 56.400 -0.096 0.000 0.866 28 E CB 0.091 29.677 29.700 -0.190 0.000 0.916 28 E HN 0.774 nan 8.360 nan 0.000 0.500 29 G N 0.927 109.700 108.800 -0.045 0.000 2.179 29 G HA2 -0.242 3.718 3.960 0.000 0.000 0.220 29 G HA3 -0.242 3.718 3.960 0.000 0.000 0.220 29 G C 0.515 175.384 174.900 -0.051 0.000 0.990 29 G CA 0.071 45.147 45.100 -0.040 0.000 0.646 29 G HN 0.494 nan 8.290 nan 0.000 0.517 30 A N 0.099 122.896 122.820 -0.038 0.000 2.287 30 A HA 0.698 5.018 4.320 0.000 0.000 0.273 30 A C 0.449 177.925 177.584 -0.180 0.000 1.091 30 A CA -0.072 51.930 52.037 -0.059 0.000 0.817 30 A CB 0.566 19.616 19.000 0.082 0.000 1.069 30 A HN 0.190 nan 8.150 nan 0.000 0.492 31 K N 0.558 120.746 120.400 -0.354 0.000 2.159 31 K HA 0.543 4.863 4.320 0.000 0.000 0.266 31 K C -1.310 174.929 176.600 -0.601 0.000 0.975 31 K CA -0.383 55.472 56.287 -0.720 0.000 0.865 31 K CB 1.741 33.307 32.500 -1.557 0.000 1.087 31 K HN 0.350 nan 8.250 nan 0.000 0.446 32 V N 1.707 121.391 119.914 -0.384 0.000 2.531 32 V HA 0.434 4.554 4.120 0.000 0.000 0.301 32 V C -0.320 175.836 176.094 0.104 0.000 1.034 32 V CA -1.113 61.108 62.300 -0.132 0.000 0.865 32 V CB 1.640 33.389 31.823 -0.124 0.000 0.995 32 V HN 0.858 nan 8.190 nan 0.000 0.424 33 A N 4.707 127.621 122.820 0.156 0.000 2.301 33 A HA 0.867 5.187 4.320 0.000 0.000 0.312 33 A C -0.651 176.962 177.584 0.050 0.000 1.182 33 A CA -0.480 51.661 52.037 0.173 0.000 0.826 33 A CB 1.231 20.334 19.000 0.172 0.000 1.134 33 A HN 0.723 nan 8.150 nan 0.000 0.501 34 V N 3.084 123.024 119.914 0.042 0.000 2.540 34 V HA 0.430 4.551 4.120 0.000 0.000 0.302 34 V C -0.757 175.348 176.094 0.018 0.000 1.035 34 V CA -0.518 61.791 62.300 0.016 0.000 0.873 34 V CB 1.456 33.292 31.823 0.022 0.000 0.992 34 V HN 0.825 nan 8.190 nan 0.000 0.428 35 L N 4.628 125.859 121.223 0.012 0.000 2.280 35 L HA 0.761 5.101 4.340 0.000 0.000 0.287 35 L C -0.701 176.186 176.870 0.028 0.000 1.023 35 L CA 0.703 55.555 54.840 0.020 0.000 0.819 35 L CB 0.991 43.063 42.059 0.020 0.000 1.212 35 L HN 0.778 nan 8.230 nan 0.000 0.420 36 D N 2.733 123.152 120.400 0.032 0.000 2.661 36 D HA 0.203 4.843 4.640 0.000 0.000 0.228 36 D C -0.033 176.290 176.300 0.038 0.000 1.210 36 D CA -0.270 53.752 54.000 0.038 0.000 0.826 36 D CB 2.151 42.972 40.800 0.036 0.000 1.542 36 D HN 0.717 nan 8.370 nan 0.000 0.447 37 K N -0.034 120.392 120.400 0.043 0.000 2.365 37 K HA 0.053 4.373 4.320 0.000 0.000 0.197 37 K C 0.730 177.352 176.600 0.036 0.000 1.042 37 K CA 0.101 56.412 56.287 0.040 0.000 0.987 37 K CB 0.223 32.751 32.500 0.046 0.000 0.779 37 K HN 0.066 nan 8.250 nan 0.000 0.484 38 S N 0.535 116.257 115.700 0.036 0.000 2.411 38 S HA 0.390 4.860 4.470 0.000 0.000 0.304 38 S C 1.044 175.662 174.600 0.030 0.000 1.098 38 S CA -0.285 57.935 58.200 0.033 0.000 1.068 38 S CB 0.993 64.214 63.200 0.035 0.000 1.032 38 S HN 0.376 nan 8.310 nan 0.000 0.511 39 A N 4.463 127.299 122.820 0.026 0.000 1.883 39 A HA -0.124 4.196 4.320 0.000 0.000 0.217 39 A C 2.026 179.624 177.584 0.024 0.000 1.186 39 A CA 1.802 53.853 52.037 0.023 0.000 0.624 39 A CB -0.824 18.188 19.000 0.020 0.000 0.822 39 A HN 0.925 nan 8.150 nan 0.000 0.444 40 E N -0.312 119.902 120.200 0.023 0.000 2.058 40 E HA -0.233 4.117 4.350 0.000 0.000 0.194 40 E C 2.253 178.868 176.600 0.025 0.000 0.997 40 E CA 1.272 57.685 56.400 0.022 0.000 0.801 40 E CB -0.138 29.575 29.700 0.021 0.000 0.746 40 E HN 0.604 nan 8.360 nan 0.000 0.450 41 R N -0.020 120.497 120.500 0.028 0.000 2.115 41 R HA -0.042 4.298 4.340 0.000 0.000 0.230 41 R C 2.584 178.905 176.300 0.036 0.000 1.111 41 R CA 0.823 56.942 56.100 0.031 0.000 0.976 41 R CB -0.168 30.153 30.300 0.034 0.000 0.870 41 R HN 0.285 nan 8.270 nan 0.000 0.445 42 L N 0.082 121.327 121.223 0.036 0.000 2.141 42 L HA -0.124 4.216 4.340 0.000 0.000 0.209 42 L C 2.610 179.504 176.870 0.040 0.000 1.094 42 L CA 0.984 55.848 54.840 0.040 0.000 0.763 42 L CB -0.474 41.606 42.059 0.036 0.000 0.908 42 L HN 0.230 nan 8.230 nan 0.000 0.437 43 A N -0.075 122.764 122.820 0.031 0.000 1.902 43 A HA -0.240 4.080 4.320 0.000 0.000 0.217 43 A C 2.145 179.745 177.584 0.027 0.000 1.181 43 A CA 1.710 53.764 52.037 0.027 0.000 0.623 43 A CB -0.420 18.593 19.000 0.021 0.000 0.818 43 A HN 0.425 nan 8.150 nan 0.000 0.443 44 E N -0.812 119.403 120.200 0.025 0.000 2.058 44 E HA -0.211 4.139 4.350 0.000 0.000 0.194 44 E C 1.964 178.577 176.600 0.022 0.000 0.997 44 E CA 1.309 57.720 56.400 0.018 0.000 0.801 44 E CB -0.279 29.431 29.700 0.018 0.000 0.746 44 E HN 0.524 nan 8.360 nan 0.000 0.450 45 L N 1.600 122.852 121.223 0.049 0.000 2.012 45 L HA -0.230 4.110 4.340 0.000 0.000 0.210 45 L C 1.943 178.875 176.870 0.104 0.000 1.073 45 L CA 1.887 56.784 54.840 0.096 0.000 0.748 45 L CB -0.200 41.928 42.059 0.113 0.000 0.891 45 L HN 0.066 nan 8.230 nan 0.000 0.431 46 E N -1.329 118.920 120.200 0.081 0.000 2.153 46 E HA -0.197 4.153 4.350 0.000 0.000 0.194 46 E C 1.967 178.596 176.600 0.049 0.000 0.988 46 E CA 1.591 58.038 56.400 0.078 0.000 0.811 46 E CB -0.134 29.602 29.700 0.059 0.000 0.746 46 E HN 0.565 nan 8.360 nan 0.000 0.466 47 T N 1.153 115.720 114.554 0.021 0.000 2.708 47 T HA -0.131 4.219 4.350 0.000 0.000 0.266 47 T C 1.231 175.910 174.700 -0.036 0.000 1.037 47 T CA 1.453 63.552 62.100 -0.002 0.000 1.146 47 T CB -0.213 68.650 68.868 -0.007 0.000 0.865 47 T HN 0.118 nan 8.240 nan 0.000 0.435 48 D N 0.306 120.654 120.400 -0.087 0.000 2.123 48 D HA -0.052 4.588 4.640 0.000 0.000 0.200 48 D C 1.783 177.894 176.300 -0.316 0.000 0.976 48 D CA 1.090 54.952 54.000 -0.231 0.000 0.831 48 D CB -0.199 40.380 40.800 -0.368 0.000 0.974 48 D HN 0.467 nan 8.370 nan 0.000 0.469 49 H N -0.664 118.423 119.070 0.030 0.000 2.705 49 H HA 0.302 4.858 4.556 0.000 0.000 0.269 49 H C 1.592 176.944 175.328 0.039 0.000 0.998 49 H CA 0.617 56.685 56.048 0.033 0.000 1.193 49 H CB 0.808 30.592 29.762 0.038 0.000 1.485 49 H HN 0.115 nan 8.280 nan 0.000 0.521 50 G N 2.360 111.235 108.800 0.126 0.000 2.574 50 G HA2 -0.377 3.583 3.960 0.000 0.000 0.286 50 G HA3 -0.377 3.583 3.960 0.000 0.000 0.286 50 G C 0.659 175.634 174.900 0.125 0.000 1.212 50 G CA 0.655 45.814 45.100 0.098 0.000 0.979 50 G HN 0.485 nan 8.290 nan 0.000 0.557 51 D N 1.053 121.522 120.400 0.114 0.000 2.324 51 D HA 0.089 4.729 4.640 0.000 0.000 0.235 51 D C 1.409 177.825 176.300 0.193 0.000 1.095 51 D CA 0.641 54.728 54.000 0.146 0.000 0.871 51 D CB -0.340 40.530 40.800 0.116 0.000 0.906 51 D HN 0.305 nan 8.370 nan 0.000 0.522 52 N N 0.129 118.915 118.700 0.142 0.000 2.494 52 N HA 0.003 4.743 4.740 0.000 0.000 0.182 52 N C 0.551 176.096 175.510 0.058 0.000 1.076 52 N CA 0.556 53.641 53.050 0.058 0.000 0.908 52 N CB 0.772 39.273 38.487 0.024 0.000 0.967 52 N HN 0.392 nan 8.380 nan 0.000 0.449 53 V N -1.971 118.053 119.914 0.183 0.000 3.040 53 V HA 0.702 4.822 4.120 0.000 0.000 0.312 53 V C -0.953 175.298 176.094 0.261 0.000 1.115 53 V CA -1.259 61.158 62.300 0.195 0.000 0.998 53 V CB 2.506 34.400 31.823 0.117 0.000 1.042 53 V HN -0.148 nan 8.190 nan 0.000 0.433 54 L N 2.826 124.191 121.223 0.236 0.000 2.406 54 L HA 0.950 5.290 4.340 0.000 0.000 0.272 54 L C 0.154 177.066 176.870 0.070 0.000 0.980 54 L CA 0.169 55.074 54.840 0.109 0.000 0.831 54 L CB 1.504 43.559 42.059 -0.006 0.000 1.253 54 L HN 1.151 nan 8.230 nan 0.000 0.406 55 G N 5.289 114.114 108.800 0.042 0.000 2.335 55 G HA2 0.623 4.583 3.960 0.000 0.000 0.316 55 G HA3 0.623 4.583 3.960 0.000 0.000 0.316 55 G C -1.098 173.811 174.900 0.016 0.000 1.129 55 G CA -0.310 44.811 45.100 0.035 0.000 0.899 55 G HN 0.490 nan 8.290 nan 0.000 0.448 56 I N 2.274 122.853 120.570 0.015 0.000 2.410 56 I HA 0.184 4.354 4.170 0.000 0.000 0.286 56 I C 0.019 176.145 176.117 0.014 0.000 1.009 56 I CA -0.668 60.636 61.300 0.006 0.000 1.111 56 I CB 2.207 40.207 38.000 0.000 0.000 1.262 56 I HN 0.155 nan 8.210 nan 0.000 0.443 57 V N 6.022 125.944 119.914 0.013 0.000 2.427 57 V HA 0.790 4.910 4.120 0.000 0.000 0.268 57 V C 0.735 176.840 176.094 0.018 0.000 1.046 57 V CA 0.075 62.386 62.300 0.018 0.000 0.970 57 V CB 0.259 32.093 31.823 0.017 0.000 1.001 57 V HN 0.963 nan 8.190 nan 0.000 0.476 58 G N 3.530 112.345 108.800 0.025 0.000 2.523 58 G HA2 0.375 4.335 3.960 0.000 0.000 0.291 58 G HA3 0.375 4.335 3.960 0.000 0.000 0.291 58 G C -2.063 172.861 174.900 0.039 0.000 1.450 58 G CA -0.583 44.533 45.100 0.027 0.000 0.790 58 G HN 0.479 nan 8.290 nan 0.000 0.496 59 D N 0.015 120.442 120.400 0.045 0.000 2.168 59 D HA 0.331 4.972 4.640 0.000 0.000 0.246 59 D C 1.866 178.214 176.300 0.081 0.000 1.050 59 D CA -0.199 53.839 54.000 0.062 0.000 0.857 59 D CB 2.125 42.962 40.800 0.062 0.000 1.169 59 D HN 0.435 nan 8.370 nan 0.000 0.453 60 V N 2.789 122.762 119.914 0.098 0.000 2.759 60 V HA -0.087 4.033 4.120 0.000 0.000 0.256 60 V C 1.912 178.112 176.094 0.177 0.000 1.080 60 V CA 0.997 63.374 62.300 0.130 0.000 1.101 60 V CB -0.595 31.313 31.823 0.142 0.000 0.698 60 V HN 0.442 nan 8.190 nan 0.000 0.477 61 R N 1.069 121.658 120.500 0.148 0.000 2.280 61 R HA 0.127 4.467 4.340 0.000 0.000 0.207 61 R C 1.276 177.711 176.300 0.225 0.000 1.043 61 R CA 0.827 57.024 56.100 0.163 0.000 1.006 61 R CB -0.111 30.250 30.300 0.102 0.000 0.885 61 R HN 0.515 nan 8.270 nan 0.000 0.467 62 S N 0.857 116.643 115.700 0.143 0.000 2.411 62 S HA 0.101 4.571 4.470 0.000 0.000 0.294 62 S C 0.913 175.475 174.600 -0.062 0.000 1.115 62 S CA -0.624 57.602 58.200 0.043 0.000 1.071 62 S CB 0.906 64.121 63.200 0.024 0.000 0.967 62 S HN 0.170 nan 8.310 nan 0.000 0.488 63 L N 5.416 126.442 121.223 -0.328 0.000 2.083 63 L HA 0.035 4.375 4.340 0.000 0.000 0.209 63 L C 2.214 178.970 176.870 -0.189 0.000 1.083 63 L CA 1.897 56.454 54.840 -0.471 0.000 0.752 63 L CB -0.535 41.113 42.059 -0.685 0.000 0.899 63 L HN 0.659 nan 8.230 nan 0.000 0.433 64 E N -0.164 119.961 120.200 -0.126 0.000 2.106 64 E HA -0.194 4.157 4.350 0.000 0.000 0.192 64 E C 1.855 178.429 176.600 -0.045 0.000 0.984 64 E CA 1.285 57.643 56.400 -0.071 0.000 0.806 64 E CB -0.277 29.393 29.700 -0.051 0.000 0.750 64 E HN 0.582 nan 8.360 nan 0.000 0.458 65 D N 0.752 121.135 120.400 -0.029 0.000 2.117 65 D HA -0.123 4.518 4.640 0.000 0.000 0.198 65 D C 2.012 178.307 176.300 -0.007 0.000 0.982 65 D CA 0.737 54.732 54.000 -0.009 0.000 0.828 65 D CB -0.136 40.670 40.800 0.011 0.000 0.967 65 D HN 0.186 nan 8.370 nan 0.000 0.464 66 Q N 0.532 120.327 119.800 -0.009 0.000 2.084 66 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 66 Q C 2.073 178.065 176.000 -0.014 0.000 0.978 66 Q CA 0.987 56.791 55.803 0.002 0.000 0.844 66 Q CB -0.138 28.612 28.738 0.020 0.000 0.898 66 Q HN 0.334 nan 8.270 nan 0.000 0.426 67 K N 0.637 121.017 120.400 -0.034 0.000 2.148 67 K HA -0.161 4.159 4.320 0.000 0.000 0.204 67 K C 2.131 178.714 176.600 -0.028 0.000 1.050 67 K CA 0.887 57.154 56.287 -0.033 0.000 0.942 67 K CB -0.025 32.448 32.500 -0.045 0.000 0.724 67 K HN 0.206 nan 8.250 nan 0.000 0.446 68 Q N 0.486 120.271 119.800 -0.026 0.000 2.079 68 Q HA -0.137 4.203 4.340 0.000 0.000 0.200 68 Q C 2.028 178.013 176.000 -0.024 0.000 0.974 68 Q CA 1.360 57.148 55.803 -0.025 0.000 0.840 68 Q CB -0.056 28.669 28.738 -0.021 0.000 0.898 68 Q HN 0.321 nan 8.270 nan 0.000 0.430 69 A N 0.915 123.725 122.820 -0.017 0.000 1.877 69 A HA -0.151 4.169 4.320 0.000 0.000 0.216 69 A C 2.287 179.861 177.584 -0.016 0.000 1.186 69 A CA 1.815 53.844 52.037 -0.013 0.000 0.620 69 A CB -1.027 17.972 19.000 -0.002 0.000 0.822 69 A HN 0.552 nan 8.150 nan 0.000 0.443 70 A N 0.271 123.082 122.820 -0.016 0.000 1.877 70 A HA -0.114 4.206 4.320 0.000 0.000 0.216 70 A C 2.556 180.127 177.584 -0.022 0.000 1.186 70 A CA 2.578 54.606 52.037 -0.016 0.000 0.620 70 A CB -1.073 17.917 19.000 -0.017 0.000 0.822 70 A HN 1.057 nan 8.150 nan 0.000 0.443 71 S N -0.266 115.417 115.700 -0.028 0.000 2.402 71 S HA -0.154 4.316 4.470 0.000 0.000 0.229 71 S C 1.976 176.547 174.600 -0.048 0.000 1.021 71 S CA 1.198 59.377 58.200 -0.034 0.000 0.974 71 S CB -0.418 62.762 63.200 -0.033 0.000 0.800 71 S HN 0.592 nan 8.310 nan 0.000 0.484 72 R N -0.066 120.400 120.500 -0.056 0.000 2.115 72 R HA 0.061 4.401 4.340 0.000 0.000 0.226 72 R C 2.762 178.984 176.300 -0.130 0.000 1.100 72 R CA 1.154 57.200 56.100 -0.089 0.000 0.980 72 R CB -0.933 29.318 30.300 -0.082 0.000 0.875 72 R HN 0.590 nan 8.270 nan 0.000 0.445 73 C N 0.214 119.466 119.300 -0.079 0.000 2.446 73 C HA -0.029 4.431 4.460 0.000 0.000 0.277 73 C C 2.535 177.509 174.990 -0.027 0.000 1.275 73 C CA 0.559 59.550 59.018 -0.045 0.000 1.727 73 C CB -0.629 27.144 27.740 0.056 0.000 2.010 73 C HN 0.274 nan 8.230 nan 0.000 0.486 74 V N 1.529 121.432 119.914 -0.019 0.000 2.427 74 V HA -0.113 4.007 4.120 0.000 0.000 0.248 74 V C 2.865 178.939 176.094 -0.033 0.000 1.051 74 V CA 2.103 64.400 62.300 -0.006 0.000 1.048 74 V CB -1.260 30.556 31.823 -0.011 0.000 0.666 74 V HN 0.683 nan 8.190 nan 0.000 0.456 75 A N 0.505 123.283 122.820 -0.070 0.000 1.877 75 A HA -0.247 4.073 4.320 0.000 0.000 0.216 75 A C 2.321 179.833 177.584 -0.119 0.000 1.186 75 A CA 2.221 54.210 52.037 -0.080 0.000 0.620 75 A CB -0.482 18.467 19.000 -0.084 0.000 0.822 75 A HN 0.482 nan 8.150 nan 0.000 0.443 76 R N -1.397 118.960 120.500 -0.238 0.000 2.062 76 R HA 0.009 4.349 4.340 0.000 0.000 0.229 76 R C 0.914 177.054 176.300 -0.267 0.000 1.128 76 R CA 1.772 57.635 56.100 -0.395 0.000 0.960 76 R CB -0.472 29.358 30.300 -0.784 0.000 0.855 76 R HN 0.425 nan 8.270 nan 0.000 0.432 77 F N -0.999 118.944 119.950 -0.011 0.000 2.678 77 F HA 0.446 4.974 4.527 0.001 0.000 0.305 77 F C 1.520 177.314 175.800 -0.011 0.000 1.090 77 F CA 0.002 57.995 58.000 -0.010 0.000 1.272 77 F CB 0.694 39.686 39.000 -0.013 0.000 1.060 77 F HN 0.325 nan 8.300 nan 0.000 0.576 78 G N 0.652 109.521 108.800 0.115 0.000 2.225 78 G HA2 -0.272 3.688 3.960 0.000 0.000 0.254 78 G HA3 -0.272 3.688 3.960 0.000 0.000 0.254 78 G C 0.436 175.367 174.900 0.051 0.000 0.988 78 G CA 0.611 45.749 45.100 0.064 0.000 0.625 78 G HN 0.470 nan 8.290 nan 0.000 0.527 79 K N -1.097 119.346 120.400 0.072 0.000 2.670 79 K HA 0.686 5.006 4.320 0.000 0.000 0.289 79 K C -1.702 174.928 176.600 0.050 0.000 1.045 79 K CA -0.996 55.316 56.287 0.042 0.000 0.834 79 K CB 0.837 33.354 32.500 0.029 0.000 1.531 79 K HN 0.473 nan 8.250 nan 0.000 0.376 80 I N 1.393 121.974 120.570 0.019 0.000 2.500 80 I HA 0.201 4.371 4.170 0.000 0.000 0.286 80 I C -0.202 175.906 176.117 -0.014 0.000 1.063 80 I CA -0.666 60.638 61.300 0.006 0.000 1.062 80 I CB 1.938 39.933 38.000 -0.008 0.000 1.223 80 I HN 0.596 nan 8.210 nan 0.000 0.435 81 D N 2.977 123.366 120.400 -0.020 0.000 2.269 81 D HA 0.078 4.718 4.640 0.000 0.000 0.220 81 D C 0.353 176.630 176.300 -0.039 0.000 0.962 81 D CA 1.273 55.260 54.000 -0.021 0.000 0.884 81 D CB 0.764 41.558 40.800 -0.010 0.000 1.023 81 D HN 0.389 nan 8.370 nan 0.000 0.484 82 T N 1.154 115.672 114.554 -0.060 0.000 2.861 82 T HA 0.484 4.834 4.350 0.000 0.000 0.287 82 T C -0.827 173.791 174.700 -0.137 0.000 1.003 82 T CA -0.574 61.471 62.100 -0.092 0.000 0.977 82 T CB 2.395 71.213 68.868 -0.082 0.000 0.996 82 T HN -0.116 nan 8.240 nan 0.000 0.448 83 L N 4.074 125.203 121.223 -0.158 0.000 2.341 83 L HA 0.719 5.059 4.340 0.000 0.000 0.278 83 L C -1.386 175.350 176.870 -0.223 0.000 1.005 83 L CA -0.498 54.236 54.840 -0.177 0.000 0.818 83 L CB 0.977 42.939 42.059 -0.162 0.000 1.259 83 L HN 0.681 nan 8.230 nan 0.000 0.418 84 I N 6.629 127.073 120.570 -0.211 0.000 2.555 84 I HA 0.340 4.510 4.170 0.000 0.000 0.275 84 I C -2.304 173.696 176.117 -0.195 0.000 1.082 84 I CA -1.616 59.572 61.300 -0.188 0.000 1.167 84 I CB 1.331 39.234 38.000 -0.161 0.000 1.312 84 I HN 0.471 nan 8.210 nan 0.000 0.493 85 P HA 0.158 nan 4.420 nan 0.000 0.276 85 P C -0.057 176.953 177.300 -0.483 0.000 1.264 85 P CA 0.263 63.112 63.100 -0.417 0.000 0.769 85 P CB 0.757 32.100 31.700 -0.596 0.000 0.840 86 N N 2.343 120.964 118.700 -0.132 0.000 2.149 86 N HA 0.113 4.853 4.740 0.000 0.000 0.229 86 N C 0.052 175.703 175.510 0.236 0.000 1.284 86 N CA -0.121 52.986 53.050 0.095 0.000 0.864 86 N CB 0.212 38.711 38.487 0.020 0.000 1.169 86 N HN 0.287 nan 8.380 nan 0.000 0.478 87 A N 0.139 123.088 122.820 0.215 0.000 2.531 87 A HA 0.557 4.877 4.320 0.000 0.000 0.236 87 A C 0.651 178.368 177.584 0.221 0.000 1.062 87 A CA 0.813 52.963 52.037 0.188 0.000 0.760 87 A CB -0.327 18.763 19.000 0.151 0.000 0.995 87 A HN 0.434 nan 8.150 nan 0.000 0.501 88 G N 0.075 108.961 108.800 0.143 0.000 2.576 88 G HA2 0.601 4.561 3.960 0.000 0.000 0.290 88 G HA3 0.601 4.561 3.960 0.000 0.000 0.290 88 G C -0.953 174.017 174.900 0.116 0.000 1.442 88 G CA -0.120 45.048 45.100 0.113 0.000 0.792 88 G HN 1.537 nan 8.290 nan 0.000 0.491 89 I N -3.216 117.433 120.570 0.132 0.000 2.865 89 I HA 0.815 4.985 4.170 0.000 0.000 0.302 89 I C -0.924 175.296 176.117 0.171 0.000 1.140 89 I CA -1.255 60.124 61.300 0.132 0.000 1.021 89 I CB 2.546 40.607 38.000 0.103 0.000 1.233 89 I HN 0.579 nan 8.210 nan 0.000 0.427 90 W N 4.130 125.304 121.300 -0.209 0.000 2.353 90 W HA 0.454 5.114 4.660 0.000 0.000 0.377 90 W C 0.246 176.591 176.519 -0.289 0.000 1.375 90 W CA -0.080 56.915 57.345 -0.584 0.000 1.503 90 W CB 1.239 30.224 29.460 -0.793 0.000 1.345 90 W HN 0.732 nan 8.180 nan 0.000 0.683 91 D N -0.158 119.776 120.400 -0.777 0.000 2.479 91 D HA 0.002 4.642 4.640 0.000 0.000 0.218 91 D C -0.093 175.826 176.300 -0.635 0.000 1.177 91 D CA -0.494 53.233 54.000 -0.456 0.000 0.830 91 D CB -1.063 39.580 40.800 -0.261 0.000 1.014 91 D HN 0.377 nan 8.370 nan 0.000 0.503 92 Y N 0.699 120.148 120.300 -1.417 0.000 3.825 92 Y HA -0.310 4.240 4.550 0.000 0.000 0.221 92 Y C 0.781 175.992 175.900 -1.149 0.000 1.195 92 Y CA 0.547 57.770 58.100 -1.462 0.000 1.699 92 Y CB -2.448 35.711 38.460 -0.501 0.000 1.531 92 Y HN 0.136 nan 8.280 nan 0.000 0.640 93 S N -0.762 114.217 115.700 -1.202 0.000 3.581 93 S HA -0.212 4.258 4.470 0.000 0.000 0.354 93 S C 0.395 174.853 174.600 -0.237 0.000 1.059 93 S CA 1.024 58.938 58.200 -0.476 0.000 1.060 93 S CB -0.765 62.315 63.200 -0.201 0.000 0.908 93 S HN 0.568 nan 8.310 nan 0.000 0.475 94 T N 2.524 116.940 114.554 -0.231 0.000 2.752 94 T HA 0.503 4.853 4.350 0.000 0.000 0.295 94 T C 0.728 175.387 174.700 -0.067 0.000 0.923 94 T CA 0.354 62.386 62.100 -0.113 0.000 1.112 94 T CB 1.069 69.883 68.868 -0.091 0.000 0.884 94 T HN 0.651 nan 8.240 nan 0.000 0.525 95 A N 3.092 125.889 122.820 -0.039 0.000 2.386 95 A HA 0.335 4.656 4.320 0.000 0.000 0.246 95 A C 1.677 179.256 177.584 -0.008 0.000 1.089 95 A CA -0.554 51.474 52.037 -0.014 0.000 0.790 95 A CB -0.054 18.943 19.000 -0.004 0.000 1.042 95 A HN 0.854 nan 8.150 nan 0.000 0.497 96 L N 2.312 123.536 121.223 0.002 0.000 2.043 96 L HA -0.144 4.196 4.340 0.000 0.000 0.212 96 L C 2.239 179.109 176.870 -0.000 0.000 1.075 96 L CA 2.446 57.289 54.840 0.005 0.000 0.752 96 L CB -0.427 41.636 42.059 0.007 0.000 0.891 96 L HN 0.557 nan 8.230 nan 0.000 0.432 97 V N -0.649 119.264 119.914 -0.002 0.000 2.759 97 V HA -0.191 3.929 4.120 0.000 0.000 0.256 97 V C 1.525 177.615 176.094 -0.005 0.000 1.080 97 V CA 2.073 64.371 62.300 -0.003 0.000 1.101 97 V CB -0.538 31.284 31.823 -0.002 0.000 0.698 97 V HN 0.558 nan 8.190 nan 0.000 0.477 98 D N -0.372 120.023 120.400 -0.008 0.000 2.360 98 D HA 0.168 4.808 4.640 0.000 0.000 0.210 98 D C 0.735 177.027 176.300 -0.013 0.000 1.047 98 D CA 0.085 54.078 54.000 -0.012 0.000 0.854 98 D CB 0.128 40.918 40.800 -0.016 0.000 0.936 98 D HN 0.362 nan 8.370 nan 0.000 0.514 99 L N 2.888 124.105 121.223 -0.009 0.000 2.433 99 L HA 0.161 4.501 4.340 0.000 0.000 0.275 99 L C -2.047 174.821 176.870 -0.004 0.000 1.128 99 L CA -1.453 53.384 54.840 -0.005 0.000 0.875 99 L CB 0.261 42.323 42.059 0.006 0.000 1.171 99 L HN -0.302 nan 8.230 nan 0.000 0.463 100 P HA 0.047 nan 4.420 nan 0.000 0.267 100 P C 0.317 177.615 177.300 -0.004 0.000 1.205 100 P CA -0.200 62.896 63.100 -0.006 0.000 0.765 100 P CB 0.649 32.345 31.700 -0.007 0.000 0.828 101 E N 2.360 122.556 120.200 -0.006 0.000 2.118 101 E HA -0.235 4.115 4.350 0.000 0.000 0.195 101 E C 1.526 178.121 176.600 -0.008 0.000 0.992 101 E CA 1.155 57.550 56.400 -0.009 0.000 0.804 101 E CB 0.035 29.729 29.700 -0.012 0.000 0.741 101 E HN 0.650 nan 8.360 nan 0.000 0.458 102 E N 0.669 120.866 120.200 -0.006 0.000 2.347 102 E HA -0.100 4.250 4.350 0.000 0.000 0.196 102 E C 1.477 178.077 176.600 -0.001 0.000 1.008 102 E CA 1.256 57.653 56.400 -0.005 0.000 0.852 102 E CB 0.092 29.789 29.700 -0.004 0.000 0.783 102 E HN 0.182 nan 8.360 nan 0.000 0.505 103 S N -0.440 115.262 115.700 0.003 0.000 2.730 103 S HA 0.142 4.612 4.470 0.000 0.000 0.244 103 S C 1.436 176.049 174.600 0.020 0.000 1.022 103 S CA -0.439 57.767 58.200 0.010 0.000 1.014 103 S CB 0.156 63.360 63.200 0.007 0.000 0.963 103 S HN 0.081 nan 8.310 nan 0.000 0.540 104 L N 2.953 124.187 121.223 0.017 0.000 2.046 104 L HA -0.005 4.335 4.340 0.000 0.000 0.208 104 L C 1.755 178.657 176.870 0.055 0.000 1.077 104 L CA 1.965 56.825 54.840 0.034 0.000 0.747 104 L CB -0.993 41.074 42.059 0.014 0.000 0.896 104 L HN 0.283 nan 8.230 nan 0.000 0.432 105 D N -0.394 120.018 120.400 0.020 0.000 2.097 105 D HA -0.173 4.468 4.640 0.000 0.000 0.195 105 D C 2.050 178.388 176.300 0.063 0.000 0.989 105 D CA 1.597 55.607 54.000 0.016 0.000 0.827 105 D CB 0.082 40.870 40.800 -0.021 0.000 0.966 105 D HN 0.476 nan 8.370 nan 0.000 0.456 106 A N 1.371 124.216 122.820 0.043 0.000 1.898 106 A HA -0.026 4.294 4.320 0.000 0.000 0.216 106 A C 2.351 179.962 177.584 0.045 0.000 1.181 106 A CA 2.025 54.086 52.037 0.039 0.000 0.620 106 A CB -0.588 18.429 19.000 0.028 0.000 0.819 106 A HN 0.243 nan 8.150 nan 0.000 0.442 107 A N -1.198 121.657 122.820 0.058 0.000 1.933 107 A HA -0.026 4.294 4.320 0.000 0.000 0.218 107 A C 2.025 179.657 177.584 0.079 0.000 1.175 107 A CA 1.516 53.586 52.037 0.055 0.000 0.628 107 A CB -0.713 18.317 19.000 0.049 0.000 0.814 107 A HN 0.662 nan 8.150 nan 0.000 0.444 108 F N 1.249 121.198 119.950 -0.002 0.000 2.069 108 F HA -0.232 4.295 4.527 0.000 0.000 0.298 108 F C 1.852 177.650 175.800 -0.003 0.000 1.113 108 F CA 2.333 60.343 58.000 0.017 0.000 1.214 108 F CB -0.211 38.728 39.000 -0.102 0.000 0.978 108 F HN 0.231 nan 8.300 nan 0.000 0.474 109 D N 0.144 120.589 120.400 0.075 0.000 2.117 109 D HA -0.201 4.439 4.640 0.000 0.000 0.197 109 D C 2.183 178.238 176.300 -0.408 0.000 0.987 109 D CA 1.506 55.291 54.000 -0.358 0.000 0.829 109 D CB -0.453 40.130 40.800 -0.361 0.000 0.961 109 D HN 0.526 nan 8.370 nan 0.000 0.460 110 E N 0.197 120.310 120.200 -0.145 0.000 2.038 110 E HA -0.150 4.200 4.350 0.000 0.000 0.195 110 E C 2.106 178.675 176.600 -0.051 0.000 1.000 110 E CA 0.962 57.332 56.400 -0.051 0.000 0.803 110 E CB 0.134 29.834 29.700 0.001 0.000 0.750 110 E HN -0.003 nan 8.360 nan 0.000 0.448 111 V N 0.272 120.141 119.914 -0.074 0.000 2.295 111 V HA -0.233 3.888 4.120 0.000 0.000 0.246 111 V C 2.037 177.965 176.094 -0.277 0.000 1.049 111 V CA 1.768 63.989 62.300 -0.132 0.000 1.024 111 V CB -0.547 31.203 31.823 -0.121 0.000 0.648 111 V HN 0.282 nan 8.190 nan 0.000 0.447 112 F N -0.297 119.410 119.950 -0.405 0.000 2.293 112 F HA -0.029 4.498 4.527 0.000 0.000 0.297 112 F C 2.363 178.089 175.800 -0.124 0.000 1.089 112 F CA 1.435 59.212 58.000 -0.372 0.000 1.377 112 F CB -0.715 37.913 39.000 -0.619 0.000 1.051 112 F HN 0.252 nan 8.300 nan 0.000 0.511 113 H N -0.608 118.463 119.070 0.001 0.000 2.321 113 H HA -0.124 4.432 4.556 0.000 0.000 0.300 113 H C 2.278 177.578 175.328 -0.046 0.000 1.087 113 H CA 1.466 57.509 56.048 -0.008 0.000 1.319 113 H CB -0.036 29.745 29.762 0.032 0.000 1.379 113 H HN 0.186 nan 8.280 nan 0.000 0.501 114 I N 0.833 121.450 120.570 0.079 0.000 2.141 114 I HA -0.239 3.932 4.170 0.000 0.000 0.236 114 I C 1.867 177.944 176.117 -0.066 0.000 1.071 114 I CA 0.993 62.311 61.300 0.030 0.000 1.345 114 I CB -0.208 37.814 38.000 0.037 0.000 1.066 114 I HN 0.246 nan 8.210 nan 0.000 0.406 115 N N 0.168 118.745 118.700 -0.204 0.000 2.309 115 N HA -0.081 4.659 4.740 0.000 0.000 0.182 115 N C 1.531 176.650 175.510 -0.651 0.000 1.018 115 N CA 1.046 53.835 53.050 -0.436 0.000 0.876 115 N CB -0.008 38.188 38.487 -0.485 0.000 0.972 115 N HN 0.219 nan 8.380 nan 0.000 0.434 116 V N -0.069 119.595 119.914 -0.417 0.000 2.840 116 V HA 0.084 4.204 4.120 0.000 0.000 0.234 116 V C 2.084 178.085 176.094 -0.155 0.000 1.159 116 V CA 0.313 62.407 62.300 -0.343 0.000 1.194 116 V CB -0.209 31.473 31.823 -0.235 0.000 0.971 116 V HN 0.059 nan 8.190 nan 0.000 0.494 117 K N 0.905 121.246 120.400 -0.099 0.000 2.097 117 K HA -0.132 4.188 4.320 0.000 0.000 0.206 117 K C 2.025 178.499 176.600 -0.209 0.000 1.049 117 K CA 1.659 57.835 56.287 -0.186 0.000 0.933 117 K CB -0.544 31.828 32.500 -0.212 0.000 0.717 117 K HN 0.482 nan 8.250 nan 0.000 0.442 118 G N -0.191 108.584 108.800 -0.042 0.000 2.432 118 G HA2 -0.235 3.725 3.960 0.000 0.000 0.219 118 G HA3 -0.235 3.725 3.960 0.000 0.000 0.219 118 G C 1.072 176.131 174.900 0.265 0.000 1.135 118 G CA 0.645 45.813 45.100 0.114 0.000 0.767 118 G HN 0.253 nan 8.290 nan 0.000 0.550 119 Y N 0.486 120.784 120.300 -0.004 0.000 2.220 119 Y HA 0.142 4.692 4.550 0.000 0.000 0.291 119 Y C 2.730 178.702 175.900 0.122 0.000 1.129 119 Y CA -0.275 57.873 58.100 0.079 0.000 1.161 119 Y CB -0.480 37.935 38.460 -0.074 0.000 0.997 119 Y HN 0.137 nan 8.280 nan 0.000 0.522 120 I N -0.995 119.682 120.570 0.179 0.000 2.252 120 I HA -0.346 3.824 4.170 0.000 0.000 0.245 120 I C 2.209 178.443 176.117 0.196 0.000 1.102 120 I CA 1.483 62.867 61.300 0.141 0.000 1.385 120 I CB -0.515 37.506 38.000 0.034 0.000 1.064 120 I HN 0.301 nan 8.210 nan 0.000 0.414 121 H N 0.175 119.307 119.070 0.103 0.000 2.421 121 H HA -0.130 4.426 4.556 0.000 0.000 0.298 121 H C 2.364 177.729 175.328 0.062 0.000 1.087 121 H CA 0.793 56.882 56.048 0.068 0.000 1.330 121 H CB 0.104 29.899 29.762 0.054 0.000 1.388 121 H HN 0.390 nan 8.280 nan 0.000 0.526 122 A N 0.509 123.453 122.820 0.206 0.000 1.902 122 A HA -0.129 4.191 4.320 0.000 0.000 0.217 122 A C 2.589 180.217 177.584 0.073 0.000 1.181 122 A CA 1.462 53.563 52.037 0.106 0.000 0.623 122 A CB -0.694 18.347 19.000 0.068 0.000 0.818 122 A HN 0.199 nan 8.150 nan 0.000 0.443 123 V N 0.179 120.157 119.914 0.107 0.000 2.358 123 V HA -0.211 3.909 4.120 0.000 0.000 0.246 123 V C 2.536 178.666 176.094 0.061 0.000 1.047 123 V CA 2.340 64.681 62.300 0.069 0.000 1.035 123 V CB -0.644 31.249 31.823 0.116 0.000 0.658 123 V HN 0.604 nan 8.190 nan 0.000 0.452 124 K N 1.357 121.813 120.400 0.092 0.000 2.032 124 K HA -0.129 4.192 4.320 0.000 0.000 0.209 124 K C 2.065 178.684 176.600 0.031 0.000 1.048 124 K CA 1.910 58.239 56.287 0.068 0.000 0.927 124 K CB -0.773 31.788 32.500 0.101 0.000 0.712 124 K HN 0.384 nan 8.250 nan 0.000 0.441 125 A N -0.420 122.417 122.820 0.028 0.000 1.930 125 A HA -0.125 4.195 4.320 0.000 0.000 0.217 125 A C 2.199 179.779 177.584 -0.006 0.000 1.175 125 A CA 1.648 53.685 52.037 -0.000 0.000 0.627 125 A CB -0.726 18.273 19.000 -0.002 0.000 0.815 125 A HN 0.513 nan 8.150 nan 0.000 0.443 126 C N -0.898 118.399 119.300 -0.004 0.000 2.697 126 C HA 0.253 4.714 4.460 0.000 0.000 0.267 126 C C 2.189 177.166 174.990 -0.022 0.000 1.278 126 C CA 0.019 59.026 59.018 -0.018 0.000 1.708 126 C CB -1.277 26.446 27.740 -0.029 0.000 1.860 126 C HN 0.612 nan 8.230 nan 0.000 0.589 127 L N 3.124 124.338 121.223 -0.015 0.000 1.978 127 L HA -0.109 4.232 4.340 0.000 0.000 0.218 127 L C -0.515 176.335 176.870 -0.033 0.000 1.075 127 L CA 2.610 57.438 54.840 -0.019 0.000 0.767 127 L CB -1.691 40.363 42.059 -0.008 0.000 0.890 127 L HN 0.129 nan 8.230 nan 0.000 0.434 128 P HA -0.151 nan 4.420 nan 0.000 0.215 128 P C 1.515 178.786 177.300 -0.048 0.000 1.153 128 P CA 2.108 65.180 63.100 -0.047 0.000 0.853 128 P CB -0.222 31.454 31.700 -0.040 0.000 0.788 129 A N -0.726 122.072 122.820 -0.037 0.000 1.898 129 A HA -0.123 4.197 4.320 0.000 0.000 0.216 129 A C 2.242 179.806 177.584 -0.033 0.000 1.181 129 A CA 1.272 53.290 52.037 -0.031 0.000 0.620 129 A CB -1.587 17.400 19.000 -0.022 0.000 0.819 129 A HN 0.095 nan 8.150 nan 0.000 0.442 130 L N -0.447 120.755 121.223 -0.035 0.000 2.046 130 L HA -0.162 4.179 4.340 0.000 0.000 0.208 130 L C 2.510 179.364 176.870 -0.027 0.000 1.077 130 L CA 1.050 55.870 54.840 -0.033 0.000 0.747 130 L CB -0.579 41.456 42.059 -0.040 0.000 0.896 130 L HN 0.240 nan 8.230 nan 0.000 0.432 131 V N 0.096 119.982 119.914 -0.046 0.000 2.343 131 V HA -0.288 3.832 4.120 0.000 0.000 0.247 131 V C 2.748 178.780 176.094 -0.103 0.000 1.051 131 V CA 1.801 64.050 62.300 -0.085 0.000 1.036 131 V CB -0.880 30.847 31.823 -0.159 0.000 0.654 131 V HN 0.486 nan 8.190 nan 0.000 0.451 132 A N 0.541 123.312 122.820 -0.083 0.000 1.933 132 A HA -0.174 4.146 4.320 0.000 0.000 0.218 132 A C 2.399 179.963 177.584 -0.033 0.000 1.175 132 A CA 2.107 54.103 52.037 -0.068 0.000 0.628 132 A CB -0.549 18.419 19.000 -0.052 0.000 0.814 132 A HN 0.690 nan 8.150 nan 0.000 0.444 133 S N -1.775 113.913 115.700 -0.019 0.000 2.575 133 S HA 0.112 4.582 4.470 0.000 0.000 0.215 133 S C 0.495 175.102 174.600 0.011 0.000 0.966 133 S CA 0.109 58.307 58.200 -0.004 0.000 0.911 133 S CB -0.038 63.158 63.200 -0.006 0.000 0.780 133 S HN 0.433 nan 8.310 nan 0.000 0.514 134 R N 0.773 121.290 120.500 0.028 0.000 3.264 134 R HA -0.105 4.235 4.340 0.000 0.000 0.251 134 R C 0.545 176.859 176.300 0.022 0.000 0.971 134 R CA 0.722 56.858 56.100 0.061 0.000 0.658 134 R CB -2.836 27.508 30.300 0.074 0.000 1.095 134 R HN 0.636 nan 8.270 nan 0.000 0.443 135 G N 0.559 109.362 108.800 0.004 0.000 2.574 135 G HA2 0.529 4.489 3.960 0.000 0.000 0.248 135 G HA3 0.529 4.489 3.960 0.000 0.000 0.248 135 G C 0.198 175.075 174.900 -0.037 0.000 1.422 135 G CA 0.012 45.100 45.100 -0.019 0.000 1.051 135 G HN 0.467 nan 8.290 nan 0.000 0.560 136 N N -2.450 116.212 118.700 -0.063 0.000 2.591 136 N HA 0.408 5.148 4.740 0.000 0.000 0.263 136 N C -1.914 173.503 175.510 -0.155 0.000 1.308 136 N CA -0.508 52.483 53.050 -0.099 0.000 0.837 136 N CB 2.020 40.458 38.487 -0.082 0.000 1.548 136 N HN 0.338 nan 8.380 nan 0.000 0.493 137 V N 1.059 120.831 119.914 -0.237 0.000 2.495 137 V HA 0.535 4.655 4.120 0.000 0.000 0.298 137 V C -0.224 175.596 176.094 -0.458 0.000 1.031 137 V CA -0.669 61.397 62.300 -0.390 0.000 0.871 137 V CB 1.333 32.827 31.823 -0.548 0.000 0.988 137 V HN 0.612 nan 8.190 nan 0.000 0.432 138 I N 4.861 125.188 120.570 -0.405 0.000 2.420 138 I HA 0.437 4.607 4.170 0.000 0.000 0.282 138 I C -0.936 175.040 176.117 -0.236 0.000 1.019 138 I CA -0.197 60.925 61.300 -0.297 0.000 1.130 138 I CB 1.163 39.133 38.000 -0.050 0.000 1.262 138 I HN 0.351 nan 8.210 nan 0.000 0.454 139 F N 3.250 123.136 119.950 -0.105 0.000 2.396 139 F HA 0.303 4.830 4.527 0.000 0.000 0.343 139 F C 1.119 176.960 175.800 0.069 0.000 1.104 139 F CA -0.392 57.563 58.000 -0.075 0.000 1.161 139 F CB 1.173 40.179 39.000 0.011 0.000 1.146 139 F HN 0.286 nan 8.300 nan 0.000 0.522 140 T N 5.290 120.062 114.554 0.363 0.000 2.737 140 T HA 0.381 4.731 4.350 0.000 0.000 0.296 140 T C 1.234 176.137 174.700 0.338 0.000 0.922 140 T CA -0.003 62.326 62.100 0.382 0.000 1.079 140 T CB 0.226 69.310 68.868 0.359 0.000 0.892 140 T HN 0.399 nan 8.240 nan 0.000 0.514 141 I N 1.868 122.570 120.570 0.219 0.000 4.994 141 I HA 0.394 4.564 4.170 0.000 0.000 0.231 141 I C 0.931 177.077 176.117 0.048 0.000 0.970 141 I CA -0.230 61.117 61.300 0.079 0.000 1.658 141 I CB 0.060 38.087 38.000 0.045 0.000 1.476 141 I HN 0.728 nan 8.210 nan 0.000 0.462 142 S N 0.258 116.023 115.700 0.108 0.000 2.453 142 S HA -0.082 4.388 4.470 0.000 0.000 0.287 142 S C -0.234 174.470 174.600 0.173 0.000 0.698 142 S CA -0.023 58.237 58.200 0.101 0.000 1.407 142 S CB -1.133 62.106 63.200 0.065 0.000 1.728 142 S HN 0.576 nan 8.310 nan 0.000 0.434 143 N N 1.743 120.559 118.700 0.192 0.000 2.381 143 N HA 0.124 4.865 4.740 0.000 0.000 0.182 143 N C 1.840 177.459 175.510 0.181 0.000 1.025 143 N CA 1.101 54.312 53.050 0.268 0.000 0.888 143 N CB -0.300 38.388 38.487 0.335 0.000 0.965 143 N HN 1.052 nan 8.380 nan 0.000 0.438 144 A N 0.372 123.270 122.820 0.131 0.000 2.121 144 A HA 0.110 4.430 4.320 0.000 0.000 0.218 144 A C 2.180 179.685 177.584 -0.131 0.000 1.154 144 A CA 1.102 53.193 52.037 0.090 0.000 0.679 144 A CB -0.939 18.137 19.000 0.125 0.000 0.795 144 A HN 0.481 nan 8.150 nan 0.000 0.458 145 G N -2.882 105.670 108.800 -0.413 0.000 2.985 145 G HA2 0.287 4.247 3.960 0.000 0.000 0.209 145 G HA3 0.287 4.247 3.960 0.000 0.000 0.209 145 G C 0.772 174.590 174.900 -1.803 0.000 1.165 145 G CA 0.517 45.008 45.100 -1.015 0.000 0.776 145 G HN 0.450 nan 8.290 nan 0.000 0.541 146 F N -1.786 117.729 119.950 -0.726 0.000 2.671 146 F HA 0.405 4.932 4.527 0.000 0.000 0.303 146 F C -0.039 175.478 175.800 -0.473 0.000 0.935 146 F CA -0.619 56.914 58.000 -0.779 0.000 1.136 146 F CB 0.580 38.878 39.000 -1.171 0.000 0.929 146 F HN -0.092 nan 8.300 nan 0.000 0.659 147 Y N 0.508 120.971 120.300 0.272 0.000 2.570 147 Y HA 0.610 5.160 4.550 0.000 0.000 0.345 147 Y C -2.421 173.607 175.900 0.213 0.000 1.014 147 Y CA -3.751 54.486 58.100 0.227 0.000 1.063 147 Y CB -0.211 38.355 38.460 0.177 0.000 1.272 147 Y HN -0.308 nan 8.280 nan 0.000 0.477 148 P HA 0.132 nan 4.420 nan 0.000 0.279 148 P C -0.316 177.113 177.300 0.215 0.000 1.282 148 P CA -0.242 62.987 63.100 0.215 0.000 0.788 148 P CB 0.726 32.515 31.700 0.148 0.000 1.139 149 N N -2.370 116.435 118.700 0.175 0.000 2.800 149 N HA -0.165 4.575 4.740 0.000 0.000 0.250 149 N C 0.824 176.466 175.510 0.219 0.000 1.078 149 N CA 0.498 53.648 53.050 0.167 0.000 0.804 149 N CB -1.248 37.319 38.487 0.134 0.000 1.135 149 N HN 0.681 nan 8.380 nan 0.000 0.565 150 G N -0.779 108.186 108.800 0.274 0.000 3.088 150 G HA2 0.531 4.492 3.960 0.000 0.000 0.217 150 G HA3 0.531 4.492 3.960 0.000 0.000 0.217 150 G C 0.486 175.706 174.900 0.534 0.000 1.159 150 G CA 0.728 46.035 45.100 0.345 0.000 0.760 150 G HN 0.551 nan 8.290 nan 0.000 0.550 151 G N -1.795 107.251 108.800 0.410 0.000 2.349 151 G HA2 0.534 4.494 3.960 0.000 0.000 0.294 151 G HA3 0.534 4.494 3.960 0.000 0.000 0.294 151 G C -0.064 174.898 174.900 0.102 0.000 1.380 151 G CA 0.072 45.339 45.100 0.278 0.000 0.811 151 G HN 0.518 nan 8.290 nan 0.000 0.519 152 G N -0.704 108.079 108.800 -0.028 0.000 2.508 152 G HA2 0.575 4.535 3.960 0.000 0.000 0.278 152 G HA3 0.575 4.535 3.960 0.000 0.000 0.278 152 G C -0.692 174.238 174.900 0.050 0.000 1.389 152 G CA -0.178 44.918 45.100 -0.006 0.000 1.050 152 G HN 0.453 nan 8.290 nan 0.000 0.522 153 P HA -0.081 nan 4.420 nan 0.000 0.216 153 P C 2.073 179.433 177.300 0.100 0.000 1.150 153 P CA 1.007 64.143 63.100 0.059 0.000 0.837 153 P CB 0.103 31.835 31.700 0.053 0.000 0.786 154 L N -2.179 119.112 121.223 0.112 0.000 2.005 154 L HA -0.173 4.167 4.340 0.000 0.000 0.207 154 L C 2.866 179.767 176.870 0.052 0.000 1.072 154 L CA 1.656 56.596 54.840 0.167 0.000 0.744 154 L CB -1.271 40.866 42.059 0.130 0.000 0.895 154 L HN -0.089 nan 8.230 nan 0.000 0.433 155 Y N 0.862 121.105 120.300 -0.096 0.000 2.242 155 Y HA -0.226 4.324 4.550 0.000 0.000 0.291 155 Y C 2.664 178.524 175.900 -0.068 0.000 1.137 155 Y CA 1.925 59.956 58.100 -0.116 0.000 1.181 155 Y CB -0.364 38.075 38.460 -0.035 0.000 0.989 155 Y HN 0.076 nan 8.280 nan 0.000 0.527 156 T N 0.233 114.822 114.554 0.058 0.000 2.777 156 T HA -0.148 4.203 4.350 0.000 0.000 0.266 156 T C 2.118 176.800 174.700 -0.031 0.000 1.040 156 T CA 1.333 63.449 62.100 0.028 0.000 1.141 156 T CB -0.666 68.246 68.868 0.074 0.000 0.868 156 T HN 0.451 nan 8.240 nan 0.000 0.444 157 A N 1.387 124.192 122.820 -0.025 0.000 1.930 157 A HA 0.230 4.550 4.320 0.000 0.000 0.217 157 A C 2.625 180.181 177.584 -0.047 0.000 1.175 157 A CA 1.679 53.733 52.037 0.028 0.000 0.627 157 A CB -1.022 18.118 19.000 0.232 0.000 0.815 157 A HN 0.491 nan 8.150 nan 0.000 0.443 158 A N -0.346 122.245 122.820 -0.382 0.000 1.902 158 A HA -0.124 4.196 4.320 0.000 0.000 0.217 158 A C 2.072 179.323 177.584 -0.556 0.000 1.181 158 A CA 1.759 53.310 52.037 -0.810 0.000 0.623 158 A CB -0.306 17.962 19.000 -1.220 0.000 0.818 158 A HN 0.311 nan 8.150 nan 0.000 0.443 159 K N -0.656 119.424 120.400 -0.533 0.000 2.155 159 K HA -0.097 4.224 4.320 0.000 0.000 0.203 159 K C 1.757 178.118 176.600 -0.398 0.000 1.052 159 K CA 1.558 57.541 56.287 -0.507 0.000 0.948 159 K CB -0.612 31.541 32.500 -0.579 0.000 0.728 159 K HN 0.691 nan 8.250 nan 0.000 0.448 160 H N 0.621 119.467 119.070 -0.373 0.000 2.423 160 H HA 0.006 4.562 4.556 0.000 0.000 0.297 160 H C 1.849 177.022 175.328 -0.260 0.000 1.075 160 H CA 1.474 57.327 56.048 -0.325 0.000 1.342 160 H CB -0.107 29.526 29.762 -0.216 0.000 1.395 160 H HN 0.242 nan 8.280 nan 0.000 0.530 161 A N 0.839 123.600 122.820 -0.098 0.000 1.940 161 A HA -0.169 4.151 4.320 0.000 0.000 0.219 161 A C 1.985 179.447 177.584 -0.203 0.000 1.176 161 A CA 1.578 53.550 52.037 -0.107 0.000 0.631 161 A CB -0.464 18.491 19.000 -0.074 0.000 0.814 161 A HN 0.297 nan 8.150 nan 0.000 0.446 162 I N -0.095 120.288 120.570 -0.311 0.000 2.493 162 I HA -0.133 4.037 4.170 0.000 0.000 0.254 162 I C 2.385 178.327 176.117 -0.291 0.000 1.160 162 I CA 0.799 61.873 61.300 -0.377 0.000 1.445 162 I CB -1.463 36.300 38.000 -0.396 0.000 1.086 162 I HN 0.130 nan 8.210 nan 0.000 0.433 163 V N 1.492 121.241 119.914 -0.274 0.000 2.343 163 V HA -0.187 3.933 4.120 0.000 0.000 0.247 163 V C 2.703 178.732 176.094 -0.108 0.000 1.051 163 V CA 2.025 64.202 62.300 -0.204 0.000 1.036 163 V CB -1.451 30.180 31.823 -0.320 0.000 0.654 163 V HN 0.495 nan 8.190 nan 0.000 0.451 164 G N -0.372 108.366 108.800 -0.103 0.000 2.422 164 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 164 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 164 G C 1.579 176.458 174.900 -0.035 0.000 1.146 164 G CA 0.765 45.835 45.100 -0.049 0.000 0.769 164 G HN 0.458 nan 8.290 nan 0.000 0.547 165 L N 0.210 121.373 121.223 -0.099 0.000 2.046 165 L HA -0.096 4.245 4.340 0.000 0.000 0.208 165 L C 3.002 179.919 176.870 0.078 0.000 1.077 165 L CA 0.517 55.312 54.840 -0.074 0.000 0.747 165 L CB -0.553 41.307 42.059 -0.332 0.000 0.896 165 L HN 0.090 nan 8.230 nan 0.000 0.432 166 V N 0.087 120.045 119.914 0.074 0.000 2.287 166 V HA -0.317 3.804 4.120 0.000 0.000 0.248 166 V C 2.634 178.801 176.094 0.122 0.000 1.053 166 V CA 1.932 64.346 62.300 0.190 0.000 1.027 166 V CB -0.621 31.281 31.823 0.132 0.000 0.646 166 V HN 0.446 nan 8.190 nan 0.000 0.447 167 R N -0.245 120.300 120.500 0.076 0.000 2.062 167 R HA -0.152 4.188 4.340 0.000 0.000 0.229 167 R C 2.369 178.740 176.300 0.118 0.000 1.128 167 R CA 1.504 57.650 56.100 0.077 0.000 0.960 167 R CB -0.339 29.986 30.300 0.042 0.000 0.855 167 R HN 0.462 nan 8.270 nan 0.000 0.432 168 E N 1.268 121.537 120.200 0.115 0.000 2.106 168 E HA -0.091 4.259 4.350 0.000 0.000 0.192 168 E C 1.782 178.503 176.600 0.200 0.000 0.984 168 E CA 1.131 57.632 56.400 0.168 0.000 0.806 168 E CB -0.071 29.703 29.700 0.123 0.000 0.750 168 E HN 0.249 nan 8.360 nan 0.000 0.458 169 L N -0.421 120.900 121.223 0.162 0.000 2.240 169 L HA 0.102 4.442 4.340 0.000 0.000 0.211 169 L C 2.390 179.322 176.870 0.103 0.000 1.106 169 L CA 0.647 55.570 54.840 0.139 0.000 0.793 169 L CB -0.446 41.720 42.059 0.179 0.000 0.927 169 L HN 0.170 nan 8.230 nan 0.000 0.446 170 A N 0.429 123.319 122.820 0.117 0.000 1.902 170 A HA -0.270 4.050 4.320 0.000 0.000 0.217 170 A C 2.139 179.788 177.584 0.108 0.000 1.181 170 A CA 1.577 53.662 52.037 0.081 0.000 0.623 170 A CB -0.703 18.339 19.000 0.071 0.000 0.818 170 A HN 0.402 nan 8.150 nan 0.000 0.443 171 F N 1.048 121.010 119.950 0.019 0.000 2.051 171 F HA -0.127 4.400 4.527 0.000 0.000 0.296 171 F C 2.155 177.966 175.800 0.020 0.000 1.122 171 F CA 2.170 60.179 58.000 0.015 0.000 1.201 171 F CB -0.654 38.356 39.000 0.018 0.000 0.978 171 F HN 0.360 nan 8.300 nan 0.000 0.472 172 E N 0.320 120.363 120.200 -0.262 0.000 2.110 172 E HA -0.180 4.170 4.350 0.000 0.000 0.193 172 E C 2.119 178.586 176.600 -0.222 0.000 0.988 172 E CA 1.557 57.731 56.400 -0.375 0.000 0.804 172 E CB -0.299 29.348 29.700 -0.088 0.000 0.745 172 E HN 0.475 nan 8.360 nan 0.000 0.458 173 L N 0.325 121.490 121.223 -0.098 0.000 2.567 173 L HA 0.205 4.546 4.340 0.000 0.000 0.225 173 L C 1.035 177.887 176.870 -0.030 0.000 1.119 173 L CA -0.574 54.246 54.840 -0.033 0.000 0.871 173 L CB -0.094 41.964 42.059 -0.001 0.000 1.036 173 L HN -0.048 nan 8.230 nan 0.000 0.459 174 A N 1.526 124.288 122.820 -0.097 0.000 2.425 174 A HA 0.315 4.635 4.320 0.000 0.000 0.242 174 A C -1.410 176.059 177.584 -0.192 0.000 1.077 174 A CA -0.729 51.235 52.037 -0.121 0.000 0.781 174 A CB -0.238 18.707 19.000 -0.093 0.000 1.020 174 A HN 0.047 nan 8.150 nan 0.000 0.494 175 P HA 0.123 nan 4.420 nan 0.000 0.261 175 P C -0.097 176.961 177.300 -0.403 0.000 1.352 175 P CA 0.522 63.399 63.100 -0.371 0.000 0.891 175 P CB 0.024 31.461 31.700 -0.439 0.000 1.383 176 Y N -0.203 120.068 120.300 -0.048 0.000 2.301 176 Y HA 0.071 4.621 4.550 0.000 0.000 0.295 176 Y C 1.399 177.271 175.900 -0.046 0.000 1.119 176 Y CA 0.501 58.575 58.100 -0.043 0.000 1.162 176 Y CB -0.149 38.285 38.460 -0.044 0.000 1.046 176 Y HN -0.280 nan 8.280 nan 0.000 0.538 177 V N 1.484 121.447 119.914 0.082 0.000 2.540 177 V HA 0.392 4.512 4.120 0.000 0.000 0.302 177 V C -0.360 175.719 176.094 -0.026 0.000 1.035 177 V CA -1.434 60.876 62.300 0.017 0.000 0.873 177 V CB 1.886 33.712 31.823 0.006 0.000 0.992 177 V HN 0.043 nan 8.190 nan 0.000 0.428 178 R N 2.543 123.014 120.500 -0.047 0.000 2.410 178 R HA 0.722 5.063 4.340 0.000 0.000 0.288 178 R C -1.191 175.041 176.300 -0.113 0.000 1.051 178 R CA -0.497 55.563 56.100 -0.067 0.000 1.021 178 R CB 1.734 31.996 30.300 -0.063 0.000 1.032 178 R HN 0.512 nan 8.270 nan 0.000 0.481 179 V N 3.769 123.612 119.914 -0.118 0.000 2.482 179 V HA 0.360 4.481 4.120 0.000 0.000 0.295 179 V C -0.527 175.449 176.094 -0.197 0.000 1.026 179 V CA -0.868 61.332 62.300 -0.167 0.000 0.856 179 V CB 1.592 33.377 31.823 -0.064 0.000 1.001 179 V HN 0.795 nan 8.190 nan 0.000 0.424 180 N N 2.315 120.807 118.700 -0.346 0.000 2.455 180 N HA 0.756 5.496 4.740 0.000 0.000 0.278 180 N C -0.411 174.869 175.510 -0.383 0.000 1.291 180 N CA -0.408 52.339 53.050 -0.504 0.000 0.780 180 N CB 2.898 40.653 38.487 -1.220 0.000 1.520 180 N HN 0.815 nan 8.380 nan 0.000 0.486 181 G N -0.370 108.255 108.800 -0.292 0.000 2.591 181 G HA2 0.545 4.506 3.960 0.000 0.000 0.306 181 G HA3 0.545 4.506 3.960 0.000 0.000 0.306 181 G C -1.234 173.640 174.900 -0.043 0.000 1.334 181 G CA -0.319 44.756 45.100 -0.041 0.000 0.981 181 G HN 0.252 nan 8.290 nan 0.000 0.491 182 V N 1.269 121.179 119.914 -0.006 0.000 2.384 182 V HA 0.589 4.709 4.120 0.000 0.000 0.287 182 V C 0.907 177.098 176.094 0.162 0.000 1.020 182 V CA -0.354 61.950 62.300 0.008 0.000 0.850 182 V CB 1.685 33.341 31.823 -0.280 0.000 0.987 182 V HN 0.950 nan 8.190 nan 0.000 0.436 183 G N 3.460 112.379 108.800 0.200 0.000 3.343 183 G HA2 0.299 4.259 3.960 0.000 0.000 0.264 183 G HA3 0.299 4.259 3.960 0.000 0.000 0.264 183 G C 0.524 175.559 174.900 0.225 0.000 0.884 183 G CA -0.086 45.176 45.100 0.271 0.000 1.916 183 G HN 0.781 nan 8.290 nan 0.000 0.618 184 S N 0.229 116.044 115.700 0.190 0.000 2.579 184 S HA 0.623 5.093 4.470 0.000 0.000 0.275 184 S C 0.993 175.525 174.600 -0.113 0.000 1.345 184 S CA -0.088 58.119 58.200 0.012 0.000 1.031 184 S CB 1.940 65.055 63.200 -0.141 0.000 0.892 184 S HN 0.477 nan 8.310 nan 0.000 0.529 185 G N 0.470 109.116 108.800 -0.256 0.000 2.695 185 G HA2 0.598 4.558 3.960 0.000 0.000 0.213 185 G HA3 0.598 4.558 3.960 0.000 0.000 0.213 185 G C 0.319 175.131 174.900 -0.146 0.000 1.406 185 G CA -0.685 44.376 45.100 -0.065 0.000 1.049 185 G HN 1.059 nan 8.290 nan 0.000 0.573 186 G N -0.957 107.843 108.800 0.000 0.000 2.406 186 G HA2 0.466 4.426 3.960 0.000 0.000 0.251 186 G HA3 0.466 4.426 3.960 0.000 0.000 0.251 186 G C -0.699 174.232 174.900 0.051 0.000 1.271 186 G CA -0.060 45.018 45.100 -0.038 0.000 0.859 186 G HN 0.474 nan 8.290 nan 0.000 0.540 187 I N 0.683 121.240 120.570 -0.022 0.000 2.828 187 I HA 0.258 4.428 4.170 0.000 0.000 0.302 187 I C -0.513 175.597 176.117 -0.010 0.000 1.101 187 I CA -1.150 60.180 61.300 0.050 0.000 1.031 187 I CB 2.429 40.445 38.000 0.028 0.000 1.231 187 I HN 0.296 nan 8.210 nan 0.000 0.427 188 N N 3.599 122.311 118.700 0.019 0.000 3.188 188 N HA 0.153 4.893 4.740 0.000 0.000 0.279 188 N C -0.296 175.218 175.510 0.005 0.000 1.213 188 N CA -0.183 52.868 53.050 0.002 0.000 1.138 188 N CB 0.518 39.012 38.487 0.013 0.000 1.417 188 N HN 0.757 nan 8.380 nan 0.000 0.526 189 S N -0.370 115.322 115.700 -0.014 0.000 2.667 189 S HA 0.385 4.855 4.470 0.000 0.000 0.292 189 S C 0.195 174.798 174.600 0.006 0.000 1.108 189 S CA -0.561 57.637 58.200 -0.002 0.000 0.992 189 S CB 1.531 64.722 63.200 -0.015 0.000 1.269 189 S HN 0.068 nan 8.310 nan 0.000 0.528 190 D N 0.687 121.098 120.400 0.018 0.000 2.643 190 D HA 0.269 4.909 4.640 0.000 0.000 0.244 190 D C -0.414 175.916 176.300 0.051 0.000 1.257 190 D CA -0.299 53.724 54.000 0.039 0.000 0.831 190 D CB 0.053 40.879 40.800 0.043 0.000 1.043 190 D HN 0.344 nan 8.370 nan 0.000 0.488 191 L N 2.147 123.380 121.223 0.017 0.000 2.584 191 L HA -0.016 4.324 4.340 0.000 0.000 0.272 191 L C 0.343 177.284 176.870 0.118 0.000 1.195 191 L CA 0.455 55.304 54.840 0.014 0.000 0.920 191 L CB 0.103 42.092 42.059 -0.117 0.000 1.173 191 L HN -0.153 nan 8.230 nan 0.000 0.489 192 R N 3.811 124.405 120.500 0.157 0.000 2.596 192 R HA 0.640 4.981 4.340 0.000 0.000 0.267 192 R C 0.174 176.669 176.300 0.325 0.000 1.026 192 R CA -0.205 56.048 56.100 0.255 0.000 1.087 192 R CB 0.761 31.155 30.300 0.156 0.000 1.132 192 R HN 0.811 nan 8.270 nan 0.000 0.531 193 G N 0.792 109.849 108.800 0.429 0.000 2.531 193 G HA2 0.517 4.477 3.960 0.000 0.000 0.313 193 G HA3 0.517 4.477 3.960 0.000 0.000 0.313 193 G C -2.440 172.556 174.900 0.161 0.000 1.238 193 G CA -1.257 44.070 45.100 0.378 0.000 0.994 193 G HN 0.267 nan 8.290 nan 0.000 0.493 194 P HA 0.236 nan 4.420 nan 0.000 0.276 194 P C 0.698 178.020 177.300 0.037 0.000 1.235 194 P CA -0.208 62.925 63.100 0.055 0.000 0.772 194 P CB 1.550 33.269 31.700 0.031 0.000 0.871 195 S N 1.539 117.261 115.700 0.036 0.000 2.383 195 S HA -0.139 4.331 4.470 0.000 0.000 0.229 195 S C 1.856 176.465 174.600 0.016 0.000 1.030 195 S CA 1.663 59.878 58.200 0.025 0.000 1.002 195 S CB -0.645 62.574 63.200 0.031 0.000 0.829 195 S HN 0.516 nan 8.310 nan 0.000 0.467 196 S N 1.457 117.168 115.700 0.019 0.000 2.400 196 S HA 0.034 4.504 4.470 0.000 0.000 0.232 196 S C 1.346 175.950 174.600 0.006 0.000 1.025 196 S CA 0.876 59.085 58.200 0.015 0.000 0.993 196 S CB -0.244 62.968 63.200 0.021 0.000 0.808 196 S HN 0.414 nan 8.310 nan 0.000 0.478 197 L N 1.030 122.254 121.223 0.001 0.000 2.700 197 L HA 0.307 4.647 4.340 0.000 0.000 0.234 197 L C 1.165 178.019 176.870 -0.028 0.000 1.156 197 L CA -0.205 54.627 54.840 -0.013 0.000 0.946 197 L CB -0.737 41.311 42.059 -0.018 0.000 1.216 197 L HN 0.409 nan 8.230 nan 0.000 0.493 209 L N 1.347 122.582 121.223 0.020 0.000 2.021 209 L HA -0.063 4.277 4.340 0.000 0.000 0.215 209 L C 2.524 179.398 176.870 0.007 0.000 1.074 209 L CA 2.826 57.668 54.840 0.005 0.000 0.760 209 L CB -1.377 40.666 42.059 -0.027 0.000 0.889 209 L HN 0.393 nan 8.230 nan 0.000 0.433 210 A N -1.187 121.638 122.820 0.007 0.000 1.877 210 A HA -0.216 4.104 4.320 0.000 0.000 0.216 210 A C 2.020 179.609 177.584 0.009 0.000 1.186 210 A CA 1.954 53.995 52.037 0.006 0.000 0.620 210 A CB -0.693 18.309 19.000 0.004 0.000 0.822 210 A HN 0.516 nan 8.150 nan 0.000 0.443 211 D N -1.123 119.285 120.400 0.012 0.000 2.194 211 D HA -0.069 4.571 4.640 0.000 0.000 0.204 211 D C 1.890 178.201 176.300 0.018 0.000 0.964 211 D CA 1.396 55.404 54.000 0.014 0.000 0.846 211 D CB -0.203 40.606 40.800 0.016 0.000 0.962 211 D HN 0.559 nan 8.370 nan 0.000 0.490 212 M N -0.077 119.537 119.600 0.024 0.000 2.123 212 M HA -0.121 4.360 4.480 0.000 0.000 0.263 212 M C 1.548 177.864 176.300 0.027 0.000 1.069 212 M CA 1.173 56.491 55.300 0.030 0.000 1.133 212 M CB 0.112 32.736 32.600 0.040 0.000 1.356 212 M HN -0.102 nan 8.290 nan 0.000 0.415 213 L N 0.812 122.048 121.223 0.023 0.000 2.395 213 L HA -0.045 4.295 4.340 0.000 0.000 0.218 213 L C 2.304 179.182 176.870 0.013 0.000 1.130 213 L CA 1.417 56.269 54.840 0.021 0.000 0.826 213 L CB -0.808 41.263 42.059 0.020 0.000 0.941 213 L HN 0.438 nan 8.230 nan 0.000 0.451 214 K N -0.858 119.547 120.400 0.009 0.000 2.280 214 K HA -0.121 4.199 4.320 0.000 0.000 0.202 214 K C 1.827 178.429 176.600 0.003 0.000 1.047 214 K CA 1.566 57.855 56.287 0.002 0.000 0.942 214 K CB -0.308 32.192 32.500 -0.001 0.000 0.739 214 K HN 0.364 nan 8.250 nan 0.000 0.457 215 S N 0.669 116.375 115.700 0.010 0.000 2.489 215 S HA -0.045 4.425 4.470 0.000 0.000 0.228 215 S C 1.908 176.514 174.600 0.010 0.000 0.995 215 S CA 0.477 58.684 58.200 0.013 0.000 0.934 215 S CB -0.036 63.177 63.200 0.021 0.000 0.771 215 S HN 0.313 nan 8.310 nan 0.000 0.522 216 V N -1.728 118.190 119.914 0.007 0.000 3.644 216 V HA 0.479 4.599 4.120 0.000 0.000 0.267 216 V C 0.455 176.540 176.094 -0.015 0.000 1.277 216 V CA -0.332 61.968 62.300 -0.002 0.000 1.096 216 V CB -0.728 31.097 31.823 0.004 0.000 0.828 216 V HN 0.354 nan 8.190 nan 0.000 0.446 217 L N 1.586 122.803 121.223 -0.010 0.000 2.290 217 L HA 0.361 4.701 4.340 0.000 0.000 0.284 217 L C -1.284 175.570 176.870 -0.025 0.000 1.078 217 L CA -1.505 53.324 54.840 -0.017 0.000 0.815 217 L CB 1.352 43.406 42.059 -0.009 0.000 1.162 217 L HN -0.008 nan 8.230 nan 0.000 0.435 218 P HA -0.204 nan 4.420 nan 0.000 0.216 218 P C 1.572 178.852 177.300 -0.033 0.000 1.153 218 P CA 1.377 64.455 63.100 -0.038 0.000 0.858 218 P CB 0.080 31.752 31.700 -0.046 0.000 0.789 219 I N -4.955 115.594 120.570 -0.034 0.000 2.916 219 I HA 0.122 4.292 4.170 0.000 0.000 0.267 219 I C 1.425 177.521 176.117 -0.035 0.000 1.263 219 I CA 1.042 62.319 61.300 -0.038 0.000 1.471 219 I CB -1.280 36.691 38.000 -0.050 0.000 1.089 219 I HN 0.067 nan 8.210 nan 0.000 0.468 220 G N 2.346 111.129 108.800 -0.028 0.000 2.155 220 G HA2 -0.313 3.647 3.960 0.000 0.000 0.257 220 G HA3 -0.313 3.647 3.960 0.000 0.000 0.257 220 G C 0.264 175.150 174.900 -0.024 0.000 0.983 220 G CA 0.465 45.551 45.100 -0.023 0.000 0.676 220 G HN 0.919 nan 8.290 nan 0.000 0.528 221 R N -2.009 118.473 120.500 -0.029 0.000 2.634 221 R HA 0.654 4.994 4.340 0.000 0.000 0.263 221 R C -0.640 175.639 176.300 -0.035 0.000 1.060 221 R CA -1.291 54.791 56.100 -0.031 0.000 0.898 221 R CB 0.740 31.016 30.300 -0.040 0.000 1.253 221 R HN 0.135 nan 8.270 nan 0.000 0.461 222 M N 2.908 122.493 119.600 -0.025 0.000 2.146 222 M HA 0.298 4.778 4.480 0.000 0.000 0.352 222 M C -2.073 174.193 176.300 -0.057 0.000 1.343 222 M CA -1.615 53.675 55.300 -0.017 0.000 1.115 222 M CB 1.033 33.637 32.600 0.007 0.000 1.657 222 M HN 0.486 nan 8.290 nan 0.000 0.471 223 P HA 0.039 nan 4.420 nan 0.000 0.269 223 P C -0.699 176.482 177.300 -0.198 0.000 1.215 223 P CA -0.095 62.847 63.100 -0.262 0.000 0.780 223 P CB 0.439 31.782 31.700 -0.596 0.000 0.898 224 E N 0.779 120.874 120.200 -0.175 0.000 2.392 224 E HA -0.016 4.334 4.350 0.000 0.000 0.256 224 E C 1.279 177.839 176.600 -0.068 0.000 1.145 224 E CA -0.255 56.095 56.400 -0.083 0.000 0.929 224 E CB 0.521 30.184 29.700 -0.061 0.000 0.998 224 E HN 0.118 nan 8.360 nan 0.000 0.442 225 V N 2.100 122.043 119.914 0.048 0.000 2.407 225 V HA -0.279 3.841 4.120 0.000 0.000 0.248 225 V C 1.454 177.624 176.094 0.128 0.000 1.055 225 V CA 2.176 64.571 62.300 0.159 0.000 1.049 225 V CB -0.165 31.733 31.823 0.125 0.000 0.662 225 V HN 0.545 nan 8.190 nan 0.000 0.455 226 E N 0.127 120.355 120.200 0.046 0.000 2.204 226 E HA -0.166 4.184 4.350 0.000 0.000 0.194 226 E C 2.036 178.645 176.600 0.016 0.000 0.989 226 E CA 1.190 57.615 56.400 0.043 0.000 0.824 226 E CB -0.195 29.515 29.700 0.017 0.000 0.756 226 E HN 0.728 nan 8.360 nan 0.000 0.477 227 E N -0.538 119.603 120.200 -0.097 0.000 2.478 227 E HA -0.123 4.227 4.350 0.000 0.000 0.198 227 E C 0.512 177.000 176.600 -0.187 0.000 1.046 227 E CA 0.456 56.746 56.400 -0.184 0.000 0.870 227 E CB 0.035 29.537 29.700 -0.329 0.000 0.818 227 E HN 0.413 nan 8.360 nan 0.000 0.527 228 Y N -0.036 120.300 120.300 0.061 0.000 2.457 228 Y HA 0.001 4.551 4.550 0.000 0.000 0.263 228 Y C 2.427 178.620 175.900 0.488 0.000 1.164 228 Y CA 0.770 58.993 58.100 0.206 0.000 1.274 228 Y CB 0.101 38.668 38.460 0.179 0.000 1.097 228 Y HN 0.076 nan 8.280 nan 0.000 0.523 229 T N -4.599 110.209 114.554 0.422 0.000 3.043 229 T HA 0.037 4.387 4.350 0.000 0.000 0.263 229 T C 2.325 177.247 174.700 0.370 0.000 1.094 229 T CA 0.854 63.178 62.100 0.374 0.000 1.127 229 T CB -0.486 68.489 68.868 0.178 0.000 0.905 229 T HN 0.309 nan 8.240 nan 0.000 0.490 230 G N 1.445 110.427 108.800 0.304 0.000 2.442 230 G HA2 0.011 3.971 3.960 0.000 0.000 0.219 230 G HA3 0.011 3.971 3.960 0.000 0.000 0.219 230 G C 1.842 176.827 174.900 0.142 0.000 1.141 230 G CA 0.711 45.918 45.100 0.178 0.000 0.763 230 G HN 0.709 nan 8.290 nan 0.000 0.554 231 A N 0.013 122.895 122.820 0.102 0.000 1.972 231 A HA 0.064 4.384 4.320 0.000 0.000 0.219 231 A C 2.180 179.779 177.584 0.026 0.000 1.169 231 A CA 1.402 53.313 52.037 -0.211 0.000 0.635 231 A CB -0.517 17.986 19.000 -0.827 0.000 0.810 231 A HN 0.416 nan 8.150 nan 0.000 0.446 232 Y N -0.354 120.073 120.300 0.212 0.000 2.200 232 Y HA -0.132 4.418 4.550 0.000 0.000 0.290 232 Y C 2.585 178.680 175.900 0.324 0.000 1.137 232 Y CA 1.274 59.587 58.100 0.356 0.000 1.163 232 Y CB -0.747 37.982 38.460 0.448 0.000 0.988 232 Y HN 0.080 nan 8.280 nan 0.000 0.518 233 V N -0.019 120.042 119.914 0.246 0.000 2.287 233 V HA -0.333 3.787 4.120 0.000 0.000 0.248 233 V C 2.142 178.264 176.094 0.046 0.000 1.053 233 V CA 1.992 64.258 62.300 -0.057 0.000 1.027 233 V CB -0.977 30.711 31.823 -0.224 0.000 0.646 233 V HN 0.419 nan 8.190 nan 0.000 0.447 234 F N 0.921 120.810 119.950 -0.102 0.000 2.043 234 F HA -0.259 4.268 4.527 0.000 0.000 0.297 234 F C 2.039 177.757 175.800 -0.137 0.000 1.121 234 F CA 1.930 59.814 58.000 -0.192 0.000 1.199 234 F CB -0.671 38.103 39.000 -0.378 0.000 0.968 234 F HN 0.155 nan 8.300 nan 0.000 0.478 235 F N 0.636 120.418 119.950 -0.280 0.000 2.269 235 F HA -0.022 4.505 4.527 0.000 0.000 0.301 235 F C 2.525 178.188 175.800 -0.228 0.000 1.082 235 F CA 1.028 58.799 58.000 -0.381 0.000 1.360 235 F CB -1.417 37.488 39.000 -0.158 0.000 1.041 235 F HN 0.116 nan 8.300 nan 0.000 0.512 236 A N -1.143 121.746 122.820 0.115 0.000 2.167 236 A HA 0.029 4.349 4.320 0.000 0.000 0.214 236 A C 1.057 178.655 177.584 0.023 0.000 1.151 236 A CA 0.585 52.694 52.037 0.120 0.000 0.735 236 A CB -0.896 18.309 19.000 0.342 0.000 0.802 236 A HN 0.137 nan 8.150 nan 0.000 0.467 237 T N 0.589 115.098 114.554 -0.075 0.000 2.723 237 T HA 0.244 4.594 4.350 0.000 0.000 0.297 237 T C 1.092 175.723 174.700 -0.115 0.000 0.925 237 T CA -0.384 61.664 62.100 -0.086 0.000 1.030 237 T CB 0.975 69.787 68.868 -0.094 0.000 0.905 237 T HN 0.386 nan 8.240 nan 0.000 0.502 238 R N 2.433 122.895 120.500 -0.063 0.000 2.120 238 R HA -0.053 4.287 4.340 0.000 0.000 0.234 238 R C 2.576 178.841 176.300 -0.058 0.000 1.123 238 R CA 1.145 57.210 56.100 -0.058 0.000 0.975 238 R CB -0.289 29.993 30.300 -0.031 0.000 0.866 238 R HN 0.711 nan 8.270 nan 0.000 0.446 239 G N 0.145 108.917 108.800 -0.047 0.000 2.534 239 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 239 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 239 G C 0.715 175.598 174.900 -0.028 0.000 1.128 239 G CA 0.582 45.664 45.100 -0.030 0.000 0.784 239 G HN 0.203 nan 8.290 nan 0.000 0.542 240 D N -0.468 119.895 120.400 -0.060 0.000 2.454 240 D HA 0.244 4.884 4.640 0.000 0.000 0.219 240 D C 1.840 178.065 176.300 -0.126 0.000 1.081 240 D CA 0.559 54.544 54.000 -0.025 0.000 0.867 240 D CB 0.554 41.375 40.800 0.036 0.000 1.054 240 D HN 0.241 nan 8.370 nan 0.000 0.500 241 A N 0.126 122.770 122.820 -0.292 0.000 2.606 241 A HA 0.610 4.930 4.320 0.000 0.000 0.290 241 A C 1.677 179.189 177.584 -0.121 0.000 1.174 241 A CA 0.424 52.248 52.037 -0.355 0.000 0.958 241 A CB 0.159 18.730 19.000 -0.715 0.000 1.194 241 A HN 0.052 nan 8.150 nan 0.000 0.526 242 A N 1.552 124.331 122.820 -0.068 0.000 1.940 242 A HA -0.019 4.302 4.320 0.000 0.000 0.219 242 A C -0.001 177.578 177.584 -0.008 0.000 1.176 242 A CA 1.986 54.004 52.037 -0.033 0.000 0.631 242 A CB -1.214 17.771 19.000 -0.024 0.000 0.814 242 A HN 0.448 nan 8.150 nan 0.000 0.446 243 P HA 0.224 nan 4.420 nan 0.000 0.245 243 P C 0.106 177.440 177.300 0.057 0.000 1.206 243 P CA 0.799 63.918 63.100 0.033 0.000 0.781 243 P CB 0.008 31.734 31.700 0.043 0.000 0.994 244 A N -0.047 122.818 122.820 0.075 0.000 2.316 244 A HA 0.518 4.838 4.320 0.000 0.000 0.311 244 A C -0.081 177.538 177.584 0.058 0.000 1.339 244 A CA 0.093 52.209 52.037 0.132 0.000 0.960 244 A CB -0.213 18.968 19.000 0.302 0.000 1.152 244 A HN 0.054 nan 8.150 nan 0.000 0.547 245 T N 1.111 115.686 114.554 0.036 0.000 3.032 245 T HA 0.536 4.886 4.350 0.000 0.000 0.312 245 T C 0.671 175.376 174.700 0.009 0.000 1.078 245 T CA 0.793 62.890 62.100 -0.006 0.000 1.028 245 T CB 0.785 69.647 68.868 -0.010 0.000 1.091 245 T HN 2.259 nan 8.240 nan 0.000 0.457 246 G N 2.398 111.191 108.800 -0.013 0.000 2.143 246 G HA2 0.007 3.967 3.960 0.000 0.000 0.249 246 G HA3 0.007 3.967 3.960 0.000 0.000 0.249 246 G C 0.360 175.270 174.900 0.015 0.000 0.981 246 G CA 0.202 45.312 45.100 0.017 0.000 0.665 246 G HN 1.306 nan 8.290 nan 0.000 0.528 247 A N -0.383 122.430 122.820 -0.012 0.000 2.340 247 A HA 0.796 5.116 4.320 0.000 0.000 0.268 247 A C 0.144 177.733 177.584 0.008 0.000 1.100 247 A CA -0.007 52.054 52.037 0.039 0.000 0.803 247 A CB 0.597 19.692 19.000 0.158 0.000 1.043 247 A HN 0.958 nan 8.150 nan 0.000 0.488 248 L N 2.258 123.527 121.223 0.077 0.000 2.377 248 L HA 0.376 4.716 4.340 0.000 0.000 0.270 248 L C -0.853 176.048 176.870 0.052 0.000 0.991 248 L CA -0.399 54.502 54.840 0.100 0.000 0.851 248 L CB 1.565 43.744 42.059 0.200 0.000 1.218 248 L HN 0.638 nan 8.230 nan 0.000 0.420 249 L N 3.779 125.049 121.223 0.077 0.000 2.262 249 L HA 0.413 4.753 4.340 0.000 0.000 0.288 249 L C -0.168 176.669 176.870 -0.055 0.000 1.035 249 L CA 0.043 54.902 54.840 0.032 0.000 0.820 249 L CB 0.743 42.864 42.059 0.103 0.000 1.204 249 L HN 0.452 nan 8.230 nan 0.000 0.424 250 N N 4.371 122.977 118.700 -0.156 0.000 2.468 250 N HA 0.113 4.853 4.740 0.000 0.000 0.265 250 N C -1.161 174.427 175.510 0.131 0.000 1.199 250 N CA 0.286 53.247 53.050 -0.148 0.000 0.928 250 N CB 0.329 38.699 38.487 -0.195 0.000 1.059 250 N HN 0.531 nan 8.380 nan 0.000 0.467 251 Y N 2.075 122.386 120.300 0.017 0.000 2.634 251 Y HA 0.187 4.737 4.550 0.000 0.000 0.300 251 Y C -0.942 175.084 175.900 0.210 0.000 0.977 251 Y CA -1.196 56.968 58.100 0.108 0.000 1.134 251 Y CB -0.089 38.451 38.460 0.132 0.000 1.161 251 Y HN 0.597 nan 8.280 nan 0.000 0.623 252 D N -1.567 118.938 120.400 0.173 0.000 2.556 252 D HA 0.324 4.964 4.640 0.000 0.000 0.237 252 D C 1.510 177.877 176.300 0.111 0.000 1.296 252 D CA 0.334 54.435 54.000 0.168 0.000 0.807 252 D CB 0.324 41.229 40.800 0.175 0.000 1.084 252 D HN 0.433 nan 8.370 nan 0.000 0.510 253 G N -0.265 108.565 108.800 0.050 0.000 2.159 253 G HA2 0.054 4.014 3.960 0.000 0.000 0.227 253 G HA3 0.054 4.014 3.960 0.000 0.000 0.227 253 G C 1.117 176.016 174.900 -0.001 0.000 0.986 253 G CA 0.208 45.310 45.100 0.004 0.000 0.651 253 G HN 1.371 nan 8.290 nan 0.000 0.523 254 G N -0.881 107.926 108.800 0.013 0.000 2.130 254 G HA2 -0.181 3.779 3.960 0.000 0.000 0.216 254 G HA3 -0.181 3.779 3.960 0.000 0.000 0.216 254 G C 1.221 176.083 174.900 -0.064 0.000 0.999 254 G CA 0.724 45.812 45.100 -0.020 0.000 0.686 254 G HN 1.243 nan 8.290 nan 0.000 0.515 255 L N 0.248 121.437 121.223 -0.056 0.000 2.043 255 L HA -0.047 4.293 4.340 0.000 0.000 0.212 255 L C 2.994 179.626 176.870 -0.396 0.000 1.075 255 L CA 2.036 56.776 54.840 -0.167 0.000 0.752 255 L CB -0.489 41.510 42.059 -0.100 0.000 0.891 255 L HN 0.404 nan 8.230 nan 0.000 0.432 256 G N -0.743 107.757 108.800 -0.500 0.000 2.559 256 G HA2 -0.083 3.877 3.960 0.000 0.000 0.216 256 G HA3 -0.083 3.877 3.960 0.000 0.000 0.216 256 G C 1.162 175.921 174.900 -0.237 0.000 1.126 256 G CA 0.902 45.656 45.100 -0.576 0.000 0.778 256 G HN 0.392 nan 8.290 nan 0.000 0.543 257 V N -1.366 118.449 119.914 -0.165 0.000 3.085 257 V HA 0.397 4.517 4.120 0.000 0.000 0.345 257 V C 0.863 176.868 176.094 -0.148 0.000 1.397 257 V CA -0.716 61.506 62.300 -0.130 0.000 1.165 257 V CB -0.800 30.972 31.823 -0.084 0.000 1.153 257 V HN 0.402 nan 8.190 nan 0.000 0.495 258 R N 0.593 120.995 120.500 -0.163 0.000 2.707 258 R HA 0.596 4.936 4.340 0.000 0.000 0.270 258 R C 0.530 176.712 176.300 -0.196 0.000 1.083 258 R CA 0.328 56.342 56.100 -0.143 0.000 1.182 258 R CB 0.438 30.668 30.300 -0.118 0.000 1.084 258 R HN 0.303 nan 8.270 nan 0.000 0.528 259 G N 0.061 108.754 108.800 -0.179 0.000 2.543 259 G HA2 0.258 4.219 3.960 0.000 0.000 0.290 259 G HA3 0.258 4.219 3.960 0.000 0.000 0.290 259 G C -0.130 174.611 174.900 -0.266 0.000 1.310 259 G CA -0.962 43.964 45.100 -0.290 0.000 1.025 259 G HN 0.544 nan 8.290 nan 0.000 0.502 260 F N -1.137 118.675 119.950 -0.229 0.000 2.163 260 F HA 0.189 4.716 4.527 0.000 0.000 0.297 260 F C 2.010 177.379 175.800 -0.718 0.000 1.094 260 F CA 0.792 58.463 58.000 -0.548 0.000 1.290 260 F CB -0.378 38.117 39.000 -0.842 0.000 1.017 260 F HN 0.271 nan 8.300 nan 0.000 0.483 261 F N -1.722 118.331 119.950 0.172 0.000 2.724 261 F HA 0.280 4.807 4.527 0.000 0.000 0.306 261 F C 0.781 176.611 175.800 0.050 0.000 1.100 261 F CA -0.090 57.969 58.000 0.099 0.000 1.255 261 F CB 0.130 39.183 39.000 0.088 0.000 1.072 261 F HN -0.224 nan 8.300 nan 0.000 0.589 262 S N -0.997 114.784 115.700 0.135 0.000 2.541 262 S HA 0.557 5.027 4.470 0.000 0.000 0.271 262 S C 0.866 175.473 174.600 0.011 0.000 1.133 262 S CA -0.132 58.113 58.200 0.075 0.000 0.876 262 S CB 1.243 64.492 63.200 0.082 0.000 1.105 262 S HN 0.178 nan 8.310 nan 0.000 0.470 263 G N 2.140 110.940 108.800 0.000 0.000 2.433 263 G HA2 0.293 4.253 3.960 0.000 0.000 0.216 263 G HA3 0.293 4.253 3.960 0.000 0.000 0.216 263 G C 0.581 175.458 174.900 -0.038 0.000 1.186 263 G CA 0.838 45.922 45.100 -0.026 0.000 0.779 263 G HN 1.177 nan 8.290 nan 0.000 0.543 264 A N -0.828 121.978 122.820 -0.023 0.000 2.325 264 A HA 0.652 4.973 4.320 0.000 0.000 0.333 264 A C 1.043 178.615 177.584 -0.020 0.000 1.155 264 A CA 0.218 52.238 52.037 -0.028 0.000 0.814 264 A CB 1.745 20.733 19.000 -0.021 0.000 1.206 264 A HN 0.578 nan 8.150 nan 0.000 0.482 265 G N 0.167 108.951 108.800 -0.027 0.000 3.126 265 G HA2 0.379 4.339 3.960 0.000 0.000 0.224 265 G HA3 0.379 4.339 3.960 0.000 0.000 0.224 265 G C 0.618 175.512 174.900 -0.011 0.000 1.142 265 G CA 0.717 45.807 45.100 -0.016 0.000 0.759 265 G HN 1.309 nan 8.290 nan 0.000 0.550 266 G N 0.292 109.083 108.800 -0.014 0.000 4.250 266 G HA2 0.127 4.087 3.960 0.000 0.000 0.295 266 G HA3 0.127 4.087 3.960 0.000 0.000 0.295 266 G C 0.763 175.656 174.900 -0.012 0.000 1.081 266 G CA -0.312 44.780 45.100 -0.012 0.000 0.854 266 G HN 0.083 nan 8.290 nan 0.000 0.524 267 N N 1.832 120.527 118.700 -0.009 0.000 2.205 267 N HA -0.098 4.642 4.740 0.000 0.000 0.186 267 N C 1.304 176.808 175.510 -0.010 0.000 1.015 267 N CA 1.438 54.482 53.050 -0.010 0.000 0.862 267 N CB 0.168 38.652 38.487 -0.005 0.000 0.986 267 N HN 0.551 nan 8.380 nan 0.000 0.429 268 D N 0.034 120.430 120.400 -0.007 0.000 2.325 268 D HA 0.012 4.652 4.640 0.000 0.000 0.225 268 D C 1.738 178.033 176.300 -0.008 0.000 1.096 268 D CA -0.118 53.877 54.000 -0.007 0.000 0.844 268 D CB -0.554 40.243 40.800 -0.004 0.000 0.925 268 D HN 0.195 nan 8.370 nan 0.000 0.513 269 L N -0.143 121.075 121.223 -0.009 0.000 2.083 269 L HA -0.137 4.203 4.340 0.000 0.000 0.209 269 L C 2.433 179.299 176.870 -0.007 0.000 1.083 269 L CA 0.873 55.709 54.840 -0.008 0.000 0.752 269 L CB -0.282 41.771 42.059 -0.010 0.000 0.899 269 L HN 0.095 nan 8.230 nan 0.000 0.433 270 L N -0.612 120.605 121.223 -0.010 0.000 2.012 270 L HA -0.258 4.082 4.340 0.000 0.000 0.210 270 L C 2.564 179.433 176.870 -0.002 0.000 1.073 270 L CA 1.496 56.331 54.840 -0.009 0.000 0.748 270 L CB -0.512 41.534 42.059 -0.021 0.000 0.891 270 L HN 0.303 nan 8.230 nan 0.000 0.431 271 E N -0.471 119.726 120.200 -0.006 0.000 2.077 271 E HA -0.228 4.122 4.350 0.000 0.000 0.193 271 E C 2.297 178.899 176.600 0.003 0.000 0.989 271 E CA 0.943 57.343 56.400 -0.000 0.000 0.800 271 E CB 0.146 29.843 29.700 -0.004 0.000 0.746 271 E HN 0.424 nan 8.360 nan 0.000 0.452 272 Q N -0.319 119.481 119.800 0.001 0.000 2.226 272 Q HA -0.111 4.229 4.340 0.000 0.000 0.204 272 Q C 1.967 177.969 176.000 0.003 0.000 0.975 272 Q CA 0.901 56.705 55.803 0.001 0.000 0.866 272 Q CB 0.148 28.886 28.738 -0.001 0.000 0.915 272 Q HN 0.383 nan 8.270 nan 0.000 0.440 273 L N 0.260 121.485 121.223 0.004 0.000 2.640 273 L HA 0.122 4.462 4.340 0.000 0.000 0.230 273 L C -0.231 176.646 176.870 0.011 0.000 1.123 273 L CA -0.203 54.640 54.840 0.005 0.000 0.900 273 L CB 0.176 42.236 42.059 0.003 0.000 1.146 273 L HN 0.114 nan 8.230 nan 0.000 0.484 274 N N 0.866 119.575 118.700 0.015 0.000 2.780 274 N HA -0.158 4.582 4.740 0.000 0.000 0.248 274 N C -0.278 175.257 175.510 0.040 0.000 1.102 274 N CA 0.785 53.851 53.050 0.027 0.000 0.697 274 N CB -1.506 36.994 38.487 0.021 0.000 1.028 274 N HN 0.311 nan 8.380 nan 0.000 0.554 275 I N 0.122 120.715 120.570 0.038 0.000 2.499 275 I HA 0.283 4.453 4.170 0.000 0.000 0.296 275 I C 0.921 177.094 176.117 0.093 0.000 0.992 275 I CA -0.366 60.966 61.300 0.053 0.000 1.297 275 I CB 1.342 39.359 38.000 0.027 0.000 1.410 275 I HN 0.156 nan 8.210 nan 0.000 0.507 276 H N 0.000 119.066 119.070 -0.007 0.000 2.539 276 H HA 0.000 4.556 4.556 0.000 0.000 0.296 276 H CA 0.000 56.044 56.048 -0.006 0.000 1.023 276 H CB 0.000 29.759 29.762 -0.006 0.000 1.292 276 H HN 0.000 nan 8.280 nan 0.000 0.496