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 2zhi_1_A DATA FIRST_RESID 4 DATA SEQUENCE KGGTVKAASG FNATEDAQVL RKAMKGLGTD EDAIIGVLAC RNTAQRQEIR DATA SEQUENCE TAYKSTIGRD LLEDLKSELS SNFEQVILGM MTPTVLYDVQ ELRRAMKGAG DATA SEQUENCE TDEGCLIEIL ASRNPEEIRR INQTYQQQYG RSLEEDICSD TSFMFQRVLV DATA SEQUENCE SLTAGGRDEG NYLDDALVKQ DAQDLYEAGE KRWGTDEVKF LSILCSRNRN DATA SEQUENCE HLLHVFDEYK RISQKDIEQS IKSETSGSFE DALLAIVKCM RNKPAYFAER DATA SEQUENCE LYKSMKGLGT DDSTLIRVMV SRAEIDMLDI RANFKRLYGK SLYSFIKGDT DATA SEQUENCE SGDYRKVLLI LCGGD 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.611 176.600 0.018 0.000 0.988 4 K CA 0.000 56.300 56.287 0.021 0.000 0.838 4 K CB 0.000 32.515 32.500 0.024 0.000 1.064 5 G N -0.463 108.350 108.800 0.021 0.000 2.542 5 G HA2 0.178 4.146 3.960 0.013 0.000 0.235 5 G HA3 0.178 4.146 3.960 0.013 0.000 0.235 5 G C 0.193 175.099 174.900 0.010 0.000 1.286 5 G CA -0.128 44.982 45.100 0.016 0.000 0.904 5 G HN 1.287 nan 8.290 nan 0.000 0.577 6 G N -2.015 106.785 108.800 0.000 0.000 2.535 6 G HA2 0.672 4.640 3.960 0.013 0.000 0.303 6 G HA3 0.672 4.640 3.960 0.013 0.000 0.303 6 G C 1.247 176.142 174.900 -0.009 0.000 1.237 6 G CA 1.219 46.314 45.100 -0.009 0.000 0.986 6 G HN 1.801 nan 8.290 nan 0.000 0.494 7 T N -2.913 111.632 114.554 -0.014 0.000 2.983 7 T HA 0.086 4.444 4.350 0.013 0.000 0.250 7 T C 0.925 175.614 174.700 -0.018 0.000 1.037 7 T CA 0.241 62.334 62.100 -0.012 0.000 1.142 7 T CB -0.082 68.781 68.868 -0.008 0.000 0.876 7 T HN 0.187 nan 8.240 nan 0.000 0.455 8 V N 3.036 122.933 119.914 -0.028 0.000 2.461 8 V HA 0.421 4.549 4.120 0.013 0.000 0.275 8 V C -0.027 176.042 176.094 -0.041 0.000 1.047 8 V CA -0.487 61.790 62.300 -0.038 0.000 0.955 8 V CB 0.890 32.683 31.823 -0.051 0.000 0.988 8 V HN 0.352 nan 8.190 nan 0.000 0.471 9 K N 2.727 123.100 120.400 -0.044 0.000 2.395 9 K HA 0.737 5.065 4.320 0.013 0.000 0.245 9 K C -0.245 176.315 176.600 -0.067 0.000 1.017 9 K CA -0.797 55.464 56.287 -0.045 0.000 0.852 9 K CB 2.240 34.722 32.500 -0.029 0.000 1.311 9 K HN 0.647 nan 8.250 nan 0.000 0.452 10 A N 0.909 123.689 122.820 -0.068 0.000 2.520 10 A HA 0.378 4.706 4.320 0.013 0.000 0.245 10 A C 0.240 177.777 177.584 -0.077 0.000 1.072 10 A CA 0.124 52.103 52.037 -0.097 0.000 0.761 10 A CB -0.241 18.720 19.000 -0.065 0.000 1.004 10 A HN 0.682 nan 8.150 nan 0.000 0.499 11 A N 3.281 126.032 122.820 -0.116 0.000 2.425 11 A HA 0.511 4.839 4.320 0.013 0.000 0.249 11 A C 0.854 178.453 177.584 0.025 0.000 1.084 11 A CA -0.043 51.964 52.037 -0.051 0.000 0.781 11 A CB -0.003 18.956 19.000 -0.069 0.000 1.019 11 A HN 0.908 nan 8.150 nan 0.000 0.490 12 S N 0.224 115.949 115.700 0.042 0.000 2.592 12 S HA 0.493 4.971 4.470 0.013 0.000 0.271 12 S C 1.289 175.947 174.600 0.095 0.000 1.326 12 S CA 0.630 58.869 58.200 0.065 0.000 1.024 12 S CB 0.957 64.181 63.200 0.041 0.000 0.921 12 S HN 2.176 nan 8.310 nan 0.000 0.527 13 G N 1.612 110.470 108.800 0.097 0.000 2.198 13 G HA2 -0.264 3.704 3.960 0.013 0.000 0.260 13 G HA3 -0.264 3.704 3.960 0.013 0.000 0.260 13 G C -0.087 174.898 174.900 0.142 0.000 1.025 13 G CA -0.038 45.116 45.100 0.090 0.000 0.769 13 G HN 0.644 nan 8.290 nan 0.000 0.507 14 F N 1.569 121.523 119.950 0.007 0.000 2.541 14 F HA 0.514 5.044 4.527 0.006 0.000 0.378 14 F C 0.138 175.943 175.800 0.009 0.000 1.068 14 F CA -1.625 56.380 58.000 0.008 0.000 1.199 14 F CB 0.640 39.644 39.000 0.006 0.000 1.091 14 F HN 0.126 nan 8.300 nan 0.000 0.555 15 N N 5.167 123.738 118.700 -0.215 0.000 2.573 15 N HA 0.366 5.114 4.740 0.013 0.000 0.262 15 N C 0.273 175.545 175.510 -0.396 0.000 1.029 15 N CA 0.167 53.004 53.050 -0.355 0.000 0.882 15 N CB 1.509 39.925 38.487 -0.120 0.000 1.204 15 N HN 0.686 nan 8.380 nan 0.000 0.519 16 A N 2.623 125.041 122.820 -0.670 0.000 1.933 16 A HA -0.095 4.233 4.320 0.013 0.000 0.218 16 A C 1.784 179.321 177.584 -0.079 0.000 1.175 16 A CA 1.897 53.732 52.037 -0.335 0.000 0.628 16 A CB -0.573 18.239 19.000 -0.312 0.000 0.814 16 A HN 0.650 nan 8.150 nan 0.000 0.444 17 T N -0.580 113.914 114.554 -0.100 0.000 2.777 17 T HA -0.105 4.253 4.350 0.013 0.000 0.266 17 T C 1.945 176.641 174.700 -0.006 0.000 1.040 17 T CA 1.617 63.695 62.100 -0.036 0.000 1.141 17 T CB -0.187 68.651 68.868 -0.050 0.000 0.868 17 T HN 0.541 nan 8.240 nan 0.000 0.444 18 E N 1.530 121.719 120.200 -0.018 0.000 2.077 18 E HA -0.127 4.231 4.350 0.013 0.000 0.193 18 E C 1.861 178.492 176.600 0.051 0.000 0.989 18 E CA 1.190 57.596 56.400 0.011 0.000 0.800 18 E CB -0.462 29.241 29.700 0.005 0.000 0.746 18 E HN 0.313 nan 8.360 nan 0.000 0.452 19 D N -0.080 120.364 120.400 0.075 0.000 2.123 19 D HA -0.146 4.502 4.640 0.013 0.000 0.196 19 D C 1.732 178.113 176.300 0.135 0.000 0.992 19 D CA 1.609 55.681 54.000 0.121 0.000 0.833 19 D CB -0.471 40.445 40.800 0.194 0.000 0.954 19 D HN 0.305 nan 8.370 nan 0.000 0.455 20 A N 1.032 123.942 122.820 0.150 0.000 1.902 20 A HA -0.230 4.098 4.320 0.013 0.000 0.217 20 A C 2.107 179.806 177.584 0.191 0.000 1.181 20 A CA 1.388 53.576 52.037 0.251 0.000 0.623 20 A CB -0.500 18.634 19.000 0.223 0.000 0.818 20 A HN 0.225 nan 8.150 nan 0.000 0.443 21 Q N -0.340 119.513 119.800 0.088 0.000 2.050 21 Q HA -0.127 4.221 4.340 0.013 0.000 0.202 21 Q C 2.222 178.268 176.000 0.076 0.000 0.980 21 Q CA 1.673 57.507 55.803 0.052 0.000 0.840 21 Q CB -0.631 28.121 28.738 0.022 0.000 0.898 21 Q HN 0.486 nan 8.270 nan 0.000 0.424 22 V N 1.708 121.672 119.914 0.082 0.000 2.287 22 V HA -0.262 3.867 4.120 0.013 0.000 0.248 22 V C 2.355 178.507 176.094 0.097 0.000 1.053 22 V CA 1.627 63.974 62.300 0.077 0.000 1.027 22 V CB -0.580 31.286 31.823 0.072 0.000 0.646 22 V HN 0.284 nan 8.190 nan 0.000 0.447 23 L N -0.567 120.735 121.223 0.131 0.000 2.093 23 L HA -0.142 4.206 4.340 0.013 0.000 0.208 23 L C 2.725 179.718 176.870 0.204 0.000 1.085 23 L CA 1.389 56.313 54.840 0.139 0.000 0.755 23 L CB -0.587 41.534 42.059 0.104 0.000 0.904 23 L HN 0.257 nan 8.230 nan 0.000 0.435 24 R N 1.237 121.908 120.500 0.285 0.000 2.073 24 R HA -0.209 4.140 4.340 0.013 0.000 0.234 24 R C 2.193 178.558 176.300 0.109 0.000 1.134 24 R CA 1.852 58.078 56.100 0.210 0.000 0.952 24 R CB -0.443 29.891 30.300 0.057 0.000 0.850 24 R HN 0.209 nan 8.270 nan 0.000 0.433 25 K N -0.509 119.939 120.400 0.080 0.000 2.103 25 K HA -0.079 4.249 4.320 0.013 0.000 0.207 25 K C 1.782 178.418 176.600 0.060 0.000 1.048 25 K CA 1.555 57.874 56.287 0.055 0.000 0.930 25 K CB -0.300 32.226 32.500 0.044 0.000 0.716 25 K HN 0.246 nan 8.250 nan 0.000 0.444 26 A N 0.494 123.357 122.820 0.072 0.000 2.015 26 A HA -0.090 4.238 4.320 0.013 0.000 0.219 26 A C 1.950 179.574 177.584 0.068 0.000 1.163 26 A CA 1.513 53.590 52.037 0.067 0.000 0.646 26 A CB -0.275 18.769 19.000 0.072 0.000 0.806 26 A HN 0.389 nan 8.150 nan 0.000 0.448 27 M N -1.394 118.252 119.600 0.078 0.000 2.567 27 M HA 0.123 4.611 4.480 0.013 0.000 0.261 27 M C 0.820 177.158 176.300 0.063 0.000 1.180 27 M CA 0.107 55.451 55.300 0.073 0.000 1.143 27 M CB 0.163 32.814 32.600 0.086 0.000 1.319 27 M HN 0.191 nan 8.290 nan 0.000 0.490 28 K N 2.002 122.439 120.400 0.061 0.000 2.484 28 K HA 0.259 4.587 4.320 0.013 0.000 0.280 28 K C 0.333 176.954 176.600 0.034 0.000 1.013 28 K CA 0.864 57.178 56.287 0.045 0.000 1.029 28 K CB 0.176 32.697 32.500 0.035 0.000 0.902 28 K HN 0.322 nan 8.250 nan 0.000 0.481 29 G N 2.292 111.110 108.800 0.029 0.000 2.828 29 G HA2 -0.259 3.709 3.960 0.013 0.000 0.463 29 G HA3 -0.259 3.709 3.960 0.013 0.000 0.463 29 G C -0.897 174.018 174.900 0.025 0.000 1.394 29 G CA -0.401 44.712 45.100 0.023 0.000 0.862 29 G HN 0.697 nan 8.290 nan 0.000 0.540 30 L N 1.499 122.735 121.223 0.020 0.000 2.540 30 L HA 0.518 4.866 4.340 0.013 0.000 0.276 30 L C 1.292 178.175 176.870 0.023 0.000 1.212 30 L CA 2.584 57.437 54.840 0.021 0.000 0.893 30 L CB 0.111 42.180 42.059 0.016 0.000 1.138 30 L HN 2.816 nan 8.230 nan 0.000 0.491 31 G N 2.979 111.795 108.800 0.026 0.000 2.663 31 G HA2 0.024 3.993 3.960 0.013 0.000 0.686 31 G HA3 0.024 3.993 3.960 0.013 0.000 0.686 31 G C -0.652 174.270 174.900 0.038 0.000 1.288 31 G CA -0.472 44.645 45.100 0.028 0.000 0.836 31 G HN 0.927 nan 8.290 nan 0.000 0.584 32 T N 0.334 114.913 114.554 0.042 0.000 2.933 32 T HA 0.524 4.882 4.350 0.013 0.000 0.305 32 T C -1.172 173.559 174.700 0.051 0.000 1.092 32 T CA -0.458 61.676 62.100 0.056 0.000 1.008 32 T CB 2.072 70.987 68.868 0.079 0.000 1.102 32 T HN 0.728 nan 8.240 nan 0.000 0.469 33 D N 1.798 122.233 120.400 0.057 0.000 2.524 33 D HA 0.252 4.900 4.640 0.013 0.000 0.222 33 D C 0.837 177.180 176.300 0.071 0.000 1.142 33 D CA -0.404 53.626 54.000 0.050 0.000 0.973 33 D CB 0.775 41.602 40.800 0.045 0.000 1.025 33 D HN 0.438 nan 8.370 nan 0.000 0.519 34 E N 0.950 121.191 120.200 0.068 0.000 2.153 34 E HA -0.137 4.221 4.350 0.013 0.000 0.194 34 E C 1.188 177.843 176.600 0.092 0.000 0.988 34 E CA 0.934 57.401 56.400 0.113 0.000 0.811 34 E CB 0.244 29.924 29.700 -0.034 0.000 0.746 34 E HN 0.420 nan 8.360 nan 0.000 0.466 35 D N 0.168 120.587 120.400 0.032 0.000 2.144 35 D HA -0.131 4.517 4.640 0.013 0.000 0.199 35 D C 1.837 178.169 176.300 0.054 0.000 0.984 35 D CA 1.387 55.405 54.000 0.030 0.000 0.834 35 D CB -0.233 40.573 40.800 0.011 0.000 0.955 35 D HN 0.226 nan 8.370 nan 0.000 0.465 36 A N 0.723 123.578 122.820 0.058 0.000 1.898 36 A HA -0.106 4.222 4.320 0.013 0.000 0.216 36 A C 2.380 180.007 177.584 0.072 0.000 1.181 36 A CA 0.732 52.804 52.037 0.059 0.000 0.620 36 A CB -0.646 18.387 19.000 0.056 0.000 0.819 36 A HN 0.172 nan 8.150 nan 0.000 0.442 37 I N -0.242 120.385 120.570 0.095 0.000 2.163 37 I HA -0.284 3.894 4.170 0.013 0.000 0.243 37 I C 2.304 178.479 176.117 0.096 0.000 1.085 37 I CA 1.447 62.803 61.300 0.093 0.000 1.347 37 I CB -0.361 37.712 38.000 0.122 0.000 1.044 37 I HN 0.314 nan 8.210 nan 0.000 0.408 38 I N 0.612 121.271 120.570 0.148 0.000 2.202 38 I HA -0.193 3.985 4.170 0.013 0.000 0.242 38 I C 2.688 178.846 176.117 0.069 0.000 1.091 38 I CA 1.605 62.984 61.300 0.132 0.000 1.368 38 I CB -0.933 37.159 38.000 0.153 0.000 1.058 38 I HN 0.255 nan 8.210 nan 0.000 0.410 39 G N 0.363 109.198 108.800 0.059 0.000 2.450 39 G HA2 -0.151 3.817 3.960 0.013 0.000 0.220 39 G HA3 -0.151 3.817 3.960 0.013 0.000 0.220 39 G C 1.623 176.545 174.900 0.036 0.000 1.130 39 G CA 0.904 46.029 45.100 0.042 0.000 0.760 39 G HN 0.240 nan 8.290 nan 0.000 0.557 40 V N 0.531 120.469 119.914 0.041 0.000 2.278 40 V HA 0.050 4.178 4.120 0.013 0.000 0.238 40 V C 2.792 178.892 176.094 0.009 0.000 1.039 40 V CA 1.065 63.386 62.300 0.036 0.000 1.017 40 V CB -0.538 31.316 31.823 0.051 0.000 0.657 40 V HN 0.281 nan 8.190 nan 0.000 0.462 41 L N 0.411 121.635 121.223 0.001 0.000 2.141 41 L HA -0.080 4.268 4.340 0.013 0.000 0.209 41 L C 2.436 179.281 176.870 -0.042 0.000 1.094 41 L CA 1.448 56.268 54.840 -0.033 0.000 0.763 41 L CB -0.642 41.387 42.059 -0.049 0.000 0.908 41 L HN 0.389 nan 8.230 nan 0.000 0.437 42 A N -1.868 120.944 122.820 -0.015 0.000 2.238 42 A HA -0.058 4.270 4.320 0.013 0.000 0.208 42 A C 1.792 179.360 177.584 -0.027 0.000 1.177 42 A CA 0.489 52.515 52.037 -0.018 0.000 0.804 42 A CB -0.567 18.440 19.000 0.012 0.000 0.823 42 A HN 0.534 nan 8.150 nan 0.000 0.482 43 C N 0.431 119.713 119.300 -0.030 0.000 3.000 43 C HA 0.387 4.855 4.460 0.013 0.000 0.286 43 C C 0.549 175.493 174.990 -0.077 0.000 1.343 43 C CA -0.628 58.368 59.018 -0.036 0.000 1.742 43 C CB -1.127 26.607 27.740 -0.011 0.000 2.200 43 C HN 0.348 nan 8.230 nan 0.000 0.621 44 R N 2.003 122.436 120.500 -0.112 0.000 2.803 44 R HA 0.351 4.699 4.340 0.013 0.000 0.276 44 R C -0.341 175.851 176.300 -0.180 0.000 0.978 44 R CA -0.171 55.806 56.100 -0.205 0.000 0.939 44 R CB 0.988 31.128 30.300 -0.268 0.000 1.179 44 R HN 0.612 nan 8.270 nan 0.000 0.472 45 N N -1.210 117.364 118.700 -0.209 0.000 2.418 45 N HA 0.126 4.875 4.740 0.013 0.000 0.283 45 N C 0.212 175.638 175.510 -0.141 0.000 1.267 45 N CA -0.611 52.351 53.050 -0.146 0.000 0.975 45 N CB 0.508 38.924 38.487 -0.119 0.000 1.167 45 N HN 0.186 nan 8.380 nan 0.000 0.581 46 T N -0.212 114.279 114.554 -0.105 0.000 2.788 46 T HA -0.143 4.215 4.350 0.013 0.000 0.268 46 T C 1.995 176.649 174.700 -0.076 0.000 1.044 46 T CA 1.476 63.522 62.100 -0.091 0.000 1.139 46 T CB -0.572 68.253 68.868 -0.073 0.000 0.867 46 T HN 0.673 nan 8.240 nan 0.000 0.454 47 A N 1.481 124.259 122.820 -0.069 0.000 1.902 47 A HA -0.171 4.157 4.320 0.013 0.000 0.217 47 A C 2.300 179.855 177.584 -0.047 0.000 1.181 47 A CA 1.516 53.529 52.037 -0.040 0.000 0.623 47 A CB -0.668 18.317 19.000 -0.025 0.000 0.818 47 A HN 0.534 nan 8.150 nan 0.000 0.443 48 Q N -0.749 118.959 119.800 -0.154 0.000 2.124 48 Q HA -0.153 4.195 4.340 0.013 0.000 0.202 48 Q C 2.295 178.226 176.000 -0.115 0.000 0.977 48 Q CA 1.382 57.007 55.803 -0.297 0.000 0.850 48 Q CB -0.177 28.032 28.738 -0.883 0.000 0.901 48 Q HN 0.617 nan 8.270 nan 0.000 0.429 49 R N 0.226 120.656 120.500 -0.116 0.000 2.127 49 R HA -0.148 4.200 4.340 0.013 0.000 0.238 49 R C 2.204 178.508 176.300 0.005 0.000 1.134 49 R CA 1.053 57.123 56.100 -0.049 0.000 0.975 49 R CB -0.042 30.210 30.300 -0.081 0.000 0.865 49 R HN 0.284 nan 8.270 nan 0.000 0.447 50 Q N 0.592 120.397 119.800 0.009 0.000 2.119 50 Q HA -0.119 4.229 4.340 0.013 0.000 0.201 50 Q C 1.802 177.847 176.000 0.075 0.000 0.972 50 Q CA 1.153 56.973 55.803 0.029 0.000 0.847 50 Q CB -0.049 28.702 28.738 0.021 0.000 0.903 50 Q HN 0.451 nan 8.270 nan 0.000 0.433 51 E N 0.530 120.810 120.200 0.133 0.000 2.150 51 E HA -0.085 4.274 4.350 0.013 0.000 0.193 51 E C 2.159 178.870 176.600 0.184 0.000 0.985 51 E CA 0.592 57.101 56.400 0.182 0.000 0.814 51 E CB -0.074 29.809 29.700 0.305 0.000 0.752 51 E HN 0.410 nan 8.360 nan 0.000 0.466 52 I N 0.877 121.583 120.570 0.226 0.000 2.252 52 I HA -0.242 3.936 4.170 0.013 0.000 0.245 52 I C 2.531 178.723 176.117 0.125 0.000 1.102 52 I CA 0.944 62.354 61.300 0.183 0.000 1.385 52 I CB -0.248 37.856 38.000 0.175 0.000 1.064 52 I HN -0.007 nan 8.210 nan 0.000 0.414 53 R N 0.250 120.794 120.500 0.073 0.000 2.091 53 R HA -0.150 4.198 4.340 0.013 0.000 0.238 53 R C 2.323 178.687 176.300 0.106 0.000 1.136 53 R CA 2.029 58.163 56.100 0.057 0.000 0.959 53 R CB -0.805 29.506 30.300 0.017 0.000 0.856 53 R HN 0.321 nan 8.270 nan 0.000 0.437 54 T N 0.782 115.387 114.554 0.086 0.000 2.708 54 T HA -0.121 4.238 4.350 0.013 0.000 0.266 54 T C 1.949 176.695 174.700 0.077 0.000 1.037 54 T CA 1.435 63.579 62.100 0.072 0.000 1.146 54 T CB -0.234 68.667 68.868 0.055 0.000 0.865 54 T HN 0.409 nan 8.240 nan 0.000 0.435 55 A N 0.092 122.962 122.820 0.084 0.000 1.972 55 A HA -0.072 4.256 4.320 0.013 0.000 0.219 55 A C 2.068 179.712 177.584 0.100 0.000 1.169 55 A CA 1.308 53.384 52.037 0.064 0.000 0.635 55 A CB -0.909 18.117 19.000 0.044 0.000 0.810 55 A HN 0.605 nan 8.150 nan 0.000 0.446 56 Y N 0.347 120.654 120.300 0.011 0.000 2.200 56 Y HA -0.163 4.395 4.550 0.013 0.000 0.290 56 Y C 2.393 178.296 175.900 0.004 0.000 1.137 56 Y CA 2.207 60.312 58.100 0.009 0.000 1.163 56 Y CB -0.140 38.328 38.460 0.013 0.000 0.988 56 Y HN 0.306 nan 8.280 nan 0.000 0.518 57 K N -0.194 120.303 120.400 0.162 0.000 2.009 57 K HA -0.202 4.126 4.320 0.013 0.000 0.210 57 K C 2.294 178.894 176.600 -0.001 0.000 1.049 57 K CA 2.084 58.415 56.287 0.074 0.000 0.929 57 K CB -0.325 32.223 32.500 0.079 0.000 0.714 57 K HN 0.461 nan 8.250 nan 0.000 0.440 58 S N -0.640 115.062 115.700 0.004 0.000 2.395 58 S HA -0.104 4.374 4.470 0.013 0.000 0.225 58 S C 2.051 176.625 174.600 -0.044 0.000 1.027 58 S CA 1.385 59.575 58.200 -0.017 0.000 0.965 58 S CB -0.432 62.764 63.200 -0.007 0.000 0.812 58 S HN 0.545 nan 8.310 nan 0.000 0.482 59 T N -0.939 113.579 114.554 -0.060 0.000 3.051 59 T HA 0.321 4.679 4.350 0.013 0.000 0.255 59 T C 1.514 176.134 174.700 -0.134 0.000 1.085 59 T CA 0.059 62.113 62.100 -0.077 0.000 1.109 59 T CB -0.190 68.642 68.868 -0.059 0.000 0.921 59 T HN 0.308 nan 8.240 nan 0.000 0.488 60 I N 1.026 121.459 120.570 -0.229 0.000 3.854 60 I HA 0.335 4.513 4.170 0.013 0.000 0.312 60 I C 1.972 177.943 176.117 -0.243 0.000 1.273 60 I CA 0.634 61.734 61.300 -0.333 0.000 1.298 60 I CB -1.220 36.315 38.000 -0.776 0.000 1.071 60 I HN 0.523 nan 8.210 nan 0.000 0.428 61 G N 2.852 111.551 108.800 -0.168 0.000 2.249 61 G HA2 -0.294 3.674 3.960 0.013 0.000 0.273 61 G HA3 -0.294 3.674 3.960 0.013 0.000 0.273 61 G C 0.313 175.169 174.900 -0.074 0.000 1.036 61 G CA 0.353 45.397 45.100 -0.093 0.000 0.824 61 G HN 0.417 nan 8.290 nan 0.000 0.504 62 R N -0.930 119.517 120.500 -0.087 0.000 2.869 62 R HA 0.533 4.881 4.340 0.013 0.000 0.263 62 R C -1.421 175.005 176.300 0.210 0.000 1.066 62 R CA -1.020 55.103 56.100 0.038 0.000 0.960 62 R CB 1.161 31.481 30.300 0.033 0.000 1.221 62 R HN 0.133 nan 8.270 nan 0.000 0.474 63 D N 1.677 122.216 120.400 0.232 0.000 2.329 63 D HA 0.058 4.706 4.640 0.013 0.000 0.232 63 D C 0.516 176.903 176.300 0.146 0.000 1.088 63 D CA -0.319 53.794 54.000 0.188 0.000 0.835 63 D CB 1.710 42.562 40.800 0.086 0.000 1.078 63 D HN 0.278 nan 8.370 nan 0.000 0.495 64 L N 5.469 126.683 121.223 -0.015 0.000 2.046 64 L HA -0.121 4.227 4.340 0.013 0.000 0.208 64 L C 1.962 178.680 176.870 -0.254 0.000 1.077 64 L CA 1.568 56.096 54.840 -0.520 0.000 0.747 64 L CB -0.376 41.265 42.059 -0.698 0.000 0.896 64 L HN 0.566 nan 8.230 nan 0.000 0.432 65 L N -0.544 120.600 121.223 -0.131 0.000 2.056 65 L HA -0.208 4.140 4.340 0.013 0.000 0.207 65 L C 2.563 179.396 176.870 -0.062 0.000 1.078 65 L CA 1.890 56.674 54.840 -0.094 0.000 0.749 65 L CB -0.731 41.294 42.059 -0.056 0.000 0.901 65 L HN 0.510 nan 8.230 nan 0.000 0.433 66 E N 0.436 120.619 120.200 -0.028 0.000 2.077 66 E HA -0.255 4.103 4.350 0.013 0.000 0.193 66 E C 1.594 178.189 176.600 -0.008 0.000 0.989 66 E CA 1.632 58.028 56.400 -0.007 0.000 0.800 66 E CB 0.139 29.850 29.700 0.018 0.000 0.746 66 E HN 0.379 nan 8.360 nan 0.000 0.452 67 D N 0.612 121.010 120.400 -0.003 0.000 2.117 67 D HA -0.143 4.505 4.640 0.013 0.000 0.197 67 D C 2.151 178.432 176.300 -0.032 0.000 0.987 67 D CA 0.870 54.876 54.000 0.010 0.000 0.829 67 D CB -0.258 40.582 40.800 0.066 0.000 0.961 67 D HN 0.249 nan 8.370 nan 0.000 0.460 68 L N 0.342 121.513 121.223 -0.087 0.000 2.017 68 L HA -0.191 4.157 4.340 0.013 0.000 0.208 68 L C 2.425 179.248 176.870 -0.080 0.000 1.073 68 L CA 1.167 55.945 54.840 -0.102 0.000 0.745 68 L CB -0.303 41.665 42.059 -0.152 0.000 0.894 68 L HN -0.025 nan 8.230 nan 0.000 0.432 69 K N -0.040 120.321 120.400 -0.065 0.000 2.032 69 K HA -0.170 4.158 4.320 0.013 0.000 0.209 69 K C 2.186 178.771 176.600 -0.025 0.000 1.048 69 K CA 1.876 58.135 56.287 -0.046 0.000 0.927 69 K CB -0.005 32.476 32.500 -0.033 0.000 0.712 69 K HN 0.249 nan 8.250 nan 0.000 0.441 70 S N 0.712 116.404 115.700 -0.012 0.000 2.383 70 S HA -0.084 4.394 4.470 0.013 0.000 0.227 70 S C 1.610 176.215 174.600 0.008 0.000 1.026 70 S CA 0.900 59.101 58.200 0.002 0.000 0.981 70 S CB -0.171 63.035 63.200 0.011 0.000 0.818 70 S HN 0.275 nan 8.310 nan 0.000 0.472 71 E N 0.882 121.087 120.200 0.008 0.000 2.112 71 E HA 0.178 4.536 4.350 0.013 0.000 0.190 71 E C 0.615 177.238 176.600 0.039 0.000 0.979 71 E CA 0.370 56.786 56.400 0.026 0.000 0.814 71 E CB -0.063 29.655 29.700 0.030 0.000 0.762 71 E HN 0.478 nan 8.360 nan 0.000 0.460 72 L N 0.518 121.751 121.223 0.016 0.000 2.344 72 L HA 0.316 4.664 4.340 0.013 0.000 0.272 72 L C 0.276 177.161 176.870 0.026 0.000 1.035 72 L CA -0.388 54.476 54.840 0.039 0.000 0.807 72 L CB 1.711 43.719 42.059 -0.084 0.000 1.237 72 L HN -0.169 nan 8.230 nan 0.000 0.442 73 S N -0.130 115.610 115.700 0.067 0.000 2.667 73 S HA 0.599 5.077 4.470 0.013 0.000 0.292 73 S C -0.245 174.369 174.600 0.024 0.000 1.126 73 S CA -0.176 58.042 58.200 0.031 0.000 0.881 73 S CB 1.914 65.134 63.200 0.033 0.000 1.132 73 S HN 0.872 nan 8.310 nan 0.000 0.492 74 S N 1.153 116.843 115.700 -0.017 0.000 3.469 74 S HA -0.256 4.222 4.470 0.013 0.000 0.628 74 S C 1.154 175.684 174.600 -0.118 0.000 2.687 74 S CA 1.203 59.369 58.200 -0.057 0.000 3.829 74 S CB -1.473 61.700 63.200 -0.045 0.000 0.258 74 S HN 0.859 nan 8.310 nan 0.000 1.222 75 N N 0.468 119.016 118.700 -0.253 0.000 2.244 75 N HA -0.030 4.718 4.740 0.013 0.000 0.183 75 N C 1.433 176.776 175.510 -0.279 0.000 1.016 75 N CA 1.557 54.297 53.050 -0.517 0.000 0.866 75 N CB -0.660 36.964 38.487 -1.439 0.000 0.980 75 N HN 0.517 nan 8.380 nan 0.000 0.430 76 F N 2.766 122.591 119.950 -0.208 0.000 2.102 76 F HA -0.110 4.428 4.527 0.017 0.000 0.298 76 F C 2.426 178.212 175.800 -0.023 0.000 1.105 76 F CA 1.292 59.285 58.000 -0.011 0.000 1.239 76 F CB -0.391 38.627 39.000 0.029 0.000 0.991 76 F HN 0.018 nan 8.300 nan 0.000 0.474 77 E N -0.109 120.014 120.200 -0.128 0.000 2.077 77 E HA -0.234 4.124 4.350 0.013 0.000 0.193 77 E C 2.087 178.583 176.600 -0.173 0.000 0.989 77 E CA 1.316 57.583 56.400 -0.222 0.000 0.800 77 E CB -0.181 29.457 29.700 -0.103 0.000 0.746 77 E HN 0.488 nan 8.360 nan 0.000 0.452 78 Q N 0.182 119.916 119.800 -0.109 0.000 2.084 78 Q HA -0.119 4.229 4.340 0.013 0.000 0.202 78 Q C 2.435 178.410 176.000 -0.042 0.000 0.978 78 Q CA 1.225 56.993 55.803 -0.057 0.000 0.844 78 Q CB -0.326 28.384 28.738 -0.047 0.000 0.898 78 Q HN 0.257 nan 8.270 nan 0.000 0.426 79 V N 1.251 121.146 119.914 -0.032 0.000 2.358 79 V HA -0.231 3.897 4.120 0.013 0.000 0.246 79 V C 2.365 178.387 176.094 -0.119 0.000 1.047 79 V CA 1.197 63.494 62.300 -0.006 0.000 1.035 79 V CB -0.487 31.409 31.823 0.122 0.000 0.658 79 V HN 0.259 nan 8.190 nan 0.000 0.452 80 I N -0.407 120.024 120.570 -0.233 0.000 2.202 80 I HA -0.167 4.011 4.170 0.013 0.000 0.242 80 I C 2.333 178.326 176.117 -0.206 0.000 1.091 80 I CA 1.585 62.719 61.300 -0.276 0.000 1.368 80 I CB -1.035 36.677 38.000 -0.479 0.000 1.058 80 I HN 0.280 nan 8.210 nan 0.000 0.410 81 L N 0.905 122.023 121.223 -0.175 0.000 2.093 81 L HA -0.067 4.281 4.340 0.013 0.000 0.208 81 L C 2.627 179.426 176.870 -0.118 0.000 1.085 81 L CA 1.806 56.574 54.840 -0.120 0.000 0.755 81 L CB -1.746 40.270 42.059 -0.071 0.000 0.904 81 L HN 0.220 nan 8.230 nan 0.000 0.435 82 G N -1.295 107.420 108.800 -0.142 0.000 2.418 82 G HA2 -0.274 3.694 3.960 0.013 0.000 0.217 82 G HA3 -0.274 3.694 3.960 0.013 0.000 0.217 82 G C 1.667 176.269 174.900 -0.496 0.000 1.158 82 G CA 0.772 45.649 45.100 -0.371 0.000 0.771 82 G HN 0.292 nan 8.290 nan 0.000 0.545 83 M N 0.057 119.472 119.600 -0.309 0.000 2.213 83 M HA 0.031 4.519 4.480 0.013 0.000 0.263 83 M C 2.295 178.476 176.300 -0.198 0.000 1.062 83 M CA 1.044 56.197 55.300 -0.245 0.000 1.105 83 M CB -0.147 32.352 32.600 -0.168 0.000 1.385 83 M HN 0.117 nan 8.290 nan 0.000 0.417 84 M N -0.711 118.787 119.600 -0.171 0.000 2.558 84 M HA 0.058 4.546 4.480 0.013 0.000 0.255 84 M C 0.336 176.578 176.300 -0.097 0.000 1.113 84 M CA 0.773 55.999 55.300 -0.124 0.000 1.097 84 M CB -0.969 31.562 32.600 -0.115 0.000 1.426 84 M HN 0.003 nan 8.290 nan 0.000 0.488 85 T N 2.553 117.039 114.554 -0.113 0.000 2.806 85 T HA 0.325 4.683 4.350 0.013 0.000 0.290 85 T C -2.342 172.341 174.700 -0.028 0.000 0.966 85 T CA -1.198 60.878 62.100 -0.040 0.000 1.060 85 T CB 1.148 70.040 68.868 0.040 0.000 0.927 85 T HN 0.012 nan 8.240 nan 0.000 0.485 86 P HA 0.049 nan 4.420 nan 0.000 0.265 86 P C 1.080 178.415 177.300 0.059 0.000 1.187 86 P CA 0.105 63.216 63.100 0.018 0.000 0.766 86 P CB 0.297 32.010 31.700 0.023 0.000 0.820 87 T N 1.360 115.943 114.554 0.048 0.000 2.624 87 T HA -0.168 4.190 4.350 0.013 0.000 0.268 87 T C 1.660 176.434 174.700 0.124 0.000 1.041 87 T CA 1.815 63.966 62.100 0.085 0.000 1.159 87 T CB -0.652 68.247 68.868 0.051 0.000 0.863 87 T HN 0.149 nan 8.240 nan 0.000 0.434 88 V N 1.149 121.115 119.914 0.087 0.000 2.379 88 V HA -0.055 4.073 4.120 0.013 0.000 0.245 88 V C 2.383 178.538 176.094 0.101 0.000 1.044 88 V CA 1.151 63.504 62.300 0.087 0.000 1.036 88 V CB -0.710 31.150 31.823 0.061 0.000 0.664 88 V HN 0.296 nan 8.190 nan 0.000 0.453 89 L N -0.591 120.688 121.223 0.093 0.000 2.131 89 L HA -0.187 4.161 4.340 0.013 0.000 0.210 89 L C 2.273 179.234 176.870 0.153 0.000 1.092 89 L CA 1.971 56.866 54.840 0.092 0.000 0.759 89 L CB -0.906 41.189 42.059 0.061 0.000 0.903 89 L HN 0.443 nan 8.230 nan 0.000 0.435 90 Y N 0.470 120.793 120.300 0.039 0.000 2.145 90 Y HA -0.255 4.300 4.550 0.008 0.000 0.286 90 Y C 2.256 178.199 175.900 0.072 0.000 1.145 90 Y CA 1.988 60.115 58.100 0.045 0.000 1.148 90 Y CB -0.446 38.030 38.460 0.026 0.000 0.981 90 Y HN 0.313 nan 8.280 nan 0.000 0.507 91 D N -0.726 119.698 120.400 0.039 0.000 2.117 91 D HA -0.176 4.472 4.640 0.013 0.000 0.197 91 D C 2.461 178.781 176.300 0.034 0.000 0.987 91 D CA 1.624 55.617 54.000 -0.012 0.000 0.829 91 D CB -0.482 40.359 40.800 0.068 0.000 0.961 91 D HN 0.275 nan 8.370 nan 0.000 0.460 92 V N 0.782 120.766 119.914 0.116 0.000 2.295 92 V HA -0.261 3.867 4.120 0.013 0.000 0.246 92 V C 2.456 178.704 176.094 0.256 0.000 1.049 92 V CA 1.656 64.104 62.300 0.246 0.000 1.024 92 V CB -0.485 31.467 31.823 0.215 0.000 0.648 92 V HN 0.241 nan 8.190 nan 0.000 0.447 93 Q N -0.768 119.121 119.800 0.147 0.000 2.084 93 Q HA -0.213 4.135 4.340 0.013 0.000 0.202 93 Q C 2.359 178.369 176.000 0.017 0.000 0.978 93 Q CA 1.422 57.296 55.803 0.118 0.000 0.844 93 Q CB -0.166 28.625 28.738 0.087 0.000 0.898 93 Q HN 0.597 nan 8.270 nan 0.000 0.426 94 E N 0.649 120.789 120.200 -0.101 0.000 2.072 94 E HA -0.112 4.246 4.350 0.013 0.000 0.191 94 E C 2.135 178.721 176.600 -0.022 0.000 0.985 94 E CA 0.721 57.040 56.400 -0.134 0.000 0.801 94 E CB -0.094 29.427 29.700 -0.298 0.000 0.750 94 E HN 0.367 nan 8.360 nan 0.000 0.452 95 L N 0.367 121.613 121.223 0.038 0.000 2.017 95 L HA -0.172 4.176 4.340 0.013 0.000 0.208 95 L C 2.708 179.646 176.870 0.113 0.000 1.073 95 L CA 1.119 56.005 54.840 0.076 0.000 0.745 95 L CB -0.376 41.735 42.059 0.086 0.000 0.894 95 L HN 0.034 nan 8.230 nan 0.000 0.432 96 R N 0.509 121.109 120.500 0.166 0.000 2.091 96 R HA -0.187 4.161 4.340 0.013 0.000 0.238 96 R C 2.426 178.693 176.300 -0.054 0.000 1.136 96 R CA 1.540 57.636 56.100 -0.007 0.000 0.959 96 R CB -0.370 29.698 30.300 -0.386 0.000 0.856 96 R HN 0.159 nan 8.270 nan 0.000 0.437 97 R N -0.426 120.057 120.500 -0.029 0.000 2.120 97 R HA -0.050 4.298 4.340 0.013 0.000 0.234 97 R C 1.777 178.072 176.300 -0.008 0.000 1.123 97 R CA 1.389 57.474 56.100 -0.025 0.000 0.975 97 R CB -0.289 30.002 30.300 -0.016 0.000 0.866 97 R HN 0.325 nan 8.270 nan 0.000 0.446 98 A N 0.011 122.835 122.820 0.007 0.000 2.121 98 A HA -0.063 4.265 4.320 0.013 0.000 0.218 98 A C 1.841 179.439 177.584 0.023 0.000 1.154 98 A CA 1.078 53.128 52.037 0.022 0.000 0.679 98 A CB -0.063 18.958 19.000 0.035 0.000 0.795 98 A HN 0.364 nan 8.150 nan 0.000 0.458 99 M N -2.045 117.563 119.600 0.013 0.000 2.338 99 M HA 0.162 4.650 4.480 0.013 0.000 0.276 99 M C 0.418 176.713 176.300 -0.008 0.000 1.057 99 M CA 0.031 55.337 55.300 0.011 0.000 1.079 99 M CB 0.515 33.126 32.600 0.018 0.000 1.547 99 M HN 0.099 nan 8.290 nan 0.000 0.549 100 K N 1.681 122.063 120.400 -0.030 0.000 2.402 100 K HA 0.340 4.668 4.320 0.013 0.000 0.285 100 K C 0.469 177.054 176.600 -0.025 0.000 1.054 100 K CA 1.054 57.313 56.287 -0.046 0.000 1.001 100 K CB 0.089 32.542 32.500 -0.078 0.000 0.946 100 K HN 0.339 nan 8.250 nan 0.000 0.473 101 G N 2.514 111.302 108.800 -0.019 0.000 2.846 101 G HA2 0.172 4.140 3.960 0.013 0.000 0.225 101 G HA3 0.172 4.140 3.960 0.013 0.000 0.225 101 G C -0.228 174.671 174.900 -0.002 0.000 1.285 101 G CA -0.260 44.835 45.100 -0.009 0.000 1.055 101 G HN 1.352 nan 8.290 nan 0.000 0.579 102 A N -2.714 120.109 122.820 0.005 0.000 4.258 102 A HA 0.680 5.008 4.320 0.013 0.000 0.222 102 A C 0.521 178.114 177.584 0.015 0.000 0.977 102 A CA 0.978 53.020 52.037 0.007 0.000 0.613 102 A CB -0.772 18.231 19.000 0.005 0.000 1.827 102 A HN 2.499 nan 8.150 nan 0.000 0.921 103 G N 1.447 110.257 108.800 0.017 0.000 3.727 103 G HA2 0.527 4.495 3.960 0.013 0.000 0.301 103 G HA3 0.527 4.495 3.960 0.013 0.000 0.301 103 G C 0.125 175.042 174.900 0.029 0.000 1.128 103 G CA 0.752 45.865 45.100 0.022 0.000 1.545 103 G HN 1.075 nan 8.290 nan 0.000 0.555 104 T N 1.102 115.679 114.554 0.039 0.000 2.647 104 T HA -0.167 4.191 4.350 0.013 0.000 0.238 104 T C 0.443 175.178 174.700 0.059 0.000 1.019 104 T CA 0.868 63.001 62.100 0.055 0.000 1.151 104 T CB 0.618 69.537 68.868 0.085 0.000 1.026 104 T HN 0.497 nan 8.240 nan 0.000 0.463 105 D N 2.821 123.257 120.400 0.059 0.000 2.483 105 D HA 0.085 4.733 4.640 0.013 0.000 0.220 105 D C 1.165 177.522 176.300 0.095 0.000 1.173 105 D CA -0.268 53.767 54.000 0.060 0.000 0.964 105 D CB 0.274 41.102 40.800 0.047 0.000 1.046 105 D HN 0.576 nan 8.370 nan 0.000 0.517 106 E N 1.430 121.693 120.200 0.104 0.000 2.204 106 E HA -0.093 4.265 4.350 0.013 0.000 0.194 106 E C 1.826 178.532 176.600 0.175 0.000 0.989 106 E CA 0.701 57.212 56.400 0.185 0.000 0.824 106 E CB 0.210 29.941 29.700 0.050 0.000 0.756 106 E HN 0.575 nan 8.360 nan 0.000 0.477 107 G N 0.891 109.749 108.800 0.096 0.000 2.422 107 G HA2 -0.280 3.688 3.960 0.013 0.000 0.218 107 G HA3 -0.280 3.688 3.960 0.013 0.000 0.218 107 G C 1.745 176.723 174.900 0.130 0.000 1.140 107 G CA 0.742 45.904 45.100 0.102 0.000 0.775 107 G HN 0.380 nan 8.290 nan 0.000 0.545 108 C N 0.299 119.666 119.300 0.112 0.000 2.446 108 C HA 0.154 4.622 4.460 0.013 0.000 0.277 108 C C 2.902 177.959 174.990 0.112 0.000 1.275 108 C CA 0.690 59.771 59.018 0.105 0.000 1.727 108 C CB -1.116 26.666 27.740 0.070 0.000 2.010 108 C HN 0.403 nan 8.230 nan 0.000 0.486 109 L N 0.626 121.920 121.223 0.120 0.000 2.012 109 L HA -0.163 4.185 4.340 0.013 0.000 0.210 109 L C 2.565 179.502 176.870 0.112 0.000 1.073 109 L CA 1.911 56.810 54.840 0.099 0.000 0.748 109 L CB -0.673 41.452 42.059 0.110 0.000 0.891 109 L HN 0.356 nan 8.230 nan 0.000 0.431 110 I N -0.372 120.311 120.570 0.188 0.000 2.179 110 I HA -0.299 3.879 4.170 0.013 0.000 0.242 110 I C 2.707 178.899 176.117 0.126 0.000 1.088 110 I CA 1.385 62.786 61.300 0.169 0.000 1.357 110 I CB -0.341 37.795 38.000 0.227 0.000 1.051 110 I HN 0.360 nan 8.210 nan 0.000 0.409 111 E N 1.487 121.800 120.200 0.189 0.000 2.085 111 E HA -0.235 4.123 4.350 0.013 0.000 0.194 111 E C 2.304 179.031 176.600 0.212 0.000 0.994 111 E CA 1.525 58.087 56.400 0.270 0.000 0.801 111 E CB 0.005 29.885 29.700 0.300 0.000 0.743 111 E HN 0.492 nan 8.360 nan 0.000 0.453 112 I N 0.555 121.221 120.570 0.160 0.000 2.277 112 I HA -0.223 3.955 4.170 0.013 0.000 0.243 112 I C 2.404 178.568 176.117 0.078 0.000 1.094 112 I CA 0.635 62.016 61.300 0.136 0.000 1.393 112 I CB -0.108 37.947 38.000 0.092 0.000 1.078 112 I HN 0.166 nan 8.210 nan 0.000 0.417 113 L N 0.500 121.746 121.223 0.038 0.000 2.217 113 L HA -0.071 4.277 4.340 0.013 0.000 0.211 113 L C 2.655 179.514 176.870 -0.018 0.000 1.107 113 L CA 0.846 55.686 54.840 0.001 0.000 0.783 113 L CB -0.526 41.517 42.059 -0.027 0.000 0.919 113 L HN 0.207 nan 8.230 nan 0.000 0.442 114 A N -0.379 122.415 122.820 -0.044 0.000 2.067 114 A HA -0.098 4.230 4.320 0.013 0.000 0.217 114 A C 2.399 179.901 177.584 -0.137 0.000 1.156 114 A CA 1.419 53.388 52.037 -0.114 0.000 0.683 114 A CB -0.228 18.645 19.000 -0.213 0.000 0.808 114 A HN 0.466 nan 8.150 nan 0.000 0.455 115 S N -1.423 114.230 115.700 -0.079 0.000 2.497 115 S HA 0.222 4.700 4.470 0.013 0.000 0.218 115 S C 0.805 175.463 174.600 0.097 0.000 1.023 115 S CA -0.468 57.720 58.200 -0.020 0.000 0.913 115 S CB 0.101 63.354 63.200 0.088 0.000 0.800 115 S HN 0.280 nan 8.310 nan 0.000 0.505 116 R N 3.776 124.329 120.500 0.088 0.000 2.531 116 R HA 0.400 4.748 4.340 0.013 0.000 0.273 116 R C -0.040 176.294 176.300 0.057 0.000 1.070 116 R CA -0.544 55.610 56.100 0.091 0.000 1.112 116 R CB -0.196 30.154 30.300 0.082 0.000 1.049 116 R HN 0.707 nan 8.270 nan 0.000 0.508 117 N N 1.351 120.087 118.700 0.060 0.000 2.399 117 N HA 0.127 4.875 4.740 0.013 0.000 0.250 117 N C -2.054 173.475 175.510 0.033 0.000 1.272 117 N CA -1.011 52.065 53.050 0.044 0.000 0.928 117 N CB 0.206 38.721 38.487 0.046 0.000 1.158 117 N HN 0.118 nan 8.380 nan 0.000 0.463 118 P HA -0.195 nan 4.420 nan 0.000 0.215 118 P C 1.025 178.337 177.300 0.020 0.000 1.153 118 P CA 1.489 64.600 63.100 0.018 0.000 0.853 118 P CB 0.122 31.832 31.700 0.015 0.000 0.788 119 E N 0.402 120.617 120.200 0.024 0.000 2.150 119 E HA -0.223 4.135 4.350 0.013 0.000 0.193 119 E C 1.966 178.583 176.600 0.029 0.000 0.985 119 E CA 1.376 57.791 56.400 0.024 0.000 0.814 119 E CB -0.763 28.951 29.700 0.024 0.000 0.752 119 E HN 0.093 nan 8.360 nan 0.000 0.466 120 E N 0.215 120.435 120.200 0.035 0.000 2.072 120 E HA -0.127 4.231 4.350 0.013 0.000 0.191 120 E C 1.859 178.482 176.600 0.039 0.000 0.985 120 E CA 1.500 57.925 56.400 0.042 0.000 0.801 120 E CB -0.289 29.442 29.700 0.053 0.000 0.750 120 E HN 0.357 nan 8.360 nan 0.000 0.452 121 I N 1.109 121.698 120.570 0.031 0.000 2.286 121 I HA -0.227 3.951 4.170 0.013 0.000 0.248 121 I C 2.593 178.720 176.117 0.017 0.000 1.115 121 I CA 1.472 62.784 61.300 0.020 0.000 1.392 121 I CB -1.159 36.846 38.000 0.008 0.000 1.065 121 I HN 0.295 nan 8.210 nan 0.000 0.418 122 R N 1.308 121.819 120.500 0.018 0.000 2.081 122 R HA -0.158 4.190 4.340 0.013 0.000 0.235 122 R C 2.435 178.751 176.300 0.027 0.000 1.131 122 R CA 1.375 57.486 56.100 0.018 0.000 0.960 122 R CB -0.099 30.211 30.300 0.016 0.000 0.856 122 R HN 0.285 nan 8.270 nan 0.000 0.436 123 R N 0.120 120.639 120.500 0.032 0.000 2.075 123 R HA -0.074 4.274 4.340 0.013 0.000 0.232 123 R C 2.411 178.741 176.300 0.051 0.000 1.126 123 R CA 1.614 57.736 56.100 0.038 0.000 0.963 123 R CB -0.359 29.964 30.300 0.038 0.000 0.858 123 R HN 0.304 nan 8.270 nan 0.000 0.435 124 I N 1.094 121.698 120.570 0.056 0.000 2.179 124 I HA -0.307 3.871 4.170 0.013 0.000 0.242 124 I C 1.665 177.839 176.117 0.094 0.000 1.088 124 I CA 1.536 62.883 61.300 0.079 0.000 1.357 124 I CB -0.336 37.701 38.000 0.061 0.000 1.051 124 I HN 0.214 nan 8.210 nan 0.000 0.409 125 N N 0.102 118.834 118.700 0.052 0.000 2.120 125 N HA -0.222 4.526 4.740 0.013 0.000 0.188 125 N C 1.861 177.427 175.510 0.093 0.000 1.024 125 N CA 1.200 54.280 53.050 0.049 0.000 0.852 125 N CB -0.043 38.452 38.487 0.013 0.000 1.003 125 N HN 0.368 nan 8.380 nan 0.000 0.424 126 Q N -0.516 119.324 119.800 0.066 0.000 2.050 126 Q HA -0.088 4.260 4.340 0.013 0.000 0.202 126 Q C 1.811 177.848 176.000 0.061 0.000 0.980 126 Q CA 1.540 57.377 55.803 0.056 0.000 0.840 126 Q CB -0.128 28.631 28.738 0.035 0.000 0.898 126 Q HN 0.369 nan 8.270 nan 0.000 0.424 127 T N 0.103 114.696 114.554 0.065 0.000 2.821 127 T HA -0.160 4.198 4.350 0.013 0.000 0.267 127 T C 1.423 176.142 174.700 0.030 0.000 1.046 127 T CA 0.959 63.076 62.100 0.029 0.000 1.139 127 T CB -0.367 68.520 68.868 0.031 0.000 0.871 127 T HN 0.316 nan 8.240 nan 0.000 0.454 128 Y N 1.777 122.082 120.300 0.008 0.000 2.145 128 Y HA -0.222 4.334 4.550 0.010 0.000 0.286 128 Y C 2.750 178.690 175.900 0.067 0.000 1.145 128 Y CA 1.879 60.029 58.100 0.084 0.000 1.148 128 Y CB -0.291 38.258 38.460 0.149 0.000 0.981 128 Y HN 0.136 nan 8.280 nan 0.000 0.507 129 Q N -0.026 119.931 119.800 0.261 0.000 2.084 129 Q HA -0.242 4.106 4.340 0.013 0.000 0.202 129 Q C 2.208 178.221 176.000 0.021 0.000 0.978 129 Q CA 2.183 58.079 55.803 0.156 0.000 0.844 129 Q CB -0.154 28.660 28.738 0.126 0.000 0.898 129 Q HN 0.600 nan 8.270 nan 0.000 0.426 130 Q N -0.700 119.088 119.800 -0.021 0.000 2.050 130 Q HA -0.195 4.153 4.340 0.013 0.000 0.202 130 Q C 2.237 178.145 176.000 -0.153 0.000 0.980 130 Q CA 1.338 57.101 55.803 -0.066 0.000 0.840 130 Q CB -0.053 28.649 28.738 -0.059 0.000 0.898 130 Q HN 0.442 nan 8.270 nan 0.000 0.424 131 Q N -0.610 119.007 119.800 -0.306 0.000 2.119 131 Q HA -0.119 4.229 4.340 0.013 0.000 0.201 131 Q C 1.258 176.921 176.000 -0.561 0.000 0.972 131 Q CA 1.412 56.885 55.803 -0.550 0.000 0.847 131 Q CB 0.136 28.281 28.738 -0.988 0.000 0.903 131 Q HN 0.520 nan 8.270 nan 0.000 0.433 132 Y N -1.488 118.706 120.300 -0.176 0.000 2.430 132 Y HA 0.323 4.885 4.550 0.018 0.000 0.248 132 Y C 1.387 177.226 175.900 -0.100 0.000 1.108 132 Y CA 0.117 58.101 58.100 -0.194 0.000 1.264 132 Y CB 0.476 38.698 38.460 -0.397 0.000 1.172 132 Y HN 0.179 nan 8.280 nan 0.000 0.520 133 G N 1.687 110.518 108.800 0.051 0.000 2.198 133 G HA2 -0.278 3.690 3.960 0.013 0.000 0.260 133 G HA3 -0.278 3.690 3.960 0.013 0.000 0.260 133 G C 0.029 174.980 174.900 0.085 0.000 1.025 133 G CA 0.375 45.508 45.100 0.055 0.000 0.769 133 G HN 0.420 nan 8.290 nan 0.000 0.507 134 R N -1.349 119.235 120.500 0.139 0.000 2.740 134 R HA 0.731 5.079 4.340 0.013 0.000 0.273 134 R C -0.095 176.364 176.300 0.265 0.000 0.998 134 R CA -0.271 55.930 56.100 0.169 0.000 0.900 134 R CB 1.096 31.496 30.300 0.166 0.000 1.223 134 R HN 0.725 nan 8.270 nan 0.000 0.466 135 S N 1.317 117.127 115.700 0.183 0.000 2.586 135 S HA 0.095 4.573 4.470 0.013 0.000 0.274 135 S C 1.015 175.669 174.600 0.089 0.000 1.281 135 S CA -0.856 57.436 58.200 0.154 0.000 1.035 135 S CB 1.231 64.468 63.200 0.061 0.000 0.962 135 S HN 0.666 nan 8.310 nan 0.000 0.512 136 L N 2.442 123.592 121.223 -0.123 0.000 2.042 136 L HA -0.058 4.290 4.340 0.013 0.000 0.210 136 L C 2.348 179.054 176.870 -0.274 0.000 1.076 136 L CA 1.957 56.448 54.840 -0.581 0.000 0.749 136 L CB -1.262 40.392 42.059 -0.675 0.000 0.893 136 L HN 0.930 nan 8.230 nan 0.000 0.432 137 E N -0.498 119.610 120.200 -0.152 0.000 2.077 137 E HA -0.226 4.132 4.350 0.013 0.000 0.193 137 E C 1.987 178.538 176.600 -0.081 0.000 0.989 137 E CA 1.486 57.821 56.400 -0.109 0.000 0.800 137 E CB -0.177 29.480 29.700 -0.072 0.000 0.746 137 E HN 0.665 nan 8.360 nan 0.000 0.452 138 E N 0.885 121.058 120.200 -0.046 0.000 2.077 138 E HA -0.185 4.173 4.350 0.013 0.000 0.193 138 E C 1.670 178.254 176.600 -0.026 0.000 0.989 138 E CA 0.972 57.358 56.400 -0.024 0.000 0.800 138 E CB -0.059 29.645 29.700 0.008 0.000 0.746 138 E HN 0.211 nan 8.360 nan 0.000 0.452 139 D N 0.765 121.153 120.400 -0.021 0.000 2.144 139 D HA -0.076 4.572 4.640 0.013 0.000 0.200 139 D C 1.972 178.242 176.300 -0.050 0.000 0.978 139 D CA 0.597 54.590 54.000 -0.011 0.000 0.833 139 D CB -0.142 40.685 40.800 0.045 0.000 0.961 139 D HN 0.153 nan 8.370 nan 0.000 0.470 140 I N 0.235 120.747 120.570 -0.097 0.000 2.286 140 I HA -0.288 3.890 4.170 0.013 0.000 0.248 140 I C 2.248 178.308 176.117 -0.095 0.000 1.115 140 I CA 0.632 61.866 61.300 -0.110 0.000 1.392 140 I CB -0.040 37.868 38.000 -0.154 0.000 1.065 140 I HN 0.080 nan 8.210 nan 0.000 0.418 141 C N -0.252 118.997 119.300 -0.086 0.000 2.435 141 C HA -0.103 4.365 4.460 0.013 0.000 0.279 141 C C 3.082 178.028 174.990 -0.073 0.000 1.321 141 C CA 1.029 59.997 59.018 -0.084 0.000 1.752 141 C CB -0.865 26.832 27.740 -0.072 0.000 1.959 141 C HN 0.464 nan 8.230 nan 0.000 0.500 142 S N 0.439 116.108 115.700 -0.051 0.000 2.436 142 S HA -0.088 4.390 4.470 0.013 0.000 0.228 142 S C 1.085 175.666 174.600 -0.031 0.000 1.014 142 S CA 1.162 59.339 58.200 -0.039 0.000 0.950 142 S CB -0.177 63.010 63.200 -0.022 0.000 0.784 142 S HN 0.631 nan 8.310 nan 0.000 0.504 143 D N 0.613 120.999 120.400 -0.024 0.000 2.441 143 D HA 0.138 4.786 4.640 0.013 0.000 0.210 143 D C 0.837 177.158 176.300 0.035 0.000 1.102 143 D CA 0.413 54.416 54.000 0.005 0.000 0.840 143 D CB 0.653 41.459 40.800 0.011 0.000 0.990 143 D HN 0.481 nan 8.370 nan 0.000 0.505 144 T N -1.833 112.730 114.554 0.016 0.000 2.864 144 T HA 0.742 5.100 4.350 0.013 0.000 0.289 144 T C -0.188 174.509 174.700 -0.005 0.000 1.082 144 T CA -0.654 61.500 62.100 0.090 0.000 1.009 144 T CB 2.440 71.381 68.868 0.121 0.000 1.234 144 T HN -0.051 nan 8.240 nan 0.000 0.526 145 S N -0.433 115.291 115.700 0.040 0.000 2.638 145 S HA 0.848 5.327 4.470 0.013 0.000 0.274 145 S C -0.820 173.753 174.600 -0.045 0.000 1.157 145 S CA -0.931 57.121 58.200 -0.248 0.000 0.826 145 S CB 0.661 63.454 63.200 -0.679 0.000 1.139 145 S HN 1.055 nan 8.310 nan 0.000 0.474 146 F N -0.763 119.200 119.950 0.022 0.000 2.183 146 F HA -0.249 4.286 4.527 0.014 0.000 0.318 146 F C 1.869 177.646 175.800 -0.038 0.000 0.130 146 F CA 0.600 58.592 58.000 -0.013 0.000 0.912 146 F CB -1.282 37.713 39.000 -0.009 0.000 4.135 146 F HN 0.552 nan 8.300 nan 0.000 0.137 147 M N -0.701 118.964 119.600 0.109 0.000 2.175 147 M HA -0.126 4.362 4.480 0.013 0.000 0.264 147 M C 2.024 178.393 176.300 0.114 0.000 1.063 147 M CA 1.739 56.937 55.300 -0.171 0.000 1.119 147 M CB -1.473 30.567 32.600 -0.934 0.000 1.377 147 M HN 0.537 nan 8.290 nan 0.000 0.415 148 F N 1.824 121.847 119.950 0.121 0.000 2.095 148 F HA -0.266 4.269 4.527 0.013 0.000 0.298 148 F C 2.604 178.486 175.800 0.137 0.000 1.104 148 F CA 2.127 60.267 58.000 0.233 0.000 1.232 148 F CB -0.798 38.318 39.000 0.193 0.000 0.987 148 F HN 0.304 nan 8.300 nan 0.000 0.475 149 Q N 0.393 120.184 119.800 -0.015 0.000 2.096 149 Q HA -0.238 4.110 4.340 0.013 0.000 0.204 149 Q C 2.368 178.287 176.000 -0.134 0.000 0.982 149 Q CA 1.970 57.666 55.803 -0.178 0.000 0.850 149 Q CB -0.209 28.466 28.738 -0.106 0.000 0.901 149 Q HN 0.461 nan 8.270 nan 0.000 0.422 150 R N -0.394 120.084 120.500 -0.037 0.000 2.096 150 R HA -0.109 4.239 4.340 0.013 0.000 0.235 150 R C 2.410 178.714 176.300 0.007 0.000 1.127 150 R CA 1.448 57.542 56.100 -0.010 0.000 0.968 150 R CB -0.311 30.002 30.300 0.022 0.000 0.861 150 R HN 0.148 nan 8.270 nan 0.000 0.440 151 V N 1.728 121.677 119.914 0.057 0.000 2.261 151 V HA -0.239 3.889 4.120 0.013 0.000 0.246 151 V C 2.376 178.432 176.094 -0.063 0.000 1.047 151 V CA 1.740 64.076 62.300 0.060 0.000 1.015 151 V CB -0.496 31.426 31.823 0.164 0.000 0.642 151 V HN 0.279 nan 8.190 nan 0.000 0.446 152 L N -0.347 120.753 121.223 -0.206 0.000 2.042 152 L HA -0.171 4.177 4.340 0.013 0.000 0.210 152 L C 2.519 179.299 176.870 -0.150 0.000 1.076 152 L CA 1.243 55.944 54.840 -0.232 0.000 0.749 152 L CB -0.820 40.991 42.059 -0.413 0.000 0.893 152 L HN 0.216 nan 8.230 nan 0.000 0.432 153 V N -0.773 119.061 119.914 -0.133 0.000 2.332 153 V HA -0.309 3.819 4.120 0.013 0.000 0.248 153 V C 2.748 178.805 176.094 -0.062 0.000 1.055 153 V CA 2.064 64.309 62.300 -0.093 0.000 1.038 153 V CB -0.340 31.435 31.823 -0.079 0.000 0.651 153 V HN 0.463 nan 8.190 nan 0.000 0.450 154 S N -0.473 115.202 115.700 -0.043 0.000 2.368 154 S HA -0.123 4.355 4.470 0.013 0.000 0.225 154 S C 1.930 176.514 174.600 -0.027 0.000 1.030 154 S CA 1.517 59.704 58.200 -0.023 0.000 0.999 154 S CB -0.307 62.894 63.200 0.002 0.000 0.844 154 S HN 0.522 nan 8.310 nan 0.000 0.459 155 L N 0.730 121.932 121.223 -0.035 0.000 2.083 155 L HA -0.096 4.252 4.340 0.013 0.000 0.209 155 L C 2.717 179.564 176.870 -0.038 0.000 1.083 155 L CA 1.555 56.374 54.840 -0.034 0.000 0.752 155 L CB -1.003 41.032 42.059 -0.041 0.000 0.899 155 L HN 0.347 nan 8.230 nan 0.000 0.433 156 T N -0.341 114.179 114.554 -0.056 0.000 2.857 156 T HA -0.049 4.309 4.350 0.013 0.000 0.266 156 T C 1.929 176.603 174.700 -0.044 0.000 1.048 156 T CA 1.165 63.228 62.100 -0.061 0.000 1.139 156 T CB -0.096 68.717 68.868 -0.093 0.000 0.874 156 T HN 0.420 nan 8.240 nan 0.000 0.455 157 A N 0.591 123.388 122.820 -0.039 0.000 2.119 157 A HA 0.466 4.794 4.320 0.013 0.000 0.216 157 A C 1.682 179.255 177.584 -0.018 0.000 1.152 157 A CA 0.841 52.861 52.037 -0.027 0.000 0.708 157 A CB -0.796 18.188 19.000 -0.026 0.000 0.805 157 A HN 0.821 nan 8.150 nan 0.000 0.460 158 G N -1.206 107.584 108.800 -0.018 0.000 2.368 158 G HA2 0.009 3.977 3.960 0.013 0.000 0.290 158 G HA3 0.009 3.977 3.960 0.013 0.000 0.290 158 G C 0.703 175.597 174.900 -0.011 0.000 1.098 158 G CA 0.253 45.346 45.100 -0.011 0.000 1.073 158 G HN 1.266 nan 8.290 nan 0.000 0.511 159 G N -0.504 108.289 108.800 -0.012 0.000 3.279 159 G HA2 0.357 4.325 3.960 0.013 0.000 0.230 159 G HA3 0.357 4.325 3.960 0.013 0.000 0.230 159 G C 0.658 175.551 174.900 -0.011 0.000 1.230 159 G CA 0.397 45.491 45.100 -0.011 0.000 0.891 159 G HN 0.730 nan 8.290 nan 0.000 0.518 160 R N 0.368 120.861 120.500 -0.011 0.000 2.589 160 R HA 0.287 4.635 4.340 0.013 0.000 0.293 160 R C -1.208 175.083 176.300 -0.016 0.000 0.963 160 R CA -0.797 55.295 56.100 -0.013 0.000 0.905 160 R CB 1.056 31.353 30.300 -0.006 0.000 1.144 160 R HN 0.074 nan 8.270 nan 0.000 0.459 161 D N 2.289 122.674 120.400 -0.025 0.000 2.417 161 D HA -0.032 4.616 4.640 0.013 0.000 0.250 161 D C -0.066 176.232 176.300 -0.005 0.000 1.166 161 D CA 0.552 54.539 54.000 -0.021 0.000 0.881 161 D CB 1.165 41.943 40.800 -0.036 0.000 1.164 161 D HN 0.574 nan 8.370 nan 0.000 0.467 162 E N 1.589 121.791 120.200 0.002 0.000 2.474 162 E HA 0.217 4.575 4.350 0.013 0.000 0.195 162 E C 0.919 177.531 176.600 0.020 0.000 1.039 162 E CA -0.339 56.068 56.400 0.011 0.000 0.881 162 E CB 0.777 30.483 29.700 0.010 0.000 0.970 162 E HN 0.552 nan 8.360 nan 0.000 0.486 163 G N 1.313 110.128 108.800 0.024 0.000 2.510 163 G HA2 0.077 4.045 3.960 0.013 0.000 0.280 163 G HA3 0.077 4.045 3.960 0.013 0.000 0.280 163 G C 0.154 175.087 174.900 0.054 0.000 1.386 163 G CA -0.437 44.688 45.100 0.041 0.000 1.047 163 G HN 0.323 nan 8.290 nan 0.000 0.527 164 N N -2.537 116.207 118.700 0.073 0.000 2.377 164 N HA 0.113 4.861 4.740 0.013 0.000 0.259 164 N C -0.776 174.776 175.510 0.070 0.000 1.332 164 N CA -0.595 52.492 53.050 0.063 0.000 0.877 164 N CB 0.286 38.795 38.487 0.037 0.000 1.299 164 N HN 0.391 nan 8.380 nan 0.000 0.501 165 Y N 1.510 121.809 120.300 -0.002 0.000 2.526 165 Y HA 0.230 4.788 4.550 0.013 0.000 0.330 165 Y C -0.460 175.442 175.900 0.004 0.000 1.156 165 Y CA -0.215 57.881 58.100 -0.007 0.000 1.419 165 Y CB 0.658 39.112 38.460 -0.009 0.000 1.250 165 Y HN 0.273 nan 8.280 nan 0.000 0.540 166 L N 7.528 128.489 121.223 -0.436 0.000 2.294 166 L HA 0.345 4.693 4.340 0.013 0.000 0.283 166 L C -1.287 175.392 176.870 -0.318 0.000 1.015 166 L CA -0.338 54.321 54.840 -0.303 0.000 0.831 166 L CB 0.897 42.706 42.059 -0.417 0.000 1.217 166 L HN 0.640 nan 8.230 nan 0.000 0.420 167 D N 3.345 123.747 120.400 0.002 0.000 2.427 167 D HA 0.144 4.792 4.640 0.013 0.000 0.226 167 D C 0.398 176.678 176.300 -0.033 0.000 1.076 167 D CA -0.129 53.899 54.000 0.046 0.000 0.849 167 D CB 1.145 42.079 40.800 0.223 0.000 1.052 167 D HN 0.590 nan 8.370 nan 0.000 0.515 168 D N 2.920 123.266 120.400 -0.090 0.000 2.149 168 D HA -0.174 4.474 4.640 0.013 0.000 0.198 168 D C 1.610 177.879 176.300 -0.051 0.000 0.990 168 D CA 1.000 54.940 54.000 -0.101 0.000 0.839 168 D CB 0.256 41.003 40.800 -0.087 0.000 0.948 168 D HN 0.557 nan 8.370 nan 0.000 0.460 169 A N 0.848 123.660 122.820 -0.013 0.000 1.930 169 A HA -0.119 4.209 4.320 0.013 0.000 0.217 169 A C 2.169 179.769 177.584 0.026 0.000 1.175 169 A CA 0.735 52.775 52.037 0.005 0.000 0.627 169 A CB -0.486 18.523 19.000 0.016 0.000 0.815 169 A HN 0.177 nan 8.150 nan 0.000 0.443 170 L N -0.478 120.783 121.223 0.063 0.000 2.156 170 L HA -0.023 4.325 4.340 0.013 0.000 0.208 170 L C 2.350 179.298 176.870 0.131 0.000 1.095 170 L CA 1.254 56.173 54.840 0.132 0.000 0.770 170 L CB -0.264 41.928 42.059 0.223 0.000 0.914 170 L HN 0.146 nan 8.230 nan 0.000 0.439 171 V N -0.166 119.721 119.914 -0.046 0.000 2.287 171 V HA -0.333 3.795 4.120 0.013 0.000 0.248 171 V C 2.520 178.579 176.094 -0.059 0.000 1.053 171 V CA 2.036 64.199 62.300 -0.229 0.000 1.027 171 V CB -0.617 31.014 31.823 -0.320 0.000 0.646 171 V HN 0.467 nan 8.190 nan 0.000 0.447 172 K N -0.408 119.973 120.400 -0.031 0.000 2.057 172 K HA -0.245 4.083 4.320 0.013 0.000 0.207 172 K C 2.260 178.868 176.600 0.013 0.000 1.049 172 K CA 1.615 57.896 56.287 -0.011 0.000 0.931 172 K CB -0.241 32.247 32.500 -0.019 0.000 0.714 172 K HN 0.322 nan 8.250 nan 0.000 0.440 173 Q N 1.709 121.524 119.800 0.025 0.000 2.084 173 Q HA -0.165 4.183 4.340 0.013 0.000 0.202 173 Q C 1.365 177.395 176.000 0.050 0.000 0.978 173 Q CA 1.766 57.590 55.803 0.036 0.000 0.844 173 Q CB -0.192 28.569 28.738 0.038 0.000 0.898 173 Q HN 0.179 nan 8.270 nan 0.000 0.426 174 D N -0.349 120.093 120.400 0.070 0.000 2.123 174 D HA -0.148 4.500 4.640 0.013 0.000 0.196 174 D C 1.564 177.905 176.300 0.068 0.000 0.992 174 D CA 1.628 55.671 54.000 0.071 0.000 0.833 174 D CB -0.358 40.521 40.800 0.132 0.000 0.954 174 D HN 0.412 nan 8.370 nan 0.000 0.455 175 A N 0.408 123.284 122.820 0.093 0.000 1.898 175 A HA -0.197 4.131 4.320 0.013 0.000 0.216 175 A C 2.145 179.850 177.584 0.201 0.000 1.181 175 A CA 1.719 53.866 52.037 0.183 0.000 0.620 175 A CB -0.582 18.521 19.000 0.172 0.000 0.819 175 A HN 0.154 nan 8.150 nan 0.000 0.442 176 Q N 0.422 120.282 119.800 0.100 0.000 2.050 176 Q HA -0.203 4.145 4.340 0.013 0.000 0.202 176 Q C 1.361 177.444 176.000 0.139 0.000 0.980 176 Q CA 2.241 58.095 55.803 0.085 0.000 0.840 176 Q CB -0.410 28.343 28.738 0.025 0.000 0.898 176 Q HN 0.572 nan 8.270 nan 0.000 0.424 177 D N -0.319 120.131 120.400 0.083 0.000 2.123 177 D HA -0.157 4.491 4.640 0.013 0.000 0.196 177 D C 1.754 178.072 176.300 0.030 0.000 0.992 177 D CA 1.145 55.174 54.000 0.049 0.000 0.833 177 D CB -0.122 40.682 40.800 0.006 0.000 0.954 177 D HN 0.318 nan 8.370 nan 0.000 0.455 178 L N -0.666 120.575 121.223 0.029 0.000 2.240 178 L HA -0.114 4.234 4.340 0.013 0.000 0.211 178 L C 2.248 179.243 176.870 0.208 0.000 1.106 178 L CA 0.464 55.255 54.840 -0.083 0.000 0.793 178 L CB -0.278 41.611 42.059 -0.282 0.000 0.927 178 L HN 0.071 nan 8.230 nan 0.000 0.446 179 Y N 1.359 121.793 120.300 0.223 0.000 2.089 179 Y HA -0.283 4.275 4.550 0.013 0.000 0.282 179 Y C 2.421 178.365 175.900 0.074 0.000 1.139 179 Y CA 1.889 60.093 58.100 0.172 0.000 1.123 179 Y CB -0.069 38.420 38.460 0.048 0.000 0.980 179 Y HN 0.137 nan 8.280 nan 0.000 0.493 180 E N 0.180 120.498 120.200 0.197 0.000 2.160 180 E HA -0.212 4.146 4.350 0.013 0.000 0.195 180 E C 2.199 178.774 176.600 -0.042 0.000 0.991 180 E CA 0.901 57.333 56.400 0.054 0.000 0.810 180 E CB -0.319 29.452 29.700 0.120 0.000 0.742 180 E HN 0.596 nan 8.360 nan 0.000 0.466 181 A N 0.908 123.727 122.820 -0.001 0.000 2.067 181 A HA -0.026 4.302 4.320 0.013 0.000 0.219 181 A C 2.238 179.811 177.584 -0.018 0.000 1.158 181 A CA 1.310 53.349 52.037 0.003 0.000 0.661 181 A CB -0.437 18.580 19.000 0.029 0.000 0.801 181 A HN 0.329 nan 8.150 nan 0.000 0.452 182 G N -1.082 107.687 108.800 -0.052 0.000 3.042 182 G HA2 0.113 4.081 3.960 0.013 0.000 0.212 182 G HA3 0.113 4.081 3.960 0.013 0.000 0.212 182 G C 1.121 175.902 174.900 -0.197 0.000 1.166 182 G CA 0.445 45.506 45.100 -0.065 0.000 0.767 182 G HN 0.612 nan 8.290 nan 0.000 0.546 183 E N -0.065 119.979 120.200 -0.261 0.000 2.047 183 E HA 0.004 4.362 4.350 0.013 0.000 0.191 183 E C 0.601 177.001 176.600 -0.333 0.000 0.987 183 E CA 0.728 56.951 56.400 -0.295 0.000 0.799 183 E CB 0.152 29.700 29.700 -0.254 0.000 0.752 183 E HN 0.109 nan 8.360 nan 0.000 0.449 184 K N -0.017 120.089 120.400 -0.491 0.000 2.281 184 K HA 0.216 4.544 4.320 0.013 0.000 0.242 184 K C 0.810 176.993 176.600 -0.694 0.000 0.971 184 K CA -0.356 55.464 56.287 -0.779 0.000 0.834 184 K CB 1.623 33.144 32.500 -1.631 0.000 1.181 184 K HN 0.024 nan 8.250 nan 0.000 0.435 185 R N 0.987 121.129 120.500 -0.597 0.000 2.120 185 R HA -0.053 4.295 4.340 0.013 0.000 0.234 185 R C 1.029 177.223 176.300 -0.178 0.000 1.123 185 R CA 1.542 57.477 56.100 -0.275 0.000 0.975 185 R CB -0.161 30.082 30.300 -0.095 0.000 0.866 185 R HN 0.748 nan 8.270 nan 0.000 0.446 186 W N -0.063 121.245 121.300 0.013 0.000 3.256 186 W HA 0.380 5.048 4.660 0.013 0.000 0.269 186 W C 0.951 177.485 176.519 0.025 0.000 1.310 186 W CA -0.023 57.330 57.345 0.015 0.000 1.673 186 W CB -0.248 29.217 29.460 0.008 0.000 1.115 186 W HN 0.178 nan 8.180 nan 0.000 0.686 187 G N 1.534 110.210 108.800 -0.207 0.000 3.042 187 G HA2 -0.003 3.965 3.960 0.013 0.000 0.212 187 G HA3 -0.003 3.965 3.960 0.013 0.000 0.212 187 G C 0.384 175.300 174.900 0.026 0.000 1.166 187 G CA -0.105 44.946 45.100 -0.082 0.000 0.767 187 G HN 0.004 nan 8.290 nan 0.000 0.546 188 T N 1.376 115.960 114.554 0.050 0.000 2.905 188 T HA 0.118 4.476 4.350 0.013 0.000 0.299 188 T C -0.446 174.355 174.700 0.169 0.000 1.024 188 T CA 0.352 62.535 62.100 0.139 0.000 1.151 188 T CB 1.383 70.334 68.868 0.139 0.000 0.987 188 T HN 0.071 nan 8.240 nan 0.000 0.535 189 D N 2.454 122.980 120.400 0.210 0.000 2.493 189 D HA 0.157 4.805 4.640 0.013 0.000 0.235 189 D C 1.044 177.519 176.300 0.291 0.000 1.117 189 D CA -0.508 53.603 54.000 0.186 0.000 0.930 189 D CB 0.441 41.310 40.800 0.116 0.000 1.010 189 D HN 0.552 nan 8.370 nan 0.000 0.514 190 E N 0.925 121.291 120.200 0.277 0.000 2.204 190 E HA -0.100 4.258 4.350 0.013 0.000 0.195 190 E C 1.873 178.675 176.600 0.337 0.000 0.990 190 E CA 0.626 57.260 56.400 0.389 0.000 0.821 190 E CB 0.497 30.272 29.700 0.126 0.000 0.750 190 E HN 0.312 nan 8.360 nan 0.000 0.477 191 V N 1.459 121.480 119.914 0.178 0.000 2.490 191 V HA -0.235 3.893 4.120 0.013 0.000 0.250 191 V C 2.245 178.432 176.094 0.154 0.000 1.061 191 V CA 1.454 63.838 62.300 0.139 0.000 1.064 191 V CB -0.374 31.497 31.823 0.080 0.000 0.670 191 V HN 0.093 nan 8.190 nan 0.000 0.461 192 K N 0.258 120.743 120.400 0.141 0.000 2.001 192 K HA -0.095 4.234 4.320 0.013 0.000 0.208 192 K C 1.884 178.519 176.600 0.060 0.000 1.048 192 K CA 1.640 57.959 56.287 0.053 0.000 0.932 192 K CB -0.850 31.633 32.500 -0.027 0.000 0.715 192 K HN 0.379 nan 8.250 nan 0.000 0.437 193 F N 0.629 120.651 119.950 0.119 0.000 2.065 193 F HA -0.255 4.280 4.527 0.013 0.000 0.298 193 F C 2.170 178.042 175.800 0.119 0.000 1.112 193 F CA 1.521 59.584 58.000 0.104 0.000 1.212 193 F CB -0.649 38.419 39.000 0.114 0.000 0.975 193 F HN 0.093 nan 8.300 nan 0.000 0.476 194 L N -0.316 121.155 121.223 0.413 0.000 1.990 194 L HA -0.265 4.083 4.340 0.013 0.000 0.213 194 L C 2.529 179.502 176.870 0.172 0.000 1.072 194 L CA 2.394 57.417 54.840 0.304 0.000 0.755 194 L CB -1.264 40.984 42.059 0.314 0.000 0.889 194 L HN 0.183 nan 8.230 nan 0.000 0.432 195 S N -0.613 115.166 115.700 0.132 0.000 2.356 195 S HA -0.151 4.327 4.470 0.013 0.000 0.223 195 S C 2.048 176.677 174.600 0.048 0.000 1.032 195 S CA 1.477 59.719 58.200 0.070 0.000 1.005 195 S CB -0.442 62.787 63.200 0.049 0.000 0.867 195 S HN 0.442 nan 8.310 nan 0.000 0.449 196 I N 1.821 122.420 120.570 0.048 0.000 2.142 196 I HA -0.099 4.079 4.170 0.013 0.000 0.240 196 I C 2.361 178.516 176.117 0.063 0.000 1.078 196 I CA 1.304 62.625 61.300 0.035 0.000 1.343 196 I CB -1.590 36.420 38.000 0.016 0.000 1.046 196 I HN 0.362 nan 8.210 nan 0.000 0.405 197 L N -0.514 120.777 121.223 0.112 0.000 2.291 197 L HA -0.167 4.181 4.340 0.013 0.000 0.214 197 L C 2.293 179.212 176.870 0.081 0.000 1.120 197 L CA 0.618 55.534 54.840 0.127 0.000 0.799 197 L CB -0.340 41.812 42.059 0.155 0.000 0.925 197 L HN 0.296 nan 8.230 nan 0.000 0.446 198 C N -2.333 117.007 119.300 0.067 0.000 2.865 198 C HA 0.133 4.601 4.460 0.013 0.000 0.280 198 C C 2.630 177.631 174.990 0.017 0.000 1.255 198 C CA 0.084 59.127 59.018 0.042 0.000 1.705 198 C CB 0.175 27.946 27.740 0.051 0.000 2.080 198 C HN 0.390 nan 8.230 nan 0.000 0.591 199 S N -0.389 115.314 115.700 0.007 0.000 2.527 199 S HA 0.152 4.630 4.470 0.013 0.000 0.227 199 S C 0.713 175.281 174.600 -0.054 0.000 1.059 199 S CA 0.023 58.211 58.200 -0.021 0.000 0.919 199 S CB 0.139 63.323 63.200 -0.027 0.000 0.805 199 S HN 0.449 nan 8.310 nan 0.000 0.500 200 R N 3.877 124.334 120.500 -0.071 0.000 2.594 200 R HA 0.187 4.535 4.340 0.013 0.000 0.272 200 R C 0.399 176.661 176.300 -0.062 0.000 1.074 200 R CA -0.122 55.892 56.100 -0.142 0.000 1.105 200 R CB -0.179 30.012 30.300 -0.181 0.000 1.008 200 R HN 0.597 nan 8.270 nan 0.000 0.472 201 N N 1.204 119.872 118.700 -0.052 0.000 2.354 201 N HA -0.002 4.746 4.740 0.013 0.000 0.246 201 N C 0.723 176.251 175.510 0.030 0.000 1.285 201 N CA -0.475 52.578 53.050 0.006 0.000 0.925 201 N CB 1.183 39.685 38.487 0.025 0.000 1.174 201 N HN 0.480 nan 8.380 nan 0.000 0.478 202 R N 0.376 120.892 120.500 0.026 0.000 2.096 202 R HA -0.191 4.157 4.340 0.013 0.000 0.235 202 R C 1.604 177.915 176.300 0.017 0.000 1.127 202 R CA 1.473 57.582 56.100 0.015 0.000 0.968 202 R CB -0.362 29.954 30.300 0.026 0.000 0.861 202 R HN 0.671 nan 8.270 nan 0.000 0.440 203 N N 0.518 119.253 118.700 0.058 0.000 2.084 203 N HA -0.242 4.506 4.740 0.013 0.000 0.190 203 N C 1.839 177.444 175.510 0.158 0.000 1.030 203 N CA 1.700 54.817 53.050 0.111 0.000 0.849 203 N CB -0.540 37.997 38.487 0.084 0.000 1.012 203 N HN 0.352 nan 8.380 nan 0.000 0.423 204 H N 0.609 119.675 119.070 -0.007 0.000 2.319 204 H HA -0.075 4.489 4.556 0.013 0.000 0.299 204 H C 2.090 177.357 175.328 -0.103 0.000 1.092 204 H CA 1.557 57.580 56.048 -0.042 0.000 1.302 204 H CB -0.317 29.420 29.762 -0.042 0.000 1.373 204 H HN 0.231 nan 8.280 nan 0.000 0.497 205 L N 0.272 121.476 121.223 -0.032 0.000 2.056 205 L HA -0.184 4.164 4.340 0.013 0.000 0.207 205 L C 2.975 179.302 176.870 -0.905 0.000 1.078 205 L CA 0.692 55.278 54.840 -0.424 0.000 0.749 205 L CB -0.351 41.476 42.059 -0.387 0.000 0.901 205 L HN 0.235 nan 8.230 nan 0.000 0.433 206 L N -1.184 119.739 121.223 -0.500 0.000 2.127 206 L HA -0.264 4.084 4.340 0.013 0.000 0.211 206 L C 2.622 179.304 176.870 -0.313 0.000 1.089 206 L CA 1.140 55.761 54.840 -0.366 0.000 0.757 206 L CB -0.867 41.099 42.059 -0.154 0.000 0.899 206 L HN 0.405 nan 8.230 nan 0.000 0.434 207 H N -1.047 117.871 119.070 -0.252 0.000 2.428 207 H HA -0.061 4.503 4.556 0.013 0.000 0.296 207 H C 2.438 177.653 175.328 -0.189 0.000 1.062 207 H CA 1.314 57.246 56.048 -0.193 0.000 1.350 207 H CB 0.244 29.875 29.762 -0.218 0.000 1.403 207 H HN 0.161 nan 8.280 nan 0.000 0.533 208 V N 1.274 121.079 119.914 -0.183 0.000 2.343 208 V HA -0.247 3.881 4.120 0.013 0.000 0.247 208 V C 2.248 178.410 176.094 0.113 0.000 1.051 208 V CA 1.492 63.739 62.300 -0.088 0.000 1.036 208 V CB -0.677 31.082 31.823 -0.107 0.000 0.654 208 V HN 0.197 nan 8.190 nan 0.000 0.451 209 F N 0.742 120.721 119.950 0.049 0.000 2.126 209 F HA -0.153 4.381 4.527 0.012 0.000 0.299 209 F C 2.335 178.184 175.800 0.082 0.000 1.096 209 F CA 1.214 59.255 58.000 0.069 0.000 1.255 209 F CB -1.365 37.650 39.000 0.026 0.000 0.997 209 F HN 0.252 nan 8.300 nan 0.000 0.479 210 D N -0.005 120.509 120.400 0.190 0.000 2.097 210 D HA -0.183 4.465 4.640 0.013 0.000 0.195 210 D C 2.187 178.538 176.300 0.086 0.000 0.989 210 D CA 1.492 55.547 54.000 0.093 0.000 0.827 210 D CB -0.439 40.358 40.800 -0.005 0.000 0.966 210 D HN 0.277 nan 8.370 nan 0.000 0.456 211 E N -0.248 120.001 120.200 0.083 0.000 2.072 211 E HA -0.194 4.164 4.350 0.013 0.000 0.191 211 E C 2.069 178.719 176.600 0.084 0.000 0.985 211 E CA 0.799 57.233 56.400 0.057 0.000 0.801 211 E CB -0.484 29.238 29.700 0.036 0.000 0.750 211 E HN 0.420 nan 8.360 nan 0.000 0.452 212 Y N 0.732 121.070 120.300 0.064 0.000 2.165 212 Y HA -0.270 4.289 4.550 0.014 0.000 0.286 212 Y C 2.107 178.053 175.900 0.077 0.000 1.155 212 Y CA 2.270 60.422 58.100 0.087 0.000 1.164 212 Y CB -0.127 38.418 38.460 0.141 0.000 0.978 212 Y HN 0.000 nan 8.280 nan 0.000 0.513 213 K N 0.898 121.362 120.400 0.106 0.000 2.057 213 K HA -0.201 4.127 4.320 0.013 0.000 0.207 213 K C 2.329 178.887 176.600 -0.071 0.000 1.049 213 K CA 1.745 58.039 56.287 0.010 0.000 0.931 213 K CB -0.480 32.062 32.500 0.071 0.000 0.714 213 K HN 0.305 nan 8.250 nan 0.000 0.440 214 R N 0.658 121.128 120.500 -0.049 0.000 2.083 214 R HA -0.098 4.250 4.340 0.013 0.000 0.237 214 R C 2.290 178.519 176.300 -0.118 0.000 1.137 214 R CA 2.026 58.087 56.100 -0.066 0.000 0.951 214 R CB -0.422 29.849 30.300 -0.047 0.000 0.851 214 R HN 0.531 nan 8.270 nan 0.000 0.434 215 I N -1.709 118.755 120.570 -0.178 0.000 3.030 215 I HA 0.029 4.207 4.170 0.013 0.000 0.270 215 I C 1.653 177.613 176.117 -0.262 0.000 1.211 215 I CA 1.206 62.347 61.300 -0.266 0.000 1.479 215 I CB 0.100 37.885 38.000 -0.357 0.000 1.105 215 I HN 0.079 nan 8.210 nan 0.000 0.447 216 S N -0.701 114.850 115.700 -0.249 0.000 2.505 216 S HA 0.100 4.578 4.470 0.013 0.000 0.216 216 S C 1.115 175.668 174.600 -0.078 0.000 1.018 216 S CA -0.148 57.994 58.200 -0.096 0.000 0.911 216 S CB 0.136 63.088 63.200 -0.413 0.000 0.818 216 S HN 0.521 nan 8.310 nan 0.000 0.497 217 Q N -0.100 119.639 119.800 -0.103 0.000 2.416 217 Q HA -0.117 4.231 4.340 0.013 0.000 0.235 217 Q C -0.836 175.146 176.000 -0.030 0.000 0.773 217 Q CA 1.267 57.040 55.803 -0.050 0.000 1.286 217 Q CB -1.576 27.147 28.738 -0.024 0.000 1.556 217 Q HN 0.612 nan 8.270 nan 0.000 0.650 218 K N 0.901 121.276 120.400 -0.043 0.000 2.259 218 K HA 0.417 4.745 4.320 0.013 0.000 0.249 218 K C -0.481 176.202 176.600 0.138 0.000 0.942 218 K CA -0.775 55.541 56.287 0.047 0.000 0.816 218 K CB 1.638 34.197 32.500 0.100 0.000 1.155 218 K HN -0.023 nan 8.250 nan 0.000 0.428 219 D N 1.344 121.818 120.400 0.123 0.000 2.414 219 D HA 0.015 4.663 4.640 0.013 0.000 0.242 219 D C 1.314 177.732 176.300 0.197 0.000 1.129 219 D CA 0.047 54.127 54.000 0.135 0.000 0.885 219 D CB 0.706 41.522 40.800 0.028 0.000 1.198 219 D HN 0.494 nan 8.370 nan 0.000 0.437 220 I N 2.285 122.941 120.570 0.142 0.000 2.315 220 I HA -0.279 3.899 4.170 0.013 0.000 0.251 220 I C 1.543 177.587 176.117 -0.122 0.000 1.125 220 I CA 1.513 62.749 61.300 -0.106 0.000 1.392 220 I CB 0.079 37.910 38.000 -0.283 0.000 1.065 220 I HN 0.563 nan 8.210 nan 0.000 0.424 221 E N 0.104 120.221 120.200 -0.137 0.000 2.106 221 E HA -0.263 4.095 4.350 0.013 0.000 0.192 221 E C 2.172 178.722 176.600 -0.083 0.000 0.984 221 E CA 1.190 57.507 56.400 -0.138 0.000 0.806 221 E CB -0.046 29.571 29.700 -0.138 0.000 0.750 221 E HN 0.594 nan 8.360 nan 0.000 0.458 222 Q N -0.151 119.634 119.800 -0.026 0.000 2.050 222 Q HA -0.121 4.227 4.340 0.013 0.000 0.202 222 Q C 2.276 178.276 176.000 0.001 0.000 0.980 222 Q CA 1.566 57.367 55.803 -0.005 0.000 0.840 222 Q CB 0.008 28.765 28.738 0.031 0.000 0.898 222 Q HN 0.156 nan 8.270 nan 0.000 0.424 223 S N 0.717 116.448 115.700 0.052 0.000 2.387 223 S HA -0.075 4.403 4.470 0.013 0.000 0.226 223 S C 1.949 176.511 174.600 -0.064 0.000 1.026 223 S CA 0.719 58.958 58.200 0.064 0.000 0.972 223 S CB -0.153 63.180 63.200 0.221 0.000 0.814 223 S HN 0.263 nan 8.310 nan 0.000 0.477 224 I N 1.632 122.106 120.570 -0.160 0.000 2.208 224 I HA -0.263 3.915 4.170 0.013 0.000 0.245 224 I C 2.357 178.328 176.117 -0.244 0.000 1.097 224 I CA 1.336 62.428 61.300 -0.346 0.000 1.363 224 I CB -0.236 37.553 38.000 -0.352 0.000 1.051 224 I HN 0.229 nan 8.210 nan 0.000 0.413 225 K N 0.301 120.611 120.400 -0.150 0.000 2.097 225 K HA -0.123 4.205 4.320 0.013 0.000 0.205 225 K C 2.251 178.801 176.600 -0.083 0.000 1.050 225 K CA 1.748 57.969 56.287 -0.109 0.000 0.938 225 K CB -0.189 32.265 32.500 -0.077 0.000 0.718 225 K HN 0.404 nan 8.250 nan 0.000 0.442 226 S N 0.663 116.323 115.700 -0.067 0.000 2.436 226 S HA -0.053 4.425 4.470 0.013 0.000 0.228 226 S C 1.608 176.177 174.600 -0.051 0.000 1.014 226 S CA 0.732 58.905 58.200 -0.046 0.000 0.950 226 S CB 0.057 63.241 63.200 -0.026 0.000 0.784 226 S HN 0.268 nan 8.310 nan 0.000 0.504 227 E N 0.983 121.136 120.200 -0.078 0.000 2.431 227 E HA 0.131 4.489 4.350 0.013 0.000 0.200 227 E C 0.463 177.021 176.600 -0.071 0.000 0.995 227 E CA 0.712 57.073 56.400 -0.065 0.000 0.915 227 E CB 0.861 30.532 29.700 -0.049 0.000 0.930 227 E HN 0.753 nan 8.360 nan 0.000 0.496 228 T N -1.467 113.018 114.554 -0.114 0.000 2.887 228 T HA 0.635 4.993 4.350 0.013 0.000 0.292 228 T C -0.141 174.535 174.700 -0.040 0.000 1.087 228 T CA -0.736 61.335 62.100 -0.049 0.000 1.009 228 T CB 2.057 70.865 68.868 -0.100 0.000 1.203 228 T HN 0.014 nan 8.240 nan 0.000 0.518 229 S N -0.950 114.761 115.700 0.019 0.000 2.705 229 S HA 0.904 5.382 4.470 0.013 0.000 0.280 229 S C 0.616 175.220 174.600 0.007 0.000 1.174 229 S CA -0.146 58.048 58.200 -0.009 0.000 0.823 229 S CB 0.931 64.123 63.200 -0.013 0.000 1.162 229 S HN 2.499 nan 8.310 nan 0.000 0.487 230 G N 1.217 109.999 108.800 -0.031 0.000 2.569 230 G HA2 -0.226 3.742 3.960 0.013 0.000 0.259 230 G HA3 -0.226 3.742 3.960 0.013 0.000 0.259 230 G C 0.764 175.598 174.900 -0.110 0.000 1.263 230 G CA 0.235 45.300 45.100 -0.060 0.000 0.928 230 G HN 1.459 nan 8.290 nan 0.000 0.572 231 S N -0.556 115.007 115.700 -0.229 0.000 2.428 231 S HA 0.044 4.522 4.470 0.013 0.000 0.230 231 S C 1.896 176.356 174.600 -0.234 0.000 1.014 231 S CA 1.867 59.763 58.200 -0.507 0.000 0.957 231 S CB -0.262 62.183 63.200 -1.259 0.000 0.784 231 S HN 0.668 nan 8.310 nan 0.000 0.499 232 F N 2.752 122.632 119.950 -0.116 0.000 2.075 232 F HA -0.116 4.419 4.527 0.013 0.000 0.297 232 F C 2.314 178.117 175.800 0.006 0.000 1.113 232 F CA 1.860 59.912 58.000 0.086 0.000 1.218 232 F CB -0.650 38.398 39.000 0.081 0.000 0.984 232 F HN 0.228 nan 8.300 nan 0.000 0.472 233 E N 0.043 120.144 120.200 -0.165 0.000 2.049 233 E HA -0.279 4.079 4.350 0.013 0.000 0.198 233 E C 1.871 178.345 176.600 -0.211 0.000 1.007 233 E CA 1.917 58.155 56.400 -0.271 0.000 0.809 233 E CB -0.327 29.284 29.700 -0.148 0.000 0.749 233 E HN 0.420 nan 8.360 nan 0.000 0.450 234 D N 0.178 120.505 120.400 -0.123 0.000 2.149 234 D HA -0.169 4.480 4.640 0.013 0.000 0.198 234 D C 1.795 178.073 176.300 -0.036 0.000 0.990 234 D CA 1.355 55.315 54.000 -0.067 0.000 0.839 234 D CB -0.313 40.457 40.800 -0.051 0.000 0.948 234 D HN 0.336 nan 8.370 nan 0.000 0.460 235 A N 0.759 123.574 122.820 -0.007 0.000 1.873 235 A HA -0.073 4.255 4.320 0.013 0.000 0.215 235 A C 2.426 179.958 177.584 -0.087 0.000 1.186 235 A CA 0.711 52.779 52.037 0.051 0.000 0.616 235 A CB -0.712 18.432 19.000 0.240 0.000 0.823 235 A HN 0.176 nan 8.150 nan 0.000 0.442 236 L N -0.932 120.150 121.223 -0.234 0.000 2.046 236 L HA -0.171 4.178 4.340 0.013 0.000 0.208 236 L C 2.430 179.188 176.870 -0.187 0.000 1.077 236 L CA 0.639 55.326 54.840 -0.254 0.000 0.747 236 L CB -0.608 41.183 42.059 -0.447 0.000 0.896 236 L HN 0.266 nan 8.230 nan 0.000 0.432 237 L N 0.150 121.264 121.223 -0.181 0.000 2.083 237 L HA -0.149 4.199 4.340 0.013 0.000 0.209 237 L C 2.769 179.573 176.870 -0.111 0.000 1.083 237 L CA 2.045 56.802 54.840 -0.139 0.000 0.752 237 L CB -1.343 40.655 42.059 -0.101 0.000 0.899 237 L HN 0.181 nan 8.230 nan 0.000 0.433 238 A N -0.808 121.949 122.820 -0.104 0.000 1.930 238 A HA -0.141 4.187 4.320 0.013 0.000 0.217 238 A C 2.314 179.695 177.584 -0.338 0.000 1.175 238 A CA 1.429 53.316 52.037 -0.251 0.000 0.627 238 A CB -0.571 18.294 19.000 -0.224 0.000 0.815 238 A HN 0.383 nan 8.150 nan 0.000 0.443 239 I N -0.517 119.940 120.570 -0.189 0.000 2.226 239 I HA -0.204 3.974 4.170 0.013 0.000 0.245 239 I C 2.319 178.395 176.117 -0.069 0.000 1.100 239 I CA 1.007 62.234 61.300 -0.122 0.000 1.374 239 I CB -0.271 37.702 38.000 -0.044 0.000 1.057 239 I HN 0.148 nan 8.210 nan 0.000 0.413 240 V N 0.909 120.770 119.914 -0.088 0.000 2.295 240 V HA -0.284 3.844 4.120 0.013 0.000 0.246 240 V C 2.391 178.416 176.094 -0.115 0.000 1.049 240 V CA 1.891 64.114 62.300 -0.128 0.000 1.024 240 V CB -0.658 30.950 31.823 -0.359 0.000 0.648 240 V HN 0.381 nan 8.190 nan 0.000 0.447 241 K N -0.891 119.430 120.400 -0.133 0.000 2.097 241 K HA -0.149 4.179 4.320 0.013 0.000 0.205 241 K C 2.158 178.710 176.600 -0.080 0.000 1.050 241 K CA 1.643 57.885 56.287 -0.076 0.000 0.938 241 K CB -0.439 32.075 32.500 0.024 0.000 0.718 241 K HN 0.425 nan 8.250 nan 0.000 0.442 242 C N 0.672 119.852 119.300 -0.200 0.000 2.446 242 C HA 0.034 4.503 4.460 0.013 0.000 0.279 242 C C 2.514 177.481 174.990 -0.039 0.000 1.366 242 C CA 0.353 59.260 59.018 -0.185 0.000 1.763 242 C CB -0.479 27.063 27.740 -0.330 0.000 1.929 242 C HN 0.461 nan 8.230 nan 0.000 0.509 243 M N 0.314 119.923 119.600 0.016 0.000 2.156 243 M HA -0.055 4.433 4.480 0.013 0.000 0.264 243 M C 2.311 178.679 176.300 0.112 0.000 1.067 243 M CA 1.553 56.911 55.300 0.097 0.000 1.131 243 M CB -1.001 31.730 32.600 0.219 0.000 1.368 243 M HN 0.418 nan 8.290 nan 0.000 0.416 244 R N -0.257 120.308 120.500 0.109 0.000 2.080 244 R HA 0.028 4.376 4.340 0.013 0.000 0.222 244 R C 0.536 176.869 176.300 0.055 0.000 1.107 244 R CA 0.714 56.871 56.100 0.096 0.000 0.980 244 R CB 0.069 30.404 30.300 0.058 0.000 0.879 244 R HN 0.237 nan 8.270 nan 0.000 0.439 245 N N 0.343 119.069 118.700 0.043 0.000 2.969 245 N HA 0.029 4.777 4.740 0.013 0.000 0.230 245 N C -0.288 175.266 175.510 0.073 0.000 1.397 245 N CA -0.043 53.037 53.050 0.050 0.000 0.762 245 N CB 0.934 39.440 38.487 0.031 0.000 1.495 245 N HN -0.095 nan 8.380 nan 0.000 0.583 246 K N 1.955 122.409 120.400 0.090 0.000 2.057 246 K HA 0.028 4.356 4.320 0.013 0.000 0.207 246 K C -1.067 175.677 176.600 0.241 0.000 1.049 246 K CA 1.413 57.777 56.287 0.127 0.000 0.931 246 K CB -0.160 32.436 32.500 0.161 0.000 0.714 246 K HN 0.283 nan 8.250 nan 0.000 0.440 247 P HA -0.164 nan 4.420 nan 0.000 0.216 247 P C 0.772 178.202 177.300 0.216 0.000 1.150 247 P CA 1.823 65.086 63.100 0.272 0.000 0.843 247 P CB -0.009 31.794 31.700 0.171 0.000 0.787 248 A N -1.657 121.240 122.820 0.128 0.000 1.969 248 A HA -0.215 4.113 4.320 0.013 0.000 0.218 248 A C 2.217 179.841 177.584 0.066 0.000 1.169 248 A CA 1.190 53.267 52.037 0.066 0.000 0.635 248 A CB -1.836 17.165 19.000 0.001 0.000 0.810 248 A HN 0.155 nan 8.150 nan 0.000 0.445 249 Y N -0.307 119.958 120.300 -0.058 0.000 2.128 249 Y HA -0.247 4.310 4.550 0.012 0.000 0.284 249 Y C 1.816 177.635 175.900 -0.135 0.000 1.154 249 Y CA 1.997 60.000 58.100 -0.163 0.000 1.149 249 Y CB -0.522 37.736 38.460 -0.337 0.000 0.976 249 Y HN 0.279 nan 8.280 nan 0.000 0.505 250 F N -0.161 119.792 119.950 0.005 0.000 2.234 250 F HA -0.042 4.495 4.527 0.017 0.000 0.299 250 F C 2.578 178.381 175.800 0.003 0.000 1.087 250 F CA 1.047 59.013 58.000 -0.056 0.000 1.340 250 F CB -1.185 37.865 39.000 0.084 0.000 1.031 250 F HN 0.157 nan 8.300 nan 0.000 0.500 251 A N -0.276 122.694 122.820 0.249 0.000 1.902 251 A HA -0.242 4.086 4.320 0.013 0.000 0.217 251 A C 2.211 179.985 177.584 0.316 0.000 1.181 251 A CA 1.872 54.119 52.037 0.350 0.000 0.623 251 A CB -0.851 18.333 19.000 0.307 0.000 0.818 251 A HN 0.435 nan 8.150 nan 0.000 0.443 252 E N -0.642 119.633 120.200 0.125 0.000 2.072 252 E HA -0.210 4.148 4.350 0.013 0.000 0.191 252 E C 2.203 178.824 176.600 0.035 0.000 0.985 252 E CA 0.737 57.195 56.400 0.097 0.000 0.801 252 E CB -0.071 29.617 29.700 -0.020 0.000 0.750 252 E HN 0.354 nan 8.360 nan 0.000 0.452 253 R N 0.352 120.781 120.500 -0.119 0.000 2.091 253 R HA -0.138 4.210 4.340 0.013 0.000 0.238 253 R C 2.520 178.861 176.300 0.068 0.000 1.136 253 R CA 0.944 56.998 56.100 -0.077 0.000 0.959 253 R CB -0.788 29.434 30.300 -0.131 0.000 0.856 253 R HN 0.335 nan 8.270 nan 0.000 0.437 254 L N -0.794 120.514 121.223 0.143 0.000 2.017 254 L HA -0.212 4.136 4.340 0.013 0.000 0.208 254 L C 2.460 179.441 176.870 0.185 0.000 1.073 254 L CA 1.392 56.329 54.840 0.161 0.000 0.745 254 L CB -0.657 41.506 42.059 0.174 0.000 0.894 254 L HN 0.110 nan 8.230 nan 0.000 0.432 255 Y N 1.147 121.495 120.300 0.080 0.000 2.081 255 Y HA -0.318 4.240 4.550 0.013 0.000 0.280 255 Y C 2.501 178.356 175.900 -0.074 0.000 1.163 255 Y CA 1.789 59.780 58.100 -0.181 0.000 1.135 255 Y CB -0.084 37.889 38.460 -0.811 0.000 0.970 255 Y HN 0.000 nan 8.280 nan 0.000 0.498 256 K N -0.310 120.137 120.400 0.079 0.000 2.288 256 K HA -0.101 4.227 4.320 0.013 0.000 0.201 256 K C 2.209 178.798 176.600 -0.019 0.000 1.048 256 K CA 1.173 57.465 56.287 0.010 0.000 0.956 256 K CB -0.210 32.335 32.500 0.074 0.000 0.746 256 K HN 0.444 nan 8.250 nan 0.000 0.461 257 S N -0.010 115.701 115.700 0.018 0.000 2.489 257 S HA -0.020 4.458 4.470 0.013 0.000 0.228 257 S C 1.793 176.405 174.600 0.020 0.000 0.995 257 S CA 0.702 58.920 58.200 0.029 0.000 0.934 257 S CB 0.032 63.267 63.200 0.059 0.000 0.771 257 S HN 0.192 nan 8.310 nan 0.000 0.522 258 M N -0.343 119.264 119.600 0.011 0.000 2.669 258 M HA 0.359 4.847 4.480 0.013 0.000 0.248 258 M C 0.446 176.713 176.300 -0.056 0.000 1.382 258 M CA -0.059 55.258 55.300 0.029 0.000 1.158 258 M CB 0.318 33.030 32.600 0.187 0.000 1.371 258 M HN 0.044 nan 8.290 nan 0.000 0.540 259 K N 1.748 122.050 120.400 -0.163 0.000 2.401 259 K HA 0.407 4.735 4.320 0.013 0.000 0.278 259 K C 0.304 176.796 176.600 -0.180 0.000 1.018 259 K CA 1.237 57.358 56.287 -0.277 0.000 0.981 259 K CB 0.123 32.178 32.500 -0.741 0.000 0.933 259 K HN 0.344 nan 8.250 nan 0.000 0.477 260 G N 2.066 110.781 108.800 -0.141 0.000 2.660 260 G HA2 -0.240 3.728 3.960 0.013 0.000 0.215 260 G HA3 -0.240 3.728 3.960 0.013 0.000 0.215 260 G C -1.341 173.518 174.900 -0.069 0.000 1.345 260 G CA -0.389 44.659 45.100 -0.086 0.000 0.877 260 G HN 0.730 nan 8.290 nan 0.000 0.549 261 L N 2.061 123.256 121.223 -0.046 0.000 2.500 261 L HA 0.539 4.887 4.340 0.013 0.000 0.272 261 L C 1.336 178.189 176.870 -0.028 0.000 1.149 261 L CA 2.489 57.308 54.840 -0.034 0.000 0.897 261 L CB -0.050 41.994 42.059 -0.024 0.000 1.178 261 L HN 2.750 nan 8.230 nan 0.000 0.473 262 G N 3.292 112.077 108.800 -0.025 0.000 2.795 262 G HA2 -0.117 3.851 3.960 0.013 0.000 0.664 262 G HA3 -0.117 3.851 3.960 0.013 0.000 0.664 262 G C -0.490 174.404 174.900 -0.010 0.000 1.381 262 G CA -0.417 44.675 45.100 -0.013 0.000 0.853 262 G HN 0.826 nan 8.290 nan 0.000 0.545 263 T N 0.486 115.045 114.554 0.008 0.000 2.921 263 T HA 0.496 4.854 4.350 0.013 0.000 0.297 263 T C -0.940 173.783 174.700 0.038 0.000 1.013 263 T CA -0.204 61.911 62.100 0.026 0.000 0.990 263 T CB 1.830 70.726 68.868 0.047 0.000 1.023 263 T HN 0.753 nan 8.240 nan 0.000 0.447 264 D N 2.161 122.586 120.400 0.043 0.000 2.522 264 D HA 0.157 4.805 4.640 0.013 0.000 0.218 264 D C 0.727 177.072 176.300 0.076 0.000 1.149 264 D CA -0.394 53.635 54.000 0.048 0.000 0.981 264 D CB 0.299 41.124 40.800 0.042 0.000 1.041 264 D HN 0.382 nan 8.370 nan 0.000 0.518 265 D N 0.845 121.296 120.400 0.086 0.000 2.219 265 D HA -0.162 4.486 4.640 0.013 0.000 0.205 265 D C 1.860 178.228 176.300 0.114 0.000 0.970 265 D CA 0.843 54.925 54.000 0.137 0.000 0.851 265 D CB 0.290 41.153 40.800 0.105 0.000 0.943 265 D HN 0.484 nan 8.370 nan 0.000 0.488 266 S N 0.146 115.889 115.700 0.072 0.000 2.383 266 S HA -0.121 4.357 4.470 0.013 0.000 0.227 266 S C 2.071 176.726 174.600 0.091 0.000 1.026 266 S CA 1.237 59.478 58.200 0.069 0.000 0.981 266 S CB -0.469 62.758 63.200 0.045 0.000 0.818 266 S HN 0.058 nan 8.310 nan 0.000 0.472 267 T N 2.603 117.210 114.554 0.089 0.000 2.812 267 T HA 0.127 4.485 4.350 0.013 0.000 0.264 267 T C 1.665 176.433 174.700 0.114 0.000 1.042 267 T CA 1.057 63.217 62.100 0.100 0.000 1.140 267 T CB -0.562 68.357 68.868 0.086 0.000 0.870 267 T HN 0.283 nan 8.240 nan 0.000 0.445 268 L N 1.414 122.704 121.223 0.112 0.000 1.990 268 L HA -0.068 4.280 4.340 0.013 0.000 0.213 268 L C 2.106 179.050 176.870 0.123 0.000 1.072 268 L CA 1.691 56.597 54.840 0.110 0.000 0.755 268 L CB -0.804 41.327 42.059 0.120 0.000 0.889 268 L HN 0.273 nan 8.230 nan 0.000 0.432 269 I N -0.827 119.844 120.570 0.168 0.000 2.142 269 I HA -0.315 3.863 4.170 0.013 0.000 0.240 269 I C 2.767 178.988 176.117 0.174 0.000 1.078 269 I CA 1.695 63.104 61.300 0.182 0.000 1.343 269 I CB -0.414 37.703 38.000 0.195 0.000 1.046 269 I HN 0.312 nan 8.210 nan 0.000 0.405 270 R N 0.760 121.376 120.500 0.194 0.000 2.091 270 R HA -0.163 4.185 4.340 0.013 0.000 0.238 270 R C 2.251 178.663 176.300 0.187 0.000 1.136 270 R CA 1.739 57.989 56.100 0.250 0.000 0.959 270 R CB -0.217 30.172 30.300 0.148 0.000 0.856 270 R HN 0.173 nan 8.270 nan 0.000 0.437 271 V N 1.011 121.000 119.914 0.125 0.000 2.358 271 V HA -0.256 3.872 4.120 0.013 0.000 0.246 271 V C 2.475 178.556 176.094 -0.022 0.000 1.047 271 V CA 1.527 63.853 62.300 0.044 0.000 1.035 271 V CB -0.313 31.575 31.823 0.110 0.000 0.658 271 V HN 0.361 nan 8.190 nan 0.000 0.452 272 M N -0.716 118.894 119.600 0.017 0.000 2.132 272 M HA -0.096 4.392 4.480 0.013 0.000 0.263 272 M C 2.265 178.547 176.300 -0.031 0.000 1.065 272 M CA 1.523 56.812 55.300 -0.018 0.000 1.122 272 M CB -1.080 31.516 32.600 -0.008 0.000 1.365 272 M HN 0.260 nan 8.290 nan 0.000 0.411 273 V N 0.727 120.638 119.914 -0.004 0.000 2.307 273 V HA -0.220 3.909 4.120 0.013 0.000 0.245 273 V C 2.583 178.638 176.094 -0.064 0.000 1.045 273 V CA 2.118 64.374 62.300 -0.073 0.000 1.024 273 V CB -0.925 30.800 31.823 -0.163 0.000 0.651 273 V HN 0.596 nan 8.190 nan 0.000 0.449 274 S N -0.058 115.661 115.700 0.031 0.000 2.453 274 S HA -0.073 4.405 4.470 0.013 0.000 0.231 274 S C 1.790 176.340 174.600 -0.083 0.000 1.005 274 S CA 0.561 58.787 58.200 0.043 0.000 0.949 274 S CB -0.135 63.148 63.200 0.138 0.000 0.774 274 S HN 0.481 nan 8.310 nan 0.000 0.510 275 R N 0.602 121.005 120.500 -0.160 0.000 2.365 275 R HA 0.490 4.838 4.340 0.013 0.000 0.223 275 R C 2.137 178.366 176.300 -0.119 0.000 0.899 275 R CA 0.674 56.645 56.100 -0.214 0.000 1.059 275 R CB -1.136 28.915 30.300 -0.415 0.000 1.086 275 R HN 0.493 nan 8.270 nan 0.000 0.522 276 A N 1.554 124.321 122.820 -0.088 0.000 1.940 276 A HA -0.156 4.172 4.320 0.013 0.000 0.219 276 A C 1.593 179.147 177.584 -0.051 0.000 1.176 276 A CA 1.342 53.342 52.037 -0.063 0.000 0.631 276 A CB -0.162 18.802 19.000 -0.059 0.000 0.814 276 A HN 0.290 nan 8.150 nan 0.000 0.446 277 E N -1.272 118.897 120.200 -0.052 0.000 2.479 277 E HA 0.214 4.572 4.350 0.013 0.000 0.193 277 E C 0.995 177.579 176.600 -0.027 0.000 1.049 277 E CA -0.004 56.373 56.400 -0.039 0.000 0.870 277 E CB 0.112 29.787 29.700 -0.042 0.000 0.944 277 E HN 0.731 nan 8.360 nan 0.000 0.492 278 I N 0.474 121.026 120.570 -0.031 0.000 3.534 278 I HA -0.018 4.160 4.170 0.013 0.000 0.251 278 I C 0.602 176.720 176.117 0.001 0.000 1.136 278 I CA 0.302 61.595 61.300 -0.012 0.000 1.475 278 I CB 0.534 38.524 38.000 -0.016 0.000 1.526 278 I HN -0.025 nan 8.210 nan 0.000 0.454 279 D N -0.508 119.887 120.400 -0.007 0.000 2.712 279 D HA 0.061 4.709 4.640 0.013 0.000 0.300 279 D C 1.234 177.546 176.300 0.021 0.000 1.521 279 D CA -0.209 53.806 54.000 0.024 0.000 0.790 279 D CB -0.098 40.743 40.800 0.067 0.000 1.155 279 D HN 0.038 nan 8.370 nan 0.000 0.456 280 M N 0.316 119.912 119.600 -0.006 0.000 2.149 280 M HA -0.020 4.468 4.480 0.013 0.000 0.261 280 M C 1.181 177.493 176.300 0.020 0.000 1.064 280 M CA 1.262 56.560 55.300 -0.003 0.000 1.102 280 M CB -0.306 32.282 32.600 -0.021 0.000 1.369 280 M HN 0.157 nan 8.290 nan 0.000 0.408 281 L N 0.241 121.476 121.223 0.020 0.000 2.046 281 L HA -0.214 4.134 4.340 0.013 0.000 0.208 281 L C 1.982 178.876 176.870 0.041 0.000 1.077 281 L CA 1.904 56.759 54.840 0.026 0.000 0.747 281 L CB -1.279 40.791 42.059 0.019 0.000 0.896 281 L HN 0.392 nan 8.230 nan 0.000 0.432 282 D N -0.802 119.627 120.400 0.049 0.000 2.117 282 D HA -0.157 4.491 4.640 0.013 0.000 0.198 282 D C 2.349 178.703 176.300 0.090 0.000 0.982 282 D CA 1.216 55.255 54.000 0.065 0.000 0.828 282 D CB 0.166 41.008 40.800 0.071 0.000 0.967 282 D HN 0.349 nan 8.370 nan 0.000 0.464 283 I N 1.060 121.691 120.570 0.102 0.000 2.179 283 I HA -0.255 3.923 4.170 0.013 0.000 0.242 283 I C 2.666 178.872 176.117 0.148 0.000 1.088 283 I CA 1.053 62.439 61.300 0.143 0.000 1.357 283 I CB -0.151 37.930 38.000 0.136 0.000 1.051 283 I HN -0.122 nan 8.210 nan 0.000 0.409 284 R N 0.625 121.183 120.500 0.096 0.000 2.083 284 R HA -0.168 4.181 4.340 0.013 0.000 0.237 284 R C 2.458 178.838 176.300 0.132 0.000 1.137 284 R CA 1.677 57.833 56.100 0.093 0.000 0.951 284 R CB -0.485 29.843 30.300 0.048 0.000 0.851 284 R HN 0.390 nan 8.270 nan 0.000 0.434 285 A N 1.116 123.991 122.820 0.093 0.000 1.902 285 A HA -0.153 4.175 4.320 0.013 0.000 0.217 285 A C 1.783 179.409 177.584 0.070 0.000 1.181 285 A CA 1.389 53.470 52.037 0.073 0.000 0.623 285 A CB -0.469 18.559 19.000 0.047 0.000 0.818 285 A HN 0.304 nan 8.150 nan 0.000 0.443 286 N N -1.373 117.373 118.700 0.076 0.000 2.188 286 N HA -0.116 4.632 4.740 0.013 0.000 0.184 286 N C 1.557 177.067 175.510 -0.001 0.000 1.018 286 N CA 1.341 54.405 53.050 0.023 0.000 0.858 286 N CB -0.315 38.193 38.487 0.035 0.000 0.989 286 N HN 0.516 nan 8.380 nan 0.000 0.426 287 F N 2.551 122.487 119.950 -0.023 0.000 2.095 287 F HA -0.208 4.327 4.527 0.014 0.000 0.298 287 F C 2.496 178.290 175.800 -0.011 0.000 1.104 287 F CA 1.578 59.590 58.000 0.021 0.000 1.232 287 F CB -0.112 38.935 39.000 0.078 0.000 0.987 287 F HN -0.132 nan 8.300 nan 0.000 0.475 288 K N 0.622 121.180 120.400 0.262 0.000 2.097 288 K HA -0.175 4.153 4.320 0.013 0.000 0.205 288 K C 2.356 178.958 176.600 0.003 0.000 1.050 288 K CA 1.468 57.858 56.287 0.173 0.000 0.938 288 K CB -0.432 32.162 32.500 0.158 0.000 0.718 288 K HN 0.274 nan 8.250 nan 0.000 0.442 289 R N 0.178 120.647 120.500 -0.052 0.000 2.073 289 R HA -0.094 4.254 4.340 0.013 0.000 0.234 289 R C 2.085 178.240 176.300 -0.241 0.000 1.134 289 R CA 1.740 57.772 56.100 -0.112 0.000 0.952 289 R CB -0.371 29.871 30.300 -0.096 0.000 0.850 289 R HN 0.254 nan 8.270 nan 0.000 0.433 290 L N -0.673 120.278 121.223 -0.454 0.000 2.109 290 L HA -0.122 4.226 4.340 0.013 0.000 0.207 290 L C 1.329 177.670 176.870 -0.882 0.000 1.086 290 L CA 1.082 55.428 54.840 -0.824 0.000 0.760 290 L CB -0.052 41.138 42.059 -1.448 0.000 0.910 290 L HN 0.272 nan 8.230 nan 0.000 0.437 291 Y N -1.483 118.606 120.300 -0.351 0.000 2.471 291 Y HA 0.351 4.908 4.550 0.013 0.000 0.249 291 Y C 1.675 177.536 175.900 -0.065 0.000 1.116 291 Y CA -0.151 57.751 58.100 -0.329 0.000 1.240 291 Y CB 0.185 38.240 38.460 -0.675 0.000 1.251 291 Y HN 0.092 nan 8.280 nan 0.000 0.527 292 G N 0.934 109.777 108.800 0.072 0.000 2.179 292 G HA2 -0.253 3.715 3.960 0.013 0.000 0.257 292 G HA3 -0.253 3.715 3.960 0.013 0.000 0.257 292 G C -0.030 174.990 174.900 0.199 0.000 1.010 292 G CA 0.364 45.529 45.100 0.108 0.000 0.736 292 G HN 0.135 nan 8.290 nan 0.000 0.513 293 K N 0.070 120.658 120.400 0.315 0.000 2.477 293 K HA 0.627 4.955 4.320 0.013 0.000 0.255 293 K C 0.338 177.229 176.600 0.486 0.000 0.952 293 K CA -0.131 56.407 56.287 0.418 0.000 0.826 293 K CB 1.783 34.659 32.500 0.627 0.000 1.331 293 K HN 0.535 nan 8.250 nan 0.000 0.437 294 S N 0.563 116.484 115.700 0.369 0.000 2.592 294 S HA 0.099 4.577 4.470 0.013 0.000 0.271 294 S C 1.228 175.932 174.600 0.172 0.000 1.326 294 S CA -0.643 57.726 58.200 0.281 0.000 1.024 294 S CB 0.737 64.054 63.200 0.194 0.000 0.921 294 S HN 0.608 nan 8.310 nan 0.000 0.527 295 L N 1.929 123.041 121.223 -0.184 0.000 2.046 295 L HA -0.031 4.317 4.340 0.013 0.000 0.208 295 L C 2.118 178.869 176.870 -0.198 0.000 1.077 295 L CA 1.845 56.253 54.840 -0.720 0.000 0.747 295 L CB -1.342 40.287 42.059 -0.717 0.000 0.896 295 L HN 0.904 nan 8.230 nan 0.000 0.432 296 Y N 0.369 120.590 120.300 -0.132 0.000 2.114 296 Y HA -0.362 4.195 4.550 0.012 0.000 0.282 296 Y C 2.856 178.749 175.900 -0.011 0.000 1.165 296 Y CA 2.425 60.487 58.100 -0.063 0.000 1.148 296 Y CB -0.615 37.825 38.460 -0.034 0.000 0.972 296 Y HN 0.501 nan 8.280 nan 0.000 0.504 297 S N -0.906 114.952 115.700 0.264 0.000 2.423 297 S HA -0.183 4.295 4.470 0.013 0.000 0.231 297 S C 1.894 176.561 174.600 0.113 0.000 1.014 297 S CA 0.999 59.318 58.200 0.199 0.000 0.965 297 S CB -1.180 62.164 63.200 0.240 0.000 0.785 297 S HN 0.376 nan 8.310 nan 0.000 0.495 298 F N 1.813 121.735 119.950 -0.047 0.000 2.113 298 F HA 0.184 4.719 4.527 0.014 0.000 0.297 298 F C 2.181 177.895 175.800 -0.143 0.000 1.103 298 F CA 0.671 58.633 58.000 -0.063 0.000 1.248 298 F CB -0.487 38.485 39.000 -0.047 0.000 0.999 298 F HN 0.169 nan 8.300 nan 0.000 0.475 299 I N -0.141 120.411 120.570 -0.031 0.000 2.179 299 I HA -0.334 3.844 4.170 0.013 0.000 0.242 299 I C 2.519 178.499 176.117 -0.228 0.000 1.088 299 I CA 1.479 62.678 61.300 -0.168 0.000 1.357 299 I CB -0.472 37.377 38.000 -0.253 0.000 1.051 299 I HN 0.048 nan 8.210 nan 0.000 0.409 300 K N 1.051 121.285 120.400 -0.277 0.000 2.097 300 K HA -0.158 4.170 4.320 0.013 0.000 0.206 300 K C 1.937 178.441 176.600 -0.160 0.000 1.049 300 K CA 1.662 57.793 56.287 -0.260 0.000 0.933 300 K CB -0.292 32.042 32.500 -0.277 0.000 0.717 300 K HN 0.402 nan 8.250 nan 0.000 0.442 301 G N -0.345 108.373 108.800 -0.137 0.000 2.813 301 G HA2 -0.130 3.838 3.960 0.013 0.000 0.209 301 G HA3 -0.130 3.838 3.960 0.013 0.000 0.209 301 G C 0.702 175.522 174.900 -0.135 0.000 1.150 301 G CA 0.437 45.457 45.100 -0.132 0.000 0.785 301 G HN 0.360 nan 8.290 nan 0.000 0.535 302 D N -0.461 119.860 120.400 -0.131 0.000 2.500 302 D HA 0.143 4.791 4.640 0.013 0.000 0.217 302 D C 0.984 177.237 176.300 -0.078 0.000 1.159 302 D CA 0.403 54.343 54.000 -0.101 0.000 0.828 302 D CB 0.730 41.479 40.800 -0.085 0.000 1.039 302 D HN 0.284 nan 8.370 nan 0.000 0.512 303 T N -2.708 111.772 114.554 -0.123 0.000 2.865 303 T HA 0.767 5.125 4.350 0.013 0.000 0.294 303 T C -0.275 174.361 174.700 -0.108 0.000 1.119 303 T CA -0.556 61.466 62.100 -0.131 0.000 1.007 303 T CB 1.900 70.519 68.868 -0.415 0.000 1.225 303 T HN -0.028 nan 8.240 nan 0.000 0.515 304 S N -0.925 114.752 115.700 -0.039 0.000 2.705 304 S HA 0.910 5.388 4.470 0.013 0.000 0.280 304 S C 0.612 175.202 174.600 -0.017 0.000 1.174 304 S CA -0.135 58.041 58.200 -0.040 0.000 0.823 304 S CB 0.915 64.105 63.200 -0.017 0.000 1.162 304 S HN 2.552 nan 8.310 nan 0.000 0.487 305 G N 1.075 109.845 108.800 -0.050 0.000 2.598 305 G HA2 -0.211 3.757 3.960 0.013 0.000 0.244 305 G HA3 -0.211 3.757 3.960 0.013 0.000 0.244 305 G C -0.028 174.786 174.900 -0.142 0.000 1.302 305 G CA 0.533 45.586 45.100 -0.078 0.000 0.903 305 G HN 0.776 nan 8.290 nan 0.000 0.575 306 D N -0.956 119.278 120.400 -0.275 0.000 2.219 306 D HA -0.051 4.598 4.640 0.013 0.000 0.205 306 D C 1.895 178.007 176.300 -0.313 0.000 0.970 306 D CA 1.733 55.410 54.000 -0.539 0.000 0.851 306 D CB -0.137 39.919 40.800 -1.240 0.000 0.943 306 D HN 0.421 nan 8.370 nan 0.000 0.488 307 Y N 2.498 122.686 120.300 -0.187 0.000 2.081 307 Y HA -0.249 4.308 4.550 0.012 0.000 0.280 307 Y C 2.415 178.322 175.900 0.012 0.000 1.163 307 Y CA 1.800 59.942 58.100 0.069 0.000 1.135 307 Y CB -0.502 37.999 38.460 0.067 0.000 0.970 307 Y HN -0.173 nan 8.280 nan 0.000 0.498 308 R N 0.568 120.952 120.500 -0.195 0.000 2.083 308 R HA -0.180 4.168 4.340 0.013 0.000 0.237 308 R C 2.351 178.535 176.300 -0.193 0.000 1.137 308 R CA 2.064 57.987 56.100 -0.295 0.000 0.951 308 R CB -0.225 29.940 30.300 -0.224 0.000 0.851 308 R HN 0.332 nan 8.270 nan 0.000 0.434 309 K N -0.147 120.177 120.400 -0.127 0.000 2.032 309 K HA -0.156 4.172 4.320 0.013 0.000 0.209 309 K C 2.046 178.625 176.600 -0.034 0.000 1.048 309 K CA 1.727 57.962 56.287 -0.086 0.000 0.927 309 K CB -0.351 32.096 32.500 -0.089 0.000 0.712 309 K HN 0.150 nan 8.250 nan 0.000 0.441 310 V N 1.107 121.040 119.914 0.032 0.000 2.453 310 V HA -0.167 3.961 4.120 0.013 0.000 0.247 310 V C 1.933 178.038 176.094 0.018 0.000 1.048 310 V CA 1.224 63.577 62.300 0.088 0.000 1.049 310 V CB -0.178 31.791 31.823 0.243 0.000 0.672 310 V HN 0.174 nan 8.190 nan 0.000 0.457 311 L N -0.148 121.050 121.223 -0.042 0.000 2.079 311 L HA -0.133 4.215 4.340 0.013 0.000 0.210 311 L C 2.318 179.122 176.870 -0.110 0.000 1.081 311 L CA 2.047 56.827 54.840 -0.100 0.000 0.752 311 L CB -0.911 41.009 42.059 -0.232 0.000 0.896 311 L HN 0.310 nan 8.230 nan 0.000 0.433 312 L N -1.561 119.576 121.223 -0.143 0.000 2.141 312 L HA -0.216 4.133 4.340 0.013 0.000 0.209 312 L C 2.359 179.237 176.870 0.014 0.000 1.094 312 L CA 1.063 55.821 54.840 -0.137 0.000 0.763 312 L CB -0.379 41.537 42.059 -0.238 0.000 0.908 312 L HN 0.225 nan 8.230 nan 0.000 0.437 313 I N -0.486 120.091 120.570 0.011 0.000 2.353 313 I HA -0.264 3.914 4.170 0.013 0.000 0.248 313 I C 2.340 178.465 176.117 0.013 0.000 1.119 313 I CA 1.050 62.367 61.300 0.030 0.000 1.417 313 I CB -0.205 37.809 38.000 0.025 0.000 1.078 313 I HN 0.188 nan 8.210 nan 0.000 0.421 314 L N -0.086 121.133 121.223 -0.006 0.000 2.131 314 L HA -0.276 4.072 4.340 0.013 0.000 0.210 314 L C 2.737 179.599 176.870 -0.014 0.000 1.092 314 L CA 0.997 55.827 54.840 -0.018 0.000 0.759 314 L CB -0.671 41.371 42.059 -0.028 0.000 0.903 314 L HN 0.474 nan 8.230 nan 0.000 0.435 315 C N 0.023 119.319 119.300 -0.007 0.000 2.432 315 C HA 0.046 4.514 4.460 0.013 0.000 0.282 315 C C 2.194 177.211 174.990 0.045 0.000 1.388 315 C CA 0.810 59.834 59.018 0.011 0.000 1.777 315 C CB -1.198 26.551 27.740 0.014 0.000 1.882 315 C HN 0.840 nan 8.230 nan 0.000 0.520 316 G N -0.703 108.131 108.800 0.056 0.000 2.284 316 G HA2 0.186 4.154 3.960 0.013 0.000 0.230 316 G HA3 0.186 4.154 3.960 0.013 0.000 0.230 316 G C 1.138 176.070 174.900 0.054 0.000 1.021 316 G CA 0.747 45.872 45.100 0.042 0.000 0.619 316 G HN 2.012 nan 8.290 nan 0.000 0.510 317 G N -0.707 108.163 108.800 0.117 0.000 2.341 317 G HA2 0.358 4.326 3.960 0.013 0.000 0.196 317 G HA3 0.358 4.326 3.960 0.013 0.000 0.196 317 G C -1.148 173.671 174.900 -0.133 0.000 1.231 317 G CA 0.631 45.733 45.100 0.003 0.000 1.155 317 G HN 1.014 nan 8.290 nan 0.000 0.529 318 D N 0.000 120.222 120.400 -0.297 0.000 6.856 318 D HA 0.000 4.648 4.640 0.013 0.000 0.175 318 D CA 0.000 53.867 54.000 -0.222 0.000 0.868 318 D CB 0.000 40.591 40.800 -0.349 0.000 0.688 318 D HN 0.000 nan 8.370 nan 0.000 0.683