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 1jlg_1_A DATA FIRST_RESID 2 DATA SEQUENCE ISPIETVPVK LKPGMDGPKV KQWPLTEEKI KALVEICTEM EKEGKISKIG DATA SEQUENCE PENPYNTPVF AIKKKXXXXX XXLVDFRELN KRTQDFWEVQ LGIPHPAGLK DATA SEQUENCE KKKSVTVLDV GDAYFSVPLD EDFRKYTAFT IPSINNETPG IRYQYNVLPQ DATA SEQUENCE GWKGSPAIFQ SSMTKILEPF RKQNPDIVIY QYMDDLXVGS DLEIGQHRTK DATA SEQUENCE IEELRQHLLR WGLTTPDKKH QKEPPFLWMG YELHPDKWTV QPIVLPEKDS DATA SEQUENCE WTVNDIQKLV GKLNWASQIY PGIKVRQLXK LLRGTKALTE VIPLTEEAEL DATA SEQUENCE ELAENREILK EPVHGVYYDP SKDLIAEIQK QGQGQWTYQI YQEPFKNLKT DATA SEQUENCE GKYARMRGAH TNDVKQLTEA VQKITTESIV IWGKTPKFKL PIQKETWETW DATA SEQUENCE WTEYWQATWI PEWEFVNTPP LVKLWYQLEK EPIVGAETFY VDGAANRETK DATA SEQUENCE LGKAGYVTNR GRQKVVTLTD TTNQKTELQA IYLALQDSGL EVNIVTDSQY DATA SEQUENCE ALGIIQAQPD QSESELVNQI IEQLIKKEKV YLAWVPAH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.188 176.117 0.118 0.000 1.063 2 I CA 0.000 61.359 61.300 0.098 0.000 1.566 2 I CB 0.000 38.056 38.000 0.094 0.000 1.214 3 S N 1.444 117.209 115.700 0.110 0.000 2.558 3 S HA 0.474 4.958 4.470 0.025 0.000 0.277 3 S C -2.611 172.060 174.600 0.118 0.000 1.143 3 S CA -0.303 57.982 58.200 0.141 0.000 0.865 3 S CB 2.912 66.216 63.200 0.173 0.000 1.102 3 S HN 0.401 nan 8.310 nan 0.000 0.454 4 P HA 0.465 nan 4.420 nan 0.000 0.285 4 P C -0.930 176.504 177.300 0.224 0.000 1.758 4 P CA -0.055 63.102 63.100 0.095 0.000 1.278 4 P CB -0.186 31.485 31.700 -0.047 0.000 1.620 5 I N 0.197 120.917 120.570 0.250 0.000 2.331 5 I HA 0.257 4.442 4.170 0.025 0.000 0.292 5 I C 0.719 176.925 176.117 0.148 0.000 0.998 5 I CA -1.055 60.397 61.300 0.255 0.000 1.267 5 I CB 1.228 39.355 38.000 0.211 0.000 1.386 5 I HN -0.131 nan 8.210 nan 0.000 0.476 6 E N 5.617 125.896 120.200 0.131 0.000 2.498 6 E HA -0.001 4.363 4.350 0.025 0.000 0.252 6 E C 0.027 176.665 176.600 0.064 0.000 1.025 6 E CA -0.028 56.424 56.400 0.087 0.000 0.938 6 E CB 0.396 30.141 29.700 0.075 0.000 0.947 6 E HN 0.666 nan 8.360 nan 0.000 0.478 7 T N 0.716 115.308 114.554 0.063 0.000 2.802 7 T HA 0.264 4.629 4.350 0.025 0.000 0.305 7 T C 0.229 174.958 174.700 0.048 0.000 1.053 7 T CA -0.887 61.245 62.100 0.055 0.000 1.058 7 T CB 0.887 69.792 68.868 0.061 0.000 0.988 7 T HN 0.190 nan 8.240 nan 0.000 0.539 8 V N 3.686 123.628 119.914 0.048 0.000 2.435 8 V HA 0.405 4.540 4.120 0.025 0.000 0.290 8 V C -1.939 174.201 176.094 0.078 0.000 1.030 8 V CA -2.088 60.246 62.300 0.056 0.000 0.881 8 V CB 1.519 33.371 31.823 0.048 0.000 0.983 8 V HN 0.876 nan 8.190 nan 0.000 0.445 9 P HA 0.163 nan 4.420 nan 0.000 0.273 9 P C -0.595 176.755 177.300 0.083 0.000 1.319 9 P CA 0.203 63.350 63.100 0.078 0.000 0.885 9 P CB 0.764 32.500 31.700 0.060 0.000 1.015 10 V N 5.101 125.060 119.914 0.076 0.000 2.713 10 V HA 0.444 4.579 4.120 0.025 0.000 0.307 10 V C 0.632 176.754 176.094 0.046 0.000 1.052 10 V CA -0.331 61.975 62.300 0.010 0.000 0.967 10 V CB 1.755 33.470 31.823 -0.180 0.000 1.019 10 V HN 0.460 nan 8.190 nan 0.000 0.459 11 K N 2.458 122.863 120.400 0.009 0.000 2.495 11 K HA 0.659 4.994 4.320 0.025 0.000 0.268 11 K C -1.465 175.206 176.600 0.118 0.000 1.008 11 K CA -0.930 55.428 56.287 0.118 0.000 0.882 11 K CB 2.323 34.843 32.500 0.033 0.000 1.443 11 K HN 0.353 nan 8.250 nan 0.000 0.447 12 L N 1.532 122.804 121.223 0.082 0.000 2.439 12 L HA 0.345 4.700 4.340 0.025 0.000 0.259 12 L C 0.613 177.467 176.870 -0.027 0.000 1.129 12 L CA -0.591 54.252 54.840 0.005 0.000 0.803 12 L CB 0.601 42.561 42.059 -0.165 0.000 1.161 12 L HN 0.448 nan 8.230 nan 0.000 0.462 13 K N 1.053 121.435 120.400 -0.029 0.000 2.229 13 K HA 0.048 4.383 4.320 0.025 0.000 0.250 13 K C -2.222 174.362 176.600 -0.027 0.000 1.016 13 K CA -1.063 55.202 56.287 -0.036 0.000 0.866 13 K CB -0.140 32.347 32.500 -0.021 0.000 1.028 13 K HN 0.295 nan 8.250 nan 0.000 0.514 14 P HA -0.058 nan 4.420 nan 0.000 0.260 14 P C 0.162 177.461 177.300 -0.002 0.000 1.185 14 P CA 0.948 64.042 63.100 -0.011 0.000 0.763 14 P CB 0.254 31.948 31.700 -0.009 0.000 0.776 15 G N 2.833 111.635 108.800 0.004 0.000 2.243 15 G HA2 -0.349 3.626 3.960 0.025 0.000 0.276 15 G HA3 -0.349 3.626 3.960 0.025 0.000 0.276 15 G C 0.403 175.313 174.900 0.016 0.000 0.997 15 G CA 0.397 45.506 45.100 0.014 0.000 0.693 15 G HN 0.427 nan 8.290 nan 0.000 0.529 16 M N -0.807 118.795 119.600 0.003 0.000 2.114 16 M HA 0.531 5.026 4.480 0.025 0.000 0.280 16 M C 0.203 176.500 176.300 -0.005 0.000 1.209 16 M CA -0.047 55.256 55.300 0.005 0.000 1.044 16 M CB 0.560 33.157 32.600 -0.004 0.000 1.404 16 M HN 0.151 nan 8.290 nan 0.000 0.499 17 D N -1.013 119.391 120.400 0.007 0.000 2.661 17 D HA 0.434 5.089 4.640 0.025 0.000 0.228 17 D C -0.551 175.739 176.300 -0.017 0.000 1.183 17 D CA -0.170 53.843 54.000 0.022 0.000 0.844 17 D CB 1.553 42.441 40.800 0.148 0.000 1.555 17 D HN 0.706 nan 8.370 nan 0.000 0.453 18 G N 2.212 110.917 108.800 -0.158 0.000 2.341 18 G HA2 0.111 4.086 3.960 0.025 0.000 0.231 18 G HA3 0.111 4.086 3.960 0.025 0.000 0.231 18 G C -2.047 172.925 174.900 0.120 0.000 1.206 18 G CA -0.715 44.206 45.100 -0.299 0.000 0.865 18 G HN 0.413 nan 8.290 nan 0.000 0.515 19 P HA 0.105 nan 4.420 nan 0.000 0.267 19 P C -0.313 177.153 177.300 0.278 0.000 1.200 19 P CA 0.242 63.461 63.100 0.199 0.000 0.772 19 P CB 0.891 32.698 31.700 0.178 0.000 0.855 20 K N 1.059 121.575 120.400 0.193 0.000 2.734 20 K HA 0.179 4.513 4.320 0.025 0.000 0.200 20 K C 0.098 176.759 176.600 0.101 0.000 1.120 20 K CA -0.445 55.932 56.287 0.150 0.000 1.067 20 K CB 1.085 33.660 32.500 0.124 0.000 0.771 20 K HN 0.228 nan 8.250 nan 0.000 0.481 21 V N 2.114 122.092 119.914 0.105 0.000 2.740 21 V HA 0.038 4.173 4.120 0.025 0.000 0.303 21 V C 0.067 176.204 176.094 0.073 0.000 1.054 21 V CA -0.011 62.343 62.300 0.089 0.000 1.106 21 V CB 0.741 32.626 31.823 0.103 0.000 0.957 21 V HN 0.274 nan 8.190 nan 0.000 0.486 22 K N 4.854 125.290 120.400 0.061 0.000 2.350 22 K HA 0.174 4.509 4.320 0.025 0.000 0.279 22 K C -0.017 176.623 176.600 0.068 0.000 1.027 22 K CA -0.379 55.934 56.287 0.044 0.000 0.969 22 K CB 0.747 33.255 32.500 0.013 0.000 0.954 22 K HN 0.825 nan 8.250 nan 0.000 0.474 23 Q N 4.900 124.736 119.800 0.060 0.000 2.263 23 Q HA -0.049 4.306 4.340 0.025 0.000 0.270 23 Q C -1.103 174.984 176.000 0.146 0.000 1.104 23 Q CA 0.026 55.880 55.803 0.085 0.000 0.909 23 Q CB 0.253 29.030 28.738 0.066 0.000 1.214 23 Q HN 0.540 nan 8.270 nan 0.000 0.400 24 W N 7.748 129.060 121.300 0.020 0.000 2.314 24 W HA 0.081 4.756 4.660 0.025 0.000 0.339 24 W C -2.259 174.308 176.519 0.079 0.000 1.293 24 W CA -1.364 56.043 57.345 0.103 0.000 1.288 24 W CB 0.476 30.107 29.460 0.284 0.000 1.186 24 W HN 0.567 nan 8.180 nan 0.000 0.566 25 P HA 0.310 nan 4.420 nan 0.000 0.285 25 P C -0.900 176.590 177.300 0.316 0.000 1.259 25 P CA 0.068 63.289 63.100 0.201 0.000 0.794 25 P CB 1.643 33.379 31.700 0.059 0.000 0.940 26 L N 1.255 122.602 121.223 0.207 0.000 2.277 26 L HA 0.494 4.849 4.340 0.025 0.000 0.254 26 L C 1.263 178.198 176.870 0.109 0.000 1.044 26 L CA -0.935 54.011 54.840 0.176 0.000 0.842 26 L CB 1.972 44.123 42.059 0.153 0.000 1.422 26 L HN 0.365 nan 8.230 nan 0.000 0.422 27 T N -3.248 111.359 114.554 0.089 0.000 2.667 27 T HA 0.038 4.403 4.350 0.025 0.000 0.305 27 T C 0.888 175.618 174.700 0.050 0.000 1.022 27 T CA -0.042 62.095 62.100 0.061 0.000 0.995 27 T CB 0.476 69.374 68.868 0.050 0.000 1.026 27 T HN 0.838 nan 8.240 nan 0.000 0.527 28 E N -0.571 119.652 120.200 0.038 0.000 2.285 28 E HA -0.106 4.259 4.350 0.025 0.000 0.194 28 E C 1.848 178.465 176.600 0.029 0.000 0.997 28 E CA 0.848 57.266 56.400 0.031 0.000 0.845 28 E CB -0.106 29.608 29.700 0.024 0.000 0.782 28 E HN 0.858 nan 8.360 nan 0.000 0.491 29 E N 1.377 121.594 120.200 0.029 0.000 2.190 29 E HA -0.061 4.304 4.350 0.025 0.000 0.191 29 E C 1.702 178.317 176.600 0.027 0.000 0.978 29 E CA 0.473 56.888 56.400 0.025 0.000 0.839 29 E CB 0.255 29.967 29.700 0.021 0.000 0.787 29 E HN 0.163 nan 8.360 nan 0.000 0.473 30 K N 0.130 120.551 120.400 0.035 0.000 2.186 30 K HA 0.041 4.376 4.320 0.025 0.000 0.202 30 K C 2.067 178.691 176.600 0.039 0.000 1.052 30 K CA 0.665 56.973 56.287 0.036 0.000 0.965 30 K CB 0.165 32.694 32.500 0.048 0.000 0.746 30 K HN 0.161 nan 8.250 nan 0.000 0.457 31 I N 1.043 121.640 120.570 0.045 0.000 2.202 31 I HA -0.231 3.954 4.170 0.025 0.000 0.242 31 I C 2.002 178.145 176.117 0.043 0.000 1.091 31 I CA 1.054 62.383 61.300 0.048 0.000 1.368 31 I CB -0.065 37.964 38.000 0.047 0.000 1.058 31 I HN -0.055 nan 8.210 nan 0.000 0.410 32 K N 1.091 121.512 120.400 0.034 0.000 2.362 32 K HA -0.003 4.332 4.320 0.025 0.000 0.200 32 K C 1.899 178.514 176.600 0.026 0.000 1.046 32 K CA 1.053 57.358 56.287 0.030 0.000 0.952 32 K CB -0.400 32.114 32.500 0.023 0.000 0.753 32 K HN 0.335 nan 8.250 nan 0.000 0.466 33 A N 0.179 123.014 122.820 0.024 0.000 1.840 33 A HA -0.052 4.283 4.320 0.025 0.000 0.214 33 A C 2.075 179.669 177.584 0.016 0.000 1.198 33 A CA 1.058 53.104 52.037 0.016 0.000 0.608 33 A CB -0.606 18.401 19.000 0.012 0.000 0.839 33 A HN 0.208 nan 8.150 nan 0.000 0.443 34 L N -0.212 121.025 121.223 0.024 0.000 2.083 34 L HA -0.149 4.206 4.340 0.025 0.000 0.209 34 L C 2.455 179.363 176.870 0.063 0.000 1.083 34 L CA 0.859 55.717 54.840 0.029 0.000 0.752 34 L CB -0.527 41.552 42.059 0.034 0.000 0.899 34 L HN 0.227 nan 8.230 nan 0.000 0.433 35 V N -0.005 119.953 119.914 0.073 0.000 2.453 35 V HA -0.313 3.822 4.120 0.025 0.000 0.252 35 V C 2.479 178.615 176.094 0.071 0.000 1.068 35 V CA 2.024 64.379 62.300 0.093 0.000 1.070 35 V CB -0.420 31.442 31.823 0.065 0.000 0.664 35 V HN 0.466 nan 8.190 nan 0.000 0.461 36 E N 0.526 120.748 120.200 0.038 0.000 2.016 36 E HA -0.129 4.236 4.350 0.025 0.000 0.190 36 E C 1.980 178.578 176.600 -0.003 0.000 0.985 36 E CA 1.470 57.880 56.400 0.016 0.000 0.802 36 E CB -0.291 29.413 29.700 0.007 0.000 0.762 36 E HN 0.577 nan 8.360 nan 0.000 0.448 37 I N 0.182 120.742 120.570 -0.016 0.000 2.361 37 I HA -0.291 3.894 4.170 0.025 0.000 0.251 37 I C 2.129 178.195 176.117 -0.086 0.000 1.133 37 I CA 0.639 61.907 61.300 -0.053 0.000 1.413 37 I CB -0.234 37.730 38.000 -0.061 0.000 1.073 37 I HN 0.283 nan 8.210 nan 0.000 0.424 38 C N 0.148 119.411 119.300 -0.061 0.000 2.464 38 C HA -0.057 4.418 4.460 0.025 0.000 0.278 38 C C 2.876 177.728 174.990 -0.230 0.000 1.375 38 C CA 0.954 59.867 59.018 -0.175 0.000 1.761 38 C CB -1.045 26.669 27.740 -0.044 0.000 1.944 38 C HN 0.482 nan 8.230 nan 0.000 0.509 39 T N 0.715 115.240 114.554 -0.048 0.000 2.995 39 T HA -0.129 4.236 4.350 0.025 0.000 0.269 39 T C 1.587 176.252 174.700 -0.059 0.000 1.091 39 T CA 1.452 63.547 62.100 -0.009 0.000 1.128 39 T CB -0.097 68.799 68.868 0.046 0.000 0.891 39 T HN 0.632 nan 8.240 nan 0.000 0.492 40 E N 1.869 122.021 120.200 -0.080 0.000 2.005 40 E HA -0.018 4.347 4.350 0.025 0.000 0.191 40 E C 2.138 178.669 176.600 -0.115 0.000 0.987 40 E CA 1.165 57.516 56.400 -0.083 0.000 0.814 40 E CB -0.372 29.277 29.700 -0.085 0.000 0.772 40 E HN 0.394 nan 8.360 nan 0.000 0.453 41 M N 0.515 120.014 119.600 -0.167 0.000 2.082 41 M HA -0.212 4.283 4.480 0.025 0.000 0.258 41 M C 2.445 178.640 176.300 -0.176 0.000 1.069 41 M CA 2.154 57.339 55.300 -0.190 0.000 1.102 41 M CB -0.627 31.821 32.600 -0.252 0.000 1.336 41 M HN 0.275 nan 8.290 nan 0.000 0.404 42 E N 0.935 120.989 120.200 -0.243 0.000 2.136 42 E HA -0.289 4.076 4.350 0.025 0.000 0.202 42 E C 1.976 178.525 176.600 -0.085 0.000 1.019 42 E CA 1.761 58.041 56.400 -0.200 0.000 0.819 42 E CB -0.018 29.576 29.700 -0.176 0.000 0.739 42 E HN 0.456 nan 8.360 nan 0.000 0.458 43 K N -0.052 120.308 120.400 -0.068 0.000 2.137 43 K HA -0.067 4.268 4.320 0.025 0.000 0.202 43 K C 1.992 178.575 176.600 -0.029 0.000 1.052 43 K CA 0.896 57.163 56.287 -0.034 0.000 0.961 43 K CB 0.144 32.628 32.500 -0.026 0.000 0.741 43 K HN 0.121 nan 8.250 nan 0.000 0.452 44 E N -0.716 119.458 120.200 -0.043 0.000 2.209 44 E HA -0.135 4.230 4.350 0.025 0.000 0.196 44 E C 0.723 177.323 176.600 -0.001 0.000 0.993 44 E CA 0.957 57.342 56.400 -0.025 0.000 0.819 44 E CB 0.040 29.713 29.700 -0.045 0.000 0.745 44 E HN 0.590 nan 8.360 nan 0.000 0.477 45 G N 0.559 109.356 108.800 -0.006 0.000 2.138 45 G HA2 -0.250 3.725 3.960 0.025 0.000 0.193 45 G HA3 -0.250 3.725 3.960 0.025 0.000 0.193 45 G C 0.679 175.608 174.900 0.048 0.000 0.998 45 G CA 0.404 45.516 45.100 0.020 0.000 0.668 45 G HN 0.193 nan 8.290 nan 0.000 0.516 46 K N -0.439 119.984 120.400 0.038 0.000 2.168 46 K HA 0.428 4.763 4.320 0.025 0.000 0.201 46 K C 1.521 178.158 176.600 0.061 0.000 1.049 46 K CA 1.146 57.504 56.287 0.118 0.000 0.974 46 K CB 0.402 32.982 32.500 0.134 0.000 0.792 46 K HN 0.744 nan 8.250 nan 0.000 0.463 47 I N -2.341 118.173 120.570 -0.094 0.000 2.910 47 I HA 0.448 4.633 4.170 0.025 0.000 0.310 47 I C -1.110 174.931 176.117 -0.128 0.000 1.043 47 I CA -0.747 60.439 61.300 -0.190 0.000 1.053 47 I CB 2.455 40.216 38.000 -0.399 0.000 1.242 47 I HN -0.256 nan 8.210 nan 0.000 0.452 48 S N 2.701 118.358 115.700 -0.071 0.000 2.736 48 S HA 0.299 4.783 4.470 0.025 0.000 0.285 48 S C -0.731 173.954 174.600 0.142 0.000 1.163 48 S CA -0.719 57.499 58.200 0.030 0.000 1.025 48 S CB 1.261 64.471 63.200 0.017 0.000 1.030 48 S HN 0.663 nan 8.310 nan 0.000 0.486 49 K N 4.112 124.687 120.400 0.291 0.000 2.466 49 K HA 0.150 4.485 4.320 0.025 0.000 0.278 49 K C 0.136 176.722 176.600 -0.024 0.000 1.048 49 K CA 0.309 56.690 56.287 0.156 0.000 1.088 49 K CB -0.086 32.473 32.500 0.097 0.000 0.884 49 K HN 0.679 nan 8.250 nan 0.000 0.478 50 I N 0.090 120.592 120.570 -0.115 0.000 3.522 50 I HA 0.777 4.962 4.170 0.025 0.000 0.292 50 I C 0.323 176.362 176.117 -0.130 0.000 1.147 50 I CA -1.082 60.155 61.300 -0.105 0.000 1.032 50 I CB 1.936 39.874 38.000 -0.103 0.000 1.337 50 I HN 0.594 nan 8.210 nan 0.000 0.496 51 G N -0.293 108.442 108.800 -0.108 0.000 3.195 51 G HA2 0.499 4.474 3.960 0.025 0.000 0.217 51 G HA3 0.499 4.474 3.960 0.025 0.000 0.217 51 G C -2.502 172.338 174.900 -0.099 0.000 1.166 51 G CA -0.687 44.350 45.100 -0.104 0.000 0.812 51 G HN 0.434 nan 8.290 nan 0.000 0.617 52 P HA 0.056 nan 4.420 nan 0.000 0.236 52 P C 0.503 177.746 177.300 -0.096 0.000 1.172 52 P CA 0.824 63.872 63.100 -0.086 0.000 0.759 52 P CB 0.364 32.022 31.700 -0.071 0.000 0.843 53 E N 0.591 120.734 120.200 -0.095 0.000 2.320 53 E HA 0.082 4.447 4.350 0.025 0.000 0.234 53 E C -0.458 176.062 176.600 -0.132 0.000 1.290 53 E CA -0.222 56.117 56.400 -0.102 0.000 1.545 53 E CB -1.329 28.324 29.700 -0.079 0.000 1.379 53 E HN -0.071 nan 8.360 nan 0.000 0.437 54 N N 0.687 119.288 118.700 -0.166 0.000 2.812 54 N HA 0.093 4.848 4.740 0.025 0.000 0.262 54 N C -2.399 172.937 175.510 -0.290 0.000 1.241 54 N CA -1.007 51.910 53.050 -0.222 0.000 0.854 54 N CB 1.599 40.008 38.487 -0.129 0.000 1.506 54 N HN -0.030 nan 8.380 nan 0.000 0.576 55 P HA -0.005 nan 4.420 nan 0.000 0.225 55 P C -0.015 177.069 177.300 -0.360 0.000 1.156 55 P CA 0.733 63.555 63.100 -0.463 0.000 0.787 55 P CB 0.183 31.534 31.700 -0.581 0.000 0.802 56 Y N 0.852 121.138 120.300 -0.024 0.000 2.326 56 Y HA 0.435 5.000 4.550 0.025 0.000 0.333 56 Y C 1.232 177.142 175.900 0.018 0.000 1.240 56 Y CA -0.600 57.509 58.100 0.015 0.000 1.365 56 Y CB 0.063 38.533 38.460 0.017 0.000 1.289 56 Y HN -0.038 nan 8.280 nan 0.000 0.548 57 N N -0.120 118.709 118.700 0.215 0.000 2.635 57 N HA 0.192 4.947 4.740 0.025 0.000 0.260 57 N C -1.965 173.621 175.510 0.128 0.000 1.078 57 N CA -0.302 52.832 53.050 0.141 0.000 1.012 57 N CB 1.767 40.303 38.487 0.082 0.000 1.677 57 N HN 0.649 nan 8.380 nan 0.000 0.514 58 T N 3.292 117.911 114.554 0.108 0.000 2.829 58 T HA 0.492 4.857 4.350 0.025 0.000 0.280 58 T C -2.631 172.012 174.700 -0.095 0.000 0.999 58 T CA -1.141 60.950 62.100 -0.015 0.000 0.983 58 T CB 2.004 70.774 68.868 -0.164 0.000 0.968 58 T HN 0.329 nan 8.240 nan 0.000 0.446 59 P HA 0.126 nan 4.420 nan 0.000 0.269 59 P C -0.247 176.582 177.300 -0.785 0.000 1.263 59 P CA -0.151 62.721 63.100 -0.381 0.000 0.813 59 P CB 0.506 32.032 31.700 -0.290 0.000 0.868 60 V N 6.239 125.792 119.914 -0.601 0.000 2.465 60 V HA 0.384 4.519 4.120 0.025 0.000 0.279 60 V C -0.645 175.079 176.094 -0.617 0.000 1.045 60 V CA -0.157 61.777 62.300 -0.609 0.000 0.938 60 V CB -0.271 31.272 31.823 -0.466 0.000 0.986 60 V HN 0.213 nan 8.190 nan 0.000 0.467 61 F N 4.201 124.058 119.950 -0.155 0.000 2.572 61 F HA 0.853 5.395 4.527 0.025 0.000 0.342 61 F C 0.475 176.199 175.800 -0.127 0.000 1.064 61 F CA -0.739 57.161 58.000 -0.167 0.000 1.008 61 F CB 1.825 40.686 39.000 -0.231 0.000 1.303 61 F HN 0.572 nan 8.300 nan 0.000 0.492 62 A N 1.946 124.831 122.820 0.108 0.000 2.702 62 A HA 0.666 5.001 4.320 0.025 0.000 0.305 62 A C -1.112 176.476 177.584 0.005 0.000 1.213 62 A CA -0.382 51.675 52.037 0.033 0.000 0.745 62 A CB -0.360 18.655 19.000 0.026 0.000 1.161 62 A HN 0.619 nan 8.150 nan 0.000 0.445 63 I N 0.014 120.583 120.570 -0.002 0.000 2.498 63 I HA 0.747 4.932 4.170 0.025 0.000 0.301 63 I C 0.005 176.114 176.117 -0.013 0.000 0.984 63 I CA -0.873 60.414 61.300 -0.021 0.000 1.204 63 I CB 1.369 39.350 38.000 -0.031 0.000 1.362 63 I HN 0.316 nan 8.210 nan 0.000 0.471 64 K N 5.083 125.474 120.400 -0.016 0.000 2.240 64 K HA 0.409 4.744 4.320 0.025 0.000 0.271 64 K C -1.054 175.540 176.600 -0.011 0.000 1.018 64 K CA -0.488 55.792 56.287 -0.011 0.000 0.874 64 K CB 1.356 33.851 32.500 -0.009 0.000 1.098 64 K HN 0.889 nan 8.250 nan 0.000 0.458 65 K N 4.011 124.406 120.400 -0.008 0.000 2.227 65 K HA 0.193 4.528 4.320 0.025 0.000 0.280 65 K C -0.736 175.863 176.600 -0.002 0.000 1.041 65 K CA -0.328 55.955 56.287 -0.006 0.000 0.905 65 K CB 0.690 33.188 32.500 -0.003 0.000 1.068 65 K HN 0.627 nan 8.250 nan 0.000 0.470 75 V N 3.115 122.999 119.914 -0.050 0.000 2.588 75 V HA 0.485 4.620 4.120 0.025 0.000 0.304 75 V C -0.844 175.129 176.094 -0.202 0.000 1.042 75 V CA -0.588 61.550 62.300 -0.271 0.000 0.877 75 V CB 1.873 33.467 31.823 -0.383 0.000 0.996 75 V HN 0.730 nan 8.190 nan 0.000 0.425 76 D N 3.131 123.378 120.400 -0.254 0.000 2.441 76 D HA 0.304 4.959 4.640 0.025 0.000 0.221 76 D C 0.346 176.591 176.300 -0.092 0.000 1.156 76 D CA -0.136 53.847 54.000 -0.029 0.000 0.896 76 D CB 0.535 41.434 40.800 0.165 0.000 1.028 76 D HN 0.434 nan 8.370 nan 0.000 0.509 77 F N 2.083 122.116 119.950 0.138 0.000 2.797 77 F HA 0.159 4.701 4.527 0.025 0.000 0.302 77 F C 2.245 178.144 175.800 0.166 0.000 1.130 77 F CA -0.292 57.809 58.000 0.169 0.000 1.387 77 F CB 0.168 39.300 39.000 0.220 0.000 1.107 77 F HN 0.218 nan 8.300 nan 0.000 0.577 78 R N 0.581 121.245 120.500 0.273 0.000 2.224 78 R HA -0.274 4.081 4.340 0.025 0.000 0.251 78 R C 2.046 178.467 176.300 0.201 0.000 1.123 78 R CA 2.247 58.470 56.100 0.205 0.000 0.944 78 R CB -0.464 29.931 30.300 0.159 0.000 0.910 78 R HN 0.289 nan 8.270 nan 0.000 0.440 79 E N 0.353 120.669 120.200 0.193 0.000 2.047 79 E HA -0.166 4.199 4.350 0.025 0.000 0.191 79 E C 2.049 178.772 176.600 0.206 0.000 0.987 79 E CA 0.779 57.283 56.400 0.172 0.000 0.799 79 E CB -0.407 29.381 29.700 0.147 0.000 0.752 79 E HN 0.174 nan 8.360 nan 0.000 0.449 80 L N 2.403 123.797 121.223 0.286 0.000 2.043 80 L HA -0.221 4.134 4.340 0.025 0.000 0.212 80 L C 1.566 178.645 176.870 0.348 0.000 1.075 80 L CA 1.825 56.859 54.840 0.325 0.000 0.752 80 L CB -0.833 41.542 42.059 0.527 0.000 0.891 80 L HN -0.010 nan 8.230 nan 0.000 0.432 81 N N 1.052 119.978 118.700 0.376 0.000 2.039 81 N HA -0.236 4.519 4.740 0.025 0.000 0.193 81 N C 1.633 177.250 175.510 0.179 0.000 1.044 81 N CA 1.987 55.210 53.050 0.288 0.000 0.847 81 N CB -0.569 38.038 38.487 0.201 0.000 1.030 81 N HN 0.644 nan 8.380 nan 0.000 0.422 82 K N 0.903 121.389 120.400 0.143 0.000 2.589 82 K HA -0.052 4.283 4.320 0.025 0.000 0.195 82 K C 1.250 177.898 176.600 0.080 0.000 1.042 82 K CA 1.184 57.528 56.287 0.094 0.000 0.940 82 K CB 0.003 32.555 32.500 0.087 0.000 0.776 82 K HN 0.149 nan 8.250 nan 0.000 0.487 83 R N 0.089 120.650 120.500 0.102 0.000 2.373 83 R HA 0.114 4.469 4.340 0.025 0.000 0.221 83 R C -0.141 176.203 176.300 0.073 0.000 0.893 83 R CA -0.028 56.106 56.100 0.058 0.000 1.049 83 R CB 0.830 31.143 30.300 0.022 0.000 1.119 83 R HN 0.049 nan 8.270 nan 0.000 0.535 84 T N 2.847 117.501 114.554 0.167 0.000 2.869 84 T HA 0.051 4.416 4.350 0.025 0.000 0.295 84 T C 0.259 174.977 174.700 0.030 0.000 0.987 84 T CA -0.313 61.924 62.100 0.228 0.000 1.109 84 T CB 1.292 70.430 68.868 0.451 0.000 0.932 84 T HN 0.224 nan 8.240 nan 0.000 0.518 85 Q N 2.358 122.101 119.800 -0.096 0.000 2.726 85 Q HA 0.051 4.406 4.340 0.025 0.000 0.242 85 Q C -0.945 174.805 176.000 -0.417 0.000 1.130 85 Q CA 0.043 55.681 55.803 -0.274 0.000 1.031 85 Q CB 0.173 28.675 28.738 -0.393 0.000 1.326 85 Q HN 0.475 nan 8.270 nan 0.000 0.572 86 D N 0.220 120.402 120.400 -0.364 0.000 2.210 86 D HA 0.380 5.035 4.640 0.025 0.000 0.249 86 D C -1.087 174.976 176.300 -0.396 0.000 1.078 86 D CA -0.184 53.662 54.000 -0.257 0.000 0.875 86 D CB 0.616 41.356 40.800 -0.100 0.000 1.175 86 D HN 0.310 nan 8.370 nan 0.000 0.440 87 F N 0.295 120.205 119.950 -0.066 0.000 2.535 87 F HA 0.413 4.955 4.527 0.025 0.000 0.367 87 F C 0.342 176.197 175.800 0.091 0.000 1.096 87 F CA -1.068 56.920 58.000 -0.020 0.000 1.088 87 F CB 0.497 39.431 39.000 -0.110 0.000 1.387 87 F HN 0.256 nan 8.300 nan 0.000 0.494 88 W N 2.064 123.441 121.300 0.128 0.000 2.184 88 W HA 0.207 4.882 4.660 0.025 0.000 0.338 88 W C -0.209 176.321 176.519 0.019 0.000 1.257 88 W CA -0.881 56.487 57.345 0.038 0.000 1.243 88 W CB 0.821 30.291 29.460 0.017 0.000 1.122 88 W HN 0.641 nan 8.180 nan 0.000 0.585 89 E N 2.136 121.622 120.200 -1.190 0.000 2.603 89 E HA 0.097 4.462 4.350 0.025 0.000 0.242 89 E C -0.030 176.236 176.600 -0.557 0.000 1.083 89 E CA -0.239 55.638 56.400 -0.872 0.000 0.950 89 E CB 0.221 29.286 29.700 -1.059 0.000 0.952 89 E HN 0.299 nan 8.360 nan 0.000 0.498 90 V N 2.048 121.780 119.914 -0.304 0.000 2.493 90 V HA -0.015 4.120 4.120 0.025 0.000 0.292 90 V C 0.425 176.417 176.094 -0.171 0.000 1.016 90 V CA -0.730 61.450 62.300 -0.200 0.000 1.097 90 V CB 0.582 32.296 31.823 -0.182 0.000 0.947 90 V HN 0.853 nan 8.190 nan 0.000 0.479 91 Q N 3.621 123.356 119.800 -0.107 0.000 3.744 91 Q HA -0.157 4.198 4.340 0.025 0.000 0.396 91 Q C 0.106 176.089 176.000 -0.028 0.000 1.057 91 Q CA 1.351 57.133 55.803 -0.035 0.000 1.174 91 Q CB -0.112 28.657 28.738 0.052 0.000 1.205 91 Q HN 0.971 nan 8.270 nan 0.000 0.535 92 L N 2.551 123.746 121.223 -0.047 0.000 2.575 92 L HA 0.365 4.720 4.340 0.025 0.000 0.228 92 L C 0.834 177.712 176.870 0.014 0.000 1.075 92 L CA 0.558 55.379 54.840 -0.032 0.000 0.867 92 L CB 0.354 42.362 42.059 -0.086 0.000 1.097 92 L HN 0.725 nan 8.230 nan 0.000 0.485 93 G N 1.497 110.312 108.800 0.025 0.000 2.332 93 G HA2 0.468 4.443 3.960 0.025 0.000 0.310 93 G HA3 0.468 4.443 3.960 0.025 0.000 0.310 93 G C -0.385 174.571 174.900 0.093 0.000 1.123 93 G CA -0.303 44.819 45.100 0.037 0.000 0.873 93 G HN 0.025 nan 8.290 nan 0.000 0.460 94 I N 0.609 121.240 120.570 0.101 0.000 2.863 94 I HA 0.694 4.879 4.170 0.025 0.000 0.311 94 I C -2.447 173.753 176.117 0.138 0.000 1.026 94 I CA -3.014 58.404 61.300 0.196 0.000 1.077 94 I CB 0.609 38.754 38.000 0.241 0.000 1.262 94 I HN 0.186 nan 8.210 nan 0.000 0.461 95 P HA 0.209 nan 4.420 nan 0.000 0.270 95 P C -1.277 176.112 177.300 0.148 0.000 1.227 95 P CA 0.458 63.545 63.100 -0.020 0.000 0.788 95 P CB 0.153 31.658 31.700 -0.324 0.000 0.926 96 H N 0.114 119.122 119.070 -0.103 0.000 2.589 96 H HA 0.288 4.859 4.556 0.025 0.000 0.351 96 H C -1.897 173.292 175.328 -0.231 0.000 1.074 96 H CA -2.039 53.919 56.048 -0.150 0.000 1.203 96 H CB 1.739 31.346 29.762 -0.258 0.000 1.558 96 H HN 0.202 nan 8.280 nan 0.000 0.522 97 P HA -0.267 nan 4.420 nan 0.000 0.218 97 P C 1.008 178.330 177.300 0.037 0.000 1.154 97 P CA 2.406 65.358 63.100 -0.247 0.000 0.872 97 P CB 0.027 31.186 31.700 -0.902 0.000 0.790 98 A N -0.928 121.966 122.820 0.124 0.000 2.131 98 A HA -0.065 4.270 4.320 0.025 0.000 0.220 98 A C 2.159 179.935 177.584 0.320 0.000 1.158 98 A CA 1.919 54.103 52.037 0.245 0.000 0.665 98 A CB -1.454 17.605 19.000 0.099 0.000 0.795 98 A HN 0.356 nan 8.150 nan 0.000 0.460 99 G N -1.559 107.260 108.800 0.030 0.000 3.192 99 G HA2 0.413 4.388 3.960 0.025 0.000 0.239 99 G HA3 0.413 4.388 3.960 0.025 0.000 0.239 99 G C 0.426 175.398 174.900 0.120 0.000 1.084 99 G CA -0.358 44.696 45.100 -0.075 0.000 0.784 99 G HN 0.338 nan 8.290 nan 0.000 0.540 100 L N 0.704 121.996 121.223 0.116 0.000 2.453 100 L HA 0.366 4.721 4.340 0.025 0.000 0.261 100 L C 0.144 177.037 176.870 0.037 0.000 1.179 100 L CA -0.135 54.681 54.840 -0.041 0.000 0.813 100 L CB 1.001 42.901 42.059 -0.266 0.000 1.110 100 L HN -0.013 nan 8.230 nan 0.000 0.466 101 K N 1.559 121.893 120.400 -0.110 0.000 2.164 101 K HA 0.300 4.635 4.320 0.025 0.000 0.258 101 K C -0.738 175.734 176.600 -0.213 0.000 0.951 101 K CA -0.947 55.319 56.287 -0.035 0.000 0.844 101 K CB 1.887 34.391 32.500 0.006 0.000 1.099 101 K HN 0.428 nan 8.250 nan 0.000 0.435 102 K N 2.498 122.890 120.400 -0.013 0.000 2.436 102 K HA 0.117 4.452 4.320 0.025 0.000 0.275 102 K C -0.482 176.119 176.600 0.001 0.000 0.999 102 K CA 0.028 56.350 56.287 0.057 0.000 0.980 102 K CB 0.600 33.256 32.500 0.260 0.000 0.919 102 K HN 0.281 nan 8.250 nan 0.000 0.484 103 K N 2.924 123.326 120.400 0.003 0.000 2.385 103 K HA 0.167 4.502 4.320 0.025 0.000 0.248 103 K C 0.061 176.674 176.600 0.023 0.000 0.955 103 K CA -0.999 55.293 56.287 0.008 0.000 0.816 103 K CB 1.815 34.310 32.500 -0.009 0.000 1.250 103 K HN 0.402 nan 8.250 nan 0.000 0.434 104 K N 0.642 121.045 120.400 0.005 0.000 2.025 104 K HA 0.064 4.399 4.320 0.025 0.000 0.207 104 K C 0.327 176.881 176.600 -0.077 0.000 1.049 104 K CA 1.265 57.542 56.287 -0.016 0.000 0.933 104 K CB 0.170 32.663 32.500 -0.010 0.000 0.714 104 K HN 0.456 nan 8.250 nan 0.000 0.438 105 S N -1.047 114.542 115.700 -0.185 0.000 2.569 105 S HA 0.625 5.110 4.470 0.025 0.000 0.280 105 S C -1.547 172.890 174.600 -0.272 0.000 1.111 105 S CA -0.955 57.018 58.200 -0.378 0.000 0.887 105 S CB 2.634 65.259 63.200 -0.958 0.000 1.095 105 S HN -0.163 nan 8.310 nan 0.000 0.476 106 V N 2.250 122.119 119.914 -0.074 0.000 2.577 106 V HA 0.448 4.583 4.120 0.025 0.000 0.294 106 V C -0.618 175.638 176.094 0.270 0.000 1.052 106 V CA -0.607 61.783 62.300 0.150 0.000 0.891 106 V CB 1.688 33.641 31.823 0.216 0.000 1.017 106 V HN 0.922 nan 8.190 nan 0.000 0.436 107 T N 3.616 118.352 114.554 0.304 0.000 2.859 107 T HA 0.591 4.956 4.350 0.025 0.000 0.281 107 T C -0.532 174.251 174.700 0.139 0.000 1.005 107 T CA -0.503 61.759 62.100 0.270 0.000 1.025 107 T CB 2.209 71.248 68.868 0.284 0.000 0.977 107 T HN 0.494 nan 8.240 nan 0.000 0.458 108 V N 4.962 124.943 119.914 0.112 0.000 2.350 108 V HA 0.495 4.630 4.120 0.025 0.000 0.285 108 V C -1.209 174.902 176.094 0.028 0.000 1.014 108 V CA -0.856 61.433 62.300 -0.019 0.000 0.831 108 V CB 0.516 32.227 31.823 -0.186 0.000 1.000 108 V HN 0.630 nan 8.190 nan 0.000 0.433 109 L N 5.686 126.911 121.223 0.005 0.000 2.350 109 L HA 0.493 4.848 4.340 0.025 0.000 0.275 109 L C 0.578 177.455 176.870 0.012 0.000 1.099 109 L CA 0.435 55.284 54.840 0.015 0.000 0.808 109 L CB 1.032 43.086 42.059 -0.008 0.000 1.149 109 L HN 0.621 nan 8.230 nan 0.000 0.442 110 D N 2.344 122.760 120.400 0.026 0.000 2.518 110 D HA 0.102 4.757 4.640 0.025 0.000 0.230 110 D C 0.177 176.483 176.300 0.010 0.000 1.138 110 D CA -0.261 53.750 54.000 0.017 0.000 0.964 110 D CB 0.896 41.708 40.800 0.019 0.000 1.011 110 D HN 0.343 nan 8.370 nan 0.000 0.517 111 V N 2.494 122.428 119.914 0.034 0.000 3.070 111 V HA 0.258 4.393 4.120 0.025 0.000 0.359 111 V C 1.675 177.767 176.094 -0.003 0.000 1.438 111 V CA -0.117 62.221 62.300 0.063 0.000 1.571 111 V CB -0.496 31.439 31.823 0.187 0.000 1.246 111 V HN 0.362 nan 8.190 nan 0.000 0.463 112 G N 3.232 111.999 108.800 -0.055 0.000 2.982 112 G HA2 -0.326 3.649 3.960 0.025 0.000 0.193 112 G HA3 -0.326 3.649 3.960 0.025 0.000 0.193 112 G C 0.622 175.421 174.900 -0.167 0.000 1.431 112 G CA 1.034 46.058 45.100 -0.127 0.000 0.787 112 G HN 0.893 nan 8.290 nan 0.000 0.720 113 D N 1.026 121.388 120.400 -0.064 0.000 2.924 113 D HA 0.400 5.055 4.640 0.025 0.000 0.239 113 D C 1.275 177.616 176.300 0.068 0.000 1.198 113 D CA 0.601 54.648 54.000 0.078 0.000 0.958 113 D CB -0.155 40.763 40.800 0.198 0.000 1.169 113 D HN 0.328 nan 8.370 nan 0.000 0.438 114 A N -0.626 122.140 122.820 -0.091 0.000 2.169 114 A HA -0.014 4.321 4.320 0.025 0.000 0.212 114 A C 1.604 179.073 177.584 -0.192 0.000 1.153 114 A CA 0.142 52.133 52.037 -0.077 0.000 0.756 114 A CB -0.710 18.273 19.000 -0.027 0.000 0.813 114 A HN 0.465 nan 8.150 nan 0.000 0.471 115 Y N -1.053 118.921 120.300 -0.544 0.000 2.070 115 Y HA -0.231 4.334 4.550 0.025 0.000 0.279 115 Y C 1.613 177.310 175.900 -0.338 0.000 1.134 115 Y CA 1.313 59.054 58.100 -0.598 0.000 1.113 115 Y CB -0.341 37.680 38.460 -0.731 0.000 0.981 115 Y HN 0.362 nan 8.280 nan 0.000 0.487 116 F N -0.494 119.515 119.950 0.099 0.000 2.754 116 F HA -0.133 4.409 4.527 0.025 0.000 0.298 116 F C 1.845 177.688 175.800 0.071 0.000 1.234 116 F CA 0.692 58.754 58.000 0.103 0.000 1.460 116 F CB -0.358 38.707 39.000 0.108 0.000 1.120 116 F HN -0.065 nan 8.300 nan 0.000 0.592 117 S N -1.350 114.452 115.700 0.170 0.000 2.505 117 S HA 0.166 4.651 4.470 0.025 0.000 0.216 117 S C 0.552 175.227 174.600 0.125 0.000 1.018 117 S CA -0.108 58.179 58.200 0.145 0.000 0.911 117 S CB 0.426 63.706 63.200 0.134 0.000 0.818 117 S HN -0.072 nan 8.310 nan 0.000 0.497 118 V N 4.271 124.234 119.914 0.083 0.000 2.394 118 V HA 0.349 4.484 4.120 0.025 0.000 0.282 118 V C -2.610 173.519 176.094 0.058 0.000 1.031 118 V CA -2.344 60.000 62.300 0.073 0.000 0.881 118 V CB 1.044 32.897 31.823 0.050 0.000 0.982 118 V HN 0.059 nan 8.190 nan 0.000 0.451 119 P HA 0.123 nan 4.420 nan 0.000 0.267 119 P C -0.552 176.776 177.300 0.048 0.000 1.200 119 P CA -0.076 63.067 63.100 0.072 0.000 0.772 119 P CB 0.616 32.363 31.700 0.079 0.000 0.855 120 L N 2.654 123.905 121.223 0.047 0.000 2.295 120 L HA 0.298 4.653 4.340 0.025 0.000 0.285 120 L C 0.186 177.087 176.870 0.052 0.000 1.035 120 L CA -0.926 53.924 54.840 0.018 0.000 0.806 120 L CB 1.018 43.065 42.059 -0.020 0.000 1.214 120 L HN 0.334 nan 8.230 nan 0.000 0.426 121 D N 3.876 124.311 120.400 0.057 0.000 2.819 121 D HA -0.160 4.495 4.640 0.025 0.000 0.236 121 D C 1.390 177.762 176.300 0.120 0.000 1.181 121 D CA 0.387 54.442 54.000 0.092 0.000 0.855 121 D CB 0.869 41.732 40.800 0.106 0.000 1.146 121 D HN 0.562 nan 8.370 nan 0.000 0.540 122 E N 3.523 123.779 120.200 0.093 0.000 2.082 122 E HA -0.352 4.013 4.350 0.025 0.000 0.215 122 E C 1.212 177.867 176.600 0.092 0.000 1.048 122 E CA 2.043 58.492 56.400 0.081 0.000 0.869 122 E CB -0.760 28.978 29.700 0.063 0.000 0.773 122 E HN 0.614 nan 8.360 nan 0.000 0.466 123 D N 0.476 120.940 120.400 0.108 0.000 2.133 123 D HA -0.183 4.472 4.640 0.025 0.000 0.192 123 D C 1.787 178.169 176.300 0.137 0.000 1.001 123 D CA 1.440 55.506 54.000 0.111 0.000 0.844 123 D CB -0.752 40.131 40.800 0.139 0.000 0.944 123 D HN 0.249 nan 8.370 nan 0.000 0.447 124 F N 1.149 121.143 119.950 0.073 0.000 2.293 124 F HA -0.050 4.492 4.527 0.025 0.000 0.300 124 F C 2.110 177.931 175.800 0.034 0.000 1.086 124 F CA 0.910 58.992 58.000 0.137 0.000 1.375 124 F CB 0.067 39.099 39.000 0.055 0.000 1.045 124 F HN -0.189 nan 8.300 nan 0.000 0.516 125 R N 0.743 121.301 120.500 0.095 0.000 2.174 125 R HA -0.272 4.083 4.340 0.025 0.000 0.253 125 R C 2.181 178.444 176.300 -0.063 0.000 1.165 125 R CA 2.120 58.237 56.100 0.028 0.000 0.984 125 R CB -0.521 29.808 30.300 0.048 0.000 0.873 125 R HN 0.445 nan 8.270 nan 0.000 0.456 126 K N -0.288 120.000 120.400 -0.187 0.000 2.009 126 K HA -0.203 4.132 4.320 0.025 0.000 0.210 126 K C 1.708 178.181 176.600 -0.211 0.000 1.049 126 K CA 1.860 58.014 56.287 -0.222 0.000 0.929 126 K CB -0.798 31.505 32.500 -0.328 0.000 0.714 126 K HN 0.121 nan 8.250 nan 0.000 0.440 127 Y N 2.725 122.829 120.300 -0.326 0.000 2.348 127 Y HA -0.177 4.388 4.550 0.025 0.000 0.285 127 Y C 2.150 177.975 175.900 -0.125 0.000 1.173 127 Y CA 1.540 59.364 58.100 -0.461 0.000 1.263 127 Y CB -1.090 36.796 38.460 -0.957 0.000 0.974 127 Y HN 0.372 nan 8.280 nan 0.000 0.547 128 T N -2.038 112.572 114.554 0.092 0.000 3.330 128 T HA 0.600 4.965 4.350 0.025 0.000 0.249 128 T C 0.448 175.364 174.700 0.360 0.000 0.980 128 T CA -0.078 62.236 62.100 0.358 0.000 0.920 128 T CB -0.741 68.332 68.868 0.341 0.000 1.065 128 T HN 0.246 nan 8.240 nan 0.000 0.588 129 A N 1.785 124.725 122.820 0.201 0.000 2.354 129 A HA 0.704 5.039 4.320 0.025 0.000 0.269 129 A C -0.212 177.456 177.584 0.140 0.000 1.109 129 A CA -0.847 51.229 52.037 0.065 0.000 0.800 129 A CB 0.079 19.092 19.000 0.022 0.000 1.045 129 A HN 0.733 nan 8.150 nan 0.000 0.489 130 F N -0.771 119.228 119.950 0.082 0.000 2.664 130 F HA 0.864 5.406 4.527 0.025 0.000 0.317 130 F C -0.450 175.359 175.800 0.015 0.000 1.108 130 F CA -0.982 57.033 58.000 0.024 0.000 0.957 130 F CB 1.242 40.239 39.000 -0.004 0.000 1.365 130 F HN 0.352 nan 8.300 nan 0.000 0.475 131 T N 2.242 117.011 114.554 0.359 0.000 2.886 131 T HA 0.564 4.928 4.350 0.025 0.000 0.292 131 T C -0.639 174.186 174.700 0.208 0.000 1.012 131 T CA -0.442 61.773 62.100 0.192 0.000 0.982 131 T CB 1.558 70.462 68.868 0.060 0.000 1.018 131 T HN 0.598 nan 8.240 nan 0.000 0.451 132 I N 5.698 126.363 120.570 0.158 0.000 2.342 132 I HA 0.283 4.468 4.170 0.025 0.000 0.291 132 I C -1.774 174.380 176.117 0.061 0.000 1.010 132 I CA -2.287 59.087 61.300 0.123 0.000 1.308 132 I CB 1.461 39.541 38.000 0.133 0.000 1.400 132 I HN 0.324 nan 8.210 nan 0.000 0.488 133 P HA 0.115 nan 4.420 nan 0.000 0.274 133 P C -0.780 176.543 177.300 0.038 0.000 1.246 133 P CA -0.357 62.774 63.100 0.052 0.000 0.795 133 P CB 0.884 32.630 31.700 0.076 0.000 1.006 134 S N 0.081 115.798 115.700 0.028 0.000 2.690 134 S HA 0.406 4.891 4.470 0.025 0.000 0.291 134 S C 0.445 175.061 174.600 0.026 0.000 1.138 134 S CA -0.849 57.362 58.200 0.019 0.000 1.013 134 S CB 0.082 63.286 63.200 0.007 0.000 1.053 134 S HN 0.208 nan 8.310 nan 0.000 0.539 135 I N 2.630 123.213 120.570 0.022 0.000 2.886 135 I HA 0.028 4.213 4.170 0.025 0.000 0.293 135 I C 1.151 177.281 176.117 0.022 0.000 1.157 135 I CA 0.939 62.253 61.300 0.024 0.000 1.472 135 I CB -1.897 36.114 38.000 0.018 0.000 1.492 135 I HN 0.904 nan 8.210 nan 0.000 0.652 136 N N 4.574 123.291 118.700 0.029 0.000 2.816 136 N HA -0.264 4.491 4.740 0.025 0.000 0.247 136 N C -0.097 175.422 175.510 0.016 0.000 1.100 136 N CA 0.467 53.532 53.050 0.024 0.000 0.687 136 N CB -0.802 37.696 38.487 0.018 0.000 1.003 136 N HN 0.801 nan 8.380 nan 0.000 0.554 137 N N -0.321 118.390 118.700 0.018 0.000 2.610 137 N HA -0.182 4.573 4.740 0.025 0.000 0.271 137 N C -0.037 175.474 175.510 0.003 0.000 1.146 137 N CA 1.827 54.883 53.050 0.010 0.000 0.711 137 N CB -0.255 38.234 38.487 0.004 0.000 0.883 137 N HN 0.656 nan 8.380 nan 0.000 0.548 138 E N -0.549 119.652 120.200 0.002 0.000 3.536 138 E HA 0.282 4.647 4.350 0.025 0.000 0.381 138 E C 0.746 177.341 176.600 -0.007 0.000 0.471 138 E CA 0.190 56.589 56.400 -0.002 0.000 2.090 138 E CB -0.133 29.567 29.700 -0.001 0.000 2.208 138 E HN 0.587 nan 8.360 nan 0.000 0.475 139 T N 0.548 115.096 114.554 -0.010 0.000 2.732 139 T HA 0.234 4.599 4.350 0.025 0.000 0.287 139 T C -2.337 172.351 174.700 -0.020 0.000 0.993 139 T CA -1.389 60.702 62.100 -0.016 0.000 0.966 139 T CB -0.203 68.655 68.868 -0.017 0.000 1.047 139 T HN -0.076 nan 8.240 nan 0.000 0.527 140 P HA 0.244 nan 4.420 nan 0.000 0.268 140 P C 0.348 177.624 177.300 -0.039 0.000 1.189 140 P CA 0.156 63.234 63.100 -0.036 0.000 0.771 140 P CB -0.055 31.618 31.700 -0.046 0.000 0.822 141 G N 1.343 110.118 108.800 -0.043 0.000 2.511 141 G HA2 0.496 4.471 3.960 0.025 0.000 0.316 141 G HA3 0.496 4.471 3.960 0.025 0.000 0.316 141 G C -0.631 174.217 174.900 -0.087 0.000 1.210 141 G CA -0.595 44.480 45.100 -0.042 0.000 0.969 141 G HN 0.374 nan 8.290 nan 0.000 0.492 142 I N 0.513 121.023 120.570 -0.101 0.000 2.396 142 I HA 0.302 4.487 4.170 0.025 0.000 0.289 142 I C 0.714 176.644 176.117 -0.312 0.000 1.056 142 I CA -0.091 61.071 61.300 -0.229 0.000 1.365 142 I CB 0.627 38.506 38.000 -0.201 0.000 1.407 142 I HN 0.336 nan 8.210 nan 0.000 0.509 143 R N 5.526 125.763 120.500 -0.438 0.000 2.460 143 R HA 0.643 4.998 4.340 0.025 0.000 0.303 143 R C -1.273 174.653 176.300 -0.623 0.000 0.968 143 R CA -0.452 55.403 56.100 -0.408 0.000 0.889 143 R CB 1.757 31.907 30.300 -0.251 0.000 1.123 143 R HN 0.507 nan 8.270 nan 0.000 0.455 144 Y N 0.133 120.118 120.300 -0.526 0.000 2.889 144 Y HA 0.301 4.866 4.550 0.025 0.000 0.317 144 Y C -0.377 175.076 175.900 -0.745 0.000 1.414 144 Y CA -0.860 56.846 58.100 -0.657 0.000 1.091 144 Y CB 2.203 40.165 38.460 -0.830 0.000 1.358 144 Y HN 0.530 nan 8.280 nan 0.000 0.487 145 Q N -0.962 118.625 119.800 -0.354 0.000 2.738 145 Q HA 0.459 4.813 4.340 0.025 0.000 0.301 145 Q C -2.421 173.563 176.000 -0.028 0.000 0.901 145 Q CA -1.096 54.611 55.803 -0.160 0.000 0.756 145 Q CB 1.945 30.652 28.738 -0.051 0.000 1.463 145 Q HN 0.570 nan 8.270 nan 0.000 0.432 146 Y N 0.923 121.278 120.300 0.092 0.000 2.360 146 Y HA 0.415 4.980 4.550 0.025 0.000 0.337 146 Y C 0.497 176.434 175.900 0.061 0.000 1.039 146 Y CA -0.353 57.823 58.100 0.126 0.000 1.109 146 Y CB 1.671 40.228 38.460 0.162 0.000 1.201 146 Y HN 0.691 nan 8.280 nan 0.000 0.458 147 N N 1.416 120.269 118.700 0.254 0.000 2.220 147 N HA 0.080 4.835 4.740 0.025 0.000 0.195 147 N C -0.382 175.222 175.510 0.158 0.000 1.123 147 N CA 0.450 53.594 53.050 0.155 0.000 0.874 147 N CB 1.120 39.674 38.487 0.111 0.000 0.995 147 N HN 0.363 nan 8.380 nan 0.000 0.498 148 V N -2.168 117.884 119.914 0.231 0.000 3.141 148 V HA 0.503 4.638 4.120 0.025 0.000 0.312 148 V C -0.042 176.056 176.094 0.008 0.000 1.157 148 V CA -1.270 61.117 62.300 0.144 0.000 1.041 148 V CB 1.466 33.420 31.823 0.217 0.000 1.071 148 V HN -0.257 nan 8.190 nan 0.000 0.441 149 L N 2.898 124.053 121.223 -0.114 0.000 2.628 149 L HA 0.309 4.664 4.340 0.025 0.000 0.274 149 L C -2.254 174.336 176.870 -0.467 0.000 1.209 149 L CA -0.662 54.030 54.840 -0.247 0.000 0.930 149 L CB -0.471 41.384 42.059 -0.339 0.000 1.183 149 L HN 0.598 nan 8.230 nan 0.000 0.492 150 P HA 0.116 nan 4.420 nan 0.000 0.287 150 P C -0.795 176.225 177.300 -0.466 0.000 1.281 150 P CA -0.641 61.883 63.100 -0.960 0.000 0.781 150 P CB 0.622 31.506 31.700 -1.359 0.000 0.903 151 Q N 2.506 122.102 119.800 -0.342 0.000 2.275 151 Q HA 0.112 4.467 4.340 0.025 0.000 0.293 151 Q C 1.379 177.435 176.000 0.094 0.000 1.129 151 Q CA 1.765 57.556 55.803 -0.020 0.000 0.971 151 Q CB -0.312 28.479 28.738 0.088 0.000 1.098 151 Q HN 0.936 nan 8.270 nan 0.000 0.386 152 G N 3.343 112.198 108.800 0.090 0.000 2.218 152 G HA2 -0.244 3.731 3.960 0.025 0.000 0.216 152 G HA3 -0.244 3.731 3.960 0.025 0.000 0.216 152 G C -0.454 174.476 174.900 0.050 0.000 0.994 152 G CA -0.147 45.023 45.100 0.117 0.000 0.637 152 G HN 0.602 nan 8.290 nan 0.000 0.505 153 W N 2.826 123.917 121.300 -0.349 0.000 2.287 153 W HA 0.623 5.298 4.660 0.025 0.000 0.313 153 W C 1.331 177.677 176.519 -0.288 0.000 1.267 153 W CA -0.327 56.751 57.345 -0.444 0.000 1.201 153 W CB 0.941 29.952 29.460 -0.749 0.000 1.196 153 W HN 0.168 nan 8.180 nan 0.000 0.536 154 K N 3.160 123.021 120.400 -0.899 0.000 2.066 154 K HA -0.248 4.087 4.320 0.025 0.000 0.221 154 K C 1.747 177.600 176.600 -1.245 0.000 1.056 154 K CA 2.391 58.169 56.287 -0.848 0.000 0.950 154 K CB -0.863 31.329 32.500 -0.513 0.000 0.726 154 K HN 0.775 nan 8.250 nan 0.000 0.456 155 G N -0.733 106.664 108.800 -2.337 0.000 2.776 155 G HA2 -0.074 3.901 3.960 0.025 0.000 0.209 155 G HA3 -0.074 3.901 3.960 0.025 0.000 0.209 155 G C 1.075 175.055 174.900 -1.533 0.000 1.145 155 G CA 0.437 44.079 45.100 -2.430 0.000 0.791 155 G HN 0.304 nan 8.290 nan 0.000 0.530 156 S N 1.219 116.266 115.700 -1.087 0.000 2.395 156 S HA -0.007 4.477 4.470 0.025 0.000 0.225 156 S C -0.178 174.003 174.600 -0.698 0.000 1.027 156 S CA 0.755 58.516 58.200 -0.732 0.000 0.965 156 S CB -0.388 62.383 63.200 -0.715 0.000 0.812 156 S HN 0.287 nan 8.310 nan 0.000 0.482 157 P HA 0.089 nan 4.420 nan 0.000 0.216 157 P C 1.484 178.629 177.300 -0.258 0.000 1.153 157 P CA 1.157 64.088 63.100 -0.281 0.000 0.844 157 P CB -0.063 31.520 31.700 -0.195 0.000 0.787 158 A N -0.335 122.254 122.820 -0.385 0.000 1.858 158 A HA -0.169 4.166 4.320 0.025 0.000 0.216 158 A C 2.201 179.615 177.584 -0.283 0.000 1.190 158 A CA 1.463 53.309 52.037 -0.318 0.000 0.617 158 A CB -1.697 17.073 19.000 -0.383 0.000 0.827 158 A HN 0.078 nan 8.150 nan 0.000 0.443 159 I N -1.567 118.773 120.570 -0.383 0.000 2.361 159 I HA -0.236 3.949 4.170 0.025 0.000 0.251 159 I C 2.341 178.375 176.117 -0.139 0.000 1.133 159 I CA 1.446 62.596 61.300 -0.250 0.000 1.413 159 I CB -0.269 37.571 38.000 -0.268 0.000 1.073 159 I HN 0.544 nan 8.210 nan 0.000 0.424 160 F N 1.131 120.877 119.950 -0.339 0.000 2.128 160 F HA -0.250 4.292 4.527 0.025 0.000 0.295 160 F C 2.744 178.428 175.800 -0.194 0.000 1.100 160 F CA 1.400 59.234 58.000 -0.277 0.000 1.260 160 F CB -0.105 38.690 39.000 -0.343 0.000 1.009 160 F HN -0.017 nan 8.300 nan 0.000 0.476 161 Q N 0.198 119.751 119.800 -0.412 0.000 2.030 161 Q HA -0.257 4.098 4.340 0.025 0.000 0.204 161 Q C 2.449 178.255 176.000 -0.324 0.000 0.986 161 Q CA 2.109 57.639 55.803 -0.456 0.000 0.843 161 Q CB -0.502 28.077 28.738 -0.265 0.000 0.904 161 Q HN 0.504 nan 8.270 nan 0.000 0.420 162 S N -0.101 115.474 115.700 -0.209 0.000 2.380 162 S HA -0.239 4.246 4.470 0.025 0.000 0.229 162 S C 2.063 176.554 174.600 -0.181 0.000 1.050 162 S CA 2.172 60.283 58.200 -0.147 0.000 1.100 162 S CB -0.466 62.675 63.200 -0.099 0.000 0.984 162 S HN 0.479 nan 8.310 nan 0.000 0.434 163 S N 1.480 117.066 115.700 -0.191 0.000 2.378 163 S HA -0.176 4.309 4.470 0.025 0.000 0.221 163 S C 1.888 176.311 174.600 -0.295 0.000 1.037 163 S CA 1.856 59.940 58.200 -0.194 0.000 1.069 163 S CB -0.734 62.402 63.200 -0.107 0.000 1.006 163 S HN 0.581 nan 8.310 nan 0.000 0.423 164 M N 1.857 121.207 119.600 -0.416 0.000 2.146 164 M HA -0.166 4.329 4.480 0.025 0.000 0.256 164 M C 1.972 178.064 176.300 -0.346 0.000 1.075 164 M CA 1.769 56.797 55.300 -0.453 0.000 1.082 164 M CB -1.552 30.642 32.600 -0.677 0.000 1.355 164 M HN 0.303 nan 8.290 nan 0.000 0.402 165 T N 0.338 114.720 114.554 -0.287 0.000 2.674 165 T HA -0.158 4.207 4.350 0.025 0.000 0.265 165 T C 1.808 176.400 174.700 -0.179 0.000 1.039 165 T CA 1.773 63.755 62.100 -0.196 0.000 1.150 165 T CB -0.148 68.634 68.868 -0.144 0.000 0.864 165 T HN 0.452 nan 8.240 nan 0.000 0.427 166 K N 0.571 120.854 120.400 -0.195 0.000 2.032 166 K HA -0.028 4.306 4.320 0.025 0.000 0.209 166 K C 2.249 178.687 176.600 -0.269 0.000 1.048 166 K CA 1.295 57.470 56.287 -0.187 0.000 0.927 166 K CB -0.394 31.999 32.500 -0.179 0.000 0.712 166 K HN 0.353 nan 8.250 nan 0.000 0.441 167 I N 1.270 121.583 120.570 -0.429 0.000 2.286 167 I HA -0.277 3.908 4.170 0.025 0.000 0.248 167 I C 2.097 177.973 176.117 -0.400 0.000 1.115 167 I CA 1.232 62.133 61.300 -0.664 0.000 1.392 167 I CB -0.291 37.198 38.000 -0.852 0.000 1.065 167 I HN 0.157 nan 8.210 nan 0.000 0.418 168 L N 0.067 121.136 121.223 -0.256 0.000 2.313 168 L HA -0.100 4.255 4.340 0.025 0.000 0.214 168 L C 2.400 179.308 176.870 0.063 0.000 1.119 168 L CA 0.609 55.396 54.840 -0.087 0.000 0.809 168 L CB -0.584 41.404 42.059 -0.119 0.000 0.933 168 L HN 0.274 nan 8.230 nan 0.000 0.449 169 E N 0.936 121.139 120.200 0.005 0.000 2.108 169 E HA -0.259 4.106 4.350 0.025 0.000 0.203 169 E C -0.582 176.074 176.600 0.094 0.000 1.022 169 E CA 2.026 58.449 56.400 0.038 0.000 0.823 169 E CB -0.524 29.178 29.700 0.003 0.000 0.744 169 E HN 0.329 nan 8.360 nan 0.000 0.456 170 P HA -0.148 nan 4.420 nan 0.000 0.214 170 P C 1.080 178.470 177.300 0.149 0.000 1.162 170 P CA 1.138 64.324 63.100 0.143 0.000 0.879 170 P CB -0.200 31.617 31.700 0.196 0.000 0.786 171 F N 0.786 120.796 119.950 0.100 0.000 2.069 171 F HA -0.216 4.326 4.527 0.025 0.000 0.298 171 F C 2.287 178.109 175.800 0.037 0.000 1.113 171 F CA 1.641 59.685 58.000 0.073 0.000 1.214 171 F CB -0.346 38.764 39.000 0.183 0.000 0.978 171 F HN -0.289 nan 8.300 nan 0.000 0.474 172 R N 0.188 120.880 120.500 0.320 0.000 2.105 172 R HA -0.162 4.193 4.340 0.025 0.000 0.239 172 R C 2.176 178.502 176.300 0.043 0.000 1.135 172 R CA 1.375 57.580 56.100 0.176 0.000 0.967 172 R CB -0.427 29.957 30.300 0.139 0.000 0.861 172 R HN 0.251 nan 8.270 nan 0.000 0.442 173 K N 1.091 121.510 120.400 0.032 0.000 2.026 173 K HA -0.146 4.189 4.320 0.025 0.000 0.208 173 K C 2.024 178.592 176.600 -0.053 0.000 1.048 173 K CA 1.354 57.639 56.287 -0.004 0.000 0.929 173 K CB -0.207 32.297 32.500 0.006 0.000 0.713 173 K HN 0.369 nan 8.250 nan 0.000 0.439 174 Q N 0.683 120.422 119.800 -0.102 0.000 2.364 174 Q HA -0.092 4.263 4.340 0.025 0.000 0.209 174 Q C -0.113 175.750 176.000 -0.229 0.000 0.977 174 Q CA 0.863 56.557 55.803 -0.181 0.000 0.885 174 Q CB -0.137 28.445 28.738 -0.261 0.000 0.941 174 Q HN 0.502 nan 8.270 nan 0.000 0.464 175 N N -1.434 117.128 118.700 -0.229 0.000 2.976 175 N HA 0.113 4.868 4.740 0.025 0.000 0.220 175 N C -2.709 172.755 175.510 -0.077 0.000 1.428 175 N CA -0.925 52.016 53.050 -0.182 0.000 0.748 175 N CB 1.118 39.432 38.487 -0.288 0.000 1.484 175 N HN -0.169 nan 8.380 nan 0.000 0.578 176 P HA -0.214 nan 4.420 nan 0.000 0.216 176 P C 0.594 177.902 177.300 0.013 0.000 1.153 176 P CA 1.576 64.675 63.100 -0.002 0.000 0.858 176 P CB 0.006 31.702 31.700 -0.006 0.000 0.789 177 D N -0.485 119.918 120.400 0.005 0.000 2.368 177 D HA -0.027 4.628 4.640 0.025 0.000 0.250 177 D C 0.507 176.834 176.300 0.045 0.000 1.142 177 D CA 0.197 54.209 54.000 0.021 0.000 0.925 177 D CB -1.096 39.713 40.800 0.014 0.000 0.896 177 D HN 0.283 nan 8.370 nan 0.000 0.525 178 I N 0.837 121.442 120.570 0.058 0.000 2.448 178 I HA 0.141 4.326 4.170 0.025 0.000 0.281 178 I C -0.627 175.559 176.117 0.115 0.000 1.027 178 I CA -1.107 60.257 61.300 0.105 0.000 1.111 178 I CB 2.238 40.331 38.000 0.154 0.000 1.236 178 I HN -0.271 nan 8.210 nan 0.000 0.452 179 V N 7.650 127.618 119.914 0.090 0.000 2.488 179 V HA 0.310 4.445 4.120 0.025 0.000 0.277 179 V C 0.216 176.355 176.094 0.074 0.000 1.046 179 V CA 0.014 62.355 62.300 0.068 0.000 0.986 179 V CB 1.166 33.007 31.823 0.031 0.000 0.989 179 V HN 0.449 nan 8.190 nan 0.000 0.475 180 I N 5.793 126.406 120.570 0.071 0.000 2.411 180 I HA 0.359 4.543 4.170 0.025 0.000 0.284 180 I C -0.779 175.389 176.117 0.084 0.000 1.012 180 I CA -0.508 60.821 61.300 0.047 0.000 1.119 180 I CB 1.298 39.297 38.000 -0.001 0.000 1.261 180 I HN 0.600 nan 8.210 nan 0.000 0.448 181 Y N 6.347 126.596 120.300 -0.084 0.000 2.326 181 Y HA 0.359 4.924 4.550 0.025 0.000 0.337 181 Y C 0.023 175.885 175.900 -0.064 0.000 1.023 181 Y CA -0.541 57.507 58.100 -0.088 0.000 1.143 181 Y CB 1.066 39.437 38.460 -0.150 0.000 1.183 181 Y HN 0.525 nan 8.280 nan 0.000 0.485 182 Q N 5.914 125.485 119.800 -0.381 0.000 2.303 182 Q HA 0.254 4.609 4.340 0.025 0.000 0.257 182 Q C -2.074 173.531 176.000 -0.659 0.000 0.941 182 Q CA -0.649 54.896 55.803 -0.430 0.000 0.931 182 Q CB 1.088 29.664 28.738 -0.270 0.000 1.215 182 Q HN 0.762 nan 8.270 nan 0.000 0.437 183 Y N 5.299 125.251 120.300 -0.580 0.000 2.275 183 Y HA 0.234 4.799 4.550 0.025 0.000 0.319 183 Y C -0.293 175.530 175.900 -0.128 0.000 1.204 183 Y CA -0.539 57.314 58.100 -0.411 0.000 1.136 183 Y CB 0.618 38.749 38.460 -0.547 0.000 1.228 183 Y HN 0.932 nan 8.280 nan 0.000 0.413 184 M N 2.183 121.351 119.600 -0.719 0.000 7.319 184 M HA -0.361 4.134 4.480 0.025 0.000 0.313 184 M C 0.077 176.333 176.300 -0.074 0.000 0.480 184 M CA 2.543 57.568 55.300 -0.459 0.000 1.311 184 M CB -1.004 31.242 32.600 -0.589 0.000 0.421 184 M HN 0.787 nan 8.290 nan 0.000 0.747 185 D N 0.538 120.900 120.400 -0.064 0.000 2.340 185 D HA 0.215 4.870 4.640 0.025 0.000 0.217 185 D C -0.681 175.640 176.300 0.035 0.000 1.081 185 D CA 0.342 54.347 54.000 0.008 0.000 0.842 185 D CB -0.146 40.592 40.800 -0.103 0.000 0.934 185 D HN 0.301 nan 8.370 nan 0.000 0.511 186 D N 0.111 120.524 120.400 0.022 0.000 2.198 186 D HA 0.413 5.068 4.640 0.025 0.000 0.247 186 D C 0.270 176.534 176.300 -0.060 0.000 1.010 186 D CA -0.358 53.645 54.000 0.005 0.000 0.880 186 D CB 2.205 43.028 40.800 0.037 0.000 1.209 186 D HN -0.075 nan 8.370 nan 0.000 0.451 190 G N 2.193 111.091 108.800 0.162 0.000 2.630 190 G HA2 0.989 4.964 3.960 0.025 0.000 0.296 190 G HA3 0.989 4.964 3.960 0.025 0.000 0.296 190 G C -0.633 174.410 174.900 0.237 0.000 1.285 190 G CA -0.056 45.180 45.100 0.227 0.000 0.958 190 G HN 1.501 nan 8.290 nan 0.000 0.479 191 S N -1.435 114.408 115.700 0.237 0.000 2.661 191 S HA 0.497 4.982 4.470 0.025 0.000 0.268 191 S C -1.273 173.399 174.600 0.120 0.000 1.162 191 S CA -0.660 57.660 58.200 0.199 0.000 0.817 191 S CB 2.006 65.395 63.200 0.314 0.000 1.141 191 S HN 0.322 nan 8.310 nan 0.000 0.477 192 D N 0.598 121.056 120.400 0.097 0.000 2.462 192 D HA 0.361 5.016 4.640 0.025 0.000 0.221 192 D C 0.226 176.565 176.300 0.065 0.000 1.173 192 D CA 0.001 54.037 54.000 0.060 0.000 0.831 192 D CB 0.161 40.985 40.800 0.039 0.000 1.001 192 D HN 0.430 nan 8.370 nan 0.000 0.499 193 L N 0.636 121.922 121.223 0.105 0.000 2.475 193 L HA 0.185 4.540 4.340 0.025 0.000 0.253 193 L C 1.130 178.052 176.870 0.086 0.000 1.198 193 L CA -0.625 54.274 54.840 0.098 0.000 0.814 193 L CB 0.581 42.719 42.059 0.132 0.000 1.134 193 L HN -0.220 nan 8.230 nan 0.000 0.478 194 E N 1.214 121.457 120.200 0.072 0.000 2.383 194 E HA 0.014 4.379 4.350 0.025 0.000 0.264 194 E C 1.182 177.832 176.600 0.084 0.000 1.050 194 E CA -0.052 56.383 56.400 0.057 0.000 0.896 194 E CB 1.239 30.966 29.700 0.045 0.000 0.982 194 E HN 0.619 nan 8.360 nan 0.000 0.424 195 I N -0.216 120.388 120.570 0.058 0.000 2.290 195 I HA -0.251 3.934 4.170 0.025 0.000 0.253 195 I C 1.564 177.750 176.117 0.115 0.000 1.112 195 I CA 2.142 63.485 61.300 0.071 0.000 1.377 195 I CB -0.428 37.592 38.000 0.033 0.000 1.060 195 I HN 0.454 nan 8.210 nan 0.000 0.428 196 G N 0.577 109.429 108.800 0.086 0.000 2.404 196 G HA2 -0.202 3.773 3.960 0.025 0.000 0.214 196 G HA3 -0.202 3.773 3.960 0.025 0.000 0.214 196 G C 1.464 176.418 174.900 0.090 0.000 1.189 196 G CA 0.804 45.951 45.100 0.079 0.000 0.789 196 G HN 0.495 nan 8.290 nan 0.000 0.533 197 Q N -0.624 119.228 119.800 0.087 0.000 2.170 197 Q HA -0.046 4.309 4.340 0.025 0.000 0.203 197 Q C 2.092 178.149 176.000 0.095 0.000 0.976 197 Q CA 1.525 57.373 55.803 0.075 0.000 0.858 197 Q CB -0.346 28.429 28.738 0.061 0.000 0.907 197 Q HN 0.792 nan 8.270 nan 0.000 0.433 198 H N 0.523 119.626 119.070 0.053 0.000 2.270 198 H HA -0.037 4.534 4.556 0.025 0.000 0.299 198 H C 2.131 177.506 175.328 0.077 0.000 1.077 198 H CA 1.820 57.909 56.048 0.069 0.000 1.294 198 H CB 0.096 29.896 29.762 0.064 0.000 1.371 198 H HN 0.016 nan 8.280 nan 0.000 0.491 199 R N 0.043 120.671 120.500 0.213 0.000 2.133 199 R HA -0.159 4.196 4.340 0.025 0.000 0.247 199 R C 1.796 178.138 176.300 0.070 0.000 1.151 199 R CA 2.154 58.341 56.100 0.145 0.000 0.971 199 R CB -0.777 29.602 30.300 0.132 0.000 0.866 199 R HN 0.451 nan 8.270 nan 0.000 0.447 200 T N 1.496 116.087 114.554 0.062 0.000 2.737 200 T HA -0.060 4.305 4.350 0.025 0.000 0.265 200 T C 1.779 176.507 174.700 0.047 0.000 1.038 200 T CA 1.172 63.302 62.100 0.050 0.000 1.144 200 T CB -0.050 68.845 68.868 0.045 0.000 0.866 200 T HN 0.193 nan 8.240 nan 0.000 0.434 201 K N 0.770 121.187 120.400 0.027 0.000 2.097 201 K HA 0.047 4.381 4.320 0.025 0.000 0.206 201 K C 2.198 178.853 176.600 0.091 0.000 1.049 201 K CA 0.780 57.108 56.287 0.068 0.000 0.933 201 K CB -0.722 31.796 32.500 0.031 0.000 0.717 201 K HN 0.266 nan 8.250 nan 0.000 0.442 202 I N 1.628 122.178 120.570 -0.034 0.000 2.163 202 I HA -0.280 3.905 4.170 0.025 0.000 0.243 202 I C 2.369 178.503 176.117 0.029 0.000 1.085 202 I CA 1.471 62.752 61.300 -0.031 0.000 1.347 202 I CB -0.317 37.668 38.000 -0.024 0.000 1.044 202 I HN 0.169 nan 8.210 nan 0.000 0.408 203 E N 0.406 120.637 120.200 0.052 0.000 2.204 203 E HA -0.275 4.090 4.350 0.025 0.000 0.195 203 E C 2.060 178.715 176.600 0.092 0.000 0.990 203 E CA 1.542 57.981 56.400 0.065 0.000 0.821 203 E CB -0.211 29.526 29.700 0.062 0.000 0.750 203 E HN 0.566 nan 8.360 nan 0.000 0.477 204 E N -0.167 120.112 120.200 0.131 0.000 2.028 204 E HA -0.155 4.210 4.350 0.025 0.000 0.191 204 E C 2.157 178.912 176.600 0.259 0.000 0.988 204 E CA 1.031 57.549 56.400 0.197 0.000 0.799 204 E CB -0.261 29.578 29.700 0.231 0.000 0.755 204 E HN 0.405 nan 8.360 nan 0.000 0.447 205 L N 0.899 122.256 121.223 0.224 0.000 1.994 205 L HA -0.225 4.130 4.340 0.025 0.000 0.208 205 L C 2.867 179.719 176.870 -0.031 0.000 1.071 205 L CA 1.756 56.516 54.840 -0.135 0.000 0.745 205 L CB -0.366 41.302 42.059 -0.651 0.000 0.892 205 L HN 0.172 nan 8.230 nan 0.000 0.431 206 R N -0.383 120.108 120.500 -0.015 0.000 2.134 206 R HA -0.293 4.062 4.340 0.025 0.000 0.248 206 R C 2.258 178.599 176.300 0.068 0.000 1.143 206 R CA 2.497 58.607 56.100 0.016 0.000 0.957 206 R CB -0.276 30.044 30.300 0.033 0.000 0.867 206 R HN 0.540 nan 8.270 nan 0.000 0.441 207 Q N -1.527 118.338 119.800 0.108 0.000 2.172 207 Q HA -0.186 4.168 4.340 0.025 0.000 0.200 207 Q C 2.011 178.142 176.000 0.220 0.000 0.964 207 Q CA 1.445 57.330 55.803 0.136 0.000 0.855 207 Q CB -0.112 28.698 28.738 0.120 0.000 0.918 207 Q HN 0.644 nan 8.270 nan 0.000 0.444 208 H N 0.577 119.725 119.070 0.130 0.000 2.321 208 H HA -0.133 4.438 4.556 0.025 0.000 0.300 208 H C 2.093 177.583 175.328 0.270 0.000 1.087 208 H CA 1.062 57.235 56.048 0.209 0.000 1.319 208 H CB 0.096 29.978 29.762 0.200 0.000 1.379 208 H HN 0.161 nan 8.280 nan 0.000 0.501 209 L N 0.552 121.845 121.223 0.116 0.000 1.971 209 L HA -0.268 4.087 4.340 0.025 0.000 0.215 209 L C 2.779 179.763 176.870 0.190 0.000 1.072 209 L CA 0.885 55.754 54.840 0.048 0.000 0.758 209 L CB -0.567 41.486 42.059 -0.010 0.000 0.889 209 L HN 0.418 nan 8.230 nan 0.000 0.433 210 L N -0.112 121.202 121.223 0.150 0.000 2.137 210 L HA -0.277 4.078 4.340 0.025 0.000 0.213 210 L C 2.657 179.608 176.870 0.134 0.000 1.085 210 L CA 1.688 56.605 54.840 0.128 0.000 0.760 210 L CB -0.973 41.145 42.059 0.098 0.000 0.893 210 L HN 0.402 nan 8.230 nan 0.000 0.434 211 R N -1.424 119.187 120.500 0.185 0.000 2.285 211 R HA -0.188 4.167 4.340 0.025 0.000 0.213 211 R C 1.159 177.360 176.300 -0.164 0.000 1.068 211 R CA 0.943 57.067 56.100 0.040 0.000 1.004 211 R CB 0.041 30.399 30.300 0.098 0.000 0.873 211 R HN 0.363 nan 8.270 nan 0.000 0.467 212 W N -1.457 119.865 121.300 0.038 0.000 2.862 212 W HA 0.348 5.023 4.660 0.025 0.000 0.376 212 W C 1.085 177.622 176.519 0.030 0.000 1.028 212 W CA 0.385 57.745 57.345 0.025 0.000 1.757 212 W CB 0.873 30.327 29.460 -0.010 0.000 1.128 212 W HN 0.201 nan 8.180 nan 0.000 0.566 213 G N 0.350 109.262 108.800 0.188 0.000 2.213 213 G HA2 -0.281 3.694 3.960 0.025 0.000 0.226 213 G HA3 -0.281 3.694 3.960 0.025 0.000 0.226 213 G C 0.143 175.119 174.900 0.128 0.000 0.992 213 G CA -0.324 44.857 45.100 0.135 0.000 0.632 213 G HN 0.089 nan 8.290 nan 0.000 0.511 214 L N 3.378 124.687 121.223 0.144 0.000 2.462 214 L HA 0.306 4.661 4.340 0.025 0.000 0.283 214 L C 1.260 178.181 176.870 0.086 0.000 1.166 214 L CA 0.426 55.335 54.840 0.115 0.000 0.964 214 L CB 0.168 42.297 42.059 0.115 0.000 1.294 214 L HN 0.346 nan 8.230 nan 0.000 0.449 215 T N -1.214 113.384 114.554 0.073 0.000 3.416 215 T HA -0.016 4.349 4.350 0.025 0.000 0.247 215 T C 0.648 175.376 174.700 0.048 0.000 0.973 215 T CA -0.528 61.606 62.100 0.057 0.000 1.166 215 T CB -0.278 68.618 68.868 0.047 0.000 1.040 215 T HN 0.522 nan 8.240 nan 0.000 0.746 216 T N 5.660 120.243 114.554 0.048 0.000 2.902 216 T HA 0.213 4.578 4.350 0.025 0.000 0.301 216 T C -1.531 173.196 174.700 0.045 0.000 1.012 216 T CA -1.616 60.508 62.100 0.041 0.000 1.151 216 T CB -0.066 68.823 68.868 0.034 0.000 0.946 216 T HN 0.543 nan 8.240 nan 0.000 0.542 217 P HA -0.034 nan 4.420 nan 0.000 0.272 217 P C 0.014 177.372 177.300 0.097 0.000 1.210 217 P CA -0.038 63.104 63.100 0.070 0.000 0.789 217 P CB 0.473 32.210 31.700 0.061 0.000 0.849 218 D N -0.148 120.337 120.400 0.142 0.000 2.376 218 D HA 0.050 4.705 4.640 0.025 0.000 0.268 218 D C 1.357 177.717 176.300 0.100 0.000 1.252 218 D CA -0.004 54.067 54.000 0.119 0.000 1.041 218 D CB 0.486 41.368 40.800 0.137 0.000 1.109 218 D HN 0.233 nan 8.370 nan 0.000 0.552 219 K N -0.836 119.601 120.400 0.061 0.000 2.202 219 K HA 0.060 4.395 4.320 0.025 0.000 0.201 219 K C 1.983 178.596 176.600 0.021 0.000 1.051 219 K CA 0.312 56.627 56.287 0.047 0.000 0.977 219 K CB 0.163 32.682 32.500 0.032 0.000 0.792 219 K HN 0.223 nan 8.250 nan 0.000 0.469 220 K N 0.462 120.840 120.400 -0.036 0.000 2.032 220 K HA -0.155 4.180 4.320 0.025 0.000 0.209 220 K C 1.967 178.476 176.600 -0.152 0.000 1.048 220 K CA 1.360 57.566 56.287 -0.135 0.000 0.927 220 K CB -0.197 32.147 32.500 -0.261 0.000 0.712 220 K HN 0.293 nan 8.250 nan 0.000 0.441 221 H N 0.677 119.769 119.070 0.037 0.000 2.436 221 H HA 0.036 4.607 4.556 0.025 0.000 0.294 221 H C 0.635 175.996 175.328 0.056 0.000 1.048 221 H CA 0.384 56.457 56.048 0.041 0.000 1.353 221 H CB 0.024 29.806 29.762 0.035 0.000 1.414 221 H HN 0.162 nan 8.280 nan 0.000 0.536 222 Q N 2.090 121.988 119.800 0.163 0.000 3.089 222 Q HA -0.145 4.210 4.340 0.025 0.000 0.398 222 Q C 0.022 176.108 176.000 0.144 0.000 1.125 222 Q CA 1.153 57.037 55.803 0.135 0.000 1.180 222 Q CB 0.253 29.053 28.738 0.103 0.000 1.134 222 Q HN 0.410 nan 8.270 nan 0.000 0.478 223 K N 3.086 123.588 120.400 0.170 0.000 2.164 223 K HA 0.488 4.823 4.320 0.025 0.000 0.258 223 K C -0.302 176.481 176.600 0.305 0.000 0.951 223 K CA -0.504 55.923 56.287 0.233 0.000 0.844 223 K CB 1.345 33.996 32.500 0.251 0.000 1.099 223 K HN 0.500 nan 8.250 nan 0.000 0.435 224 E N 1.537 121.912 120.200 0.291 0.000 2.430 224 E HA 0.289 4.654 4.350 0.025 0.000 0.279 224 E C -2.767 173.644 176.600 -0.315 0.000 1.003 224 E CA -2.249 54.233 56.400 0.137 0.000 0.801 224 E CB 1.828 31.566 29.700 0.063 0.000 1.313 224 E HN 0.263 nan 8.360 nan 0.000 0.459 225 P HA 0.033 nan 4.420 nan 0.000 0.267 225 P C -2.220 174.897 177.300 -0.305 0.000 1.200 225 P CA -0.507 62.090 63.100 -0.839 0.000 0.772 225 P CB -0.147 31.291 31.700 -0.438 0.000 0.855 226 P HA 0.275 nan 4.420 nan 0.000 0.276 226 P C -1.130 175.928 177.300 -0.403 0.000 1.261 226 P CA 0.006 62.947 63.100 -0.265 0.000 0.800 226 P CB 0.574 32.241 31.700 -0.055 0.000 1.066 227 F N -0.746 119.240 119.950 0.059 0.000 2.508 227 F HA 0.392 4.934 4.527 0.025 0.000 0.325 227 F C 0.487 176.366 175.800 0.132 0.000 1.090 227 F CA -0.959 57.096 58.000 0.092 0.000 0.945 227 F CB 1.194 40.233 39.000 0.064 0.000 1.156 227 F HN 0.002 nan 8.300 nan 0.000 0.463 228 L N 3.172 124.619 121.223 0.373 0.000 2.261 228 L HA 0.215 4.570 4.340 0.025 0.000 0.289 228 L C -0.824 176.285 176.870 0.397 0.000 1.059 228 L CA -0.150 54.865 54.840 0.291 0.000 0.816 228 L CB 0.629 42.799 42.059 0.185 0.000 1.191 228 L HN 0.608 nan 8.230 nan 0.000 0.431 229 W N 6.671 128.024 121.300 0.089 0.000 2.538 229 W HA 0.355 5.029 4.660 0.024 0.000 0.322 229 W C 0.073 176.628 176.519 0.059 0.000 1.028 229 W CA -0.698 56.659 57.345 0.020 0.000 1.228 229 W CB 1.589 31.030 29.460 -0.031 0.000 1.356 229 W HN 0.550 nan 8.180 nan 0.000 0.452 230 M N 2.490 121.854 119.600 -0.394 0.000 7.319 230 M HA -0.321 4.174 4.480 0.025 0.000 0.312 230 M C 1.341 177.638 176.300 -0.005 0.000 0.480 230 M CA 2.360 57.535 55.300 -0.208 0.000 1.311 230 M CB -1.600 30.917 32.600 -0.138 0.000 0.421 230 M HN 0.606 nan 8.290 nan 0.000 0.892 231 G N -0.721 108.170 108.800 0.152 0.000 3.233 231 G HA2 0.381 4.356 3.960 0.025 0.000 0.227 231 G HA3 0.381 4.356 3.960 0.025 0.000 0.227 231 G C -0.670 174.141 174.900 -0.149 0.000 1.175 231 G CA 0.069 45.069 45.100 -0.167 0.000 0.781 231 G HN 0.372 nan 8.290 nan 0.000 0.542 232 Y N -0.371 119.964 120.300 0.058 0.000 2.602 232 Y HA 0.593 5.158 4.550 0.024 0.000 0.330 232 Y C 0.287 176.266 175.900 0.132 0.000 1.114 232 Y CA -1.775 56.395 58.100 0.116 0.000 1.182 232 Y CB 1.279 39.775 38.460 0.060 0.000 1.305 232 Y HN -0.081 nan 8.280 nan 0.000 0.502 233 E N 1.240 121.620 120.200 0.301 0.000 2.165 233 E HA 0.407 4.772 4.350 0.025 0.000 0.266 233 E C -1.636 174.960 176.600 -0.006 0.000 0.889 233 E CA -0.789 55.678 56.400 0.110 0.000 0.756 233 E CB 1.309 31.029 29.700 0.034 0.000 1.131 233 E HN 0.267 nan 8.360 nan 0.000 0.411 234 L N 4.618 125.857 121.223 0.026 0.000 2.275 234 L HA 0.284 4.639 4.340 0.025 0.000 0.288 234 L C -0.188 176.622 176.870 -0.100 0.000 1.046 234 L CA -0.311 54.586 54.840 0.095 0.000 0.805 234 L CB 0.410 42.648 42.059 0.298 0.000 1.193 234 L HN 0.477 nan 8.230 nan 0.000 0.426 235 H N 4.202 123.453 119.070 0.301 0.000 2.569 235 H HA 0.373 4.943 4.556 0.024 0.000 0.357 235 H C -1.786 173.744 175.328 0.336 0.000 1.153 235 H CA -1.996 54.159 56.048 0.178 0.000 1.193 235 H CB 1.602 31.424 29.762 0.099 0.000 1.602 235 H HN 0.347 nan 8.280 nan 0.000 0.523 236 P HA -0.117 nan 4.420 nan 0.000 0.226 236 P C 0.498 178.021 177.300 0.371 0.000 1.153 236 P CA 1.123 64.398 63.100 0.291 0.000 0.777 236 P CB 0.522 32.303 31.700 0.136 0.000 0.794 237 D N -0.846 119.754 120.400 0.333 0.000 2.379 237 D HA 0.014 4.669 4.640 0.025 0.000 0.218 237 D C 1.060 177.474 176.300 0.189 0.000 1.006 237 D CA 0.801 54.944 54.000 0.239 0.000 0.893 237 D CB 0.131 40.990 40.800 0.097 0.000 1.019 237 D HN 0.236 nan 8.370 nan 0.000 0.503 238 K N -0.584 119.865 120.400 0.081 0.000 2.580 238 K HA 0.246 4.580 4.320 0.025 0.000 0.288 238 K C -1.461 175.023 176.600 -0.194 0.000 1.041 238 K CA -0.815 55.246 56.287 -0.376 0.000 0.855 238 K CB 1.067 33.393 32.500 -0.291 0.000 1.543 238 K HN 0.207 nan 8.250 nan 0.000 0.388 239 W N 0.087 121.261 121.300 -0.210 0.000 2.992 239 W HA 0.681 5.355 4.660 0.023 0.000 0.342 239 W C -1.209 175.401 176.519 0.153 0.000 1.176 239 W CA -0.994 56.342 57.345 -0.014 0.000 1.118 239 W CB 0.706 30.157 29.460 -0.016 0.000 1.457 239 W HN 0.698 nan 8.180 nan 0.000 0.573 240 T N -1.436 113.417 114.554 0.498 0.000 2.903 240 T HA 0.501 4.866 4.350 0.025 0.000 0.299 240 T C -1.083 173.920 174.700 0.504 0.000 1.093 240 T CA -0.715 61.633 62.100 0.414 0.000 1.002 240 T CB 2.001 71.063 68.868 0.323 0.000 1.127 240 T HN 0.354 nan 8.240 nan 0.000 0.488 241 V N 2.683 122.823 119.914 0.378 0.000 2.455 241 V HA 0.229 4.364 4.120 0.025 0.000 0.273 241 V C 0.867 177.034 176.094 0.122 0.000 1.045 241 V CA -0.501 61.897 62.300 0.163 0.000 0.976 241 V CB 1.015 32.877 31.823 0.064 0.000 0.993 241 V HN 0.989 nan 8.190 nan 0.000 0.475 242 Q N 6.545 126.375 119.800 0.049 0.000 2.275 242 Q HA 0.027 4.382 4.340 0.025 0.000 0.293 242 Q C -2.184 173.842 176.000 0.045 0.000 1.129 242 Q CA -1.044 54.783 55.803 0.040 0.000 0.971 242 Q CB 0.442 29.166 28.738 -0.024 0.000 1.098 242 Q HN 0.508 nan 8.270 nan 0.000 0.386 243 P HA -0.055 nan 4.420 nan 0.000 0.262 243 P C -0.631 176.686 177.300 0.028 0.000 1.182 243 P CA 0.433 63.586 63.100 0.088 0.000 0.761 243 P CB 0.376 32.121 31.700 0.075 0.000 0.795 244 I N 3.883 124.465 120.570 0.020 0.000 2.428 244 I HA 0.359 4.544 4.170 0.025 0.000 0.296 244 I C -0.578 175.517 176.117 -0.036 0.000 0.985 244 I CA -1.020 60.262 61.300 -0.031 0.000 1.260 244 I CB 1.213 39.194 38.000 -0.033 0.000 1.389 244 I HN 0.067 nan 8.210 nan 0.000 0.484 245 V N 6.452 126.347 119.914 -0.031 0.000 2.350 245 V HA 0.477 4.612 4.120 0.025 0.000 0.285 245 V C -0.487 175.607 176.094 0.000 0.000 1.014 245 V CA -0.701 61.589 62.300 -0.016 0.000 0.831 245 V CB 1.031 32.848 31.823 -0.010 0.000 1.000 245 V HN 0.596 nan 8.190 nan 0.000 0.433 246 L N 7.794 129.024 121.223 0.011 0.000 2.313 246 L HA 0.467 4.822 4.340 0.025 0.000 0.282 246 L C -1.559 175.367 176.870 0.092 0.000 1.092 246 L CA -1.402 53.471 54.840 0.054 0.000 0.831 246 L CB 1.117 43.200 42.059 0.041 0.000 1.159 246 L HN 0.511 nan 8.230 nan 0.000 0.442 247 P HA 0.151 nan 4.420 nan 0.000 0.272 247 P C -0.986 176.417 177.300 0.171 0.000 1.230 247 P CA -0.388 62.767 63.100 0.093 0.000 0.788 247 P CB 0.972 32.687 31.700 0.025 0.000 0.949 248 E N 1.522 121.753 120.200 0.051 0.000 2.183 248 E HA 0.485 4.850 4.350 0.025 0.000 0.271 248 E C -0.373 176.158 176.600 -0.116 0.000 0.919 248 E CA -0.739 55.714 56.400 0.088 0.000 0.781 248 E CB 2.145 31.883 29.700 0.064 0.000 1.140 248 E HN 0.393 nan 8.360 nan 0.000 0.402 249 K N 0.887 121.190 120.400 -0.162 0.000 2.533 249 K HA 0.291 4.626 4.320 0.025 0.000 0.284 249 K C -0.864 175.606 176.600 -0.217 0.000 1.025 249 K CA -0.755 55.286 56.287 -0.411 0.000 0.900 249 K CB 1.396 33.275 32.500 -1.037 0.000 1.519 249 K HN 0.254 nan 8.250 nan 0.000 0.432 250 D N 0.138 120.402 120.400 -0.226 0.000 2.469 250 D HA 0.079 4.734 4.640 0.025 0.000 0.215 250 D C -0.793 175.450 176.300 -0.095 0.000 1.154 250 D CA 0.433 54.382 54.000 -0.085 0.000 0.832 250 D CB 1.119 41.883 40.800 -0.060 0.000 1.008 250 D HN 0.266 nan 8.370 nan 0.000 0.506 251 S N 0.338 115.886 115.700 -0.254 0.000 2.545 251 S HA 0.309 4.794 4.470 0.025 0.000 0.259 251 S C -2.053 172.386 174.600 -0.269 0.000 1.092 251 S CA -0.660 57.445 58.200 -0.159 0.000 1.054 251 S CB -0.065 63.064 63.200 -0.120 0.000 1.146 251 S HN 0.042 nan 8.310 nan 0.000 0.447 252 W N 4.177 125.474 121.300 -0.005 0.000 2.294 252 W HA 0.445 5.121 4.660 0.026 0.000 0.314 252 W C 1.104 177.620 176.519 -0.004 0.000 1.044 252 W CA -0.546 56.796 57.345 -0.005 0.000 1.284 252 W CB 1.287 30.743 29.460 -0.006 0.000 1.231 252 W HN 0.670 nan 8.180 nan 0.000 0.419 253 T N -1.688 112.976 114.554 0.183 0.000 2.771 253 T HA 0.235 4.600 4.350 0.025 0.000 0.290 253 T C 1.000 175.780 174.700 0.133 0.000 1.005 253 T CA -0.567 61.604 62.100 0.118 0.000 0.944 253 T CB 0.732 69.637 68.868 0.062 0.000 1.147 253 T HN 0.152 nan 8.240 nan 0.000 0.534 254 V N 1.516 121.481 119.914 0.084 0.000 2.255 254 V HA -0.139 3.996 4.120 0.025 0.000 0.243 254 V C 2.748 178.886 176.094 0.073 0.000 1.038 254 V CA 2.119 64.461 62.300 0.069 0.000 1.008 254 V CB -1.451 30.399 31.823 0.045 0.000 0.645 254 V HN 0.875 nan 8.190 nan 0.000 0.449 255 N N 0.305 119.041 118.700 0.061 0.000 2.036 255 N HA -0.275 4.480 4.740 0.025 0.000 0.199 255 N C 1.534 177.095 175.510 0.085 0.000 1.036 255 N CA 1.853 54.938 53.050 0.057 0.000 0.870 255 N CB -0.311 38.201 38.487 0.042 0.000 1.055 255 N HN 0.479 nan 8.380 nan 0.000 0.436 256 D N 0.716 121.185 120.400 0.116 0.000 2.170 256 D HA -0.179 4.476 4.640 0.025 0.000 0.193 256 D C 1.879 178.333 176.300 0.256 0.000 1.004 256 D CA 1.082 55.201 54.000 0.199 0.000 0.860 256 D CB -0.333 40.619 40.800 0.253 0.000 0.931 256 D HN 0.425 nan 8.370 nan 0.000 0.448 257 I N 0.310 120.994 120.570 0.189 0.000 2.500 257 I HA -0.197 3.988 4.170 0.025 0.000 0.252 257 I C 2.380 178.520 176.117 0.038 0.000 1.142 257 I CA 0.705 62.052 61.300 0.078 0.000 1.451 257 I CB -0.170 37.844 38.000 0.022 0.000 1.093 257 I HN -0.012 nan 8.210 nan 0.000 0.430 258 Q N 0.819 120.651 119.800 0.052 0.000 1.984 258 Q HA -0.104 4.250 4.340 0.025 0.000 0.196 258 Q C 2.151 178.177 176.000 0.044 0.000 0.975 258 Q CA 0.853 56.679 55.803 0.037 0.000 0.827 258 Q CB -0.046 28.714 28.738 0.036 0.000 0.894 258 Q HN 0.224 nan 8.270 nan 0.000 0.438 259 K N 0.888 121.320 120.400 0.053 0.000 2.189 259 K HA -0.214 4.121 4.320 0.025 0.000 0.207 259 K C 2.037 178.668 176.600 0.052 0.000 1.046 259 K CA 0.954 57.270 56.287 0.049 0.000 0.928 259 K CB -0.536 31.994 32.500 0.050 0.000 0.720 259 K HN 0.163 nan 8.250 nan 0.000 0.458 260 L N 0.733 121.995 121.223 0.065 0.000 2.023 260 L HA -0.101 4.254 4.340 0.025 0.000 0.205 260 L C 2.166 179.051 176.870 0.025 0.000 1.073 260 L CA 1.326 56.198 54.840 0.053 0.000 0.745 260 L CB -0.614 41.476 42.059 0.051 0.000 0.900 260 L HN -0.125 nan 8.230 nan 0.000 0.435 261 V N 0.695 120.617 119.914 0.012 0.000 2.380 261 V HA -0.257 3.878 4.120 0.025 0.000 0.251 261 V C 2.602 178.720 176.094 0.040 0.000 1.063 261 V CA 1.751 64.057 62.300 0.010 0.000 1.055 261 V CB -1.914 29.911 31.823 0.003 0.000 0.657 261 V HN 0.663 nan 8.190 nan 0.000 0.455 262 G N 0.121 108.951 108.800 0.050 0.000 2.552 262 G HA2 -0.268 3.707 3.960 0.025 0.000 0.216 262 G HA3 -0.268 3.707 3.960 0.025 0.000 0.216 262 G C 1.565 176.528 174.900 0.105 0.000 1.240 262 G CA 1.066 46.210 45.100 0.074 0.000 0.796 262 G HN 0.476 nan 8.290 nan 0.000 0.568 263 K N 0.025 120.469 120.400 0.073 0.000 2.077 263 K HA -0.133 4.202 4.320 0.025 0.000 0.213 263 K C 2.567 179.246 176.600 0.131 0.000 1.051 263 K CA 1.363 57.692 56.287 0.070 0.000 0.929 263 K CB -0.442 32.066 32.500 0.013 0.000 0.715 263 K HN 0.260 nan 8.250 nan 0.000 0.451 264 L N 1.333 122.608 121.223 0.087 0.000 2.046 264 L HA -0.212 4.143 4.340 0.025 0.000 0.208 264 L C 2.484 179.422 176.870 0.113 0.000 1.077 264 L CA 1.043 55.930 54.840 0.079 0.000 0.747 264 L CB -0.537 41.537 42.059 0.025 0.000 0.896 264 L HN 0.345 nan 8.230 nan 0.000 0.432 265 N N -0.475 118.291 118.700 0.110 0.000 2.149 265 N HA -0.272 4.483 4.740 0.025 0.000 0.188 265 N C 1.850 177.437 175.510 0.127 0.000 1.019 265 N CA 1.561 54.668 53.050 0.095 0.000 0.857 265 N CB -0.163 38.375 38.487 0.084 0.000 0.997 265 N HN 0.418 nan 8.380 nan 0.000 0.426 266 W N 1.603 122.910 121.300 0.012 0.000 2.355 266 W HA -0.057 4.619 4.660 0.026 0.000 0.309 266 W C 2.535 179.068 176.519 0.023 0.000 1.206 266 W CA 2.303 59.656 57.345 0.013 0.000 1.284 266 W CB -0.441 29.022 29.460 0.005 0.000 1.145 266 W HN 0.140 nan 8.180 nan 0.000 0.502 267 A N -0.223 122.885 122.820 0.480 0.000 1.940 267 A HA -0.245 4.090 4.320 0.025 0.000 0.219 267 A C 1.946 179.650 177.584 0.200 0.000 1.176 267 A CA 2.259 54.550 52.037 0.424 0.000 0.631 267 A CB -1.305 17.882 19.000 0.312 0.000 0.814 267 A HN 0.276 nan 8.150 nan 0.000 0.446 268 S N -0.139 115.617 115.700 0.093 0.000 2.413 268 S HA -0.262 4.223 4.470 0.025 0.000 0.237 268 S C 2.063 176.620 174.600 -0.071 0.000 1.044 268 S CA 1.583 59.794 58.200 0.017 0.000 1.024 268 S CB -0.345 62.850 63.200 -0.008 0.000 0.829 268 S HN 0.634 nan 8.310 nan 0.000 0.475 269 Q N 0.929 120.628 119.800 -0.170 0.000 1.942 269 Q HA -0.014 4.341 4.340 0.025 0.000 0.203 269 Q C 2.309 178.160 176.000 -0.249 0.000 0.987 269 Q CA 1.407 57.030 55.803 -0.299 0.000 0.844 269 Q CB -0.782 27.663 28.738 -0.487 0.000 0.911 269 Q HN 0.527 nan 8.270 nan 0.000 0.423 270 I N -0.568 119.873 120.570 -0.215 0.000 2.060 270 I HA -0.235 3.950 4.170 0.025 0.000 0.233 270 I C 0.491 176.512 176.117 -0.159 0.000 1.054 270 I CA 0.643 61.834 61.300 -0.182 0.000 1.318 270 I CB -0.474 37.409 38.000 -0.195 0.000 1.054 270 I HN 0.088 nan 8.210 nan 0.000 0.395 271 Y N 2.566 122.861 120.300 -0.007 0.000 2.569 271 Y HA 0.119 4.683 4.550 0.023 0.000 0.332 271 Y C -2.161 173.720 175.900 -0.032 0.000 1.120 271 Y CA -2.186 55.912 58.100 -0.003 0.000 1.416 271 Y CB -0.496 37.978 38.460 0.024 0.000 1.210 271 Y HN 0.061 nan 8.280 nan 0.000 0.528 272 P HA 0.356 nan 4.420 nan 0.000 0.292 272 P C 0.629 177.959 177.300 0.049 0.000 1.283 272 P CA 0.115 63.239 63.100 0.039 0.000 0.835 272 P CB 1.742 33.444 31.700 0.003 0.000 1.017 273 G N 2.226 111.037 108.800 0.018 0.000 2.254 273 G HA2 -0.197 3.778 3.960 0.025 0.000 0.225 273 G HA3 -0.197 3.778 3.960 0.025 0.000 0.225 273 G C 0.189 175.090 174.900 0.002 0.000 1.003 273 G CA -0.500 44.605 45.100 0.008 0.000 0.622 273 G HN 0.471 nan 8.290 nan 0.000 0.507 274 I N 1.684 122.262 120.570 0.015 0.000 2.826 274 I HA 0.188 4.373 4.170 0.025 0.000 0.295 274 I C 0.720 176.831 176.117 -0.009 0.000 1.213 274 I CA 1.172 62.473 61.300 0.001 0.000 1.436 274 I CB 0.295 38.309 38.000 0.022 0.000 1.348 274 I HN 0.248 nan 8.210 nan 0.000 0.570 275 K N 4.459 124.846 120.400 -0.021 0.000 2.426 275 K HA 0.595 4.929 4.320 0.025 0.000 0.251 275 K C -0.160 176.421 176.600 -0.033 0.000 0.941 275 K CA -0.583 55.689 56.287 -0.025 0.000 0.808 275 K CB 2.904 35.387 32.500 -0.029 0.000 1.265 275 K HN 0.419 nan 8.250 nan 0.000 0.432 276 V N -0.729 119.166 119.914 -0.031 0.000 3.293 276 V HA 0.253 4.388 4.120 0.025 0.000 0.381 276 V C 1.068 177.139 176.094 -0.039 0.000 1.465 276 V CA -0.332 61.944 62.300 -0.040 0.000 1.331 276 V CB 0.388 32.193 31.823 -0.030 0.000 1.160 276 V HN 0.785 nan 8.190 nan 0.000 0.565 277 R N 0.570 121.049 120.500 -0.036 0.000 2.070 277 R HA -0.068 4.287 4.340 0.025 0.000 0.233 277 R C 2.144 178.420 176.300 -0.040 0.000 1.137 277 R CA 2.285 58.365 56.100 -0.033 0.000 0.945 277 R CB -0.019 30.263 30.300 -0.030 0.000 0.845 277 R HN 0.578 nan 8.270 nan 0.000 0.430 278 Q N 0.346 120.117 119.800 -0.048 0.000 2.230 278 Q HA -0.009 4.346 4.340 0.025 0.000 0.202 278 Q C 1.044 177.000 176.000 -0.074 0.000 0.963 278 Q CA 0.684 56.454 55.803 -0.056 0.000 0.866 278 Q CB -0.079 28.624 28.738 -0.059 0.000 0.931 278 Q HN 0.373 nan 8.270 nan 0.000 0.452 282 L N 1.899 123.098 121.223 -0.040 0.000 2.549 282 L HA 0.050 4.405 4.340 0.025 0.000 0.229 282 L C 1.497 178.357 176.870 -0.016 0.000 1.158 282 L CA 1.307 56.127 54.840 -0.034 0.000 0.842 282 L CB -0.281 41.744 42.059 -0.057 0.000 0.952 282 L HN 0.212 nan 8.230 nan 0.000 0.452 283 L N -1.409 119.806 121.223 -0.013 0.000 2.529 283 L HA 0.088 4.442 4.340 0.025 0.000 0.223 283 L C 0.937 177.807 176.870 0.000 0.000 1.113 283 L CA -0.165 54.674 54.840 -0.002 0.000 0.861 283 L CB -0.182 41.877 42.059 -0.001 0.000 1.012 283 L HN 0.062 nan 8.230 nan 0.000 0.461 284 R N 1.257 121.755 120.500 -0.004 0.000 2.486 284 R HA 0.109 4.464 4.340 0.025 0.000 0.303 284 R C 1.125 177.426 176.300 0.001 0.000 0.958 284 R CA 0.751 56.850 56.100 -0.002 0.000 1.077 284 R CB -0.249 30.048 30.300 -0.005 0.000 0.921 284 R HN 0.311 nan 8.270 nan 0.000 0.406 285 G N 2.596 111.398 108.800 0.003 0.000 2.249 285 G HA2 -0.326 3.649 3.960 0.025 0.000 0.273 285 G HA3 -0.326 3.649 3.960 0.025 0.000 0.273 285 G C 0.253 175.157 174.900 0.008 0.000 1.036 285 G CA 0.607 45.710 45.100 0.005 0.000 0.824 285 G HN 0.738 nan 8.290 nan 0.000 0.504 286 T N -1.633 112.927 114.554 0.009 0.000 2.834 286 T HA 0.504 4.869 4.350 0.025 0.000 0.298 286 T C 1.531 176.239 174.700 0.013 0.000 0.966 286 T CA 0.313 62.421 62.100 0.013 0.000 1.141 286 T CB 1.627 70.504 68.868 0.015 0.000 0.905 286 T HN 0.694 nan 8.240 nan 0.000 0.535 287 K N 2.288 122.696 120.400 0.014 0.000 2.098 287 K HA 0.402 4.737 4.320 0.025 0.000 0.203 287 K C 0.752 177.360 176.600 0.014 0.000 1.051 287 K CA 0.239 56.533 56.287 0.013 0.000 0.957 287 K CB 0.270 32.777 32.500 0.012 0.000 0.738 287 K HN 0.682 nan 8.250 nan 0.000 0.447 288 A N 0.826 123.656 122.820 0.016 0.000 2.549 288 A HA 0.401 4.736 4.320 0.025 0.000 0.297 288 A C 0.540 178.137 177.584 0.020 0.000 1.061 288 A CA -0.827 51.220 52.037 0.017 0.000 0.690 288 A CB 1.173 20.182 19.000 0.015 0.000 1.287 288 A HN 0.044 nan 8.150 nan 0.000 0.402 289 L N 1.107 122.342 121.223 0.020 0.000 2.089 289 L HA -0.177 4.178 4.340 0.025 0.000 0.213 289 L C 2.623 179.509 176.870 0.028 0.000 1.079 289 L CA 2.888 57.742 54.840 0.024 0.000 0.758 289 L CB -2.026 40.045 42.059 0.021 0.000 0.891 289 L HN 0.996 nan 8.230 nan 0.000 0.433 290 T N -3.495 111.072 114.554 0.022 0.000 3.113 290 T HA -0.044 4.321 4.350 0.025 0.000 0.256 290 T C 0.844 175.559 174.700 0.026 0.000 1.131 290 T CA -0.264 61.849 62.100 0.022 0.000 1.074 290 T CB -0.152 68.724 68.868 0.013 0.000 0.944 290 T HN 0.327 nan 8.240 nan 0.000 0.516 291 E N 0.984 121.201 120.200 0.029 0.000 2.508 291 E HA 0.115 4.480 4.350 0.025 0.000 0.266 291 E C -1.017 175.611 176.600 0.046 0.000 1.010 291 E CA -0.119 56.300 56.400 0.032 0.000 0.955 291 E CB 0.518 30.236 29.700 0.029 0.000 0.946 291 E HN 0.132 nan 8.360 nan 0.000 0.454 292 V N 5.941 125.883 119.914 0.047 0.000 2.328 292 V HA 0.232 4.367 4.120 0.025 0.000 0.278 292 V C -0.433 175.705 176.094 0.074 0.000 1.021 292 V CA -0.578 61.762 62.300 0.068 0.000 0.838 292 V CB 0.888 32.742 31.823 0.051 0.000 0.999 292 V HN 0.468 nan 8.190 nan 0.000 0.447 293 I N 8.586 129.216 120.570 0.099 0.000 2.330 293 I HA 0.416 4.601 4.170 0.025 0.000 0.289 293 I C -1.943 174.229 176.117 0.093 0.000 1.001 293 I CA -2.420 58.924 61.300 0.074 0.000 1.193 293 I CB 1.599 39.627 38.000 0.047 0.000 1.345 293 I HN 0.424 nan 8.210 nan 0.000 0.461 294 P HA 0.157 nan 4.420 nan 0.000 0.271 294 P C -0.699 176.620 177.300 0.031 0.000 1.216 294 P CA -0.280 62.866 63.100 0.077 0.000 0.771 294 P CB 0.566 32.299 31.700 0.054 0.000 0.864 295 L N 2.916 124.148 121.223 0.014 0.000 2.410 295 L HA 0.159 4.514 4.340 0.025 0.000 0.273 295 L C 1.807 178.653 176.870 -0.041 0.000 1.144 295 L CA -0.479 54.320 54.840 -0.069 0.000 0.863 295 L CB -0.173 41.792 42.059 -0.156 0.000 1.140 295 L HN 0.465 nan 8.230 nan 0.000 0.463 296 T N -1.390 113.135 114.554 -0.049 0.000 2.663 296 T HA -0.052 4.313 4.350 0.025 0.000 0.325 296 T C 1.006 175.686 174.700 -0.035 0.000 1.059 296 T CA -0.059 62.021 62.100 -0.034 0.000 1.039 296 T CB 1.029 69.875 68.868 -0.036 0.000 0.996 296 T HN 0.781 nan 8.240 nan 0.000 0.539 297 E N 0.231 120.417 120.200 -0.024 0.000 2.031 297 E HA -0.181 4.184 4.350 0.025 0.000 0.193 297 E C 2.087 178.668 176.600 -0.033 0.000 0.994 297 E CA 1.453 57.840 56.400 -0.022 0.000 0.800 297 E CB -0.143 29.549 29.700 -0.015 0.000 0.752 297 E HN 0.817 nan 8.360 nan 0.000 0.447 298 E N 0.262 120.442 120.200 -0.034 0.000 2.097 298 E HA -0.224 4.141 4.350 0.025 0.000 0.196 298 E C 1.757 178.323 176.600 -0.057 0.000 1.000 298 E CA 1.482 57.858 56.400 -0.040 0.000 0.804 298 E CB -0.236 29.442 29.700 -0.037 0.000 0.740 298 E HN 0.370 nan 8.360 nan 0.000 0.454 299 A N 0.459 123.235 122.820 -0.073 0.000 1.929 299 A HA -0.167 4.168 4.320 0.025 0.000 0.216 299 A C 2.107 179.616 177.584 -0.123 0.000 1.176 299 A CA 1.512 53.483 52.037 -0.110 0.000 0.628 299 A CB -0.388 18.530 19.000 -0.137 0.000 0.816 299 A HN 0.152 nan 8.150 nan 0.000 0.444 300 E N -0.386 119.758 120.200 -0.095 0.000 2.110 300 E HA -0.163 4.202 4.350 0.025 0.000 0.193 300 E C 1.754 178.320 176.600 -0.056 0.000 0.988 300 E CA 1.192 57.548 56.400 -0.073 0.000 0.804 300 E CB -0.273 29.408 29.700 -0.032 0.000 0.745 300 E HN 0.496 nan 8.360 nan 0.000 0.458 301 L N 1.193 122.387 121.223 -0.049 0.000 1.982 301 L HA -0.102 4.253 4.340 0.025 0.000 0.206 301 L C 2.220 179.062 176.870 -0.047 0.000 1.078 301 L CA 2.527 57.343 54.840 -0.039 0.000 0.749 301 L CB -1.195 40.844 42.059 -0.032 0.000 0.894 301 L HN 0.307 nan 8.230 nan 0.000 0.436 302 E N -0.240 119.927 120.200 -0.055 0.000 2.097 302 E HA -0.325 4.040 4.350 0.025 0.000 0.196 302 E C 2.164 178.723 176.600 -0.068 0.000 1.000 302 E CA 1.986 58.352 56.400 -0.057 0.000 0.804 302 E CB -0.949 28.715 29.700 -0.060 0.000 0.740 302 E HN 0.439 nan 8.360 nan 0.000 0.454 303 L N 1.167 122.336 121.223 -0.090 0.000 2.079 303 L HA -0.122 4.233 4.340 0.025 0.000 0.210 303 L C 2.408 179.241 176.870 -0.062 0.000 1.081 303 L CA 2.258 57.037 54.840 -0.101 0.000 0.752 303 L CB -0.747 41.218 42.059 -0.156 0.000 0.896 303 L HN 0.293 nan 8.230 nan 0.000 0.433 304 A N -1.339 121.453 122.820 -0.046 0.000 1.968 304 A HA -0.155 4.180 4.320 0.025 0.000 0.217 304 A C 2.257 179.821 177.584 -0.033 0.000 1.169 304 A CA 1.323 53.343 52.037 -0.028 0.000 0.638 304 A CB -0.518 18.471 19.000 -0.019 0.000 0.812 304 A HN 0.558 nan 8.150 nan 0.000 0.446 305 E N -0.215 119.962 120.200 -0.038 0.000 2.274 305 E HA -0.125 4.240 4.350 0.025 0.000 0.194 305 E C 1.435 178.007 176.600 -0.046 0.000 0.996 305 E CA 0.766 57.144 56.400 -0.037 0.000 0.840 305 E CB 0.036 29.716 29.700 -0.034 0.000 0.772 305 E HN 0.559 nan 8.360 nan 0.000 0.491 306 N N 0.405 119.071 118.700 -0.057 0.000 2.182 306 N HA -0.039 4.716 4.740 0.025 0.000 0.186 306 N C 1.496 176.949 175.510 -0.096 0.000 1.036 306 N CA 0.640 53.643 53.050 -0.077 0.000 0.850 306 N CB -0.291 38.150 38.487 -0.076 0.000 1.010 306 N HN 0.033 nan 8.380 nan 0.000 0.432 307 R N 1.255 121.711 120.500 -0.073 0.000 2.208 307 R HA -0.196 4.159 4.340 0.025 0.000 0.262 307 R C 1.771 178.025 176.300 -0.076 0.000 1.166 307 R CA 1.497 57.558 56.100 -0.065 0.000 0.987 307 R CB -0.224 30.058 30.300 -0.030 0.000 0.887 307 R HN 0.480 nan 8.270 nan 0.000 0.459 308 E N 0.436 120.598 120.200 -0.063 0.000 2.007 308 E HA -0.188 4.177 4.350 0.025 0.000 0.194 308 E C 2.196 178.752 176.600 -0.073 0.000 0.999 308 E CA 1.384 57.754 56.400 -0.051 0.000 0.811 308 E CB -0.280 29.400 29.700 -0.034 0.000 0.762 308 E HN 0.339 nan 8.360 nan 0.000 0.450 309 I N 1.597 122.111 120.570 -0.092 0.000 2.068 309 I HA -0.346 3.839 4.170 0.025 0.000 0.238 309 I C 2.640 178.581 176.117 -0.294 0.000 1.046 309 I CA 1.389 62.621 61.300 -0.114 0.000 1.306 309 I CB -0.641 37.294 38.000 -0.108 0.000 1.023 309 I HN 0.099 nan 8.210 nan 0.000 0.399 310 L N 0.538 121.464 121.223 -0.495 0.000 2.357 310 L HA -0.222 4.133 4.340 0.025 0.000 0.220 310 L C 2.147 178.858 176.870 -0.266 0.000 1.123 310 L CA 1.181 55.612 54.840 -0.681 0.000 0.782 310 L CB -0.662 41.149 42.059 -0.413 0.000 0.910 310 L HN 0.310 nan 8.230 nan 0.000 0.442 311 K N 0.569 120.894 120.400 -0.124 0.000 2.520 311 K HA 0.018 4.353 4.320 0.025 0.000 0.205 311 K C 0.005 176.634 176.600 0.047 0.000 1.035 311 K CA -0.040 56.235 56.287 -0.020 0.000 1.188 311 K CB 0.277 32.767 32.500 -0.017 0.000 0.894 311 K HN -0.016 nan 8.250 nan 0.000 0.497 312 E N 2.074 122.344 120.200 0.117 0.000 2.158 312 E HA 0.228 4.593 4.350 0.025 0.000 0.271 312 E C -2.596 174.176 176.600 0.287 0.000 0.911 312 E CA -2.856 53.667 56.400 0.205 0.000 0.767 312 E CB 1.312 31.161 29.700 0.249 0.000 1.120 312 E HN 0.071 nan 8.360 nan 0.000 0.405 313 P HA 0.071 nan 4.420 nan 0.000 0.276 313 P C -0.736 176.670 177.300 0.176 0.000 1.253 313 P CA -0.337 62.877 63.100 0.190 0.000 0.766 313 P CB 0.628 32.418 31.700 0.150 0.000 0.845 314 V N 2.976 122.961 119.914 0.119 0.000 2.326 314 V HA 0.422 4.557 4.120 0.025 0.000 0.281 314 V C 0.381 176.478 176.094 0.006 0.000 1.015 314 V CA -0.726 61.556 62.300 -0.031 0.000 0.823 314 V CB 0.513 32.222 31.823 -0.190 0.000 1.009 314 V HN 0.661 nan 8.190 nan 0.000 0.436 315 H N 3.103 122.082 119.070 -0.152 0.000 2.559 315 H HA 0.945 5.516 4.556 0.026 0.000 0.343 315 H C 0.025 174.856 175.328 -0.828 0.000 1.209 315 H CA -0.661 55.176 56.048 -0.352 0.000 1.287 315 H CB 2.271 31.887 29.762 -0.242 0.000 1.650 315 H HN 0.843 nan 8.280 nan 0.000 0.567 316 G N -0.592 107.259 108.800 -1.581 0.000 2.708 316 G HA2 0.443 4.418 3.960 0.025 0.000 0.289 316 G HA3 0.443 4.418 3.960 0.025 0.000 0.289 316 G C -1.473 172.623 174.900 -1.339 0.000 1.416 316 G CA -0.463 43.444 45.100 -1.988 0.000 0.829 316 G HN 0.612 nan 8.290 nan 0.000 0.480 317 V N -0.607 118.987 119.914 -0.533 0.000 2.994 317 V HA 0.773 4.908 4.120 0.025 0.000 0.318 317 V C -0.909 175.262 176.094 0.128 0.000 1.085 317 V CA -0.867 61.300 62.300 -0.221 0.000 0.998 317 V CB 1.684 33.483 31.823 -0.040 0.000 1.063 317 V HN 0.602 nan 8.190 nan 0.000 0.447 318 Y N 1.829 122.302 120.300 0.288 0.000 2.392 318 Y HA 0.358 4.923 4.550 0.025 0.000 0.323 318 Y C -0.028 176.071 175.900 0.332 0.000 1.291 318 Y CA -0.663 57.653 58.100 0.360 0.000 1.345 318 Y CB 0.498 39.119 38.460 0.268 0.000 1.320 318 Y HN 0.634 nan 8.280 nan 0.000 0.518 319 Y N 1.613 122.172 120.300 0.431 0.000 2.442 319 Y HA 0.122 4.687 4.550 0.024 0.000 0.330 319 Y C -0.261 175.739 175.900 0.167 0.000 1.129 319 Y CA -0.321 57.947 58.100 0.280 0.000 1.365 319 Y CB 0.482 39.168 38.460 0.377 0.000 1.233 319 Y HN 0.539 nan 8.280 nan 0.000 0.529 320 D N 8.578 128.683 120.400 -0.491 0.000 2.464 320 D HA 0.295 4.950 4.640 0.025 0.000 0.243 320 D C -2.175 173.661 176.300 -0.772 0.000 1.104 320 D CA -2.693 51.030 54.000 -0.462 0.000 0.883 320 D CB 1.715 42.400 40.800 -0.192 0.000 1.050 320 D HN 0.279 nan 8.370 nan 0.000 0.524 321 P HA -0.161 nan 4.420 nan 0.000 0.218 321 P C 1.089 178.241 177.300 -0.247 0.000 1.146 321 P CA 1.095 63.898 63.100 -0.495 0.000 0.820 321 P CB 0.185 31.753 31.700 -0.221 0.000 0.778 322 S N -2.842 112.736 115.700 -0.204 0.000 2.603 322 S HA 0.083 4.568 4.470 0.025 0.000 0.220 322 S C 0.735 175.268 174.600 -0.112 0.000 0.967 322 S CA 0.179 58.307 58.200 -0.120 0.000 0.920 322 S CB -0.470 62.675 63.200 -0.091 0.000 0.773 322 S HN 0.066 nan 8.310 nan 0.000 0.529 323 K N 1.000 121.310 120.400 -0.150 0.000 2.281 323 K HA 0.384 4.718 4.320 0.025 0.000 0.242 323 K C -0.994 175.544 176.600 -0.104 0.000 0.971 323 K CA -0.882 55.337 56.287 -0.113 0.000 0.834 323 K CB 0.997 33.435 32.500 -0.103 0.000 1.181 323 K HN 0.064 nan 8.250 nan 0.000 0.435 324 D N 1.248 121.592 120.400 -0.094 0.000 2.361 324 D HA 0.128 4.783 4.640 0.025 0.000 0.239 324 D C -0.594 175.606 176.300 -0.167 0.000 1.200 324 D CA 0.227 54.159 54.000 -0.114 0.000 0.915 324 D CB 0.761 41.493 40.800 -0.113 0.000 1.170 324 D HN 0.189 nan 8.370 nan 0.000 0.444 325 L N 2.803 123.885 121.223 -0.236 0.000 2.319 325 L HA 0.435 4.790 4.340 0.025 0.000 0.281 325 L C -0.530 176.054 176.870 -0.476 0.000 1.005 325 L CA -0.519 54.085 54.840 -0.394 0.000 0.828 325 L CB 0.959 42.734 42.059 -0.473 0.000 1.227 325 L HN 0.228 nan 8.230 nan 0.000 0.415 326 I N 3.201 123.392 120.570 -0.631 0.000 2.646 326 I HA 0.681 4.866 4.170 0.025 0.000 0.299 326 I C -0.275 175.374 176.117 -0.780 0.000 1.036 326 I CA -0.629 60.219 61.300 -0.754 0.000 1.074 326 I CB 2.223 39.653 38.000 -0.949 0.000 1.258 326 I HN 0.573 nan 8.210 nan 0.000 0.430 327 A N 4.322 126.771 122.820 -0.618 0.000 2.375 327 A HA 0.634 4.969 4.320 0.025 0.000 0.295 327 A C -0.995 176.525 177.584 -0.106 0.000 1.066 327 A CA -0.465 51.333 52.037 -0.398 0.000 0.722 327 A CB 1.431 20.021 19.000 -0.683 0.000 1.206 327 A HN 0.763 nan 8.150 nan 0.000 0.435 328 E N 2.433 122.706 120.200 0.122 0.000 2.199 328 E HA 0.686 5.051 4.350 0.025 0.000 0.269 328 E C -1.321 175.428 176.600 0.248 0.000 0.899 328 E CA -0.507 56.021 56.400 0.214 0.000 0.772 328 E CB 1.190 31.054 29.700 0.274 0.000 1.155 328 E HN 0.631 nan 8.360 nan 0.000 0.408 329 I N 3.350 124.066 120.570 0.244 0.000 2.465 329 I HA 0.291 4.476 4.170 0.025 0.000 0.291 329 I C -0.838 175.441 176.117 0.269 0.000 1.014 329 I CA -0.961 60.501 61.300 0.271 0.000 1.093 329 I CB 1.910 40.040 38.000 0.216 0.000 1.267 329 I HN 0.441 nan 8.210 nan 0.000 0.431 330 Q N 4.555 124.528 119.800 0.288 0.000 2.353 330 Q HA 0.367 4.722 4.340 0.025 0.000 0.268 330 Q C -0.688 175.465 176.000 0.255 0.000 1.045 330 Q CA -0.754 55.188 55.803 0.232 0.000 0.811 330 Q CB 2.478 31.294 28.738 0.131 0.000 1.305 330 Q HN 0.322 nan 8.270 nan 0.000 0.447 331 K N 2.175 122.654 120.400 0.133 0.000 2.262 331 K HA 0.044 4.379 4.320 0.025 0.000 0.288 331 K C 0.400 176.880 176.600 -0.199 0.000 1.090 331 K CA 0.141 56.266 56.287 -0.269 0.000 0.918 331 K CB 0.530 32.755 32.500 -0.458 0.000 1.139 331 K HN 0.735 nan 8.250 nan 0.000 0.462 332 Q N 2.204 121.893 119.800 -0.185 0.000 2.291 332 Q HA -0.036 4.319 4.340 0.025 0.000 0.205 332 Q C 0.346 176.261 176.000 -0.142 0.000 0.970 332 Q CA 1.045 56.779 55.803 -0.116 0.000 0.876 332 Q CB 0.305 28.995 28.738 -0.080 0.000 0.935 332 Q HN 0.878 nan 8.270 nan 0.000 0.455 333 G N -0.788 107.871 108.800 -0.235 0.000 2.428 333 G HA2 0.022 3.997 3.960 0.025 0.000 0.304 333 G HA3 0.022 3.997 3.960 0.025 0.000 0.304 333 G C -1.888 172.846 174.900 -0.275 0.000 1.303 333 G CA -0.878 44.110 45.100 -0.187 0.000 0.825 333 G HN 0.093 nan 8.290 nan 0.000 0.484 334 Q N 0.202 119.889 119.800 -0.189 0.000 2.263 334 Q HA 0.400 4.755 4.340 0.025 0.000 0.270 334 Q C 1.315 177.193 176.000 -0.203 0.000 1.104 334 Q CA 1.445 57.133 55.803 -0.193 0.000 0.909 334 Q CB -0.027 28.630 28.738 -0.136 0.000 1.214 334 Q HN 2.076 nan 8.270 nan 0.000 0.400 335 G N 3.276 111.913 108.800 -0.272 0.000 2.179 335 G HA2 -0.289 3.686 3.960 0.025 0.000 0.260 335 G HA3 -0.289 3.686 3.960 0.025 0.000 0.260 335 G C -0.310 174.468 174.900 -0.204 0.000 0.977 335 G CA 0.511 45.541 45.100 -0.118 0.000 0.641 335 G HN 0.663 nan 8.290 nan 0.000 0.533 336 Q N -1.034 118.475 119.800 -0.484 0.000 2.312 336 Q HA 0.696 5.051 4.340 0.025 0.000 0.263 336 Q C -1.072 174.576 176.000 -0.587 0.000 0.995 336 Q CA -1.099 54.519 55.803 -0.309 0.000 0.853 336 Q CB 1.503 30.148 28.738 -0.156 0.000 1.300 336 Q HN 0.392 nan 8.270 nan 0.000 0.448 337 W N 0.899 122.269 121.300 0.116 0.000 2.883 337 W HA 0.471 5.146 4.660 0.026 0.000 0.335 337 W C -0.695 175.868 176.519 0.074 0.000 1.083 337 W CA -0.657 56.763 57.345 0.125 0.000 1.233 337 W CB 2.163 31.750 29.460 0.211 0.000 1.412 337 W HN 0.614 nan 8.180 nan 0.000 0.490 338 T N -0.010 114.707 114.554 0.271 0.000 2.855 338 T HA 0.782 5.146 4.350 0.025 0.000 0.281 338 T C -1.157 173.656 174.700 0.190 0.000 1.007 338 T CA -0.678 61.476 62.100 0.091 0.000 1.009 338 T CB 1.459 70.340 68.868 0.023 0.000 0.983 338 T HN 0.449 nan 8.240 nan 0.000 0.455 339 Y N -0.013 120.304 120.300 0.028 0.000 2.562 339 Y HA 0.713 5.277 4.550 0.023 0.000 0.345 339 Y C -1.280 174.647 175.900 0.045 0.000 1.045 339 Y CA -1.346 56.790 58.100 0.060 0.000 1.028 339 Y CB 1.825 40.325 38.460 0.068 0.000 1.297 339 Y HN 0.773 nan 8.280 nan 0.000 0.463 340 Q N 3.979 123.952 119.800 0.288 0.000 2.271 340 Q HA 0.509 4.864 4.340 0.025 0.000 0.268 340 Q C -1.743 174.438 176.000 0.303 0.000 1.021 340 Q CA -0.668 55.279 55.803 0.239 0.000 0.802 340 Q CB 2.625 31.469 28.738 0.177 0.000 1.282 340 Q HN 0.949 nan 8.270 nan 0.000 0.431 341 I N 4.258 124.984 120.570 0.261 0.000 2.328 341 I HA 0.413 4.597 4.170 0.025 0.000 0.287 341 I C -0.813 175.357 176.117 0.087 0.000 1.012 341 I CA -0.993 60.345 61.300 0.064 0.000 1.195 341 I CB 0.374 38.417 38.000 0.072 0.000 1.350 341 I HN 0.632 nan 8.210 nan 0.000 0.464 342 Y N 3.445 123.725 120.300 -0.033 0.000 2.605 342 Y HA 0.545 5.109 4.550 0.024 0.000 0.343 342 Y C 0.196 176.047 175.900 -0.082 0.000 1.036 342 Y CA -0.955 57.134 58.100 -0.018 0.000 1.065 342 Y CB 1.204 39.673 38.460 0.016 0.000 1.288 342 Y HN 0.404 nan 8.280 nan 0.000 0.481 343 Q N 0.298 120.150 119.800 0.087 0.000 2.471 343 Q HA 0.135 4.490 4.340 0.025 0.000 0.241 343 Q C -0.786 175.284 176.000 0.117 0.000 0.886 343 Q CA 0.449 56.244 55.803 -0.013 0.000 0.953 343 Q CB 0.925 29.655 28.738 -0.014 0.000 1.108 343 Q HN 0.825 nan 8.270 nan 0.000 0.575 344 E N 1.063 121.372 120.200 0.181 0.000 2.241 344 E HA 0.407 4.772 4.350 0.025 0.000 0.263 344 E C -2.770 173.821 176.600 -0.015 0.000 0.882 344 E CA -2.469 53.976 56.400 0.076 0.000 0.769 344 E CB 1.599 31.293 29.700 -0.010 0.000 1.185 344 E HN -0.248 nan 8.360 nan 0.000 0.415 345 P HA -0.218 nan 4.420 nan 0.000 0.267 345 P C -0.237 176.750 177.300 -0.521 0.000 1.145 345 P CA 1.144 63.829 63.100 -0.692 0.000 0.753 345 P CB -0.149 30.965 31.700 -0.977 0.000 0.748 346 F N -0.712 119.042 119.950 -0.327 0.000 3.030 346 F HA -0.318 4.223 4.527 0.025 0.000 0.302 346 F C 0.801 176.522 175.800 -0.131 0.000 0.749 346 F CA 0.482 58.362 58.000 -0.200 0.000 1.040 346 F CB -1.426 37.486 39.000 -0.147 0.000 1.383 346 F HN 0.388 nan 8.300 nan 0.000 0.368 347 K N 1.614 122.041 120.400 0.045 0.000 2.602 347 K HA 0.220 4.555 4.320 0.025 0.000 0.201 347 K C -0.153 176.516 176.600 0.116 0.000 1.070 347 K CA -0.477 55.831 56.287 0.035 0.000 1.026 347 K CB 0.383 32.891 32.500 0.013 0.000 1.534 347 K HN 0.043 nan 8.250 nan 0.000 0.560 348 N N 1.564 120.347 118.700 0.140 0.000 2.453 348 N HA 0.065 4.819 4.740 0.025 0.000 0.253 348 N C 1.051 176.770 175.510 0.348 0.000 1.252 348 N CA 0.098 53.300 53.050 0.254 0.000 0.917 348 N CB 1.033 39.657 38.487 0.229 0.000 1.117 348 N HN 0.248 nan 8.380 nan 0.000 0.442 349 L N 0.010 121.470 121.223 0.394 0.000 2.269 349 L HA 0.226 4.581 4.340 0.025 0.000 0.200 349 L C 0.985 178.143 176.870 0.480 0.000 1.069 349 L CA 0.739 55.892 54.840 0.522 0.000 0.804 349 L CB 0.055 42.396 42.059 0.469 0.000 0.987 349 L HN 0.475 nan 8.230 nan 0.000 0.468 350 K N -0.581 120.035 120.400 0.359 0.000 2.533 350 K HA 0.478 4.813 4.320 0.025 0.000 0.272 350 K C -1.196 175.518 176.600 0.190 0.000 0.985 350 K CA -0.399 56.037 56.287 0.247 0.000 0.876 350 K CB 2.363 34.965 32.500 0.170 0.000 1.452 350 K HN 0.036 nan 8.250 nan 0.000 0.439 351 T N -1.665 112.904 114.554 0.025 0.000 2.754 351 T HA 0.892 5.257 4.350 0.025 0.000 0.296 351 T C -0.271 174.073 174.700 -0.594 0.000 1.205 351 T CA -0.345 61.615 62.100 -0.233 0.000 1.009 351 T CB 1.784 70.567 68.868 -0.143 0.000 1.368 351 T HN 0.887 nan 8.240 nan 0.000 0.509 352 G N 0.068 108.270 108.800 -0.997 0.000 2.321 352 G HA2 0.526 4.501 3.960 0.025 0.000 0.298 352 G HA3 0.526 4.501 3.960 0.025 0.000 0.298 352 G C -2.000 172.313 174.900 -0.979 0.000 1.385 352 G CA -0.408 44.126 45.100 -0.943 0.000 0.856 352 G HN 1.083 nan 8.290 nan 0.000 0.584 353 K N -1.461 118.573 120.400 -0.611 0.000 2.495 353 K HA 0.791 5.126 4.320 0.025 0.000 0.268 353 K C -1.953 174.427 176.600 -0.367 0.000 1.008 353 K CA -1.138 54.904 56.287 -0.408 0.000 0.882 353 K CB 2.004 34.396 32.500 -0.180 0.000 1.443 353 K HN 0.456 nan 8.250 nan 0.000 0.447 354 Y N 0.665 121.069 120.300 0.175 0.000 2.326 354 Y HA 0.478 5.042 4.550 0.023 0.000 0.331 354 Y C 0.162 176.143 175.900 0.136 0.000 0.962 354 Y CA -0.854 57.350 58.100 0.174 0.000 1.167 354 Y CB 1.838 40.443 38.460 0.242 0.000 1.148 354 Y HN 0.865 nan 8.280 nan 0.000 0.463 355 A N 3.709 126.669 122.820 0.234 0.000 2.586 355 A HA 0.057 4.392 4.320 0.025 0.000 0.231 355 A C 0.629 178.296 177.584 0.139 0.000 1.055 355 A CA -0.403 51.717 52.037 0.137 0.000 0.756 355 A CB 0.090 19.152 19.000 0.103 0.000 0.988 355 A HN 0.852 nan 8.150 nan 0.000 0.509 356 R N 2.582 123.130 120.500 0.079 0.000 2.998 356 R HA -0.022 4.333 4.340 0.025 0.000 0.274 356 R C 0.365 176.711 176.300 0.076 0.000 1.393 356 R CA 0.170 56.306 56.100 0.061 0.000 0.983 356 R CB -0.640 29.670 30.300 0.015 0.000 1.111 356 R HN 0.741 nan 8.270 nan 0.000 0.514 357 M N 2.756 122.423 119.600 0.112 0.000 2.501 357 M HA -0.001 4.494 4.480 0.025 0.000 0.363 357 M C 0.173 176.521 176.300 0.079 0.000 1.708 357 M CA 0.774 56.129 55.300 0.093 0.000 1.078 357 M CB 0.034 32.693 32.600 0.099 0.000 2.107 357 M HN 0.206 nan 8.290 nan 0.000 0.466 358 R N 3.932 124.470 120.500 0.063 0.000 2.825 358 R HA 0.481 4.836 4.340 0.025 0.000 0.261 358 R C 0.271 176.612 176.300 0.069 0.000 1.341 358 R CA -0.054 56.080 56.100 0.057 0.000 1.353 358 R CB -0.872 29.453 30.300 0.041 0.000 1.191 358 R HN 0.825 nan 8.270 nan 0.000 0.590 359 G N 0.869 109.722 108.800 0.087 0.000 2.441 359 G HA2 0.254 4.229 3.960 0.025 0.000 0.258 359 G HA3 0.254 4.229 3.960 0.025 0.000 0.258 359 G C 0.471 175.449 174.900 0.130 0.000 1.487 359 G CA 0.247 45.414 45.100 0.110 0.000 1.058 359 G HN 0.566 nan 8.290 nan 0.000 0.552 360 A N -2.161 120.781 122.820 0.204 0.000 2.127 360 A HA 0.469 4.804 4.320 0.025 0.000 0.204 360 A C 0.505 178.281 177.584 0.320 0.000 1.243 360 A CA 1.238 53.400 52.037 0.209 0.000 0.887 360 A CB -0.115 19.000 19.000 0.192 0.000 0.933 360 A HN 1.200 nan 8.150 nan 0.000 0.479 361 H N -3.757 115.381 119.070 0.114 0.000 3.098 361 H HA 0.518 5.088 4.556 0.024 0.000 0.293 361 H C -0.805 174.626 175.328 0.171 0.000 1.231 361 H CA -0.050 56.084 56.048 0.144 0.000 1.592 361 H CB 0.024 29.889 29.762 0.172 0.000 2.251 361 H HN 0.138 nan 8.280 nan 0.000 0.415 362 T N 1.910 116.574 114.554 0.183 0.000 2.627 362 T HA 0.499 4.864 4.350 0.025 0.000 0.294 362 T C -1.560 173.225 174.700 0.141 0.000 1.230 362 T CA -0.233 61.951 62.100 0.140 0.000 1.084 362 T CB 1.508 70.444 68.868 0.113 0.000 1.693 362 T HN 1.027 nan 8.240 nan 0.000 0.465 363 N N -0.460 118.293 118.700 0.089 0.000 2.825 363 N HA 0.430 5.185 4.740 0.025 0.000 0.253 363 N C -0.254 175.263 175.510 0.013 0.000 1.426 363 N CA -0.589 52.495 53.050 0.055 0.000 0.851 363 N CB 0.497 39.004 38.487 0.033 0.000 1.470 363 N HN 0.332 nan 8.380 nan 0.000 0.517 364 D N -0.172 120.271 120.400 0.072 0.000 2.123 364 D HA -0.106 4.549 4.640 0.025 0.000 0.196 364 D C 1.697 177.986 176.300 -0.019 0.000 0.992 364 D CA 1.336 55.432 54.000 0.161 0.000 0.833 364 D CB -0.220 40.736 40.800 0.260 0.000 0.954 364 D HN 0.371 nan 8.370 nan 0.000 0.455 365 V N 0.880 120.578 119.914 -0.359 0.000 2.343 365 V HA -0.248 3.887 4.120 0.025 0.000 0.247 365 V C 2.353 177.986 176.094 -0.768 0.000 1.051 365 V CA 1.580 63.466 62.300 -0.690 0.000 1.036 365 V CB -0.474 30.579 31.823 -1.283 0.000 0.654 365 V HN 0.089 nan 8.190 nan 0.000 0.451 366 K N 0.640 120.593 120.400 -0.745 0.000 2.002 366 K HA -0.179 4.156 4.320 0.025 0.000 0.209 366 K C 2.197 178.638 176.600 -0.266 0.000 1.048 366 K CA 1.670 57.716 56.287 -0.401 0.000 0.930 366 K CB -0.551 31.855 32.500 -0.157 0.000 0.714 366 K HN 0.494 nan 8.250 nan 0.000 0.438 367 Q N 0.075 119.783 119.800 -0.153 0.000 2.197 367 Q HA -0.173 4.182 4.340 0.025 0.000 0.207 367 Q C 2.111 177.809 176.000 -0.504 0.000 0.984 367 Q CA 1.573 57.327 55.803 -0.082 0.000 0.869 367 Q CB -0.226 28.703 28.738 0.319 0.000 0.906 367 Q HN 0.404 nan 8.270 nan 0.000 0.426 368 L N 0.181 120.997 121.223 -0.677 0.000 2.056 368 L HA -0.173 4.182 4.340 0.025 0.000 0.207 368 L C 2.085 178.447 176.870 -0.848 0.000 1.078 368 L CA 1.281 55.429 54.840 -1.153 0.000 0.749 368 L CB -0.326 41.253 42.059 -0.800 0.000 0.901 368 L HN 0.221 nan 8.230 nan 0.000 0.433 369 T N -0.229 113.959 114.554 -0.609 0.000 2.759 369 T HA -0.228 4.137 4.350 0.025 0.000 0.269 369 T C 1.604 176.040 174.700 -0.439 0.000 1.042 369 T CA 1.801 63.610 62.100 -0.485 0.000 1.140 369 T CB -0.099 68.628 68.868 -0.236 0.000 0.864 369 T HN 0.459 nan 8.240 nan 0.000 0.455 370 E N 0.507 120.462 120.200 -0.409 0.000 2.112 370 E HA 0.097 4.462 4.350 0.025 0.000 0.190 370 E C 2.536 178.852 176.600 -0.472 0.000 0.979 370 E CA 0.711 56.896 56.400 -0.359 0.000 0.814 370 E CB -0.158 29.382 29.700 -0.266 0.000 0.762 370 E HN 0.435 nan 8.360 nan 0.000 0.460 371 A N 0.919 123.373 122.820 -0.610 0.000 1.883 371 A HA -0.171 4.163 4.320 0.025 0.000 0.217 371 A C 2.478 179.803 177.584 -0.432 0.000 1.186 371 A CA 1.270 52.967 52.037 -0.567 0.000 0.624 371 A CB -0.833 17.770 19.000 -0.662 0.000 0.822 371 A HN 0.128 nan 8.150 nan 0.000 0.444 372 V N 0.883 120.459 119.914 -0.563 0.000 2.324 372 V HA -0.346 3.789 4.120 0.025 0.000 0.250 372 V C 2.859 178.667 176.094 -0.478 0.000 1.060 372 V CA 2.594 64.489 62.300 -0.676 0.000 1.042 372 V CB -0.908 30.317 31.823 -0.997 0.000 0.650 372 V HN 0.933 nan 8.190 nan 0.000 0.450 373 Q N 0.541 120.105 119.800 -0.392 0.000 2.187 373 Q HA -0.115 4.239 4.340 0.025 0.000 0.199 373 Q C 1.946 177.830 176.000 -0.193 0.000 0.957 373 Q CA 1.579 57.232 55.803 -0.250 0.000 0.857 373 Q CB -0.499 28.119 28.738 -0.199 0.000 0.929 373 Q HN 0.509 nan 8.270 nan 0.000 0.453 374 K N 0.453 120.695 120.400 -0.263 0.000 2.097 374 K HA -0.045 4.290 4.320 0.025 0.000 0.206 374 K C 2.049 178.573 176.600 -0.127 0.000 1.049 374 K CA 1.570 57.713 56.287 -0.241 0.000 0.933 374 K CB -0.197 31.998 32.500 -0.508 0.000 0.717 374 K HN 0.292 nan 8.250 nan 0.000 0.442 375 I N 0.828 121.322 120.570 -0.126 0.000 2.133 375 I HA -0.256 3.929 4.170 0.025 0.000 0.238 375 I C 2.225 178.338 176.117 -0.007 0.000 1.074 375 I CA 1.316 62.553 61.300 -0.105 0.000 1.342 375 I CB -0.728 37.225 38.000 -0.079 0.000 1.053 375 I HN 0.164 nan 8.210 nan 0.000 0.404 376 T N 0.401 114.989 114.554 0.057 0.000 2.624 376 T HA -0.238 4.127 4.350 0.025 0.000 0.268 376 T C 1.889 176.604 174.700 0.024 0.000 1.041 376 T CA 2.380 64.530 62.100 0.084 0.000 1.159 376 T CB -0.556 68.340 68.868 0.046 0.000 0.863 376 T HN 0.370 nan 8.240 nan 0.000 0.434 377 T N 1.876 116.420 114.554 -0.017 0.000 2.665 377 T HA -0.142 4.222 4.350 0.025 0.000 0.268 377 T C 1.949 176.625 174.700 -0.040 0.000 1.035 377 T CA 1.475 63.559 62.100 -0.026 0.000 1.151 377 T CB -0.338 68.504 68.868 -0.043 0.000 0.862 377 T HN 0.546 nan 8.240 nan 0.000 0.438 378 E N 0.749 120.918 120.200 -0.052 0.000 2.023 378 E HA -0.110 4.255 4.350 0.025 0.000 0.196 378 E C 2.683 179.207 176.600 -0.127 0.000 1.003 378 E CA 1.386 57.730 56.400 -0.093 0.000 0.809 378 E CB -0.215 29.432 29.700 -0.088 0.000 0.755 378 E HN 0.338 nan 8.360 nan 0.000 0.449 379 S N 1.001 116.691 115.700 -0.017 0.000 2.372 379 S HA -0.196 4.289 4.470 0.025 0.000 0.227 379 S C 1.958 176.605 174.600 0.079 0.000 1.044 379 S CA 1.118 59.409 58.200 0.151 0.000 1.050 379 S CB -0.257 63.082 63.200 0.232 0.000 0.901 379 S HN 0.207 nan 8.310 nan 0.000 0.447 380 I N 1.379 121.970 120.570 0.035 0.000 2.423 380 I HA -0.099 4.086 4.170 0.025 0.000 0.254 380 I C 2.158 178.252 176.117 -0.040 0.000 1.151 380 I CA 0.924 62.237 61.300 0.021 0.000 1.421 380 I CB -1.671 36.342 38.000 0.022 0.000 1.079 380 I HN 0.176 nan 8.210 nan 0.000 0.431 381 V N 0.782 120.634 119.914 -0.105 0.000 2.346 381 V HA -0.144 3.991 4.120 0.025 0.000 0.244 381 V C 2.454 178.398 176.094 -0.251 0.000 1.037 381 V CA 1.082 63.298 62.300 -0.141 0.000 1.029 381 V CB -0.318 31.421 31.823 -0.141 0.000 0.663 381 V HN 0.175 nan 8.190 nan 0.000 0.454 382 I N -1.396 118.893 120.570 -0.469 0.000 2.439 382 I HA -0.130 4.055 4.170 0.025 0.000 0.251 382 I C 1.899 177.475 176.117 -0.902 0.000 1.139 382 I CA 1.683 62.457 61.300 -0.877 0.000 1.438 382 I CB -0.810 36.158 38.000 -1.720 0.000 1.085 382 I HN 0.470 nan 8.210 nan 0.000 0.427 383 W N 0.160 121.323 121.300 -0.229 0.000 2.534 383 W HA 0.383 5.058 4.660 0.024 0.000 0.339 383 W C 1.446 177.888 176.519 -0.129 0.000 0.961 383 W CA 0.454 57.630 57.345 -0.283 0.000 1.545 383 W CB -0.400 28.764 29.460 -0.493 0.000 1.104 383 W HN 0.326 nan 8.180 nan 0.000 0.538 384 G N 2.323 111.176 108.800 0.088 0.000 2.212 384 G HA2 -0.329 3.646 3.960 0.025 0.000 0.267 384 G HA3 -0.329 3.646 3.960 0.025 0.000 0.267 384 G C 0.202 175.159 174.900 0.095 0.000 1.002 384 G CA 1.048 46.193 45.100 0.075 0.000 0.729 384 G HN 0.262 nan 8.290 nan 0.000 0.517 385 K N -1.301 119.172 120.400 0.121 0.000 2.509 385 K HA 0.689 5.024 4.320 0.025 0.000 0.266 385 K C -0.732 175.910 176.600 0.069 0.000 0.987 385 K CA -0.308 56.028 56.287 0.081 0.000 0.868 385 K CB 2.060 34.595 32.500 0.058 0.000 1.421 385 K HN 0.182 nan 8.250 nan 0.000 0.444 386 T N 1.308 115.877 114.554 0.025 0.000 2.841 386 T HA 0.478 4.843 4.350 0.025 0.000 0.285 386 T C -2.676 171.960 174.700 -0.106 0.000 0.991 386 T CA -1.999 60.106 62.100 0.008 0.000 0.966 386 T CB 1.115 70.028 68.868 0.076 0.000 0.962 386 T HN 0.144 nan 8.240 nan 0.000 0.438 387 P HA 0.172 nan 4.420 nan 0.000 0.269 387 P C -0.608 176.380 177.300 -0.521 0.000 1.211 387 P CA -0.195 62.597 63.100 -0.514 0.000 0.781 387 P CB 0.395 31.628 31.700 -0.779 0.000 0.877 388 K N 1.567 121.705 120.400 -0.437 0.000 2.205 388 K HA 0.370 4.705 4.320 0.025 0.000 0.279 388 K C -0.474 175.914 176.600 -0.354 0.000 1.027 388 K CA -0.224 55.919 56.287 -0.240 0.000 0.932 388 K CB 0.394 32.795 32.500 -0.165 0.000 1.032 388 K HN 0.306 nan 8.250 nan 0.000 0.466 389 F N 1.619 121.536 119.950 -0.055 0.000 2.422 389 F HA 0.323 4.863 4.527 0.022 0.000 0.333 389 F C 0.507 176.349 175.800 0.069 0.000 1.095 389 F CA -0.631 57.350 58.000 -0.030 0.000 1.038 389 F CB 1.348 40.295 39.000 -0.087 0.000 1.156 389 F HN 0.138 nan 8.300 nan 0.000 0.483 390 K N 4.420 124.963 120.400 0.238 0.000 2.449 390 K HA 0.555 4.890 4.320 0.025 0.000 0.257 390 K C -1.386 175.371 176.600 0.261 0.000 0.989 390 K CA -0.340 56.083 56.287 0.227 0.000 0.916 390 K CB 1.143 33.735 32.500 0.154 0.000 1.136 390 K HN 0.510 nan 8.250 nan 0.000 0.439 391 L N 4.633 126.062 121.223 0.342 0.000 2.341 391 L HA 0.412 4.767 4.340 0.025 0.000 0.278 391 L C -1.794 175.300 176.870 0.373 0.000 1.005 391 L CA -2.205 52.769 54.840 0.224 0.000 0.818 391 L CB 1.911 43.905 42.059 -0.108 0.000 1.259 391 L HN 0.397 nan 8.230 nan 0.000 0.418 392 P HA 0.023 nan 4.420 nan 0.000 0.277 392 P C -0.356 177.110 177.300 0.276 0.000 1.617 392 P CA 0.756 64.081 63.100 0.376 0.000 0.829 392 P CB 0.075 31.923 31.700 0.246 0.000 1.774 393 I N -1.075 119.621 120.570 0.210 0.000 2.647 393 I HA 0.263 4.448 4.170 0.025 0.000 0.295 393 I C -0.348 175.607 176.117 -0.270 0.000 1.078 393 I CA -1.227 60.026 61.300 -0.078 0.000 1.048 393 I CB 2.772 40.675 38.000 -0.163 0.000 1.239 393 I HN -0.193 nan 8.210 nan 0.000 0.421 394 Q N 5.162 124.683 119.800 -0.466 0.000 2.373 394 Q HA 0.154 4.509 4.340 0.025 0.000 0.255 394 Q C 0.474 176.537 176.000 0.104 0.000 0.980 394 Q CA -0.316 55.184 55.803 -0.506 0.000 0.882 394 Q CB 1.257 29.775 28.738 -0.366 0.000 1.249 394 Q HN 0.524 nan 8.270 nan 0.000 0.438 395 K N 1.778 122.290 120.400 0.187 0.000 2.362 395 K HA -0.145 4.190 4.320 0.025 0.000 0.200 395 K C 1.082 177.906 176.600 0.373 0.000 1.046 395 K CA 0.984 57.514 56.287 0.405 0.000 0.952 395 K CB 0.370 32.928 32.500 0.098 0.000 0.753 395 K HN 0.482 nan 8.250 nan 0.000 0.466 396 E N -0.216 120.100 120.200 0.193 0.000 2.051 396 E HA -0.052 4.313 4.350 0.025 0.000 0.189 396 E C 1.901 178.599 176.600 0.163 0.000 0.979 396 E CA 1.294 57.780 56.400 0.144 0.000 0.803 396 E CB -0.385 29.352 29.700 0.061 0.000 0.761 396 E HN 0.155 nan 8.360 nan 0.000 0.451 397 T N 0.914 115.550 114.554 0.136 0.000 2.665 397 T HA -0.225 4.140 4.350 0.025 0.000 0.268 397 T C 1.455 176.322 174.700 0.278 0.000 1.035 397 T CA 1.411 63.589 62.100 0.130 0.000 1.151 397 T CB -0.573 68.321 68.868 0.043 0.000 0.862 397 T HN 0.402 nan 8.240 nan 0.000 0.438 398 W N 1.907 123.311 121.300 0.172 0.000 2.329 398 W HA -0.251 4.422 4.660 0.022 0.000 0.324 398 W C 2.349 179.143 176.519 0.457 0.000 1.222 398 W CA 1.725 59.249 57.345 0.298 0.000 1.270 398 W CB -0.311 29.379 29.460 0.383 0.000 1.167 398 W HN 0.239 nan 8.180 nan 0.000 0.467 399 E N 0.157 120.531 120.200 0.289 0.000 2.048 399 E HA -0.247 4.118 4.350 0.025 0.000 0.202 399 E C 2.107 178.591 176.600 -0.193 0.000 1.021 399 E CA 3.241 59.649 56.400 0.013 0.000 0.825 399 E CB -0.829 28.941 29.700 0.115 0.000 0.756 399 E HN 0.092 nan 8.360 nan 0.000 0.454 400 T N -0.168 114.366 114.554 -0.034 0.000 2.624 400 T HA -0.229 4.135 4.350 0.025 0.000 0.268 400 T C 1.154 175.816 174.700 -0.065 0.000 1.041 400 T CA 1.757 63.827 62.100 -0.050 0.000 1.159 400 T CB -0.633 68.252 68.868 0.029 0.000 0.863 400 T HN 0.414 nan 8.240 nan 0.000 0.434 401 W N 0.593 121.794 121.300 -0.165 0.000 2.327 401 W HA -0.079 4.600 4.660 0.031 0.000 0.320 401 W C 2.231 178.586 176.519 -0.273 0.000 1.161 401 W CA 1.343 58.585 57.345 -0.172 0.000 1.232 401 W CB -1.174 28.218 29.460 -0.114 0.000 1.203 401 W HN 0.394 nan 8.180 nan 0.000 0.453 402 W N 1.628 122.627 121.300 -0.501 0.000 2.257 402 W HA -0.391 4.282 4.660 0.022 0.000 0.325 402 W C 2.280 178.414 176.519 -0.642 0.000 1.296 402 W CA 3.587 60.384 57.345 -0.913 0.000 1.297 402 W CB -1.632 27.014 29.460 -1.357 0.000 1.131 402 W HN 0.043 nan 8.180 nan 0.000 0.492 403 T N -0.130 113.485 114.554 -1.566 0.000 2.778 403 T HA -0.261 4.103 4.350 0.025 0.000 0.269 403 T C 1.515 175.770 174.700 -0.742 0.000 1.050 403 T CA 2.214 63.422 62.100 -1.488 0.000 1.137 403 T CB -0.273 67.896 68.868 -1.166 0.000 0.860 403 T HN 0.263 nan 8.240 nan 0.000 0.468 404 E N -0.967 118.890 120.200 -0.572 0.000 2.340 404 E HA 0.237 4.602 4.350 0.025 0.000 0.198 404 E C -0.010 176.409 176.600 -0.303 0.000 0.961 404 E CA -0.262 55.924 56.400 -0.358 0.000 0.905 404 E CB -0.105 29.444 29.700 -0.252 0.000 0.884 404 E HN 0.536 nan 8.360 nan 0.000 0.491 405 Y N 1.372 121.270 120.300 -0.670 0.000 2.890 405 Y HA -0.213 4.353 4.550 0.028 0.000 0.341 405 Y C 1.324 176.989 175.900 -0.391 0.000 1.269 405 Y CA 0.490 58.193 58.100 -0.662 0.000 1.517 405 Y CB 0.393 38.111 38.460 -1.237 0.000 1.314 405 Y HN 0.256 nan 8.280 nan 0.000 0.622 406 W N 4.235 125.114 121.300 -0.702 0.000 2.825 406 W HA 0.052 4.727 4.660 0.025 0.000 0.243 406 W C -0.471 175.831 176.519 -0.360 0.000 1.293 406 W CA 0.388 57.444 57.345 -0.482 0.000 1.403 406 W CB -0.232 28.940 29.460 -0.481 0.000 1.134 406 W HN 0.574 nan 8.180 nan 0.000 0.666 407 Q N 1.221 120.302 119.800 -1.199 0.000 2.377 407 Q HA 0.542 4.897 4.340 0.025 0.000 0.271 407 Q C -0.524 175.288 176.000 -0.313 0.000 1.077 407 Q CA -0.649 54.605 55.803 -0.914 0.000 0.820 407 Q CB 2.424 30.173 28.738 -1.648 0.000 1.347 407 Q HN 0.005 nan 8.270 nan 0.000 0.444 408 A N 2.486 125.204 122.820 -0.169 0.000 2.545 408 A HA 0.315 4.650 4.320 0.025 0.000 0.253 408 A C -0.099 177.494 177.584 0.016 0.000 1.074 408 A CA 0.709 52.727 52.037 -0.033 0.000 0.760 408 A CB 0.169 19.155 19.000 -0.023 0.000 1.005 408 A HN 0.622 nan 8.150 nan 0.000 0.506 409 T N 1.946 116.568 114.554 0.113 0.000 2.900 409 T HA 0.617 4.982 4.350 0.025 0.000 0.303 409 T C -1.634 173.229 174.700 0.271 0.000 1.142 409 T CA -0.332 61.887 62.100 0.198 0.000 1.007 409 T CB 0.858 69.898 68.868 0.286 0.000 1.156 409 T HN 1.146 nan 8.240 nan 0.000 0.490 410 W N 3.711 125.028 121.300 0.029 0.000 3.161 410 W HA 0.696 5.373 4.660 0.028 0.000 0.314 410 W C -2.604 173.817 176.519 -0.163 0.000 1.245 410 W CA -0.961 56.351 57.345 -0.055 0.000 1.191 410 W CB 0.950 30.336 29.460 -0.124 0.000 1.392 410 W HN 0.669 nan 8.180 nan 0.000 0.568 411 I N 5.109 124.986 120.570 -1.156 0.000 2.500 411 I HA 0.257 4.442 4.170 0.025 0.000 0.286 411 I C -2.044 173.072 176.117 -1.667 0.000 1.063 411 I CA -1.961 58.506 61.300 -1.388 0.000 1.062 411 I CB 1.876 38.953 38.000 -1.539 0.000 1.223 411 I HN 0.071 nan 8.210 nan 0.000 0.435 412 P HA -0.086 nan 4.420 nan 0.000 0.272 412 P C -0.178 176.936 177.300 -0.310 0.000 1.243 412 P CA -0.236 62.274 63.100 -0.984 0.000 0.803 412 P CB 0.433 31.874 31.700 -0.432 0.000 0.974 413 E N 1.080 121.254 120.200 -0.044 0.000 2.820 413 E HA -0.068 4.297 4.350 0.025 0.000 0.251 413 E C -0.697 175.996 176.600 0.155 0.000 0.944 413 E CA 0.245 56.674 56.400 0.049 0.000 0.955 413 E CB 0.032 29.757 29.700 0.042 0.000 0.904 413 E HN 0.334 nan 8.360 nan 0.000 0.513 414 W N 3.704 124.939 121.300 -0.109 0.000 3.038 414 W HA 0.653 5.324 4.660 0.018 0.000 0.347 414 W C -1.386 175.111 176.519 -0.037 0.000 1.219 414 W CA -1.033 56.271 57.345 -0.070 0.000 1.142 414 W CB 0.787 30.128 29.460 -0.197 0.000 1.484 414 W HN 0.506 nan 8.180 nan 0.000 0.586 415 E N 1.292 121.552 120.200 0.100 0.000 2.343 415 E HA 0.338 4.702 4.350 0.025 0.000 0.278 415 E C -1.873 174.867 176.600 0.233 0.000 0.910 415 E CA -0.708 55.616 56.400 -0.126 0.000 0.757 415 E CB 2.817 32.485 29.700 -0.054 0.000 1.218 415 E HN 0.271 nan 8.360 nan 0.000 0.435 416 F N 4.047 123.979 119.950 -0.031 0.000 2.450 416 F HA 0.453 4.983 4.527 0.005 0.000 0.339 416 F C -1.000 174.879 175.800 0.131 0.000 1.146 416 F CA -0.342 57.787 58.000 0.214 0.000 1.267 416 F CB 1.179 40.273 39.000 0.156 0.000 1.178 416 F HN 0.133 nan 8.300 nan 0.000 0.585 417 V N 6.632 126.295 119.914 -0.418 0.000 2.612 417 V HA 0.279 4.414 4.120 0.025 0.000 0.301 417 V C -0.551 175.086 176.094 -0.761 0.000 1.059 417 V CA -0.848 61.120 62.300 -0.552 0.000 0.886 417 V CB 1.493 33.253 31.823 -0.104 0.000 1.007 417 V HN 0.850 nan 8.190 nan 0.000 0.426 418 N N 4.119 122.297 118.700 -0.869 0.000 3.210 418 N HA 0.092 4.847 4.740 0.025 0.000 0.314 418 N C -0.029 175.458 175.510 -0.038 0.000 1.291 418 N CA 0.142 52.999 53.050 -0.322 0.000 1.202 418 N CB 0.027 38.405 38.487 -0.182 0.000 1.475 418 N HN 0.744 nan 8.380 nan 0.000 0.554 419 T N 2.335 116.904 114.554 0.024 0.000 3.281 419 T HA 0.280 4.645 4.350 0.025 0.000 0.359 419 T C -2.299 172.456 174.700 0.092 0.000 1.459 419 T CA -1.168 60.963 62.100 0.051 0.000 1.114 419 T CB 1.068 69.967 68.868 0.052 0.000 1.162 419 T HN 0.216 nan 8.240 nan 0.000 0.665 420 P HA 0.101 nan 4.420 nan 0.000 0.269 420 P C -2.186 175.148 177.300 0.057 0.000 1.211 420 P CA -0.962 62.185 63.100 0.078 0.000 0.781 420 P CB -0.146 31.590 31.700 0.060 0.000 0.877 421 P HA 0.134 nan 4.420 nan 0.000 0.276 421 P C -0.721 176.619 177.300 0.066 0.000 1.235 421 P CA 0.251 63.378 63.100 0.045 0.000 0.772 421 P CB 0.563 32.281 31.700 0.030 0.000 0.871 422 L N 3.167 124.429 121.223 0.065 0.000 2.371 422 L HA 0.273 4.627 4.340 0.025 0.000 0.272 422 L C 0.977 177.852 176.870 0.007 0.000 1.124 422 L CA -1.119 53.770 54.840 0.082 0.000 0.816 422 L CB 1.283 43.397 42.059 0.091 0.000 1.129 422 L HN 0.270 nan 8.230 nan 0.000 0.448 423 V N 1.081 121.010 119.914 0.025 0.000 2.546 423 V HA 0.544 4.679 4.120 0.025 0.000 0.284 423 V C -0.226 175.795 176.094 -0.122 0.000 1.050 423 V CA -0.420 61.873 62.300 -0.011 0.000 0.981 423 V CB 0.982 32.864 31.823 0.099 0.000 0.990 423 V HN 0.944 nan 8.190 nan 0.000 0.474 424 K N 4.342 124.595 120.400 -0.245 0.000 2.430 424 K HA 0.734 5.069 4.320 0.025 0.000 0.268 424 K C -1.359 175.006 176.600 -0.392 0.000 1.043 424 K CA -1.174 54.928 56.287 -0.307 0.000 0.899 424 K CB 1.783 34.066 32.500 -0.362 0.000 1.472 424 K HN 0.562 nan 8.250 nan 0.000 0.451 425 L N 2.122 123.170 121.223 -0.293 0.000 2.278 425 L HA 0.271 4.626 4.340 0.025 0.000 0.287 425 L C 0.008 176.733 176.870 -0.241 0.000 1.072 425 L CA -0.633 54.088 54.840 -0.198 0.000 0.819 425 L CB 0.274 42.289 42.059 -0.074 0.000 1.176 425 L HN 0.682 nan 8.230 nan 0.000 0.435 426 W N 3.152 124.413 121.300 -0.065 0.000 2.519 426 W HA -0.037 4.640 4.660 0.028 0.000 0.266 426 W C 0.357 176.973 176.519 0.162 0.000 1.253 426 W CA 0.144 57.517 57.345 0.046 0.000 1.274 426 W CB -0.261 29.262 29.460 0.106 0.000 1.114 426 W HN 0.510 nan 8.180 nan 0.000 0.596 427 Y N -3.391 117.053 120.300 0.241 0.000 2.702 427 Y HA 0.533 5.097 4.550 0.024 0.000 0.336 427 Y C -1.215 174.775 175.900 0.149 0.000 1.203 427 Y CA -2.041 56.160 58.100 0.169 0.000 1.072 427 Y CB 0.505 39.066 38.460 0.169 0.000 1.327 427 Y HN -0.182 nan 8.280 nan 0.000 0.456 428 Q N 2.639 122.650 119.800 0.353 0.000 2.309 428 Q HA 0.451 4.806 4.340 0.025 0.000 0.254 428 Q C -1.500 174.672 176.000 0.287 0.000 0.938 428 Q CA -0.729 55.222 55.803 0.247 0.000 0.789 428 Q CB 2.542 31.360 28.738 0.133 0.000 1.313 428 Q HN 0.736 nan 8.270 nan 0.000 0.438 429 L N 2.650 124.064 121.223 0.319 0.000 2.525 429 L HA 0.017 4.372 4.340 0.025 0.000 0.278 429 L C 0.790 177.781 176.870 0.202 0.000 1.218 429 L CA 0.108 55.087 54.840 0.232 0.000 0.878 429 L CB 0.152 42.323 42.059 0.187 0.000 1.127 429 L HN 0.418 nan 8.230 nan 0.000 0.492 430 E N 2.478 122.811 120.200 0.223 0.000 2.437 430 E HA -0.090 4.274 4.350 0.025 0.000 0.263 430 E C 0.495 177.261 176.600 0.278 0.000 1.030 430 E CA 0.109 56.641 56.400 0.221 0.000 0.934 430 E CB 0.656 30.483 29.700 0.212 0.000 0.943 430 E HN 0.310 nan 8.360 nan 0.000 0.444 431 K N 0.918 121.420 120.400 0.170 0.000 2.365 431 K HA -0.008 4.327 4.320 0.025 0.000 0.197 431 K C -0.039 176.659 176.600 0.163 0.000 1.042 431 K CA 0.864 57.248 56.287 0.161 0.000 0.987 431 K CB 0.475 33.021 32.500 0.077 0.000 0.779 431 K HN 0.276 nan 8.250 nan 0.000 0.484 432 E N -0.301 119.899 120.200 0.000 0.000 2.356 432 E HA 0.290 4.655 4.350 0.025 0.000 0.275 432 E C -2.742 173.385 176.600 -0.788 0.000 0.904 432 E CA -2.692 53.519 56.400 -0.314 0.000 0.757 432 E CB 1.444 31.044 29.700 -0.168 0.000 1.232 432 E HN -0.240 nan 8.360 nan 0.000 0.442 433 P HA -0.011 nan 4.420 nan 0.000 0.261 433 P C -0.213 176.848 177.300 -0.399 0.000 1.165 433 P CA 0.553 63.029 63.100 -1.039 0.000 0.759 433 P CB 0.234 31.598 31.700 -0.560 0.000 0.772 434 I N 3.195 123.643 120.570 -0.203 0.000 2.436 434 I HA 0.038 4.223 4.170 0.025 0.000 0.289 434 I C 0.421 176.506 176.117 -0.052 0.000 1.083 434 I CA -0.476 60.777 61.300 -0.078 0.000 1.372 434 I CB 0.486 38.484 38.000 -0.003 0.000 1.408 434 I HN 0.044 nan 8.210 nan 0.000 0.516 435 V N 6.938 126.824 119.914 -0.048 0.000 2.637 435 V HA 0.341 4.476 4.120 0.025 0.000 0.296 435 V C 1.186 177.276 176.094 -0.007 0.000 1.046 435 V CA 1.241 63.524 62.300 -0.027 0.000 1.066 435 V CB 0.486 32.293 31.823 -0.026 0.000 0.968 435 V HN 1.164 nan 8.190 nan 0.000 0.483 436 G N 3.985 112.787 108.800 0.003 0.000 2.729 436 G HA2 -0.157 3.818 3.960 0.025 0.000 0.216 436 G HA3 -0.157 3.818 3.960 0.025 0.000 0.216 436 G C 0.667 175.581 174.900 0.025 0.000 1.252 436 G CA 0.122 45.230 45.100 0.013 0.000 0.751 436 G HN 1.628 nan 8.290 nan 0.000 0.527 437 A N 1.212 124.049 122.820 0.028 0.000 2.586 437 A HA 0.435 4.770 4.320 0.025 0.000 0.231 437 A C 0.590 178.216 177.584 0.070 0.000 1.055 437 A CA 1.393 53.459 52.037 0.048 0.000 0.756 437 A CB 0.021 19.049 19.000 0.047 0.000 0.988 437 A HN 0.968 nan 8.150 nan 0.000 0.509 438 E N 0.403 120.666 120.200 0.106 0.000 2.404 438 E HA 0.235 4.600 4.350 0.025 0.000 0.261 438 E C -0.630 176.077 176.600 0.180 0.000 1.074 438 E CA 0.139 56.615 56.400 0.127 0.000 0.917 438 E CB 0.447 30.253 29.700 0.178 0.000 0.965 438 E HN 0.546 nan 8.360 nan 0.000 0.433 439 T N 4.613 119.241 114.554 0.122 0.000 2.893 439 T HA 0.280 4.645 4.350 0.025 0.000 0.324 439 T C -1.035 173.738 174.700 0.122 0.000 1.082 439 T CA -0.435 61.734 62.100 0.115 0.000 0.983 439 T CB -0.196 68.704 68.868 0.055 0.000 1.005 439 T HN 0.223 nan 8.240 nan 0.000 0.475 440 F N 2.756 122.650 119.950 -0.093 0.000 2.424 440 F HA 0.363 4.906 4.527 0.026 0.000 0.356 440 F C 0.157 175.918 175.800 -0.065 0.000 1.110 440 F CA -1.261 56.705 58.000 -0.056 0.000 1.161 440 F CB 0.333 39.214 39.000 -0.198 0.000 1.115 440 F HN 0.489 nan 8.300 nan 0.000 0.507 441 Y N 3.253 123.659 120.300 0.176 0.000 2.454 441 Y HA 0.445 5.010 4.550 0.026 0.000 0.345 441 Y C 0.184 176.181 175.900 0.163 0.000 0.970 441 Y CA -0.958 57.215 58.100 0.121 0.000 1.204 441 Y CB 0.848 39.345 38.460 0.062 0.000 1.122 441 Y HN 0.398 nan 8.280 nan 0.000 0.514 442 V N 0.087 120.139 119.914 0.231 0.000 2.713 442 V HA 0.729 4.864 4.120 0.025 0.000 0.307 442 V C -0.696 175.484 176.094 0.144 0.000 1.052 442 V CA -0.514 61.914 62.300 0.214 0.000 0.967 442 V CB 2.097 34.020 31.823 0.166 0.000 1.019 442 V HN 0.590 nan 8.190 nan 0.000 0.459 443 D N 1.399 121.878 120.400 0.131 0.000 2.937 443 D HA 0.664 5.318 4.640 0.025 0.000 0.215 443 D C -0.468 175.877 176.300 0.075 0.000 1.274 443 D CA 0.195 54.246 54.000 0.085 0.000 0.869 443 D CB 2.140 42.981 40.800 0.069 0.000 1.675 443 D HN 1.159 nan 8.370 nan 0.000 0.538 444 G N 0.399 109.236 108.800 0.061 0.000 2.542 444 G HA2 0.808 4.783 3.960 0.025 0.000 0.311 444 G HA3 0.808 4.783 3.960 0.025 0.000 0.311 444 G C -1.354 173.574 174.900 0.048 0.000 1.298 444 G CA -0.496 44.636 45.100 0.054 0.000 0.973 444 G HN 0.512 nan 8.290 nan 0.000 0.487 445 A N 0.027 122.873 122.820 0.043 0.000 2.594 445 A HA 1.046 5.381 4.320 0.025 0.000 0.295 445 A C -0.521 177.084 177.584 0.034 0.000 1.071 445 A CA -0.069 51.994 52.037 0.043 0.000 0.685 445 A CB 1.718 20.745 19.000 0.045 0.000 1.285 445 A HN 2.403 nan 8.150 nan 0.000 0.405 446 A N 1.013 123.854 122.820 0.034 0.000 2.612 446 A HA 0.709 5.044 4.320 0.025 0.000 0.293 446 A C -1.318 176.281 177.584 0.025 0.000 1.075 446 A CA -0.619 51.433 52.037 0.026 0.000 0.680 446 A CB 1.127 20.141 19.000 0.023 0.000 1.279 446 A HN 0.864 nan 8.150 nan 0.000 0.411 447 N N 0.751 119.463 118.700 0.020 0.000 2.420 447 N HA 0.146 4.901 4.740 0.025 0.000 0.249 447 N C 0.796 176.316 175.510 0.017 0.000 1.033 447 N CA -0.275 52.786 53.050 0.017 0.000 0.944 447 N CB 0.767 39.262 38.487 0.013 0.000 1.113 447 N HN 0.665 nan 8.380 nan 0.000 0.502 448 R N 2.187 122.698 120.500 0.019 0.000 2.193 448 R HA -0.108 4.247 4.340 0.025 0.000 0.229 448 R C 0.988 177.297 176.300 0.014 0.000 1.110 448 R CA 1.249 57.359 56.100 0.018 0.000 0.988 448 R CB 0.365 30.677 30.300 0.021 0.000 0.871 448 R HN 0.669 nan 8.270 nan 0.000 0.458 449 E N -0.651 119.556 120.200 0.012 0.000 2.057 449 E HA -0.072 4.293 4.350 0.025 0.000 0.190 449 E C 1.794 178.399 176.600 0.009 0.000 0.969 449 E CA 1.458 57.864 56.400 0.010 0.000 0.812 449 E CB 0.210 29.916 29.700 0.009 0.000 0.777 449 E HN 0.310 nan 8.360 nan 0.000 0.455 450 T N -1.060 113.500 114.554 0.009 0.000 3.148 450 T HA 0.052 4.417 4.350 0.025 0.000 0.253 450 T C 0.663 175.368 174.700 0.008 0.000 1.134 450 T CA 0.089 62.193 62.100 0.008 0.000 1.051 450 T CB -0.173 68.699 68.868 0.007 0.000 0.959 450 T HN 0.060 nan 8.240 nan 0.000 0.525 451 K N 0.374 120.780 120.400 0.009 0.000 2.960 451 K HA -0.125 4.210 4.320 0.025 0.000 0.259 451 K C -0.454 176.152 176.600 0.009 0.000 1.025 451 K CA 0.161 56.454 56.287 0.010 0.000 0.756 451 K CB -1.421 31.083 32.500 0.008 0.000 1.221 451 K HN 0.359 nan 8.250 nan 0.000 0.483 452 L N 0.970 122.199 121.223 0.010 0.000 2.272 452 L HA 0.504 4.859 4.340 0.025 0.000 0.289 452 L C 0.826 177.703 176.870 0.013 0.000 1.032 452 L CA 0.467 55.313 54.840 0.010 0.000 0.810 452 L CB 1.143 43.207 42.059 0.008 0.000 1.205 452 L HN 0.288 nan 8.230 nan 0.000 0.422 453 G N 4.275 113.083 108.800 0.014 0.000 3.015 453 G HA2 0.678 4.653 3.960 0.025 0.000 0.281 453 G HA3 0.678 4.653 3.960 0.025 0.000 0.281 453 G C -1.305 173.606 174.900 0.017 0.000 1.386 453 G CA -0.481 44.629 45.100 0.017 0.000 0.959 453 G HN 0.442 nan 8.290 nan 0.000 0.522 454 K N -1.040 119.373 120.400 0.021 0.000 2.502 454 K HA 0.712 5.047 4.320 0.025 0.000 0.257 454 K C -1.193 175.425 176.600 0.029 0.000 0.938 454 K CA -0.698 55.601 56.287 0.020 0.000 0.819 454 K CB 2.738 35.246 32.500 0.013 0.000 1.333 454 K HN 0.794 nan 8.250 nan 0.000 0.434 455 A N 0.856 123.696 122.820 0.033 0.000 2.486 455 A HA 0.919 5.254 4.320 0.025 0.000 0.300 455 A C -0.794 176.821 177.584 0.051 0.000 1.048 455 A CA -0.299 51.770 52.037 0.053 0.000 0.696 455 A CB 2.023 21.064 19.000 0.068 0.000 1.278 455 A HN 0.798 nan 8.150 nan 0.000 0.405 456 G N -0.415 108.430 108.800 0.075 0.000 2.428 456 G HA2 0.712 4.687 3.960 0.025 0.000 0.304 456 G HA3 0.712 4.687 3.960 0.025 0.000 0.304 456 G C -1.393 173.598 174.900 0.152 0.000 1.303 456 G CA 0.315 45.439 45.100 0.040 0.000 0.825 456 G HN 2.122 nan 8.290 nan 0.000 0.484 457 Y N -2.766 117.589 120.300 0.093 0.000 2.725 457 Y HA 0.829 5.395 4.550 0.026 0.000 0.333 457 Y C -1.196 174.733 175.900 0.048 0.000 1.242 457 Y CA -1.682 56.489 58.100 0.118 0.000 1.059 457 Y CB 1.380 39.989 38.460 0.248 0.000 1.306 457 Y HN 0.833 nan 8.280 nan 0.000 0.454 458 V N 1.266 121.372 119.914 0.321 0.000 2.817 458 V HA 0.624 4.759 4.120 0.025 0.000 0.303 458 V C -0.460 175.716 176.094 0.137 0.000 1.151 458 V CA -0.141 62.243 62.300 0.140 0.000 0.929 458 V CB 1.501 33.345 31.823 0.034 0.000 1.030 458 V HN 1.192 nan 8.190 nan 0.000 0.427 459 T N -0.306 114.234 114.554 -0.024 0.000 2.949 459 T HA 0.340 4.705 4.350 0.025 0.000 0.287 459 T C 0.964 175.650 174.700 -0.024 0.000 1.034 459 T CA -0.300 61.731 62.100 -0.115 0.000 1.018 459 T CB 1.600 70.157 68.868 -0.517 0.000 1.135 459 T HN 0.714 nan 8.240 nan 0.000 0.532 460 N N 0.836 119.556 118.700 0.033 0.000 2.573 460 N HA -0.093 4.662 4.740 0.025 0.000 0.187 460 N C 0.956 176.463 175.510 -0.006 0.000 1.107 460 N CA 0.335 53.407 53.050 0.037 0.000 0.918 460 N CB -0.323 38.216 38.487 0.087 0.000 0.966 460 N HN 0.668 nan 8.380 nan 0.000 0.448 461 R N -0.386 120.090 120.500 -0.039 0.000 2.466 461 R HA 0.227 4.582 4.340 0.025 0.000 0.279 461 R C 0.594 176.870 176.300 -0.040 0.000 0.976 461 R CA 0.320 56.398 56.100 -0.036 0.000 1.081 461 R CB 0.199 30.474 30.300 -0.041 0.000 1.215 461 R HN 0.267 nan 8.270 nan 0.000 0.546 462 G N 2.111 110.885 108.800 -0.044 0.000 2.153 462 G HA2 -0.347 3.628 3.960 0.025 0.000 0.252 462 G HA3 -0.347 3.628 3.960 0.025 0.000 0.252 462 G C 0.045 174.922 174.900 -0.039 0.000 0.994 462 G CA 0.164 45.240 45.100 -0.039 0.000 0.698 462 G HN 0.361 nan 8.290 nan 0.000 0.521 463 R N 0.656 121.125 120.500 -0.052 0.000 2.349 463 R HA 0.560 4.915 4.340 0.025 0.000 0.299 463 R C 0.361 176.668 176.300 0.010 0.000 1.027 463 R CA -0.090 56.003 56.100 -0.011 0.000 0.958 463 R CB 0.435 30.731 30.300 -0.006 0.000 1.047 463 R HN 0.603 nan 8.270 nan 0.000 0.468 464 Q N 2.910 122.671 119.800 -0.065 0.000 2.501 464 Q HA 0.512 4.867 4.340 0.025 0.000 0.288 464 Q C -1.696 174.029 176.000 -0.458 0.000 1.051 464 Q CA -1.210 54.435 55.803 -0.264 0.000 0.788 464 Q CB 2.719 31.361 28.738 -0.159 0.000 1.469 464 Q HN 0.559 nan 8.270 nan 0.000 0.416 465 K N 0.241 120.223 120.400 -0.697 0.000 2.625 465 K HA 0.622 4.957 4.320 0.025 0.000 0.284 465 K C -2.174 174.209 176.600 -0.362 0.000 0.984 465 K CA -0.640 55.335 56.287 -0.519 0.000 0.865 465 K CB 2.569 34.702 32.500 -0.612 0.000 1.468 465 K HN 0.504 nan 8.250 nan 0.000 0.407 466 V N 2.162 121.967 119.914 -0.182 0.000 2.817 466 V HA 0.415 4.550 4.120 0.025 0.000 0.303 466 V C -1.272 174.795 176.094 -0.046 0.000 1.151 466 V CA -0.850 61.393 62.300 -0.094 0.000 0.929 466 V CB 1.995 33.775 31.823 -0.071 0.000 1.030 466 V HN 0.564 nan 8.190 nan 0.000 0.427 467 V N 2.671 122.577 119.914 -0.013 0.000 2.604 467 V HA 0.551 4.686 4.120 0.025 0.000 0.305 467 V C 0.139 176.239 176.094 0.010 0.000 1.043 467 V CA -0.459 61.844 62.300 0.005 0.000 0.888 467 V CB 2.502 34.341 31.823 0.027 0.000 0.995 467 V HN 0.907 nan 8.190 nan 0.000 0.429 468 T N 6.323 120.882 114.554 0.008 0.000 2.771 468 T HA 0.642 5.007 4.350 0.025 0.000 0.291 468 T C -0.307 174.402 174.700 0.014 0.000 0.954 468 T CA -0.080 62.025 62.100 0.009 0.000 1.045 468 T CB 0.313 69.183 68.868 0.005 0.000 0.917 468 T HN 0.345 nan 8.240 nan 0.000 0.484 469 L N 3.173 124.405 121.223 0.015 0.000 2.333 469 L HA 0.790 5.145 4.340 0.025 0.000 0.269 469 L C 0.540 177.417 176.870 0.011 0.000 1.010 469 L CA -1.048 53.801 54.840 0.015 0.000 0.818 469 L CB 2.069 44.139 42.059 0.018 0.000 1.306 469 L HN 0.671 nan 8.230 nan 0.000 0.430 470 T N -3.356 111.204 114.554 0.009 0.000 2.903 470 T HA 0.402 4.767 4.350 0.025 0.000 0.299 470 T C -0.192 174.511 174.700 0.005 0.000 1.093 470 T CA -0.515 61.589 62.100 0.007 0.000 1.002 470 T CB 1.868 70.739 68.868 0.006 0.000 1.127 470 T HN 0.700 nan 8.240 nan 0.000 0.488 471 D N -0.320 120.083 120.400 0.005 0.000 2.870 471 D HA -0.166 4.489 4.640 0.025 0.000 0.228 471 D C 0.012 176.313 176.300 0.001 0.000 1.147 471 D CA 1.851 55.853 54.000 0.003 0.000 0.757 471 D CB -1.193 39.608 40.800 0.001 0.000 1.091 471 D HN 0.960 nan 8.370 nan 0.000 0.429 472 T N -1.557 112.999 114.554 0.004 0.000 2.938 472 T HA 0.757 5.122 4.350 0.025 0.000 0.285 472 T C 0.277 174.981 174.700 0.006 0.000 1.028 472 T CA 0.401 62.502 62.100 0.002 0.000 1.005 472 T CB 1.543 70.413 68.868 0.005 0.000 1.157 472 T HN 0.273 nan 8.240 nan 0.000 0.550 473 T N 0.046 114.604 114.554 0.006 0.000 2.927 473 T HA 0.408 4.773 4.350 0.025 0.000 0.286 473 T C 0.986 175.696 174.700 0.017 0.000 1.040 473 T CA -0.660 61.447 62.100 0.012 0.000 1.010 473 T CB 1.276 70.151 68.868 0.012 0.000 1.177 473 T HN 0.537 nan 8.240 nan 0.000 0.546 474 N N 0.207 118.922 118.700 0.026 0.000 2.135 474 N HA -0.135 4.620 4.740 0.025 0.000 0.186 474 N C 2.141 177.670 175.510 0.033 0.000 1.027 474 N CA 1.899 54.969 53.050 0.034 0.000 0.849 474 N CB -0.354 38.160 38.487 0.044 0.000 1.002 474 N HN 0.829 nan 8.380 nan 0.000 0.425 475 Q N 0.533 120.354 119.800 0.036 0.000 2.112 475 Q HA -0.190 4.165 4.340 0.025 0.000 0.206 475 Q C 1.674 177.664 176.000 -0.016 0.000 0.987 475 Q CA 1.538 57.361 55.803 0.033 0.000 0.858 475 Q CB -0.252 28.523 28.738 0.061 0.000 0.905 475 Q HN 0.210 nan 8.270 nan 0.000 0.420 476 K N 0.401 120.789 120.400 -0.020 0.000 2.063 476 K HA -0.148 4.187 4.320 0.025 0.000 0.208 476 K C 2.465 179.053 176.600 -0.020 0.000 1.048 476 K CA 1.985 58.248 56.287 -0.040 0.000 0.928 476 K CB -0.296 32.186 32.500 -0.030 0.000 0.713 476 K HN 0.620 nan 8.250 nan 0.000 0.442 477 T N -0.871 113.686 114.554 0.005 0.000 2.812 477 T HA -0.105 4.260 4.350 0.025 0.000 0.264 477 T C 1.691 176.409 174.700 0.030 0.000 1.042 477 T CA 0.953 63.066 62.100 0.023 0.000 1.140 477 T CB -0.220 68.666 68.868 0.030 0.000 0.870 477 T HN 0.234 nan 8.240 nan 0.000 0.445 478 E N 1.355 121.571 120.200 0.027 0.000 2.070 478 E HA -0.092 4.273 4.350 0.025 0.000 0.197 478 E C 2.290 178.901 176.600 0.018 0.000 1.004 478 E CA 1.416 57.837 56.400 0.036 0.000 0.805 478 E CB -0.430 29.299 29.700 0.048 0.000 0.744 478 E HN 0.494 nan 8.360 nan 0.000 0.451 479 L N 0.545 121.751 121.223 -0.029 0.000 2.109 479 L HA -0.181 4.174 4.340 0.025 0.000 0.207 479 L C 2.730 179.599 176.870 -0.002 0.000 1.086 479 L CA 0.801 55.600 54.840 -0.069 0.000 0.760 479 L CB -0.249 41.697 42.059 -0.189 0.000 0.910 479 L HN 0.116 nan 8.230 nan 0.000 0.437 480 Q N 0.655 120.468 119.800 0.022 0.000 2.050 480 Q HA -0.188 4.167 4.340 0.025 0.000 0.202 480 Q C 2.216 178.299 176.000 0.139 0.000 0.980 480 Q CA 2.128 57.987 55.803 0.095 0.000 0.840 480 Q CB -0.307 28.476 28.738 0.075 0.000 0.898 480 Q HN 0.397 nan 8.270 nan 0.000 0.424 481 A N 0.643 123.526 122.820 0.104 0.000 1.884 481 A HA -0.240 4.095 4.320 0.025 0.000 0.219 481 A C 2.162 179.814 177.584 0.113 0.000 1.197 481 A CA 2.009 54.125 52.037 0.131 0.000 0.637 481 A CB -1.062 18.007 19.000 0.116 0.000 0.827 481 A HN 0.533 nan 8.150 nan 0.000 0.450 482 I N -2.213 118.397 120.570 0.067 0.000 2.361 482 I HA -0.244 3.941 4.170 0.025 0.000 0.251 482 I C 2.480 178.598 176.117 0.003 0.000 1.133 482 I CA 1.663 62.969 61.300 0.010 0.000 1.413 482 I CB -0.476 37.522 38.000 -0.003 0.000 1.073 482 I HN 0.538 nan 8.210 nan 0.000 0.424 483 Y N 1.982 122.241 120.300 -0.069 0.000 2.181 483 Y HA -0.188 4.377 4.550 0.024 0.000 0.288 483 Y C 2.281 178.141 175.900 -0.068 0.000 1.146 483 Y CA 1.455 59.508 58.100 -0.077 0.000 1.164 483 Y CB -0.388 38.038 38.460 -0.056 0.000 0.982 483 Y HN 0.011 nan 8.280 nan 0.000 0.515 484 L N -0.420 120.741 121.223 -0.104 0.000 2.083 484 L HA -0.212 4.143 4.340 0.025 0.000 0.209 484 L C 2.778 179.522 176.870 -0.210 0.000 1.083 484 L CA 1.113 55.886 54.840 -0.112 0.000 0.752 484 L CB -1.159 41.007 42.059 0.177 0.000 0.899 484 L HN 0.311 nan 8.230 nan 0.000 0.433 485 A N 0.608 123.259 122.820 -0.282 0.000 1.883 485 A HA -0.196 4.139 4.320 0.025 0.000 0.217 485 A C 2.222 179.281 177.584 -0.876 0.000 1.186 485 A CA 1.667 53.249 52.037 -0.759 0.000 0.624 485 A CB -0.780 17.887 19.000 -0.555 0.000 0.822 485 A HN 0.378 nan 8.150 nan 0.000 0.444 486 L N -0.817 120.090 121.223 -0.526 0.000 2.201 486 L HA -0.202 4.153 4.340 0.025 0.000 0.212 486 L C 2.823 179.464 176.870 -0.382 0.000 1.105 486 L CA 1.200 55.789 54.840 -0.418 0.000 0.775 486 L CB -0.470 41.431 42.059 -0.264 0.000 0.913 486 L HN 0.470 nan 8.230 nan 0.000 0.440 487 Q N -0.141 119.401 119.800 -0.431 0.000 2.020 487 Q HA -0.153 4.202 4.340 0.025 0.000 0.198 487 Q C 1.344 177.222 176.000 -0.202 0.000 0.974 487 Q CA 1.336 56.932 55.803 -0.345 0.000 0.829 487 Q CB -0.018 28.461 28.738 -0.431 0.000 0.894 487 Q HN 0.482 nan 8.270 nan 0.000 0.433 488 D N 0.610 120.907 120.400 -0.171 0.000 2.355 488 D HA -0.017 4.638 4.640 0.025 0.000 0.218 488 D C 0.650 176.978 176.300 0.046 0.000 1.004 488 D CA 0.306 54.310 54.000 0.006 0.000 0.880 488 D CB 0.118 41.051 40.800 0.222 0.000 0.911 488 D HN 0.121 nan 8.370 nan 0.000 0.528 489 S N -0.680 114.903 115.700 -0.195 0.000 2.693 489 S HA 0.639 5.124 4.470 0.025 0.000 0.276 489 S C 0.871 175.432 174.600 -0.064 0.000 1.192 489 S CA -0.621 57.510 58.200 -0.115 0.000 0.994 489 S CB 2.011 64.850 63.200 -0.602 0.000 1.012 489 S HN 0.066 nan 8.310 nan 0.000 0.550 490 G N -0.125 108.678 108.800 0.004 0.000 2.514 490 G HA2 0.373 4.348 3.960 0.025 0.000 0.245 490 G HA3 0.373 4.348 3.960 0.025 0.000 0.245 490 G C 0.411 175.295 174.900 -0.026 0.000 1.488 490 G CA -0.621 44.478 45.100 -0.001 0.000 1.063 490 G HN 0.544 nan 8.290 nan 0.000 0.557 491 L N -0.361 120.858 121.223 -0.007 0.000 2.291 491 L HA 0.208 4.563 4.340 0.025 0.000 0.214 491 L C 1.205 178.073 176.870 -0.004 0.000 1.120 491 L CA 1.087 55.923 54.840 -0.006 0.000 0.799 491 L CB -0.394 41.669 42.059 0.008 0.000 0.925 491 L HN 0.430 nan 8.230 nan 0.000 0.446 492 E N -0.900 119.302 120.200 0.004 0.000 2.191 492 E HA 0.570 4.935 4.350 0.025 0.000 0.263 492 E C -1.333 175.275 176.600 0.013 0.000 0.881 492 E CA -0.333 56.075 56.400 0.013 0.000 0.757 492 E CB 2.320 32.035 29.700 0.024 0.000 1.147 492 E HN -0.202 nan 8.360 nan 0.000 0.414 493 V N 2.378 122.290 119.914 -0.002 0.000 2.962 493 V HA 0.452 4.587 4.120 0.025 0.000 0.313 493 V C -0.393 175.720 176.094 0.033 0.000 1.099 493 V CA -1.180 61.114 62.300 -0.011 0.000 0.971 493 V CB 2.269 33.991 31.823 -0.168 0.000 1.028 493 V HN 0.597 nan 8.190 nan 0.000 0.430 494 N N 2.252 120.996 118.700 0.073 0.000 2.314 494 N HA 0.760 5.515 4.740 0.025 0.000 0.304 494 N C -1.315 174.220 175.510 0.042 0.000 1.073 494 N CA -0.330 52.784 53.050 0.108 0.000 0.822 494 N CB 2.706 41.260 38.487 0.112 0.000 1.280 494 N HN 0.600 nan 8.380 nan 0.000 0.489 495 I N 1.183 121.748 120.570 -0.008 0.000 2.548 495 I HA 0.216 4.401 4.170 0.025 0.000 0.287 495 I C -0.618 175.435 176.117 -0.106 0.000 1.103 495 I CA -0.964 60.296 61.300 -0.067 0.000 1.049 495 I CB 2.470 40.410 38.000 -0.100 0.000 1.232 495 I HN 0.085 nan 8.210 nan 0.000 0.429 496 V N 5.361 125.174 119.914 -0.167 0.000 2.459 496 V HA 0.801 4.936 4.120 0.025 0.000 0.295 496 V C -0.689 175.353 176.094 -0.087 0.000 1.029 496 V CA 0.312 62.505 62.300 -0.177 0.000 0.874 496 V CB 1.855 33.463 31.823 -0.359 0.000 0.985 496 V HN 0.853 nan 8.190 nan 0.000 0.438 497 T N 3.037 117.556 114.554 -0.057 0.000 2.894 497 T HA 0.457 4.822 4.350 0.025 0.000 0.309 497 T C -0.355 174.271 174.700 -0.124 0.000 1.208 497 T CA 0.218 62.304 62.100 -0.024 0.000 1.016 497 T CB 1.786 70.683 68.868 0.048 0.000 1.192 497 T HN 0.986 nan 8.240 nan 0.000 0.491 498 D N 0.947 121.263 120.400 -0.140 0.000 2.388 498 D HA 0.230 4.885 4.640 0.025 0.000 0.221 498 D C 0.461 176.820 176.300 0.099 0.000 1.133 498 D CA -0.251 53.555 54.000 -0.324 0.000 0.831 498 D CB 0.291 40.911 40.800 -0.300 0.000 0.962 498 D HN 0.260 nan 8.370 nan 0.000 0.502 499 S N 0.356 116.206 115.700 0.250 0.000 2.488 499 S HA -0.005 4.480 4.470 0.025 0.000 0.278 499 S C 1.277 176.126 174.600 0.415 0.000 1.259 499 S CA -0.458 57.922 58.200 0.299 0.000 1.061 499 S CB 0.753 64.069 63.200 0.193 0.000 0.910 499 S HN 0.128 nan 8.310 nan 0.000 0.491 500 Q N 3.811 123.790 119.800 0.298 0.000 2.096 500 Q HA -0.172 4.183 4.340 0.025 0.000 0.204 500 Q C 1.395 177.414 176.000 0.032 0.000 0.982 500 Q CA 1.868 57.725 55.803 0.090 0.000 0.850 500 Q CB -0.377 28.396 28.738 0.057 0.000 0.901 500 Q HN 0.998 nan 8.270 nan 0.000 0.422 501 Y N 0.492 120.790 120.300 -0.004 0.000 2.181 501 Y HA -0.219 4.345 4.550 0.024 0.000 0.288 501 Y C 2.191 178.087 175.900 -0.007 0.000 1.146 501 Y CA 1.123 59.211 58.100 -0.020 0.000 1.164 501 Y CB -0.009 38.445 38.460 -0.010 0.000 0.982 501 Y HN 0.163 nan 8.280 nan 0.000 0.515 502 A N -0.235 122.763 122.820 0.298 0.000 2.076 502 A HA -0.217 4.118 4.320 0.025 0.000 0.220 502 A C 1.964 179.618 177.584 0.118 0.000 1.160 502 A CA 1.586 53.744 52.037 0.202 0.000 0.653 502 A CB -0.884 18.218 19.000 0.170 0.000 0.801 502 A HN 0.546 nan 8.150 nan 0.000 0.455 503 L N -0.483 120.743 121.223 0.005 0.000 2.240 503 L HA 0.137 4.492 4.340 0.025 0.000 0.211 503 L C 2.282 179.058 176.870 -0.156 0.000 1.106 503 L CA 1.783 56.510 54.840 -0.188 0.000 0.793 503 L CB -0.855 40.861 42.059 -0.571 0.000 0.927 503 L HN 0.267 nan 8.230 nan 0.000 0.446 504 G N -0.427 108.309 108.800 -0.107 0.000 2.422 504 G HA2 -0.181 3.794 3.960 0.025 0.000 0.218 504 G HA3 -0.181 3.794 3.960 0.025 0.000 0.218 504 G C 1.590 176.503 174.900 0.022 0.000 1.140 504 G CA 0.952 45.978 45.100 -0.123 0.000 0.775 504 G HN 0.442 nan 8.290 nan 0.000 0.545 505 I N 0.484 121.134 120.570 0.135 0.000 2.202 505 I HA -0.090 4.095 4.170 0.025 0.000 0.242 505 I C 2.492 178.703 176.117 0.156 0.000 1.091 505 I CA 0.761 62.183 61.300 0.203 0.000 1.368 505 I CB -0.195 37.937 38.000 0.220 0.000 1.058 505 I HN 0.093 nan 8.210 nan 0.000 0.410 506 I N 0.343 120.960 120.570 0.078 0.000 2.423 506 I HA -0.314 3.871 4.170 0.025 0.000 0.254 506 I C 2.580 178.729 176.117 0.052 0.000 1.151 506 I CA 1.456 62.787 61.300 0.052 0.000 1.421 506 I CB -0.376 37.614 38.000 -0.017 0.000 1.079 506 I HN 0.344 nan 8.210 nan 0.000 0.431 507 Q N 0.386 120.191 119.800 0.007 0.000 2.250 507 Q HA 0.025 4.380 4.340 0.025 0.000 0.200 507 Q C 2.043 178.104 176.000 0.102 0.000 0.941 507 Q CA 1.076 56.865 55.803 -0.022 0.000 0.872 507 Q CB 0.192 28.809 28.738 -0.202 0.000 0.965 507 Q HN 0.517 nan 8.270 nan 0.000 0.480 508 A N -0.378 122.546 122.820 0.173 0.000 2.192 508 A HA 0.104 4.439 4.320 0.025 0.000 0.208 508 A C 0.323 178.165 177.584 0.429 0.000 1.220 508 A CA -0.005 52.266 52.037 0.389 0.000 0.900 508 A CB 0.311 19.507 19.000 0.327 0.000 0.937 508 A HN 0.424 nan 8.150 nan 0.000 0.487 509 Q N 0.112 120.114 119.800 0.337 0.000 2.406 509 Q HA -0.132 4.223 4.340 0.025 0.000 0.339 509 Q C -2.151 174.035 176.000 0.311 0.000 1.337 509 Q CA 0.398 56.418 55.803 0.362 0.000 0.985 509 Q CB -1.550 27.333 28.738 0.241 0.000 1.216 509 Q HN 0.594 nan 8.270 nan 0.000 0.415 510 P HA -0.066 nan 4.420 nan 0.000 0.267 510 P C -0.180 177.298 177.300 0.298 0.000 1.200 510 P CA 0.549 63.831 63.100 0.303 0.000 0.772 510 P CB 0.627 32.528 31.700 0.335 0.000 0.855 511 D N 0.119 120.629 120.400 0.184 0.000 2.571 511 D HA 0.107 4.762 4.640 0.025 0.000 0.239 511 D C 0.023 176.309 176.300 -0.022 0.000 1.267 511 D CA -0.283 53.781 54.000 0.106 0.000 0.823 511 D CB 0.037 40.862 40.800 0.042 0.000 1.056 511 D HN 0.515 nan 8.370 nan 0.000 0.494 512 Q N -1.914 117.921 119.800 0.058 0.000 2.518 512 Q HA 0.508 4.863 4.340 0.025 0.000 0.254 512 Q C -1.805 174.258 176.000 0.105 0.000 0.962 512 Q CA -0.799 55.021 55.803 0.028 0.000 0.982 512 Q CB 1.067 29.804 28.738 -0.003 0.000 1.516 512 Q HN -0.052 nan 8.270 nan 0.000 0.426 513 S N -0.112 115.637 115.700 0.081 0.000 2.685 513 S HA 0.295 4.780 4.470 0.025 0.000 0.282 513 S C 0.103 174.742 174.600 0.064 0.000 1.159 513 S CA 0.008 58.279 58.200 0.118 0.000 0.833 513 S CB 1.754 65.026 63.200 0.121 0.000 1.151 513 S HN 0.795 nan 8.310 nan 0.000 0.485 514 E N 0.156 120.396 120.200 0.066 0.000 2.371 514 E HA 0.118 4.483 4.350 0.025 0.000 0.194 514 E C 0.382 176.987 176.600 0.007 0.000 1.012 514 E CA 0.281 56.702 56.400 0.036 0.000 0.860 514 E CB 0.095 29.820 29.700 0.041 0.000 0.811 514 E HN 0.210 nan 8.360 nan 0.000 0.502 515 S N 0.675 116.374 115.700 -0.001 0.000 2.411 515 S HA 0.076 4.561 4.470 0.025 0.000 0.294 515 S C 0.684 175.243 174.600 -0.069 0.000 1.115 515 S CA -0.527 57.649 58.200 -0.041 0.000 1.071 515 S CB 1.250 64.410 63.200 -0.067 0.000 0.967 515 S HN 0.302 nan 8.310 nan 0.000 0.488 516 E N 4.640 124.794 120.200 -0.076 0.000 2.097 516 E HA -0.176 4.189 4.350 0.025 0.000 0.196 516 E C 1.673 178.182 176.600 -0.152 0.000 1.000 516 E CA 1.759 58.100 56.400 -0.099 0.000 0.804 516 E CB -0.292 29.352 29.700 -0.092 0.000 0.740 516 E HN 0.816 nan 8.360 nan 0.000 0.454 517 L N -0.365 120.752 121.223 -0.177 0.000 1.989 517 L HA -0.211 4.144 4.340 0.025 0.000 0.211 517 L C 2.254 178.977 176.870 -0.244 0.000 1.071 517 L CA 1.673 56.358 54.840 -0.258 0.000 0.749 517 L CB -0.422 41.502 42.059 -0.225 0.000 0.890 517 L HN 0.142 nan 8.230 nan 0.000 0.431 518 V N 0.888 120.686 119.914 -0.192 0.000 2.324 518 V HA -0.352 3.783 4.120 0.025 0.000 0.250 518 V C 2.325 178.360 176.094 -0.099 0.000 1.060 518 V CA 2.179 64.386 62.300 -0.155 0.000 1.042 518 V CB -1.040 30.712 31.823 -0.118 0.000 0.650 518 V HN 0.573 nan 8.190 nan 0.000 0.450 519 N N 0.382 119.024 118.700 -0.096 0.000 2.069 519 N HA -0.219 4.536 4.740 0.025 0.000 0.191 519 N C 1.884 177.334 175.510 -0.101 0.000 1.031 519 N CA 1.716 54.717 53.050 -0.082 0.000 0.852 519 N CB -0.479 37.957 38.487 -0.085 0.000 1.018 519 N HN 0.657 nan 8.380 nan 0.000 0.423 520 Q N 0.438 120.136 119.800 -0.170 0.000 2.084 520 Q HA -0.019 4.336 4.340 0.025 0.000 0.202 520 Q C 2.180 178.154 176.000 -0.044 0.000 0.978 520 Q CA 0.913 56.604 55.803 -0.188 0.000 0.844 520 Q CB -0.186 28.223 28.738 -0.549 0.000 0.898 520 Q HN 0.422 nan 8.270 nan 0.000 0.426 521 I N 0.702 121.231 120.570 -0.068 0.000 2.226 521 I HA -0.277 3.908 4.170 0.025 0.000 0.245 521 I C 2.273 178.365 176.117 -0.042 0.000 1.100 521 I CA 1.149 62.467 61.300 0.029 0.000 1.374 521 I CB -0.307 37.675 38.000 -0.031 0.000 1.057 521 I HN 0.211 nan 8.210 nan 0.000 0.413 522 I N 0.468 121.005 120.570 -0.054 0.000 2.226 522 I HA -0.247 3.938 4.170 0.025 0.000 0.245 522 I C 2.503 178.593 176.117 -0.045 0.000 1.100 522 I CA 1.184 62.451 61.300 -0.055 0.000 1.374 522 I CB -0.375 37.638 38.000 0.022 0.000 1.057 522 I HN 0.220 nan 8.210 nan 0.000 0.413 523 E N 0.450 120.635 120.200 -0.025 0.000 2.153 523 E HA -0.199 4.166 4.350 0.025 0.000 0.194 523 E C 2.168 178.776 176.600 0.013 0.000 0.988 523 E CA 0.927 57.325 56.400 -0.003 0.000 0.811 523 E CB -0.201 29.498 29.700 -0.000 0.000 0.746 523 E HN 0.487 nan 8.360 nan 0.000 0.466 524 Q N 0.253 120.060 119.800 0.012 0.000 2.049 524 Q HA 0.019 4.374 4.340 0.025 0.000 0.198 524 Q C 2.571 178.524 176.000 -0.077 0.000 0.971 524 Q CA 0.583 56.377 55.803 -0.016 0.000 0.833 524 Q CB -0.392 28.345 28.738 -0.002 0.000 0.896 524 Q HN 0.322 nan 8.270 nan 0.000 0.434 525 L N 0.291 121.418 121.223 -0.159 0.000 2.042 525 L HA -0.184 4.171 4.340 0.025 0.000 0.210 525 L C 2.339 179.114 176.870 -0.158 0.000 1.076 525 L CA 0.976 55.639 54.840 -0.295 0.000 0.749 525 L CB -0.447 41.182 42.059 -0.717 0.000 0.893 525 L HN 0.189 nan 8.230 nan 0.000 0.432 526 I N -0.473 120.079 120.570 -0.029 0.000 2.614 526 I HA -0.258 3.926 4.170 0.025 0.000 0.258 526 I C 2.289 178.483 176.117 0.129 0.000 1.189 526 I CA 1.216 62.626 61.300 0.182 0.000 1.462 526 I CB -0.174 37.980 38.000 0.256 0.000 1.092 526 I HN 0.246 nan 8.210 nan 0.000 0.442 527 K N 0.355 120.788 120.400 0.056 0.000 2.243 527 K HA 0.025 4.360 4.320 0.025 0.000 0.201 527 K C 0.702 177.317 176.600 0.026 0.000 1.051 527 K CA 0.323 56.636 56.287 0.044 0.000 0.970 527 K CB 0.212 32.724 32.500 0.020 0.000 0.755 527 K HN 0.090 nan 8.250 nan 0.000 0.465 528 K N 1.208 121.609 120.400 0.002 0.000 2.187 528 K HA 0.003 4.338 4.320 0.025 0.000 0.247 528 K C 0.768 177.386 176.600 0.030 0.000 1.019 528 K CA 0.460 56.744 56.287 -0.004 0.000 0.893 528 K CB 0.633 33.112 32.500 -0.035 0.000 1.025 528 K HN 0.091 nan 8.250 nan 0.000 0.500 529 E N 0.552 120.768 120.200 0.027 0.000 2.276 529 E HA 0.009 4.374 4.350 0.025 0.000 0.193 529 E C -0.424 176.207 176.600 0.050 0.000 0.983 529 E CA 0.735 57.160 56.400 0.041 0.000 0.861 529 E CB 0.497 30.216 29.700 0.032 0.000 0.817 529 E HN 0.288 nan 8.360 nan 0.000 0.485 530 K N 0.361 120.786 120.400 0.042 0.000 2.561 530 K HA 0.397 4.732 4.320 0.025 0.000 0.254 530 K C -1.648 174.980 176.600 0.048 0.000 0.942 530 K CA -0.430 55.892 56.287 0.057 0.000 0.818 530 K CB 3.013 35.544 32.500 0.052 0.000 1.306 530 K HN -0.210 nan 8.250 nan 0.000 0.435 531 V N 2.763 122.720 119.914 0.071 0.000 2.686 531 V HA 0.356 4.491 4.120 0.025 0.000 0.306 531 V C -1.611 174.562 176.094 0.133 0.000 1.065 531 V CA -0.913 61.418 62.300 0.051 0.000 0.894 531 V CB 1.692 33.502 31.823 -0.022 0.000 1.004 531 V HN 0.720 nan 8.190 nan 0.000 0.424 532 Y N 5.165 125.460 120.300 -0.008 0.000 2.331 532 Y HA 0.754 5.318 4.550 0.024 0.000 0.334 532 Y C -1.117 174.783 175.900 0.000 0.000 0.960 532 Y CA -1.100 57.005 58.100 0.008 0.000 1.130 532 Y CB 1.673 40.136 38.460 0.005 0.000 1.164 532 Y HN 0.564 nan 8.280 nan 0.000 0.458 533 L N 5.840 126.738 121.223 -0.543 0.000 2.272 533 L HA 0.799 5.154 4.340 0.025 0.000 0.289 533 L C -0.620 175.903 176.870 -0.579 0.000 1.032 533 L CA -0.361 54.242 54.840 -0.394 0.000 0.810 533 L CB 1.267 43.217 42.059 -0.182 0.000 1.205 533 L HN 0.786 nan 8.230 nan 0.000 0.422 534 A N 4.177 126.804 122.820 -0.321 0.000 2.330 534 A HA 0.572 4.907 4.320 0.025 0.000 0.313 534 A C -1.683 175.912 177.584 0.017 0.000 1.124 534 A CA -0.515 51.425 52.037 -0.162 0.000 0.774 534 A CB 0.554 19.525 19.000 -0.047 0.000 1.198 534 A HN 0.731 nan 8.150 nan 0.000 0.465 535 W N 3.477 124.722 121.300 -0.091 0.000 2.570 535 W HA 0.632 5.306 4.660 0.025 0.000 0.337 535 W C -0.883 175.623 176.519 -0.023 0.000 1.067 535 W CA -0.330 56.984 57.345 -0.050 0.000 1.229 535 W CB 1.718 31.150 29.460 -0.047 0.000 1.355 535 W HN 0.847 nan 8.180 nan 0.000 0.555 536 V N 3.222 122.421 119.914 -1.190 0.000 3.012 536 V HA 0.638 4.773 4.120 0.025 0.000 0.307 536 V C -2.454 172.694 176.094 -1.578 0.000 1.166 536 V CA -2.675 58.942 62.300 -1.138 0.000 0.974 536 V CB 1.446 32.988 31.823 -0.468 0.000 1.040 536 V HN 0.581 nan 8.190 nan 0.000 0.428 537 P HA 0.323 nan 4.420 nan 0.000 0.270 537 P C -0.293 176.752 177.300 -0.426 0.000 1.223 537 P CA 0.340 63.054 63.100 -0.643 0.000 0.785 537 P CB 0.949 32.495 31.700 -0.256 0.000 0.923 538 A N 1.943 124.564 122.820 -0.331 0.000 2.269 538 A HA 0.638 4.973 4.320 0.025 0.000 0.319 538 A C -0.098 177.254 177.584 -0.387 0.000 1.110 538 A CA -0.181 51.577 52.037 -0.466 0.000 0.847 538 A CB -0.204 18.367 19.000 -0.715 0.000 1.161 538 A HN 0.815 nan 8.150 nan 0.000 0.497 539 H N 0.000 119.049 119.070 -0.035 0.000 2.539 539 H HA 0.000 4.571 4.556 0.025 0.000 0.296 539 H CA 0.000 56.035 56.048 -0.022 0.000 1.023 539 H CB 0.000 29.756 29.762 -0.009 0.000 1.292 539 H HN 0.000 nan 8.280 nan 0.000 0.496