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 2fss_1_B DATA FIRST_RESID 1 DATA SEQUENCE AKIVLVLYDA GXXXXXXXKL YGCTENKLGI ANWLKDQGHE LITTSDEEGG DATA SEQUENCE NSVLDQHIPD ADIIITTPFH PAYITKERID KAKKLKLVVV AGVGSDHIDL DATA SEQUENCE DYINQTGKKI SVLEVTGSNV VSVAEHVVMT MLVLVRNFVP AHEQIINHDW DATA SEQUENCE EVAAIAKDAY DIEGKTIATI GAGRIGYRVL ERLVPFNPKE LLYYDYQALP DATA SEQUENCE KDAEEKVGAR RVENIEELVA QADIVTVNAP LHAGTKGLIN KELLSKFKKG DATA SEQUENCE AWLVNTARGA ICVAEDVAAA LESGQLRGYG GDVWFPQPAP KDHPWRDMRN DATA SEQUENCE KYGAGNAMTP HYSGTTLDAQ TRYAQGTKNI LESFFTGKFD YRPQDIILLN DATA SEQUENCE GEY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.699 177.584 0.192 0.000 1.274 1 A CA 0.000 52.197 52.037 0.266 0.000 0.836 1 A CB 0.000 19.166 19.000 0.276 0.000 0.831 2 K N 2.027 122.508 120.400 0.135 0.000 2.211 2 K HA 0.738 5.059 4.320 0.001 0.000 0.275 2 K C -1.242 175.400 176.600 0.070 0.000 1.024 2 K CA -0.406 55.936 56.287 0.092 0.000 0.887 2 K CB 0.561 33.111 32.500 0.083 0.000 1.084 2 K HN 0.581 nan 8.250 nan 0.000 0.463 3 I N 4.044 124.644 120.570 0.051 0.000 2.465 3 I HA 0.242 4.413 4.170 0.001 0.000 0.291 3 I C -0.840 175.281 176.117 0.006 0.000 1.014 3 I CA -1.106 60.214 61.300 0.033 0.000 1.093 3 I CB 2.125 40.165 38.000 0.066 0.000 1.267 3 I HN 0.227 nan 8.210 nan 0.000 0.431 4 V N 6.700 126.614 119.914 0.000 0.000 2.384 4 V HA 0.370 4.490 4.120 0.001 0.000 0.287 4 V C -0.514 175.580 176.094 0.001 0.000 1.020 4 V CA -0.633 61.662 62.300 -0.008 0.000 0.850 4 V CB 1.696 33.531 31.823 0.020 0.000 0.987 4 V HN 0.400 nan 8.190 nan 0.000 0.436 5 L N 7.508 128.732 121.223 0.001 0.000 2.280 5 L HA 0.661 5.002 4.340 0.001 0.000 0.287 5 L C -0.498 176.377 176.870 0.009 0.000 1.023 5 L CA 0.019 54.863 54.840 0.006 0.000 0.819 5 L CB 1.608 43.675 42.059 0.014 0.000 1.212 5 L HN 0.415 nan 8.230 nan 0.000 0.420 6 V N 7.014 126.935 119.914 0.013 0.000 2.357 6 V HA 0.548 4.668 4.120 0.001 0.000 0.284 6 V C 0.101 176.213 176.094 0.030 0.000 1.018 6 V CA -0.400 61.924 62.300 0.039 0.000 0.841 6 V CB 1.231 33.085 31.823 0.051 0.000 0.991 6 V HN 0.692 nan 8.190 nan 0.000 0.437 7 L N 3.765 124.994 121.223 0.009 0.000 2.277 7 L HA 0.633 4.974 4.340 0.001 0.000 0.254 7 L C -0.783 175.988 176.870 -0.165 0.000 1.044 7 L CA -1.211 53.569 54.840 -0.099 0.000 0.842 7 L CB 2.287 44.232 42.059 -0.190 0.000 1.422 7 L HN 0.700 nan 8.230 nan 0.000 0.422 8 Y N -1.526 118.694 120.300 -0.132 0.000 2.326 8 Y HA 0.337 4.887 4.550 0.001 0.000 0.333 8 Y C -0.286 175.491 175.900 -0.206 0.000 1.240 8 Y CA -1.187 56.706 58.100 -0.345 0.000 1.365 8 Y CB -0.200 38.163 38.460 -0.163 0.000 1.289 8 Y HN 0.299 nan 8.280 nan 0.000 0.548 9 D N 1.406 121.801 120.400 -0.009 0.000 2.304 9 D HA 0.446 5.086 4.640 0.001 0.000 0.250 9 D C 0.069 176.434 176.300 0.109 0.000 1.107 9 D CA 0.125 54.142 54.000 0.028 0.000 0.885 9 D CB 1.861 42.652 40.800 -0.014 0.000 1.192 9 D HN 0.829 nan 8.370 nan 0.000 0.436 10 A N 2.537 125.417 122.820 0.099 0.000 3.658 10 A HA 0.692 5.012 4.320 0.001 0.000 0.188 10 A C 0.966 178.564 177.584 0.024 0.000 1.601 10 A CA 0.231 52.319 52.037 0.086 0.000 1.765 10 A CB -0.717 18.354 19.000 0.118 0.000 1.546 10 A HN 0.499 nan 8.150 nan 0.000 0.555 20 L N 3.362 124.344 121.223 -0.402 0.000 2.437 20 L HA 0.319 4.659 4.340 0.001 0.000 0.243 20 L C 0.087 176.858 176.870 -0.165 0.000 1.346 20 L CA -0.346 54.376 54.840 -0.195 0.000 1.233 20 L CB -0.254 41.760 42.059 -0.075 0.000 1.436 20 L HN 0.264 nan 8.230 nan 0.000 0.416 21 Y N 1.267 121.564 120.300 -0.004 0.000 2.163 21 Y HA -0.183 4.368 4.550 0.001 0.000 0.288 21 Y C 2.267 178.134 175.900 -0.055 0.000 1.136 21 Y CA 1.059 59.149 58.100 -0.016 0.000 1.147 21 Y CB -0.291 38.166 38.460 -0.005 0.000 0.987 21 Y HN 0.644 nan 8.280 nan 0.000 0.509 22 G N -0.091 108.761 108.800 0.086 0.000 4.637 22 G HA2 -0.467 3.494 3.960 0.001 0.000 0.359 22 G HA3 -0.467 3.494 3.960 0.001 0.000 0.359 22 G C 0.541 175.172 174.900 -0.448 0.000 1.577 22 G CA 1.194 46.199 45.100 -0.158 0.000 1.463 22 G HN 0.704 nan 8.290 nan 0.000 0.849 23 C N -1.753 117.403 119.300 -0.241 0.000 2.771 23 C HA 0.855 5.315 4.460 0.001 0.000 0.333 23 C C 2.153 177.075 174.990 -0.114 0.000 1.267 23 C CA 0.818 59.688 59.018 -0.246 0.000 1.721 23 C CB 1.052 28.770 27.740 -0.036 0.000 2.222 23 C HN 1.297 nan 8.230 nan 0.000 0.485 24 T N -1.075 113.428 114.554 -0.085 0.000 2.759 24 T HA -0.176 4.175 4.350 0.001 0.000 0.269 24 T C 1.090 175.784 174.700 -0.010 0.000 1.042 24 T CA 2.231 64.307 62.100 -0.039 0.000 1.140 24 T CB -0.553 68.297 68.868 -0.029 0.000 0.864 24 T HN 0.832 nan 8.240 nan 0.000 0.455 25 E N 1.816 122.013 120.200 -0.005 0.000 2.051 25 E HA -0.049 4.302 4.350 0.001 0.000 0.192 25 E C 2.231 178.841 176.600 0.017 0.000 0.991 25 E CA 1.300 57.704 56.400 0.007 0.000 0.799 25 E CB -0.212 29.492 29.700 0.007 0.000 0.748 25 E HN 0.497 nan 8.360 nan 0.000 0.449 26 N N 0.011 118.722 118.700 0.017 0.000 2.392 26 N HA 0.039 4.779 4.740 0.001 0.000 0.177 26 N C -0.512 175.053 175.510 0.091 0.000 1.066 26 N CA 0.250 53.329 53.050 0.049 0.000 0.895 26 N CB 0.391 38.893 38.487 0.025 0.000 0.988 26 N HN 0.049 nan 8.380 nan 0.000 0.457 27 K N 0.869 121.304 120.400 0.058 0.000 3.148 27 K HA -0.172 4.148 4.320 0.001 0.000 0.267 27 K C -0.167 176.487 176.600 0.090 0.000 0.996 27 K CA 0.140 56.463 56.287 0.061 0.000 0.737 27 K CB -1.883 30.656 32.500 0.065 0.000 1.308 27 K HN 0.199 nan 8.250 nan 0.000 0.470 28 L N -2.358 118.929 121.223 0.108 0.000 4.312 28 L HA -0.351 3.989 4.340 0.001 0.000 0.427 28 L C 1.175 178.060 176.870 0.025 0.000 1.149 28 L CA 1.001 55.894 54.840 0.087 0.000 0.978 28 L CB -2.003 40.070 42.059 0.025 0.000 1.963 28 L HN 0.870 nan 8.230 nan 0.000 0.970 29 G N 0.307 109.210 108.800 0.171 0.000 2.187 29 G HA2 -0.343 3.617 3.960 0.001 0.000 0.261 29 G HA3 -0.343 3.617 3.960 0.001 0.000 0.261 29 G C 0.582 175.529 174.900 0.078 0.000 1.000 29 G CA 0.650 45.836 45.100 0.143 0.000 0.718 29 G HN 0.888 nan 8.290 nan 0.000 0.519 30 I N -3.417 117.220 120.570 0.111 0.000 4.018 30 I HA 0.675 4.846 4.170 0.001 0.000 0.337 30 I C 2.110 178.403 176.117 0.293 0.000 1.327 30 I CA 0.628 62.063 61.300 0.224 0.000 1.100 30 I CB -0.072 38.077 38.000 0.249 0.000 1.025 30 I HN 0.096 nan 8.210 nan 0.000 0.396 31 A N 2.600 125.534 122.820 0.189 0.000 1.892 31 A HA -0.231 4.090 4.320 0.001 0.000 0.218 31 A C 1.999 179.671 177.584 0.146 0.000 1.188 31 A CA 2.428 54.553 52.037 0.148 0.000 0.631 31 A CB -0.734 18.327 19.000 0.103 0.000 0.822 31 A HN 0.544 nan 8.150 nan 0.000 0.447 32 N N -2.000 116.794 118.700 0.156 0.000 2.207 32 N HA -0.122 4.618 4.740 0.001 0.000 0.182 32 N C 1.352 176.958 175.510 0.160 0.000 1.020 32 N CA 1.220 54.347 53.050 0.128 0.000 0.858 32 N CB -0.608 37.947 38.487 0.113 0.000 0.991 32 N HN 0.747 nan 8.380 nan 0.000 0.427 33 W N 2.002 123.329 121.300 0.044 0.000 2.325 33 W HA -0.079 4.581 4.660 0.001 0.000 0.299 33 W C 1.720 178.279 176.519 0.067 0.000 1.215 33 W CA 1.246 58.623 57.345 0.053 0.000 1.244 33 W CB -0.360 29.140 29.460 0.068 0.000 1.140 33 W HN -0.003 nan 8.180 nan 0.000 0.523 34 L N 0.085 121.375 121.223 0.113 0.000 2.068 34 L HA -0.150 4.190 4.340 0.001 0.000 0.204 34 L C 2.752 179.568 176.870 -0.090 0.000 1.076 34 L CA 1.313 56.139 54.840 -0.023 0.000 0.753 34 L CB -0.984 41.182 42.059 0.178 0.000 0.910 34 L HN -0.163 nan 8.230 nan 0.000 0.439 35 K N 0.284 120.668 120.400 -0.027 0.000 2.020 35 K HA -0.243 4.077 4.320 0.001 0.000 0.212 35 K C 1.639 178.162 176.600 -0.129 0.000 1.050 35 K CA 1.974 58.228 56.287 -0.055 0.000 0.929 35 K CB -0.143 32.351 32.500 -0.010 0.000 0.714 35 K HN 0.248 nan 8.250 nan 0.000 0.443 36 D N 0.599 120.921 120.400 -0.131 0.000 2.265 36 D HA -0.134 4.507 4.640 0.001 0.000 0.208 36 D C 1.380 177.519 176.300 -0.267 0.000 0.977 36 D CA 1.082 54.986 54.000 -0.159 0.000 0.871 36 D CB 0.061 40.796 40.800 -0.109 0.000 0.925 36 D HN 0.383 nan 8.370 nan 0.000 0.485 37 Q N -0.955 118.598 119.800 -0.412 0.000 2.360 37 Q HA 0.257 4.597 4.340 0.001 0.000 0.202 37 Q C 1.086 176.653 176.000 -0.721 0.000 0.915 37 Q CA 0.350 55.787 55.803 -0.610 0.000 0.943 37 Q CB 0.837 29.063 28.738 -0.853 0.000 1.064 37 Q HN 0.225 nan 8.270 nan 0.000 0.511 38 G N 1.090 109.611 108.800 -0.465 0.000 2.148 38 G HA2 -0.232 3.729 3.960 0.001 0.000 0.254 38 G HA3 -0.232 3.729 3.960 0.001 0.000 0.254 38 G C -0.141 174.557 174.900 -0.336 0.000 0.981 38 G CA -0.120 44.770 45.100 -0.350 0.000 0.670 38 G HN 0.375 nan 8.290 nan 0.000 0.528 39 H N 0.327 119.276 119.070 -0.201 0.000 2.551 39 H HA 0.495 5.051 4.556 0.001 0.000 0.358 39 H C 0.379 175.665 175.328 -0.071 0.000 1.151 39 H CA 0.019 55.976 56.048 -0.151 0.000 1.374 39 H CB 1.250 30.883 29.762 -0.215 0.000 1.473 39 H HN 0.508 nan 8.280 nan 0.000 0.574 40 E N 2.182 122.452 120.200 0.117 0.000 2.133 40 E HA 0.271 4.622 4.350 0.001 0.000 0.274 40 E C -1.223 175.407 176.600 0.050 0.000 0.930 40 E CA -0.904 55.530 56.400 0.057 0.000 0.770 40 E CB 0.739 30.464 29.700 0.042 0.000 1.104 40 E HN 0.193 nan 8.360 nan 0.000 0.403 41 L N 6.293 127.535 121.223 0.032 0.000 2.298 41 L HA 0.431 4.771 4.340 0.001 0.000 0.284 41 L C -1.492 175.358 176.870 -0.034 0.000 1.013 41 L CA -0.507 54.345 54.840 0.020 0.000 0.824 41 L CB 1.098 43.191 42.059 0.057 0.000 1.221 41 L HN 0.522 nan 8.230 nan 0.000 0.418 42 I N 4.362 124.880 120.570 -0.087 0.000 2.321 42 I HA 0.450 4.621 4.170 0.001 0.000 0.291 42 I C 0.071 176.141 176.117 -0.078 0.000 0.998 42 I CA 0.134 61.338 61.300 -0.161 0.000 1.227 42 I CB 1.668 39.420 38.000 -0.413 0.000 1.368 42 I HN 0.543 nan 8.210 nan 0.000 0.466 43 T N 4.160 118.688 114.554 -0.043 0.000 2.792 43 T HA 0.643 4.993 4.350 0.001 0.000 0.280 43 T C -0.217 174.483 174.700 0.000 0.000 0.990 43 T CA -0.632 61.461 62.100 -0.011 0.000 0.960 43 T CB 1.417 70.285 68.868 0.001 0.000 0.939 43 T HN 0.636 nan 8.240 nan 0.000 0.439 44 T N 0.292 114.856 114.554 0.016 0.000 2.894 44 T HA 0.485 4.835 4.350 0.001 0.000 0.309 44 T C 0.536 175.267 174.700 0.051 0.000 1.208 44 T CA -0.490 61.634 62.100 0.039 0.000 1.016 44 T CB 1.348 70.256 68.868 0.067 0.000 1.192 44 T HN 0.479 nan 8.240 nan 0.000 0.491 45 S N 1.548 117.280 115.700 0.053 0.000 2.554 45 S HA 0.247 4.717 4.470 0.001 0.000 0.226 45 S C 0.080 174.807 174.600 0.212 0.000 0.980 45 S CA -0.268 57.984 58.200 0.086 0.000 0.939 45 S CB -0.027 63.117 63.200 -0.094 0.000 0.832 45 S HN 0.672 nan 8.310 nan 0.000 0.486 46 D N 2.779 123.262 120.400 0.138 0.000 2.441 46 D HA 0.203 4.843 4.640 0.001 0.000 0.221 46 D C 0.819 177.188 176.300 0.116 0.000 1.156 46 D CA -0.151 53.924 54.000 0.125 0.000 0.896 46 D CB 0.529 41.384 40.800 0.092 0.000 1.028 46 D HN 0.633 nan 8.370 nan 0.000 0.509 47 E N 1.976 122.246 120.200 0.116 0.000 2.641 47 E HA 0.143 4.494 4.350 0.001 0.000 0.224 47 E C -0.356 176.292 176.600 0.080 0.000 0.951 47 E CA -0.414 56.037 56.400 0.084 0.000 1.102 47 E CB 0.481 30.208 29.700 0.046 0.000 1.091 47 E HN 0.155 nan 8.360 nan 0.000 0.507 48 E N 0.616 120.861 120.200 0.075 0.000 2.210 48 E HA 0.324 4.674 4.350 0.001 0.000 0.266 48 E C -0.049 176.579 176.600 0.046 0.000 0.883 48 E CA -0.521 55.915 56.400 0.061 0.000 0.761 48 E CB 1.863 31.594 29.700 0.052 0.000 1.156 48 E HN 0.191 nan 8.360 nan 0.000 0.412 49 G N 1.302 110.122 108.800 0.034 0.000 2.641 49 G HA2 0.390 4.350 3.960 0.001 0.000 0.207 49 G HA3 0.390 4.350 3.960 0.001 0.000 0.207 49 G C 0.560 175.477 174.900 0.029 0.000 1.137 49 G CA 0.665 45.781 45.100 0.027 0.000 0.824 49 G HN 0.622 nan 8.290 nan 0.000 0.547 50 G N -1.302 107.514 108.800 0.026 0.000 2.490 50 G HA2 0.414 4.374 3.960 0.001 0.000 0.308 50 G HA3 0.414 4.374 3.960 0.001 0.000 0.308 50 G C 0.024 174.932 174.900 0.014 0.000 1.286 50 G CA 0.672 45.784 45.100 0.021 0.000 0.825 50 G HN 0.751 nan 8.290 nan 0.000 0.479 51 N N -1.829 116.876 118.700 0.009 0.000 1.710 51 N HA -0.272 4.468 4.740 0.001 0.000 0.213 51 N C 0.980 176.501 175.510 0.018 0.000 1.023 51 N CA 3.307 56.364 53.050 0.011 0.000 4.075 51 N CB -1.741 36.754 38.487 0.014 0.000 0.686 51 N HN 1.805 nan 8.380 nan 0.000 0.276 52 S N -0.324 115.394 115.700 0.030 0.000 2.580 52 S HA 0.302 4.772 4.470 0.001 0.000 0.266 52 S C 1.772 176.403 174.600 0.052 0.000 1.354 52 S CA -0.091 58.138 58.200 0.047 0.000 1.008 52 S CB 1.103 64.340 63.200 0.061 0.000 0.898 52 S HN 0.442 nan 8.310 nan 0.000 0.555 53 V N 1.460 121.423 119.914 0.081 0.000 2.392 53 V HA -0.163 3.958 4.120 0.001 0.000 0.249 53 V C 2.361 178.567 176.094 0.187 0.000 1.059 53 V CA 1.963 64.345 62.300 0.136 0.000 1.051 53 V CB -1.258 30.661 31.823 0.160 0.000 0.658 53 V HN 0.829 nan 8.190 nan 0.000 0.455 54 L N 0.693 121.998 121.223 0.137 0.000 1.990 54 L HA -0.222 4.119 4.340 0.001 0.000 0.213 54 L C 2.183 179.114 176.870 0.101 0.000 1.072 54 L CA 2.228 57.144 54.840 0.127 0.000 0.755 54 L CB -1.086 41.028 42.059 0.092 0.000 0.889 54 L HN 0.336 nan 8.230 nan 0.000 0.432 55 D N -0.951 119.485 120.400 0.061 0.000 2.178 55 D HA -0.212 4.428 4.640 0.001 0.000 0.201 55 D C 2.143 178.435 176.300 -0.013 0.000 0.980 55 D CA 1.264 55.282 54.000 0.030 0.000 0.842 55 D CB -0.042 40.771 40.800 0.023 0.000 0.948 55 D HN 0.581 nan 8.370 nan 0.000 0.472 56 Q N -0.422 119.340 119.800 -0.063 0.000 2.181 56 Q HA -0.140 4.200 4.340 0.001 0.000 0.205 56 Q C 1.461 177.252 176.000 -0.348 0.000 0.980 56 Q CA 0.990 56.657 55.803 -0.226 0.000 0.862 56 Q CB 0.083 28.617 28.738 -0.339 0.000 0.905 56 Q HN 0.507 nan 8.270 nan 0.000 0.429 57 H N -1.433 117.654 119.070 0.029 0.000 2.705 57 H HA 0.154 4.710 4.556 0.001 0.000 0.269 57 H C 1.672 177.018 175.328 0.030 0.000 0.998 57 H CA -0.003 56.063 56.048 0.030 0.000 1.193 57 H CB 0.530 30.311 29.762 0.032 0.000 1.485 57 H HN 0.189 nan 8.280 nan 0.000 0.521 58 I N 1.707 122.341 120.570 0.106 0.000 2.208 58 I HA -0.171 4.000 4.170 0.001 0.000 0.245 58 I C -0.658 175.496 176.117 0.061 0.000 1.097 58 I CA 1.139 62.484 61.300 0.075 0.000 1.363 58 I CB -0.558 37.476 38.000 0.055 0.000 1.051 58 I HN 0.140 nan 8.210 nan 0.000 0.413 59 P HA -0.149 nan 4.420 nan 0.000 0.218 59 P C 0.349 177.679 177.300 0.051 0.000 1.148 59 P CA 1.495 64.619 63.100 0.040 0.000 0.822 59 P CB -0.105 31.609 31.700 0.023 0.000 0.784 60 D N -2.291 118.149 120.400 0.068 0.000 2.535 60 D HA 0.192 4.832 4.640 0.001 0.000 0.229 60 D C 0.054 176.406 176.300 0.087 0.000 1.238 60 D CA -0.539 53.506 54.000 0.075 0.000 0.824 60 D CB -0.513 40.333 40.800 0.076 0.000 1.045 60 D HN -0.066 nan 8.370 nan 0.000 0.500 61 A N 0.614 123.484 122.820 0.084 0.000 2.409 61 A HA 0.236 4.556 4.320 0.001 0.000 0.267 61 A C 0.807 178.423 177.584 0.054 0.000 1.127 61 A CA -0.309 51.770 52.037 0.070 0.000 0.795 61 A CB 0.495 19.532 19.000 0.062 0.000 1.061 61 A HN 0.089 nan 8.150 nan 0.000 0.502 62 D N 1.503 121.939 120.400 0.060 0.000 2.271 62 D HA 0.120 4.760 4.640 0.001 0.000 0.206 62 D C 0.174 176.447 176.300 -0.044 0.000 0.967 62 D CA 1.283 55.321 54.000 0.064 0.000 0.867 62 D CB 0.308 41.200 40.800 0.154 0.000 0.960 62 D HN 0.567 nan 8.370 nan 0.000 0.509 63 I N 0.923 121.452 120.570 -0.068 0.000 2.686 63 I HA 0.345 4.516 4.170 0.001 0.000 0.295 63 I C -0.908 175.158 176.117 -0.086 0.000 1.114 63 I CA -0.737 60.464 61.300 -0.164 0.000 1.038 63 I CB 2.920 40.780 38.000 -0.233 0.000 1.238 63 I HN -0.309 nan 8.210 nan 0.000 0.420 64 I N 5.981 126.495 120.570 -0.093 0.000 2.498 64 I HA 0.482 4.652 4.170 0.001 0.000 0.290 64 I C -0.731 175.351 176.117 -0.058 0.000 1.032 64 I CA -0.492 60.780 61.300 -0.048 0.000 1.073 64 I CB 2.250 40.237 38.000 -0.021 0.000 1.251 64 I HN 0.322 nan 8.210 nan 0.000 0.426 65 I N 5.281 125.830 120.570 -0.035 0.000 2.378 65 I HA 0.426 4.597 4.170 0.001 0.000 0.291 65 I C 0.208 176.316 176.117 -0.015 0.000 0.992 65 I CA -0.250 61.030 61.300 -0.033 0.000 1.154 65 I CB 1.895 39.882 38.000 -0.022 0.000 1.315 65 I HN 0.629 nan 8.210 nan 0.000 0.448 66 T N 0.851 115.400 114.554 -0.008 0.000 2.910 66 T HA 0.666 5.016 4.350 0.001 0.000 0.287 66 T C -0.437 174.230 174.700 -0.055 0.000 1.050 66 T CA -0.791 61.305 62.100 -0.007 0.000 1.011 66 T CB 2.249 71.183 68.868 0.109 0.000 1.195 66 T HN 0.506 nan 8.240 nan 0.000 0.540 67 T N 0.582 115.058 114.554 -0.131 0.000 2.933 67 T HA 0.571 4.921 4.350 0.001 0.000 0.305 67 T C -2.407 172.114 174.700 -0.297 0.000 1.092 67 T CA -1.851 60.171 62.100 -0.130 0.000 1.008 67 T CB 1.679 70.560 68.868 0.023 0.000 1.102 67 T HN 0.401 nan 8.240 nan 0.000 0.469 68 P HA 0.199 nan 4.420 nan 0.000 0.242 68 P C 0.493 177.482 177.300 -0.518 0.000 1.197 68 P CA 0.386 63.149 63.100 -0.562 0.000 0.765 68 P CB -0.146 31.210 31.700 -0.572 0.000 0.936 69 F N -2.310 117.697 119.950 0.095 0.000 2.727 69 F HA 0.226 4.754 4.527 0.001 0.000 0.302 69 F C 0.884 176.864 175.800 0.300 0.000 1.097 69 F CA 0.229 58.361 58.000 0.220 0.000 1.330 69 F CB -0.236 38.936 39.000 0.286 0.000 1.084 69 F HN -0.008 nan 8.300 nan 0.000 0.578 70 H N -0.550 118.607 119.070 0.145 0.000 2.922 70 H HA 0.282 4.838 4.556 0.001 0.000 0.219 70 H C -3.053 172.192 175.328 -0.139 0.000 1.356 70 H CA -1.971 54.117 56.048 0.065 0.000 1.424 70 H CB 0.582 30.451 29.762 0.179 0.000 2.045 70 H HN -0.209 nan 8.280 nan 0.000 0.595 71 P HA 0.250 nan 4.420 nan 0.000 0.276 71 P C -0.492 176.350 177.300 -0.763 0.000 1.253 71 P CA -0.222 62.428 63.100 -0.750 0.000 0.766 71 P CB 1.122 32.249 31.700 -0.954 0.000 0.845 72 A N 4.488 127.045 122.820 -0.438 0.000 2.396 72 A HA 0.249 4.569 4.320 0.001 0.000 0.279 72 A C -0.586 176.875 177.584 -0.205 0.000 1.165 72 A CA -0.260 51.633 52.037 -0.239 0.000 0.824 72 A CB -0.658 18.310 19.000 -0.053 0.000 1.100 72 A HN 0.441 nan 8.150 nan 0.000 0.516 73 Y N 3.174 123.509 120.300 0.058 0.000 2.537 73 Y HA 0.165 4.715 4.550 0.001 0.000 0.339 73 Y C 0.588 176.524 175.900 0.059 0.000 1.066 73 Y CA -0.347 57.803 58.100 0.084 0.000 1.357 73 Y CB 0.393 38.877 38.460 0.038 0.000 1.175 73 Y HN 0.424 nan 8.280 nan 0.000 0.525 74 I N 5.022 125.679 120.570 0.145 0.000 2.268 74 I HA 0.084 4.254 4.170 0.001 0.000 0.290 74 I C 0.620 176.782 176.117 0.075 0.000 1.125 74 I CA -0.389 60.956 61.300 0.075 0.000 1.236 74 I CB -0.869 37.135 38.000 0.008 0.000 1.469 74 I HN 0.574 nan 8.210 nan 0.000 0.512 75 T N 1.210 115.811 114.554 0.078 0.000 2.862 75 T HA 0.345 4.696 4.350 0.001 0.000 0.276 75 T C 1.278 175.973 174.700 -0.009 0.000 0.974 75 T CA -0.659 61.462 62.100 0.035 0.000 0.966 75 T CB 1.891 70.771 68.868 0.021 0.000 1.072 75 T HN 0.387 nan 8.240 nan 0.000 0.538 76 K N 0.293 120.612 120.400 -0.134 0.000 2.044 76 K HA -0.189 4.132 4.320 0.001 0.000 0.210 76 K C 2.239 178.734 176.600 -0.176 0.000 1.049 76 K CA 2.029 58.089 56.287 -0.378 0.000 0.927 76 K CB -0.243 31.837 32.500 -0.700 0.000 0.713 76 K HN 0.637 nan 8.250 nan 0.000 0.443 77 E N 0.232 120.365 120.200 -0.111 0.000 2.077 77 E HA -0.147 4.203 4.350 0.001 0.000 0.193 77 E C 1.991 178.594 176.600 0.005 0.000 0.989 77 E CA 1.279 57.652 56.400 -0.046 0.000 0.800 77 E CB -0.005 29.672 29.700 -0.037 0.000 0.746 77 E HN 0.207 nan 8.360 nan 0.000 0.452 78 R N -0.154 120.358 120.500 0.020 0.000 2.093 78 R HA 0.066 4.406 4.340 0.001 0.000 0.224 78 R C 2.377 178.713 176.300 0.060 0.000 1.101 78 R CA 0.928 57.053 56.100 0.042 0.000 0.979 78 R CB -0.265 30.065 30.300 0.050 0.000 0.877 78 R HN 0.187 nan 8.270 nan 0.000 0.441 79 I N 1.058 121.681 120.570 0.088 0.000 2.226 79 I HA -0.266 3.905 4.170 0.001 0.000 0.245 79 I C 1.557 177.755 176.117 0.135 0.000 1.100 79 I CA 1.238 62.614 61.300 0.126 0.000 1.374 79 I CB -0.234 37.904 38.000 0.229 0.000 1.057 79 I HN 0.071 nan 8.210 nan 0.000 0.413 80 D N 0.973 121.470 120.400 0.160 0.000 2.144 80 D HA -0.163 4.478 4.640 0.001 0.000 0.199 80 D C 2.127 178.471 176.300 0.074 0.000 0.984 80 D CA 1.242 55.322 54.000 0.132 0.000 0.834 80 D CB -0.104 40.766 40.800 0.116 0.000 0.955 80 D HN 0.308 nan 8.370 nan 0.000 0.465 81 K N 0.159 120.593 120.400 0.057 0.000 2.305 81 K HA 0.152 4.473 4.320 0.001 0.000 0.199 81 K C 0.796 177.421 176.600 0.041 0.000 1.047 81 K CA 0.174 56.486 56.287 0.041 0.000 0.976 81 K CB 0.370 32.889 32.500 0.031 0.000 0.765 81 K HN -0.061 nan 8.250 nan 0.000 0.474 82 A N 2.272 125.120 122.820 0.047 0.000 3.026 82 A HA 0.034 4.354 4.320 0.001 0.000 0.272 82 A C 0.721 178.328 177.584 0.038 0.000 1.782 82 A CA 0.029 52.091 52.037 0.042 0.000 1.451 82 A CB -0.046 18.977 19.000 0.039 0.000 1.081 82 A HN 0.026 nan 8.150 nan 0.000 0.611 83 K N 0.975 121.398 120.400 0.039 0.000 2.211 83 K HA -0.070 4.250 4.320 0.001 0.000 0.203 83 K C 0.853 177.477 176.600 0.040 0.000 1.050 83 K CA 1.293 57.602 56.287 0.036 0.000 0.945 83 K CB 0.035 32.555 32.500 0.035 0.000 0.732 83 K HN 0.644 nan 8.250 nan 0.000 0.451 84 K N 0.552 120.980 120.400 0.047 0.000 2.399 84 K HA 0.120 4.440 4.320 0.001 0.000 0.204 84 K C -0.153 176.482 176.600 0.059 0.000 1.023 84 K CA -0.366 55.957 56.287 0.059 0.000 1.127 84 K CB 0.280 32.822 32.500 0.070 0.000 0.856 84 K HN -0.099 nan 8.250 nan 0.000 0.514 85 L N 1.536 122.782 121.223 0.037 0.000 2.361 85 L HA 0.064 4.404 4.340 0.001 0.000 0.278 85 L C 0.389 177.264 176.870 0.009 0.000 1.113 85 L CA 0.863 55.711 54.840 0.013 0.000 0.849 85 L CB 0.623 42.682 42.059 0.000 0.000 1.155 85 L HN -0.041 nan 8.230 nan 0.000 0.452 86 K N 4.351 124.748 120.400 -0.006 0.000 2.464 86 K HA 0.340 4.661 4.320 0.001 0.000 0.206 86 K C -1.019 175.518 176.600 -0.104 0.000 1.186 86 K CA -0.234 56.069 56.287 0.025 0.000 0.990 86 K CB 0.733 33.379 32.500 0.243 0.000 1.003 86 K HN 0.411 nan 8.250 nan 0.000 0.562 87 L N 0.840 121.913 121.223 -0.250 0.000 2.543 87 L HA 0.389 4.729 4.340 0.001 0.000 0.265 87 L C -1.872 174.837 176.870 -0.268 0.000 0.945 87 L CA -0.731 53.892 54.840 -0.361 0.000 0.869 87 L CB 2.239 43.831 42.059 -0.778 0.000 1.294 87 L HN -0.271 nan 8.230 nan 0.000 0.405 88 V N 5.451 125.235 119.914 -0.217 0.000 2.448 88 V HA 0.645 4.766 4.120 0.001 0.000 0.295 88 V C -0.465 175.525 176.094 -0.174 0.000 1.025 88 V CA -0.665 61.536 62.300 -0.166 0.000 0.859 88 V CB 1.843 33.585 31.823 -0.134 0.000 0.988 88 V HN 0.518 nan 8.190 nan 0.000 0.431 89 V N 5.390 125.218 119.914 -0.143 0.000 2.513 89 V HA 0.472 4.593 4.120 0.001 0.000 0.299 89 V C -0.169 175.881 176.094 -0.074 0.000 1.035 89 V CA -0.694 61.531 62.300 -0.125 0.000 0.889 89 V CB 2.078 33.830 31.823 -0.119 0.000 0.988 89 V HN 0.594 nan 8.190 nan 0.000 0.440 90 V N 3.956 123.828 119.914 -0.071 0.000 2.333 90 V HA 0.491 4.612 4.120 0.001 0.000 0.274 90 V C 0.716 176.750 176.094 -0.100 0.000 1.028 90 V CA -0.469 61.802 62.300 -0.048 0.000 0.851 90 V CB 1.365 33.175 31.823 -0.023 0.000 1.000 90 V HN 0.986 nan 8.190 nan 0.000 0.456 91 A N 4.619 127.368 122.820 -0.118 0.000 2.915 91 A HA 0.732 5.053 4.320 0.001 0.000 0.292 91 A C 0.922 178.225 177.584 -0.469 0.000 1.632 91 A CA 0.678 52.621 52.037 -0.156 0.000 1.337 91 A CB -0.748 18.214 19.000 -0.063 0.000 1.111 91 A HN 1.524 nan 8.150 nan 0.000 0.569 92 G N -0.694 107.752 108.800 -0.590 0.000 2.291 92 G HA2 0.444 4.405 3.960 0.001 0.000 0.249 92 G HA3 0.444 4.405 3.960 0.001 0.000 0.249 92 G C -0.623 174.111 174.900 -0.275 0.000 1.340 92 G CA 0.223 44.759 45.100 -0.939 0.000 1.017 92 G HN 1.954 nan 8.290 nan 0.000 0.470 93 V N -2.290 117.539 119.914 -0.142 0.000 2.876 93 V HA 1.040 5.160 4.120 0.001 0.000 0.312 93 V C 0.277 176.358 176.094 -0.022 0.000 1.085 93 V CA 0.366 62.650 62.300 -0.027 0.000 0.945 93 V CB 1.293 33.148 31.823 0.053 0.000 1.017 93 V HN 3.010 nan 8.190 nan 0.000 0.428 94 G N 2.857 111.663 108.800 0.010 0.000 3.187 94 G HA2 0.299 4.260 3.960 0.001 0.000 0.682 94 G HA3 0.299 4.260 3.960 0.001 0.000 0.682 94 G C -0.179 174.761 174.900 0.066 0.000 1.266 94 G CA -0.034 45.088 45.100 0.036 0.000 0.902 94 G HN 2.273 nan 8.290 nan 0.000 0.589 95 S N -0.035 115.682 115.700 0.028 0.000 2.754 95 S HA 0.298 4.769 4.470 0.001 0.000 0.247 95 S C 0.853 175.396 174.600 -0.094 0.000 1.031 95 S CA 0.650 58.793 58.200 -0.095 0.000 1.014 95 S CB 0.662 63.798 63.200 -0.106 0.000 0.918 95 S HN 0.476 nan 8.310 nan 0.000 0.519 96 D N 2.674 123.118 120.400 0.073 0.000 2.178 96 D HA -0.166 4.475 4.640 0.001 0.000 0.201 96 D C 1.810 178.192 176.300 0.138 0.000 0.980 96 D CA 1.426 55.492 54.000 0.111 0.000 0.842 96 D CB -0.450 40.443 40.800 0.155 0.000 0.948 96 D HN 0.794 nan 8.370 nan 0.000 0.472 97 H N -0.271 118.829 119.070 0.049 0.000 2.556 97 H HA 0.161 4.718 4.556 0.001 0.000 0.268 97 H C 0.248 175.616 175.328 0.066 0.000 0.996 97 H CA 0.069 56.160 56.048 0.073 0.000 1.157 97 H CB -0.315 29.314 29.762 -0.221 0.000 1.355 97 H HN 0.153 nan 8.280 nan 0.000 0.597 98 I N 1.886 122.280 120.570 -0.294 0.000 2.378 98 I HA 0.045 4.215 4.170 0.001 0.000 0.291 98 I C 0.041 176.128 176.117 -0.051 0.000 0.992 98 I CA -0.785 60.392 61.300 -0.205 0.000 1.154 98 I CB 1.984 39.798 38.000 -0.311 0.000 1.315 98 I HN -0.111 nan 8.210 nan 0.000 0.448 99 D N 6.975 127.383 120.400 0.013 0.000 2.545 99 D HA 0.132 4.773 4.640 0.001 0.000 0.227 99 D C 1.170 177.511 176.300 0.068 0.000 1.150 99 D CA 0.191 54.229 54.000 0.064 0.000 1.046 99 D CB 0.454 41.310 40.800 0.092 0.000 1.098 99 D HN 0.486 nan 8.370 nan 0.000 0.502 100 L N 1.151 122.394 121.223 0.033 0.000 2.042 100 L HA -0.188 4.153 4.340 0.001 0.000 0.210 100 L C 2.049 178.943 176.870 0.040 0.000 1.076 100 L CA 1.131 55.968 54.840 -0.005 0.000 0.749 100 L CB -0.302 41.776 42.059 0.032 0.000 0.893 100 L HN 0.259 nan 8.230 nan 0.000 0.432 101 D N -0.551 119.938 120.400 0.149 0.000 2.123 101 D HA -0.294 4.347 4.640 0.001 0.000 0.196 101 D C 2.080 178.467 176.300 0.146 0.000 0.992 101 D CA 1.406 55.515 54.000 0.182 0.000 0.833 101 D CB -0.100 40.797 40.800 0.162 0.000 0.954 101 D HN 0.324 nan 8.370 nan 0.000 0.455 102 Y N 0.568 120.878 120.300 0.016 0.000 2.220 102 Y HA 0.027 4.577 4.550 0.001 0.000 0.291 102 Y C 2.069 177.957 175.900 -0.021 0.000 1.129 102 Y CA 1.126 59.226 58.100 0.001 0.000 1.161 102 Y CB -0.339 38.121 38.460 -0.000 0.000 0.997 102 Y HN 0.027 nan 8.280 nan 0.000 0.522 103 I N 0.527 121.042 120.570 -0.092 0.000 2.127 103 I HA -0.395 3.776 4.170 0.001 0.000 0.241 103 I C 2.638 178.622 176.117 -0.223 0.000 1.075 103 I CA 1.954 63.135 61.300 -0.199 0.000 1.334 103 I CB -0.619 37.297 38.000 -0.140 0.000 1.040 103 I HN 0.365 nan 8.210 nan 0.000 0.405 104 N N 0.581 119.172 118.700 -0.180 0.000 2.120 104 N HA -0.264 4.476 4.740 0.001 0.000 0.188 104 N C 1.980 177.430 175.510 -0.100 0.000 1.024 104 N CA 1.449 54.408 53.050 -0.152 0.000 0.852 104 N CB -0.111 38.305 38.487 -0.118 0.000 1.003 104 N HN 0.375 nan 8.380 nan 0.000 0.424 105 Q N 0.593 120.341 119.800 -0.086 0.000 2.061 105 Q HA -0.129 4.212 4.340 0.001 0.000 0.204 105 Q C 1.842 177.757 176.000 -0.142 0.000 0.984 105 Q CA 2.319 58.079 55.803 -0.071 0.000 0.846 105 Q CB -0.614 28.116 28.738 -0.013 0.000 0.902 105 Q HN 0.630 nan 8.270 nan 0.000 0.421 106 T N -3.559 110.821 114.554 -0.290 0.000 3.035 106 T HA 0.118 4.468 4.350 0.001 0.000 0.268 106 T C 1.397 175.993 174.700 -0.174 0.000 1.109 106 T CA 1.213 63.141 62.100 -0.286 0.000 1.119 106 T CB -0.094 68.478 68.868 -0.492 0.000 0.900 106 T HN 0.515 nan 8.240 nan 0.000 0.503 107 G N 1.290 109.998 108.800 -0.154 0.000 2.175 107 G HA2 -0.248 3.712 3.960 0.001 0.000 0.244 107 G HA3 -0.248 3.712 3.960 0.001 0.000 0.244 107 G C 0.016 174.850 174.900 -0.109 0.000 0.982 107 G CA -0.018 45.017 45.100 -0.108 0.000 0.641 107 G HN 0.652 nan 8.290 nan 0.000 0.527 108 K N 0.942 121.258 120.400 -0.141 0.000 2.451 108 K HA 0.196 4.516 4.320 0.001 0.000 0.280 108 K C 0.461 177.001 176.600 -0.100 0.000 1.020 108 K CA 0.190 56.410 56.287 -0.112 0.000 1.008 108 K CB 0.403 32.828 32.500 -0.126 0.000 0.917 108 K HN 0.042 nan 8.250 nan 0.000 0.478 109 K N 4.550 124.907 120.400 -0.071 0.000 2.307 109 K HA 0.194 4.515 4.320 0.001 0.000 0.240 109 K C -0.204 176.359 176.600 -0.062 0.000 1.214 109 K CA 0.177 56.423 56.287 -0.068 0.000 1.149 109 K CB -0.409 32.063 32.500 -0.046 0.000 1.668 109 K HN 0.445 nan 8.250 nan 0.000 0.314 110 I N 0.904 121.421 120.570 -0.089 0.000 2.406 110 I HA 0.123 4.293 4.170 0.001 0.000 0.290 110 I C 0.123 176.162 176.117 -0.130 0.000 0.999 110 I CA -0.570 60.673 61.300 -0.094 0.000 1.124 110 I CB 1.870 39.812 38.000 -0.096 0.000 1.289 110 I HN 0.105 nan 8.210 nan 0.000 0.441 111 S N 4.786 120.406 115.700 -0.134 0.000 2.585 111 S HA 0.598 5.068 4.470 0.001 0.000 0.277 111 S C -0.288 174.183 174.600 -0.215 0.000 1.241 111 S CA -0.602 57.491 58.200 -0.178 0.000 1.041 111 S CB 1.863 64.961 63.200 -0.171 0.000 0.987 111 S HN 0.330 nan 8.310 nan 0.000 0.512 112 V N 3.957 123.733 119.914 -0.229 0.000 2.525 112 V HA 0.532 4.653 4.120 0.001 0.000 0.299 112 V C -0.899 175.058 176.094 -0.228 0.000 1.034 112 V CA -0.534 61.637 62.300 -0.214 0.000 0.863 112 V CB 1.227 32.939 31.823 -0.184 0.000 0.999 112 V HN 0.668 nan 8.190 nan 0.000 0.423 113 L N 4.737 125.820 121.223 -0.233 0.000 2.388 113 L HA 0.727 5.068 4.340 0.001 0.000 0.264 113 L C -0.151 176.633 176.870 -0.143 0.000 0.998 113 L CA -0.218 54.487 54.840 -0.225 0.000 0.817 113 L CB 2.334 44.187 42.059 -0.343 0.000 1.338 113 L HN 0.852 nan 8.230 nan 0.000 0.414 114 E N 0.734 120.876 120.200 -0.097 0.000 2.393 114 E HA 0.610 4.961 4.350 0.001 0.000 0.265 114 E C -1.435 175.151 176.600 -0.023 0.000 0.941 114 E CA -0.965 55.400 56.400 -0.058 0.000 0.801 114 E CB 2.183 31.860 29.700 -0.039 0.000 1.313 114 E HN 0.167 nan 8.360 nan 0.000 0.435 115 V N 2.186 122.103 119.914 0.005 0.000 2.184 115 V HA 0.131 4.251 4.120 0.001 0.000 0.262 115 V C 0.345 176.496 176.094 0.096 0.000 1.209 115 V CA -0.272 62.067 62.300 0.064 0.000 1.070 115 V CB -0.541 31.360 31.823 0.131 0.000 1.244 115 V HN 0.771 nan 8.190 nan 0.000 0.477 116 T N 0.131 114.726 114.554 0.067 0.000 2.932 116 T HA 0.433 4.784 4.350 0.001 0.000 0.312 116 T C 1.435 176.189 174.700 0.089 0.000 1.071 116 T CA 0.589 62.733 62.100 0.074 0.000 1.128 116 T CB 1.269 70.169 68.868 0.053 0.000 0.984 116 T HN 1.381 nan 8.240 nan 0.000 0.549 117 G N 1.873 110.731 108.800 0.097 0.000 2.234 117 G HA2 -0.378 3.582 3.960 0.001 0.000 0.260 117 G HA3 -0.378 3.582 3.960 0.001 0.000 0.260 117 G C 1.207 176.172 174.900 0.107 0.000 0.987 117 G CA 0.996 46.151 45.100 0.091 0.000 0.625 117 G HN 1.718 nan 8.290 nan 0.000 0.532 118 S N 1.055 116.852 115.700 0.163 0.000 2.474 118 S HA -0.077 4.394 4.470 0.001 0.000 0.235 118 S C 1.844 176.533 174.600 0.149 0.000 0.997 118 S CA 1.564 59.865 58.200 0.167 0.000 0.949 118 S CB -0.261 63.154 63.200 0.360 0.000 0.766 118 S HN 1.026 nan 8.310 nan 0.000 0.517 119 N N 0.860 119.703 118.700 0.238 0.000 2.250 119 N HA 0.083 4.824 4.740 0.001 0.000 0.190 119 N C 1.329 176.916 175.510 0.129 0.000 1.116 119 N CA 0.395 53.586 53.050 0.235 0.000 0.881 119 N CB -0.365 38.326 38.487 0.340 0.000 1.006 119 N HN 0.340 nan 8.380 nan 0.000 0.491 120 V N 1.016 120.993 119.914 0.104 0.000 2.358 120 V HA -0.127 3.994 4.120 0.001 0.000 0.246 120 V C 2.538 178.667 176.094 0.058 0.000 1.047 120 V CA 1.153 63.504 62.300 0.084 0.000 1.035 120 V CB -0.307 31.565 31.823 0.081 0.000 0.658 120 V HN 0.088 nan 8.190 nan 0.000 0.452 121 V N 0.065 120.004 119.914 0.041 0.000 2.358 121 V HA -0.219 3.901 4.120 0.001 0.000 0.246 121 V C 2.554 178.658 176.094 0.017 0.000 1.047 121 V CA 2.210 64.524 62.300 0.024 0.000 1.035 121 V CB -0.641 31.190 31.823 0.012 0.000 0.658 121 V HN 0.589 nan 8.190 nan 0.000 0.452 122 S N 0.299 116.006 115.700 0.011 0.000 2.359 122 S HA -0.206 4.265 4.470 0.001 0.000 0.223 122 S C 2.019 176.627 174.600 0.013 0.000 1.039 122 S CA 1.753 59.952 58.200 -0.001 0.000 1.042 122 S CB -0.454 62.732 63.200 -0.023 0.000 0.915 122 S HN 0.402 nan 8.310 nan 0.000 0.439 123 V N 2.389 122.322 119.914 0.032 0.000 2.295 123 V HA -0.196 3.924 4.120 0.001 0.000 0.246 123 V C 2.760 178.888 176.094 0.057 0.000 1.049 123 V CA 1.591 63.917 62.300 0.043 0.000 1.024 123 V CB -1.502 30.361 31.823 0.067 0.000 0.648 123 V HN 0.551 nan 8.190 nan 0.000 0.447 124 A N -0.158 122.685 122.820 0.039 0.000 1.903 124 A HA -0.324 3.996 4.320 0.001 0.000 0.219 124 A C 2.196 179.779 177.584 -0.001 0.000 1.191 124 A CA 2.358 54.404 52.037 0.016 0.000 0.638 124 A CB -0.595 18.411 19.000 0.009 0.000 0.823 124 A HN 0.652 nan 8.150 nan 0.000 0.451 125 E N -1.836 118.367 120.200 0.005 0.000 2.077 125 E HA -0.232 4.118 4.350 0.001 0.000 0.193 125 E C 1.981 178.563 176.600 -0.030 0.000 0.989 125 E CA 1.336 57.726 56.400 -0.016 0.000 0.800 125 E CB -0.284 29.411 29.700 -0.007 0.000 0.746 125 E HN 0.862 nan 8.360 nan 0.000 0.452 126 H N 0.296 119.312 119.070 -0.090 0.000 2.352 126 H HA -0.113 4.443 4.556 0.001 0.000 0.299 126 H C 2.001 177.265 175.328 -0.105 0.000 1.097 126 H CA 1.560 57.542 56.048 -0.110 0.000 1.311 126 H CB 0.008 29.688 29.762 -0.136 0.000 1.377 126 H HN -0.066 nan 8.280 nan 0.000 0.504 127 V N -0.584 119.343 119.914 0.022 0.000 2.261 127 V HA -0.267 3.854 4.120 0.001 0.000 0.246 127 V C 2.448 178.457 176.094 -0.141 0.000 1.047 127 V CA 1.718 63.988 62.300 -0.050 0.000 1.015 127 V CB -0.547 31.260 31.823 -0.026 0.000 0.642 127 V HN 0.328 nan 8.190 nan 0.000 0.446 128 V N -0.548 119.274 119.914 -0.155 0.000 2.343 128 V HA -0.358 3.762 4.120 0.001 0.000 0.247 128 V C 2.307 178.240 176.094 -0.268 0.000 1.051 128 V CA 2.485 64.643 62.300 -0.237 0.000 1.036 128 V CB -0.659 31.024 31.823 -0.234 0.000 0.654 128 V HN 0.543 nan 8.190 nan 0.000 0.451 129 M N 0.106 119.561 119.600 -0.242 0.000 2.065 129 M HA -0.239 4.241 4.480 0.001 0.000 0.259 129 M C 2.265 178.389 176.300 -0.292 0.000 1.069 129 M CA 2.598 57.733 55.300 -0.275 0.000 1.110 129 M CB -0.430 31.987 32.600 -0.305 0.000 1.328 129 M HN 0.439 nan 8.290 nan 0.000 0.405 130 T N 1.095 115.467 114.554 -0.303 0.000 2.684 130 T HA -0.191 4.159 4.350 0.001 0.000 0.267 130 T C 1.747 176.314 174.700 -0.222 0.000 1.036 130 T CA 1.948 63.900 62.100 -0.247 0.000 1.148 130 T CB -0.295 68.444 68.868 -0.216 0.000 0.863 130 T HN 0.458 nan 8.240 nan 0.000 0.436 131 M N 0.404 119.863 119.600 -0.235 0.000 2.073 131 M HA -0.095 4.386 4.480 0.001 0.000 0.258 131 M C 2.292 178.394 176.300 -0.331 0.000 1.070 131 M CA 1.762 56.902 55.300 -0.268 0.000 1.103 131 M CB -0.699 31.739 32.600 -0.271 0.000 1.321 131 M HN 0.199 nan 8.290 nan 0.000 0.405 132 L N -0.772 120.262 121.223 -0.316 0.000 2.017 132 L HA -0.203 4.137 4.340 0.001 0.000 0.208 132 L C 2.459 179.194 176.870 -0.224 0.000 1.073 132 L CA 0.977 55.646 54.840 -0.286 0.000 0.745 132 L CB -0.725 41.177 42.059 -0.261 0.000 0.894 132 L HN 0.118 nan 8.230 nan 0.000 0.432 133 V N 0.120 119.913 119.914 -0.201 0.000 2.282 133 V HA -0.331 3.789 4.120 0.001 0.000 0.249 133 V C 2.390 178.458 176.094 -0.043 0.000 1.057 133 V CA 1.924 64.169 62.300 -0.092 0.000 1.032 133 V CB -0.395 31.373 31.823 -0.092 0.000 0.645 133 V HN 0.334 nan 8.190 nan 0.000 0.447 134 L N -0.804 120.339 121.223 -0.134 0.000 2.027 134 L HA -0.133 4.207 4.340 0.001 0.000 0.206 134 L C 2.456 179.126 176.870 -0.333 0.000 1.074 134 L CA 1.199 55.963 54.840 -0.127 0.000 0.745 134 L CB -0.563 41.430 42.059 -0.111 0.000 0.898 134 L HN 0.182 nan 8.230 nan 0.000 0.433 135 V N -0.141 119.365 119.914 -0.679 0.000 2.358 135 V HA -0.226 3.894 4.120 0.001 0.000 0.246 135 V C 2.232 178.151 176.094 -0.292 0.000 1.047 135 V CA 1.666 63.374 62.300 -0.987 0.000 1.035 135 V CB -0.574 30.668 31.823 -0.968 0.000 0.658 135 V HN 0.430 nan 8.190 nan 0.000 0.452 136 R N -0.073 120.333 120.500 -0.156 0.000 2.317 136 R HA 0.146 4.487 4.340 0.001 0.000 0.208 136 R C 0.713 177.047 176.300 0.056 0.000 0.914 136 R CA 0.206 56.294 56.100 -0.019 0.000 1.060 136 R CB -0.222 30.068 30.300 -0.017 0.000 1.015 136 R HN 0.471 nan 8.270 nan 0.000 0.498 137 N N 0.110 118.857 118.700 0.078 0.000 2.754 137 N HA -0.236 4.505 4.740 0.001 0.000 0.248 137 N C 0.257 175.829 175.510 0.104 0.000 1.093 137 N CA 0.237 53.356 53.050 0.116 0.000 0.699 137 N CB -1.478 37.077 38.487 0.113 0.000 1.016 137 N HN 0.338 nan 8.380 nan 0.000 0.552 138 F N -0.075 119.869 119.950 -0.009 0.000 2.134 138 F HA -0.079 4.448 4.527 0.001 0.000 0.299 138 F C 1.902 177.721 175.800 0.032 0.000 1.097 138 F CA 1.847 59.844 58.000 -0.006 0.000 1.264 138 F CB -0.336 38.645 39.000 -0.031 0.000 1.001 138 F HN 0.049 nan 8.300 nan 0.000 0.479 139 V N 2.500 122.416 119.914 0.002 0.000 2.233 139 V HA -0.251 3.869 4.120 0.001 0.000 0.247 139 V C -0.269 175.739 176.094 -0.143 0.000 1.050 139 V CA 2.653 64.913 62.300 -0.066 0.000 1.010 139 V CB -2.099 29.785 31.823 0.102 0.000 0.637 139 V HN 0.293 nan 8.190 nan 0.000 0.444 140 P HA -0.103 nan 4.420 nan 0.000 0.221 140 P C 1.509 178.720 177.300 -0.149 0.000 1.150 140 P CA 1.935 64.989 63.100 -0.076 0.000 0.800 140 P CB 0.011 31.700 31.700 -0.020 0.000 0.787 141 A N 0.251 122.947 122.820 -0.207 0.000 1.873 141 A HA -0.226 4.095 4.320 0.001 0.000 0.215 141 A C 2.365 179.779 177.584 -0.284 0.000 1.186 141 A CA 1.943 53.834 52.037 -0.243 0.000 0.616 141 A CB -1.993 16.874 19.000 -0.222 0.000 0.823 141 A HN 0.206 nan 8.150 nan 0.000 0.442 142 H N -0.318 118.415 119.070 -0.562 0.000 2.389 142 H HA -0.103 4.454 4.556 0.001 0.000 0.299 142 H C 1.935 177.127 175.328 -0.228 0.000 1.081 142 H CA 1.928 57.699 56.048 -0.461 0.000 1.345 142 H CB -0.067 29.268 29.762 -0.712 0.000 1.393 142 H HN 0.506 nan 8.280 nan 0.000 0.520 143 E N 0.545 120.591 120.200 -0.255 0.000 2.118 143 E HA -0.194 4.157 4.350 0.001 0.000 0.195 143 E C 2.186 178.680 176.600 -0.176 0.000 0.992 143 E CA 1.548 57.831 56.400 -0.196 0.000 0.804 143 E CB -0.193 29.451 29.700 -0.093 0.000 0.741 143 E HN 0.659 nan 8.360 nan 0.000 0.458 144 Q N -0.407 119.297 119.800 -0.159 0.000 2.061 144 Q HA -0.166 4.174 4.340 0.001 0.000 0.204 144 Q C 2.069 178.027 176.000 -0.070 0.000 0.984 144 Q CA 1.515 57.255 55.803 -0.104 0.000 0.846 144 Q CB -0.163 28.495 28.738 -0.133 0.000 0.902 144 Q HN 0.386 nan 8.270 nan 0.000 0.421 145 I N 0.954 121.443 120.570 -0.135 0.000 2.179 145 I HA -0.251 3.920 4.170 0.001 0.000 0.242 145 I C 2.455 178.552 176.117 -0.034 0.000 1.088 145 I CA 1.354 62.617 61.300 -0.060 0.000 1.357 145 I CB -1.118 36.826 38.000 -0.093 0.000 1.051 145 I HN 0.321 nan 8.210 nan 0.000 0.409 146 I N -1.545 118.910 120.570 -0.191 0.000 2.761 146 I HA -0.080 4.091 4.170 0.001 0.000 0.261 146 I C 1.673 177.752 176.117 -0.062 0.000 1.198 146 I CA 1.281 62.513 61.300 -0.114 0.000 1.482 146 I CB -0.611 37.258 38.000 -0.219 0.000 1.100 146 I HN 0.057 nan 8.210 nan 0.000 0.445 147 N N 0.397 119.062 118.700 -0.058 0.000 2.370 147 N HA -0.080 4.660 4.740 0.001 0.000 0.198 147 N C 0.002 175.544 175.510 0.054 0.000 1.156 147 N CA 0.121 53.132 53.050 -0.065 0.000 0.839 147 N CB -0.362 38.095 38.487 -0.049 0.000 0.989 147 N HN 0.346 nan 8.380 nan 0.000 0.468 148 H N -1.423 117.641 119.070 -0.010 0.000 2.936 148 H HA -0.173 4.383 4.556 0.001 0.000 0.276 148 H C -0.868 174.489 175.328 0.048 0.000 1.216 148 H CA 0.839 56.900 56.048 0.021 0.000 1.132 148 H CB -1.972 27.796 29.762 0.011 0.000 1.303 148 H HN 0.412 nan 8.280 nan 0.000 0.370 149 D N -1.013 119.484 120.400 0.161 0.000 2.440 149 D HA 0.430 5.071 4.640 0.001 0.000 0.258 149 D C 0.206 176.647 176.300 0.235 0.000 1.092 149 D CA -0.233 53.852 54.000 0.141 0.000 1.016 149 D CB 1.421 42.260 40.800 0.066 0.000 1.141 149 D HN 0.244 nan 8.370 nan 0.000 0.552 150 W N 1.630 122.921 121.300 -0.016 0.000 3.028 150 W HA 0.198 4.858 4.660 0.001 0.000 0.315 150 W C -1.693 174.812 176.519 -0.023 0.000 1.062 150 W CA -0.289 57.042 57.345 -0.023 0.000 1.226 150 W CB 0.668 30.114 29.460 -0.023 0.000 1.100 150 W HN 0.440 nan 8.180 nan 0.000 0.364 151 E N 4.235 124.389 120.200 -0.077 0.000 2.649 151 E HA 0.158 4.509 4.350 0.001 0.000 0.310 151 E C 0.736 177.236 176.600 -0.166 0.000 1.036 151 E CA -0.063 56.316 56.400 -0.035 0.000 0.772 151 E CB 1.119 30.816 29.700 -0.006 0.000 1.513 151 E HN 0.254 nan 8.360 nan 0.000 0.384 152 V N 1.474 121.268 119.914 -0.200 0.000 2.427 152 V HA -0.104 4.017 4.120 0.001 0.000 0.248 152 V C 2.055 178.062 176.094 -0.145 0.000 1.051 152 V CA 1.928 64.088 62.300 -0.232 0.000 1.048 152 V CB -0.626 31.078 31.823 -0.198 0.000 0.666 152 V HN 0.518 nan 8.190 nan 0.000 0.456 153 A N 0.828 123.592 122.820 -0.093 0.000 1.978 153 A HA 0.025 4.346 4.320 0.001 0.000 0.220 153 A C 2.475 179.982 177.584 -0.129 0.000 1.170 153 A CA 2.283 54.265 52.037 -0.092 0.000 0.636 153 A CB -1.030 17.933 19.000 -0.062 0.000 0.810 153 A HN 1.034 nan 8.150 nan 0.000 0.448 154 A N -0.409 122.332 122.820 -0.133 0.000 2.019 154 A HA -0.023 4.298 4.320 0.001 0.000 0.219 154 A C 1.901 179.381 177.584 -0.173 0.000 1.164 154 A CA 1.642 53.581 52.037 -0.162 0.000 0.644 154 A CB -0.329 18.598 19.000 -0.121 0.000 0.805 154 A HN 0.432 nan 8.150 nan 0.000 0.449 155 I N -0.929 119.551 120.570 -0.150 0.000 2.556 155 I HA 0.024 4.195 4.170 0.001 0.000 0.251 155 I C 2.810 178.864 176.117 -0.105 0.000 1.105 155 I CA 1.097 62.324 61.300 -0.122 0.000 1.436 155 I CB -1.655 36.260 38.000 -0.142 0.000 1.139 155 I HN 0.291 nan 8.210 nan 0.000 0.438 156 A N 2.174 124.922 122.820 -0.120 0.000 1.972 156 A HA -0.215 4.106 4.320 0.001 0.000 0.219 156 A C 2.229 179.738 177.584 -0.126 0.000 1.169 156 A CA 1.770 53.738 52.037 -0.114 0.000 0.635 156 A CB -0.701 18.236 19.000 -0.105 0.000 0.810 156 A HN 0.582 nan 8.150 nan 0.000 0.446 157 K N -1.239 119.080 120.400 -0.134 0.000 2.360 157 K HA -0.148 4.173 4.320 0.001 0.000 0.201 157 K C 0.141 176.714 176.600 -0.045 0.000 1.046 157 K CA 1.798 58.008 56.287 -0.128 0.000 0.940 157 K CB -0.122 32.254 32.500 -0.206 0.000 0.748 157 K HN 0.231 nan 8.250 nan 0.000 0.465 158 D N 0.192 120.597 120.400 0.009 0.000 2.673 158 D HA 0.290 4.931 4.640 0.001 0.000 0.278 158 D C -1.446 175.004 176.300 0.251 0.000 1.393 158 D CA -0.285 53.857 54.000 0.236 0.000 0.805 158 D CB 1.081 42.110 40.800 0.381 0.000 1.110 158 D HN 0.366 nan 8.370 nan 0.000 0.476 159 A N 0.566 123.380 122.820 -0.009 0.000 2.303 159 A HA 0.645 4.966 4.320 0.001 0.000 0.320 159 A C -1.095 176.377 177.584 -0.187 0.000 1.192 159 A CA -0.393 51.654 52.037 0.015 0.000 0.821 159 A CB 0.430 19.409 19.000 -0.035 0.000 1.188 159 A HN 0.175 nan 8.150 nan 0.000 0.492 160 Y N 0.486 120.824 120.300 0.062 0.000 2.621 160 Y HA 0.458 5.008 4.550 0.001 0.000 0.334 160 Y C -0.046 175.828 175.900 -0.043 0.000 1.074 160 Y CA -0.799 57.327 58.100 0.044 0.000 1.149 160 Y CB 1.509 40.049 38.460 0.134 0.000 1.302 160 Y HN 0.588 nan 8.280 nan 0.000 0.501 161 D N 0.599 121.087 120.400 0.147 0.000 2.253 161 D HA 0.180 4.820 4.640 0.001 0.000 0.249 161 D C 0.652 176.969 176.300 0.028 0.000 1.049 161 D CA -0.172 53.866 54.000 0.064 0.000 0.929 161 D CB 1.827 42.668 40.800 0.069 0.000 1.176 161 D HN 0.551 nan 8.370 nan 0.000 0.437 162 I N 0.214 120.772 120.570 -0.021 0.000 2.617 162 I HA -0.091 4.079 4.170 0.001 0.000 0.256 162 I C 1.027 177.159 176.117 0.025 0.000 1.167 162 I CA 0.445 61.704 61.300 -0.068 0.000 1.469 162 I CB 0.234 38.136 38.000 -0.162 0.000 1.098 162 I HN 0.400 nan 8.210 nan 0.000 0.436 163 E N 0.387 120.635 120.200 0.080 0.000 2.481 163 E HA 0.039 4.390 4.350 0.001 0.000 0.263 163 E C 1.110 177.754 176.600 0.073 0.000 0.992 163 E CA 0.923 57.375 56.400 0.086 0.000 0.938 163 E CB 0.220 29.967 29.700 0.078 0.000 0.933 163 E HN 0.472 nan 8.360 nan 0.000 0.453 164 G N 3.481 112.320 108.800 0.065 0.000 2.205 164 G HA2 -0.234 3.726 3.960 0.001 0.000 0.261 164 G HA3 -0.234 3.726 3.960 0.001 0.000 0.261 164 G C -0.083 174.856 174.900 0.065 0.000 0.980 164 G CA 0.418 45.557 45.100 0.064 0.000 0.632 164 G HN 0.474 nan 8.290 nan 0.000 0.533 165 K N 1.051 121.488 120.400 0.061 0.000 2.098 165 K HA 0.575 4.895 4.320 0.001 0.000 0.261 165 K C 0.058 176.685 176.600 0.045 0.000 0.987 165 K CA -0.218 56.109 56.287 0.066 0.000 0.916 165 K CB 1.044 33.587 32.500 0.071 0.000 1.039 165 K HN 0.100 nan 8.250 nan 0.000 0.455 166 T N 2.874 117.453 114.554 0.041 0.000 2.743 166 T HA 0.454 4.804 4.350 0.001 0.000 0.293 166 T C 0.426 175.138 174.700 0.020 0.000 0.945 166 T CA -0.420 61.694 62.100 0.022 0.000 1.030 166 T CB 0.133 69.005 68.868 0.006 0.000 0.912 166 T HN 0.278 nan 8.240 nan 0.000 0.483 167 I N 2.704 123.282 120.570 0.013 0.000 2.406 167 I HA 0.651 4.822 4.170 0.001 0.000 0.290 167 I C 0.108 176.230 176.117 0.010 0.000 0.999 167 I CA -1.093 60.211 61.300 0.007 0.000 1.124 167 I CB 1.616 39.609 38.000 -0.011 0.000 1.289 167 I HN 0.584 nan 8.210 nan 0.000 0.441 168 A N 3.868 126.688 122.820 0.001 0.000 2.331 168 A HA 0.700 5.021 4.320 0.001 0.000 0.320 168 A C -0.355 177.249 177.584 0.032 0.000 1.138 168 A CA -0.535 51.508 52.037 0.010 0.000 0.790 168 A CB 1.612 20.584 19.000 -0.046 0.000 1.206 168 A HN 0.628 nan 8.150 nan 0.000 0.470 169 T N 2.591 117.193 114.554 0.081 0.000 2.794 169 T HA 0.561 4.912 4.350 0.001 0.000 0.280 169 T C -0.425 174.355 174.700 0.134 0.000 0.987 169 T CA -0.367 61.789 62.100 0.093 0.000 0.993 169 T CB -0.070 68.849 68.868 0.086 0.000 0.939 169 T HN 0.421 nan 8.240 nan 0.000 0.449 170 I N 4.894 125.532 120.570 0.113 0.000 2.294 170 I HA 0.497 4.668 4.170 0.001 0.000 0.295 170 I C 0.921 177.122 176.117 0.139 0.000 1.098 170 I CA 0.037 61.431 61.300 0.157 0.000 1.277 170 I CB 0.242 38.304 38.000 0.103 0.000 1.434 170 I HN 0.996 nan 8.210 nan 0.000 0.498 171 G N 4.586 113.468 108.800 0.137 0.000 3.225 171 G HA2 0.120 4.080 3.960 0.001 0.000 0.686 171 G HA3 0.120 4.080 3.960 0.001 0.000 0.686 171 G C -0.314 174.642 174.900 0.093 0.000 1.105 171 G CA -0.324 44.824 45.100 0.079 0.000 0.831 171 G HN 0.889 nan 8.290 nan 0.000 0.578 172 A N 1.646 124.505 122.820 0.064 0.000 2.616 172 A HA 0.800 5.120 4.320 0.001 0.000 0.294 172 A C 1.420 179.013 177.584 0.015 0.000 1.091 172 A CA 1.119 53.166 52.037 0.018 0.000 0.971 172 A CB -0.098 18.812 19.000 -0.150 0.000 1.222 172 A HN 2.211 nan 8.150 nan 0.000 0.521 173 G N -0.174 108.653 108.800 0.045 0.000 2.481 173 G HA2 0.193 4.153 3.960 0.001 0.000 0.251 173 G HA3 0.193 4.153 3.960 0.001 0.000 0.251 173 G C 0.957 175.902 174.900 0.075 0.000 1.492 173 G CA -0.269 44.858 45.100 0.045 0.000 1.060 173 G HN 0.403 nan 8.290 nan 0.000 0.553 174 R N -1.174 119.369 120.500 0.071 0.000 2.083 174 R HA -0.080 4.260 4.340 0.001 0.000 0.237 174 R C 2.566 178.930 176.300 0.107 0.000 1.137 174 R CA 1.487 57.639 56.100 0.087 0.000 0.951 174 R CB -0.402 29.942 30.300 0.073 0.000 0.851 174 R HN 0.475 nan 8.270 nan 0.000 0.434 175 I N -0.588 120.036 120.570 0.090 0.000 2.235 175 I HA -0.103 4.068 4.170 0.001 0.000 0.241 175 I C 2.593 178.750 176.117 0.067 0.000 1.085 175 I CA 1.225 62.571 61.300 0.077 0.000 1.378 175 I CB -0.670 37.375 38.000 0.075 0.000 1.076 175 I HN 0.285 nan 8.210 nan 0.000 0.415 176 G N 0.105 108.950 108.800 0.075 0.000 2.440 176 G HA2 -0.338 3.622 3.960 0.001 0.000 0.218 176 G HA3 -0.338 3.622 3.960 0.001 0.000 0.218 176 G C 1.671 176.603 174.900 0.053 0.000 1.154 176 G CA 0.765 45.901 45.100 0.060 0.000 0.767 176 G HN 0.328 nan 8.290 nan 0.000 0.552 177 Y N 1.307 121.582 120.300 -0.041 0.000 2.224 177 Y HA -0.029 4.522 4.550 0.001 0.000 0.289 177 Y C 2.991 178.871 175.900 -0.033 0.000 1.146 177 Y CA 1.615 59.678 58.100 -0.062 0.000 1.182 177 Y CB -0.102 38.313 38.460 -0.074 0.000 0.983 177 Y HN 0.091 nan 8.280 nan 0.000 0.524 178 R N -0.999 119.492 120.500 -0.014 0.000 2.092 178 R HA -0.110 4.230 4.340 0.001 0.000 0.231 178 R C 2.187 178.426 176.300 -0.102 0.000 1.119 178 R CA 1.318 57.377 56.100 -0.068 0.000 0.970 178 R CB -0.506 29.806 30.300 0.020 0.000 0.864 178 R HN 0.228 nan 8.270 nan 0.000 0.440 179 V N 1.680 121.551 119.914 -0.072 0.000 2.255 179 V HA -0.288 3.832 4.120 0.001 0.000 0.247 179 V C 2.315 178.339 176.094 -0.117 0.000 1.051 179 V CA 1.854 64.106 62.300 -0.079 0.000 1.018 179 V CB -0.492 31.301 31.823 -0.049 0.000 0.641 179 V HN 0.306 nan 8.190 nan 0.000 0.445 180 L N -0.430 120.697 121.223 -0.160 0.000 2.042 180 L HA -0.236 4.104 4.340 0.001 0.000 0.210 180 L C 2.602 179.340 176.870 -0.221 0.000 1.076 180 L CA 1.866 56.595 54.840 -0.186 0.000 0.749 180 L CB -0.804 41.121 42.059 -0.223 0.000 0.893 180 L HN 0.415 nan 8.230 nan 0.000 0.432 181 E N 0.115 120.111 120.200 -0.341 0.000 2.097 181 E HA -0.250 4.101 4.350 0.001 0.000 0.196 181 E C 2.326 178.870 176.600 -0.094 0.000 1.000 181 E CA 1.285 57.532 56.400 -0.254 0.000 0.804 181 E CB -0.084 29.450 29.700 -0.277 0.000 0.740 181 E HN 0.416 nan 8.360 nan 0.000 0.454 182 R N 0.102 120.565 120.500 -0.061 0.000 2.189 182 R HA -0.012 4.329 4.340 0.001 0.000 0.218 182 R C 2.139 178.528 176.300 0.148 0.000 1.074 182 R CA 0.586 56.707 56.100 0.036 0.000 0.991 182 R CB 0.030 30.337 30.300 0.011 0.000 0.883 182 R HN 0.166 nan 8.270 nan 0.000 0.457 183 L N -0.276 120.983 121.223 0.060 0.000 2.446 183 L HA -0.024 4.316 4.340 0.001 0.000 0.219 183 L C 1.932 178.924 176.870 0.204 0.000 1.116 183 L CA 0.098 55.007 54.840 0.115 0.000 0.844 183 L CB -0.026 42.008 42.059 -0.042 0.000 0.970 183 L HN -0.013 nan 8.230 nan 0.000 0.457 184 V N 1.141 121.110 119.914 0.091 0.000 2.233 184 V HA -0.240 3.880 4.120 0.001 0.000 0.252 184 V C -0.145 175.983 176.094 0.057 0.000 1.063 184 V CA 2.344 64.676 62.300 0.052 0.000 1.032 184 V CB -1.923 29.900 31.823 0.001 0.000 0.645 184 V HN 0.430 nan 8.190 nan 0.000 0.446 185 P HA -0.090 nan 4.420 nan 0.000 0.234 185 P C 1.287 178.470 177.300 -0.195 0.000 1.167 185 P CA 1.174 64.209 63.100 -0.108 0.000 0.763 185 P CB -0.201 31.380 31.700 -0.199 0.000 0.835 186 F N -0.106 119.821 119.950 -0.038 0.000 2.811 186 F HA 0.096 4.623 4.527 0.001 0.000 0.301 186 F C 0.975 176.760 175.800 -0.026 0.000 1.151 186 F CA 0.281 58.258 58.000 -0.037 0.000 1.412 186 F CB -0.976 37.994 39.000 -0.049 0.000 1.113 186 F HN -0.046 nan 8.300 nan 0.000 0.579 187 N N 0.097 118.861 118.700 0.106 0.000 2.727 187 N HA -0.142 4.598 4.740 0.001 0.000 0.251 187 N C -2.697 172.858 175.510 0.075 0.000 1.040 187 N CA 0.032 53.120 53.050 0.064 0.000 0.712 187 N CB -0.683 37.823 38.487 0.033 0.000 0.912 187 N HN 0.065 nan 8.380 nan 0.000 0.545 188 P HA 0.057 nan 4.420 nan 0.000 0.272 188 P C 0.717 178.043 177.300 0.044 0.000 1.230 188 P CA -0.234 62.899 63.100 0.056 0.000 0.788 188 P CB 0.893 32.617 31.700 0.041 0.000 0.949 189 K N 1.100 121.524 120.400 0.040 0.000 2.032 189 K HA -0.117 4.204 4.320 0.001 0.000 0.209 189 K C 0.530 177.148 176.600 0.030 0.000 1.048 189 K CA 1.724 58.032 56.287 0.034 0.000 0.927 189 K CB -0.039 32.481 32.500 0.033 0.000 0.712 189 K HN 0.641 nan 8.250 nan 0.000 0.441 190 E N -1.049 119.168 120.200 0.029 0.000 2.378 190 E HA 0.247 4.598 4.350 0.001 0.000 0.283 190 E C -1.565 175.054 176.600 0.031 0.000 0.979 190 E CA -0.468 55.949 56.400 0.029 0.000 0.795 190 E CB 0.941 30.655 29.700 0.024 0.000 1.221 190 E HN 0.059 nan 8.360 nan 0.000 0.428 191 L N 4.698 125.946 121.223 0.041 0.000 2.264 191 L HA 0.518 4.858 4.340 0.001 0.000 0.289 191 L C -0.562 176.361 176.870 0.089 0.000 1.044 191 L CA -0.493 54.379 54.840 0.052 0.000 0.807 191 L CB 0.622 42.707 42.059 0.043 0.000 1.192 191 L HN 0.349 nan 8.230 nan 0.000 0.425 192 L N 3.920 125.198 121.223 0.092 0.000 2.341 192 L HA 0.635 4.975 4.340 0.001 0.000 0.267 192 L C -0.954 176.035 176.870 0.198 0.000 1.009 192 L CA -0.971 53.933 54.840 0.106 0.000 0.819 192 L CB 1.981 44.055 42.059 0.025 0.000 1.323 192 L HN 0.470 nan 8.230 nan 0.000 0.425 193 Y N 0.308 120.631 120.300 0.038 0.000 2.562 193 Y HA 0.651 5.202 4.550 0.001 0.000 0.345 193 Y C -1.783 174.171 175.900 0.090 0.000 1.045 193 Y CA -1.355 56.778 58.100 0.055 0.000 1.028 193 Y CB 1.510 39.998 38.460 0.046 0.000 1.297 193 Y HN 0.469 nan 8.280 nan 0.000 0.463 194 Y N 4.029 124.323 120.300 -0.011 0.000 2.346 194 Y HA 0.658 5.209 4.550 0.001 0.000 0.332 194 Y C -1.732 174.139 175.900 -0.049 0.000 0.985 194 Y CA -0.573 57.454 58.100 -0.122 0.000 1.112 194 Y CB 1.171 39.563 38.460 -0.113 0.000 1.170 194 Y HN 0.951 nan 8.280 nan 0.000 0.447 195 D N 2.060 122.113 120.400 -0.577 0.000 2.970 195 D HA 0.055 4.695 4.640 0.001 0.000 0.344 195 D C -0.211 175.665 176.300 -0.706 0.000 1.365 195 D CA -0.574 52.920 54.000 -0.843 0.000 0.910 195 D CB 0.136 40.662 40.800 -0.456 0.000 1.445 195 D HN 0.453 nan 8.370 nan 0.000 0.532 196 Y N 0.035 120.212 120.300 -0.204 0.000 2.509 196 Y HA 0.047 4.597 4.550 0.001 0.000 0.293 196 Y C 0.880 176.729 175.900 -0.084 0.000 1.133 196 Y CA 0.638 58.654 58.100 -0.140 0.000 1.283 196 Y CB 0.084 38.502 38.460 -0.068 0.000 1.001 196 Y HN 0.351 nan 8.280 nan 0.000 0.555 197 Q N -0.422 119.410 119.800 0.054 0.000 2.435 197 Q HA 0.721 5.061 4.340 0.001 0.000 0.282 197 Q C -1.221 174.844 176.000 0.108 0.000 1.020 197 Q CA -1.197 54.644 55.803 0.064 0.000 0.820 197 Q CB 1.669 30.448 28.738 0.069 0.000 1.436 197 Q HN 0.004 nan 8.270 nan 0.000 0.395 198 A N 2.464 125.354 122.820 0.116 0.000 2.531 198 A HA 0.295 4.615 4.320 0.001 0.000 0.236 198 A C 0.470 178.083 177.584 0.048 0.000 1.062 198 A CA -0.199 51.934 52.037 0.160 0.000 0.760 198 A CB -0.210 18.856 19.000 0.110 0.000 0.995 198 A HN 0.842 nan 8.150 nan 0.000 0.501 199 L N 1.914 123.111 121.223 -0.044 0.000 3.543 199 L HA -0.130 4.210 4.340 0.001 0.000 0.591 199 L C -1.850 175.002 176.870 -0.031 0.000 1.028 199 L CA -0.373 54.401 54.840 -0.110 0.000 1.086 199 L CB -1.558 40.326 42.059 -0.291 0.000 1.124 199 L HN 0.637 nan 8.230 nan 0.000 0.705 200 P HA -0.003 nan 4.420 nan 0.000 0.269 200 P C 0.590 177.877 177.300 -0.020 0.000 1.217 200 P CA -0.195 62.882 63.100 -0.038 0.000 0.783 200 P CB 0.703 32.366 31.700 -0.061 0.000 0.898 201 K N 1.119 121.521 120.400 0.002 0.000 2.103 201 K HA -0.078 4.243 4.320 0.001 0.000 0.204 201 K C 1.449 178.061 176.600 0.021 0.000 1.052 201 K CA 1.348 57.648 56.287 0.022 0.000 0.945 201 K CB -0.820 31.694 32.500 0.024 0.000 0.722 201 K HN 0.394 nan 8.250 nan 0.000 0.443 202 D N 1.082 121.486 120.400 0.007 0.000 2.087 202 D HA -0.152 4.489 4.640 0.001 0.000 0.192 202 D C 1.841 178.157 176.300 0.026 0.000 0.993 202 D CA 1.800 55.808 54.000 0.012 0.000 0.828 202 D CB -0.231 40.569 40.800 -0.001 0.000 0.968 202 D HN 0.149 nan 8.370 nan 0.000 0.448 203 A N 0.791 123.603 122.820 -0.013 0.000 1.908 203 A HA -0.244 4.077 4.320 0.001 0.000 0.218 203 A C 2.140 179.799 177.584 0.125 0.000 1.181 203 A CA 1.958 53.985 52.037 -0.017 0.000 0.627 203 A CB -0.678 18.142 19.000 -0.301 0.000 0.818 203 A HN 0.277 nan 8.150 nan 0.000 0.445 204 E N -0.901 119.334 120.200 0.058 0.000 2.077 204 E HA -0.199 4.152 4.350 0.001 0.000 0.193 204 E C 2.071 178.732 176.600 0.102 0.000 0.989 204 E CA 1.065 57.521 56.400 0.093 0.000 0.800 204 E CB -0.064 29.691 29.700 0.092 0.000 0.746 204 E HN 0.622 nan 8.360 nan 0.000 0.452 205 E N 0.599 120.846 120.200 0.079 0.000 2.152 205 E HA -0.161 4.190 4.350 0.001 0.000 0.192 205 E C 1.913 178.550 176.600 0.062 0.000 0.983 205 E CA 0.594 57.033 56.400 0.063 0.000 0.818 205 E CB 0.067 29.795 29.700 0.047 0.000 0.758 205 E HN 0.116 nan 8.360 nan 0.000 0.467 206 K N 0.546 120.995 120.400 0.081 0.000 2.152 206 K HA -0.131 4.190 4.320 0.001 0.000 0.206 206 K C 1.936 178.560 176.600 0.041 0.000 1.048 206 K CA 1.573 57.904 56.287 0.073 0.000 0.933 206 K CB 0.126 32.697 32.500 0.118 0.000 0.721 206 K HN 0.113 nan 8.250 nan 0.000 0.447 207 V N -4.046 115.893 119.914 0.043 0.000 3.621 207 V HA 0.353 4.473 4.120 0.001 0.000 0.285 207 V C 0.795 176.900 176.094 0.018 0.000 1.346 207 V CA 0.303 62.594 62.300 -0.016 0.000 1.104 207 V CB 0.075 31.827 31.823 -0.118 0.000 0.913 207 V HN 0.313 nan 8.190 nan 0.000 0.432 208 G N 0.668 109.496 108.800 0.046 0.000 2.249 208 G HA2 -0.078 3.882 3.960 0.001 0.000 0.273 208 G HA3 -0.078 3.882 3.960 0.001 0.000 0.273 208 G C 0.299 175.242 174.900 0.073 0.000 1.036 208 G CA 0.459 45.591 45.100 0.052 0.000 0.824 208 G HN 1.602 nan 8.290 nan 0.000 0.504 209 A N -0.517 122.365 122.820 0.105 0.000 2.302 209 A HA 0.859 5.179 4.320 0.001 0.000 0.285 209 A C 0.595 178.306 177.584 0.211 0.000 1.105 209 A CA 0.145 52.283 52.037 0.168 0.000 0.816 209 A CB 0.713 19.833 19.000 0.200 0.000 1.067 209 A HN 0.961 nan 8.150 nan 0.000 0.489 210 R N 1.167 121.790 120.500 0.205 0.000 2.513 210 R HA 0.415 4.756 4.340 0.001 0.000 0.301 210 R C -0.342 175.934 176.300 -0.041 0.000 0.968 210 R CA -0.613 55.555 56.100 0.114 0.000 0.872 210 R CB 1.080 31.405 30.300 0.042 0.000 1.177 210 R HN 0.872 nan 8.270 nan 0.000 0.444 211 R N 3.119 123.463 120.500 -0.261 0.000 2.491 211 R HA 0.230 4.570 4.340 0.001 0.000 0.283 211 R C -1.109 174.975 176.300 -0.360 0.000 1.072 211 R CA -0.104 55.527 56.100 -0.782 0.000 1.048 211 R CB 0.856 30.733 30.300 -0.706 0.000 0.983 211 R HN 0.343 nan 8.270 nan 0.000 0.450 212 V N 4.805 124.528 119.914 -0.318 0.000 2.487 212 V HA 0.150 4.270 4.120 0.001 0.000 0.298 212 V C 0.289 176.372 176.094 -0.018 0.000 1.028 212 V CA -0.480 61.749 62.300 -0.118 0.000 0.860 212 V CB 1.735 33.518 31.823 -0.067 0.000 0.991 212 V HN 0.940 nan 8.190 nan 0.000 0.427 213 E N 2.233 122.438 120.200 0.009 0.000 2.276 213 E HA 0.059 4.409 4.350 0.001 0.000 0.193 213 E C 0.680 177.413 176.600 0.222 0.000 0.983 213 E CA 0.015 56.458 56.400 0.071 0.000 0.861 213 E CB 0.377 30.075 29.700 -0.003 0.000 0.817 213 E HN 0.608 nan 8.360 nan 0.000 0.485 214 N N 1.508 120.277 118.700 0.115 0.000 2.419 214 N HA 0.066 4.807 4.740 0.001 0.000 0.264 214 N C 0.506 175.968 175.510 -0.080 0.000 1.031 214 N CA -0.007 53.076 53.050 0.055 0.000 0.951 214 N CB 1.421 39.911 38.487 0.005 0.000 1.101 214 N HN 0.060 nan 8.380 nan 0.000 0.488 215 I N 3.622 124.028 120.570 -0.272 0.000 2.394 215 I HA -0.171 3.999 4.170 0.001 0.000 0.251 215 I C 1.732 177.675 176.117 -0.291 0.000 1.136 215 I CA 1.198 62.173 61.300 -0.540 0.000 1.425 215 I CB 0.263 37.776 38.000 -0.812 0.000 1.079 215 I HN 0.649 nan 8.210 nan 0.000 0.425 216 E N 0.099 120.196 120.200 -0.172 0.000 2.150 216 E HA -0.276 4.074 4.350 0.001 0.000 0.193 216 E C 1.932 178.457 176.600 -0.126 0.000 0.985 216 E CA 1.100 57.427 56.400 -0.121 0.000 0.814 216 E CB -0.067 29.593 29.700 -0.066 0.000 0.752 216 E HN 0.546 nan 8.360 nan 0.000 0.466 217 E N 0.911 121.046 120.200 -0.109 0.000 2.072 217 E HA -0.191 4.159 4.350 0.001 0.000 0.191 217 E C 2.200 178.729 176.600 -0.119 0.000 0.985 217 E CA 0.464 56.810 56.400 -0.091 0.000 0.801 217 E CB 0.054 29.718 29.700 -0.059 0.000 0.750 217 E HN 0.133 nan 8.360 nan 0.000 0.452 218 L N 0.891 122.024 121.223 -0.149 0.000 1.994 218 L HA -0.174 4.167 4.340 0.001 0.000 0.208 218 L C 2.577 179.308 176.870 -0.232 0.000 1.071 218 L CA 1.992 56.734 54.840 -0.163 0.000 0.745 218 L CB -0.458 41.497 42.059 -0.173 0.000 0.892 218 L HN 0.224 nan 8.230 nan 0.000 0.431 219 V N -2.608 117.104 119.914 -0.337 0.000 2.548 219 V HA -0.028 4.093 4.120 0.001 0.000 0.249 219 V C 2.498 178.341 176.094 -0.418 0.000 1.055 219 V CA 1.250 63.208 62.300 -0.570 0.000 1.065 219 V CB -1.706 29.507 31.823 -1.017 0.000 0.681 219 V HN 0.432 nan 8.190 nan 0.000 0.462 220 A N 1.499 124.173 122.820 -0.243 0.000 2.024 220 A HA -0.229 4.091 4.320 0.001 0.000 0.220 220 A C 2.284 179.795 177.584 -0.122 0.000 1.164 220 A CA 1.999 53.948 52.037 -0.146 0.000 0.643 220 A CB -0.517 18.427 19.000 -0.092 0.000 0.806 220 A HN 0.889 nan 8.150 nan 0.000 0.451 221 Q N -1.329 118.395 119.800 -0.126 0.000 2.319 221 Q HA 0.539 4.879 4.340 0.001 0.000 0.209 221 Q C 0.544 176.493 176.000 -0.084 0.000 0.884 221 Q CA 0.386 56.137 55.803 -0.086 0.000 0.938 221 Q CB -0.015 28.683 28.738 -0.066 0.000 1.098 221 Q HN 0.428 nan 8.270 nan 0.000 0.517 222 A N 1.205 123.949 122.820 -0.127 0.000 2.274 222 A HA 0.207 4.528 4.320 0.001 0.000 0.309 222 A C 0.014 177.558 177.584 -0.067 0.000 1.226 222 A CA -0.594 51.383 52.037 -0.099 0.000 0.853 222 A CB 0.650 19.561 19.000 -0.147 0.000 1.146 222 A HN 0.176 nan 8.150 nan 0.000 0.518 223 D N 1.437 121.839 120.400 0.004 0.000 2.149 223 D HA 0.021 4.661 4.640 0.001 0.000 0.201 223 D C 0.239 176.654 176.300 0.191 0.000 0.972 223 D CA 1.628 55.669 54.000 0.069 0.000 0.835 223 D CB 0.209 41.104 40.800 0.158 0.000 0.966 223 D HN 0.585 nan 8.370 nan 0.000 0.476 224 I N 0.854 121.519 120.570 0.158 0.000 2.498 224 I HA 0.231 4.402 4.170 0.001 0.000 0.290 224 I C -0.807 175.355 176.117 0.075 0.000 1.032 224 I CA -0.761 60.649 61.300 0.184 0.000 1.073 224 I CB 2.983 41.058 38.000 0.125 0.000 1.251 224 I HN -0.387 nan 8.210 nan 0.000 0.426 225 V N 4.047 124.022 119.914 0.101 0.000 2.588 225 V HA 0.553 4.673 4.120 0.001 0.000 0.304 225 V C -0.297 175.845 176.094 0.079 0.000 1.042 225 V CA -0.416 61.918 62.300 0.056 0.000 0.877 225 V CB 2.212 34.068 31.823 0.054 0.000 0.996 225 V HN 0.770 nan 8.190 nan 0.000 0.425 226 T N 3.335 117.917 114.554 0.047 0.000 2.824 226 T HA 0.557 4.907 4.350 0.001 0.000 0.282 226 T C -0.459 174.275 174.700 0.056 0.000 0.993 226 T CA -0.506 61.614 62.100 0.034 0.000 0.967 226 T CB 1.804 70.678 68.868 0.011 0.000 0.960 226 T HN 0.347 nan 8.240 nan 0.000 0.441 227 V N 3.807 123.758 119.914 0.061 0.000 2.364 227 V HA 0.391 4.511 4.120 0.001 0.000 0.272 227 V C 0.079 176.215 176.094 0.071 0.000 1.036 227 V CA -0.665 61.682 62.300 0.078 0.000 0.880 227 V CB 0.447 32.328 31.823 0.096 0.000 0.991 227 V HN 0.942 nan 8.190 nan 0.000 0.460 228 N N 3.139 121.886 118.700 0.079 0.000 2.646 228 N HA 0.594 5.334 4.740 0.001 0.000 0.303 228 N C -0.462 175.101 175.510 0.090 0.000 1.921 228 N CA -0.096 53.001 53.050 0.079 0.000 0.872 228 N CB 1.442 39.971 38.487 0.070 0.000 1.327 228 N HN 0.798 nan 8.380 nan 0.000 0.492 229 A N 0.751 123.628 122.820 0.096 0.000 2.401 229 A HA 0.785 5.106 4.320 0.001 0.000 0.310 229 A C -2.636 175.021 177.584 0.121 0.000 1.075 229 A CA -1.628 50.476 52.037 0.112 0.000 0.746 229 A CB 0.892 19.956 19.000 0.107 0.000 1.277 229 A HN 0.003 nan 8.150 nan 0.000 0.425 230 P HA 0.212 nan 4.420 nan 0.000 0.265 230 P C -0.584 176.785 177.300 0.115 0.000 1.193 230 P CA -0.122 63.087 63.100 0.182 0.000 0.765 230 P CB 0.300 32.167 31.700 0.278 0.000 0.823 231 L N 5.671 126.943 121.223 0.082 0.000 2.369 231 L HA 0.270 4.610 4.340 0.001 0.000 0.279 231 L C 0.143 177.053 176.870 0.067 0.000 1.108 231 L CA 0.482 55.329 54.840 0.012 0.000 0.852 231 L CB -0.925 41.157 42.059 0.039 0.000 1.169 231 L HN 0.581 nan 8.230 nan 0.000 0.452 232 H N 2.656 121.764 119.070 0.063 0.000 2.947 232 H HA 0.717 5.273 4.556 0.001 0.000 0.290 232 H C 0.783 176.128 175.328 0.028 0.000 1.430 232 H CA -0.494 55.574 56.048 0.034 0.000 1.189 232 H CB 0.277 30.051 29.762 0.020 0.000 1.875 232 H HN 0.362 nan 8.280 nan 0.000 0.568 233 A N 0.195 123.138 122.820 0.204 0.000 1.915 233 A HA -0.195 4.125 4.320 0.001 0.000 0.220 233 A C 2.293 179.926 177.584 0.082 0.000 1.198 233 A CA 2.676 54.778 52.037 0.107 0.000 0.647 233 A CB -1.851 17.205 19.000 0.094 0.000 0.825 233 A HN 0.951 nan 8.150 nan 0.000 0.456 234 G N -1.757 107.155 108.800 0.187 0.000 2.534 234 G HA2 0.002 3.963 3.960 0.001 0.000 0.217 234 G HA3 0.002 3.963 3.960 0.001 0.000 0.217 234 G C 1.391 176.289 174.900 -0.003 0.000 1.128 234 G CA 1.798 46.973 45.100 0.125 0.000 0.784 234 G HN 0.826 nan 8.290 nan 0.000 0.542 235 T N -2.028 112.407 114.554 -0.199 0.000 3.054 235 T HA 0.302 4.652 4.350 0.001 0.000 0.255 235 T C 0.768 175.417 174.700 -0.085 0.000 1.035 235 T CA -0.415 61.599 62.100 -0.144 0.000 0.941 235 T CB 0.203 68.938 68.868 -0.222 0.000 1.026 235 T HN 0.105 nan 8.240 nan 0.000 0.533 236 K N 1.889 122.242 120.400 -0.080 0.000 2.491 236 K HA 0.344 4.664 4.320 0.001 0.000 0.279 236 K C 1.315 177.888 176.600 -0.045 0.000 1.026 236 K CA 0.730 56.978 56.287 -0.064 0.000 1.070 236 K CB -0.091 32.368 32.500 -0.068 0.000 0.887 236 K HN 0.392 nan 8.250 nan 0.000 0.481 237 G N 2.981 111.756 108.800 -0.042 0.000 2.337 237 G HA2 -0.284 3.676 3.960 0.001 0.000 0.290 237 G HA3 -0.284 3.676 3.960 0.001 0.000 0.290 237 G C 0.680 175.576 174.900 -0.006 0.000 1.003 237 G CA 0.600 45.686 45.100 -0.025 0.000 0.825 237 G HN 0.649 nan 8.290 nan 0.000 0.509 238 L N -0.196 121.029 121.223 0.004 0.000 2.051 238 L HA 0.011 4.352 4.340 0.001 0.000 0.214 238 L C 1.675 178.562 176.870 0.028 0.000 1.076 238 L CA 1.623 56.473 54.840 0.017 0.000 0.758 238 L CB -0.056 42.018 42.059 0.024 0.000 0.890 238 L HN 0.370 nan 8.230 nan 0.000 0.433 239 I N 1.806 122.397 120.570 0.036 0.000 2.256 239 I HA 0.197 4.367 4.170 0.001 0.000 0.294 239 I C -0.370 175.735 176.117 -0.020 0.000 1.127 239 I CA -0.145 61.166 61.300 0.019 0.000 1.247 239 I CB -1.309 36.710 38.000 0.031 0.000 1.460 239 I HN 0.400 nan 8.210 nan 0.000 0.511 240 N N 4.562 123.243 118.700 -0.030 0.000 2.653 240 N HA 0.295 5.035 4.740 0.001 0.000 0.294 240 N C 0.633 176.106 175.510 -0.063 0.000 1.305 240 N CA -0.995 52.029 53.050 -0.042 0.000 0.827 240 N CB 1.121 39.593 38.487 -0.026 0.000 1.415 240 N HN 0.198 nan 8.380 nan 0.000 0.546 241 K N -0.354 120.011 120.400 -0.058 0.000 2.089 241 K HA -0.242 4.079 4.320 0.001 0.000 0.210 241 K C 0.771 177.342 176.600 -0.048 0.000 1.048 241 K CA 1.931 58.180 56.287 -0.063 0.000 0.926 241 K CB -0.062 32.409 32.500 -0.048 0.000 0.714 241 K HN 0.565 nan 8.250 nan 0.000 0.448 242 E N 0.601 120.784 120.200 -0.028 0.000 2.046 242 E HA -0.154 4.197 4.350 0.001 0.000 0.190 242 E C 1.801 178.408 176.600 0.011 0.000 0.982 242 E CA 0.875 57.268 56.400 -0.011 0.000 0.800 242 E CB -0.215 29.480 29.700 -0.008 0.000 0.756 242 E HN 0.179 nan 8.360 nan 0.000 0.449 243 L N 0.482 121.719 121.223 0.023 0.000 2.046 243 L HA -0.120 4.220 4.340 0.001 0.000 0.208 243 L C 1.896 178.869 176.870 0.172 0.000 1.077 243 L CA 1.532 56.427 54.840 0.091 0.000 0.747 243 L CB -0.402 41.720 42.059 0.104 0.000 0.896 243 L HN 0.160 nan 8.230 nan 0.000 0.432 244 L N -0.712 120.499 121.223 -0.021 0.000 2.079 244 L HA -0.235 4.105 4.340 0.001 0.000 0.210 244 L C 2.695 179.550 176.870 -0.025 0.000 1.081 244 L CA 1.514 56.221 54.840 -0.222 0.000 0.752 244 L CB -0.865 40.980 42.059 -0.357 0.000 0.896 244 L HN 0.532 nan 8.230 nan 0.000 0.433 245 S N -0.548 115.150 115.700 -0.003 0.000 2.440 245 S HA -0.166 4.305 4.470 0.001 0.000 0.238 245 S C 1.871 176.503 174.600 0.054 0.000 1.010 245 S CA 0.856 59.062 58.200 0.010 0.000 0.972 245 S CB -0.196 63.001 63.200 -0.005 0.000 0.774 245 S HN 0.327 nan 8.310 nan 0.000 0.501 246 K N 0.144 120.609 120.400 0.109 0.000 2.361 246 K HA 0.258 4.578 4.320 0.001 0.000 0.196 246 K C -0.070 176.603 176.600 0.120 0.000 1.039 246 K CA -0.166 56.175 56.287 0.090 0.000 1.001 246 K CB -0.397 32.134 32.500 0.052 0.000 0.795 246 K HN 0.410 nan 8.250 nan 0.000 0.495 247 F N 2.506 122.415 119.950 -0.068 0.000 2.545 247 F HA 0.003 4.531 4.527 0.001 0.000 0.348 247 F C 1.269 177.018 175.800 -0.084 0.000 1.163 247 F CA -0.342 57.613 58.000 -0.076 0.000 1.331 247 F CB 0.212 39.163 39.000 -0.081 0.000 1.138 247 F HN -0.197 nan 8.300 nan 0.000 0.602 248 K N 2.792 123.207 120.400 0.024 0.000 2.489 248 K HA -0.019 4.301 4.320 0.001 0.000 0.278 248 K C -0.164 176.422 176.600 -0.023 0.000 1.000 248 K CA -0.095 56.176 56.287 -0.027 0.000 1.012 248 K CB 0.332 32.787 32.500 -0.074 0.000 0.903 248 K HN 0.485 nan 8.250 nan 0.000 0.485 249 K N 1.982 122.349 120.400 -0.055 0.000 2.448 249 K HA 0.034 4.354 4.320 0.001 0.000 0.278 249 K C 0.652 177.150 176.600 -0.170 0.000 1.009 249 K CA 0.987 57.221 56.287 -0.088 0.000 0.995 249 K CB 0.560 33.014 32.500 -0.077 0.000 0.917 249 K HN 0.906 nan 8.250 nan 0.000 0.481 250 G N 1.248 109.913 108.800 -0.225 0.000 2.137 250 G HA2 -0.272 3.689 3.960 0.001 0.000 0.237 250 G HA3 -0.272 3.689 3.960 0.001 0.000 0.237 250 G C 0.156 174.661 174.900 -0.658 0.000 1.002 250 G CA 0.046 44.909 45.100 -0.395 0.000 0.702 250 G HN 0.811 nan 8.290 nan 0.000 0.515 251 A N -0.345 122.234 122.820 -0.403 0.000 2.313 251 A HA 0.625 4.946 4.320 0.001 0.000 0.261 251 A C 0.418 177.786 177.584 -0.360 0.000 1.090 251 A CA -0.128 51.708 52.037 -0.335 0.000 0.807 251 A CB 0.471 19.516 19.000 0.074 0.000 1.055 251 A HN 0.660 nan 8.150 nan 0.000 0.492 252 W N 0.671 121.986 121.300 0.025 0.000 2.573 252 W HA 0.535 5.195 4.660 0.001 0.000 0.326 252 W C -0.922 175.624 176.519 0.045 0.000 1.049 252 W CA -0.585 56.766 57.345 0.010 0.000 1.220 252 W CB 1.669 31.108 29.460 -0.034 0.000 1.373 252 W HN 0.526 nan 8.180 nan 0.000 0.507 253 L N 3.460 124.825 121.223 0.237 0.000 2.385 253 L HA 0.690 5.030 4.340 0.001 0.000 0.273 253 L C -1.180 175.636 176.870 -0.089 0.000 0.990 253 L CA -0.760 54.185 54.840 0.174 0.000 0.821 253 L CB 1.743 43.965 42.059 0.272 0.000 1.279 253 L HN 0.108 nan 8.230 nan 0.000 0.412 254 V N 4.393 124.244 119.914 -0.104 0.000 2.555 254 V HA 0.627 4.748 4.120 0.001 0.000 0.302 254 V C -0.785 175.201 176.094 -0.182 0.000 1.038 254 V CA -0.610 61.541 62.300 -0.248 0.000 0.887 254 V CB 1.798 33.532 31.823 -0.148 0.000 0.991 254 V HN 0.829 nan 8.190 nan 0.000 0.434 255 N N 2.149 120.685 118.700 -0.272 0.000 2.558 255 N HA 0.305 5.046 4.740 0.001 0.000 0.285 255 N C 0.076 175.558 175.510 -0.047 0.000 1.112 255 N CA -0.024 52.976 53.050 -0.083 0.000 0.857 255 N CB 2.015 40.521 38.487 0.031 0.000 1.376 255 N HN 0.723 nan 8.380 nan 0.000 0.526 256 T N 0.068 114.632 114.554 0.017 0.000 3.174 256 T HA 0.495 4.846 4.350 0.001 0.000 0.269 256 T C 0.983 175.733 174.700 0.084 0.000 1.017 256 T CA 0.234 62.368 62.100 0.057 0.000 0.899 256 T CB 0.469 69.374 68.868 0.062 0.000 1.077 256 T HN 0.319 nan 8.240 nan 0.000 0.552 257 A N 2.216 125.085 122.820 0.083 0.000 2.070 257 A HA 0.642 4.962 4.320 0.001 0.000 0.221 257 A C 0.748 178.384 177.584 0.087 0.000 1.603 257 A CA 0.031 52.121 52.037 0.089 0.000 0.639 257 A CB 0.366 19.420 19.000 0.089 0.000 1.235 257 A HN 0.330 nan 8.150 nan 0.000 0.518 258 R N -1.645 118.915 120.500 0.100 0.000 2.604 258 R HA 0.378 4.718 4.340 0.001 0.000 0.281 258 R C 0.822 177.222 176.300 0.166 0.000 1.020 258 R CA 0.095 56.260 56.100 0.109 0.000 0.899 258 R CB 1.113 31.469 30.300 0.094 0.000 1.205 258 R HN 0.454 nan 8.270 nan 0.000 0.450 259 G N 1.047 109.975 108.800 0.215 0.000 2.432 259 G HA2 -0.239 3.721 3.960 0.001 0.000 0.219 259 G HA3 -0.239 3.721 3.960 0.001 0.000 0.219 259 G C 1.058 176.098 174.900 0.233 0.000 1.135 259 G CA 0.993 46.274 45.100 0.302 0.000 0.767 259 G HN 0.609 nan 8.290 nan 0.000 0.550 260 A N 0.418 123.327 122.820 0.148 0.000 2.168 260 A HA 0.220 4.541 4.320 0.001 0.000 0.215 260 A C 2.167 179.748 177.584 -0.006 0.000 1.152 260 A CA 0.461 52.481 52.037 -0.028 0.000 0.716 260 A CB -0.287 18.606 19.000 -0.178 0.000 0.794 260 A HN 0.409 nan 8.150 nan 0.000 0.465 261 I N -0.593 120.017 120.570 0.067 0.000 2.756 261 I HA -0.163 4.008 4.170 0.001 0.000 0.262 261 I C 0.434 176.602 176.117 0.084 0.000 1.225 261 I CA -0.029 61.308 61.300 0.060 0.000 1.472 261 I CB -0.360 37.687 38.000 0.078 0.000 1.094 261 I HN 0.259 nan 8.210 nan 0.000 0.454 262 C N 0.429 119.818 119.300 0.148 0.000 2.397 262 C HA 0.444 4.904 4.460 0.001 0.000 0.343 262 C C 0.454 175.498 174.990 0.090 0.000 1.188 262 C CA -0.834 58.282 59.018 0.163 0.000 1.992 262 C CB 1.783 29.742 27.740 0.365 0.000 2.358 262 C HN -0.063 nan 8.230 nan 0.000 0.518 263 V N 3.221 123.165 119.914 0.050 0.000 2.385 263 V HA 0.296 4.416 4.120 0.001 0.000 0.269 263 V C 1.147 177.270 176.094 0.049 0.000 1.043 263 V CA 0.397 62.701 62.300 0.005 0.000 0.906 263 V CB 0.476 32.285 31.823 -0.024 0.000 0.995 263 V HN 1.146 nan 8.190 nan 0.000 0.467 264 A N 4.087 126.885 122.820 -0.037 0.000 1.873 264 A HA -0.139 4.181 4.320 0.001 0.000 0.218 264 A C 2.059 179.689 177.584 0.077 0.000 1.193 264 A CA 1.542 53.522 52.037 -0.095 0.000 0.629 264 A CB -0.274 18.350 19.000 -0.628 0.000 0.826 264 A HN 0.743 nan 8.150 nan 0.000 0.447 265 E N -0.017 120.161 120.200 -0.035 0.000 2.274 265 E HA -0.117 4.233 4.350 0.001 0.000 0.194 265 E C 1.318 177.919 176.600 0.001 0.000 0.996 265 E CA 0.918 57.314 56.400 -0.007 0.000 0.840 265 E CB -0.301 29.372 29.700 -0.045 0.000 0.772 265 E HN 0.579 nan 8.360 nan 0.000 0.491 266 D N -0.145 120.247 120.400 -0.012 0.000 2.117 266 D HA -0.112 4.528 4.640 0.001 0.000 0.198 266 D C 2.076 178.324 176.300 -0.086 0.000 0.982 266 D CA 0.628 54.599 54.000 -0.048 0.000 0.828 266 D CB -0.233 40.534 40.800 -0.056 0.000 0.967 266 D HN 0.008 nan 8.370 nan 0.000 0.464 267 V N 1.374 121.243 119.914 -0.075 0.000 2.287 267 V HA -0.262 3.859 4.120 0.001 0.000 0.248 267 V C 2.501 178.481 176.094 -0.190 0.000 1.053 267 V CA 1.928 64.086 62.300 -0.237 0.000 1.027 267 V CB -0.865 30.680 31.823 -0.463 0.000 0.646 267 V HN 0.210 nan 8.190 nan 0.000 0.447 268 A N -0.159 122.653 122.820 -0.013 0.000 1.902 268 A HA -0.131 4.189 4.320 0.001 0.000 0.217 268 A C 2.407 179.972 177.584 -0.032 0.000 1.181 268 A CA 2.193 54.238 52.037 0.013 0.000 0.623 268 A CB -0.769 18.308 19.000 0.129 0.000 0.818 268 A HN 0.587 nan 8.150 nan 0.000 0.443 269 A N -0.224 122.572 122.820 -0.041 0.000 1.898 269 A HA 0.205 4.525 4.320 0.001 0.000 0.216 269 A C 2.502 180.037 177.584 -0.082 0.000 1.181 269 A CA 1.951 53.957 52.037 -0.052 0.000 0.620 269 A CB -1.000 17.971 19.000 -0.049 0.000 0.819 269 A HN 1.059 nan 8.150 nan 0.000 0.442 270 A N -0.581 122.168 122.820 -0.118 0.000 1.933 270 A HA -0.047 4.273 4.320 0.001 0.000 0.218 270 A C 2.117 179.616 177.584 -0.142 0.000 1.175 270 A CA 1.743 53.690 52.037 -0.149 0.000 0.628 270 A CB -0.569 18.299 19.000 -0.221 0.000 0.814 270 A HN 0.598 nan 8.150 nan 0.000 0.444 271 L N -0.226 120.916 121.223 -0.134 0.000 2.056 271 L HA -0.106 4.234 4.340 0.001 0.000 0.207 271 L C 2.134 178.952 176.870 -0.086 0.000 1.078 271 L CA 2.449 57.226 54.840 -0.105 0.000 0.749 271 L CB -0.638 41.371 42.059 -0.083 0.000 0.901 271 L HN 0.412 nan 8.230 nan 0.000 0.433 272 E N -0.867 119.292 120.200 -0.068 0.000 2.153 272 E HA -0.170 4.180 4.350 0.001 0.000 0.194 272 E C 2.306 178.860 176.600 -0.077 0.000 0.988 272 E CA 1.333 57.698 56.400 -0.058 0.000 0.811 272 E CB -0.170 29.509 29.700 -0.035 0.000 0.746 272 E HN 0.665 nan 8.360 nan 0.000 0.466 273 S N -1.748 113.902 115.700 -0.084 0.000 2.478 273 S HA 0.153 4.624 4.470 0.001 0.000 0.222 273 S C 1.678 176.216 174.600 -0.103 0.000 1.008 273 S CA 0.592 58.742 58.200 -0.084 0.000 0.928 273 S CB 0.536 63.690 63.200 -0.076 0.000 0.781 273 S HN 0.340 nan 8.310 nan 0.000 0.518 274 G N 0.876 109.602 108.800 -0.122 0.000 2.179 274 G HA2 -0.301 3.659 3.960 0.001 0.000 0.220 274 G HA3 -0.301 3.659 3.960 0.001 0.000 0.220 274 G C 0.666 175.480 174.900 -0.143 0.000 0.990 274 G CA 0.580 45.594 45.100 -0.144 0.000 0.646 274 G HN 0.565 nan 8.290 nan 0.000 0.517 275 Q N 0.020 119.741 119.800 -0.132 0.000 2.124 275 Q HA 0.205 4.545 4.340 0.001 0.000 0.202 275 Q C 1.144 177.049 176.000 -0.159 0.000 0.977 275 Q CA 1.376 57.102 55.803 -0.129 0.000 0.850 275 Q CB -0.088 28.571 28.738 -0.131 0.000 0.901 275 Q HN 0.652 nan 8.270 nan 0.000 0.429 276 L N 0.418 121.532 121.223 -0.182 0.000 2.334 276 L HA 0.449 4.790 4.340 0.001 0.000 0.276 276 L C 0.982 177.728 176.870 -0.207 0.000 1.014 276 L CA -0.608 54.117 54.840 -0.193 0.000 0.815 276 L CB 1.625 43.587 42.059 -0.161 0.000 1.268 276 L HN -0.011 nan 8.230 nan 0.000 0.428 277 R N 1.001 121.304 120.500 -0.328 0.000 2.161 277 R HA 0.183 4.524 4.340 0.001 0.000 0.213 277 R C 0.319 176.608 176.300 -0.018 0.000 1.055 277 R CA 0.515 56.446 56.100 -0.282 0.000 0.996 277 R CB 0.511 30.420 30.300 -0.651 0.000 0.901 277 R HN 0.832 nan 8.270 nan 0.000 0.456 278 G N -1.058 107.775 108.800 0.055 0.000 2.755 278 G HA2 0.341 4.301 3.960 0.001 0.000 0.297 278 G HA3 0.341 4.301 3.960 0.001 0.000 0.297 278 G C -2.381 172.635 174.900 0.192 0.000 1.441 278 G CA -0.480 44.768 45.100 0.247 0.000 0.964 278 G HN 0.085 nan 8.290 nan 0.000 0.540 279 Y N 0.642 120.923 120.300 -0.031 0.000 2.492 279 Y HA 0.763 5.313 4.550 0.001 0.000 0.346 279 Y C 0.103 175.912 175.900 -0.151 0.000 0.997 279 Y CA -0.139 57.873 58.100 -0.147 0.000 1.025 279 Y CB 2.443 40.708 38.460 -0.325 0.000 1.263 279 Y HN 0.988 nan 8.280 nan 0.000 0.454 280 G N 1.208 109.509 108.800 -0.832 0.000 2.692 280 G HA2 0.668 4.628 3.960 0.001 0.000 0.291 280 G HA3 0.668 4.628 3.960 0.001 0.000 0.291 280 G C -0.988 173.532 174.900 -0.633 0.000 1.423 280 G CA -0.397 44.386 45.100 -0.528 0.000 0.843 280 G HN 1.429 nan 8.290 nan 0.000 0.486 281 G N -0.508 108.120 108.800 -0.287 0.000 2.359 281 G HA2 0.479 4.439 3.960 0.001 0.000 0.293 281 G HA3 0.479 4.439 3.960 0.001 0.000 0.293 281 G C -0.746 174.180 174.900 0.042 0.000 1.300 281 G CA 0.621 45.637 45.100 -0.140 0.000 0.888 281 G HN 1.218 nan 8.290 nan 0.000 0.541 282 D N -1.566 118.896 120.400 0.103 0.000 2.556 282 D HA 0.248 4.889 4.640 0.001 0.000 0.237 282 D C 0.633 177.167 176.300 0.390 0.000 1.296 282 D CA 0.679 54.851 54.000 0.286 0.000 0.807 282 D CB 0.397 41.273 40.800 0.127 0.000 1.084 282 D HN 1.144 nan 8.370 nan 0.000 0.510 283 V N -2.631 117.375 119.914 0.152 0.000 2.715 283 V HA 0.906 5.026 4.120 0.001 0.000 0.310 283 V C -1.375 174.770 176.094 0.085 0.000 1.054 283 V CA -0.708 61.706 62.300 0.189 0.000 0.928 283 V CB 1.585 33.473 31.823 0.109 0.000 1.007 283 V HN 0.036 nan 8.190 nan 0.000 0.437 284 W N 2.753 124.139 121.300 0.143 0.000 3.083 284 W HA 0.785 5.446 4.660 0.001 0.000 0.333 284 W C -1.308 175.250 176.519 0.065 0.000 1.217 284 W CA -0.713 56.665 57.345 0.054 0.000 1.170 284 W CB 2.102 31.497 29.460 -0.108 0.000 1.437 284 W HN 0.695 nan 8.180 nan 0.000 0.557 285 F N 3.574 123.615 119.950 0.151 0.000 2.573 285 F HA 0.623 5.150 4.527 0.001 0.000 0.316 285 F C -2.401 173.493 175.800 0.157 0.000 1.148 285 F CA -2.568 55.499 58.000 0.110 0.000 0.940 285 F CB 1.330 40.351 39.000 0.036 0.000 1.214 285 F HN 0.016 nan 8.300 nan 0.000 0.448 286 P HA 0.250 nan 4.420 nan 0.000 0.274 286 P C -1.729 175.400 177.300 -0.285 0.000 1.256 286 P CA -0.360 62.206 63.100 -0.891 0.000 0.795 286 P CB 0.667 31.969 31.700 -0.664 0.000 1.038 287 Q N 0.271 119.922 119.800 -0.247 0.000 2.285 287 Q HA 0.442 4.782 4.340 0.001 0.000 0.269 287 Q C -2.489 173.466 176.000 -0.075 0.000 1.030 287 Q CA -1.866 53.883 55.803 -0.089 0.000 0.788 287 Q CB 0.998 29.742 28.738 0.010 0.000 1.266 287 Q HN 0.284 nan 8.270 nan 0.000 0.438 288 P HA 0.167 nan 4.420 nan 0.000 0.269 288 P C -1.225 175.944 177.300 -0.218 0.000 1.209 288 P CA -0.323 62.691 63.100 -0.143 0.000 0.776 288 P CB 0.601 32.234 31.700 -0.111 0.000 0.876 289 A N 4.163 126.732 122.820 -0.418 0.000 2.561 289 A HA 0.238 4.559 4.320 0.001 0.000 0.251 289 A C -1.844 175.593 177.584 -0.243 0.000 1.062 289 A CA -0.654 51.115 52.037 -0.447 0.000 0.761 289 A CB -1.370 16.903 19.000 -1.211 0.000 0.986 289 A HN 0.416 nan 8.150 nan 0.000 0.510 290 P HA 0.077 nan 4.420 nan 0.000 0.269 290 P C 0.611 177.898 177.300 -0.022 0.000 1.217 290 P CA -0.183 62.893 63.100 -0.041 0.000 0.783 290 P CB 0.503 32.203 31.700 0.000 0.000 0.898 291 K N 1.051 121.438 120.400 -0.022 0.000 2.209 291 K HA -0.140 4.181 4.320 0.001 0.000 0.204 291 K C 0.900 177.525 176.600 0.042 0.000 1.048 291 K CA 1.578 57.862 56.287 -0.005 0.000 0.940 291 K CB -0.234 32.261 32.500 -0.008 0.000 0.729 291 K HN 0.615 nan 8.250 nan 0.000 0.451 292 D N -0.921 119.510 120.400 0.050 0.000 2.368 292 D HA -0.084 4.556 4.640 0.001 0.000 0.218 292 D C 0.209 176.569 176.300 0.099 0.000 1.112 292 D CA -0.252 53.788 54.000 0.066 0.000 0.834 292 D CB -0.467 40.350 40.800 0.029 0.000 0.953 292 D HN 0.071 nan 8.370 nan 0.000 0.505 293 H N 2.521 121.621 119.070 0.050 0.000 3.094 293 H HA -0.014 4.543 4.556 0.001 0.000 0.320 293 H C -1.249 174.168 175.328 0.149 0.000 1.000 293 H CA -0.474 55.625 56.048 0.085 0.000 1.413 293 H CB 1.363 31.228 29.762 0.172 0.000 1.405 293 H HN -0.038 nan 8.280 nan 0.000 0.586 294 P HA -0.168 nan 4.420 nan 0.000 0.221 294 P C 1.141 178.730 177.300 0.482 0.000 1.145 294 P CA 1.085 64.283 63.100 0.163 0.000 0.795 294 P CB -0.047 31.663 31.700 0.016 0.000 0.775 295 W N 0.631 122.249 121.300 0.530 0.000 2.800 295 W HA 0.137 4.797 4.660 0.001 0.000 0.249 295 W C 2.317 179.064 176.519 0.381 0.000 1.294 295 W CA 0.000 57.547 57.345 0.336 0.000 1.402 295 W CB -1.160 28.354 29.460 0.090 0.000 1.126 295 W HN 0.055 nan 8.180 nan 0.000 0.652 296 R N -0.032 120.882 120.500 0.689 0.000 2.066 296 R HA -0.108 4.233 4.340 0.001 0.000 0.232 296 R C 1.167 177.657 176.300 0.317 0.000 1.131 296 R CA 1.578 57.969 56.100 0.486 0.000 0.955 296 R CB -0.293 30.208 30.300 0.336 0.000 0.851 296 R HN -0.009 nan 8.270 nan 0.000 0.432 297 D N 0.134 120.694 120.400 0.267 0.000 2.367 297 D HA 0.024 4.664 4.640 0.001 0.000 0.207 297 D C 0.584 176.980 176.300 0.159 0.000 1.034 297 D CA 0.178 54.287 54.000 0.180 0.000 0.861 297 D CB 0.164 41.047 40.800 0.139 0.000 0.943 297 D HN 0.216 nan 8.370 nan 0.000 0.515 298 M N 0.401 120.115 119.600 0.190 0.000 2.249 298 M HA 0.287 4.767 4.480 0.001 0.000 0.340 298 M C -0.114 176.248 176.300 0.104 0.000 1.166 298 M CA 0.341 55.722 55.300 0.135 0.000 1.115 298 M CB 0.849 33.535 32.600 0.145 0.000 1.606 298 M HN -0.364 nan 8.290 nan 0.000 0.448 299 R N 1.999 122.540 120.500 0.069 0.000 2.739 299 R HA 0.410 4.750 4.340 0.001 0.000 0.271 299 R C -0.929 175.386 176.300 0.024 0.000 1.010 299 R CA -0.883 55.253 56.100 0.060 0.000 0.897 299 R CB 1.119 31.459 30.300 0.068 0.000 1.236 299 R HN 1.011 nan 8.270 nan 0.000 0.466 300 N N 0.386 119.097 118.700 0.018 0.000 2.285 300 N HA -0.035 4.705 4.740 0.001 0.000 0.262 300 N C 0.700 176.173 175.510 -0.061 0.000 1.299 300 N CA -0.167 52.859 53.050 -0.039 0.000 0.930 300 N CB 0.411 38.870 38.487 -0.048 0.000 1.157 300 N HN 0.591 nan 8.380 nan 0.000 0.532 301 K N -2.085 118.207 120.400 -0.179 0.000 2.360 301 K HA -0.141 4.179 4.320 0.001 0.000 0.201 301 K C 0.287 176.831 176.600 -0.093 0.000 1.046 301 K CA 1.290 57.455 56.287 -0.203 0.000 0.945 301 K CB -0.373 31.913 32.500 -0.357 0.000 0.750 301 K HN 0.480 nan 8.250 nan 0.000 0.464 302 Y N 0.410 120.727 120.300 0.029 0.000 2.458 302 Y HA 0.290 4.840 4.550 0.001 0.000 0.256 302 Y C 1.379 177.297 175.900 0.030 0.000 1.159 302 Y CA -0.472 57.645 58.100 0.029 0.000 1.261 302 Y CB 0.680 39.163 38.460 0.038 0.000 1.119 302 Y HN 0.357 nan 8.280 nan 0.000 0.524 303 G N -0.423 108.470 108.800 0.155 0.000 2.132 303 G HA2 -0.025 3.935 3.960 0.001 0.000 0.234 303 G HA3 -0.025 3.935 3.960 0.001 0.000 0.234 303 G C 0.357 175.322 174.900 0.108 0.000 0.989 303 G CA 0.249 45.414 45.100 0.109 0.000 0.676 303 G HN 0.679 nan 8.290 nan 0.000 0.522 304 A N -1.728 121.169 122.820 0.130 0.000 3.827 304 A HA 1.021 5.341 4.320 0.001 0.000 0.199 304 A C 1.936 179.595 177.584 0.126 0.000 0.867 304 A CA 1.015 53.128 52.037 0.127 0.000 0.776 304 A CB -0.154 18.933 19.000 0.144 0.000 1.446 304 A HN 2.111 nan 8.150 nan 0.000 0.768 305 G N -0.239 108.651 108.800 0.150 0.000 2.153 305 G HA2 -0.212 3.748 3.960 0.001 0.000 0.252 305 G HA3 -0.212 3.748 3.960 0.001 0.000 0.252 305 G C -0.073 174.901 174.900 0.123 0.000 0.994 305 G CA 0.591 45.784 45.100 0.155 0.000 0.698 305 G HN 0.997 nan 8.290 nan 0.000 0.521 306 N N -0.029 118.740 118.700 0.115 0.000 2.442 306 N HA 0.638 5.378 4.740 0.001 0.000 0.274 306 N C 0.185 175.757 175.510 0.103 0.000 1.002 306 N CA 0.216 53.330 53.050 0.106 0.000 0.910 306 N CB 1.459 40.021 38.487 0.125 0.000 1.244 306 N HN 0.594 nan 8.380 nan 0.000 0.492 307 A N 4.442 127.298 122.820 0.061 0.000 2.749 307 A HA 0.289 4.610 4.320 0.001 0.000 0.299 307 A C 0.197 177.824 177.584 0.072 0.000 1.105 307 A CA -0.451 51.623 52.037 0.062 0.000 0.987 307 A CB -0.067 18.942 19.000 0.014 0.000 1.180 307 A HN 0.528 nan 8.150 nan 0.000 0.528 308 M N 1.763 121.435 119.600 0.121 0.000 2.245 308 M HA 0.270 4.751 4.480 0.001 0.000 0.344 308 M C 0.654 177.169 176.300 0.359 0.000 1.170 308 M CA 0.658 56.078 55.300 0.200 0.000 1.135 308 M CB 0.184 32.948 32.600 0.274 0.000 1.574 308 M HN 0.581 nan 8.290 nan 0.000 0.452 309 T N 1.070 115.905 114.554 0.468 0.000 2.901 309 T HA 0.798 5.149 4.350 0.001 0.000 0.293 309 T C -2.848 172.249 174.700 0.661 0.000 1.084 309 T CA -1.943 60.466 62.100 0.515 0.000 1.008 309 T CB 1.957 71.188 68.868 0.605 0.000 1.170 309 T HN 0.279 nan 8.240 nan 0.000 0.509 310 P HA 0.202 nan 4.420 nan 0.000 0.273 310 P C -0.682 176.940 177.300 0.536 0.000 1.250 310 P CA -0.307 63.008 63.100 0.359 0.000 0.793 310 P CB 0.032 31.800 31.700 0.115 0.000 1.011 311 H N 0.995 120.283 119.070 0.362 0.000 3.291 311 H HA 0.100 4.656 4.556 0.001 0.000 0.256 311 H C 0.001 175.579 175.328 0.417 0.000 1.315 311 H CA 0.232 56.500 56.048 0.366 0.000 1.521 311 H CB -1.096 28.861 29.762 0.324 0.000 1.621 311 H HN 0.447 nan 8.280 nan 0.000 0.498 312 Y N 1.364 121.625 120.300 -0.064 0.000 2.729 312 Y HA 0.155 4.705 4.550 0.001 0.000 0.266 312 Y C 1.687 177.434 175.900 -0.255 0.000 1.064 312 Y CA 0.298 58.274 58.100 -0.206 0.000 1.251 312 Y CB -0.338 38.035 38.460 -0.146 0.000 1.379 312 Y HN 0.412 nan 8.280 nan 0.000 0.569 313 S N 0.381 115.578 115.700 -0.838 0.000 2.383 313 S HA -0.096 4.375 4.470 0.001 0.000 0.229 313 S C 1.824 176.217 174.600 -0.345 0.000 1.030 313 S CA 1.332 59.020 58.200 -0.853 0.000 1.002 313 S CB -1.012 61.673 63.200 -0.859 0.000 0.829 313 S HN 0.636 nan 8.310 nan 0.000 0.467 314 G N -0.373 108.352 108.800 -0.125 0.000 3.233 314 G HA2 0.259 4.220 3.960 0.001 0.000 0.227 314 G HA3 0.259 4.220 3.960 0.001 0.000 0.227 314 G C 0.644 175.492 174.900 -0.086 0.000 1.175 314 G CA 0.458 45.619 45.100 0.102 0.000 0.781 314 G HN 0.517 nan 8.290 nan 0.000 0.542 315 T N 1.132 115.389 114.554 -0.494 0.000 3.296 315 T HA 0.247 4.598 4.350 0.001 0.000 0.285 315 T C 1.213 175.811 174.700 -0.169 0.000 1.014 315 T CA 0.213 62.029 62.100 -0.474 0.000 0.920 315 T CB -0.571 67.661 68.868 -1.059 0.000 1.143 315 T HN 0.331 nan 8.240 nan 0.000 0.522 316 T N 0.008 114.493 114.554 -0.115 0.000 2.791 316 T HA 0.206 4.556 4.350 0.001 0.000 0.323 316 T C 1.765 176.431 174.700 -0.056 0.000 1.082 316 T CA -0.477 61.600 62.100 -0.037 0.000 1.084 316 T CB 0.442 69.292 68.868 -0.031 0.000 0.992 316 T HN 0.228 nan 8.240 nan 0.000 0.547 317 L N 0.453 121.658 121.223 -0.031 0.000 2.079 317 L HA -0.120 4.221 4.340 0.001 0.000 0.210 317 L C 2.629 179.476 176.870 -0.038 0.000 1.081 317 L CA 1.599 56.419 54.840 -0.034 0.000 0.752 317 L CB -0.665 41.371 42.059 -0.038 0.000 0.896 317 L HN 0.721 nan 8.230 nan 0.000 0.433 318 D N 0.277 120.645 120.400 -0.054 0.000 2.097 318 D HA -0.150 4.490 4.640 0.001 0.000 0.197 318 D C 2.266 178.480 176.300 -0.144 0.000 0.984 318 D CA 1.525 55.485 54.000 -0.066 0.000 0.826 318 D CB -0.014 40.755 40.800 -0.051 0.000 0.973 318 D HN 0.338 nan 8.370 nan 0.000 0.460 319 A N 1.314 124.003 122.820 -0.218 0.000 1.883 319 A HA -0.266 4.054 4.320 0.001 0.000 0.217 319 A C 2.175 179.308 177.584 -0.751 0.000 1.186 319 A CA 1.647 53.394 52.037 -0.484 0.000 0.624 319 A CB -0.811 17.928 19.000 -0.435 0.000 0.822 319 A HN 0.214 nan 8.150 nan 0.000 0.444 320 Q N -1.001 118.577 119.800 -0.370 0.000 2.112 320 Q HA -0.173 4.167 4.340 0.001 0.000 0.206 320 Q C 2.225 178.247 176.000 0.036 0.000 0.987 320 Q CA 2.093 57.847 55.803 -0.082 0.000 0.858 320 Q CB -0.505 28.298 28.738 0.109 0.000 0.905 320 Q HN 0.720 nan 8.270 nan 0.000 0.420 321 T N 0.584 115.176 114.554 0.062 0.000 2.720 321 T HA -0.150 4.200 4.350 0.001 0.000 0.268 321 T C 1.693 176.334 174.700 -0.099 0.000 1.037 321 T CA 1.233 63.362 62.100 0.049 0.000 1.144 321 T CB -0.150 68.776 68.868 0.097 0.000 0.864 321 T HN 0.280 nan 8.240 nan 0.000 0.444 322 R N -0.180 120.231 120.500 -0.148 0.000 2.092 322 R HA -0.020 4.320 4.340 0.001 0.000 0.231 322 R C 2.330 178.625 176.300 -0.009 0.000 1.119 322 R CA 1.281 57.312 56.100 -0.114 0.000 0.970 322 R CB -0.412 29.804 30.300 -0.140 0.000 0.864 322 R HN 0.561 nan 8.270 nan 0.000 0.440 323 Y N 0.295 120.593 120.300 -0.004 0.000 2.200 323 Y HA -0.170 4.380 4.550 0.001 0.000 0.290 323 Y C 2.690 178.555 175.900 -0.059 0.000 1.137 323 Y CA 0.268 58.366 58.100 -0.003 0.000 1.163 323 Y CB -0.154 38.331 38.460 0.041 0.000 0.988 323 Y HN 0.144 nan 8.280 nan 0.000 0.518 324 A N 0.018 122.865 122.820 0.046 0.000 1.873 324 A HA -0.271 4.050 4.320 0.001 0.000 0.215 324 A C 2.042 179.513 177.584 -0.188 0.000 1.186 324 A CA 1.898 53.855 52.037 -0.134 0.000 0.616 324 A CB -0.740 18.009 19.000 -0.418 0.000 0.823 324 A HN 0.383 nan 8.150 nan 0.000 0.442 325 Q N -0.020 119.665 119.800 -0.192 0.000 2.050 325 Q HA -0.046 4.295 4.340 0.001 0.000 0.202 325 Q C 1.967 177.901 176.000 -0.109 0.000 0.980 325 Q CA 2.271 57.968 55.803 -0.176 0.000 0.840 325 Q CB -1.079 27.574 28.738 -0.143 0.000 0.898 325 Q HN 0.493 nan 8.270 nan 0.000 0.424 326 G N -1.190 107.589 108.800 -0.035 0.000 2.422 326 G HA2 -0.226 3.734 3.960 0.001 0.000 0.218 326 G HA3 -0.226 3.734 3.960 0.001 0.000 0.218 326 G C 1.430 176.326 174.900 -0.007 0.000 1.146 326 G CA 1.242 46.344 45.100 0.004 0.000 0.769 326 G HN 0.443 nan 8.290 nan 0.000 0.547 327 T N 0.286 114.829 114.554 -0.019 0.000 2.746 327 T HA -0.076 4.274 4.350 0.001 0.000 0.267 327 T C 2.221 176.887 174.700 -0.056 0.000 1.039 327 T CA 1.478 63.560 62.100 -0.029 0.000 1.142 327 T CB -0.142 68.713 68.868 -0.021 0.000 0.866 327 T HN 0.377 nan 8.240 nan 0.000 0.444 328 K N 0.932 121.238 120.400 -0.157 0.000 2.063 328 K HA -0.181 4.140 4.320 0.001 0.000 0.208 328 K C 2.056 178.561 176.600 -0.157 0.000 1.048 328 K CA 1.543 57.629 56.287 -0.335 0.000 0.928 328 K CB -0.108 32.028 32.500 -0.606 0.000 0.713 328 K HN 0.162 nan 8.250 nan 0.000 0.442 329 N N 1.022 119.673 118.700 -0.081 0.000 2.120 329 N HA -0.146 4.594 4.740 0.001 0.000 0.188 329 N C 1.878 177.453 175.510 0.108 0.000 1.024 329 N CA 1.378 54.438 53.050 0.017 0.000 0.852 329 N CB -0.282 38.214 38.487 0.016 0.000 1.003 329 N HN 0.268 nan 8.380 nan 0.000 0.424 330 I N 0.844 121.478 120.570 0.107 0.000 2.163 330 I HA -0.246 3.925 4.170 0.001 0.000 0.243 330 I C 2.048 178.278 176.117 0.188 0.000 1.085 330 I CA 0.919 62.333 61.300 0.189 0.000 1.347 330 I CB -0.292 37.746 38.000 0.063 0.000 1.044 330 I HN 0.063 nan 8.210 nan 0.000 0.408 331 L N 0.296 121.567 121.223 0.081 0.000 2.046 331 L HA -0.232 4.109 4.340 0.001 0.000 0.208 331 L C 2.636 179.505 176.870 -0.002 0.000 1.077 331 L CA 1.517 56.306 54.840 -0.084 0.000 0.747 331 L CB -0.597 41.520 42.059 0.096 0.000 0.896 331 L HN 0.308 nan 8.230 nan 0.000 0.432 332 E N -0.118 120.289 120.200 0.345 0.000 2.077 332 E HA -0.207 4.143 4.350 0.001 0.000 0.193 332 E C 2.246 178.977 176.600 0.218 0.000 0.989 332 E CA 1.421 58.081 56.400 0.434 0.000 0.800 332 E CB 0.119 30.067 29.700 0.415 0.000 0.746 332 E HN 0.332 nan 8.360 nan 0.000 0.452 333 S N -0.068 115.724 115.700 0.153 0.000 2.370 333 S HA -0.164 4.306 4.470 0.001 0.000 0.226 333 S C 1.462 176.058 174.600 -0.008 0.000 1.033 333 S CA 1.268 59.476 58.200 0.013 0.000 1.011 333 S CB -0.369 62.807 63.200 -0.039 0.000 0.852 333 S HN 0.408 nan 8.310 nan 0.000 0.457 334 F N 1.245 121.218 119.950 0.039 0.000 2.149 334 F HA 0.013 4.540 4.527 0.001 0.000 0.294 334 F C 1.662 177.485 175.800 0.037 0.000 1.095 334 F CA 1.111 59.194 58.000 0.138 0.000 1.276 334 F CB -0.317 38.744 39.000 0.102 0.000 1.023 334 F HN 0.091 nan 8.300 nan 0.000 0.480 335 F N 1.135 121.195 119.950 0.183 0.000 2.161 335 F HA -0.189 4.339 4.527 0.001 0.000 0.300 335 F C 2.860 178.586 175.800 -0.123 0.000 1.089 335 F CA 1.706 59.732 58.000 0.043 0.000 1.282 335 F CB -1.807 37.288 39.000 0.157 0.000 1.010 335 F HN 0.120 nan 8.300 nan 0.000 0.485 336 T N -3.361 111.214 114.554 0.034 0.000 3.055 336 T HA 0.266 4.616 4.350 0.001 0.000 0.265 336 T C 1.922 176.437 174.700 -0.310 0.000 1.111 336 T CA 0.766 62.809 62.100 -0.095 0.000 1.118 336 T CB -0.454 68.370 68.868 -0.073 0.000 0.909 336 T HN 0.497 nan 8.240 nan 0.000 0.501 337 G N 1.506 109.944 108.800 -0.604 0.000 2.162 337 G HA2 -0.346 3.614 3.960 0.001 0.000 0.260 337 G HA3 -0.346 3.614 3.960 0.001 0.000 0.260 337 G C 0.701 174.877 174.900 -1.206 0.000 0.976 337 G CA 0.681 45.112 45.100 -1.116 0.000 0.655 337 G HN 0.621 nan 8.290 nan 0.000 0.533 338 K N -0.530 119.421 120.400 -0.749 0.000 2.155 338 K HA 0.197 4.518 4.320 0.001 0.000 0.203 338 K C 1.078 177.408 176.600 -0.450 0.000 1.052 338 K CA 0.772 56.775 56.287 -0.473 0.000 0.948 338 K CB -0.192 32.160 32.500 -0.246 0.000 0.728 338 K HN 0.612 nan 8.250 nan 0.000 0.448 339 F N 1.759 121.501 119.950 -0.347 0.000 3.067 339 F HA -0.207 4.321 4.527 0.001 0.000 0.279 339 F C -0.340 175.072 175.800 -0.648 0.000 0.945 339 F CA 0.828 58.406 58.000 -0.702 0.000 0.948 339 F CB -2.401 36.361 39.000 -0.397 0.000 0.898 339 F HN 0.286 nan 8.300 nan 0.000 0.746 340 D N -0.587 119.624 120.400 -0.315 0.000 2.994 340 D HA 0.098 4.739 4.640 0.001 0.000 0.240 340 D C 0.106 176.373 176.300 -0.056 0.000 1.195 340 D CA -0.316 53.605 54.000 -0.132 0.000 0.957 340 D CB -0.479 40.279 40.800 -0.070 0.000 1.105 340 D HN 0.256 nan 8.370 nan 0.000 0.477 341 Y N 0.799 121.163 120.300 0.106 0.000 2.480 341 Y HA 0.135 4.685 4.550 0.001 0.000 0.338 341 Y C 1.636 177.568 175.900 0.054 0.000 1.220 341 Y CA -0.518 57.629 58.100 0.079 0.000 1.430 341 Y CB 0.510 39.016 38.460 0.077 0.000 1.311 341 Y HN -0.120 nan 8.280 nan 0.000 0.575 342 R N 4.443 125.073 120.500 0.217 0.000 2.522 342 R HA 0.018 4.359 4.340 0.001 0.000 0.284 342 R C -1.628 174.743 176.300 0.118 0.000 1.032 342 R CA -1.120 55.056 56.100 0.127 0.000 1.049 342 R CB 0.098 30.453 30.300 0.092 0.000 0.956 342 R HN 0.484 nan 8.270 nan 0.000 0.422 343 P HA -0.224 nan 4.420 nan 0.000 0.220 343 P C 0.904 178.238 177.300 0.056 0.000 1.148 343 P CA 1.242 64.389 63.100 0.078 0.000 0.803 343 P CB 0.174 31.911 31.700 0.060 0.000 0.782 344 Q N -0.158 119.672 119.800 0.049 0.000 2.291 344 Q HA -0.136 4.205 4.340 0.001 0.000 0.205 344 Q C 0.831 176.849 176.000 0.030 0.000 0.970 344 Q CA 1.362 57.188 55.803 0.038 0.000 0.876 344 Q CB -0.958 27.803 28.738 0.039 0.000 0.935 344 Q HN 0.195 nan 8.270 nan 0.000 0.455 345 D N 1.128 121.545 120.400 0.028 0.000 2.317 345 D HA 0.155 4.796 4.640 0.001 0.000 0.211 345 D C 0.334 176.602 176.300 -0.053 0.000 0.966 345 D CA 0.268 54.266 54.000 -0.004 0.000 0.876 345 D CB 0.189 40.992 40.800 0.004 0.000 0.927 345 D HN 0.308 nan 8.370 nan 0.000 0.519 346 I N 1.393 121.940 120.570 -0.039 0.000 2.379 346 I HA 0.089 4.259 4.170 0.001 0.000 0.290 346 I C 1.329 177.414 176.117 -0.053 0.000 1.063 346 I CA -0.174 61.077 61.300 -0.082 0.000 1.351 346 I CB 1.190 39.173 38.000 -0.028 0.000 1.410 346 I HN -0.190 nan 8.210 nan 0.000 0.505 347 I N 6.187 126.705 120.570 -0.086 0.000 2.556 347 I HA 0.089 4.259 4.170 0.001 0.000 0.251 347 I C 0.358 176.422 176.117 -0.090 0.000 1.105 347 I CA 0.771 62.041 61.300 -0.050 0.000 1.436 347 I CB 0.225 38.187 38.000 -0.063 0.000 1.139 347 I HN 0.358 nan 8.210 nan 0.000 0.438 348 L N 1.381 122.504 121.223 -0.166 0.000 2.408 348 L HA 0.460 4.801 4.340 0.001 0.000 0.268 348 L C -1.298 175.467 176.870 -0.175 0.000 0.986 348 L CA -0.738 53.970 54.840 -0.220 0.000 0.820 348 L CB 2.828 44.704 42.059 -0.304 0.000 1.303 348 L HN -0.021 nan 8.230 nan 0.000 0.411 349 L N 4.363 125.506 121.223 -0.133 0.000 2.276 349 L HA 0.457 4.798 4.340 0.001 0.000 0.286 349 L C 0.207 177.011 176.870 -0.110 0.000 1.024 349 L CA 0.114 54.897 54.840 -0.095 0.000 0.826 349 L CB 0.389 42.431 42.059 -0.027 0.000 1.211 349 L HN 0.565 nan 8.230 nan 0.000 0.422 350 N N 4.655 123.281 118.700 -0.123 0.000 2.707 350 N HA -0.244 4.497 4.740 0.001 0.000 0.253 350 N C 1.024 176.458 175.510 -0.125 0.000 0.998 350 N CA 1.171 54.151 53.050 -0.118 0.000 0.751 350 N CB -0.894 37.527 38.487 -0.110 0.000 0.920 350 N HN 1.159 nan 8.380 nan 0.000 0.539 351 G N -1.357 107.345 108.800 -0.164 0.000 2.199 351 G HA2 -0.298 3.663 3.960 0.001 0.000 0.254 351 G HA3 -0.298 3.663 3.960 0.001 0.000 0.254 351 G C -0.205 174.545 174.900 -0.249 0.000 0.982 351 G CA 0.492 45.470 45.100 -0.202 0.000 0.632 351 G HN 0.446 nan 8.290 nan 0.000 0.529 352 E N -0.009 120.074 120.200 -0.196 0.000 2.204 352 E HA 0.597 4.947 4.350 0.001 0.000 0.276 352 E C -0.072 176.431 176.600 -0.162 0.000 0.974 352 E CA -0.773 55.539 56.400 -0.147 0.000 0.815 352 E CB 1.027 30.695 29.700 -0.053 0.000 1.119 352 E HN 0.308 nan 8.360 nan 0.000 0.393 353 Y N 0.000 120.280 120.300 -0.033 0.000 2.660 353 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 353 Y CA 0.000 58.082 58.100 -0.030 0.000 1.940 353 Y CB 0.000 38.443 38.460 -0.029 0.000 1.050 353 Y HN 0.000 nan 8.280 nan 0.000 0.758