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 6ald_1_B DATA FIRST_RESID 2 DATA SEQUENCE HSHPALTPEQ KKELSDIAHR IVAPGKGILA ADESTGSIAK RLQSIGTENT DATA SEQUENCE EENRRFYRQL LLTADDRVNP CIGGVILFHE TLYQKADDGR PFPQVIKSKG DATA SEQUENCE GVVGIKVDKG VVPLAGTNGE TTTQGLDGLS ERCAQYKKDG ADFAAWRCVL DATA SEQUENCE KIGEHTPSAL AIMENANVLA RYASICQQNG IVPIVEPEIL PDGDHDLKRC DATA SEQUENCE QYVTEKVLAA VYKALSDHHI YLEGTLLKPN MVTPGHACTQ KYSHEEIAMA DATA SEQUENCE TVTALRRTVP PAVTGVTFLS GGQSEEEASI NLNAINKCPL LKPWALTFSY DATA SEQUENCE GRALQASALK AWGGKKENLK AAQEEYVKRA LANSLACQGK YTP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.389 175.328 0.102 0.000 0.993 2 H CA 0.000 56.099 56.048 0.085 0.000 1.023 2 H CB 0.000 29.818 29.762 0.093 0.000 1.292 3 S N 1.422 117.347 115.700 0.374 0.000 2.498 3 S HA 0.148 4.429 4.470 -0.314 0.000 0.314 3 S C -0.699 173.984 174.600 0.138 0.000 1.141 3 S CA -0.054 58.281 58.200 0.224 0.000 1.087 3 S CB -0.504 62.773 63.200 0.130 0.000 1.178 3 S HN 0.600 nan 8.310 nan 0.000 0.533 4 H N 3.573 122.674 119.070 0.051 0.000 2.716 4 H HA 0.394 4.761 4.556 -0.314 0.000 0.260 4 H C -2.257 173.038 175.328 -0.055 0.000 1.280 4 H CA -1.341 54.696 56.048 -0.019 0.000 1.506 4 H CB 0.729 30.457 29.762 -0.057 0.000 1.514 4 H HN 0.573 nan 8.280 nan 0.000 0.502 5 P HA -0.018 nan 4.420 nan 0.000 0.260 5 P C 0.357 177.646 177.300 -0.017 0.000 1.172 5 P CA 0.129 63.218 63.100 -0.018 0.000 0.760 5 P CB 1.110 32.783 31.700 -0.044 0.000 0.773 6 A N 4.067 126.871 122.820 -0.026 0.000 2.030 6 A HA 0.180 4.312 4.320 -0.314 0.000 0.215 6 A C 0.874 178.439 177.584 -0.033 0.000 1.164 6 A CA 0.714 52.734 52.037 -0.029 0.000 0.697 6 A CB -0.042 18.951 19.000 -0.012 0.000 0.827 6 A HN 0.533 nan 8.150 nan 0.000 0.457 7 L N -0.077 121.112 121.223 -0.057 0.000 2.388 7 L HA 0.419 4.571 4.340 -0.314 0.000 0.264 7 L C 0.159 176.963 176.870 -0.110 0.000 0.998 7 L CA -0.846 53.937 54.840 -0.095 0.000 0.817 7 L CB 2.404 44.366 42.059 -0.162 0.000 1.338 7 L HN 0.247 nan 8.230 nan 0.000 0.414 8 T N -2.454 112.041 114.554 -0.099 0.000 2.881 8 T HA 0.368 4.530 4.350 -0.314 0.000 0.278 8 T C -2.124 172.507 174.700 -0.115 0.000 0.982 8 T CA -1.804 60.244 62.100 -0.087 0.000 0.989 8 T CB 1.546 70.379 68.868 -0.058 0.000 1.058 8 T HN 0.301 nan 8.240 nan 0.000 0.529 9 P HA -0.032 nan 4.420 nan 0.000 0.216 9 P C 1.174 178.429 177.300 -0.075 0.000 1.150 9 P CA 0.975 64.021 63.100 -0.089 0.000 0.837 9 P CB 0.044 31.712 31.700 -0.054 0.000 0.786 10 E N -0.503 119.664 120.200 -0.054 0.000 2.106 10 E HA -0.167 3.995 4.350 -0.314 0.000 0.192 10 E C 2.183 178.762 176.600 -0.035 0.000 0.984 10 E CA 1.118 57.498 56.400 -0.034 0.000 0.806 10 E CB -0.686 29.000 29.700 -0.024 0.000 0.750 10 E HN 0.374 nan 8.360 nan 0.000 0.458 11 Q N 0.187 119.952 119.800 -0.057 0.000 2.123 11 Q HA -0.081 4.070 4.340 -0.314 0.000 0.199 11 Q C 1.921 177.878 176.000 -0.073 0.000 0.966 11 Q CA 1.107 56.879 55.803 -0.052 0.000 0.845 11 Q CB 0.004 28.705 28.738 -0.063 0.000 0.907 11 Q HN 0.144 nan 8.270 nan 0.000 0.439 12 K N 0.777 121.064 120.400 -0.187 0.000 2.057 12 K HA -0.172 3.959 4.320 -0.314 0.000 0.207 12 K C 2.030 178.652 176.600 0.037 0.000 1.049 12 K CA 1.175 57.259 56.287 -0.338 0.000 0.931 12 K CB -0.049 32.009 32.500 -0.737 0.000 0.714 12 K HN 0.008 nan 8.250 nan 0.000 0.440 13 K N 1.526 121.935 120.400 0.016 0.000 2.026 13 K HA -0.212 3.919 4.320 -0.314 0.000 0.208 13 K C 2.077 178.727 176.600 0.084 0.000 1.048 13 K CA 1.561 57.888 56.287 0.066 0.000 0.929 13 K CB 0.049 32.563 32.500 0.024 0.000 0.713 13 K HN 0.098 nan 8.250 nan 0.000 0.439 14 E N 0.470 120.706 120.200 0.060 0.000 2.058 14 E HA -0.200 3.961 4.350 -0.314 0.000 0.194 14 E C 2.095 178.754 176.600 0.098 0.000 0.997 14 E CA 1.397 57.836 56.400 0.064 0.000 0.801 14 E CB -0.034 29.693 29.700 0.044 0.000 0.746 14 E HN 0.351 nan 8.360 nan 0.000 0.450 15 L N 0.037 121.338 121.223 0.130 0.000 2.056 15 L HA -0.153 3.999 4.340 -0.314 0.000 0.207 15 L C 2.787 179.764 176.870 0.179 0.000 1.078 15 L CA 1.104 56.041 54.840 0.162 0.000 0.749 15 L CB -0.463 41.730 42.059 0.223 0.000 0.901 15 L HN 0.117 nan 8.230 nan 0.000 0.433 16 S N -0.249 115.607 115.700 0.261 0.000 2.356 16 S HA -0.216 4.065 4.470 -0.314 0.000 0.223 16 S C 1.681 176.455 174.600 0.289 0.000 1.032 16 S CA 1.680 60.039 58.200 0.265 0.000 1.005 16 S CB -0.240 63.147 63.200 0.312 0.000 0.867 16 S HN 0.372 nan 8.310 nan 0.000 0.449 17 D N 1.276 121.782 120.400 0.176 0.000 2.092 17 D HA -0.080 4.372 4.640 -0.314 0.000 0.193 17 D C 1.897 178.269 176.300 0.119 0.000 0.994 17 D CA 1.442 55.514 54.000 0.120 0.000 0.828 17 D CB -0.502 40.338 40.800 0.067 0.000 0.963 17 D HN 0.485 nan 8.370 nan 0.000 0.450 18 I N 1.026 121.655 120.570 0.098 0.000 2.163 18 I HA -0.279 3.703 4.170 -0.314 0.000 0.243 18 I C 2.482 178.614 176.117 0.026 0.000 1.085 18 I CA 1.138 62.481 61.300 0.072 0.000 1.347 18 I CB -0.263 37.789 38.000 0.088 0.000 1.044 18 I HN -0.067 nan 8.210 nan 0.000 0.408 19 A N 0.269 123.096 122.820 0.012 0.000 1.883 19 A HA -0.275 3.857 4.320 -0.314 0.000 0.217 19 A C 2.079 179.570 177.584 -0.155 0.000 1.186 19 A CA 1.994 53.965 52.037 -0.110 0.000 0.624 19 A CB -1.085 17.826 19.000 -0.148 0.000 0.822 19 A HN 0.448 nan 8.150 nan 0.000 0.444 20 H N -1.225 117.810 119.070 -0.059 0.000 2.389 20 H HA 0.002 4.369 4.556 -0.315 0.000 0.299 20 H C 2.314 177.605 175.328 -0.063 0.000 1.081 20 H CA 1.592 57.607 56.048 -0.055 0.000 1.345 20 H CB -0.057 29.687 29.762 -0.031 0.000 1.393 20 H HN 0.404 nan 8.280 nan 0.000 0.520 21 R N 0.250 120.790 120.500 0.066 0.000 2.083 21 R HA -0.133 4.019 4.340 -0.314 0.000 0.237 21 R C 2.092 178.363 176.300 -0.049 0.000 1.137 21 R CA 1.696 57.804 56.100 0.015 0.000 0.951 21 R CB -0.282 30.031 30.300 0.022 0.000 0.851 21 R HN 0.317 nan 8.270 nan 0.000 0.434 22 I N 0.392 120.896 120.570 -0.110 0.000 2.208 22 I HA -0.214 3.768 4.170 -0.314 0.000 0.245 22 I C 1.725 177.707 176.117 -0.225 0.000 1.097 22 I CA 1.151 62.326 61.300 -0.208 0.000 1.363 22 I CB -0.091 37.681 38.000 -0.379 0.000 1.051 22 I HN 0.097 nan 8.210 nan 0.000 0.413 23 V N -1.351 118.445 119.914 -0.197 0.000 3.249 23 V HA 0.514 4.445 4.120 -0.314 0.000 0.338 23 V C 0.977 177.008 176.094 -0.105 0.000 1.363 23 V CA -0.686 61.502 62.300 -0.187 0.000 1.205 23 V CB -1.241 30.463 31.823 -0.197 0.000 1.164 23 V HN 0.184 nan 8.190 nan 0.000 0.458 24 A N 1.582 124.361 122.820 -0.068 0.000 2.547 24 A HA 0.401 4.533 4.320 -0.314 0.000 0.233 24 A C -1.882 175.687 177.584 -0.025 0.000 1.067 24 A CA -0.566 51.458 52.037 -0.021 0.000 0.763 24 A CB -0.741 18.253 19.000 -0.011 0.000 1.007 24 A HN 0.475 nan 8.150 nan 0.000 0.506 25 P HA 0.118 nan 4.420 nan 0.000 0.259 25 P C 1.095 178.401 177.300 0.009 0.000 1.163 25 P CA 2.126 65.231 63.100 0.008 0.000 0.760 25 P CB 0.205 31.914 31.700 0.016 0.000 0.762 26 G N 2.217 111.031 108.800 0.023 0.000 2.234 26 G HA2 -0.285 3.487 3.960 -0.314 0.000 0.260 26 G HA3 -0.285 3.487 3.960 -0.314 0.000 0.260 26 G C 0.140 175.066 174.900 0.043 0.000 0.987 26 G CA 0.049 45.177 45.100 0.046 0.000 0.625 26 G HN 0.544 nan 8.290 nan 0.000 0.532 27 K N 0.460 120.842 120.400 -0.031 0.000 2.110 27 K HA 0.617 4.749 4.320 -0.314 0.000 0.263 27 K C 0.663 177.052 176.600 -0.350 0.000 0.975 27 K CA 0.076 56.297 56.287 -0.109 0.000 0.895 27 K CB 1.646 34.083 32.500 -0.106 0.000 1.060 27 K HN 0.350 nan 8.250 nan 0.000 0.448 28 G N 1.346 109.764 108.800 -0.636 0.000 3.086 28 G HA2 0.659 4.430 3.960 -0.314 0.000 0.282 28 G HA3 0.659 4.430 3.960 -0.314 0.000 0.282 28 G C -1.252 173.120 174.900 -0.881 0.000 1.343 28 G CA -0.735 43.447 45.100 -1.530 0.000 0.895 28 G HN 0.459 nan 8.290 nan 0.000 0.557 29 I N 0.104 120.174 120.570 -0.832 0.000 2.509 29 I HA 0.378 4.359 4.170 -0.314 0.000 0.293 29 I C -1.136 175.001 176.117 0.033 0.000 1.020 29 I CA -0.784 60.364 61.300 -0.253 0.000 1.088 29 I CB 2.364 40.241 38.000 -0.205 0.000 1.267 29 I HN 0.327 nan 8.210 nan 0.000 0.430 30 L N 6.521 127.817 121.223 0.121 0.000 2.265 30 L HA 0.672 4.824 4.340 -0.314 0.000 0.289 30 L C 0.008 176.945 176.870 0.113 0.000 1.033 30 L CA -0.044 54.902 54.840 0.177 0.000 0.814 30 L CB 1.143 43.300 42.059 0.162 0.000 1.203 30 L HN 0.664 nan 8.230 nan 0.000 0.423 31 A N 4.864 127.762 122.820 0.130 0.000 2.527 31 A HA 0.662 4.793 4.320 -0.314 0.000 0.313 31 A C 0.657 178.270 177.584 0.048 0.000 1.410 31 A CA 0.159 52.256 52.037 0.101 0.000 1.060 31 A CB -0.059 19.020 19.000 0.131 0.000 1.137 31 A HN 1.074 nan 8.150 nan 0.000 0.542 32 A N 2.580 125.399 122.820 -0.001 0.000 2.630 32 A HA 0.376 4.507 4.320 -0.314 0.000 0.290 32 A C 0.508 178.087 177.584 -0.008 0.000 1.267 32 A CA 0.257 52.264 52.037 -0.050 0.000 0.950 32 A CB -0.219 18.684 19.000 -0.162 0.000 1.144 32 A HN 0.699 nan 8.150 nan 0.000 0.527 33 D N -0.467 119.953 120.400 0.033 0.000 2.336 33 D HA 0.123 4.575 4.640 -0.314 0.000 0.228 33 D C -0.255 176.061 176.300 0.026 0.000 1.120 33 D CA -0.168 53.884 54.000 0.086 0.000 0.839 33 D CB -0.380 40.477 40.800 0.095 0.000 0.932 33 D HN 0.285 nan 8.370 nan 0.000 0.509 34 E N 1.018 121.203 120.200 -0.025 0.000 2.694 34 E HA 0.061 4.223 4.350 -0.314 0.000 0.250 34 E C 0.814 177.230 176.600 -0.307 0.000 0.963 34 E CA 0.016 56.359 56.400 -0.096 0.000 0.949 34 E CB 0.414 30.089 29.700 -0.042 0.000 0.911 34 E HN 0.325 nan 8.360 nan 0.000 0.500 35 S N 2.225 117.682 115.700 -0.404 0.000 2.602 35 S HA 0.053 4.334 4.470 -0.314 0.000 0.257 35 S C 1.552 175.779 174.600 -0.622 0.000 1.250 35 S CA 0.196 57.892 58.200 -0.841 0.000 0.986 35 S CB 0.364 63.295 63.200 -0.448 0.000 1.040 35 S HN 0.641 nan 8.310 nan 0.000 0.562 36 T N -1.157 113.075 114.554 -0.536 0.000 2.595 36 T HA 0.008 4.170 4.350 -0.314 0.000 0.264 36 T C 2.056 176.672 174.700 -0.139 0.000 1.058 36 T CA 1.426 63.383 62.100 -0.238 0.000 1.166 36 T CB -1.739 67.072 68.868 -0.095 0.000 0.863 36 T HN 0.909 nan 8.240 nan 0.000 0.415 37 G N 1.040 109.773 108.800 -0.111 0.000 2.471 37 G HA2 -0.064 3.708 3.960 -0.314 0.000 0.219 37 G HA3 -0.064 3.708 3.960 -0.314 0.000 0.219 37 G C 1.829 176.686 174.900 -0.072 0.000 1.125 37 G CA 1.002 46.059 45.100 -0.071 0.000 0.775 37 G HN 0.638 nan 8.290 nan 0.000 0.548 38 S N 0.953 116.592 115.700 -0.101 0.000 2.335 38 S HA -0.059 4.222 4.470 -0.314 0.000 0.217 38 S C 2.128 176.692 174.600 -0.059 0.000 1.032 38 S CA 0.771 58.924 58.200 -0.078 0.000 0.985 38 S CB -0.313 62.830 63.200 -0.095 0.000 0.896 38 S HN 0.180 nan 8.310 nan 0.000 0.445 39 I N 2.711 123.234 120.570 -0.078 0.000 2.614 39 I HA 0.045 4.027 4.170 -0.314 0.000 0.258 39 I C 2.282 178.386 176.117 -0.021 0.000 1.189 39 I CA 0.090 61.371 61.300 -0.032 0.000 1.462 39 I CB -1.106 36.880 38.000 -0.022 0.000 1.092 39 I HN 0.251 nan 8.210 nan 0.000 0.442 40 A N 0.895 123.694 122.820 -0.035 0.000 1.877 40 A HA -0.211 3.921 4.320 -0.314 0.000 0.216 40 A C 2.251 179.821 177.584 -0.024 0.000 1.186 40 A CA 1.792 53.815 52.037 -0.022 0.000 0.620 40 A CB -0.557 18.427 19.000 -0.027 0.000 0.822 40 A HN 0.454 nan 8.150 nan 0.000 0.443 41 K N -0.629 119.754 120.400 -0.027 0.000 2.097 41 K HA -0.109 4.023 4.320 -0.314 0.000 0.205 41 K C 1.979 178.561 176.600 -0.029 0.000 1.050 41 K CA 0.835 57.106 56.287 -0.026 0.000 0.938 41 K CB -0.348 32.139 32.500 -0.023 0.000 0.718 41 K HN 0.277 nan 8.250 nan 0.000 0.442 42 R N 1.476 121.959 120.500 -0.029 0.000 2.088 42 R HA -0.018 4.134 4.340 -0.314 0.000 0.232 42 R C 2.574 178.839 176.300 -0.059 0.000 1.136 42 R CA 1.124 57.200 56.100 -0.040 0.000 0.926 42 R CB -1.233 29.042 30.300 -0.041 0.000 0.837 42 R HN 0.242 nan 8.270 nan 0.000 0.429 43 L N 1.242 122.436 121.223 -0.049 0.000 2.187 43 L HA -0.198 3.954 4.340 -0.314 0.000 0.213 43 L C 2.826 179.651 176.870 -0.074 0.000 1.100 43 L CA 1.270 56.079 54.840 -0.052 0.000 0.765 43 L CB -0.474 41.585 42.059 0.000 0.000 0.904 43 L HN 0.356 nan 8.230 nan 0.000 0.437 44 Q N 0.392 120.160 119.800 -0.054 0.000 2.046 44 Q HA -0.200 3.952 4.340 -0.314 0.000 0.200 44 Q C 2.318 178.281 176.000 -0.061 0.000 0.975 44 Q CA 1.996 57.767 55.803 -0.054 0.000 0.836 44 Q CB -0.017 28.698 28.738 -0.038 0.000 0.896 44 Q HN 0.564 nan 8.270 nan 0.000 0.428 45 S N 0.733 116.400 115.700 -0.054 0.000 2.465 45 S HA -0.140 4.142 4.470 -0.314 0.000 0.241 45 S C 1.426 175.986 174.600 -0.065 0.000 1.000 45 S CA 1.113 59.282 58.200 -0.050 0.000 0.964 45 S CB -0.665 62.513 63.200 -0.037 0.000 0.763 45 S HN 0.584 nan 8.310 nan 0.000 0.512 46 I N -2.870 117.643 120.570 -0.096 0.000 3.176 46 I HA 0.620 4.601 4.170 -0.314 0.000 0.339 46 I C 0.639 176.653 176.117 -0.171 0.000 1.505 46 I CA -0.602 60.618 61.300 -0.132 0.000 0.969 46 I CB -0.154 37.747 38.000 -0.164 0.000 1.636 46 I HN 0.095 nan 8.210 nan 0.000 0.523 47 G N 2.060 110.784 108.800 -0.127 0.000 2.332 47 G HA2 -0.218 3.554 3.960 -0.314 0.000 0.277 47 G HA3 -0.218 3.554 3.960 -0.314 0.000 0.277 47 G C -0.051 174.749 174.900 -0.166 0.000 0.884 47 G CA 0.910 45.936 45.100 -0.124 0.000 1.251 47 G HN 0.587 nan 8.290 nan 0.000 0.462 48 T N 0.774 115.229 114.554 -0.166 0.000 2.937 48 T HA 0.339 4.500 4.350 -0.314 0.000 0.297 48 T C -0.011 174.630 174.700 -0.099 0.000 0.991 48 T CA -0.738 61.248 62.100 -0.190 0.000 0.990 48 T CB 1.882 70.553 68.868 -0.328 0.000 0.991 48 T HN 0.421 nan 8.240 nan 0.000 0.440 49 E N 2.430 122.587 120.200 -0.072 0.000 2.529 49 E HA -0.057 4.105 4.350 -0.314 0.000 0.259 49 E C 0.195 176.799 176.600 0.006 0.000 0.966 49 E CA -0.084 56.299 56.400 -0.029 0.000 0.937 49 E CB 0.362 30.050 29.700 -0.021 0.000 0.923 49 E HN 0.369 nan 8.360 nan 0.000 0.468 50 N N 3.466 122.174 118.700 0.014 0.000 3.050 50 N HA -0.012 4.539 4.740 -0.314 0.000 0.289 50 N C -1.175 174.369 175.510 0.056 0.000 1.209 50 N CA -0.029 53.044 53.050 0.039 0.000 1.154 50 N CB -0.078 38.422 38.487 0.023 0.000 1.444 50 N HN 0.319 nan 8.380 nan 0.000 0.529 51 T N -1.845 112.755 114.554 0.077 0.000 2.925 51 T HA 0.231 4.393 4.350 -0.314 0.000 0.285 51 T C 1.117 175.888 174.700 0.118 0.000 1.021 51 T CA -0.838 61.312 62.100 0.083 0.000 1.042 51 T CB 1.892 70.803 68.868 0.072 0.000 1.037 51 T HN 0.381 nan 8.240 nan 0.000 0.481 52 E N 0.436 120.703 120.200 0.112 0.000 2.118 52 E HA -0.265 3.897 4.350 -0.314 0.000 0.195 52 E C 1.753 178.449 176.600 0.160 0.000 0.992 52 E CA 1.520 58.002 56.400 0.135 0.000 0.804 52 E CB -0.072 29.699 29.700 0.118 0.000 0.741 52 E HN 0.761 nan 8.360 nan 0.000 0.458 53 E N 0.877 121.164 120.200 0.145 0.000 2.106 53 E HA -0.181 3.981 4.350 -0.314 0.000 0.192 53 E C 1.679 178.426 176.600 0.245 0.000 0.984 53 E CA 1.582 58.082 56.400 0.167 0.000 0.806 53 E CB -0.285 29.486 29.700 0.120 0.000 0.750 53 E HN 0.274 nan 8.360 nan 0.000 0.458 54 N N 0.360 119.206 118.700 0.243 0.000 2.142 54 N HA -0.078 4.474 4.740 -0.314 0.000 0.186 54 N C 1.803 177.571 175.510 0.431 0.000 1.023 54 N CA 1.075 54.347 53.050 0.370 0.000 0.852 54 N CB -0.212 38.453 38.487 0.298 0.000 0.998 54 N HN 0.196 nan 8.380 nan 0.000 0.424 55 R N 0.686 121.371 120.500 0.308 0.000 2.081 55 R HA -0.009 4.142 4.340 -0.314 0.000 0.235 55 R C 2.230 178.683 176.300 0.255 0.000 1.131 55 R CA 0.776 57.042 56.100 0.276 0.000 0.960 55 R CB -0.211 30.215 30.300 0.210 0.000 0.856 55 R HN 0.212 nan 8.270 nan 0.000 0.436 56 R N 0.089 120.755 120.500 0.277 0.000 2.096 56 R HA -0.160 3.991 4.340 -0.314 0.000 0.235 56 R C 2.039 178.522 176.300 0.306 0.000 1.127 56 R CA 1.387 57.680 56.100 0.322 0.000 0.968 56 R CB -0.204 30.256 30.300 0.266 0.000 0.861 56 R HN 0.165 nan 8.270 nan 0.000 0.440 57 F N 0.035 120.075 119.950 0.151 0.000 2.128 57 F HA -0.210 4.146 4.527 -0.286 0.000 0.295 57 F C 2.070 177.796 175.800 -0.123 0.000 1.100 57 F CA 1.333 59.379 58.000 0.078 0.000 1.260 57 F CB -0.628 38.471 39.000 0.166 0.000 1.009 57 F HN 0.014 nan 8.300 nan 0.000 0.476 58 Y N 1.164 121.304 120.300 -0.267 0.000 2.207 58 Y HA -0.195 4.209 4.550 -0.243 0.000 0.287 58 Y C 2.405 177.980 175.900 -0.540 0.000 1.156 58 Y CA 1.723 59.393 58.100 -0.717 0.000 1.182 58 Y CB -0.581 37.532 38.460 -0.578 0.000 0.979 58 Y HN -0.080 nan 8.280 nan 0.000 0.521 59 R N 0.470 120.682 120.500 -0.481 0.000 2.066 59 R HA -0.144 4.008 4.340 -0.314 0.000 0.232 59 R C 2.479 178.328 176.300 -0.751 0.000 1.131 59 R CA 1.754 57.457 56.100 -0.662 0.000 0.955 59 R CB -0.982 29.008 30.300 -0.516 0.000 0.851 59 R HN 0.619 nan 8.270 nan 0.000 0.432 60 Q N 0.423 119.920 119.800 -0.506 0.000 2.135 60 Q HA -0.190 3.962 4.340 -0.314 0.000 0.204 60 Q C 1.998 177.733 176.000 -0.442 0.000 0.981 60 Q CA 1.785 57.407 55.803 -0.302 0.000 0.856 60 Q CB -0.287 28.469 28.738 0.030 0.000 0.902 60 Q HN 0.430 nan 8.270 nan 0.000 0.425 61 L N 0.243 121.080 121.223 -0.645 0.000 2.043 61 L HA -0.228 3.923 4.340 -0.314 0.000 0.212 61 L C 2.115 178.681 176.870 -0.506 0.000 1.075 61 L CA 1.398 55.858 54.840 -0.632 0.000 0.752 61 L CB -0.119 41.458 42.059 -0.804 0.000 0.891 61 L HN 0.337 nan 8.230 nan 0.000 0.432 62 L N -0.830 119.995 121.223 -0.663 0.000 2.068 62 L HA -0.141 4.011 4.340 -0.314 0.000 0.204 62 L C 2.357 178.947 176.870 -0.468 0.000 1.076 62 L CA 0.774 55.180 54.840 -0.724 0.000 0.753 62 L CB -0.446 41.029 42.059 -0.973 0.000 0.910 62 L HN 0.246 nan 8.230 nan 0.000 0.439 63 L N -0.425 120.535 121.223 -0.438 0.000 2.456 63 L HA -0.071 4.081 4.340 -0.314 0.000 0.224 63 L C 2.045 178.836 176.870 -0.131 0.000 1.148 63 L CA 1.292 55.967 54.840 -0.274 0.000 0.825 63 L CB -1.011 40.822 42.059 -0.378 0.000 0.937 63 L HN 0.433 nan 8.230 nan 0.000 0.450 64 T N -3.325 111.146 114.554 -0.137 0.000 3.092 64 T HA 0.449 4.610 4.350 -0.314 0.000 0.258 64 T C 0.813 175.495 174.700 -0.029 0.000 1.031 64 T CA 0.009 62.071 62.100 -0.062 0.000 0.925 64 T CB 0.099 68.928 68.868 -0.066 0.000 1.036 64 T HN 0.160 nan 8.240 nan 0.000 0.544 65 A N 2.868 125.689 122.820 0.003 0.000 2.547 65 A HA 0.392 4.523 4.320 -0.314 0.000 0.233 65 A C 0.631 178.238 177.584 0.039 0.000 1.067 65 A CA -0.170 51.904 52.037 0.060 0.000 0.763 65 A CB -0.356 18.774 19.000 0.215 0.000 1.007 65 A HN 0.764 nan 8.150 nan 0.000 0.506 66 D N 0.604 121.019 120.400 0.025 0.000 2.341 66 D HA -0.049 4.403 4.640 -0.314 0.000 0.235 66 D C 0.134 176.439 176.300 0.009 0.000 1.265 66 D CA 0.272 54.281 54.000 0.014 0.000 0.888 66 D CB 0.331 41.137 40.800 0.010 0.000 1.192 66 D HN 0.435 nan 8.370 nan 0.000 0.462 67 D N -0.310 120.094 120.400 0.007 0.000 2.403 67 D HA -0.093 4.359 4.640 -0.314 0.000 0.227 67 D C 1.726 178.023 176.300 -0.004 0.000 0.995 67 D CA 0.479 54.482 54.000 0.004 0.000 0.928 67 D CB -0.121 40.683 40.800 0.006 0.000 0.887 67 D HN 0.410 nan 8.370 nan 0.000 0.529 68 R N -0.033 120.459 120.500 -0.013 0.000 2.152 68 R HA -0.046 4.106 4.340 -0.314 0.000 0.232 68 R C 2.133 178.408 176.300 -0.041 0.000 1.117 68 R CA 0.287 56.373 56.100 -0.025 0.000 0.981 68 R CB -0.174 30.107 30.300 -0.032 0.000 0.870 68 R HN 0.039 nan 8.270 nan 0.000 0.451 69 V N 1.039 120.922 119.914 -0.052 0.000 3.129 69 V HA -0.121 3.810 4.120 -0.314 0.000 0.259 69 V C 0.964 177.048 176.094 -0.017 0.000 1.116 69 V CA 1.116 63.371 62.300 -0.074 0.000 1.127 69 V CB -0.299 31.461 31.823 -0.105 0.000 0.742 69 V HN 0.315 nan 8.190 nan 0.000 0.474 70 N N 1.653 120.352 118.700 -0.002 0.000 2.021 70 N HA -0.130 4.421 4.740 -0.314 0.000 0.198 70 N C -0.698 174.817 175.510 0.009 0.000 1.041 70 N CA 2.374 55.429 53.050 0.009 0.000 0.862 70 N CB -1.598 36.894 38.487 0.008 0.000 1.048 70 N HN 0.443 nan 8.380 nan 0.000 0.427 71 P HA 0.091 nan 4.420 nan 0.000 0.230 71 P C 0.490 177.800 177.300 0.018 0.000 1.158 71 P CA 0.829 63.934 63.100 0.009 0.000 0.769 71 P CB -0.035 31.670 31.700 0.008 0.000 0.807 72 C N -0.778 118.537 119.300 0.026 0.000 2.551 72 C HA 0.225 4.496 4.460 -0.314 0.000 0.277 72 C C 1.211 176.259 174.990 0.096 0.000 1.349 72 C CA -0.155 58.907 59.018 0.075 0.000 1.750 72 C CB -0.511 27.260 27.740 0.052 0.000 2.058 72 C HN 0.088 nan 8.230 nan 0.000 0.518 73 I N 2.126 122.725 120.570 0.048 0.000 2.359 73 I HA 0.281 4.263 4.170 -0.314 0.000 0.284 73 I C 1.221 177.328 176.117 -0.016 0.000 1.018 73 I CA 0.255 61.574 61.300 0.031 0.000 1.173 73 I CB 0.428 38.480 38.000 0.086 0.000 1.326 73 I HN 0.254 nan 8.210 nan 0.000 0.462 74 G N 4.372 113.122 108.800 -0.085 0.000 2.838 74 G HA2 0.405 4.176 3.960 -0.314 0.000 0.210 74 G HA3 0.405 4.176 3.960 -0.314 0.000 0.210 74 G C 0.586 175.453 174.900 -0.056 0.000 1.153 74 G CA 0.202 45.255 45.100 -0.080 0.000 0.778 74 G HN 0.741 nan 8.290 nan 0.000 0.539 75 G N -1.468 107.307 108.800 -0.042 0.000 2.667 75 G HA2 0.525 4.297 3.960 -0.314 0.000 0.294 75 G HA3 0.525 4.297 3.960 -0.314 0.000 0.294 75 G C -2.054 172.929 174.900 0.138 0.000 1.467 75 G CA -0.026 45.126 45.100 0.086 0.000 0.852 75 G HN 0.861 nan 8.290 nan 0.000 0.521 76 V N 1.489 121.542 119.914 0.232 0.000 2.733 76 V HA 0.743 4.675 4.120 -0.314 0.000 0.306 76 V C -0.917 175.230 176.094 0.089 0.000 1.084 76 V CA -0.968 61.410 62.300 0.131 0.000 0.905 76 V CB 1.316 33.151 31.823 0.020 0.000 1.010 76 V HN 0.758 nan 8.190 nan 0.000 0.424 77 I N 6.929 127.550 120.570 0.084 0.000 2.365 77 I HA 0.485 4.466 4.170 -0.314 0.000 0.291 77 I C -0.209 175.866 176.117 -0.070 0.000 1.004 77 I CA -0.325 60.955 61.300 -0.033 0.000 1.311 77 I CB 1.196 39.239 38.000 0.072 0.000 1.401 77 I HN 0.443 nan 8.210 nan 0.000 0.491 78 L N 5.004 126.148 121.223 -0.132 0.000 2.319 78 L HA 0.546 4.698 4.340 -0.314 0.000 0.267 78 L C -0.480 176.385 176.870 -0.007 0.000 1.011 78 L CA -0.769 54.023 54.840 -0.080 0.000 0.818 78 L CB 1.927 43.905 42.059 -0.134 0.000 1.316 78 L HN 0.411 nan 8.230 nan 0.000 0.432 79 F N -0.242 119.662 119.950 -0.076 0.000 2.370 79 F HA 0.237 4.566 4.527 -0.329 0.000 0.319 79 F C 1.480 177.298 175.800 0.029 0.000 1.129 79 F CA -0.005 57.986 58.000 -0.016 0.000 1.109 79 F CB 0.819 39.834 39.000 0.026 0.000 1.262 79 F HN 0.543 nan 8.300 nan 0.000 0.534 80 H N 1.514 120.038 119.070 -0.911 0.000 2.265 80 H HA -0.230 4.139 4.556 -0.311 0.000 0.293 80 H C 2.171 177.468 175.328 -0.051 0.000 1.089 80 H CA 2.705 58.492 56.048 -0.435 0.000 1.244 80 H CB -0.255 29.203 29.762 -0.506 0.000 1.355 80 H HN 0.802 nan 8.280 nan 0.000 0.485 81 E N -0.861 119.338 120.200 -0.001 0.000 2.048 81 E HA -0.255 3.906 4.350 -0.314 0.000 0.202 81 E C 2.045 178.747 176.600 0.170 0.000 1.021 81 E CA 2.447 58.962 56.400 0.193 0.000 0.825 81 E CB -0.289 29.639 29.700 0.380 0.000 0.756 81 E HN 0.624 nan 8.360 nan 0.000 0.454 82 T N 1.606 116.283 114.554 0.204 0.000 2.737 82 T HA -0.208 3.954 4.350 -0.314 0.000 0.269 82 T C 1.831 176.617 174.700 0.144 0.000 1.040 82 T CA 1.343 63.574 62.100 0.218 0.000 1.142 82 T CB -0.392 68.552 68.868 0.127 0.000 0.861 82 T HN 0.192 nan 8.240 nan 0.000 0.456 83 L N 0.021 121.189 121.223 -0.092 0.000 2.349 83 L HA -0.053 4.099 4.340 -0.314 0.000 0.220 83 L C 0.896 177.427 176.870 -0.564 0.000 1.130 83 L CA 1.537 56.169 54.840 -0.348 0.000 0.791 83 L CB -0.412 41.312 42.059 -0.559 0.000 0.918 83 L HN 0.305 nan 8.230 nan 0.000 0.444 84 Y N -1.502 118.761 120.300 -0.063 0.000 2.660 84 Y HA 0.362 4.732 4.550 -0.301 0.000 0.254 84 Y C 0.818 176.667 175.900 -0.085 0.000 1.176 84 Y CA -0.636 57.414 58.100 -0.084 0.000 1.195 84 Y CB 0.006 38.385 38.460 -0.135 0.000 1.190 84 Y HN 0.198 nan 8.280 nan 0.000 0.535 85 Q N 0.759 120.557 119.800 -0.004 0.000 2.180 85 Q HA 0.503 4.654 4.340 -0.314 0.000 0.241 85 Q C -0.497 175.113 176.000 -0.651 0.000 0.970 85 Q CA -0.827 54.856 55.803 -0.201 0.000 0.919 85 Q CB 1.603 30.323 28.738 -0.031 0.000 1.222 85 Q HN 0.127 nan 8.270 nan 0.000 0.482 86 K N -0.151 119.796 120.400 -0.754 0.000 2.395 86 K HA 0.702 4.833 4.320 -0.314 0.000 0.247 86 K C -1.115 175.012 176.600 -0.787 0.000 0.973 86 K CA -0.865 54.974 56.287 -0.747 0.000 0.828 86 K CB 1.797 34.108 32.500 -0.316 0.000 1.272 86 K HN 0.608 nan 8.250 nan 0.000 0.439 87 A N 0.714 123.245 122.820 -0.483 0.000 2.296 87 A HA 0.104 4.235 4.320 -0.314 0.000 0.264 87 A C 0.474 178.010 177.584 -0.079 0.000 1.097 87 A CA -0.189 51.763 52.037 -0.141 0.000 0.811 87 A CB 0.029 19.043 19.000 0.023 0.000 1.072 87 A HN 0.820 nan 8.150 nan 0.000 0.495 88 D N 0.490 120.891 120.400 0.002 0.000 2.203 88 D HA -0.158 4.293 4.640 -0.314 0.000 0.199 88 D C 0.863 177.165 176.300 0.003 0.000 0.997 88 D CA 1.877 55.890 54.000 0.022 0.000 0.863 88 D CB -0.099 40.736 40.800 0.059 0.000 0.928 88 D HN 0.738 nan 8.370 nan 0.000 0.458 89 D N -0.958 119.439 120.400 -0.005 0.000 2.325 89 D HA 0.110 4.561 4.640 -0.314 0.000 0.234 89 D C 1.309 177.594 176.300 -0.024 0.000 1.122 89 D CA 0.546 54.541 54.000 -0.007 0.000 0.850 89 D CB -0.058 40.742 40.800 0.001 0.000 0.921 89 D HN 0.204 nan 8.370 nan 0.000 0.513 90 G N 1.583 110.355 108.800 -0.046 0.000 2.175 90 G HA2 -0.361 3.411 3.960 -0.314 0.000 0.265 90 G HA3 -0.361 3.411 3.960 -0.314 0.000 0.265 90 G C 0.329 175.185 174.900 -0.073 0.000 0.979 90 G CA -0.110 44.954 45.100 -0.060 0.000 0.663 90 G HN 0.424 nan 8.290 nan 0.000 0.533 91 R N 0.958 121.413 120.500 -0.074 0.000 2.267 91 R HA 0.377 4.529 4.340 -0.314 0.000 0.319 91 R C -2.288 173.943 176.300 -0.115 0.000 1.067 91 R CA -1.765 54.298 56.100 -0.062 0.000 0.936 91 R CB 0.694 30.980 30.300 -0.024 0.000 1.006 91 R HN 0.071 nan 8.270 nan 0.000 0.452 92 P HA -0.068 nan 4.420 nan 0.000 0.265 92 P C 0.230 177.506 177.300 -0.041 0.000 1.193 92 P CA 0.095 63.121 63.100 -0.122 0.000 0.765 92 P CB 0.340 32.001 31.700 -0.065 0.000 0.823 93 F N 4.399 124.305 119.950 -0.073 0.000 2.120 93 F HA -0.132 4.303 4.527 -0.154 0.000 0.300 93 F C -0.451 175.292 175.800 -0.095 0.000 1.095 93 F CA 1.710 59.657 58.000 -0.089 0.000 1.249 93 F CB -2.756 36.181 39.000 -0.105 0.000 0.995 93 F HN 0.421 nan 8.300 nan 0.000 0.480 94 P HA -0.200 nan 4.420 nan 0.000 0.219 94 P C 1.667 178.973 177.300 0.011 0.000 1.146 94 P CA 1.588 64.686 63.100 -0.003 0.000 0.808 94 P CB -0.164 31.498 31.700 -0.064 0.000 0.779 95 Q N -0.668 119.145 119.800 0.021 0.000 2.123 95 Q HA -0.080 4.072 4.340 -0.314 0.000 0.199 95 Q C 1.953 177.971 176.000 0.031 0.000 0.966 95 Q CA 1.034 56.848 55.803 0.018 0.000 0.845 95 Q CB -0.312 28.430 28.738 0.007 0.000 0.907 95 Q HN 0.039 nan 8.270 nan 0.000 0.439 96 V N 0.928 120.878 119.914 0.061 0.000 2.233 96 V HA -0.314 3.618 4.120 -0.314 0.000 0.247 96 V C 2.198 178.312 176.094 0.033 0.000 1.050 96 V CA 1.810 64.147 62.300 0.062 0.000 1.010 96 V CB -0.511 31.386 31.823 0.123 0.000 0.637 96 V HN 0.354 nan 8.190 nan 0.000 0.444 97 I N -0.210 120.373 120.570 0.023 0.000 2.091 97 I HA -0.346 3.636 4.170 -0.314 0.000 0.239 97 I C 2.599 178.725 176.117 0.016 0.000 1.061 97 I CA 2.259 63.562 61.300 0.005 0.000 1.317 97 I CB -0.466 37.527 38.000 -0.011 0.000 1.031 97 I HN 0.244 nan 8.210 nan 0.000 0.401 98 K N 0.708 121.118 120.400 0.017 0.000 2.044 98 K HA -0.247 3.885 4.320 -0.314 0.000 0.210 98 K C 2.264 178.875 176.600 0.018 0.000 1.049 98 K CA 2.065 58.363 56.287 0.019 0.000 0.927 98 K CB -0.182 32.327 32.500 0.015 0.000 0.713 98 K HN 0.452 nan 8.250 nan 0.000 0.443 99 S N 0.247 115.958 115.700 0.017 0.000 2.440 99 S HA -0.133 4.149 4.470 -0.314 0.000 0.238 99 S C 1.398 176.007 174.600 0.016 0.000 1.010 99 S CA 1.170 59.379 58.200 0.016 0.000 0.972 99 S CB -0.121 63.089 63.200 0.016 0.000 0.774 99 S HN 0.283 nan 8.310 nan 0.000 0.501 100 K N 0.553 120.963 120.400 0.017 0.000 2.410 100 K HA 0.350 4.481 4.320 -0.314 0.000 0.200 100 K C 1.082 177.692 176.600 0.017 0.000 1.023 100 K CA 0.346 56.643 56.287 0.017 0.000 1.149 100 K CB 0.051 32.563 32.500 0.020 0.000 0.859 100 K HN 0.506 nan 8.250 nan 0.000 0.514 101 G N 0.589 109.400 108.800 0.017 0.000 2.143 101 G HA2 -0.234 3.538 3.960 -0.314 0.000 0.249 101 G HA3 -0.234 3.538 3.960 -0.314 0.000 0.249 101 G C 0.285 175.196 174.900 0.020 0.000 0.981 101 G CA -0.143 44.967 45.100 0.017 0.000 0.665 101 G HN 0.478 nan 8.290 nan 0.000 0.528 102 G N -1.102 107.713 108.800 0.026 0.000 2.412 102 G HA2 0.681 4.453 3.960 -0.314 0.000 0.318 102 G HA3 0.681 4.453 3.960 -0.314 0.000 0.318 102 G C -0.134 174.800 174.900 0.057 0.000 1.146 102 G CA -0.090 45.032 45.100 0.037 0.000 0.882 102 G HN 0.860 nan 8.290 nan 0.000 0.501 103 V N 0.901 120.875 119.914 0.100 0.000 2.481 103 V HA 0.285 4.216 4.120 -0.314 0.000 0.286 103 V C 0.255 176.477 176.094 0.214 0.000 1.042 103 V CA -0.609 61.789 62.300 0.164 0.000 0.928 103 V CB 1.587 33.541 31.823 0.219 0.000 0.986 103 V HN 0.484 nan 8.190 nan 0.000 0.462 104 V N 3.875 123.830 119.914 0.069 0.000 2.432 104 V HA 0.670 4.601 4.120 -0.314 0.000 0.275 104 V C 0.785 176.581 176.094 -0.497 0.000 1.043 104 V CA -0.020 62.208 62.300 -0.119 0.000 0.925 104 V CB 1.083 32.832 31.823 -0.124 0.000 0.985 104 V HN 1.002 nan 8.190 nan 0.000 0.466 105 G N 3.566 111.812 108.800 -0.923 0.000 2.473 105 G HA2 0.746 4.518 3.960 -0.314 0.000 0.321 105 G HA3 0.746 4.518 3.960 -0.314 0.000 0.321 105 G C -1.511 172.926 174.900 -0.771 0.000 1.200 105 G CA -0.571 43.482 45.100 -1.745 0.000 0.963 105 G HN 0.627 nan 8.290 nan 0.000 0.483 106 I N -0.203 120.001 120.570 -0.610 0.000 2.534 106 I HA 0.426 4.408 4.170 -0.314 0.000 0.288 106 I C -0.242 175.710 176.117 -0.276 0.000 1.077 106 I CA -1.043 59.984 61.300 -0.455 0.000 1.051 106 I CB 2.026 39.598 38.000 -0.713 0.000 1.234 106 I HN 0.376 nan 8.210 nan 0.000 0.425 107 K N 6.005 126.304 120.400 -0.168 0.000 2.379 107 K HA 0.305 4.436 4.320 -0.314 0.000 0.284 107 K C 0.524 177.082 176.600 -0.070 0.000 1.044 107 K CA 0.131 56.389 56.287 -0.048 0.000 0.974 107 K CB 0.836 33.365 32.500 0.048 0.000 0.962 107 K HN 0.637 nan 8.250 nan 0.000 0.474 108 V N 0.157 120.084 119.914 0.021 0.000 3.605 108 V HA 0.077 4.009 4.120 -0.314 0.000 0.284 108 V C 0.221 176.325 176.094 0.017 0.000 1.386 108 V CA -0.011 62.354 62.300 0.108 0.000 1.053 108 V CB -0.424 31.586 31.823 0.312 0.000 0.857 108 V HN 0.805 nan 8.190 nan 0.000 0.436 109 D N 0.645 120.895 120.400 -0.249 0.000 2.358 109 D HA 0.236 4.687 4.640 -0.314 0.000 0.244 109 D C 0.240 176.281 176.300 -0.433 0.000 1.163 109 D CA -0.365 53.166 54.000 -0.781 0.000 0.945 109 D CB 0.887 40.794 40.800 -1.490 0.000 1.152 109 D HN 0.209 nan 8.370 nan 0.000 0.451 110 K N 0.757 120.886 120.400 -0.451 0.000 2.832 110 K HA 0.428 4.560 4.320 -0.314 0.000 0.211 110 K C 0.095 176.578 176.600 -0.196 0.000 1.112 110 K CA -0.304 55.853 56.287 -0.216 0.000 1.108 110 K CB 0.528 32.950 32.500 -0.131 0.000 0.899 110 K HN 0.739 nan 8.250 nan 0.000 0.464 111 G N 0.735 109.380 108.800 -0.258 0.000 2.781 111 G HA2 -0.234 3.537 3.960 -0.314 0.000 0.683 111 G HA3 -0.234 3.537 3.960 -0.314 0.000 0.683 111 G C -0.255 174.540 174.900 -0.175 0.000 1.390 111 G CA -0.542 44.448 45.100 -0.183 0.000 0.850 111 G HN 0.222 nan 8.290 nan 0.000 0.557 112 V N -1.509 118.336 119.914 -0.115 0.000 2.834 112 V HA 0.852 4.784 4.120 -0.314 0.000 0.301 112 V C 0.975 177.044 176.094 -0.041 0.000 1.066 112 V CA 0.080 62.337 62.300 -0.072 0.000 1.052 112 V CB 1.229 33.025 31.823 -0.045 0.000 1.021 112 V HN 2.141 nan 8.190 nan 0.000 0.480 113 V N 0.158 120.062 119.914 -0.018 0.000 2.876 113 V HA 0.709 4.641 4.120 -0.314 0.000 0.312 113 V C -2.640 173.458 176.094 0.006 0.000 1.085 113 V CA -2.425 59.872 62.300 -0.005 0.000 0.945 113 V CB 1.652 33.477 31.823 0.003 0.000 1.017 113 V HN 0.863 nan 8.190 nan 0.000 0.428 114 P HA 0.203 nan 4.420 nan 0.000 0.268 114 P C -0.940 176.370 177.300 0.017 0.000 1.204 114 P CA -0.089 63.018 63.100 0.012 0.000 0.768 114 P CB 1.031 32.737 31.700 0.010 0.000 0.842 115 L N 3.390 124.625 121.223 0.020 0.000 2.261 115 L HA 0.396 4.548 4.340 -0.314 0.000 0.289 115 L C 0.666 177.548 176.870 0.020 0.000 1.059 115 L CA -0.704 54.150 54.840 0.023 0.000 0.816 115 L CB 0.006 42.081 42.059 0.027 0.000 1.191 115 L HN 0.441 nan 8.230 nan 0.000 0.431 116 A N 3.319 126.150 122.820 0.018 0.000 2.498 116 A HA 0.483 4.614 4.320 -0.314 0.000 0.239 116 A C 1.287 178.879 177.584 0.014 0.000 1.068 116 A CA 0.498 52.544 52.037 0.015 0.000 0.766 116 A CB -0.255 18.753 19.000 0.014 0.000 1.003 116 A HN 1.477 nan 8.150 nan 0.000 0.497 117 G N 1.130 109.936 108.800 0.011 0.000 2.159 117 G HA2 -0.144 3.627 3.960 -0.314 0.000 0.256 117 G HA3 -0.144 3.627 3.960 -0.314 0.000 0.256 117 G C 0.492 175.398 174.900 0.009 0.000 0.977 117 G CA 1.304 46.408 45.100 0.008 0.000 0.652 117 G HN 2.203 nan 8.290 nan 0.000 0.531 118 T N -2.577 111.987 114.554 0.016 0.000 2.938 118 T HA 0.617 4.779 4.350 -0.314 0.000 0.285 118 T C 0.005 174.723 174.700 0.030 0.000 1.028 118 T CA -0.182 61.932 62.100 0.024 0.000 1.005 118 T CB 1.925 70.811 68.868 0.029 0.000 1.157 118 T HN 0.268 nan 8.240 nan 0.000 0.550 119 N N 0.174 118.901 118.700 0.045 0.000 3.034 119 N HA 0.326 4.877 4.740 -0.314 0.000 0.265 119 N C 1.253 176.790 175.510 0.046 0.000 1.166 119 N CA 0.569 53.652 53.050 0.054 0.000 1.081 119 N CB -0.962 37.580 38.487 0.092 0.000 1.378 119 N HN 1.217 nan 8.380 nan 0.000 0.520 120 G N 1.179 110.000 108.800 0.034 0.000 2.168 120 G HA2 -0.275 3.497 3.960 -0.314 0.000 0.257 120 G HA3 -0.275 3.497 3.960 -0.314 0.000 0.257 120 G C -0.049 174.867 174.900 0.028 0.000 0.997 120 G CA 0.292 45.408 45.100 0.028 0.000 0.708 120 G HN 0.592 nan 8.290 nan 0.000 0.520 121 E N 0.052 120.271 120.200 0.030 0.000 2.314 121 E HA 0.621 4.782 4.350 -0.314 0.000 0.262 121 E C 0.777 177.392 176.600 0.025 0.000 1.093 121 E CA 0.282 56.700 56.400 0.030 0.000 0.908 121 E CB 1.061 30.782 29.700 0.035 0.000 1.091 121 E HN 0.492 nan 8.360 nan 0.000 0.425 122 T N -2.019 112.550 114.554 0.025 0.000 2.778 122 T HA 0.577 4.739 4.350 -0.314 0.000 0.293 122 T C -0.350 174.369 174.700 0.032 0.000 1.144 122 T CA -0.752 61.362 62.100 0.023 0.000 1.010 122 T CB 1.986 70.861 68.868 0.013 0.000 1.325 122 T HN 0.420 nan 8.240 nan 0.000 0.515 123 T N -0.215 114.360 114.554 0.036 0.000 2.754 123 T HA 0.758 4.919 4.350 -0.314 0.000 0.296 123 T C -1.213 173.519 174.700 0.053 0.000 1.205 123 T CA -0.006 62.131 62.100 0.062 0.000 1.009 123 T CB 1.577 70.489 68.868 0.073 0.000 1.368 123 T HN 1.348 nan 8.240 nan 0.000 0.509 124 T N 0.345 114.962 114.554 0.105 0.000 2.907 124 T HA 0.734 4.896 4.350 -0.314 0.000 0.292 124 T C -0.703 174.046 174.700 0.082 0.000 1.043 124 T CA -0.633 61.467 62.100 -0.000 0.000 1.003 124 T CB 1.766 70.517 68.868 -0.196 0.000 1.084 124 T HN 0.820 nan 8.240 nan 0.000 0.483 125 Q N 1.258 121.006 119.800 -0.087 0.000 2.252 125 Q HA 0.781 4.933 4.340 -0.314 0.000 0.256 125 Q C 0.677 176.561 176.000 -0.192 0.000 1.020 125 Q CA -0.929 54.878 55.803 0.006 0.000 0.913 125 Q CB 1.371 30.112 28.738 0.004 0.000 1.286 125 Q HN 1.295 nan 8.270 nan 0.000 0.480 126 G N -0.652 108.192 108.800 0.073 0.000 2.321 126 G HA2 -0.153 3.618 3.960 -0.314 0.000 0.174 126 G HA3 -0.153 3.618 3.960 -0.314 0.000 0.174 126 G C 0.339 175.473 174.900 0.390 0.000 1.008 126 G CA -0.090 45.054 45.100 0.074 0.000 0.739 126 G HN 0.468 nan 8.290 nan 0.000 0.502 127 L N 0.663 122.143 121.223 0.430 0.000 2.313 127 L HA 0.173 4.324 4.340 -0.314 0.000 0.214 127 L C 0.465 177.440 176.870 0.175 0.000 1.119 127 L CA 0.345 55.366 54.840 0.301 0.000 0.809 127 L CB -0.212 41.971 42.059 0.207 0.000 0.933 127 L HN 0.071 nan 8.230 nan 0.000 0.449 128 D N 1.184 121.666 120.400 0.137 0.000 2.401 128 D HA 0.203 4.655 4.640 -0.314 0.000 0.254 128 D C 1.207 177.550 176.300 0.071 0.000 1.192 128 D CA 1.042 55.093 54.000 0.084 0.000 0.885 128 D CB 0.841 41.677 40.800 0.061 0.000 1.147 128 D HN 0.277 nan 8.370 nan 0.000 0.478 129 G N 2.201 111.034 108.800 0.055 0.000 2.187 129 G HA2 -0.342 3.430 3.960 -0.314 0.000 0.261 129 G HA3 -0.342 3.430 3.960 -0.314 0.000 0.261 129 G C 0.999 175.931 174.900 0.054 0.000 1.000 129 G CA 0.529 45.651 45.100 0.037 0.000 0.718 129 G HN 0.512 nan 8.290 nan 0.000 0.519 130 L N 0.841 122.123 121.223 0.097 0.000 2.083 130 L HA 0.125 4.277 4.340 -0.314 0.000 0.209 130 L C 2.719 179.654 176.870 0.110 0.000 1.083 130 L CA 2.959 57.886 54.840 0.144 0.000 0.752 130 L CB -0.764 41.422 42.059 0.211 0.000 0.899 130 L HN 0.371 nan 8.230 nan 0.000 0.433 131 S N -0.433 115.311 115.700 0.073 0.000 2.354 131 S HA -0.202 4.079 4.470 -0.314 0.000 0.219 131 S C 1.889 176.508 174.600 0.031 0.000 1.035 131 S CA 1.573 59.803 58.200 0.050 0.000 1.037 131 S CB -0.381 62.839 63.200 0.032 0.000 0.956 131 S HN 0.687 nan 8.310 nan 0.000 0.428 132 E N 1.230 121.436 120.200 0.010 0.000 2.160 132 E HA -0.163 3.998 4.350 -0.314 0.000 0.195 132 E C 2.183 178.749 176.600 -0.058 0.000 0.991 132 E CA 0.837 57.226 56.400 -0.019 0.000 0.810 132 E CB -0.520 29.164 29.700 -0.026 0.000 0.742 132 E HN 0.542 nan 8.360 nan 0.000 0.466 133 R N 0.193 120.657 120.500 -0.059 0.000 2.075 133 R HA -0.019 4.133 4.340 -0.314 0.000 0.232 133 R C 2.541 178.747 176.300 -0.158 0.000 1.126 133 R CA 1.502 57.491 56.100 -0.185 0.000 0.963 133 R CB -0.430 29.837 30.300 -0.055 0.000 0.858 133 R HN 0.194 nan 8.270 nan 0.000 0.435 134 C N -0.121 119.229 119.300 0.083 0.000 2.440 134 C HA -0.011 4.261 4.460 -0.314 0.000 0.278 134 C C 2.852 177.907 174.990 0.107 0.000 1.295 134 C CA 0.684 59.816 59.018 0.190 0.000 1.738 134 C CB -0.787 27.049 27.740 0.159 0.000 1.987 134 C HN 0.591 nan 8.230 nan 0.000 0.492 135 A N -0.277 122.566 122.820 0.038 0.000 1.933 135 A HA -0.228 3.904 4.320 -0.314 0.000 0.218 135 A C 2.063 179.656 177.584 0.015 0.000 1.175 135 A CA 2.059 54.111 52.037 0.026 0.000 0.628 135 A CB -0.546 18.458 19.000 0.007 0.000 0.814 135 A HN 0.579 nan 8.150 nan 0.000 0.444 136 Q N -1.100 118.674 119.800 -0.043 0.000 2.020 136 Q HA -0.125 4.027 4.340 -0.314 0.000 0.198 136 Q C 1.761 177.782 176.000 0.036 0.000 0.974 136 Q CA 1.860 57.630 55.803 -0.054 0.000 0.829 136 Q CB -0.623 28.011 28.738 -0.173 0.000 0.894 136 Q HN 0.647 nan 8.270 nan 0.000 0.433 137 Y N 0.640 120.994 120.300 0.090 0.000 2.193 137 Y HA -0.203 4.165 4.550 -0.305 0.000 0.285 137 Y C 2.212 178.117 175.900 0.008 0.000 1.166 137 Y CA 1.630 59.761 58.100 0.051 0.000 1.181 137 Y CB -0.651 37.832 38.460 0.039 0.000 0.976 137 Y HN 0.137 nan 8.280 nan 0.000 0.520 138 K N 0.866 121.373 120.400 0.179 0.000 2.057 138 K HA -0.158 3.974 4.320 -0.314 0.000 0.207 138 K C 1.909 178.551 176.600 0.071 0.000 1.049 138 K CA 1.640 57.988 56.287 0.100 0.000 0.931 138 K CB -0.232 32.317 32.500 0.081 0.000 0.714 138 K HN 0.157 nan 8.250 nan 0.000 0.440 139 K N 0.001 120.443 120.400 0.069 0.000 2.148 139 K HA -0.083 4.048 4.320 -0.314 0.000 0.204 139 K C 0.419 177.052 176.600 0.056 0.000 1.050 139 K CA 1.402 57.721 56.287 0.053 0.000 0.942 139 K CB 0.037 32.565 32.500 0.047 0.000 0.724 139 K HN 0.196 nan 8.250 nan 0.000 0.446 140 D N -0.720 119.726 120.400 0.077 0.000 2.325 140 D HA 0.085 4.537 4.640 -0.314 0.000 0.234 140 D C 0.748 177.037 176.300 -0.018 0.000 1.122 140 D CA 0.473 54.502 54.000 0.049 0.000 0.850 140 D CB 0.702 41.560 40.800 0.097 0.000 0.921 140 D HN 0.398 nan 8.370 nan 0.000 0.513 141 G N -0.078 108.723 108.800 0.001 0.000 2.176 141 G HA2 -0.166 3.605 3.960 -0.314 0.000 0.232 141 G HA3 -0.166 3.605 3.960 -0.314 0.000 0.232 141 G C 0.507 175.383 174.900 -0.040 0.000 0.986 141 G CA -0.037 45.050 45.100 -0.022 0.000 0.643 141 G HN 0.595 nan 8.290 nan 0.000 0.522 142 A N -0.066 122.730 122.820 -0.040 0.000 2.327 142 A HA 0.680 4.811 4.320 -0.314 0.000 0.283 142 A C 0.687 178.254 177.584 -0.029 0.000 1.127 142 A CA 0.447 52.426 52.037 -0.097 0.000 0.810 142 A CB 0.635 19.551 19.000 -0.141 0.000 1.066 142 A HN 0.101 nan 8.150 nan 0.000 0.492 143 D N -0.151 120.232 120.400 -0.029 0.000 2.498 143 D HA 0.211 4.663 4.640 -0.314 0.000 0.223 143 D C -0.506 175.906 176.300 0.186 0.000 1.125 143 D CA 0.819 54.873 54.000 0.090 0.000 0.835 143 D CB 0.497 41.377 40.800 0.134 0.000 1.086 143 D HN 0.532 nan 8.370 nan 0.000 0.510 144 F N 0.062 120.018 119.950 0.010 0.000 2.645 144 F HA 0.792 5.120 4.527 -0.331 0.000 0.310 144 F C -1.412 174.407 175.800 0.032 0.000 1.102 144 F CA -1.500 56.509 58.000 0.016 0.000 0.952 144 F CB 1.157 40.157 39.000 -0.001 0.000 1.326 144 F HN -0.187 nan 8.300 nan 0.000 0.456 145 A N 1.219 124.192 122.820 0.256 0.000 2.387 145 A HA 1.006 5.138 4.320 -0.314 0.000 0.303 145 A C -1.373 176.433 177.584 0.370 0.000 1.145 145 A CA -0.588 51.566 52.037 0.195 0.000 0.801 145 A CB 1.228 20.408 19.000 0.300 0.000 1.342 145 A HN 1.856 nan 8.150 nan 0.000 0.440 146 A N 0.157 123.134 122.820 0.261 0.000 2.393 146 A HA 0.706 4.837 4.320 -0.314 0.000 0.306 146 A C -1.442 176.207 177.584 0.108 0.000 1.050 146 A CA -0.274 51.899 52.037 0.226 0.000 0.724 146 A CB 1.073 20.159 19.000 0.144 0.000 1.248 146 A HN 1.432 nan 8.150 nan 0.000 0.424 147 W N 4.063 125.201 121.300 -0.271 0.000 3.036 147 W HA 0.465 4.935 4.660 -0.317 0.000 0.337 147 W C -1.285 175.062 176.519 -0.287 0.000 1.055 147 W CA -0.463 56.571 57.345 -0.519 0.000 1.248 147 W CB 1.264 29.828 29.460 -1.493 0.000 1.335 147 W HN 0.850 nan 8.180 nan 0.000 0.446 148 R N 5.025 125.441 120.500 -0.139 0.000 2.294 148 R HA 0.632 4.783 4.340 -0.314 0.000 0.319 148 R C -1.223 175.062 176.300 -0.024 0.000 0.984 148 R CA 0.038 56.120 56.100 -0.030 0.000 0.861 148 R CB 0.982 31.250 30.300 -0.053 0.000 1.104 148 R HN 0.421 nan 8.270 nan 0.000 0.451 149 C N 4.402 123.754 119.300 0.087 0.000 2.382 149 C HA 0.549 4.820 4.460 -0.314 0.000 0.327 149 C C -0.513 174.501 174.990 0.041 0.000 1.250 149 C CA -0.570 58.502 59.018 0.089 0.000 1.707 149 C CB 1.468 29.292 27.740 0.139 0.000 2.272 149 C HN 0.578 nan 8.230 nan 0.000 0.506 150 V N 5.403 125.333 119.914 0.025 0.000 2.459 150 V HA 0.606 4.537 4.120 -0.314 0.000 0.295 150 V C -0.547 175.561 176.094 0.022 0.000 1.029 150 V CA -0.461 61.850 62.300 0.019 0.000 0.874 150 V CB 1.423 33.250 31.823 0.008 0.000 0.985 150 V HN 0.552 nan 8.190 nan 0.000 0.438 151 L N 4.543 125.778 121.223 0.021 0.000 2.354 151 L HA 0.759 4.910 4.340 -0.314 0.000 0.264 151 L C -0.340 176.542 176.870 0.019 0.000 1.008 151 L CA -0.683 54.169 54.840 0.020 0.000 0.819 151 L CB 2.182 44.250 42.059 0.015 0.000 1.339 151 L HN 0.871 nan 8.230 nan 0.000 0.420 152 K N 1.318 121.732 120.400 0.024 0.000 2.502 152 K HA 0.694 4.826 4.320 -0.314 0.000 0.257 152 K C -1.449 175.171 176.600 0.034 0.000 0.938 152 K CA -0.663 55.642 56.287 0.031 0.000 0.819 152 K CB 1.991 34.512 32.500 0.035 0.000 1.333 152 K HN 0.413 nan 8.250 nan 0.000 0.434 153 I N 2.252 122.852 120.570 0.050 0.000 2.342 153 I HA 0.479 4.460 4.170 -0.314 0.000 0.291 153 I C 0.380 176.551 176.117 0.091 0.000 1.010 153 I CA -0.071 61.255 61.300 0.043 0.000 1.308 153 I CB 1.335 39.298 38.000 -0.063 0.000 1.400 153 I HN 0.975 nan 8.210 nan 0.000 0.488 154 G N 3.943 112.769 108.800 0.044 0.000 2.634 154 G HA2 0.307 4.078 3.960 -0.314 0.000 0.309 154 G HA3 0.307 4.078 3.960 -0.314 0.000 0.309 154 G C 0.102 174.969 174.900 -0.055 0.000 1.299 154 G CA -0.287 44.822 45.100 0.016 0.000 0.798 154 G HN 0.506 nan 8.290 nan 0.000 0.490 155 E N 0.294 120.410 120.200 -0.140 0.000 2.055 155 E HA -0.185 3.976 4.350 -0.314 0.000 0.209 155 E C 1.058 177.368 176.600 -0.484 0.000 1.036 155 E CA 2.487 58.658 56.400 -0.381 0.000 0.849 155 E CB -0.612 28.745 29.700 -0.572 0.000 0.767 155 E HN 0.658 nan 8.360 nan 0.000 0.461 156 H N -0.622 118.463 119.070 0.025 0.000 2.475 156 H HA 0.465 4.833 4.556 -0.314 0.000 0.276 156 H C -0.648 174.696 175.328 0.027 0.000 1.126 156 H CA 0.154 56.217 56.048 0.025 0.000 1.023 156 H CB 0.348 30.123 29.762 0.021 0.000 1.669 156 H HN 0.278 nan 8.280 nan 0.000 0.573 157 T N -2.059 112.542 114.554 0.079 0.000 2.900 157 T HA 0.445 4.606 4.350 -0.314 0.000 0.295 157 T C -3.153 171.573 174.700 0.044 0.000 1.044 157 T CA -2.757 59.383 62.100 0.066 0.000 0.995 157 T CB 2.749 71.652 68.868 0.059 0.000 1.072 157 T HN -0.208 nan 8.240 nan 0.000 0.473 158 P HA 0.259 nan 4.420 nan 0.000 0.276 158 P C 0.187 177.519 177.300 0.054 0.000 1.235 158 P CA -0.277 62.848 63.100 0.043 0.000 0.772 158 P CB 0.581 32.298 31.700 0.028 0.000 0.871 159 S N 2.327 118.062 115.700 0.057 0.000 2.614 159 S HA 0.377 4.658 4.470 -0.314 0.000 0.265 159 S C 1.537 176.163 174.600 0.044 0.000 1.303 159 S CA 0.031 58.266 58.200 0.059 0.000 1.000 159 S CB 0.534 63.767 63.200 0.055 0.000 0.935 159 S HN 0.430 nan 8.310 nan 0.000 0.551 160 A N 1.159 124.003 122.820 0.041 0.000 1.978 160 A HA -0.011 4.120 4.320 -0.314 0.000 0.220 160 A C 2.064 179.664 177.584 0.027 0.000 1.170 160 A CA 1.302 53.358 52.037 0.032 0.000 0.636 160 A CB -0.936 18.082 19.000 0.030 0.000 0.810 160 A HN 0.871 nan 8.150 nan 0.000 0.448 161 L N -0.855 120.385 121.223 0.028 0.000 2.005 161 L HA -0.149 4.002 4.340 -0.314 0.000 0.207 161 L C 2.933 179.820 176.870 0.028 0.000 1.072 161 L CA 1.596 56.452 54.840 0.026 0.000 0.744 161 L CB -0.702 41.372 42.059 0.025 0.000 0.895 161 L HN 0.437 nan 8.230 nan 0.000 0.433 162 A N 0.467 123.305 122.820 0.030 0.000 1.873 162 A HA -0.268 3.864 4.320 -0.314 0.000 0.218 162 A C 2.085 179.684 177.584 0.026 0.000 1.193 162 A CA 2.114 54.170 52.037 0.031 0.000 0.629 162 A CB -0.831 18.189 19.000 0.033 0.000 0.826 162 A HN 0.493 nan 8.150 nan 0.000 0.447 163 I N -0.887 119.696 120.570 0.022 0.000 2.179 163 I HA -0.291 3.690 4.170 -0.314 0.000 0.242 163 I C 2.765 178.887 176.117 0.009 0.000 1.088 163 I CA 1.892 63.199 61.300 0.012 0.000 1.357 163 I CB -0.276 37.729 38.000 0.009 0.000 1.051 163 I HN 0.514 nan 8.210 nan 0.000 0.409 164 M N 0.642 120.251 119.600 0.015 0.000 2.099 164 M HA -0.237 4.054 4.480 -0.314 0.000 0.262 164 M C 2.259 178.570 176.300 0.019 0.000 1.067 164 M CA 2.080 57.390 55.300 0.016 0.000 1.124 164 M CB -0.160 32.452 32.600 0.020 0.000 1.353 164 M HN 0.137 nan 8.290 nan 0.000 0.410 165 E N 0.799 121.014 120.200 0.025 0.000 2.028 165 E HA -0.174 3.987 4.350 -0.314 0.000 0.191 165 E C 1.419 178.037 176.600 0.029 0.000 0.988 165 E CA 2.301 58.720 56.400 0.032 0.000 0.799 165 E CB -0.652 29.072 29.700 0.039 0.000 0.755 165 E HN 0.672 nan 8.360 nan 0.000 0.447 166 N N -0.335 118.384 118.700 0.031 0.000 2.166 166 N HA -0.157 4.394 4.740 -0.314 0.000 0.186 166 N C 1.698 177.206 175.510 -0.004 0.000 1.019 166 N CA 0.907 53.980 53.050 0.039 0.000 0.856 166 N CB -0.173 38.338 38.487 0.041 0.000 0.993 166 N HN 0.308 nan 8.380 nan 0.000 0.426 167 A N 1.124 123.930 122.820 -0.024 0.000 1.930 167 A HA -0.142 3.990 4.320 -0.314 0.000 0.217 167 A C 1.978 179.504 177.584 -0.097 0.000 1.175 167 A CA 1.375 53.374 52.037 -0.064 0.000 0.627 167 A CB -0.558 18.413 19.000 -0.047 0.000 0.815 167 A HN 0.264 nan 8.150 nan 0.000 0.443 168 N N -0.438 118.227 118.700 -0.059 0.000 2.142 168 N HA -0.106 4.445 4.740 -0.314 0.000 0.186 168 N C 1.502 176.893 175.510 -0.198 0.000 1.023 168 N CA 1.432 54.434 53.050 -0.080 0.000 0.852 168 N CB -0.250 38.257 38.487 0.033 0.000 0.998 168 N HN 0.119 nan 8.380 nan 0.000 0.424 169 V N 0.430 120.272 119.914 -0.120 0.000 2.427 169 V HA -0.086 3.846 4.120 -0.314 0.000 0.248 169 V C 2.053 177.923 176.094 -0.374 0.000 1.051 169 V CA 1.183 63.388 62.300 -0.160 0.000 1.048 169 V CB -0.339 31.506 31.823 0.037 0.000 0.666 169 V HN 0.362 nan 8.190 nan 0.000 0.456 170 L N -0.267 120.776 121.223 -0.299 0.000 2.131 170 L HA -0.116 4.036 4.340 -0.314 0.000 0.210 170 L C 2.621 179.321 176.870 -0.284 0.000 1.092 170 L CA 1.491 56.147 54.840 -0.308 0.000 0.759 170 L CB -0.643 41.319 42.059 -0.163 0.000 0.903 170 L HN 0.424 nan 8.230 nan 0.000 0.435 171 A N -0.597 121.994 122.820 -0.380 0.000 1.929 171 A HA -0.114 4.017 4.320 -0.314 0.000 0.216 171 A C 2.348 179.612 177.584 -0.534 0.000 1.176 171 A CA 0.789 52.535 52.037 -0.485 0.000 0.628 171 A CB -0.254 18.333 19.000 -0.689 0.000 0.816 171 A HN 0.190 nan 8.150 nan 0.000 0.444 172 R N -1.124 119.047 120.500 -0.549 0.000 2.073 172 R HA -0.152 3.999 4.340 -0.314 0.000 0.234 172 R C 2.104 178.248 176.300 -0.260 0.000 1.134 172 R CA 1.835 57.745 56.100 -0.316 0.000 0.952 172 R CB -1.201 28.974 30.300 -0.207 0.000 0.850 172 R HN 0.773 nan 8.270 nan 0.000 0.433 173 Y N 1.064 121.037 120.300 -0.546 0.000 2.128 173 Y HA -0.194 4.166 4.550 -0.317 0.000 0.284 173 Y C 2.170 177.888 175.900 -0.304 0.000 1.154 173 Y CA 1.488 59.238 58.100 -0.583 0.000 1.149 173 Y CB -0.702 37.005 38.460 -1.255 0.000 0.976 173 Y HN 0.040 nan 8.280 nan 0.000 0.505 174 A N -0.275 122.068 122.820 -0.796 0.000 1.908 174 A HA -0.212 3.919 4.320 -0.314 0.000 0.218 174 A C 2.549 179.916 177.584 -0.361 0.000 1.181 174 A CA 2.086 53.694 52.037 -0.716 0.000 0.627 174 A CB -1.523 17.218 19.000 -0.431 0.000 0.818 174 A HN 0.585 nan 8.150 nan 0.000 0.445 175 S N -0.386 115.176 115.700 -0.231 0.000 2.348 175 S HA -0.138 4.143 4.470 -0.314 0.000 0.221 175 S C 1.897 176.450 174.600 -0.078 0.000 1.033 175 S CA 1.559 59.705 58.200 -0.089 0.000 1.010 175 S CB -0.513 62.683 63.200 -0.006 0.000 0.891 175 S HN 0.489 nan 8.310 nan 0.000 0.442 176 I N 0.832 121.347 120.570 -0.092 0.000 2.286 176 I HA -0.206 3.776 4.170 -0.314 0.000 0.248 176 I C 2.580 178.672 176.117 -0.041 0.000 1.115 176 I CA 0.748 62.025 61.300 -0.039 0.000 1.392 176 I CB -0.527 37.471 38.000 -0.003 0.000 1.065 176 I HN 0.419 nan 8.210 nan 0.000 0.418 177 C N 0.468 119.699 119.300 -0.115 0.000 2.413 177 C HA -0.191 4.080 4.460 -0.314 0.000 0.277 177 C C 2.844 177.810 174.990 -0.040 0.000 1.228 177 C CA 0.961 59.928 59.018 -0.086 0.000 1.731 177 C CB -1.080 26.521 27.740 -0.233 0.000 2.042 177 C HN 0.514 nan 8.230 nan 0.000 0.468 178 Q N -0.215 119.550 119.800 -0.058 0.000 2.291 178 Q HA -0.202 3.949 4.340 -0.314 0.000 0.206 178 Q C 2.137 178.140 176.000 0.005 0.000 0.976 178 Q CA 0.986 56.786 55.803 -0.005 0.000 0.875 178 Q CB -0.281 28.465 28.738 0.014 0.000 0.927 178 Q HN 0.672 nan 8.270 nan 0.000 0.450 179 Q N 0.199 119.997 119.800 -0.003 0.000 2.297 179 Q HA 0.008 4.159 4.340 -0.314 0.000 0.204 179 Q C 0.682 176.689 176.000 0.011 0.000 0.962 179 Q CA 0.761 56.565 55.803 0.002 0.000 0.879 179 Q CB 0.207 28.946 28.738 0.001 0.000 0.947 179 Q HN 0.437 nan 8.270 nan 0.000 0.462 180 N N -0.530 118.182 118.700 0.020 0.000 2.328 180 N HA 0.123 4.675 4.740 -0.314 0.000 0.247 180 N C 0.264 175.799 175.510 0.041 0.000 1.165 180 N CA 0.482 53.552 53.050 0.033 0.000 0.873 180 N CB 1.245 39.760 38.487 0.047 0.000 1.125 180 N HN 0.214 nan 8.380 nan 0.000 0.513 181 G N 1.282 110.103 108.800 0.036 0.000 2.187 181 G HA2 -0.249 3.523 3.960 -0.314 0.000 0.261 181 G HA3 -0.249 3.523 3.960 -0.314 0.000 0.261 181 G C 0.050 174.988 174.900 0.062 0.000 1.000 181 G CA 0.040 45.168 45.100 0.046 0.000 0.718 181 G HN 0.315 nan 8.290 nan 0.000 0.519 182 I N 0.871 121.478 120.570 0.061 0.000 2.336 182 I HA 0.295 4.276 4.170 -0.314 0.000 0.292 182 I C 0.780 176.940 176.117 0.071 0.000 0.991 182 I CA -0.859 60.488 61.300 0.079 0.000 1.227 182 I CB 1.622 39.673 38.000 0.085 0.000 1.366 182 I HN -0.163 nan 8.210 nan 0.000 0.466 183 V N 9.552 129.535 119.914 0.116 0.000 2.415 183 V HA 0.135 4.066 4.120 -0.314 0.000 0.267 183 V C -1.869 174.280 176.094 0.092 0.000 1.042 183 V CA -1.130 61.225 62.300 0.090 0.000 1.000 183 V CB 0.674 32.552 31.823 0.092 0.000 1.015 183 V HN 0.569 nan 8.190 nan 0.000 0.478 184 P HA 0.344 nan 4.420 nan 0.000 0.285 184 P C -0.624 176.689 177.300 0.022 0.000 1.259 184 P CA -0.215 62.827 63.100 -0.098 0.000 0.794 184 P CB 1.170 32.569 31.700 -0.501 0.000 0.940 185 I N 3.603 124.299 120.570 0.210 0.000 2.330 185 I HA 0.162 4.143 4.170 -0.314 0.000 0.286 185 I C 0.173 176.424 176.117 0.223 0.000 1.025 185 I CA -1.097 60.289 61.300 0.143 0.000 1.197 185 I CB 1.616 39.699 38.000 0.139 0.000 1.358 185 I HN -0.003 nan 8.210 nan 0.000 0.467 186 V N 6.422 126.395 119.914 0.098 0.000 2.439 186 V HA 0.058 3.990 4.120 -0.314 0.000 0.271 186 V C 0.550 176.662 176.094 0.030 0.000 1.040 186 V CA -0.097 62.250 62.300 0.078 0.000 1.002 186 V CB 0.767 32.535 31.823 -0.091 0.000 1.000 186 V HN 0.735 nan 8.190 nan 0.000 0.477 187 E N 8.103 128.346 120.200 0.072 0.000 2.489 187 E HA 0.337 4.499 4.350 -0.314 0.000 0.232 187 E C -2.562 174.065 176.600 0.044 0.000 0.990 187 E CA -1.912 54.517 56.400 0.049 0.000 0.768 187 E CB 1.573 31.318 29.700 0.074 0.000 1.270 187 E HN 0.484 nan 8.360 nan 0.000 0.423 188 P HA 0.162 nan 4.420 nan 0.000 0.213 188 P C -0.710 176.598 177.300 0.013 0.000 1.861 188 P CA -0.323 62.780 63.100 0.005 0.000 1.076 188 P CB 0.022 31.703 31.700 -0.033 0.000 1.867 189 E N 2.736 122.953 120.200 0.028 0.000 2.376 189 E HA 0.173 4.334 4.350 -0.314 0.000 0.266 189 E C -0.731 175.883 176.600 0.023 0.000 1.009 189 E CA -0.304 56.115 56.400 0.032 0.000 0.902 189 E CB 0.338 30.061 29.700 0.039 0.000 0.972 189 E HN 0.310 nan 8.360 nan 0.000 0.439 190 I N 5.703 126.285 120.570 0.020 0.000 2.359 190 I HA 0.114 4.096 4.170 -0.314 0.000 0.284 190 I C -0.535 175.587 176.117 0.008 0.000 1.018 190 I CA -1.116 60.189 61.300 0.008 0.000 1.173 190 I CB 0.859 38.854 38.000 -0.008 0.000 1.326 190 I HN 0.537 nan 8.210 nan 0.000 0.462 191 L N 9.872 131.101 121.223 0.011 0.000 2.573 191 L HA -0.022 4.130 4.340 -0.314 0.000 0.290 191 L C -1.218 175.641 176.870 -0.018 0.000 1.247 191 L CA -0.539 54.300 54.840 -0.003 0.000 0.876 191 L CB -0.267 41.797 42.059 0.008 0.000 1.123 191 L HN 0.436 nan 8.230 nan 0.000 0.505 192 P HA 0.039 nan 4.420 nan 0.000 0.257 192 P C -0.313 176.752 177.300 -0.392 0.000 1.281 192 P CA -0.121 62.819 63.100 -0.266 0.000 0.826 192 P CB 0.260 31.641 31.700 -0.531 0.000 1.237 193 D N 1.022 121.297 120.400 -0.209 0.000 2.414 193 D HA 0.361 4.812 4.640 -0.314 0.000 0.242 193 D C 1.228 177.453 176.300 -0.125 0.000 1.129 193 D CA 1.383 55.312 54.000 -0.117 0.000 0.885 193 D CB 0.883 41.675 40.800 -0.013 0.000 1.198 193 D HN 0.160 nan 8.370 nan 0.000 0.437 194 G N 1.847 110.550 108.800 -0.162 0.000 2.371 194 G HA2 -0.095 3.676 3.960 -0.314 0.000 0.663 194 G HA3 -0.095 3.676 3.960 -0.314 0.000 0.663 194 G C -0.398 174.305 174.900 -0.328 0.000 1.311 194 G CA -0.181 44.788 45.100 -0.218 0.000 0.985 194 G HN 0.507 nan 8.290 nan 0.000 0.566 195 D N -0.940 119.322 120.400 -0.229 0.000 2.462 195 D HA 0.096 4.548 4.640 -0.314 0.000 0.221 195 D C 0.987 177.221 176.300 -0.111 0.000 1.173 195 D CA 0.295 54.203 54.000 -0.153 0.000 0.831 195 D CB -0.760 40.006 40.800 -0.057 0.000 1.001 195 D HN 0.920 nan 8.370 nan 0.000 0.499 196 H N -0.179 118.897 119.070 0.010 0.000 2.730 196 H HA 0.291 4.658 4.556 -0.315 0.000 0.376 196 H C -0.265 175.079 175.328 0.027 0.000 1.299 196 H CA -0.244 55.809 56.048 0.007 0.000 1.447 196 H CB 0.696 30.452 29.762 -0.010 0.000 1.493 196 H HN 0.051 nan 8.280 nan 0.000 0.619 197 D N 0.293 120.846 120.400 0.255 0.000 2.549 197 D HA 0.050 4.502 4.640 -0.314 0.000 0.270 197 D C 1.476 177.810 176.300 0.058 0.000 1.181 197 D CA -0.951 53.170 54.000 0.202 0.000 1.070 197 D CB 0.735 41.674 40.800 0.232 0.000 1.154 197 D HN 0.506 nan 8.370 nan 0.000 0.602 198 L N -0.562 120.528 121.223 -0.221 0.000 2.012 198 L HA -0.227 3.925 4.340 -0.314 0.000 0.210 198 L C 2.079 178.862 176.870 -0.146 0.000 1.073 198 L CA 1.779 56.391 54.840 -0.381 0.000 0.748 198 L CB -0.333 41.211 42.059 -0.859 0.000 0.891 198 L HN 0.385 nan 8.230 nan 0.000 0.431 199 K N -0.521 119.844 120.400 -0.057 0.000 2.032 199 K HA -0.251 3.881 4.320 -0.314 0.000 0.209 199 K C 2.040 178.645 176.600 0.008 0.000 1.048 199 K CA 1.549 57.835 56.287 -0.001 0.000 0.927 199 K CB -0.326 32.188 32.500 0.025 0.000 0.712 199 K HN 0.056 nan 8.250 nan 0.000 0.441 200 R N 1.006 121.495 120.500 -0.018 0.000 2.091 200 R HA -0.142 4.010 4.340 -0.314 0.000 0.238 200 R C 2.296 178.547 176.300 -0.081 0.000 1.136 200 R CA 1.798 57.869 56.100 -0.049 0.000 0.959 200 R CB -1.168 29.095 30.300 -0.062 0.000 0.856 200 R HN 0.433 nan 8.270 nan 0.000 0.437 201 C N 0.204 119.403 119.300 -0.169 0.000 2.432 201 C HA -0.082 4.189 4.460 -0.314 0.000 0.277 201 C C 2.686 177.638 174.990 -0.064 0.000 1.249 201 C CA 1.437 60.340 59.018 -0.190 0.000 1.725 201 C CB -0.984 26.656 27.740 -0.166 0.000 2.028 201 C HN 0.695 nan 8.230 nan 0.000 0.477 202 Q N -1.552 118.232 119.800 -0.026 0.000 2.135 202 Q HA -0.258 3.894 4.340 -0.314 0.000 0.204 202 Q C 2.048 178.072 176.000 0.039 0.000 0.981 202 Q CA 2.225 58.032 55.803 0.007 0.000 0.856 202 Q CB -0.465 28.282 28.738 0.015 0.000 0.902 202 Q HN 0.875 nan 8.270 nan 0.000 0.425 203 Y N 0.081 120.350 120.300 -0.051 0.000 2.114 203 Y HA -0.249 4.113 4.550 -0.314 0.000 0.284 203 Y C 2.056 177.934 175.900 -0.038 0.000 1.143 203 Y CA 1.801 59.880 58.100 -0.036 0.000 1.135 203 Y CB -0.298 38.140 38.460 -0.036 0.000 0.980 203 Y HN -0.058 nan 8.280 nan 0.000 0.499 204 V N -0.531 119.442 119.914 0.098 0.000 2.343 204 V HA -0.329 3.602 4.120 -0.314 0.000 0.247 204 V C 2.233 178.294 176.094 -0.055 0.000 1.051 204 V CA 2.383 64.689 62.300 0.009 0.000 1.036 204 V CB -1.155 30.666 31.823 -0.002 0.000 0.654 204 V HN 0.491 nan 8.190 nan 0.000 0.451 205 T N -0.557 113.969 114.554 -0.046 0.000 2.746 205 T HA -0.226 3.936 4.350 -0.314 0.000 0.267 205 T C 1.849 176.520 174.700 -0.050 0.000 1.039 205 T CA 1.770 63.849 62.100 -0.035 0.000 1.142 205 T CB -0.214 68.645 68.868 -0.015 0.000 0.866 205 T HN 0.564 nan 8.240 nan 0.000 0.444 206 E N 0.434 120.584 120.200 -0.083 0.000 2.051 206 E HA -0.129 4.032 4.350 -0.314 0.000 0.192 206 E C 2.409 178.933 176.600 -0.126 0.000 0.991 206 E CA 0.831 57.171 56.400 -0.100 0.000 0.799 206 E CB 0.091 29.709 29.700 -0.137 0.000 0.748 206 E HN 0.171 nan 8.360 nan 0.000 0.449 207 K N 0.278 120.555 120.400 -0.205 0.000 2.025 207 K HA -0.086 4.046 4.320 -0.314 0.000 0.207 207 K C 2.206 178.758 176.600 -0.081 0.000 1.049 207 K CA 0.693 56.874 56.287 -0.176 0.000 0.933 207 K CB -0.720 31.640 32.500 -0.234 0.000 0.714 207 K HN 0.067 nan 8.250 nan 0.000 0.438 208 V N 1.555 121.432 119.914 -0.062 0.000 2.295 208 V HA -0.216 3.716 4.120 -0.314 0.000 0.246 208 V C 2.375 178.457 176.094 -0.020 0.000 1.049 208 V CA 1.299 63.579 62.300 -0.033 0.000 1.024 208 V CB -0.393 31.414 31.823 -0.026 0.000 0.648 208 V HN 0.099 nan 8.190 nan 0.000 0.447 209 L N 0.314 121.534 121.223 -0.004 0.000 2.131 209 L HA -0.108 4.043 4.340 -0.314 0.000 0.210 209 L C 2.538 179.481 176.870 0.122 0.000 1.092 209 L CA 2.209 57.084 54.840 0.057 0.000 0.759 209 L CB -1.450 40.652 42.059 0.072 0.000 0.903 209 L HN 0.321 nan 8.230 nan 0.000 0.435 210 A N -1.013 121.841 122.820 0.056 0.000 1.898 210 A HA -0.083 4.048 4.320 -0.314 0.000 0.216 210 A C 2.470 180.087 177.584 0.054 0.000 1.181 210 A CA 1.581 53.655 52.037 0.062 0.000 0.620 210 A CB -0.738 18.265 19.000 0.003 0.000 0.819 210 A HN 0.387 nan 8.150 nan 0.000 0.442 211 A N -0.565 122.264 122.820 0.014 0.000 1.930 211 A HA 0.053 4.185 4.320 -0.314 0.000 0.217 211 A C 2.211 179.783 177.584 -0.020 0.000 1.175 211 A CA 1.613 53.650 52.037 -0.000 0.000 0.627 211 A CB -0.865 18.129 19.000 -0.011 0.000 0.815 211 A HN 0.342 nan 8.150 nan 0.000 0.443 212 V N -1.433 118.446 119.914 -0.058 0.000 2.255 212 V HA -0.295 3.636 4.120 -0.314 0.000 0.247 212 V C 2.352 178.295 176.094 -0.252 0.000 1.051 212 V CA 2.111 64.302 62.300 -0.181 0.000 1.018 212 V CB -1.013 30.642 31.823 -0.280 0.000 0.641 212 V HN 0.674 nan 8.190 nan 0.000 0.445 213 Y N 0.024 120.301 120.300 -0.038 0.000 2.439 213 Y HA -0.101 4.260 4.550 -0.315 0.000 0.292 213 Y C 2.356 178.243 175.900 -0.020 0.000 1.130 213 Y CA 1.438 59.518 58.100 -0.033 0.000 1.254 213 Y CB -0.250 38.189 38.460 -0.035 0.000 1.000 213 Y HN 0.163 nan 8.280 nan 0.000 0.554 214 K N 0.758 121.213 120.400 0.092 0.000 2.103 214 K HA -0.028 4.104 4.320 -0.314 0.000 0.204 214 K C 2.105 178.726 176.600 0.035 0.000 1.052 214 K CA 1.266 57.586 56.287 0.054 0.000 0.945 214 K CB -0.496 32.025 32.500 0.035 0.000 0.722 214 K HN 0.141 nan 8.250 nan 0.000 0.443 215 A N 0.424 123.258 122.820 0.023 0.000 1.873 215 A HA -0.067 4.065 4.320 -0.314 0.000 0.215 215 A C 1.955 179.593 177.584 0.091 0.000 1.186 215 A CA 1.318 53.393 52.037 0.064 0.000 0.616 215 A CB -0.651 18.350 19.000 0.001 0.000 0.823 215 A HN 0.263 nan 8.150 nan 0.000 0.442 216 L N 0.031 121.246 121.223 -0.013 0.000 2.079 216 L HA -0.144 4.007 4.340 -0.314 0.000 0.210 216 L C 2.842 179.741 176.870 0.047 0.000 1.081 216 L CA 2.192 57.023 54.840 -0.015 0.000 0.752 216 L CB -0.904 41.109 42.059 -0.077 0.000 0.896 216 L HN 0.483 nan 8.230 nan 0.000 0.433 217 S N -1.056 114.668 115.700 0.040 0.000 2.371 217 S HA -0.153 4.129 4.470 -0.314 0.000 0.224 217 S C 1.695 176.227 174.600 -0.113 0.000 1.029 217 S CA 1.150 59.349 58.200 -0.002 0.000 0.978 217 S CB -0.193 63.013 63.200 0.010 0.000 0.833 217 S HN 0.449 nan 8.310 nan 0.000 0.466 218 D N 0.701 121.048 120.400 -0.088 0.000 2.144 218 D HA -0.078 4.373 4.640 -0.314 0.000 0.199 218 D C 1.288 177.372 176.300 -0.359 0.000 0.984 218 D CA 1.091 54.962 54.000 -0.215 0.000 0.834 218 D CB -0.517 40.212 40.800 -0.118 0.000 0.955 218 D HN 0.614 nan 8.370 nan 0.000 0.465 219 H N 0.132 119.125 119.070 -0.130 0.000 2.536 219 H HA 0.043 4.412 4.556 -0.313 0.000 0.276 219 H C -0.033 175.396 175.328 0.169 0.000 1.019 219 H CA 0.172 56.241 56.048 0.035 0.000 1.159 219 H CB -0.084 29.684 29.762 0.010 0.000 1.373 219 H HN 0.398 nan 8.280 nan 0.000 0.584 220 H N -0.791 118.331 119.070 0.087 0.000 2.713 220 H HA -0.154 4.214 4.556 -0.315 0.000 0.311 220 H C 0.448 175.828 175.328 0.087 0.000 1.175 220 H CA 0.662 56.755 56.048 0.074 0.000 1.143 220 H CB -2.455 27.340 29.762 0.055 0.000 1.434 220 H HN 0.465 nan 8.280 nan 0.000 0.418 221 I N -2.321 118.348 120.570 0.165 0.000 2.428 221 I HA 0.278 4.260 4.170 -0.314 0.000 0.289 221 I C 0.379 176.601 176.117 0.175 0.000 1.019 221 I CA -0.875 60.505 61.300 0.133 0.000 1.351 221 I CB 0.738 38.765 38.000 0.044 0.000 1.412 221 I HN 0.050 nan 8.210 nan 0.000 0.513 222 Y N 7.082 127.402 120.300 0.034 0.000 2.640 222 Y HA 0.231 4.592 4.550 -0.315 0.000 0.355 222 Y C 0.573 176.492 175.900 0.032 0.000 1.088 222 Y CA -0.368 57.753 58.100 0.035 0.000 1.443 222 Y CB 0.529 39.006 38.460 0.027 0.000 1.224 222 Y HN 0.732 nan 8.280 nan 0.000 0.516 223 L N 4.178 125.327 121.223 -0.123 0.000 2.043 223 L HA -0.224 3.927 4.340 -0.314 0.000 0.212 223 L C 1.954 178.626 176.870 -0.331 0.000 1.075 223 L CA 1.683 56.435 54.840 -0.146 0.000 0.752 223 L CB -0.744 41.288 42.059 -0.044 0.000 0.891 223 L HN 0.590 nan 8.230 nan 0.000 0.432 224 E N -0.860 118.925 120.200 -0.692 0.000 2.160 224 E HA -0.115 4.046 4.350 -0.314 0.000 0.195 224 E C 1.777 178.086 176.600 -0.486 0.000 0.991 224 E CA 1.107 57.129 56.400 -0.629 0.000 0.810 224 E CB -0.428 28.799 29.700 -0.787 0.000 0.742 224 E HN 0.439 nan 8.360 nan 0.000 0.466 225 G N 0.506 108.978 108.800 -0.546 0.000 3.591 225 G HA2 0.156 3.928 3.960 -0.314 0.000 0.282 225 G HA3 0.156 3.928 3.960 -0.314 0.000 0.282 225 G C -0.106 174.756 174.900 -0.063 0.000 1.238 225 G CA 0.326 45.386 45.100 -0.068 0.000 0.993 225 G HN 0.220 nan 8.290 nan 0.000 0.542 226 T N -2.956 111.520 114.554 -0.130 0.000 2.841 226 T HA 0.762 4.923 4.350 -0.314 0.000 0.296 226 T C -1.408 173.215 174.700 -0.127 0.000 1.166 226 T CA -0.830 61.209 62.100 -0.101 0.000 1.007 226 T CB 2.546 71.365 68.868 -0.081 0.000 1.253 226 T HN -0.093 nan 8.240 nan 0.000 0.511 227 L N 0.377 121.530 121.223 -0.116 0.000 2.359 227 L HA 0.848 4.999 4.340 -0.314 0.000 0.256 227 L C -1.420 175.375 176.870 -0.125 0.000 1.026 227 L CA -1.067 53.680 54.840 -0.155 0.000 0.828 227 L CB 2.022 43.959 42.059 -0.203 0.000 1.406 227 L HN 0.891 nan 8.230 nan 0.000 0.413 228 L N 1.738 122.857 121.223 -0.174 0.000 2.381 228 L HA 0.555 4.707 4.340 -0.314 0.000 0.274 228 L C -0.670 176.071 176.870 -0.215 0.000 0.988 228 L CA -0.311 54.429 54.840 -0.167 0.000 0.824 228 L CB 1.276 43.232 42.059 -0.171 0.000 1.263 228 L HN 0.618 nan 8.230 nan 0.000 0.410 229 K N 7.029 127.349 120.400 -0.132 0.000 2.432 229 K HA 0.549 4.681 4.320 -0.314 0.000 0.226 229 K C -2.701 173.861 176.600 -0.063 0.000 1.057 229 K CA -1.553 54.671 56.287 -0.104 0.000 1.034 229 K CB 0.739 33.227 32.500 -0.020 0.000 1.561 229 K HN 0.372 nan 8.250 nan 0.000 0.492 230 P HA 0.185 nan 4.420 nan 0.000 0.286 230 P C -1.258 176.121 177.300 0.131 0.000 1.292 230 P CA -0.706 62.387 63.100 -0.012 0.000 0.842 230 P CB 0.820 32.482 31.700 -0.063 0.000 1.207 231 N N 0.534 119.318 118.700 0.139 0.000 2.524 231 N HA 0.201 4.752 4.740 -0.314 0.000 0.283 231 N C 0.010 175.660 175.510 0.233 0.000 1.142 231 N CA -0.371 52.781 53.050 0.171 0.000 0.984 231 N CB 0.598 39.137 38.487 0.086 0.000 1.155 231 N HN 0.366 nan 8.380 nan 0.000 0.467 232 M N 0.707 120.420 119.600 0.188 0.000 2.198 232 M HA 0.109 4.401 4.480 -0.314 0.000 0.315 232 M C -0.113 176.205 176.300 0.029 0.000 1.134 232 M CA -0.590 54.741 55.300 0.052 0.000 1.171 232 M CB 1.019 33.545 32.600 -0.122 0.000 1.413 232 M HN 0.260 nan 8.290 nan 0.000 0.467 233 V N 1.866 121.777 119.914 -0.005 0.000 2.389 233 V HA 0.350 4.281 4.120 -0.314 0.000 0.264 233 V C 0.281 176.337 176.094 -0.064 0.000 1.049 233 V CA -0.148 62.136 62.300 -0.026 0.000 0.932 233 V CB 0.147 31.956 31.823 -0.024 0.000 1.011 233 V HN 0.998 nan 8.190 nan 0.000 0.475 234 T N 4.179 118.697 114.554 -0.059 0.000 2.816 234 T HA 0.661 4.822 4.350 -0.314 0.000 0.299 234 T C -3.133 171.536 174.700 -0.050 0.000 1.230 234 T CA -1.984 60.068 62.100 -0.079 0.000 1.007 234 T CB 2.661 71.517 68.868 -0.020 0.000 1.289 234 T HN 0.354 nan 8.240 nan 0.000 0.508 235 P HA 0.367 nan 4.420 nan 0.000 0.276 235 P C 0.610 177.956 177.300 0.077 0.000 1.252 235 P CA -0.047 63.082 63.100 0.048 0.000 0.802 235 P CB 0.121 31.871 31.700 0.082 0.000 1.035 236 G N -0.446 108.289 108.800 -0.108 0.000 2.630 236 G HA2 -0.059 3.713 3.960 -0.314 0.000 0.236 236 G HA3 -0.059 3.713 3.960 -0.314 0.000 0.236 236 G C 0.767 175.586 174.900 -0.134 0.000 1.248 236 G CA -0.079 44.706 45.100 -0.524 0.000 0.844 236 G HN 0.597 nan 8.290 nan 0.000 0.588 237 H N 1.064 120.056 119.070 -0.130 0.000 2.422 237 H HA -0.102 4.264 4.556 -0.315 0.000 0.298 237 H C 2.541 177.831 175.328 -0.063 0.000 1.098 237 H CA 0.993 57.004 56.048 -0.063 0.000 1.315 237 H CB 0.355 30.090 29.762 -0.045 0.000 1.382 237 H HN 0.509 nan 8.280 nan 0.000 0.523 238 A N 0.270 123.108 122.820 0.030 0.000 2.307 238 A HA 0.083 4.214 4.320 -0.314 0.000 0.218 238 A C 0.688 178.260 177.584 -0.019 0.000 1.228 238 A CA -0.331 51.704 52.037 -0.003 0.000 0.857 238 A CB -0.436 18.551 19.000 -0.021 0.000 0.897 238 A HN 0.436 nan 8.150 nan 0.000 0.495 239 C N 0.086 119.375 119.300 -0.020 0.000 2.634 239 C HA 0.246 4.517 4.460 -0.314 0.000 0.417 239 C C 2.067 177.076 174.990 0.031 0.000 1.334 239 C CA 1.045 60.073 59.018 0.018 0.000 1.829 239 C CB -0.280 27.512 27.740 0.087 0.000 2.665 239 C HN 0.616 nan 8.230 nan 0.000 0.614 240 T N 2.851 117.418 114.554 0.021 0.000 2.937 240 T HA -0.036 4.125 4.350 -0.314 0.000 0.260 240 T C 0.910 175.595 174.700 -0.026 0.000 1.051 240 T CA 0.831 62.929 62.100 -0.002 0.000 1.141 240 T CB -0.121 68.742 68.868 -0.009 0.000 0.879 240 T HN 0.743 nan 8.240 nan 0.000 0.459 241 Q N 1.693 121.475 119.800 -0.029 0.000 2.332 241 Q HA 0.192 4.344 4.340 -0.314 0.000 0.263 241 Q C -0.705 175.139 176.000 -0.260 0.000 0.979 241 Q CA 0.407 56.109 55.803 -0.169 0.000 0.885 241 Q CB 0.707 29.319 28.738 -0.211 0.000 1.218 241 Q HN 0.091 nan 8.270 nan 0.000 0.405 242 K N 2.122 122.305 120.400 -0.362 0.000 2.110 242 K HA 0.405 4.537 4.320 -0.314 0.000 0.263 242 K C -1.405 174.882 176.600 -0.521 0.000 0.975 242 K CA -0.069 56.052 56.287 -0.276 0.000 0.895 242 K CB 0.897 33.307 32.500 -0.150 0.000 1.060 242 K HN 0.345 nan 8.250 nan 0.000 0.448 243 Y N -0.709 119.562 120.300 -0.049 0.000 2.576 243 Y HA 0.372 4.734 4.550 -0.314 0.000 0.346 243 Y C 0.359 176.195 175.900 -0.108 0.000 1.018 243 Y CA -1.004 57.063 58.100 -0.055 0.000 1.050 243 Y CB 1.940 40.378 38.460 -0.037 0.000 1.280 243 Y HN 0.634 nan 8.280 nan 0.000 0.474 244 S N -0.287 115.456 115.700 0.071 0.000 2.693 244 S HA 0.241 4.522 4.470 -0.314 0.000 0.276 244 S C 0.518 175.082 174.600 -0.060 0.000 1.192 244 S CA -0.597 57.581 58.200 -0.038 0.000 0.994 244 S CB 0.632 63.849 63.200 0.029 0.000 1.012 244 S HN 0.778 nan 8.310 nan 0.000 0.550 245 H N 0.935 120.040 119.070 0.059 0.000 2.457 245 H HA -0.020 4.347 4.556 -0.314 0.000 0.294 245 H C 1.527 176.876 175.328 0.036 0.000 1.064 245 H CA 1.566 57.639 56.048 0.042 0.000 1.330 245 H CB 0.029 29.813 29.762 0.038 0.000 1.395 245 H HN 0.691 nan 8.280 nan 0.000 0.541 246 E N 1.055 121.342 120.200 0.145 0.000 2.158 246 E HA -0.090 4.071 4.350 -0.314 0.000 0.191 246 E C 1.956 178.601 176.600 0.074 0.000 0.982 246 E CA 0.346 56.804 56.400 0.097 0.000 0.823 246 E CB -0.139 29.611 29.700 0.082 0.000 0.766 246 E HN 0.616 nan 8.360 nan 0.000 0.468 247 E N 0.726 120.973 120.200 0.077 0.000 2.072 247 E HA -0.133 4.029 4.350 -0.314 0.000 0.191 247 E C 2.271 178.887 176.600 0.027 0.000 0.985 247 E CA 1.150 57.595 56.400 0.076 0.000 0.801 247 E CB -0.281 29.509 29.700 0.149 0.000 0.750 247 E HN 0.336 nan 8.360 nan 0.000 0.452 248 I N -1.280 119.295 120.570 0.009 0.000 2.546 248 I HA -0.008 3.973 4.170 -0.314 0.000 0.255 248 I C 2.137 178.242 176.117 -0.020 0.000 1.163 248 I CA 1.179 62.457 61.300 -0.037 0.000 1.457 248 I CB 0.040 38.014 38.000 -0.043 0.000 1.092 248 I HN -0.094 nan 8.210 nan 0.000 0.434 249 A N 0.880 123.708 122.820 0.013 0.000 1.929 249 A HA -0.081 4.051 4.320 -0.314 0.000 0.216 249 A C 2.309 179.912 177.584 0.032 0.000 1.176 249 A CA 1.947 53.992 52.037 0.013 0.000 0.628 249 A CB -0.656 18.370 19.000 0.042 0.000 0.816 249 A HN 0.577 nan 8.150 nan 0.000 0.444 250 M N 0.097 119.720 119.600 0.039 0.000 2.156 250 M HA 0.101 4.392 4.480 -0.314 0.000 0.264 250 M C 2.118 178.443 176.300 0.042 0.000 1.067 250 M CA 1.711 57.039 55.300 0.047 0.000 1.131 250 M CB -0.471 32.157 32.600 0.047 0.000 1.368 250 M HN 0.325 nan 8.290 nan 0.000 0.416 251 A N -0.986 121.846 122.820 0.020 0.000 1.933 251 A HA -0.134 3.997 4.320 -0.314 0.000 0.218 251 A C 2.175 179.773 177.584 0.024 0.000 1.175 251 A CA 2.266 54.308 52.037 0.009 0.000 0.628 251 A CB -1.378 17.601 19.000 -0.036 0.000 0.814 251 A HN 0.571 nan 8.150 nan 0.000 0.444 252 T N -0.294 114.273 114.554 0.022 0.000 2.668 252 T HA -0.110 4.051 4.350 -0.314 0.000 0.262 252 T C 1.917 176.686 174.700 0.114 0.000 1.045 252 T CA 1.690 63.821 62.100 0.051 0.000 1.152 252 T CB -0.515 68.343 68.868 -0.018 0.000 0.864 252 T HN 0.155 nan 8.240 nan 0.000 0.419 253 V N 1.728 121.720 119.914 0.129 0.000 2.392 253 V HA -0.198 3.733 4.120 -0.314 0.000 0.249 253 V C 2.757 178.961 176.094 0.183 0.000 1.059 253 V CA 2.016 64.436 62.300 0.201 0.000 1.051 253 V CB -1.301 30.631 31.823 0.182 0.000 0.658 253 V HN 0.546 nan 8.190 nan 0.000 0.455 254 T N 0.623 115.247 114.554 0.117 0.000 2.674 254 T HA -0.167 3.994 4.350 -0.314 0.000 0.265 254 T C 2.118 176.871 174.700 0.089 0.000 1.039 254 T CA 1.737 63.894 62.100 0.095 0.000 1.150 254 T CB -0.521 68.385 68.868 0.064 0.000 0.864 254 T HN 0.577 nan 8.240 nan 0.000 0.427 255 A N 0.987 123.848 122.820 0.068 0.000 1.978 255 A HA -0.028 4.104 4.320 -0.314 0.000 0.220 255 A C 2.296 179.906 177.584 0.044 0.000 1.170 255 A CA 1.301 53.364 52.037 0.043 0.000 0.636 255 A CB -0.827 18.191 19.000 0.030 0.000 0.810 255 A HN 0.491 nan 8.150 nan 0.000 0.448 256 L N -1.549 119.713 121.223 0.066 0.000 2.095 256 L HA -0.083 4.068 4.340 -0.314 0.000 0.204 256 L C 2.789 179.767 176.870 0.180 0.000 1.080 256 L CA 0.918 55.755 54.840 -0.005 0.000 0.759 256 L CB -0.427 41.540 42.059 -0.153 0.000 0.914 256 L HN 0.318 nan 8.230 nan 0.000 0.439 257 R N 0.466 121.156 120.500 0.316 0.000 2.127 257 R HA -0.111 4.040 4.340 -0.314 0.000 0.238 257 R C 1.775 178.174 176.300 0.165 0.000 1.134 257 R CA 1.061 57.351 56.100 0.317 0.000 0.975 257 R CB -0.176 30.238 30.300 0.189 0.000 0.865 257 R HN 0.446 nan 8.270 nan 0.000 0.447 258 R N 0.002 120.562 120.500 0.099 0.000 2.359 258 R HA 0.093 4.245 4.340 -0.314 0.000 0.231 258 R C 0.956 177.270 176.300 0.022 0.000 0.913 258 R CA 0.965 57.093 56.100 0.048 0.000 1.075 258 R CB 0.405 30.722 30.300 0.029 0.000 1.087 258 R HN 0.246 nan 8.270 nan 0.000 0.515 259 T N -3.771 110.794 114.554 0.018 0.000 3.168 259 T HA 0.134 4.295 4.350 -0.314 0.000 0.261 259 T C 0.530 175.137 174.700 -0.155 0.000 0.931 259 T CA -0.202 61.883 62.100 -0.025 0.000 0.949 259 T CB 0.106 68.977 68.868 0.005 0.000 1.229 259 T HN -0.075 nan 8.240 nan 0.000 0.504 260 V N 4.682 124.490 119.914 -0.178 0.000 2.389 260 V HA 0.410 4.342 4.120 -0.314 0.000 0.264 260 V C -2.543 173.500 176.094 -0.084 0.000 1.049 260 V CA -2.002 60.033 62.300 -0.442 0.000 0.932 260 V CB 0.465 31.921 31.823 -0.612 0.000 1.011 260 V HN 0.263 nan 8.190 nan 0.000 0.475 261 P HA 0.120 nan 4.420 nan 0.000 0.266 261 P C -1.822 175.567 177.300 0.148 0.000 1.195 261 P CA -1.269 61.789 63.100 -0.068 0.000 0.768 261 P CB 0.148 31.754 31.700 -0.157 0.000 0.838 262 P HA -0.183 nan 4.420 nan 0.000 0.221 262 P C 1.010 178.329 177.300 0.032 0.000 1.145 262 P CA 1.358 64.428 63.100 -0.049 0.000 0.795 262 P CB -0.322 31.278 31.700 -0.167 0.000 0.775 263 A N 0.041 122.872 122.820 0.019 0.000 2.019 263 A HA -0.038 4.094 4.320 -0.314 0.000 0.219 263 A C 1.281 178.857 177.584 -0.013 0.000 1.164 263 A CA 0.606 52.637 52.037 -0.010 0.000 0.644 263 A CB -1.268 17.712 19.000 -0.033 0.000 0.805 263 A HN 0.087 nan 8.150 nan 0.000 0.449 264 V N 1.660 121.602 119.914 0.047 0.000 2.458 264 V HA -0.034 3.897 4.120 -0.314 0.000 0.287 264 V C 1.671 177.779 176.094 0.023 0.000 1.009 264 V CA 0.935 63.241 62.300 0.010 0.000 1.091 264 V CB 0.189 31.989 31.823 -0.038 0.000 0.960 264 V HN 0.584 nan 8.190 nan 0.000 0.476 265 T N 3.878 118.357 114.554 -0.125 0.000 2.737 265 T HA 0.019 4.181 4.350 -0.314 0.000 0.269 265 T C 0.799 175.398 174.700 -0.167 0.000 1.040 265 T CA 1.556 63.506 62.100 -0.251 0.000 1.142 265 T CB -0.063 68.506 68.868 -0.498 0.000 0.861 265 T HN 0.992 nan 8.240 nan 0.000 0.456 266 G N -0.868 107.844 108.800 -0.147 0.000 2.601 266 G HA2 0.500 4.271 3.960 -0.314 0.000 0.291 266 G HA3 0.500 4.271 3.960 -0.314 0.000 0.291 266 G C -2.136 172.621 174.900 -0.238 0.000 1.456 266 G CA -0.696 44.322 45.100 -0.137 0.000 0.804 266 G HN 0.072 nan 8.290 nan 0.000 0.499 267 V N 1.122 120.862 119.914 -0.290 0.000 2.407 267 V HA 0.608 4.539 4.120 -0.314 0.000 0.291 267 V C 0.115 175.914 176.094 -0.492 0.000 1.018 267 V CA -0.373 61.635 62.300 -0.487 0.000 0.842 267 V CB 1.568 32.955 31.823 -0.727 0.000 0.996 267 V HN 1.119 nan 8.190 nan 0.000 0.426 268 T N 1.994 116.291 114.554 -0.428 0.000 3.042 268 T HA 0.584 4.745 4.350 -0.314 0.000 0.356 268 T C -0.331 174.236 174.700 -0.221 0.000 1.233 268 T CA -0.375 61.542 62.100 -0.306 0.000 1.038 268 T CB -0.320 68.389 68.868 -0.265 0.000 1.089 268 T HN 0.129 nan 8.240 nan 0.000 0.531 269 F N 2.947 122.890 119.950 -0.011 0.000 2.589 269 F HA 0.345 4.682 4.527 -0.317 0.000 0.352 269 F C 0.752 176.680 175.800 0.213 0.000 1.168 269 F CA -0.964 57.094 58.000 0.097 0.000 1.353 269 F CB 0.302 39.401 39.000 0.166 0.000 1.116 269 F HN 0.535 nan 8.300 nan 0.000 0.608 270 L N 0.056 121.535 121.223 0.427 0.000 2.322 270 L HA 0.532 4.683 4.340 -0.314 0.000 0.279 270 L C 0.842 177.920 176.870 0.347 0.000 1.036 270 L CA -0.404 54.657 54.840 0.368 0.000 0.807 270 L CB 1.194 43.380 42.059 0.211 0.000 1.226 270 L HN 0.592 nan 8.230 nan 0.000 0.433 271 S N 1.379 117.219 115.700 0.232 0.000 2.453 271 S HA 0.060 4.342 4.470 -0.314 0.000 0.231 271 S C 1.345 175.947 174.600 0.002 0.000 1.005 271 S CA 0.232 58.377 58.200 -0.092 0.000 0.949 271 S CB -1.224 61.722 63.200 -0.423 0.000 0.774 271 S HN 1.704 nan 8.310 nan 0.000 0.510 272 G N 1.287 110.128 108.800 0.068 0.000 2.266 272 G HA2 0.130 3.902 3.960 -0.314 0.000 0.269 272 G HA3 0.130 3.902 3.960 -0.314 0.000 0.269 272 G C 1.044 176.012 174.900 0.112 0.000 0.863 272 G CA 0.311 45.460 45.100 0.081 0.000 1.268 272 G HN 1.818 nan 8.290 nan 0.000 0.426 273 G N -0.934 107.915 108.800 0.081 0.000 2.162 273 G HA2 -0.285 3.486 3.960 -0.314 0.000 0.260 273 G HA3 -0.285 3.486 3.960 -0.314 0.000 0.260 273 G C 0.389 175.305 174.900 0.028 0.000 0.976 273 G CA 0.946 46.094 45.100 0.080 0.000 0.655 273 G HN 1.049 nan 8.290 nan 0.000 0.533 274 Q N 0.771 120.570 119.800 -0.002 0.000 2.259 274 Q HA 0.537 4.688 4.340 -0.314 0.000 0.249 274 Q C 1.098 177.050 176.000 -0.080 0.000 0.914 274 Q CA 0.227 56.007 55.803 -0.038 0.000 0.904 274 Q CB 1.078 29.773 28.738 -0.073 0.000 1.213 274 Q HN 0.645 nan 8.270 nan 0.000 0.428 275 S N 1.427 117.093 115.700 -0.057 0.000 2.580 275 S HA -0.017 4.265 4.470 -0.314 0.000 0.266 275 S C 0.742 175.290 174.600 -0.087 0.000 1.354 275 S CA -0.210 57.958 58.200 -0.054 0.000 1.008 275 S CB 0.807 63.992 63.200 -0.025 0.000 0.898 275 S HN 0.720 nan 8.310 nan 0.000 0.555 276 E N 0.529 120.687 120.200 -0.070 0.000 2.058 276 E HA -0.206 3.956 4.350 -0.314 0.000 0.194 276 E C 1.922 178.467 176.600 -0.092 0.000 0.997 276 E CA 1.626 57.972 56.400 -0.090 0.000 0.801 276 E CB -0.175 29.502 29.700 -0.039 0.000 0.746 276 E HN 0.782 nan 8.360 nan 0.000 0.450 277 E N 0.976 121.156 120.200 -0.033 0.000 2.031 277 E HA -0.203 3.959 4.350 -0.314 0.000 0.193 277 E C 1.832 178.432 176.600 0.000 0.000 0.994 277 E CA 1.231 57.637 56.400 0.010 0.000 0.800 277 E CB -0.113 29.617 29.700 0.048 0.000 0.752 277 E HN 0.227 nan 8.360 nan 0.000 0.447 278 E N -0.473 119.730 120.200 0.006 0.000 2.070 278 E HA -0.268 3.894 4.350 -0.314 0.000 0.197 278 E C 1.877 178.472 176.600 -0.008 0.000 1.004 278 E CA 1.343 57.770 56.400 0.045 0.000 0.805 278 E CB -0.230 29.496 29.700 0.043 0.000 0.744 278 E HN 0.291 nan 8.360 nan 0.000 0.451 279 A N 0.116 122.867 122.820 -0.114 0.000 1.972 279 A HA -0.132 3.999 4.320 -0.314 0.000 0.219 279 A C 2.318 179.841 177.584 -0.101 0.000 1.169 279 A CA 1.672 53.584 52.037 -0.208 0.000 0.635 279 A CB -0.330 18.312 19.000 -0.595 0.000 0.810 279 A HN 0.224 nan 8.150 nan 0.000 0.446 280 S N -0.392 115.230 115.700 -0.131 0.000 2.357 280 S HA -0.029 4.253 4.470 -0.314 0.000 0.221 280 S C 1.799 176.329 174.600 -0.116 0.000 1.031 280 S CA 1.228 59.300 58.200 -0.213 0.000 0.982 280 S CB -0.399 62.493 63.200 -0.513 0.000 0.853 280 S HN 0.551 nan 8.310 nan 0.000 0.458 281 I N 2.192 122.748 120.570 -0.023 0.000 2.226 281 I HA -0.198 3.784 4.170 -0.314 0.000 0.245 281 I C 2.102 178.189 176.117 -0.050 0.000 1.100 281 I CA 0.873 62.154 61.300 -0.031 0.000 1.374 281 I CB -0.422 37.384 38.000 -0.323 0.000 1.057 281 I HN 0.212 nan 8.210 nan 0.000 0.413 282 N N 0.795 119.499 118.700 0.008 0.000 2.120 282 N HA -0.150 4.401 4.740 -0.314 0.000 0.188 282 N C 1.932 177.436 175.510 -0.010 0.000 1.024 282 N CA 1.124 54.206 53.050 0.052 0.000 0.852 282 N CB -0.387 38.129 38.487 0.049 0.000 1.003 282 N HN 0.313 nan 8.380 nan 0.000 0.424 283 L N 0.813 122.039 121.223 0.005 0.000 2.131 283 L HA -0.176 3.975 4.340 -0.314 0.000 0.210 283 L C 1.893 178.791 176.870 0.047 0.000 1.092 283 L CA 1.276 56.132 54.840 0.027 0.000 0.759 283 L CB -0.260 41.878 42.059 0.131 0.000 0.903 283 L HN 0.164 nan 8.230 nan 0.000 0.435 284 N N -0.024 118.707 118.700 0.050 0.000 2.106 284 N HA -0.140 4.411 4.740 -0.314 0.000 0.188 284 N C 1.840 177.389 175.510 0.065 0.000 1.029 284 N CA 1.686 54.784 53.050 0.080 0.000 0.848 284 N CB -0.093 38.475 38.487 0.136 0.000 1.007 284 N HN 0.334 nan 8.380 nan 0.000 0.423 285 A N 0.751 123.601 122.820 0.050 0.000 1.883 285 A HA -0.142 3.989 4.320 -0.314 0.000 0.217 285 A C 2.335 179.950 177.584 0.052 0.000 1.186 285 A CA 1.448 53.519 52.037 0.057 0.000 0.624 285 A CB -1.020 18.029 19.000 0.083 0.000 0.822 285 A HN 0.416 nan 8.150 nan 0.000 0.444 286 I N 0.138 120.725 120.570 0.029 0.000 2.151 286 I HA -0.311 3.671 4.170 -0.314 0.000 0.243 286 I C 2.019 178.189 176.117 0.088 0.000 1.080 286 I CA 1.516 62.835 61.300 0.032 0.000 1.339 286 I CB -0.381 37.585 38.000 -0.058 0.000 1.039 286 I HN 0.394 nan 8.210 nan 0.000 0.409 287 N N 0.349 119.105 118.700 0.094 0.000 2.512 287 N HA -0.094 4.458 4.740 -0.314 0.000 0.183 287 N C 1.430 176.988 175.510 0.080 0.000 1.073 287 N CA 0.678 53.791 53.050 0.105 0.000 0.911 287 N CB 0.150 38.701 38.487 0.107 0.000 0.964 287 N HN 0.357 nan 8.380 nan 0.000 0.447 288 K N 0.405 120.846 120.400 0.069 0.000 2.356 288 K HA 0.070 4.202 4.320 -0.314 0.000 0.195 288 K C 0.561 177.192 176.600 0.053 0.000 1.037 288 K CA -0.174 56.147 56.287 0.056 0.000 1.014 288 K CB -0.379 32.152 32.500 0.052 0.000 0.815 288 K HN 0.045 nan 8.250 nan 0.000 0.507 289 C N 4.474 123.811 119.300 0.062 0.000 2.437 289 C HA -0.009 4.263 4.460 -0.314 0.000 0.399 289 C C -0.591 174.428 174.990 0.049 0.000 1.478 289 C CA -1.251 57.802 59.018 0.059 0.000 1.538 289 C CB 0.292 28.076 27.740 0.074 0.000 2.506 289 C HN 0.328 nan 8.230 nan 0.000 0.603 290 P HA -0.098 nan 4.420 nan 0.000 0.220 290 P C 0.473 177.785 177.300 0.020 0.000 1.148 290 P CA 1.128 64.244 63.100 0.026 0.000 0.803 290 P CB -0.090 31.624 31.700 0.023 0.000 0.782 291 L N -0.446 120.794 121.223 0.028 0.000 2.472 291 L HA 0.031 4.183 4.340 -0.314 0.000 0.273 291 L C 1.273 178.141 176.870 -0.005 0.000 1.254 291 L CA -0.437 54.414 54.840 0.017 0.000 0.823 291 L CB -0.346 41.736 42.059 0.039 0.000 1.096 291 L HN -0.092 nan 8.230 nan 0.000 0.521 292 L N 1.384 122.583 121.223 -0.040 0.000 2.290 292 L HA 0.209 4.360 4.340 -0.314 0.000 0.284 292 L C -0.542 176.217 176.870 -0.185 0.000 1.078 292 L CA -0.222 54.559 54.840 -0.098 0.000 0.815 292 L CB 0.511 42.501 42.059 -0.115 0.000 1.162 292 L HN 0.470 nan 8.230 nan 0.000 0.435 293 K N 6.289 126.559 120.400 -0.217 0.000 2.464 293 K HA 0.335 4.466 4.320 -0.314 0.000 0.252 293 K C -1.809 174.450 176.600 -0.569 0.000 1.000 293 K CA -1.224 54.822 56.287 -0.402 0.000 0.951 293 K CB 1.165 33.666 32.500 0.001 0.000 1.183 293 K HN 0.316 nan 8.250 nan 0.000 0.445 294 P HA -0.029 nan 4.420 nan 0.000 0.245 294 P C -0.857 176.066 177.300 -0.627 0.000 1.212 294 P CA 0.267 62.882 63.100 -0.809 0.000 0.774 294 P CB 0.202 31.399 31.700 -0.839 0.000 0.999 295 W N -0.742 120.530 121.300 -0.048 0.000 2.962 295 W HA 0.697 5.169 4.660 -0.314 0.000 0.341 295 W C -0.657 175.827 176.519 -0.058 0.000 1.155 295 W CA -1.781 55.520 57.345 -0.072 0.000 1.165 295 W CB 0.887 30.283 29.460 -0.106 0.000 1.435 295 W HN -0.240 nan 8.180 nan 0.000 0.546 296 A N 1.983 124.924 122.820 0.202 0.000 2.477 296 A HA 0.421 4.552 4.320 -0.314 0.000 0.246 296 A C -0.674 176.978 177.584 0.114 0.000 1.078 296 A CA -0.046 52.054 52.037 0.105 0.000 0.770 296 A CB 0.210 19.209 19.000 -0.001 0.000 1.011 296 A HN 0.467 nan 8.150 nan 0.000 0.494 297 L N 3.389 124.704 121.223 0.152 0.000 2.435 297 L HA 0.371 4.522 4.340 -0.314 0.000 0.253 297 L C 0.752 177.749 176.870 0.212 0.000 1.087 297 L CA 0.556 55.530 54.840 0.223 0.000 0.950 297 L CB 0.355 42.638 42.059 0.373 0.000 1.304 297 L HN 0.923 nan 8.230 nan 0.000 0.453 298 T N 1.082 115.681 114.554 0.074 0.000 2.797 298 T HA 0.671 4.833 4.350 -0.314 0.000 0.267 298 T C -0.501 174.231 174.700 0.053 0.000 0.986 298 T CA -0.339 61.782 62.100 0.035 0.000 0.999 298 T CB 0.747 69.495 68.868 -0.200 0.000 1.508 298 T HN 0.114 nan 8.240 nan 0.000 0.595 299 F N -0.322 119.496 119.950 -0.219 0.000 2.556 299 F HA 0.811 5.138 4.527 -0.333 0.000 0.327 299 F C 0.115 175.666 175.800 -0.415 0.000 1.059 299 F CA -1.129 56.556 58.000 -0.525 0.000 0.953 299 F CB 1.672 39.981 39.000 -1.153 0.000 1.227 299 F HN 0.362 nan 8.300 nan 0.000 0.478 300 S N 1.627 117.195 115.700 -0.220 0.000 2.606 300 S HA 0.376 4.658 4.470 -0.314 0.000 0.156 300 S C -1.606 173.129 174.600 0.226 0.000 1.308 300 S CA -0.457 57.727 58.200 -0.026 0.000 1.228 300 S CB -0.744 62.442 63.200 -0.023 0.000 1.568 300 S HN 0.518 nan 8.310 nan 0.000 0.397 301 Y N 0.234 120.718 120.300 0.307 0.000 2.316 301 Y HA 0.725 5.084 4.550 -0.319 0.000 0.324 301 Y C 1.411 177.403 175.900 0.154 0.000 1.267 301 Y CA -0.271 57.950 58.100 0.202 0.000 1.311 301 Y CB 0.755 39.310 38.460 0.158 0.000 1.267 301 Y HN 0.387 nan 8.280 nan 0.000 0.516 302 G N 0.601 109.574 108.800 0.288 0.000 2.451 302 G HA2 0.047 3.818 3.960 -0.314 0.000 0.188 302 G HA3 0.047 3.818 3.960 -0.314 0.000 0.188 302 G C 1.322 176.305 174.900 0.138 0.000 1.512 302 G CA -0.211 44.993 45.100 0.172 0.000 0.679 302 G HN 0.487 nan 8.290 nan 0.000 0.640 303 R N 0.508 121.066 120.500 0.097 0.000 2.081 303 R HA 0.065 4.216 4.340 -0.314 0.000 0.235 303 R C 2.696 179.022 176.300 0.043 0.000 1.131 303 R CA 1.381 57.520 56.100 0.065 0.000 0.960 303 R CB -0.273 30.048 30.300 0.035 0.000 0.856 303 R HN 0.338 nan 8.270 nan 0.000 0.436 304 A N -0.324 122.492 122.820 -0.006 0.000 2.216 304 A HA -0.083 4.049 4.320 -0.314 0.000 0.214 304 A C 1.587 179.186 177.584 0.026 0.000 1.160 304 A CA 0.997 52.978 52.037 -0.094 0.000 0.725 304 A CB 0.019 18.758 19.000 -0.436 0.000 0.784 304 A HN 0.212 nan 8.150 nan 0.000 0.472 305 L N -2.292 119.011 121.223 0.133 0.000 2.749 305 L HA 0.195 4.347 4.340 -0.314 0.000 0.242 305 L C 1.896 178.898 176.870 0.220 0.000 1.103 305 L CA 0.979 55.940 54.840 0.201 0.000 0.906 305 L CB 0.228 42.466 42.059 0.299 0.000 1.228 305 L HN 0.428 nan 8.230 nan 0.000 0.517 306 Q N -1.834 118.058 119.800 0.153 0.000 2.280 306 Q HA 0.310 4.462 4.340 -0.314 0.000 0.244 306 Q C 2.064 178.158 176.000 0.157 0.000 0.847 306 Q CA 0.541 56.437 55.803 0.154 0.000 0.945 306 Q CB 0.274 29.108 28.738 0.161 0.000 1.115 306 Q HN 0.302 nan 8.270 nan 0.000 0.513 307 A N 1.509 124.395 122.820 0.111 0.000 1.882 307 A HA -0.328 3.803 4.320 -0.314 0.000 0.220 307 A C 2.244 179.885 177.584 0.095 0.000 1.253 307 A CA 2.477 54.564 52.037 0.083 0.000 0.664 307 A CB -1.058 17.970 19.000 0.046 0.000 0.838 307 A HN 0.281 nan 8.150 nan 0.000 0.460 308 S N -0.826 114.930 115.700 0.093 0.000 2.368 308 S HA -0.018 4.263 4.470 -0.314 0.000 0.225 308 S C 2.301 176.982 174.600 0.135 0.000 1.030 308 S CA 1.372 59.630 58.200 0.096 0.000 0.999 308 S CB -0.600 62.649 63.200 0.082 0.000 0.844 308 S HN 0.880 nan 8.310 nan 0.000 0.459 309 A N 1.563 124.483 122.820 0.167 0.000 1.841 309 A HA -0.133 3.998 4.320 -0.314 0.000 0.216 309 A C 2.119 179.870 177.584 0.278 0.000 1.199 309 A CA 1.823 53.983 52.037 0.207 0.000 0.621 309 A CB -1.159 17.955 19.000 0.190 0.000 0.835 309 A HN 0.439 nan 8.150 nan 0.000 0.445 310 L N -0.216 121.187 121.223 0.299 0.000 2.064 310 L HA -0.260 3.891 4.340 -0.314 0.000 0.216 310 L C 2.407 179.420 176.870 0.237 0.000 1.077 310 L CA 2.673 57.677 54.840 0.273 0.000 0.766 310 L CB -0.357 41.760 42.059 0.096 0.000 0.890 310 L HN 0.441 nan 8.230 nan 0.000 0.435 311 K N -0.949 119.545 120.400 0.157 0.000 2.025 311 K HA -0.123 4.009 4.320 -0.314 0.000 0.207 311 K C 1.949 178.623 176.600 0.124 0.000 1.049 311 K CA 1.319 57.667 56.287 0.102 0.000 0.933 311 K CB -0.249 32.294 32.500 0.073 0.000 0.714 311 K HN 0.480 nan 8.250 nan 0.000 0.438 312 A N 0.135 123.054 122.820 0.164 0.000 2.121 312 A HA -0.162 3.969 4.320 -0.314 0.000 0.218 312 A C 1.722 179.455 177.584 0.247 0.000 1.154 312 A CA 0.966 53.103 52.037 0.167 0.000 0.679 312 A CB -0.586 18.509 19.000 0.158 0.000 0.795 312 A HN 0.619 nan 8.150 nan 0.000 0.458 313 W N -0.014 121.335 121.300 0.083 0.000 2.463 313 W HA 0.226 4.722 4.660 -0.274 0.000 0.316 313 W C 1.702 178.260 176.519 0.065 0.000 1.170 313 W CA 1.749 59.159 57.345 0.109 0.000 1.355 313 W CB -0.709 28.844 29.460 0.155 0.000 1.159 313 W HN 0.658 nan 8.180 nan 0.000 0.487 314 G N -0.160 108.559 108.800 -0.134 0.000 2.186 314 G HA2 -0.137 3.634 3.960 -0.314 0.000 0.266 314 G HA3 -0.137 3.634 3.960 -0.314 0.000 0.266 314 G C 1.380 175.847 174.900 -0.722 0.000 0.982 314 G CA 1.502 46.392 45.100 -0.349 0.000 0.670 314 G HN 1.634 nan 8.290 nan 0.000 0.533 315 G N -1.256 106.580 108.800 -1.607 0.000 2.258 315 G HA2 -0.194 3.578 3.960 -0.314 0.000 0.233 315 G HA3 -0.194 3.578 3.960 -0.314 0.000 0.233 315 G C 0.436 174.886 174.900 -0.749 0.000 1.006 315 G CA 0.741 44.920 45.100 -1.535 0.000 0.620 315 G HN 1.289 nan 8.290 nan 0.000 0.511 316 K N 1.501 121.635 120.400 -0.444 0.000 2.383 316 K HA 0.356 4.487 4.320 -0.314 0.000 0.286 316 K C 1.018 177.692 176.600 0.123 0.000 1.051 316 K CA -0.256 55.960 56.287 -0.118 0.000 0.974 316 K CB 1.528 33.996 32.500 -0.054 0.000 0.968 316 K HN 0.339 nan 8.250 nan 0.000 0.475 317 K N 2.074 122.517 120.400 0.072 0.000 2.147 317 K HA -0.157 3.974 4.320 -0.314 0.000 0.205 317 K C 1.459 178.210 176.600 0.251 0.000 1.049 317 K CA 1.301 57.685 56.287 0.161 0.000 0.936 317 K CB 0.327 32.798 32.500 -0.048 0.000 0.722 317 K HN 0.618 nan 8.250 nan 0.000 0.446 318 E N 0.249 120.540 120.200 0.151 0.000 2.338 318 E HA -0.175 3.987 4.350 -0.314 0.000 0.197 318 E C 0.734 177.434 176.600 0.166 0.000 1.007 318 E CA 0.909 57.389 56.400 0.133 0.000 0.849 318 E CB -0.224 29.523 29.700 0.079 0.000 0.774 318 E HN 0.178 nan 8.360 nan 0.000 0.506 319 N N 0.820 119.654 118.700 0.224 0.000 2.383 319 N HA 0.035 4.587 4.740 -0.314 0.000 0.192 319 N C 1.553 177.240 175.510 0.294 0.000 1.141 319 N CA -0.040 53.156 53.050 0.243 0.000 0.851 319 N CB 0.059 38.700 38.487 0.256 0.000 0.976 319 N HN 0.180 nan 8.380 nan 0.000 0.465 320 L N 1.035 122.442 121.223 0.307 0.000 1.997 320 L HA -0.236 3.916 4.340 -0.314 0.000 0.216 320 L C 1.969 178.913 176.870 0.124 0.000 1.074 320 L CA 1.873 56.848 54.840 0.225 0.000 0.763 320 L CB -0.134 42.054 42.059 0.217 0.000 0.890 320 L HN -0.135 nan 8.230 nan 0.000 0.434 321 K N -0.173 120.296 120.400 0.115 0.000 2.002 321 K HA -0.043 4.088 4.320 -0.314 0.000 0.209 321 K C 2.121 178.774 176.600 0.088 0.000 1.048 321 K CA 1.624 57.961 56.287 0.083 0.000 0.930 321 K CB -0.900 31.644 32.500 0.074 0.000 0.714 321 K HN 0.496 nan 8.250 nan 0.000 0.438 322 A N 0.588 123.471 122.820 0.105 0.000 1.940 322 A HA -0.154 3.978 4.320 -0.314 0.000 0.219 322 A C 2.311 179.966 177.584 0.119 0.000 1.176 322 A CA 2.198 54.296 52.037 0.103 0.000 0.631 322 A CB -0.936 18.128 19.000 0.108 0.000 0.814 322 A HN 0.328 nan 8.150 nan 0.000 0.446 323 A N -0.718 122.191 122.820 0.149 0.000 1.855 323 A HA -0.192 3.940 4.320 -0.314 0.000 0.215 323 A C 2.112 179.768 177.584 0.120 0.000 1.191 323 A CA 1.558 53.692 52.037 0.160 0.000 0.613 323 A CB -0.650 18.470 19.000 0.199 0.000 0.829 323 A HN 0.628 nan 8.150 nan 0.000 0.442 324 Q N -1.032 118.818 119.800 0.083 0.000 2.181 324 Q HA -0.233 3.919 4.340 -0.314 0.000 0.205 324 Q C 2.013 178.085 176.000 0.119 0.000 0.980 324 Q CA 1.532 57.393 55.803 0.097 0.000 0.862 324 Q CB -0.153 28.614 28.738 0.048 0.000 0.905 324 Q HN 0.701 nan 8.270 nan 0.000 0.429 325 E N 1.042 121.293 120.200 0.084 0.000 2.110 325 E HA -0.187 3.975 4.350 -0.314 0.000 0.193 325 E C 1.691 178.325 176.600 0.057 0.000 0.988 325 E CA 1.120 57.554 56.400 0.057 0.000 0.804 325 E CB 0.117 29.849 29.700 0.052 0.000 0.745 325 E HN 0.250 nan 8.360 nan 0.000 0.458 326 E N -0.629 119.625 120.200 0.089 0.000 2.106 326 E HA -0.182 3.980 4.350 -0.314 0.000 0.192 326 E C 1.946 178.608 176.600 0.104 0.000 0.984 326 E CA 0.926 57.379 56.400 0.089 0.000 0.806 326 E CB -0.516 29.250 29.700 0.110 0.000 0.750 326 E HN 0.420 nan 8.360 nan 0.000 0.458 327 Y N 1.920 122.224 120.300 0.007 0.000 2.133 327 Y HA -0.187 4.204 4.550 -0.264 0.000 0.287 327 Y C 2.288 178.178 175.900 -0.017 0.000 1.134 327 Y CA 1.029 59.122 58.100 -0.011 0.000 1.133 327 Y CB -0.632 37.805 38.460 -0.039 0.000 0.987 327 Y HN -0.226 nan 8.280 nan 0.000 0.502 328 V N 0.884 120.627 119.914 -0.285 0.000 2.453 328 V HA -0.333 3.598 4.120 -0.314 0.000 0.252 328 V C 2.395 178.352 176.094 -0.229 0.000 1.068 328 V CA 2.326 64.415 62.300 -0.351 0.000 1.070 328 V CB -0.738 31.001 31.823 -0.140 0.000 0.664 328 V HN 0.280 nan 8.190 nan 0.000 0.461 329 K N -0.221 120.107 120.400 -0.120 0.000 2.002 329 K HA -0.149 3.983 4.320 -0.314 0.000 0.209 329 K C 2.358 178.897 176.600 -0.102 0.000 1.048 329 K CA 1.303 57.549 56.287 -0.069 0.000 0.930 329 K CB -0.164 32.327 32.500 -0.014 0.000 0.714 329 K HN 0.198 nan 8.250 nan 0.000 0.438 330 R N -0.053 120.377 120.500 -0.117 0.000 2.092 330 R HA 0.026 4.178 4.340 -0.314 0.000 0.231 330 R C 2.177 178.327 176.300 -0.250 0.000 1.119 330 R CA 1.336 57.349 56.100 -0.145 0.000 0.970 330 R CB -1.078 29.186 30.300 -0.060 0.000 0.864 330 R HN 0.295 nan 8.270 nan 0.000 0.440 331 A N 1.075 123.705 122.820 -0.317 0.000 1.902 331 A HA -0.094 4.037 4.320 -0.314 0.000 0.217 331 A C 2.354 179.810 177.584 -0.214 0.000 1.181 331 A CA 1.158 53.006 52.037 -0.315 0.000 0.623 331 A CB -0.555 18.159 19.000 -0.478 0.000 0.818 331 A HN 0.201 nan 8.150 nan 0.000 0.443 332 L N -0.880 120.236 121.223 -0.179 0.000 2.093 332 L HA -0.148 4.004 4.340 -0.314 0.000 0.208 332 L C 3.076 179.888 176.870 -0.097 0.000 1.085 332 L CA 0.960 55.742 54.840 -0.097 0.000 0.755 332 L CB -0.516 41.505 42.059 -0.064 0.000 0.904 332 L HN 0.422 nan 8.230 nan 0.000 0.435 333 A N 0.132 122.861 122.820 -0.152 0.000 1.902 333 A HA -0.187 3.945 4.320 -0.314 0.000 0.217 333 A C 2.033 179.347 177.584 -0.450 0.000 1.181 333 A CA 1.770 53.654 52.037 -0.255 0.000 0.623 333 A CB -0.474 18.343 19.000 -0.306 0.000 0.818 333 A HN 0.441 nan 8.150 nan 0.000 0.443 334 N N -0.496 117.926 118.700 -0.463 0.000 2.446 334 N HA -0.056 4.496 4.740 -0.314 0.000 0.179 334 N C 1.817 177.175 175.510 -0.253 0.000 1.054 334 N CA 1.102 53.793 53.050 -0.599 0.000 0.905 334 N CB -0.002 37.690 38.487 -1.326 0.000 0.973 334 N HN 0.481 nan 8.380 nan 0.000 0.448 335 S N 0.737 116.393 115.700 -0.073 0.000 2.406 335 S HA 0.102 4.384 4.470 -0.314 0.000 0.228 335 S C 1.946 176.595 174.600 0.082 0.000 1.020 335 S CA 0.392 58.670 58.200 0.131 0.000 0.965 335 S CB 0.040 63.289 63.200 0.081 0.000 0.798 335 S HN 0.183 nan 8.310 nan 0.000 0.488 336 L N 0.947 122.189 121.223 0.031 0.000 2.044 336 L HA 0.056 4.207 4.340 -0.314 0.000 0.205 336 L C 3.029 179.946 176.870 0.079 0.000 1.075 336 L CA 1.075 55.957 54.840 0.071 0.000 0.747 336 L CB -0.816 41.317 42.059 0.125 0.000 0.903 336 L HN 0.393 nan 8.230 nan 0.000 0.435 337 A N 0.267 123.098 122.820 0.019 0.000 1.892 337 A HA -0.305 3.826 4.320 -0.314 0.000 0.218 337 A C 2.307 179.945 177.584 0.089 0.000 1.188 337 A CA 1.930 53.987 52.037 0.033 0.000 0.631 337 A CB -1.357 17.578 19.000 -0.107 0.000 0.822 337 A HN 0.726 nan 8.150 nan 0.000 0.447 338 C N -1.573 117.804 119.300 0.129 0.000 2.514 338 C HA 0.250 4.522 4.460 -0.314 0.000 0.289 338 C C 1.572 176.631 174.990 0.115 0.000 1.458 338 C CA 0.674 59.790 59.018 0.163 0.000 1.669 338 C CB -1.751 26.124 27.740 0.226 0.000 1.613 338 C HN 0.625 nan 8.230 nan 0.000 0.594 339 Q N -0.466 119.392 119.800 0.097 0.000 2.126 339 Q HA 0.253 4.404 4.340 -0.314 0.000 0.233 339 Q C 1.429 177.474 176.000 0.074 0.000 0.788 339 Q CA 0.506 56.355 55.803 0.077 0.000 0.968 339 Q CB 0.985 29.763 28.738 0.067 0.000 1.163 339 Q HN 0.730 nan 8.270 nan 0.000 0.471 340 G N 2.253 111.105 108.800 0.086 0.000 2.176 340 G HA2 -0.289 3.482 3.960 -0.314 0.000 0.252 340 G HA3 -0.289 3.482 3.960 -0.314 0.000 0.252 340 G C 0.330 175.277 174.900 0.079 0.000 1.024 340 G CA 0.611 45.760 45.100 0.082 0.000 0.755 340 G HN 0.280 nan 8.290 nan 0.000 0.507 341 K N -0.765 119.692 120.400 0.095 0.000 2.478 341 K HA 0.211 4.342 4.320 -0.314 0.000 0.205 341 K C 0.422 177.101 176.600 0.132 0.000 1.033 341 K CA -0.854 55.484 56.287 0.086 0.000 1.091 341 K CB 0.990 33.530 32.500 0.067 0.000 0.844 341 K HN 0.289 nan 8.250 nan 0.000 0.507 342 Y N 3.806 124.102 120.300 -0.006 0.000 2.702 342 Y HA -0.111 4.254 4.550 -0.309 0.000 0.336 342 Y C 0.953 176.838 175.900 -0.025 0.000 1.235 342 Y CA -0.067 58.021 58.100 -0.021 0.000 1.492 342 Y CB 0.321 38.762 38.460 -0.032 0.000 1.308 342 Y HN 0.203 nan 8.280 nan 0.000 0.589 343 T N 4.474 118.719 114.554 -0.515 0.000 2.852 343 T HA 0.522 4.683 4.350 -0.314 0.000 0.281 343 T C -2.348 171.714 174.700 -1.063 0.000 0.993 343 T CA -1.785 59.998 62.100 -0.527 0.000 0.933 343 T CB 0.868 69.579 68.868 -0.262 0.000 1.187 343 T HN 0.463 nan 8.240 nan 0.000 0.559 344 P HA 0.000 nan 4.420 nan 0.000 0.216 344 P CA 0.000 62.827 63.100 -0.455 0.000 0.800 344 P CB 0.000 31.562 31.700 -0.230 0.000 0.726