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 3dlt_1_A DATA FIRST_RESID 3 DATA SEQUENCE FRKPQPFEYE GTDTGVVLLH AYTGSPNDMN FMARALQRSG YGVYVPLFSG DATA SEQUENCE HGTVEPLDIL TKGNPDIWWA ESSAAVAHMT AKYAKVFVFG LSLGGIFAMK DATA SEQUENCE ALETLPGITA GGVFSSPILP GKHHLVPGFL KYAEYMNRLA GKSDESTQIL DATA SEQUENCE AYLPGQLAAI DQFATTVAAD LNLVKQPTFI GQAGQDELVD GRLAYQLRDA DATA SEQUENCE LINAARVDFH WYDDAKHVIT VNSAHHALEE DVIAFMQQE 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.777 175.800 -0.038 0.000 0.967 3 F CA 0.000 57.968 58.000 -0.053 0.000 1.383 3 F CB 0.000 38.956 39.000 -0.073 0.000 1.145 4 R N 4.830 124.891 120.500 -0.733 0.000 2.297 4 R HA 0.402 4.767 4.340 0.041 0.000 0.308 4 R C -0.651 175.050 176.300 -0.997 0.000 1.029 4 R CA -1.003 54.710 56.100 -0.646 0.000 0.929 4 R CB 1.467 31.550 30.300 -0.361 0.000 1.046 4 R HN 0.559 nan 8.270 nan 0.000 0.461 5 K N 4.617 124.689 120.400 -0.548 0.000 2.378 5 K HA 0.125 4.469 4.320 0.041 0.000 0.288 5 K C -2.010 174.471 176.600 -0.198 0.000 1.057 5 K CA -1.385 54.728 56.287 -0.289 0.000 0.971 5 K CB 0.428 32.913 32.500 -0.025 0.000 0.975 5 K HN 0.303 nan 8.250 nan 0.000 0.475 6 P HA -0.005 nan 4.420 nan 0.000 0.271 6 P C -0.683 176.594 177.300 -0.038 0.000 1.226 6 P CA -0.057 62.978 63.100 -0.107 0.000 0.765 6 P CB 0.821 32.459 31.700 -0.103 0.000 0.835 7 Q N 3.859 123.651 119.800 -0.013 0.000 2.193 7 Q HA 0.405 4.770 4.340 0.041 0.000 0.246 7 Q C -2.035 174.005 176.000 0.068 0.000 0.959 7 Q CA -1.930 53.886 55.803 0.023 0.000 0.904 7 Q CB 0.408 29.160 28.738 0.024 0.000 1.238 7 Q HN 0.410 nan 8.270 nan 0.000 0.469 8 P HA 0.159 nan 4.420 nan 0.000 0.272 8 P C -0.900 176.468 177.300 0.113 0.000 1.223 8 P CA 0.097 63.177 63.100 -0.033 0.000 0.784 8 P CB 0.274 31.913 31.700 -0.102 0.000 0.923 9 F N -1.687 118.195 119.950 -0.113 0.000 2.643 9 F HA 0.779 5.330 4.527 0.040 0.000 0.314 9 F C -1.031 174.739 175.800 -0.049 0.000 1.096 9 F CA -1.400 56.554 58.000 -0.077 0.000 0.953 9 F CB 1.926 40.841 39.000 -0.141 0.000 1.345 9 F HN 0.325 nan 8.300 nan 0.000 0.468 10 E N 1.154 121.432 120.200 0.130 0.000 2.308 10 E HA 0.454 4.828 4.350 0.041 0.000 0.275 10 E C -2.293 174.407 176.600 0.166 0.000 0.890 10 E CA -0.777 55.679 56.400 0.093 0.000 0.754 10 E CB 1.733 31.557 29.700 0.207 0.000 1.207 10 E HN 0.615 nan 8.360 nan 0.000 0.426 11 Y N 1.661 122.102 120.300 0.235 0.000 2.352 11 Y HA 0.324 4.899 4.550 0.041 0.000 0.339 11 Y C 0.254 176.261 175.900 0.178 0.000 0.992 11 Y CA -1.224 56.992 58.100 0.193 0.000 1.100 11 Y CB 1.285 39.853 38.460 0.180 0.000 1.192 11 Y HN 0.391 nan 8.280 nan 0.000 0.458 12 E N 1.386 121.779 120.200 0.323 0.000 2.366 12 E HA 0.477 4.851 4.350 0.041 0.000 0.266 12 E C 0.300 177.053 176.600 0.255 0.000 1.051 12 E CA -0.064 56.504 56.400 0.280 0.000 0.884 12 E CB 1.583 31.398 29.700 0.192 0.000 1.006 12 E HN 0.906 nan 8.360 nan 0.000 0.417 13 G N 0.049 109.050 108.800 0.335 0.000 3.243 13 G HA2 0.450 4.434 3.960 0.041 0.000 0.248 13 G HA3 0.450 4.434 3.960 0.041 0.000 0.248 13 G C 0.346 175.449 174.900 0.339 0.000 1.267 13 G CA 0.297 45.541 45.100 0.240 0.000 0.906 13 G HN 0.482 nan 8.290 nan 0.000 0.592 14 T N -2.795 111.925 114.554 0.276 0.000 3.393 14 T HA 0.160 4.534 4.350 0.041 0.000 0.231 14 T C 1.409 176.294 174.700 0.308 0.000 0.983 14 T CA 1.313 63.552 62.100 0.233 0.000 1.272 14 T CB -0.090 68.844 68.868 0.109 0.000 1.214 14 T HN 0.449 nan 8.240 nan 0.000 0.368 15 D N 1.291 121.831 120.400 0.233 0.000 2.262 15 D HA 0.071 4.735 4.640 0.041 0.000 0.212 15 D C 0.195 176.685 176.300 0.316 0.000 0.964 15 D CA 0.672 54.816 54.000 0.239 0.000 0.875 15 D CB -0.061 40.830 40.800 0.152 0.000 0.996 15 D HN 0.390 nan 8.370 nan 0.000 0.497 16 T N -0.015 114.681 114.554 0.236 0.000 2.848 16 T HA 0.610 4.985 4.350 0.041 0.000 0.285 16 T C -0.205 174.390 174.700 -0.175 0.000 0.995 16 T CA -0.625 61.592 62.100 0.196 0.000 0.970 16 T CB 2.072 71.175 68.868 0.392 0.000 0.976 16 T HN 0.220 nan 8.240 nan 0.000 0.441 17 G N 0.917 109.543 108.800 -0.289 0.000 2.498 17 G HA2 0.698 4.682 3.960 0.041 0.000 0.312 17 G HA3 0.698 4.682 3.960 0.041 0.000 0.312 17 G C -1.441 173.440 174.900 -0.032 0.000 1.230 17 G CA -0.665 44.140 45.100 -0.492 0.000 0.968 17 G HN 0.687 nan 8.290 nan 0.000 0.481 18 V N 0.701 120.616 119.914 0.001 0.000 2.623 18 V HA 0.404 4.549 4.120 0.041 0.000 0.304 18 V C -0.342 175.815 176.094 0.104 0.000 1.054 18 V CA -0.729 61.635 62.300 0.106 0.000 0.882 18 V CB 1.724 33.604 31.823 0.094 0.000 1.002 18 V HN 0.599 nan 8.190 nan 0.000 0.424 19 V N 6.139 126.117 119.914 0.107 0.000 2.439 19 V HA 0.505 4.650 4.120 0.041 0.000 0.282 19 V C -0.212 175.907 176.094 0.042 0.000 1.039 19 V CA -0.389 61.946 62.300 0.059 0.000 0.913 19 V CB 1.518 33.380 31.823 0.065 0.000 0.983 19 V HN 0.635 nan 8.190 nan 0.000 0.460 20 L N 6.311 127.504 121.223 -0.050 0.000 2.349 20 L HA 0.581 4.946 4.340 0.041 0.000 0.278 20 L C -0.839 175.943 176.870 -0.147 0.000 0.996 20 L CA -0.388 54.436 54.840 -0.028 0.000 0.825 20 L CB 1.736 43.779 42.059 -0.025 0.000 1.243 20 L HN 0.433 nan 8.230 nan 0.000 0.412 21 L N 3.173 124.344 121.223 -0.085 0.000 2.313 21 L HA 0.439 4.803 4.340 0.041 0.000 0.283 21 L C 0.045 176.889 176.870 -0.043 0.000 1.013 21 L CA -0.921 53.838 54.840 -0.135 0.000 0.816 21 L CB 1.282 43.423 42.059 0.137 0.000 1.236 21 L HN 0.618 nan 8.230 nan 0.000 0.419 22 H N 2.133 121.126 119.070 -0.129 0.000 2.408 22 H HA 0.718 5.297 4.556 0.039 0.000 0.345 22 H C -0.064 175.294 175.328 0.050 0.000 1.547 22 H CA -0.505 55.498 56.048 -0.075 0.000 1.447 22 H CB 0.451 30.094 29.762 -0.198 0.000 1.686 22 H HN 0.621 nan 8.280 nan 0.000 0.625 23 A N -0.144 122.869 122.820 0.321 0.000 2.304 23 A HA 0.265 4.609 4.320 0.041 0.000 0.271 23 A C -0.913 176.819 177.584 0.247 0.000 1.091 23 A CA -0.554 51.618 52.037 0.225 0.000 0.812 23 A CB -0.310 18.783 19.000 0.155 0.000 1.056 23 A HN 0.699 nan 8.150 nan 0.000 0.489 24 Y N 1.757 122.061 120.300 0.007 0.000 2.526 24 Y HA 0.250 4.815 4.550 0.025 0.000 0.330 24 Y C 1.679 177.577 175.900 -0.003 0.000 1.156 24 Y CA 1.172 59.285 58.100 0.022 0.000 1.419 24 Y CB -0.017 38.438 38.460 -0.009 0.000 1.250 24 Y HN 1.495 nan 8.280 nan 0.000 0.540 25 T N 0.693 115.107 114.554 -0.234 0.000 7.578 25 T HA -0.219 4.155 4.350 0.041 0.000 0.299 25 T C 0.542 174.954 174.700 -0.479 0.000 2.097 25 T CA 0.988 62.649 62.100 -0.731 0.000 3.248 25 T CB -2.095 65.874 68.868 -1.498 0.000 2.014 25 T HN 1.254 nan 8.240 nan 0.000 1.198 26 G N 0.578 109.296 108.800 -0.136 0.000 2.574 26 G HA2 0.727 4.711 3.960 0.041 0.000 0.248 26 G HA3 0.727 4.711 3.960 0.041 0.000 0.248 26 G C 0.029 174.647 174.900 -0.469 0.000 1.422 26 G CA 0.126 45.099 45.100 -0.212 0.000 1.051 26 G HN 1.874 nan 8.290 nan 0.000 0.560 27 S N -2.267 112.974 115.700 -0.765 0.000 2.661 27 S HA 0.454 4.949 4.470 0.041 0.000 0.268 27 S C -2.635 171.595 174.600 -0.618 0.000 1.162 27 S CA -0.639 57.003 58.200 -0.929 0.000 0.817 27 S CB 1.349 64.357 63.200 -0.320 0.000 1.141 27 S HN 0.144 nan 8.310 nan 0.000 0.477 28 P HA -0.046 nan 4.420 nan 0.000 0.220 28 P C 0.820 178.127 177.300 0.012 0.000 1.144 28 P CA 1.503 64.575 63.100 -0.046 0.000 0.800 28 P CB -0.469 31.288 31.700 0.096 0.000 0.772 29 N N -0.695 117.945 118.700 -0.100 0.000 2.205 29 N HA -0.170 4.595 4.740 0.041 0.000 0.186 29 N C 1.096 176.481 175.510 -0.208 0.000 1.015 29 N CA 0.823 53.779 53.050 -0.157 0.000 0.862 29 N CB -0.482 37.903 38.487 -0.171 0.000 0.986 29 N HN 0.181 nan 8.380 nan 0.000 0.429 30 D N 0.314 120.611 120.400 -0.172 0.000 2.228 30 D HA -0.134 4.530 4.640 0.041 0.000 0.203 30 D C 1.240 177.444 176.300 -0.159 0.000 0.988 30 D CA 1.087 54.992 54.000 -0.159 0.000 0.864 30 D CB 0.011 40.769 40.800 -0.071 0.000 0.928 30 D HN 0.321 nan 8.370 nan 0.000 0.469 31 M N -0.030 119.516 119.600 -0.090 0.000 2.356 31 M HA 0.112 4.616 4.480 0.041 0.000 0.262 31 M C 0.907 177.230 176.300 0.040 0.000 1.097 31 M CA -0.040 55.247 55.300 -0.021 0.000 0.991 31 M CB 0.102 32.702 32.600 -0.000 0.000 1.450 31 M HN -0.144 nan 8.290 nan 0.000 0.495 32 N N 1.002 119.649 118.700 -0.088 0.000 2.084 32 N HA -0.093 4.672 4.740 0.041 0.000 0.190 32 N C 1.371 176.907 175.510 0.044 0.000 1.030 32 N CA 1.500 54.514 53.050 -0.059 0.000 0.849 32 N CB -0.235 38.074 38.487 -0.297 0.000 1.012 32 N HN 0.190 nan 8.380 nan 0.000 0.423 33 F N 0.641 120.516 119.950 -0.124 0.000 2.113 33 F HA 0.016 4.569 4.527 0.042 0.000 0.297 33 F C 2.307 178.053 175.800 -0.092 0.000 1.103 33 F CA 0.489 58.374 58.000 -0.191 0.000 1.248 33 F CB -1.107 37.583 39.000 -0.517 0.000 0.999 33 F HN 0.005 nan 8.300 nan 0.000 0.475 34 M N 0.995 120.645 119.600 0.083 0.000 2.067 34 M HA -0.085 4.419 4.480 0.041 0.000 0.260 34 M C 2.327 178.685 176.300 0.097 0.000 1.069 34 M CA 2.039 57.347 55.300 0.013 0.000 1.117 34 M CB -1.071 31.475 32.600 -0.089 0.000 1.334 34 M HN 0.060 nan 8.290 nan 0.000 0.407 35 A N 0.563 123.489 122.820 0.176 0.000 1.884 35 A HA -0.256 4.088 4.320 0.041 0.000 0.219 35 A C 2.237 180.086 177.584 0.440 0.000 1.197 35 A CA 2.269 54.500 52.037 0.324 0.000 0.637 35 A CB -0.808 18.458 19.000 0.443 0.000 0.827 35 A HN 0.565 nan 8.150 nan 0.000 0.450 36 R N -0.658 120.064 120.500 0.369 0.000 2.096 36 R HA -0.046 4.318 4.340 0.041 0.000 0.235 36 R C 2.436 178.803 176.300 0.113 0.000 1.127 36 R CA 1.398 57.613 56.100 0.192 0.000 0.968 36 R CB -1.282 29.100 30.300 0.136 0.000 0.861 36 R HN 0.574 nan 8.270 nan 0.000 0.440 37 A N 1.155 124.046 122.820 0.117 0.000 1.902 37 A HA -0.099 4.245 4.320 0.041 0.000 0.217 37 A C 2.374 180.018 177.584 0.100 0.000 1.181 37 A CA 1.099 53.184 52.037 0.080 0.000 0.623 37 A CB -0.520 18.512 19.000 0.053 0.000 0.818 37 A HN 0.194 nan 8.150 nan 0.000 0.443 38 L N -1.026 120.281 121.223 0.141 0.000 2.093 38 L HA -0.205 4.159 4.340 0.041 0.000 0.208 38 L C 2.850 179.869 176.870 0.249 0.000 1.085 38 L CA 1.617 56.601 54.840 0.240 0.000 0.755 38 L CB -0.521 41.645 42.059 0.178 0.000 0.904 38 L HN 0.558 nan 8.230 nan 0.000 0.435 39 Q N 0.420 120.326 119.800 0.176 0.000 2.084 39 Q HA -0.211 4.153 4.340 0.041 0.000 0.202 39 Q C 2.363 178.357 176.000 -0.010 0.000 0.978 39 Q CA 1.475 57.316 55.803 0.063 0.000 0.844 39 Q CB 0.074 28.738 28.738 -0.124 0.000 0.898 39 Q HN 0.407 nan 8.270 nan 0.000 0.426 40 R N -0.448 120.048 120.500 -0.007 0.000 2.152 40 R HA -0.040 4.324 4.340 0.041 0.000 0.232 40 R C 1.649 177.923 176.300 -0.044 0.000 1.117 40 R CA 1.225 57.308 56.100 -0.027 0.000 0.981 40 R CB 0.027 30.320 30.300 -0.011 0.000 0.870 40 R HN 0.077 nan 8.270 nan 0.000 0.451 41 S N -0.611 115.068 115.700 -0.035 0.000 2.660 41 S HA 0.173 4.667 4.470 0.041 0.000 0.227 41 S C 0.897 175.256 174.600 -0.401 0.000 0.948 41 S CA 0.490 58.601 58.200 -0.148 0.000 0.948 41 S CB 1.109 64.282 63.200 -0.044 0.000 0.779 41 S HN 0.648 nan 8.310 nan 0.000 0.487 42 G N 0.758 109.402 108.800 -0.258 0.000 2.141 42 G HA2 -0.260 3.724 3.960 0.041 0.000 0.242 42 G HA3 -0.260 3.724 3.960 0.041 0.000 0.242 42 G C -0.226 174.519 174.900 -0.258 0.000 0.982 42 G CA -0.302 44.642 45.100 -0.261 0.000 0.662 42 G HN 0.480 nan 8.290 nan 0.000 0.527 43 Y N 0.720 121.014 120.300 -0.010 0.000 2.320 43 Y HA 0.556 5.131 4.550 0.041 0.000 0.324 43 Y C 1.313 177.199 175.900 -0.023 0.000 1.190 43 Y CA -0.201 57.876 58.100 -0.039 0.000 1.215 43 Y CB 1.132 39.565 38.460 -0.044 0.000 1.221 43 Y HN 0.268 nan 8.280 nan 0.000 0.486 44 G N 1.040 109.847 108.800 0.012 0.000 2.467 44 G HA2 0.503 4.488 3.960 0.041 0.000 0.257 44 G HA3 0.503 4.488 3.960 0.041 0.000 0.257 44 G C -1.292 173.622 174.900 0.024 0.000 1.227 44 G CA -0.399 44.673 45.100 -0.046 0.000 0.835 44 G HN 0.467 nan 8.290 nan 0.000 0.556 45 V N 1.465 121.461 119.914 0.137 0.000 2.888 45 V HA 0.494 4.639 4.120 0.041 0.000 0.309 45 V C -1.464 174.651 176.094 0.036 0.000 1.114 45 V CA -0.875 61.471 62.300 0.077 0.000 0.940 45 V CB 1.862 33.755 31.823 0.116 0.000 1.021 45 V HN 0.753 nan 8.190 nan 0.000 0.426 46 Y N 3.436 123.633 120.300 -0.172 0.000 2.386 46 Y HA 0.749 5.324 4.550 0.042 0.000 0.334 46 Y C -1.045 174.635 175.900 -0.368 0.000 1.002 46 Y CA -1.224 56.728 58.100 -0.247 0.000 1.068 46 Y CB 2.241 40.685 38.460 -0.026 0.000 1.203 46 Y HN 0.364 nan 8.280 nan 0.000 0.443 47 V N 9.076 128.382 119.914 -1.014 0.000 2.327 47 V HA 0.390 4.534 4.120 0.041 0.000 0.272 47 V C -2.348 173.149 176.094 -0.995 0.000 1.019 47 V CA -1.528 60.184 62.300 -0.980 0.000 0.814 47 V CB 0.888 31.989 31.823 -1.203 0.000 1.040 47 V HN 0.623 nan 8.190 nan 0.000 0.440 48 P HA 0.339 nan 4.420 nan 0.000 0.277 48 P C -0.897 176.073 177.300 -0.550 0.000 1.271 48 P CA -0.556 62.064 63.100 -0.800 0.000 0.795 48 P CB 1.829 33.071 31.700 -0.764 0.000 1.101 49 L N 0.983 122.001 121.223 -0.343 0.000 2.296 49 L HA 0.473 4.838 4.340 0.041 0.000 0.286 49 L C -0.821 175.984 176.870 -0.109 0.000 1.023 49 L CA -0.682 54.071 54.840 -0.145 0.000 0.812 49 L CB -0.066 41.984 42.059 -0.014 0.000 1.223 49 L HN 0.062 nan 8.230 nan 0.000 0.421 50 F N 2.439 122.388 119.950 -0.002 0.000 2.399 50 F HA 0.347 4.899 4.527 0.042 0.000 0.342 50 F C 1.319 177.262 175.800 0.238 0.000 1.106 50 F CA -0.139 57.793 58.000 -0.114 0.000 1.196 50 F CB 0.714 39.240 39.000 -0.789 0.000 1.163 50 F HN 0.488 nan 8.300 nan 0.000 0.547 51 S N 1.396 117.485 115.700 0.649 0.000 2.558 51 S HA 0.315 4.809 4.470 0.041 0.000 0.291 51 S C 1.204 176.220 174.600 0.694 0.000 1.306 51 S CA 0.760 59.298 58.200 0.564 0.000 1.056 51 S CB 0.149 63.600 63.200 0.417 0.000 0.836 51 S HN 1.119 nan 8.310 nan 0.000 0.504 52 G N 1.805 110.843 108.800 0.397 0.000 2.284 52 G HA2 -0.253 3.731 3.960 0.041 0.000 0.261 52 G HA3 -0.253 3.731 3.960 0.041 0.000 0.261 52 G C -0.069 174.920 174.900 0.148 0.000 0.997 52 G CA 0.597 45.853 45.100 0.260 0.000 0.621 52 G HN 0.776 nan 8.290 nan 0.000 0.534 53 H N -0.766 118.437 119.070 0.222 0.000 2.495 53 H HA 0.508 5.089 4.556 0.042 0.000 0.350 53 H C 1.310 176.710 175.328 0.121 0.000 1.202 53 H CA 0.808 56.944 56.048 0.146 0.000 1.322 53 H CB 1.298 31.152 29.762 0.155 0.000 1.544 53 H HN 1.161 nan 8.280 nan 0.000 0.565 54 G N 0.626 109.564 108.800 0.229 0.000 2.147 54 G HA2 -0.266 3.719 3.960 0.041 0.000 0.244 54 G HA3 -0.266 3.719 3.960 0.041 0.000 0.244 54 G C 0.293 175.385 174.900 0.320 0.000 1.005 54 G CA 0.517 45.745 45.100 0.213 0.000 0.713 54 G HN 0.941 nan 8.290 nan 0.000 0.515 55 T N -4.189 110.519 114.554 0.256 0.000 2.926 55 T HA 0.649 5.024 4.350 0.041 0.000 0.289 55 T C 1.061 175.652 174.700 -0.180 0.000 1.054 55 T CA 0.219 62.428 62.100 0.181 0.000 1.015 55 T CB 2.070 70.990 68.868 0.087 0.000 1.167 55 T HN 1.022 nan 8.240 nan 0.000 0.526 56 V N -0.004 119.620 119.914 -0.484 0.000 3.141 56 V HA 0.138 4.282 4.120 0.041 0.000 0.265 56 V C 0.671 176.509 176.094 -0.427 0.000 1.126 56 V CA 1.570 63.369 62.300 -0.835 0.000 1.141 56 V CB -0.857 30.540 31.823 -0.711 0.000 0.743 56 V HN 0.940 nan 8.190 nan 0.000 0.492 57 E N 0.415 120.476 120.200 -0.231 0.000 2.063 57 E HA 0.334 4.708 4.350 0.041 0.000 0.265 57 E C -1.773 174.778 176.600 -0.082 0.000 0.919 57 E CA -2.815 53.499 56.400 -0.144 0.000 0.756 57 E CB 1.597 31.244 29.700 -0.087 0.000 1.120 57 E HN 0.210 nan 8.360 nan 0.000 0.414 58 P HA -0.152 nan 4.420 nan 0.000 0.217 58 P C 0.985 178.358 177.300 0.123 0.000 1.148 58 P CA 0.956 64.077 63.100 0.036 0.000 0.828 58 P CB 0.199 31.913 31.700 0.023 0.000 0.783 59 L N -0.848 120.411 121.223 0.060 0.000 2.353 59 L HA -0.162 4.203 4.340 0.041 0.000 0.220 59 L C 1.822 178.677 176.870 -0.024 0.000 1.133 59 L CA 1.228 56.079 54.840 0.018 0.000 0.798 59 L CB -0.787 41.250 42.059 -0.036 0.000 0.922 59 L HN -0.051 nan 8.230 nan 0.000 0.445 60 D N 0.128 120.527 120.400 -0.002 0.000 2.144 60 D HA -0.183 4.481 4.640 0.041 0.000 0.199 60 D C 2.242 178.569 176.300 0.045 0.000 0.984 60 D CA 1.276 55.281 54.000 0.008 0.000 0.834 60 D CB -0.060 40.756 40.800 0.027 0.000 0.955 60 D HN 0.326 nan 8.370 nan 0.000 0.465 61 I N 0.473 121.071 120.570 0.047 0.000 2.194 61 I HA -0.273 3.921 4.170 0.041 0.000 0.246 61 I C 2.309 178.563 176.117 0.228 0.000 1.093 61 I CA 0.942 62.289 61.300 0.079 0.000 1.355 61 I CB -0.138 37.832 38.000 -0.050 0.000 1.046 61 I HN -0.010 nan 8.210 nan 0.000 0.413 62 L N -0.323 120.971 121.223 0.117 0.000 2.179 62 L HA -0.104 4.260 4.340 0.041 0.000 0.208 62 L C 2.547 179.322 176.870 -0.158 0.000 1.096 62 L CA 1.616 56.461 54.840 0.008 0.000 0.779 62 L CB -0.612 41.378 42.059 -0.115 0.000 0.922 62 L HN 0.418 nan 8.230 nan 0.000 0.443 63 T N -4.563 109.869 114.554 -0.204 0.000 3.015 63 T HA 0.064 4.438 4.350 0.041 0.000 0.250 63 T C 1.649 176.305 174.700 -0.073 0.000 1.057 63 T CA 0.015 61.975 62.100 -0.234 0.000 1.066 63 T CB 0.212 68.903 68.868 -0.296 0.000 0.959 63 T HN 0.130 nan 8.240 nan 0.000 0.488 64 K N 0.540 120.937 120.400 -0.005 0.000 2.360 64 K HA 0.403 4.748 4.320 0.041 0.000 0.196 64 K C 0.958 177.606 176.600 0.080 0.000 1.049 64 K CA -0.055 56.256 56.287 0.040 0.000 1.049 64 K CB 1.022 33.563 32.500 0.067 0.000 0.881 64 K HN 0.406 nan 8.250 nan 0.000 0.542 65 G N 1.391 110.265 108.800 0.123 0.000 2.473 65 G HA2 0.458 4.442 3.960 0.041 0.000 0.321 65 G HA3 0.458 4.442 3.960 0.041 0.000 0.321 65 G C -1.230 173.363 174.900 -0.512 0.000 1.200 65 G CA -0.515 44.602 45.100 0.030 0.000 0.963 65 G HN 0.235 nan 8.290 nan 0.000 0.483 66 N N -0.365 117.566 118.700 -1.282 0.000 2.961 66 N HA 0.420 5.184 4.740 0.041 0.000 0.245 66 N C -2.711 171.935 175.510 -1.441 0.000 1.404 66 N CA -1.450 50.870 53.050 -1.217 0.000 0.880 66 N CB 1.867 40.057 38.487 -0.496 0.000 1.461 66 N HN 0.064 nan 8.380 nan 0.000 0.510 67 P HA -0.115 nan 4.420 nan 0.000 0.217 67 P C 0.078 177.162 177.300 -0.360 0.000 1.148 67 P CA 1.291 64.153 63.100 -0.396 0.000 0.828 67 P CB 0.133 31.680 31.700 -0.255 0.000 0.783 68 D N -1.111 119.162 120.400 -0.211 0.000 2.149 68 D HA -0.040 4.624 4.640 0.041 0.000 0.201 68 D C 2.008 178.262 176.300 -0.076 0.000 0.972 68 D CA 0.873 54.880 54.000 0.012 0.000 0.835 68 D CB -0.387 40.449 40.800 0.060 0.000 0.966 68 D HN 0.221 nan 8.370 nan 0.000 0.476 69 I N 0.193 120.612 120.570 -0.252 0.000 2.252 69 I HA -0.215 3.979 4.170 0.041 0.000 0.245 69 I C 2.247 178.273 176.117 -0.151 0.000 1.102 69 I CA 0.748 61.923 61.300 -0.209 0.000 1.385 69 I CB -0.123 37.720 38.000 -0.263 0.000 1.064 69 I HN 0.056 nan 8.210 nan 0.000 0.414 70 W N 0.180 121.279 121.300 -0.335 0.000 2.436 70 W HA -0.171 4.507 4.660 0.031 0.000 0.284 70 W C 2.385 178.271 176.519 -1.055 0.000 1.225 70 W CA 0.236 57.162 57.345 -0.698 0.000 1.271 70 W CB -1.427 27.437 29.460 -0.993 0.000 1.114 70 W HN 0.403 nan 8.180 nan 0.000 0.559 71 W N 1.350 122.047 121.300 -1.005 0.000 2.381 71 W HA -0.140 4.544 4.660 0.040 0.000 0.301 71 W C 2.106 178.479 176.519 -0.244 0.000 1.205 71 W CA 2.115 59.032 57.345 -0.713 0.000 1.285 71 W CB -0.517 28.817 29.460 -0.210 0.000 1.133 71 W HN -0.143 nan 8.180 nan 0.000 0.521 72 A N 0.983 123.568 122.820 -0.391 0.000 1.908 72 A HA -0.272 4.073 4.320 0.041 0.000 0.218 72 A C 1.780 179.189 177.584 -0.293 0.000 1.181 72 A CA 2.115 53.922 52.037 -0.383 0.000 0.627 72 A CB -0.964 17.933 19.000 -0.171 0.000 0.818 72 A HN 0.514 nan 8.150 nan 0.000 0.445 73 E N -0.510 119.591 120.200 -0.166 0.000 2.107 73 E HA -0.071 4.303 4.350 0.041 0.000 0.191 73 E C 2.285 178.841 176.600 -0.074 0.000 0.982 73 E CA 1.054 57.423 56.400 -0.051 0.000 0.809 73 E CB -0.061 29.711 29.700 0.120 0.000 0.756 73 E HN 0.580 nan 8.360 nan 0.000 0.459 74 S N 0.312 115.942 115.700 -0.117 0.000 2.368 74 S HA -0.144 4.350 4.470 0.041 0.000 0.224 74 S C 2.052 176.546 174.600 -0.176 0.000 1.029 74 S CA 1.030 59.200 58.200 -0.051 0.000 0.988 74 S CB -0.168 63.059 63.200 0.044 0.000 0.838 74 S HN 0.175 nan 8.310 nan 0.000 0.462 75 S N 1.415 116.831 115.700 -0.473 0.000 2.368 75 S HA -0.033 4.461 4.470 0.041 0.000 0.225 75 S C 2.021 176.485 174.600 -0.228 0.000 1.030 75 S CA 1.161 59.056 58.200 -0.508 0.000 0.999 75 S CB -0.404 62.243 63.200 -0.922 0.000 0.844 75 S HN 0.514 nan 8.310 nan 0.000 0.459 76 A N 1.081 123.797 122.820 -0.174 0.000 1.930 76 A HA 0.291 4.636 4.320 0.041 0.000 0.217 76 A C 2.413 180.015 177.584 0.031 0.000 1.175 76 A CA 1.639 53.636 52.037 -0.067 0.000 0.627 76 A CB -1.200 17.764 19.000 -0.059 0.000 0.815 76 A HN 0.722 nan 8.150 nan 0.000 0.443 77 A N -0.523 122.338 122.820 0.068 0.000 1.930 77 A HA 0.029 4.373 4.320 0.041 0.000 0.217 77 A C 2.203 179.918 177.584 0.219 0.000 1.175 77 A CA 1.685 53.872 52.037 0.250 0.000 0.627 77 A CB -0.817 18.260 19.000 0.127 0.000 0.815 77 A HN 0.346 nan 8.150 nan 0.000 0.443 78 V N -0.140 119.831 119.914 0.094 0.000 2.295 78 V HA -0.241 3.904 4.120 0.041 0.000 0.246 78 V C 3.061 179.194 176.094 0.064 0.000 1.049 78 V CA 1.911 64.256 62.300 0.075 0.000 1.024 78 V CB -1.186 30.657 31.823 0.033 0.000 0.648 78 V HN 0.607 nan 8.190 nan 0.000 0.447 79 A N -0.514 122.327 122.820 0.035 0.000 1.933 79 A HA -0.314 4.030 4.320 0.041 0.000 0.218 79 A C 2.087 179.692 177.584 0.036 0.000 1.175 79 A CA 2.306 54.355 52.037 0.021 0.000 0.628 79 A CB -0.881 18.117 19.000 -0.004 0.000 0.814 79 A HN 0.759 nan 8.150 nan 0.000 0.444 80 H N -0.914 118.130 119.070 -0.043 0.000 2.352 80 H HA -0.092 4.489 4.556 0.041 0.000 0.299 80 H C 1.858 177.148 175.328 -0.063 0.000 1.097 80 H CA 2.318 58.304 56.048 -0.103 0.000 1.311 80 H CB -0.063 29.559 29.762 -0.233 0.000 1.377 80 H HN 0.329 nan 8.280 nan 0.000 0.504 81 M N -0.403 119.204 119.600 0.012 0.000 2.394 81 M HA -0.014 4.490 4.480 0.041 0.000 0.266 81 M C 2.190 178.544 176.300 0.090 0.000 1.098 81 M CA 1.454 56.799 55.300 0.075 0.000 1.149 81 M CB -0.838 31.886 32.600 0.207 0.000 1.369 81 M HN 0.512 nan 8.290 nan 0.000 0.450 82 T N -1.534 113.047 114.554 0.045 0.000 3.085 82 T HA 0.159 4.533 4.350 0.041 0.000 0.263 82 T C 1.734 176.419 174.700 -0.025 0.000 1.127 82 T CA 0.905 63.022 62.100 0.029 0.000 1.103 82 T CB -0.332 68.548 68.868 0.019 0.000 0.921 82 T HN 0.264 nan 8.240 nan 0.000 0.510 83 A N 1.604 124.379 122.820 -0.074 0.000 2.066 83 A HA 0.148 4.492 4.320 0.041 0.000 0.218 83 A C 2.272 179.752 177.584 -0.173 0.000 1.157 83 A CA 0.922 52.891 52.037 -0.113 0.000 0.670 83 A CB -0.234 18.690 19.000 -0.127 0.000 0.804 83 A HN 0.585 nan 8.150 nan 0.000 0.453 84 K N -2.463 117.784 120.400 -0.254 0.000 2.367 84 K HA 0.233 4.578 4.320 0.041 0.000 0.198 84 K C -0.680 175.592 176.600 -0.547 0.000 1.132 84 K CA 0.181 56.182 56.287 -0.477 0.000 0.941 84 K CB 0.326 32.337 32.500 -0.815 0.000 1.052 84 K HN 0.409 nan 8.250 nan 0.000 0.507 85 Y N -0.217 120.070 120.300 -0.021 0.000 2.446 85 Y HA 0.361 4.936 4.550 0.041 0.000 0.338 85 Y C 1.044 176.959 175.900 0.024 0.000 1.055 85 Y CA -0.929 57.184 58.100 0.021 0.000 1.101 85 Y CB 1.538 40.034 38.460 0.059 0.000 1.221 85 Y HN -0.055 nan 8.280 nan 0.000 0.460 86 A N 2.338 125.273 122.820 0.191 0.000 1.933 86 A HA -0.066 4.279 4.320 0.041 0.000 0.218 86 A C 0.441 178.093 177.584 0.114 0.000 1.175 86 A CA 1.343 53.450 52.037 0.117 0.000 0.628 86 A CB -0.241 18.824 19.000 0.108 0.000 0.814 86 A HN 0.702 nan 8.150 nan 0.000 0.444 87 K N -1.080 119.421 120.400 0.169 0.000 2.427 87 K HA 0.628 4.973 4.320 0.041 0.000 0.252 87 K C -1.717 174.972 176.600 0.150 0.000 0.931 87 K CA -0.435 55.920 56.287 0.114 0.000 0.793 87 K CB 2.938 35.534 32.500 0.159 0.000 1.211 87 K HN -0.022 nan 8.250 nan 0.000 0.426 88 V N 3.819 123.742 119.914 0.015 0.000 2.656 88 V HA 0.517 4.661 4.120 0.041 0.000 0.307 88 V C -1.166 174.836 176.094 -0.152 0.000 1.051 88 V CA -0.807 61.523 62.300 0.049 0.000 0.893 88 V CB 1.245 33.106 31.823 0.064 0.000 0.999 88 V HN 0.585 nan 8.190 nan 0.000 0.426 89 F N 2.900 122.807 119.950 -0.071 0.000 2.507 89 F HA 0.794 5.345 4.527 0.040 0.000 0.327 89 F C -0.113 175.515 175.800 -0.287 0.000 1.068 89 F CA -0.911 56.977 58.000 -0.187 0.000 0.965 89 F CB 2.267 41.211 39.000 -0.093 0.000 1.192 89 F HN 0.156 nan 8.300 nan 0.000 0.476 90 V N 3.175 122.845 119.914 -0.406 0.000 2.524 90 V HA 0.447 4.591 4.120 0.041 0.000 0.297 90 V C -1.025 174.701 176.094 -0.614 0.000 1.035 90 V CA -0.900 61.203 62.300 -0.328 0.000 0.867 90 V CB 1.200 32.949 31.823 -0.123 0.000 1.004 90 V HN 0.530 nan 8.190 nan 0.000 0.426 91 F N 1.804 121.700 119.950 -0.090 0.000 2.611 91 F HA 0.996 5.546 4.527 0.040 0.000 0.324 91 F C 0.726 176.306 175.800 -0.367 0.000 1.061 91 F CA -0.642 57.152 58.000 -0.344 0.000 0.954 91 F CB 2.534 41.141 39.000 -0.655 0.000 1.301 91 F HN 0.669 nan 8.300 nan 0.000 0.482 92 G N 0.295 108.904 108.800 -0.318 0.000 2.623 92 G HA2 0.569 4.553 3.960 0.041 0.000 0.290 92 G HA3 0.569 4.553 3.960 0.041 0.000 0.290 92 G C -1.313 173.465 174.900 -0.204 0.000 1.437 92 G CA -0.808 44.182 45.100 -0.184 0.000 0.798 92 G HN 0.615 nan 8.290 nan 0.000 0.488 93 L N -0.319 120.902 121.223 -0.004 0.000 2.767 93 L HA 0.243 4.608 4.340 0.041 0.000 0.157 93 L C 2.454 179.348 176.870 0.040 0.000 1.227 93 L CA -0.172 54.706 54.840 0.063 0.000 1.557 93 L CB -0.043 42.083 42.059 0.113 0.000 2.290 93 L HN 0.593 nan 8.230 nan 0.000 0.495 94 S N -0.332 115.427 115.700 0.099 0.000 2.335 94 S HA -0.149 4.345 4.470 0.041 0.000 0.216 94 S C 1.489 176.060 174.600 -0.047 0.000 1.032 94 S CA 1.088 59.327 58.200 0.065 0.000 1.000 94 S CB -0.395 62.890 63.200 0.142 0.000 0.928 94 S HN 0.383 nan 8.310 nan 0.000 0.434 95 L N 2.088 123.274 121.223 -0.062 0.000 1.955 95 L HA -0.023 4.342 4.340 0.041 0.000 0.213 95 L C 2.412 179.115 176.870 -0.278 0.000 1.072 95 L CA 2.298 57.002 54.840 -0.228 0.000 0.755 95 L CB -1.462 40.491 42.059 -0.178 0.000 0.888 95 L HN 0.355 nan 8.230 nan 0.000 0.432 96 G N -1.294 107.500 108.800 -0.009 0.000 2.503 96 G HA2 -0.293 3.691 3.960 0.041 0.000 0.221 96 G HA3 -0.293 3.691 3.960 0.041 0.000 0.221 96 G C 1.475 176.407 174.900 0.054 0.000 1.131 96 G CA 0.781 45.990 45.100 0.182 0.000 0.756 96 G HN 0.652 nan 8.290 nan 0.000 0.572 97 G N 0.577 109.347 108.800 -0.050 0.000 2.448 97 G HA2 -0.037 3.947 3.960 0.041 0.000 0.218 97 G HA3 -0.037 3.947 3.960 0.041 0.000 0.218 97 G C 1.716 176.569 174.900 -0.080 0.000 1.135 97 G CA 0.600 45.665 45.100 -0.058 0.000 0.784 97 G HN 0.461 nan 8.290 nan 0.000 0.543 98 I N 0.088 120.530 120.570 -0.214 0.000 2.179 98 I HA -0.136 4.058 4.170 0.041 0.000 0.242 98 I C 2.312 178.339 176.117 -0.150 0.000 1.088 98 I CA 1.005 62.153 61.300 -0.254 0.000 1.357 98 I CB -0.232 37.498 38.000 -0.450 0.000 1.051 98 I HN 0.081 nan 8.210 nan 0.000 0.409 99 F N 0.772 120.789 119.950 0.111 0.000 2.186 99 F HA -0.077 4.473 4.527 0.040 0.000 0.299 99 F C 2.580 178.536 175.800 0.259 0.000 1.090 99 F CA 0.845 58.998 58.000 0.255 0.000 1.307 99 F CB -1.400 37.817 39.000 0.361 0.000 1.019 99 F HN -0.019 nan 8.300 nan 0.000 0.489 100 A N 0.282 123.273 122.820 0.286 0.000 1.883 100 A HA -0.206 4.139 4.320 0.041 0.000 0.217 100 A C 2.251 179.901 177.584 0.110 0.000 1.186 100 A CA 1.863 53.994 52.037 0.156 0.000 0.624 100 A CB -0.623 18.395 19.000 0.030 0.000 0.822 100 A HN 0.204 nan 8.150 nan 0.000 0.444 101 M N -0.697 118.945 119.600 0.069 0.000 2.200 101 M HA -0.047 4.458 4.480 0.041 0.000 0.265 101 M C 2.032 178.357 176.300 0.042 0.000 1.066 101 M CA 1.602 56.926 55.300 0.040 0.000 1.127 101 M CB -1.149 31.458 32.600 0.012 0.000 1.379 101 M HN 0.514 nan 8.290 nan 0.000 0.420 102 K N 0.260 120.682 120.400 0.036 0.000 2.209 102 K HA -0.061 4.283 4.320 0.041 0.000 0.204 102 K C 1.928 178.604 176.600 0.127 0.000 1.048 102 K CA 1.201 57.450 56.287 -0.063 0.000 0.940 102 K CB 0.089 32.358 32.500 -0.383 0.000 0.729 102 K HN 0.234 nan 8.250 nan 0.000 0.451 103 A N 1.218 124.229 122.820 0.318 0.000 1.873 103 A HA -0.121 4.223 4.320 0.041 0.000 0.215 103 A C 2.040 179.728 177.584 0.174 0.000 1.186 103 A CA 1.148 53.401 52.037 0.359 0.000 0.616 103 A CB -0.561 18.619 19.000 0.301 0.000 0.823 103 A HN 0.277 nan 8.150 nan 0.000 0.442 104 L N -0.734 120.550 121.223 0.102 0.000 2.083 104 L HA -0.213 4.151 4.340 0.041 0.000 0.209 104 L C 2.577 179.477 176.870 0.051 0.000 1.083 104 L CA 1.675 56.546 54.840 0.052 0.000 0.752 104 L CB -0.633 41.446 42.059 0.034 0.000 0.899 104 L HN 0.486 nan 8.230 nan 0.000 0.433 105 E N -0.564 119.666 120.200 0.050 0.000 2.072 105 E HA -0.170 4.205 4.350 0.041 0.000 0.191 105 E C 1.920 178.546 176.600 0.045 0.000 0.985 105 E CA 1.859 58.276 56.400 0.028 0.000 0.801 105 E CB 0.049 29.744 29.700 -0.008 0.000 0.750 105 E HN 0.569 nan 8.360 nan 0.000 0.452 106 T N -2.528 112.080 114.554 0.089 0.000 2.975 106 T HA 0.257 4.632 4.350 0.041 0.000 0.261 106 T C 0.515 175.307 174.700 0.153 0.000 0.984 106 T CA -0.320 61.851 62.100 0.117 0.000 0.911 106 T CB 0.187 69.139 68.868 0.141 0.000 1.127 106 T HN -0.133 nan 8.240 nan 0.000 0.514 107 L N 3.040 124.361 121.223 0.163 0.000 2.325 107 L HA 0.605 4.969 4.340 0.041 0.000 0.278 107 L C -2.270 174.642 176.870 0.069 0.000 1.023 107 L CA -2.571 52.347 54.840 0.130 0.000 0.811 107 L CB 1.587 43.736 42.059 0.150 0.000 1.249 107 L HN 0.032 nan 8.230 nan 0.000 0.431 108 P HA 0.201 nan 4.420 nan 0.000 0.277 108 P C 0.470 177.776 177.300 0.010 0.000 1.240 108 P CA 0.055 63.170 63.100 0.024 0.000 0.798 108 P CB 1.402 33.114 31.700 0.019 0.000 0.979 109 G N 1.422 110.219 108.800 -0.004 0.000 2.141 109 G HA2 -0.194 3.790 3.960 0.041 0.000 0.242 109 G HA3 -0.194 3.790 3.960 0.041 0.000 0.242 109 G C -0.036 174.840 174.900 -0.040 0.000 0.982 109 G CA -0.205 44.885 45.100 -0.016 0.000 0.662 109 G HN 0.512 nan 8.290 nan 0.000 0.527 110 I N 0.958 121.495 120.570 -0.055 0.000 2.359 110 I HA 0.323 4.518 4.170 0.041 0.000 0.294 110 I C 1.647 177.658 176.117 -0.178 0.000 0.987 110 I CA -0.403 60.831 61.300 -0.109 0.000 1.225 110 I CB 1.573 39.529 38.000 -0.075 0.000 1.366 110 I HN 0.018 nan 8.210 nan 0.000 0.466 111 T N 4.496 118.849 114.554 -0.335 0.000 2.852 111 T HA 0.213 4.587 4.350 0.041 0.000 0.256 111 T C 0.536 174.987 174.700 -0.416 0.000 1.038 111 T CA 0.878 62.728 62.100 -0.417 0.000 1.141 111 T CB 0.219 68.680 68.868 -0.679 0.000 0.869 111 T HN 0.782 nan 8.240 nan 0.000 0.439 112 A N -0.971 121.513 122.820 -0.559 0.000 2.511 112 A HA 0.769 5.114 4.320 0.041 0.000 0.293 112 A C -0.458 177.054 177.584 -0.120 0.000 1.098 112 A CA -0.153 51.774 52.037 -0.183 0.000 0.643 112 A CB 0.806 19.805 19.000 -0.002 0.000 1.302 112 A HN 0.570 nan 8.150 nan 0.000 0.446 113 G N -2.218 106.630 108.800 0.080 0.000 2.427 113 G HA2 0.869 4.853 3.960 0.041 0.000 0.306 113 G HA3 0.869 4.853 3.960 0.041 0.000 0.306 113 G C -0.095 174.771 174.900 -0.058 0.000 1.280 113 G CA 0.766 45.669 45.100 -0.329 0.000 0.837 113 G HN 2.592 nan 8.290 nan 0.000 0.482 114 G N -2.283 106.465 108.800 -0.087 0.000 2.367 114 G HA2 0.667 4.651 3.960 0.041 0.000 0.272 114 G HA3 0.667 4.651 3.960 0.041 0.000 0.272 114 G C -1.146 173.814 174.900 0.100 0.000 1.271 114 G CA 0.906 46.095 45.100 0.148 0.000 0.893 114 G HN 2.182 nan 8.290 nan 0.000 0.485 115 V N -3.072 116.922 119.914 0.133 0.000 2.925 115 V HA 0.827 4.971 4.120 0.041 0.000 0.311 115 V C -0.132 176.034 176.094 0.121 0.000 1.104 115 V CA -0.871 61.417 62.300 -0.020 0.000 0.954 115 V CB 1.827 33.663 31.823 0.023 0.000 1.022 115 V HN 0.845 nan 8.190 nan 0.000 0.427 116 F N 1.202 121.200 119.950 0.079 0.000 2.678 116 F HA 0.658 5.209 4.527 0.039 0.000 0.305 116 F C 1.028 176.765 175.800 -0.106 0.000 1.090 116 F CA 0.025 58.018 58.000 -0.012 0.000 1.272 116 F CB 0.293 39.233 39.000 -0.101 0.000 1.060 116 F HN 0.744 nan 8.300 nan 0.000 0.576 117 S N -1.489 114.251 115.700 0.068 0.000 2.587 117 S HA 0.478 4.972 4.470 0.041 0.000 0.269 117 S C -0.434 174.190 174.600 0.040 0.000 1.154 117 S CA -0.543 57.652 58.200 -0.009 0.000 0.824 117 S CB 1.053 64.186 63.200 -0.113 0.000 1.118 117 S HN -0.122 nan 8.310 nan 0.000 0.462 118 S N 3.241 118.976 115.700 0.059 0.000 2.576 118 S HA 0.360 4.855 4.470 0.041 0.000 0.272 118 S C -2.296 172.347 174.600 0.071 0.000 1.352 118 S CA -0.535 57.710 58.200 0.074 0.000 1.021 118 S CB 0.206 63.466 63.200 0.100 0.000 0.887 118 S HN 0.581 nan 8.310 nan 0.000 0.542 119 P HA 0.218 nan 4.420 nan 0.000 0.273 119 P C -0.757 176.569 177.300 0.044 0.000 1.250 119 P CA -0.285 62.827 63.100 0.020 0.000 0.793 119 P CB 0.313 32.018 31.700 0.008 0.000 1.011 120 I N 1.299 121.872 120.570 0.004 0.000 2.291 120 I HA 0.256 4.451 4.170 0.041 0.000 0.290 120 I C 0.306 176.490 176.117 0.112 0.000 1.050 120 I CA -0.068 61.252 61.300 0.034 0.000 1.245 120 I CB -0.156 37.746 38.000 -0.162 0.000 1.405 120 I HN 0.078 nan 8.210 nan 0.000 0.478 121 L N 7.614 128.971 121.223 0.223 0.000 2.333 121 L HA 0.569 4.934 4.340 0.041 0.000 0.263 121 L C -2.465 174.459 176.870 0.089 0.000 1.014 121 L CA -2.259 52.655 54.840 0.124 0.000 0.820 121 L CB 2.268 44.363 42.059 0.060 0.000 1.352 121 L HN 0.236 nan 8.230 nan 0.000 0.421 122 P HA 0.055 nan 4.420 nan 0.000 0.261 122 P C 0.637 177.858 177.300 -0.132 0.000 1.183 122 P CA 0.833 63.910 63.100 -0.037 0.000 0.761 122 P CB 0.472 32.167 31.700 -0.010 0.000 0.785 123 G N 2.824 111.462 108.800 -0.269 0.000 2.159 123 G HA2 -0.246 3.738 3.960 0.041 0.000 0.256 123 G HA3 -0.246 3.738 3.960 0.041 0.000 0.256 123 G C 0.686 175.441 174.900 -0.242 0.000 0.977 123 G CA -0.106 44.863 45.100 -0.217 0.000 0.652 123 G HN 0.509 nan 8.290 nan 0.000 0.531 124 K N 0.386 120.587 120.400 -0.332 0.000 2.537 124 K HA 0.282 4.627 4.320 0.041 0.000 0.206 124 K C 0.305 176.820 176.600 -0.142 0.000 1.041 124 K CA 0.548 56.731 56.287 -0.174 0.000 1.090 124 K CB 0.512 32.987 32.500 -0.042 0.000 0.833 124 K HN 0.917 nan 8.250 nan 0.000 0.493 125 H N -2.967 116.040 119.070 -0.104 0.000 3.016 125 H HA 0.432 5.003 4.556 0.025 0.000 0.362 125 H C -1.045 174.241 175.328 -0.069 0.000 1.233 125 H CA -0.833 55.148 56.048 -0.110 0.000 1.124 125 H CB 0.511 30.263 29.762 -0.016 0.000 1.850 125 H HN 0.048 nan 8.280 nan 0.000 0.549 126 H N 1.922 121.122 119.070 0.217 0.000 2.340 126 H HA 0.279 4.858 4.556 0.038 0.000 0.233 126 H C 0.236 175.653 175.328 0.148 0.000 1.435 126 H CA -0.336 55.807 56.048 0.159 0.000 1.389 126 H CB 0.613 30.433 29.762 0.098 0.000 1.491 126 H HN 0.452 nan 8.280 nan 0.000 0.518 127 L N 0.261 121.664 121.223 0.301 0.000 2.408 127 L HA 0.008 4.372 4.340 0.041 0.000 0.215 127 L C 1.919 178.934 176.870 0.241 0.000 1.081 127 L CA 0.197 55.165 54.840 0.213 0.000 0.840 127 L CB 0.164 42.314 42.059 0.151 0.000 1.002 127 L HN 0.349 nan 8.230 nan 0.000 0.468 128 V N 1.133 121.183 119.914 0.227 0.000 2.261 128 V HA -0.160 3.984 4.120 0.041 0.000 0.246 128 V C -0.089 176.117 176.094 0.187 0.000 1.047 128 V CA 2.079 64.493 62.300 0.190 0.000 1.015 128 V CB -1.706 30.200 31.823 0.137 0.000 0.642 128 V HN 0.312 nan 8.190 nan 0.000 0.446 129 P HA -0.188 nan 4.420 nan 0.000 0.216 129 P C 1.778 179.159 177.300 0.135 0.000 1.157 129 P CA 2.292 65.462 63.100 0.116 0.000 0.880 129 P CB -0.464 31.281 31.700 0.075 0.000 0.791 130 G N -0.823 108.060 108.800 0.138 0.000 2.459 130 G HA2 -0.299 3.685 3.960 0.041 0.000 0.217 130 G HA3 -0.299 3.685 3.960 0.041 0.000 0.217 130 G C 1.523 176.512 174.900 0.148 0.000 1.183 130 G CA 0.634 45.801 45.100 0.112 0.000 0.776 130 G HN 0.200 nan 8.290 nan 0.000 0.552 131 F N 1.045 121.032 119.950 0.061 0.000 2.065 131 F HA -0.119 4.446 4.527 0.064 0.000 0.298 131 F C 2.630 178.505 175.800 0.125 0.000 1.112 131 F CA 1.496 59.535 58.000 0.066 0.000 1.212 131 F CB -0.135 38.894 39.000 0.048 0.000 0.975 131 F HN 0.048 nan 8.300 nan 0.000 0.476 132 L N 0.110 121.572 121.223 0.400 0.000 2.079 132 L HA -0.271 4.094 4.340 0.041 0.000 0.210 132 L C 2.491 179.456 176.870 0.158 0.000 1.081 132 L CA 1.731 56.734 54.840 0.271 0.000 0.752 132 L CB -0.721 41.447 42.059 0.182 0.000 0.896 132 L HN 0.148 nan 8.230 nan 0.000 0.433 133 K N -0.493 119.986 120.400 0.132 0.000 2.097 133 K HA -0.236 4.108 4.320 0.041 0.000 0.205 133 K C 2.300 178.950 176.600 0.083 0.000 1.050 133 K CA 1.309 57.649 56.287 0.088 0.000 0.938 133 K CB -0.177 32.366 32.500 0.071 0.000 0.718 133 K HN 0.199 nan 8.250 nan 0.000 0.442 134 Y N 0.844 121.108 120.300 -0.059 0.000 2.145 134 Y HA -0.207 4.362 4.550 0.032 0.000 0.286 134 Y C 1.933 177.787 175.900 -0.075 0.000 1.145 134 Y CA 1.688 59.723 58.100 -0.109 0.000 1.148 134 Y CB -0.490 37.793 38.460 -0.295 0.000 0.981 134 Y HN 0.109 nan 8.280 nan 0.000 0.507 135 A N 0.353 123.061 122.820 -0.187 0.000 1.902 135 A HA -0.189 4.155 4.320 0.041 0.000 0.217 135 A C 2.048 179.529 177.584 -0.171 0.000 1.181 135 A CA 1.875 53.777 52.037 -0.225 0.000 0.623 135 A CB -0.740 18.288 19.000 0.048 0.000 0.818 135 A HN 0.657 nan 8.150 nan 0.000 0.443 136 E N -1.638 118.527 120.200 -0.059 0.000 2.077 136 E HA -0.206 4.168 4.350 0.041 0.000 0.193 136 E C 1.872 178.443 176.600 -0.049 0.000 0.989 136 E CA 1.479 57.859 56.400 -0.033 0.000 0.800 136 E CB -0.348 29.363 29.700 0.019 0.000 0.746 136 E HN 0.771 nan 8.360 nan 0.000 0.452 137 Y N 1.155 121.358 120.300 -0.162 0.000 2.097 137 Y HA -0.280 4.292 4.550 0.037 0.000 0.282 137 Y C 2.128 177.892 175.900 -0.226 0.000 1.152 137 Y CA 1.584 59.585 58.100 -0.166 0.000 1.136 137 Y CB -0.143 38.224 38.460 -0.155 0.000 0.975 137 Y HN -0.031 nan 8.280 nan 0.000 0.498 138 M N 0.531 119.863 119.600 -0.447 0.000 2.080 138 M HA -0.263 4.242 4.480 0.041 0.000 0.260 138 M C 1.788 177.823 176.300 -0.441 0.000 1.068 138 M CA 1.627 56.584 55.300 -0.572 0.000 1.109 138 M CB -1.464 30.748 32.600 -0.646 0.000 1.342 138 M HN 0.365 nan 8.290 nan 0.000 0.405 139 N N 0.179 118.691 118.700 -0.312 0.000 2.309 139 N HA -0.105 4.660 4.740 0.041 0.000 0.182 139 N C 2.021 177.416 175.510 -0.193 0.000 1.018 139 N CA 1.650 54.569 53.050 -0.218 0.000 0.876 139 N CB -0.424 37.979 38.487 -0.141 0.000 0.972 139 N HN 0.466 nan 8.380 nan 0.000 0.434 140 R N 1.220 121.596 120.500 -0.207 0.000 2.060 140 R HA 0.056 4.420 4.340 0.041 0.000 0.225 140 R C 2.325 178.497 176.300 -0.215 0.000 1.155 140 R CA 1.149 57.148 56.100 -0.168 0.000 0.930 140 R CB -1.478 28.749 30.300 -0.123 0.000 0.829 140 R HN 0.123 nan 8.270 nan 0.000 0.433 141 L N 0.427 121.445 121.223 -0.342 0.000 2.143 141 L HA -0.360 4.004 4.340 0.041 0.000 0.231 141 L C 2.808 179.535 176.870 -0.239 0.000 1.106 141 L CA 3.161 57.791 54.840 -0.351 0.000 0.827 141 L CB -0.593 41.115 42.059 -0.585 0.000 0.915 141 L HN 0.576 nan 8.230 nan 0.000 0.448 142 A N -1.720 120.943 122.820 -0.262 0.000 2.015 142 A HA 0.229 4.573 4.320 0.041 0.000 0.219 142 A C 1.663 179.164 177.584 -0.138 0.000 1.163 142 A CA 1.166 53.078 52.037 -0.209 0.000 0.646 142 A CB -0.800 18.054 19.000 -0.243 0.000 0.806 142 A HN 1.101 nan 8.150 nan 0.000 0.448 143 G N -1.466 107.259 108.800 -0.126 0.000 2.203 143 G HA2 -0.111 3.873 3.960 0.041 0.000 0.231 143 G HA3 -0.111 3.873 3.960 0.041 0.000 0.231 143 G C -0.093 174.759 174.900 -0.080 0.000 1.058 143 G CA 0.408 45.455 45.100 -0.088 0.000 0.781 143 G HN 0.769 nan 8.290 nan 0.000 0.496 144 K N -0.480 119.863 120.400 -0.094 0.000 2.395 144 K HA 0.893 5.238 4.320 0.041 0.000 0.247 144 K C 0.626 177.186 176.600 -0.067 0.000 0.973 144 K CA -0.226 56.012 56.287 -0.081 0.000 0.828 144 K CB 1.823 34.263 32.500 -0.100 0.000 1.272 144 K HN 1.350 nan 8.250 nan 0.000 0.439 145 S N -0.489 115.182 115.700 -0.048 0.000 2.617 145 S HA 0.235 4.729 4.470 0.041 0.000 0.269 145 S C 0.046 174.628 174.600 -0.029 0.000 1.292 145 S CA -0.512 57.668 58.200 -0.034 0.000 1.010 145 S CB 0.521 63.708 63.200 -0.022 0.000 0.944 145 S HN 0.693 nan 8.310 nan 0.000 0.536 146 D N 0.610 120.999 120.400 -0.018 0.000 2.648 146 D HA -0.022 4.643 4.640 0.041 0.000 0.229 146 D C 0.450 176.754 176.300 0.006 0.000 1.119 146 D CA 0.871 54.868 54.000 -0.004 0.000 0.850 146 D CB 0.378 41.182 40.800 0.006 0.000 1.169 146 D HN 0.705 nan 8.370 nan 0.000 0.489 147 E N 1.190 121.401 120.200 0.018 0.000 2.603 147 E HA 0.051 4.425 4.350 0.041 0.000 0.211 147 E C 1.267 177.903 176.600 0.059 0.000 0.995 147 E CA -0.131 56.290 56.400 0.036 0.000 0.990 147 E CB 0.522 30.243 29.700 0.036 0.000 1.036 147 E HN 0.336 nan 8.360 nan 0.000 0.475 148 S N 0.578 116.312 115.700 0.057 0.000 2.380 148 S HA -0.220 4.274 4.470 0.041 0.000 0.229 148 S C 1.985 176.620 174.600 0.059 0.000 1.043 148 S CA 1.851 60.091 58.200 0.067 0.000 1.038 148 S CB -0.278 62.955 63.200 0.055 0.000 0.872 148 S HN 0.335 nan 8.310 nan 0.000 0.456 149 T N 2.448 117.031 114.554 0.048 0.000 2.737 149 T HA -0.130 4.244 4.350 0.041 0.000 0.265 149 T C 1.951 176.684 174.700 0.056 0.000 1.038 149 T CA 1.355 63.480 62.100 0.042 0.000 1.144 149 T CB -0.337 68.550 68.868 0.032 0.000 0.866 149 T HN 0.525 nan 8.240 nan 0.000 0.434 150 Q N 0.302 120.147 119.800 0.074 0.000 2.123 150 Q HA 0.090 4.455 4.340 0.041 0.000 0.199 150 Q C 2.378 178.474 176.000 0.160 0.000 0.966 150 Q CA 0.927 56.801 55.803 0.119 0.000 0.845 150 Q CB -0.373 28.433 28.738 0.114 0.000 0.907 150 Q HN 0.476 nan 8.270 nan 0.000 0.439 151 I N 0.865 121.503 120.570 0.113 0.000 2.118 151 I HA -0.331 3.863 4.170 0.041 0.000 0.241 151 I C 2.249 178.396 176.117 0.051 0.000 1.070 151 I CA 1.321 62.670 61.300 0.082 0.000 1.327 151 I CB -0.283 37.774 38.000 0.096 0.000 1.034 151 I HN 0.253 nan 8.210 nan 0.000 0.405 152 L N 0.370 121.619 121.223 0.044 0.000 2.187 152 L HA -0.211 4.153 4.340 0.041 0.000 0.213 152 L C 2.625 179.501 176.870 0.009 0.000 1.100 152 L CA 1.133 55.986 54.840 0.020 0.000 0.765 152 L CB -0.468 41.604 42.059 0.022 0.000 0.904 152 L HN 0.284 nan 8.230 nan 0.000 0.437 153 A N -1.771 121.059 122.820 0.017 0.000 2.119 153 A HA -0.169 4.175 4.320 0.041 0.000 0.217 153 A C 1.631 179.116 177.584 -0.165 0.000 1.153 153 A CA 1.141 53.134 52.037 -0.075 0.000 0.692 153 A CB -0.265 18.677 19.000 -0.096 0.000 0.799 153 A HN 0.435 nan 8.150 nan 0.000 0.458 154 Y N -2.577 117.699 120.300 -0.039 0.000 2.664 154 Y HA 0.172 4.739 4.550 0.029 0.000 0.278 154 Y C 1.871 177.730 175.900 -0.069 0.000 1.130 154 Y CA 0.197 58.271 58.100 -0.043 0.000 1.260 154 Y CB -0.096 38.342 38.460 -0.036 0.000 1.369 154 Y HN 0.220 nan 8.280 nan 0.000 0.499 155 L N 1.856 123.096 121.223 0.029 0.000 1.990 155 L HA -0.133 4.231 4.340 0.041 0.000 0.213 155 L C -0.971 175.895 176.870 -0.007 0.000 1.072 155 L CA 2.355 57.139 54.840 -0.095 0.000 0.755 155 L CB -1.652 40.250 42.059 -0.261 0.000 0.889 155 L HN 0.004 nan 8.230 nan 0.000 0.432 156 P HA -0.089 nan 4.420 nan 0.000 0.218 156 P C 1.603 178.921 177.300 0.030 0.000 1.148 156 P CA 1.706 64.823 63.100 0.028 0.000 0.822 156 P CB -0.391 31.319 31.700 0.017 0.000 0.784 157 G N -0.254 108.559 108.800 0.022 0.000 2.408 157 G HA2 -0.271 3.714 3.960 0.041 0.000 0.217 157 G HA3 -0.271 3.714 3.960 0.041 0.000 0.217 157 G C 1.650 176.575 174.900 0.042 0.000 1.150 157 G CA 0.599 45.713 45.100 0.023 0.000 0.776 157 G HN 0.328 nan 8.290 nan 0.000 0.542 158 Q N -0.443 119.395 119.800 0.063 0.000 2.163 158 Q HA 0.177 4.541 4.340 0.041 0.000 0.198 158 Q C 2.476 178.491 176.000 0.025 0.000 0.954 158 Q CA 0.254 56.096 55.803 0.065 0.000 0.851 158 Q CB -0.149 28.670 28.738 0.135 0.000 0.928 158 Q HN 0.449 nan 8.270 nan 0.000 0.459 159 L N 0.309 121.547 121.223 0.024 0.000 2.083 159 L HA -0.146 4.218 4.340 0.041 0.000 0.209 159 L C 2.481 179.370 176.870 0.032 0.000 1.083 159 L CA 1.030 55.865 54.840 -0.009 0.000 0.752 159 L CB -0.510 41.581 42.059 0.053 0.000 0.899 159 L HN 0.315 nan 8.230 nan 0.000 0.433 160 A N -0.153 122.697 122.820 0.050 0.000 1.929 160 A HA -0.081 4.264 4.320 0.041 0.000 0.216 160 A C 2.536 180.145 177.584 0.041 0.000 1.176 160 A CA 1.407 53.476 52.037 0.053 0.000 0.628 160 A CB -0.522 18.502 19.000 0.040 0.000 0.816 160 A HN 0.382 nan 8.150 nan 0.000 0.444 161 A N 0.166 123.004 122.820 0.030 0.000 1.877 161 A HA -0.103 4.241 4.320 0.041 0.000 0.216 161 A C 2.108 179.724 177.584 0.054 0.000 1.186 161 A CA 1.597 53.654 52.037 0.033 0.000 0.620 161 A CB -0.603 18.399 19.000 0.002 0.000 0.822 161 A HN 0.490 nan 8.150 nan 0.000 0.443 162 I N -0.185 120.392 120.570 0.012 0.000 2.252 162 I HA -0.223 3.972 4.170 0.041 0.000 0.245 162 I C 1.916 178.054 176.117 0.035 0.000 1.102 162 I CA 1.382 62.678 61.300 -0.008 0.000 1.385 162 I CB -0.479 37.433 38.000 -0.145 0.000 1.064 162 I HN 0.249 nan 8.210 nan 0.000 0.414 163 D N 0.457 120.883 120.400 0.042 0.000 2.104 163 D HA -0.273 4.391 4.640 0.041 0.000 0.194 163 D C 2.039 178.373 176.300 0.057 0.000 0.994 163 D CA 1.402 55.445 54.000 0.073 0.000 0.830 163 D CB -0.361 40.504 40.800 0.107 0.000 0.959 163 D HN 0.427 nan 8.370 nan 0.000 0.452 164 Q N -0.545 119.290 119.800 0.059 0.000 2.050 164 Q HA -0.181 4.184 4.340 0.041 0.000 0.202 164 Q C 2.206 178.226 176.000 0.033 0.000 0.980 164 Q CA 1.107 56.933 55.803 0.038 0.000 0.840 164 Q CB -0.342 28.419 28.738 0.039 0.000 0.898 164 Q HN 0.264 nan 8.270 nan 0.000 0.424 165 F N 0.460 120.377 119.950 -0.055 0.000 2.126 165 F HA -0.183 4.368 4.527 0.040 0.000 0.299 165 F C 2.069 177.799 175.800 -0.117 0.000 1.096 165 F CA 1.509 59.462 58.000 -0.078 0.000 1.255 165 F CB -0.340 38.633 39.000 -0.045 0.000 0.997 165 F HN 0.213 nan 8.300 nan 0.000 0.479 166 A N -0.263 122.629 122.820 0.120 0.000 1.902 166 A HA -0.208 4.137 4.320 0.041 0.000 0.217 166 A C 2.229 179.784 177.584 -0.049 0.000 1.181 166 A CA 2.316 54.365 52.037 0.020 0.000 0.623 166 A CB -1.612 17.393 19.000 0.009 0.000 0.818 166 A HN 0.516 nan 8.150 nan 0.000 0.443 167 T N -3.048 111.481 114.554 -0.041 0.000 2.788 167 T HA -0.144 4.230 4.350 0.041 0.000 0.268 167 T C 1.766 176.407 174.700 -0.097 0.000 1.044 167 T CA 2.151 64.219 62.100 -0.052 0.000 1.139 167 T CB -1.029 67.820 68.868 -0.032 0.000 0.867 167 T HN 0.327 nan 8.240 nan 0.000 0.454 168 T N 1.633 116.091 114.554 -0.160 0.000 2.777 168 T HA -0.003 4.371 4.350 0.041 0.000 0.266 168 T C 2.120 176.682 174.700 -0.230 0.000 1.040 168 T CA 1.145 63.115 62.100 -0.216 0.000 1.141 168 T CB -0.557 68.115 68.868 -0.327 0.000 0.868 168 T HN 0.259 nan 8.240 nan 0.000 0.444 169 V N 1.707 121.463 119.914 -0.264 0.000 2.343 169 V HA -0.152 3.992 4.120 0.041 0.000 0.247 169 V C 2.891 178.916 176.094 -0.115 0.000 1.051 169 V CA 1.647 63.823 62.300 -0.208 0.000 1.036 169 V CB -1.169 30.546 31.823 -0.179 0.000 0.654 169 V HN 0.523 nan 8.190 nan 0.000 0.451 170 A N 0.058 122.826 122.820 -0.085 0.000 1.908 170 A HA -0.145 4.200 4.320 0.041 0.000 0.218 170 A C 2.382 179.939 177.584 -0.045 0.000 1.181 170 A CA 2.075 54.083 52.037 -0.047 0.000 0.627 170 A CB -0.750 18.232 19.000 -0.030 0.000 0.818 170 A HN 0.590 nan 8.150 nan 0.000 0.445 171 A N -0.781 122.002 122.820 -0.061 0.000 2.067 171 A HA -0.084 4.260 4.320 0.041 0.000 0.219 171 A C 1.321 178.875 177.584 -0.051 0.000 1.158 171 A CA 1.613 53.618 52.037 -0.053 0.000 0.661 171 A CB -0.273 18.691 19.000 -0.061 0.000 0.801 171 A HN 0.397 nan 8.150 nan 0.000 0.452 172 D N -0.637 119.724 120.400 -0.065 0.000 2.342 172 D HA 0.196 4.861 4.640 0.041 0.000 0.221 172 D C 1.337 177.615 176.300 -0.036 0.000 1.101 172 D CA 0.016 53.982 54.000 -0.056 0.000 0.837 172 D CB 0.197 40.948 40.800 -0.082 0.000 0.938 172 D HN 0.405 nan 8.370 nan 0.000 0.508 173 L N 0.707 121.914 121.223 -0.026 0.000 2.275 173 L HA -0.151 4.214 4.340 0.041 0.000 0.215 173 L C 1.961 178.832 176.870 0.002 0.000 1.119 173 L CA 0.811 55.646 54.840 -0.008 0.000 0.790 173 L CB -0.436 41.624 42.059 0.001 0.000 0.919 173 L HN 0.116 nan 8.230 nan 0.000 0.443 174 N N 0.449 119.147 118.700 -0.003 0.000 2.272 174 N HA -0.224 4.541 4.740 0.041 0.000 0.185 174 N C 1.692 177.204 175.510 0.004 0.000 1.014 174 N CA 1.109 54.160 53.050 0.002 0.000 0.870 174 N CB -0.461 38.025 38.487 -0.003 0.000 0.975 174 N HN 0.307 nan 8.380 nan 0.000 0.433 175 L N 0.487 121.710 121.223 -0.001 0.000 2.465 175 L HA 0.088 4.452 4.340 0.041 0.000 0.224 175 L C 0.150 177.027 176.870 0.012 0.000 1.145 175 L CA -0.051 54.791 54.840 0.003 0.000 0.834 175 L CB -0.146 41.911 42.059 -0.003 0.000 0.944 175 L HN 0.103 nan 8.230 nan 0.000 0.451 176 V N 1.588 121.512 119.914 0.017 0.000 2.446 176 V HA 0.007 4.151 4.120 0.041 0.000 0.276 176 V C 0.996 177.110 176.094 0.033 0.000 1.030 176 V CA 0.126 62.443 62.300 0.028 0.000 1.033 176 V CB 0.797 32.642 31.823 0.037 0.000 0.993 176 V HN 0.249 nan 8.190 nan 0.000 0.477 177 K N 2.655 123.074 120.400 0.031 0.000 2.348 177 K HA 0.175 4.520 4.320 0.041 0.000 0.194 177 K C 0.726 177.351 176.600 0.041 0.000 1.052 177 K CA 0.135 56.441 56.287 0.032 0.000 1.004 177 K CB 0.132 32.645 32.500 0.021 0.000 0.873 177 K HN 0.624 nan 8.250 nan 0.000 0.523 178 Q N 1.660 121.485 119.800 0.042 0.000 2.421 178 Q HA 0.123 4.487 4.340 0.041 0.000 0.255 178 Q C -2.394 173.672 176.000 0.109 0.000 1.013 178 Q CA -1.480 54.352 55.803 0.048 0.000 0.895 178 Q CB -0.116 28.637 28.738 0.025 0.000 1.271 178 Q HN -0.057 nan 8.270 nan 0.000 0.460 179 P HA -0.003 nan 4.420 nan 0.000 0.266 179 P C -1.021 176.546 177.300 0.445 0.000 1.195 179 P CA 0.194 63.456 63.100 0.270 0.000 0.768 179 P CB 0.687 32.515 31.700 0.213 0.000 0.838 180 T N 2.987 117.814 114.554 0.455 0.000 2.881 180 T HA 0.437 4.811 4.350 0.041 0.000 0.290 180 T C -1.029 173.784 174.700 0.188 0.000 1.000 180 T CA -0.228 62.070 62.100 0.330 0.000 0.978 180 T CB 0.537 69.517 68.868 0.188 0.000 0.997 180 T HN 0.137 nan 8.240 nan 0.000 0.443 181 F N 3.662 123.498 119.950 -0.191 0.000 2.404 181 F HA 0.731 5.281 4.527 0.040 0.000 0.339 181 F C -0.759 175.015 175.800 -0.044 0.000 1.105 181 F CA -0.948 56.848 58.000 -0.340 0.000 1.087 181 F CB 0.600 39.203 39.000 -0.662 0.000 1.143 181 F HN 0.425 nan 8.300 nan 0.000 0.491 182 I N 5.211 125.497 120.570 -0.474 0.000 2.439 182 I HA 0.443 4.638 4.170 0.041 0.000 0.285 182 I C -0.166 175.650 176.117 -0.502 0.000 1.021 182 I CA -0.680 60.462 61.300 -0.263 0.000 1.091 182 I CB 1.754 39.682 38.000 -0.120 0.000 1.242 182 I HN 0.732 nan 8.210 nan 0.000 0.439 183 G N 4.284 113.056 108.800 -0.046 0.000 2.530 183 G HA2 0.645 4.630 3.960 0.041 0.000 0.316 183 G HA3 0.645 4.630 3.960 0.041 0.000 0.316 183 G C -1.423 173.462 174.900 -0.024 0.000 1.298 183 G CA -0.313 44.859 45.100 0.121 0.000 0.948 183 G HN 0.434 nan 8.290 nan 0.000 0.486 184 Q N 0.999 120.699 119.800 -0.167 0.000 2.289 184 Q HA 0.651 5.015 4.340 0.041 0.000 0.270 184 Q C -0.329 175.311 176.000 -0.600 0.000 1.038 184 Q CA -0.544 55.022 55.803 -0.395 0.000 0.812 184 Q CB 1.925 30.340 28.738 -0.537 0.000 1.300 184 Q HN 0.937 nan 8.270 nan 0.000 0.427 185 A N 2.134 124.682 122.820 -0.453 0.000 2.477 185 A HA 0.490 4.835 4.320 0.041 0.000 0.246 185 A C 1.014 178.226 177.584 -0.620 0.000 1.078 185 A CA 0.428 52.223 52.037 -0.403 0.000 0.770 185 A CB 0.172 19.045 19.000 -0.211 0.000 1.011 185 A HN 1.013 nan 8.150 nan 0.000 0.494 186 G N 0.226 108.728 108.800 -0.496 0.000 2.712 186 G HA2 0.116 4.101 3.960 0.041 0.000 0.212 186 G HA3 0.116 4.101 3.960 0.041 0.000 0.212 186 G C 0.586 175.551 174.900 0.108 0.000 1.142 186 G CA 0.298 45.306 45.100 -0.153 0.000 0.789 186 G HN 0.626 nan 8.290 nan 0.000 0.535 187 Q N 1.048 120.870 119.800 0.036 0.000 2.217 187 Q HA 0.145 4.509 4.340 0.041 0.000 0.340 187 Q C -1.158 174.887 176.000 0.074 0.000 0.893 187 Q CA -0.304 55.549 55.803 0.083 0.000 1.142 187 Q CB 0.959 29.742 28.738 0.076 0.000 1.288 187 Q HN 0.266 nan 8.270 nan 0.000 0.426 188 D N 0.933 121.377 120.400 0.074 0.000 2.295 188 D HA 0.081 4.746 4.640 0.041 0.000 0.248 188 D C 0.451 176.819 176.300 0.114 0.000 1.154 188 D CA 0.141 54.203 54.000 0.104 0.000 0.857 188 D CB 0.979 41.843 40.800 0.107 0.000 1.117 188 D HN 0.150 nan 8.370 nan 0.000 0.468 189 E N 2.534 122.799 120.200 0.108 0.000 2.452 189 E HA 0.072 4.446 4.350 0.041 0.000 0.197 189 E C 1.442 178.107 176.600 0.109 0.000 1.022 189 E CA 0.061 56.532 56.400 0.118 0.000 0.890 189 E CB 0.814 30.580 29.700 0.110 0.000 0.918 189 E HN 0.500 nan 8.360 nan 0.000 0.496 190 L N 0.415 121.659 121.223 0.035 0.000 2.221 190 L HA 0.103 4.468 4.340 0.041 0.000 0.202 190 L C 0.934 177.805 176.870 0.000 0.000 1.074 190 L CA 0.243 55.064 54.840 -0.033 0.000 0.795 190 L CB 0.401 42.275 42.059 -0.308 0.000 0.960 190 L HN -0.025 nan 8.230 nan 0.000 0.458 191 V N -4.396 115.537 119.914 0.032 0.000 3.001 191 V HA 0.448 4.593 4.120 0.041 0.000 0.314 191 V C -0.945 175.196 176.094 0.077 0.000 1.099 191 V CA -1.076 61.268 62.300 0.074 0.000 0.989 191 V CB 2.187 34.080 31.823 0.117 0.000 1.040 191 V HN -0.058 nan 8.190 nan 0.000 0.434 192 D N 2.278 122.715 120.400 0.062 0.000 2.344 192 D HA 0.310 4.974 4.640 0.041 0.000 0.253 192 D C 1.352 177.749 176.300 0.162 0.000 1.255 192 D CA 0.793 54.844 54.000 0.084 0.000 0.894 192 D CB 1.213 42.041 40.800 0.046 0.000 1.067 192 D HN 0.887 nan 8.370 nan 0.000 0.492 193 G N 4.030 112.963 108.800 0.221 0.000 2.498 193 G HA2 -0.257 3.728 3.960 0.041 0.000 0.219 193 G HA3 -0.257 3.728 3.960 0.041 0.000 0.219 193 G C 1.533 176.726 174.900 0.488 0.000 1.119 193 G CA 0.211 45.501 45.100 0.316 0.000 0.766 193 G HN 0.499 nan 8.290 nan 0.000 0.552 194 R N -0.793 119.962 120.500 0.424 0.000 2.152 194 R HA 0.015 4.379 4.340 0.041 0.000 0.232 194 R C 2.206 178.725 176.300 0.365 0.000 1.117 194 R CA 0.336 56.708 56.100 0.453 0.000 0.981 194 R CB -0.345 30.113 30.300 0.262 0.000 0.870 194 R HN 0.233 nan 8.270 nan 0.000 0.451 195 L N 0.676 122.047 121.223 0.247 0.000 2.137 195 L HA -0.236 4.128 4.340 0.041 0.000 0.213 195 L C 2.376 179.365 176.870 0.198 0.000 1.085 195 L CA 1.922 56.871 54.840 0.182 0.000 0.760 195 L CB -0.924 41.216 42.059 0.135 0.000 0.893 195 L HN 0.195 nan 8.230 nan 0.000 0.434 196 A N -1.913 121.048 122.820 0.236 0.000 1.933 196 A HA -0.224 4.120 4.320 0.041 0.000 0.218 196 A C 2.130 179.884 177.584 0.284 0.000 1.175 196 A CA 1.432 53.609 52.037 0.234 0.000 0.628 196 A CB -0.794 18.334 19.000 0.212 0.000 0.814 196 A HN 0.435 nan 8.150 nan 0.000 0.444 197 Y N 0.081 120.565 120.300 0.305 0.000 2.242 197 Y HA -0.185 4.389 4.550 0.040 0.000 0.291 197 Y C 2.690 178.603 175.900 0.023 0.000 1.137 197 Y CA 1.726 59.853 58.100 0.046 0.000 1.181 197 Y CB -0.460 37.973 38.460 -0.046 0.000 0.989 197 Y HN 0.409 nan 8.280 nan 0.000 0.527 198 Q N -0.732 119.192 119.800 0.207 0.000 2.123 198 Q HA -0.147 4.217 4.340 0.041 0.000 0.199 198 Q C 2.162 178.217 176.000 0.092 0.000 0.966 198 Q CA 1.152 57.026 55.803 0.118 0.000 0.845 198 Q CB -0.315 28.484 28.738 0.102 0.000 0.907 198 Q HN 0.386 nan 8.270 nan 0.000 0.439 199 L N 1.215 122.504 121.223 0.110 0.000 1.994 199 L HA -0.202 4.162 4.340 0.041 0.000 0.208 199 L C 2.349 179.273 176.870 0.090 0.000 1.071 199 L CA 1.868 56.764 54.840 0.093 0.000 0.745 199 L CB -0.580 41.543 42.059 0.107 0.000 0.892 199 L HN 0.084 nan 8.230 nan 0.000 0.431 200 R N -0.573 119.994 120.500 0.112 0.000 2.113 200 R HA -0.224 4.141 4.340 0.041 0.000 0.244 200 R C 1.799 178.120 176.300 0.036 0.000 1.142 200 R CA 2.251 58.395 56.100 0.073 0.000 0.953 200 R CB -0.442 29.850 30.300 -0.013 0.000 0.860 200 R HN 0.474 nan 8.270 nan 0.000 0.438 201 D N -0.321 120.096 120.400 0.029 0.000 2.224 201 D HA -0.042 4.623 4.640 0.041 0.000 0.205 201 D C 1.545 177.857 176.300 0.020 0.000 0.965 201 D CA 1.187 55.196 54.000 0.015 0.000 0.852 201 D CB -0.044 40.762 40.800 0.010 0.000 0.947 201 D HN 0.413 nan 8.370 nan 0.000 0.494 202 A N 0.323 123.161 122.820 0.030 0.000 2.066 202 A HA 0.010 4.355 4.320 0.041 0.000 0.218 202 A C 1.513 179.112 177.584 0.024 0.000 1.157 202 A CA 0.217 52.268 52.037 0.024 0.000 0.670 202 A CB -0.399 18.616 19.000 0.025 0.000 0.804 202 A HN 0.182 nan 8.150 nan 0.000 0.453 203 L N 1.575 122.819 121.223 0.035 0.000 2.533 203 L HA 0.133 4.497 4.340 0.041 0.000 0.239 203 L C 1.422 178.313 176.870 0.035 0.000 1.376 203 L CA -0.312 54.552 54.840 0.040 0.000 1.240 203 L CB -0.297 41.797 42.059 0.058 0.000 1.487 203 L HN 0.593 nan 8.230 nan 0.000 0.419 204 I N -2.649 117.936 120.570 0.024 0.000 2.394 204 I HA -0.118 4.077 4.170 0.041 0.000 0.251 204 I C 1.394 177.525 176.117 0.023 0.000 1.136 204 I CA 1.260 62.572 61.300 0.020 0.000 1.425 204 I CB -0.164 37.843 38.000 0.012 0.000 1.079 204 I HN 0.383 nan 8.210 nan 0.000 0.425 205 N N 1.853 120.568 118.700 0.025 0.000 2.270 205 N HA 0.302 5.066 4.740 0.041 0.000 0.198 205 N C 0.423 175.955 175.510 0.037 0.000 1.117 205 N CA 0.307 53.373 53.050 0.027 0.000 0.845 205 N CB 0.547 39.046 38.487 0.021 0.000 0.980 205 N HN 0.426 nan 8.380 nan 0.000 0.486 206 A N 0.495 123.344 122.820 0.049 0.000 2.440 206 A HA 0.506 4.850 4.320 0.041 0.000 0.251 206 A C 1.468 179.095 177.584 0.073 0.000 1.089 206 A CA 0.022 52.100 52.037 0.068 0.000 0.779 206 A CB 0.475 19.528 19.000 0.088 0.000 1.022 206 A HN 0.245 nan 8.150 nan 0.000 0.492 207 A N 2.836 125.702 122.820 0.077 0.000 1.940 207 A HA 0.067 4.412 4.320 0.041 0.000 0.219 207 A C 1.204 178.842 177.584 0.090 0.000 1.176 207 A CA 1.851 53.931 52.037 0.071 0.000 0.631 207 A CB -0.237 18.801 19.000 0.063 0.000 0.814 207 A HN 1.112 nan 8.150 nan 0.000 0.446 208 R N -3.695 116.882 120.500 0.128 0.000 2.728 208 R HA 0.606 4.970 4.340 0.041 0.000 0.274 208 R C -2.147 174.271 176.300 0.195 0.000 1.030 208 R CA -0.807 55.381 56.100 0.148 0.000 0.876 208 R CB 1.097 31.493 30.300 0.159 0.000 1.259 208 R HN -0.028 nan 8.270 nan 0.000 0.468 209 V N 1.128 121.146 119.914 0.174 0.000 2.483 209 V HA 0.292 4.437 4.120 0.041 0.000 0.297 209 V C -1.149 175.050 176.094 0.174 0.000 1.027 209 V CA -0.619 61.784 62.300 0.172 0.000 0.855 209 V CB 1.612 33.506 31.823 0.119 0.000 0.995 209 V HN 0.752 nan 8.190 nan 0.000 0.424 210 D N 3.930 124.432 120.400 0.169 0.000 2.454 210 D HA 0.314 4.978 4.640 0.041 0.000 0.225 210 D C -1.071 175.138 176.300 -0.152 0.000 1.081 210 D CA -0.196 53.875 54.000 0.117 0.000 0.864 210 D CB 0.853 41.868 40.800 0.358 0.000 1.040 210 D HN 0.338 nan 8.370 nan 0.000 0.517 211 F N 4.617 124.402 119.950 -0.275 0.000 2.427 211 F HA 0.407 4.958 4.527 0.040 0.000 0.346 211 F C -0.588 174.912 175.800 -0.500 0.000 1.120 211 F CA -0.444 57.357 58.000 -0.332 0.000 1.033 211 F CB 0.911 39.790 39.000 -0.203 0.000 1.126 211 F HN 0.303 nan 8.300 nan 0.000 0.462 212 H N 5.367 123.973 119.070 -0.774 0.000 2.717 212 H HA 0.182 4.762 4.556 0.040 0.000 0.366 212 H C -1.524 173.403 175.328 -0.668 0.000 1.132 212 H CA -0.718 54.989 56.048 -0.568 0.000 1.180 212 H CB 2.389 31.870 29.762 -0.467 0.000 1.678 212 H HN 0.694 nan 8.280 nan 0.000 0.537 213 W N 3.823 124.745 121.300 -0.629 0.000 2.656 213 W HA 0.282 4.967 4.660 0.040 0.000 0.327 213 W C -1.744 174.436 176.519 -0.564 0.000 1.041 213 W CA -0.725 56.350 57.345 -0.449 0.000 1.229 213 W CB 1.416 30.792 29.460 -0.140 0.000 1.397 213 W HN 0.594 nan 8.180 nan 0.000 0.479 214 Y N 4.747 124.858 120.300 -0.315 0.000 2.478 214 Y HA 0.118 4.692 4.550 0.040 0.000 0.329 214 Y C 0.926 176.743 175.900 -0.138 0.000 0.967 214 Y CA -0.482 57.524 58.100 -0.157 0.000 1.255 214 Y CB 0.802 39.152 38.460 -0.183 0.000 1.103 214 Y HN 0.321 nan 8.280 nan 0.000 0.497 215 D N 0.536 121.024 120.400 0.146 0.000 2.144 215 D HA -0.163 4.502 4.640 0.041 0.000 0.200 215 D C 1.084 177.485 176.300 0.168 0.000 0.978 215 D CA 1.718 55.866 54.000 0.247 0.000 0.833 215 D CB 0.158 41.112 40.800 0.256 0.000 0.961 215 D HN 0.635 nan 8.370 nan 0.000 0.470 216 D N -0.496 119.972 120.400 0.114 0.000 2.440 216 D HA 0.230 4.895 4.640 0.041 0.000 0.216 216 D C -0.021 176.313 176.300 0.057 0.000 1.150 216 D CA -0.341 53.711 54.000 0.087 0.000 0.832 216 D CB -0.275 40.571 40.800 0.077 0.000 0.992 216 D HN 0.052 nan 8.370 nan 0.000 0.502 217 A N 0.821 123.663 122.820 0.037 0.000 2.310 217 A HA 0.486 4.831 4.320 0.041 0.000 0.299 217 A C 0.599 178.176 177.584 -0.011 0.000 1.147 217 A CA -0.642 51.397 52.037 0.003 0.000 0.818 217 A CB 1.264 20.251 19.000 -0.021 0.000 1.096 217 A HN -0.094 nan 8.150 nan 0.000 0.495 218 K N 0.296 120.697 120.400 0.002 0.000 2.233 218 K HA 0.072 4.417 4.320 0.041 0.000 0.239 218 K C 1.143 177.751 176.600 0.014 0.000 1.064 218 K CA -0.119 56.184 56.287 0.027 0.000 0.884 218 K CB -0.107 32.419 32.500 0.044 0.000 1.166 218 K HN 0.909 nan 8.250 nan 0.000 0.512 219 H N 0.127 119.177 119.070 -0.033 0.000 2.289 219 H HA -0.103 4.482 4.556 0.048 0.000 0.294 219 H C 0.167 175.463 175.328 -0.054 0.000 1.095 219 H CA 1.748 57.772 56.048 -0.040 0.000 1.256 219 H CB 0.055 29.811 29.762 -0.011 0.000 1.359 219 H HN 0.110 nan 8.280 nan 0.000 0.487 220 V N 3.875 123.743 119.914 -0.077 0.000 2.153 220 V HA 0.035 4.179 4.120 0.041 0.000 0.250 220 V C 1.496 177.492 176.094 -0.164 0.000 1.334 220 V CA 0.394 62.615 62.300 -0.133 0.000 1.249 220 V CB -0.816 30.997 31.823 -0.017 0.000 1.371 220 V HN 0.503 nan 8.190 nan 0.000 0.498 221 I N 0.840 121.256 120.570 -0.257 0.000 3.001 221 I HA -0.061 4.133 4.170 0.041 0.000 0.268 221 I C 2.159 178.096 176.117 -0.300 0.000 1.267 221 I CA 1.312 62.430 61.300 -0.304 0.000 1.472 221 I CB -0.599 37.117 38.000 -0.474 0.000 1.089 221 I HN 0.548 nan 8.210 nan 0.000 0.468 222 T N -2.006 112.387 114.554 -0.269 0.000 3.035 222 T HA 0.096 4.471 4.350 0.041 0.000 0.268 222 T C 1.485 176.098 174.700 -0.145 0.000 1.109 222 T CA 0.910 62.859 62.100 -0.251 0.000 1.119 222 T CB 0.075 68.810 68.868 -0.221 0.000 0.900 222 T HN 0.296 nan 8.240 nan 0.000 0.503 223 V N 1.288 121.138 119.914 -0.106 0.000 3.473 223 V HA 0.235 4.380 4.120 0.041 0.000 0.253 223 V C 1.000 177.179 176.094 0.141 0.000 1.340 223 V CA 0.286 62.539 62.300 -0.079 0.000 1.103 223 V CB 0.347 32.045 31.823 -0.209 0.000 0.881 223 V HN 0.641 nan 8.190 nan 0.000 0.451 224 N N 0.176 118.926 118.700 0.083 0.000 2.620 224 N HA 0.044 4.809 4.740 0.041 0.000 0.307 224 N C 1.454 177.025 175.510 0.101 0.000 1.316 224 N CA 0.402 53.504 53.050 0.088 0.000 0.931 224 N CB -0.210 38.286 38.487 0.014 0.000 1.116 224 N HN 0.008 nan 8.380 nan 0.000 0.573 225 S N -2.148 113.571 115.700 0.031 0.000 2.419 225 S HA -0.121 4.374 4.470 0.041 0.000 0.235 225 S C 1.682 176.244 174.600 -0.064 0.000 1.019 225 S CA 0.840 59.036 58.200 -0.006 0.000 0.982 225 S CB -1.052 62.152 63.200 0.007 0.000 0.789 225 S HN 0.782 nan 8.310 nan 0.000 0.490 226 A N 2.305 125.076 122.820 -0.082 0.000 2.238 226 A HA 0.034 4.378 4.320 0.041 0.000 0.208 226 A C 1.931 179.363 177.584 -0.254 0.000 1.177 226 A CA 0.700 52.647 52.037 -0.150 0.000 0.804 226 A CB -1.056 17.796 19.000 -0.247 0.000 0.823 226 A HN 0.893 nan 8.150 nan 0.000 0.482 227 H N -1.246 117.672 119.070 -0.252 0.000 2.389 227 H HA -0.174 4.407 4.556 0.041 0.000 0.299 227 H C 1.649 176.796 175.328 -0.301 0.000 1.081 227 H CA 1.760 57.621 56.048 -0.311 0.000 1.345 227 H CB -0.529 29.108 29.762 -0.208 0.000 1.393 227 H HN 0.682 nan 8.280 nan 0.000 0.520 228 H N 1.022 119.751 119.070 -0.569 0.000 2.321 228 H HA -0.014 4.566 4.556 0.041 0.000 0.300 228 H C 2.644 177.863 175.328 -0.182 0.000 1.087 228 H CA 1.646 57.483 56.048 -0.351 0.000 1.319 228 H CB 0.070 29.611 29.762 -0.368 0.000 1.379 228 H HN 0.554 nan 8.280 nan 0.000 0.501 229 A N 0.769 123.580 122.820 -0.015 0.000 1.877 229 A HA -0.161 4.184 4.320 0.041 0.000 0.216 229 A C 2.263 179.858 177.584 0.018 0.000 1.186 229 A CA 1.491 53.565 52.037 0.063 0.000 0.620 229 A CB -0.782 18.344 19.000 0.210 0.000 0.822 229 A HN 0.345 nan 8.150 nan 0.000 0.443 230 L N 0.222 121.336 121.223 -0.181 0.000 2.043 230 L HA -0.209 4.155 4.340 0.041 0.000 0.212 230 L C 2.162 178.839 176.870 -0.321 0.000 1.075 230 L CA 2.613 57.236 54.840 -0.362 0.000 0.752 230 L CB -0.702 40.937 42.059 -0.700 0.000 0.891 230 L HN 0.551 nan 8.230 nan 0.000 0.432 231 E N -0.792 119.263 120.200 -0.242 0.000 2.072 231 E HA -0.268 4.106 4.350 0.041 0.000 0.191 231 E C 2.049 178.572 176.600 -0.129 0.000 0.985 231 E CA 1.262 57.546 56.400 -0.193 0.000 0.801 231 E CB -0.152 29.500 29.700 -0.080 0.000 0.750 231 E HN 0.682 nan 8.360 nan 0.000 0.452 232 E N 1.016 121.175 120.200 -0.068 0.000 2.051 232 E HA -0.239 4.135 4.350 0.041 0.000 0.192 232 E C 1.351 177.933 176.600 -0.030 0.000 0.991 232 E CA 1.535 57.919 56.400 -0.025 0.000 0.799 232 E CB 0.085 29.787 29.700 0.003 0.000 0.748 232 E HN 0.131 nan 8.360 nan 0.000 0.449 233 D N 0.171 120.535 120.400 -0.060 0.000 2.144 233 D HA -0.123 4.541 4.640 0.041 0.000 0.200 233 D C 2.120 178.399 176.300 -0.034 0.000 0.978 233 D CA 0.983 54.946 54.000 -0.061 0.000 0.833 233 D CB -0.109 40.546 40.800 -0.242 0.000 0.961 233 D HN 0.140 nan 8.370 nan 0.000 0.470 234 V N 1.124 120.844 119.914 -0.322 0.000 2.427 234 V HA -0.167 3.977 4.120 0.041 0.000 0.248 234 V C 2.501 178.468 176.094 -0.212 0.000 1.051 234 V CA 0.909 62.865 62.300 -0.573 0.000 1.048 234 V CB -0.245 31.047 31.823 -0.886 0.000 0.666 234 V HN 0.157 nan 8.190 nan 0.000 0.456 235 I N 0.442 120.929 120.570 -0.138 0.000 2.202 235 I HA -0.225 3.970 4.170 0.041 0.000 0.242 235 I C 2.691 178.836 176.117 0.047 0.000 1.091 235 I CA 1.478 62.758 61.300 -0.033 0.000 1.368 235 I CB -0.568 37.450 38.000 0.030 0.000 1.058 235 I HN 0.282 nan 8.210 nan 0.000 0.410 236 A N 0.743 123.612 122.820 0.083 0.000 1.908 236 A HA -0.289 4.055 4.320 0.041 0.000 0.218 236 A C 2.257 179.964 177.584 0.205 0.000 1.181 236 A CA 1.708 53.826 52.037 0.135 0.000 0.627 236 A CB -1.100 17.989 19.000 0.149 0.000 0.818 236 A HN 0.483 nan 8.150 nan 0.000 0.445 237 F N 0.318 120.342 119.950 0.122 0.000 2.095 237 F HA -0.227 4.325 4.527 0.042 0.000 0.298 237 F C 2.294 178.189 175.800 0.159 0.000 1.104 237 F CA 2.268 60.397 58.000 0.214 0.000 1.232 237 F CB -0.305 38.907 39.000 0.353 0.000 0.987 237 F HN 0.174 nan 8.300 nan 0.000 0.475 238 M N -0.306 119.281 119.600 -0.023 0.000 2.117 238 M HA -0.247 4.258 4.480 0.041 0.000 0.262 238 M C 2.229 178.453 176.300 -0.127 0.000 1.065 238 M CA 1.833 56.911 55.300 -0.370 0.000 1.114 238 M CB -0.557 31.600 32.600 -0.738 0.000 1.361 238 M HN 0.193 nan 8.290 nan 0.000 0.408 239 Q N 0.138 119.939 119.800 0.002 0.000 2.124 239 Q HA -0.194 4.171 4.340 0.041 0.000 0.202 239 Q C 1.931 177.963 176.000 0.053 0.000 0.977 239 Q CA 1.471 57.314 55.803 0.067 0.000 0.850 239 Q CB -0.099 28.689 28.738 0.084 0.000 0.901 239 Q HN 0.469 nan 8.270 nan 0.000 0.429 240 Q N -0.070 119.751 119.800 0.036 0.000 2.234 240 Q HA -0.132 4.232 4.340 0.041 0.000 0.206 240 Q C -0.038 175.970 176.000 0.012 0.000 0.980 240 Q CA 0.862 56.686 55.803 0.036 0.000 0.869 240 Q CB 0.295 29.072 28.738 0.066 0.000 0.912 240 Q HN 0.295 nan 8.270 nan 0.000 0.436 241 E N 0.000 120.197 120.200 -0.006 0.000 2.725 241 E HA 0.000 4.374 4.350 0.041 0.000 0.291 241 E CA 0.000 56.427 56.400 0.045 0.000 0.976 241 E CB 0.000 29.716 29.700 0.027 0.000 0.812 241 E HN 0.000 nan 8.360 nan 0.000 0.440