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 3dkr_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 DVIAFMQQEN E 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 0.000 175.784 175.800 -0.026 0.000 0.967 3 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 3 F CB 0.000 38.972 39.000 -0.046 0.000 1.145 4 R N 3.825 123.769 120.500 -0.926 0.000 2.229 4 R HA 0.397 4.766 4.340 0.050 0.000 0.332 4 R C -0.807 174.833 176.300 -1.099 0.000 0.989 4 R CA -0.860 54.791 56.100 -0.748 0.000 0.842 4 R CB 1.505 31.558 30.300 -0.412 0.000 1.119 4 R HN 0.528 nan 8.270 nan 0.000 0.456 5 K N 4.582 124.628 120.400 -0.590 0.000 2.383 5 K HA 0.155 4.505 4.320 0.050 0.000 0.286 5 K C -2.052 174.441 176.600 -0.179 0.000 1.051 5 K CA -1.270 54.864 56.287 -0.255 0.000 0.974 5 K CB 0.362 32.866 32.500 0.007 0.000 0.968 5 K HN 0.524 nan 8.250 nan 0.000 0.475 6 P HA 0.097 nan 4.420 nan 0.000 0.271 6 P C -0.665 176.622 177.300 -0.022 0.000 1.218 6 P CA -0.237 62.817 63.100 -0.077 0.000 0.780 6 P CB 0.610 32.270 31.700 -0.067 0.000 0.901 7 Q N 2.148 121.948 119.800 0.001 0.000 2.301 7 Q HA 0.437 4.807 4.340 0.050 0.000 0.267 7 Q C -2.176 173.874 176.000 0.084 0.000 1.035 7 Q CA -2.036 53.789 55.803 0.037 0.000 0.856 7 Q CB 1.137 29.900 28.738 0.041 0.000 1.337 7 Q HN 0.387 nan 8.270 nan 0.000 0.450 8 P HA 0.143 nan 4.420 nan 0.000 0.269 8 P C -0.833 176.543 177.300 0.127 0.000 1.215 8 P CA 0.157 63.245 63.100 -0.021 0.000 0.780 8 P CB 0.245 31.901 31.700 -0.073 0.000 0.898 9 F N -1.939 117.952 119.950 -0.098 0.000 2.662 9 F HA 0.762 5.314 4.527 0.043 0.000 0.312 9 F C -1.139 174.641 175.800 -0.032 0.000 1.113 9 F CA -1.336 56.629 58.000 -0.058 0.000 0.951 9 F CB 1.908 40.841 39.000 -0.111 0.000 1.344 9 F HN 0.330 nan 8.300 nan 0.000 0.462 10 E N 1.258 121.551 120.200 0.155 0.000 2.304 10 E HA 0.433 4.813 4.350 0.050 0.000 0.277 10 E C -2.316 174.430 176.600 0.243 0.000 0.898 10 E CA -0.774 55.698 56.400 0.120 0.000 0.764 10 E CB 1.727 31.555 29.700 0.213 0.000 1.216 10 E HN 0.620 nan 8.360 nan 0.000 0.419 11 Y N 1.780 122.226 120.300 0.243 0.000 2.352 11 Y HA 0.312 4.893 4.550 0.051 0.000 0.339 11 Y C 0.257 176.272 175.900 0.191 0.000 0.992 11 Y CA -1.256 56.968 58.100 0.206 0.000 1.100 11 Y CB 1.245 39.824 38.460 0.197 0.000 1.192 11 Y HN 0.386 nan 8.280 nan 0.000 0.458 12 E N 1.505 121.908 120.200 0.339 0.000 2.354 12 E HA 0.437 4.817 4.350 0.050 0.000 0.269 12 E C 0.356 177.116 176.600 0.268 0.000 1.036 12 E CA -0.040 56.533 56.400 0.290 0.000 0.876 12 E CB 1.523 31.340 29.700 0.195 0.000 1.009 12 E HN 0.902 nan 8.360 nan 0.000 0.416 13 G N 0.277 109.286 108.800 0.349 0.000 3.257 13 G HA2 0.453 4.443 3.960 0.050 0.000 0.205 13 G HA3 0.453 4.443 3.960 0.050 0.000 0.205 13 G C 0.381 175.473 174.900 0.320 0.000 1.234 13 G CA 0.341 45.587 45.100 0.244 0.000 0.918 13 G HN 0.496 nan 8.290 nan 0.000 0.602 14 T N -2.782 111.927 114.554 0.258 0.000 3.429 14 T HA 0.163 4.543 4.350 0.050 0.000 0.212 14 T C 1.413 176.286 174.700 0.288 0.000 0.980 14 T CA 1.294 63.521 62.100 0.213 0.000 1.201 14 T CB -0.108 68.814 68.868 0.090 0.000 1.289 14 T HN 0.439 nan 8.240 nan 0.000 0.346 15 D N 1.299 121.815 120.400 0.193 0.000 2.262 15 D HA 0.076 4.746 4.640 0.050 0.000 0.212 15 D C 0.218 176.679 176.300 0.267 0.000 0.964 15 D CA 0.679 54.802 54.000 0.204 0.000 0.875 15 D CB -0.093 40.777 40.800 0.116 0.000 0.996 15 D HN 0.409 nan 8.370 nan 0.000 0.497 16 T N -0.083 114.573 114.554 0.170 0.000 2.861 16 T HA 0.618 4.997 4.350 0.050 0.000 0.287 16 T C -0.197 174.392 174.700 -0.185 0.000 1.003 16 T CA -0.613 61.587 62.100 0.165 0.000 0.977 16 T CB 2.074 71.182 68.868 0.399 0.000 0.996 16 T HN 0.226 nan 8.240 nan 0.000 0.448 17 G N 0.859 109.473 108.800 -0.310 0.000 2.481 17 G HA2 0.681 4.671 3.960 0.050 0.000 0.315 17 G HA3 0.681 4.671 3.960 0.050 0.000 0.315 17 G C -1.439 173.462 174.900 0.003 0.000 1.231 17 G CA -0.635 44.161 45.100 -0.506 0.000 0.968 17 G HN 0.686 nan 8.290 nan 0.000 0.482 18 V N 0.856 120.794 119.914 0.039 0.000 2.577 18 V HA 0.429 4.579 4.120 0.050 0.000 0.303 18 V C -0.269 175.896 176.094 0.119 0.000 1.042 18 V CA -0.759 61.621 62.300 0.133 0.000 0.872 18 V CB 1.738 33.635 31.823 0.123 0.000 0.998 18 V HN 0.580 nan 8.190 nan 0.000 0.423 19 V N 6.204 126.185 119.914 0.113 0.000 2.407 19 V HA 0.476 4.626 4.120 0.050 0.000 0.278 19 V C -0.194 175.918 176.094 0.030 0.000 1.037 19 V CA -0.356 61.982 62.300 0.064 0.000 0.900 19 V CB 1.448 33.313 31.823 0.071 0.000 0.983 19 V HN 0.630 nan 8.190 nan 0.000 0.459 20 L N 6.447 127.633 121.223 -0.062 0.000 2.325 20 L HA 0.578 4.947 4.340 0.050 0.000 0.281 20 L C -0.758 176.019 176.870 -0.156 0.000 1.004 20 L CA -0.374 54.438 54.840 -0.046 0.000 0.823 20 L CB 1.609 43.651 42.059 -0.028 0.000 1.236 20 L HN 0.418 nan 8.230 nan 0.000 0.415 21 L N 3.406 124.569 121.223 -0.101 0.000 2.287 21 L HA 0.415 4.785 4.340 0.050 0.000 0.287 21 L C 0.124 176.957 176.870 -0.061 0.000 1.022 21 L CA -0.876 53.876 54.840 -0.147 0.000 0.814 21 L CB 1.195 43.305 42.059 0.084 0.000 1.217 21 L HN 0.638 nan 8.230 nan 0.000 0.420 22 H N 2.291 121.257 119.070 -0.173 0.000 2.408 22 H HA 0.702 5.286 4.556 0.047 0.000 0.345 22 H C -0.045 175.308 175.328 0.040 0.000 1.547 22 H CA -0.434 55.558 56.048 -0.094 0.000 1.447 22 H CB 0.500 30.137 29.762 -0.208 0.000 1.686 22 H HN 0.604 nan 8.280 nan 0.000 0.625 23 A N -0.146 122.844 122.820 0.282 0.000 2.286 23 A HA 0.283 4.633 4.320 0.050 0.000 0.286 23 A C -0.996 176.720 177.584 0.220 0.000 1.097 23 A CA -0.604 51.555 52.037 0.203 0.000 0.821 23 A CB -0.206 18.892 19.000 0.164 0.000 1.076 23 A HN 0.702 nan 8.150 nan 0.000 0.490 24 Y N 1.763 122.065 120.300 0.004 0.000 2.526 24 Y HA 0.247 4.827 4.550 0.051 0.000 0.330 24 Y C 1.698 177.616 175.900 0.029 0.000 1.156 24 Y CA 1.272 59.395 58.100 0.037 0.000 1.419 24 Y CB 0.072 38.528 38.460 -0.008 0.000 1.250 24 Y HN 1.499 nan 8.280 nan 0.000 0.540 25 T N 0.504 114.898 114.554 -0.267 0.000 7.578 25 T HA -0.233 4.147 4.350 0.050 0.000 0.299 25 T C 0.620 175.079 174.700 -0.402 0.000 2.097 25 T CA 1.025 62.680 62.100 -0.741 0.000 3.248 25 T CB -2.119 65.894 68.868 -1.426 0.000 2.014 25 T HN 1.238 nan 8.240 nan 0.000 1.198 26 G N 0.774 109.551 108.800 -0.037 0.000 2.582 26 G HA2 0.703 4.693 3.960 0.050 0.000 0.232 26 G HA3 0.703 4.693 3.960 0.050 0.000 0.232 26 G C 0.083 174.793 174.900 -0.317 0.000 1.458 26 G CA 0.360 45.398 45.100 -0.103 0.000 1.062 26 G HN 1.980 nan 8.290 nan 0.000 0.566 27 S N -2.478 112.786 115.700 -0.726 0.000 2.663 27 S HA 0.373 4.873 4.470 0.050 0.000 0.264 27 S C -2.696 171.483 174.600 -0.702 0.000 1.112 27 S CA -0.387 57.218 58.200 -0.991 0.000 0.823 27 S CB 1.185 64.189 63.200 -0.328 0.000 1.111 27 S HN 0.148 nan 8.310 nan 0.000 0.476 28 P HA -0.036 nan 4.420 nan 0.000 0.218 28 P C 0.873 178.174 177.300 0.002 0.000 1.146 28 P CA 1.592 64.635 63.100 -0.095 0.000 0.813 28 P CB -0.478 31.261 31.700 0.065 0.000 0.778 29 N N -0.743 117.896 118.700 -0.100 0.000 2.272 29 N HA -0.162 4.608 4.740 0.050 0.000 0.185 29 N C 1.103 176.493 175.510 -0.199 0.000 1.014 29 N CA 0.806 53.772 53.050 -0.141 0.000 0.870 29 N CB -0.474 37.919 38.487 -0.158 0.000 0.975 29 N HN 0.163 nan 8.380 nan 0.000 0.433 30 D N 0.197 120.491 120.400 -0.176 0.000 2.221 30 D HA -0.125 4.545 4.640 0.050 0.000 0.204 30 D C 1.207 177.405 176.300 -0.169 0.000 0.982 30 D CA 1.062 54.958 54.000 -0.173 0.000 0.857 30 D CB 0.037 40.784 40.800 -0.087 0.000 0.934 30 D HN 0.337 nan 8.370 nan 0.000 0.475 31 M N -0.099 119.448 119.600 -0.089 0.000 2.346 31 M HA 0.116 4.626 4.480 0.050 0.000 0.280 31 M C 0.911 177.249 176.300 0.063 0.000 1.075 31 M CA -0.064 55.226 55.300 -0.017 0.000 0.989 31 M CB 0.168 32.772 32.600 0.007 0.000 1.447 31 M HN -0.137 nan 8.290 nan 0.000 0.511 32 N N 1.383 120.066 118.700 -0.029 0.000 2.043 32 N HA -0.132 4.638 4.740 0.050 0.000 0.193 32 N C 1.418 177.024 175.510 0.161 0.000 1.037 32 N CA 1.602 54.671 53.050 0.031 0.000 0.851 32 N CB -0.337 38.062 38.487 -0.148 0.000 1.027 32 N HN 0.209 nan 8.380 nan 0.000 0.422 33 F N 0.817 120.716 119.950 -0.085 0.000 2.102 33 F HA -0.030 4.529 4.527 0.052 0.000 0.298 33 F C 2.361 178.144 175.800 -0.029 0.000 1.105 33 F CA 0.538 58.462 58.000 -0.128 0.000 1.239 33 F CB -1.188 37.557 39.000 -0.425 0.000 0.991 33 F HN 0.025 nan 8.300 nan 0.000 0.474 34 M N 0.982 120.659 119.600 0.129 0.000 2.086 34 M HA -0.061 4.449 4.480 0.050 0.000 0.261 34 M C 2.275 178.646 176.300 0.120 0.000 1.067 34 M CA 2.065 57.393 55.300 0.046 0.000 1.116 34 M CB -1.017 31.546 32.600 -0.063 0.000 1.348 34 M HN 0.036 nan 8.290 nan 0.000 0.407 35 A N 0.399 123.336 122.820 0.195 0.000 1.908 35 A HA -0.194 4.156 4.320 0.050 0.000 0.218 35 A C 2.241 180.104 177.584 0.466 0.000 1.181 35 A CA 1.869 54.093 52.037 0.312 0.000 0.627 35 A CB -0.681 18.545 19.000 0.377 0.000 0.818 35 A HN 0.544 nan 8.150 nan 0.000 0.445 36 R N -0.587 120.153 120.500 0.399 0.000 2.092 36 R HA -0.001 4.368 4.340 0.050 0.000 0.231 36 R C 2.461 178.856 176.300 0.158 0.000 1.119 36 R CA 1.326 57.580 56.100 0.257 0.000 0.970 36 R CB -1.195 29.215 30.300 0.182 0.000 0.864 36 R HN 0.536 nan 8.270 nan 0.000 0.440 37 A N 1.383 124.295 122.820 0.152 0.000 1.908 37 A HA -0.123 4.227 4.320 0.050 0.000 0.218 37 A C 2.377 180.034 177.584 0.121 0.000 1.181 37 A CA 1.196 53.298 52.037 0.108 0.000 0.627 37 A CB -0.597 18.456 19.000 0.089 0.000 0.818 37 A HN 0.189 nan 8.150 nan 0.000 0.445 38 L N -1.033 120.279 121.223 0.149 0.000 2.056 38 L HA -0.232 4.138 4.340 0.050 0.000 0.207 38 L C 2.892 179.934 176.870 0.286 0.000 1.078 38 L CA 1.749 56.722 54.840 0.222 0.000 0.749 38 L CB -0.571 41.572 42.059 0.140 0.000 0.901 38 L HN 0.591 nan 8.230 nan 0.000 0.433 39 Q N 0.463 120.401 119.800 0.231 0.000 2.096 39 Q HA -0.221 4.149 4.340 0.050 0.000 0.204 39 Q C 2.335 178.364 176.000 0.048 0.000 0.982 39 Q CA 1.539 57.420 55.803 0.131 0.000 0.850 39 Q CB 0.064 28.787 28.738 -0.025 0.000 0.901 39 Q HN 0.413 nan 8.270 nan 0.000 0.422 40 R N -0.530 119.996 120.500 0.044 0.000 2.152 40 R HA -0.024 4.346 4.340 0.050 0.000 0.232 40 R C 1.743 178.048 176.300 0.008 0.000 1.117 40 R CA 1.179 57.285 56.100 0.011 0.000 0.981 40 R CB 0.040 30.347 30.300 0.011 0.000 0.870 40 R HN 0.069 nan 8.270 nan 0.000 0.451 41 S N -0.718 115.009 115.700 0.046 0.000 2.577 41 S HA 0.165 4.665 4.470 0.050 0.000 0.219 41 S C 0.890 175.372 174.600 -0.198 0.000 0.962 41 S CA 0.511 58.705 58.200 -0.011 0.000 0.921 41 S CB 1.142 64.413 63.200 0.120 0.000 0.789 41 S HN 0.651 nan 8.310 nan 0.000 0.497 42 G N 0.780 109.505 108.800 -0.126 0.000 2.132 42 G HA2 -0.256 3.734 3.960 0.050 0.000 0.234 42 G HA3 -0.256 3.734 3.960 0.050 0.000 0.234 42 G C -0.218 174.548 174.900 -0.223 0.000 0.989 42 G CA -0.325 44.670 45.100 -0.175 0.000 0.676 42 G HN 0.486 nan 8.290 nan 0.000 0.522 43 Y N 0.697 121.004 120.300 0.012 0.000 2.301 43 Y HA 0.531 5.111 4.550 0.049 0.000 0.325 43 Y C 1.389 177.290 175.900 0.002 0.000 1.203 43 Y CA 0.154 58.245 58.100 -0.015 0.000 1.255 43 Y CB 1.155 39.606 38.460 -0.014 0.000 1.232 43 Y HN 0.267 nan 8.280 nan 0.000 0.501 44 G N 1.113 109.930 108.800 0.029 0.000 2.503 44 G HA2 0.486 4.476 3.960 0.050 0.000 0.257 44 G HA3 0.486 4.476 3.960 0.050 0.000 0.257 44 G C -1.260 173.669 174.900 0.049 0.000 1.214 44 G CA -0.375 44.719 45.100 -0.009 0.000 0.839 44 G HN 0.472 nan 8.290 nan 0.000 0.559 45 V N 1.402 121.406 119.914 0.149 0.000 2.888 45 V HA 0.464 4.614 4.120 0.050 0.000 0.309 45 V C -1.495 174.627 176.094 0.046 0.000 1.114 45 V CA -0.871 61.477 62.300 0.080 0.000 0.940 45 V CB 1.879 33.746 31.823 0.073 0.000 1.021 45 V HN 0.749 nan 8.190 nan 0.000 0.426 46 Y N 3.517 123.720 120.300 -0.162 0.000 2.386 46 Y HA 0.754 5.331 4.550 0.046 0.000 0.334 46 Y C -0.969 174.715 175.900 -0.359 0.000 1.002 46 Y CA -1.319 56.642 58.100 -0.231 0.000 1.068 46 Y CB 2.235 40.679 38.460 -0.027 0.000 1.203 46 Y HN 0.361 nan 8.280 nan 0.000 0.443 47 V N 9.066 128.432 119.914 -0.913 0.000 2.327 47 V HA 0.376 4.526 4.120 0.050 0.000 0.272 47 V C -2.315 173.228 176.094 -0.918 0.000 1.019 47 V CA -1.605 60.139 62.300 -0.926 0.000 0.814 47 V CB 0.839 31.968 31.823 -1.157 0.000 1.040 47 V HN 0.620 nan 8.190 nan 0.000 0.440 48 P HA 0.280 nan 4.420 nan 0.000 0.274 48 P C -0.776 176.230 177.300 -0.490 0.000 1.256 48 P CA -0.479 62.167 63.100 -0.755 0.000 0.795 48 P CB 1.610 32.873 31.700 -0.729 0.000 1.038 49 L N 1.154 122.199 121.223 -0.296 0.000 2.296 49 L HA 0.480 4.850 4.340 0.050 0.000 0.286 49 L C -0.844 175.995 176.870 -0.051 0.000 1.023 49 L CA -0.655 54.124 54.840 -0.102 0.000 0.812 49 L CB -0.007 42.047 42.059 -0.007 0.000 1.223 49 L HN 0.040 nan 8.230 nan 0.000 0.421 50 F N 2.605 122.598 119.950 0.070 0.000 2.429 50 F HA 0.313 4.868 4.527 0.046 0.000 0.348 50 F C 1.321 177.255 175.800 0.223 0.000 1.109 50 F CA -0.073 57.859 58.000 -0.113 0.000 1.232 50 F CB 0.677 39.169 39.000 -0.846 0.000 1.157 50 F HN 0.509 nan 8.300 nan 0.000 0.564 51 S N 1.629 117.712 115.700 0.638 0.000 2.558 51 S HA 0.314 4.814 4.470 0.050 0.000 0.293 51 S C 1.159 176.164 174.600 0.675 0.000 1.292 51 S CA 0.886 59.411 58.200 0.541 0.000 1.063 51 S CB 0.080 63.520 63.200 0.401 0.000 0.831 51 S HN 1.109 nan 8.310 nan 0.000 0.499 52 G N 2.245 111.286 108.800 0.403 0.000 2.253 52 G HA2 -0.232 3.758 3.960 0.050 0.000 0.251 52 G HA3 -0.232 3.758 3.960 0.050 0.000 0.251 52 G C -0.072 174.939 174.900 0.185 0.000 0.998 52 G CA 0.340 45.611 45.100 0.286 0.000 0.621 52 G HN 0.755 nan 8.290 nan 0.000 0.524 53 H N -0.588 118.611 119.070 0.216 0.000 2.499 53 H HA 0.506 5.089 4.556 0.044 0.000 0.352 53 H C 1.372 176.774 175.328 0.123 0.000 1.237 53 H CA 0.856 56.989 56.048 0.142 0.000 1.343 53 H CB 1.118 30.976 29.762 0.161 0.000 1.578 53 H HN 1.210 nan 8.280 nan 0.000 0.577 54 G N 0.512 109.450 108.800 0.231 0.000 2.160 54 G HA2 -0.276 3.714 3.960 0.050 0.000 0.251 54 G HA3 -0.276 3.714 3.960 0.050 0.000 0.251 54 G C 0.394 175.479 174.900 0.309 0.000 1.008 54 G CA 0.695 45.936 45.100 0.236 0.000 0.724 54 G HN 0.938 nan 8.290 nan 0.000 0.514 55 T N -4.373 110.295 114.554 0.190 0.000 2.927 55 T HA 0.644 5.024 4.350 0.050 0.000 0.286 55 T C 1.128 175.624 174.700 -0.341 0.000 1.040 55 T CA 0.218 62.373 62.100 0.092 0.000 1.010 55 T CB 2.038 70.931 68.868 0.041 0.000 1.177 55 T HN 0.900 nan 8.240 nan 0.000 0.546 56 V N 0.057 119.670 119.914 -0.501 0.000 3.141 56 V HA 0.159 4.309 4.120 0.050 0.000 0.265 56 V C 0.637 176.478 176.094 -0.421 0.000 1.126 56 V CA 1.490 63.317 62.300 -0.789 0.000 1.141 56 V CB -0.796 30.742 31.823 -0.475 0.000 0.743 56 V HN 0.936 nan 8.190 nan 0.000 0.492 57 E N 0.244 120.300 120.200 -0.239 0.000 2.101 57 E HA 0.341 4.721 4.350 0.050 0.000 0.260 57 E C -1.849 174.697 176.600 -0.090 0.000 0.897 57 E CA -2.735 53.580 56.400 -0.140 0.000 0.744 57 E CB 1.647 31.299 29.700 -0.079 0.000 1.140 57 E HN 0.194 nan 8.360 nan 0.000 0.419 58 P HA -0.150 nan 4.420 nan 0.000 0.218 58 P C 0.967 178.334 177.300 0.112 0.000 1.146 58 P CA 1.005 64.114 63.100 0.014 0.000 0.813 58 P CB 0.186 31.881 31.700 -0.009 0.000 0.778 59 L N -0.824 120.439 121.223 0.066 0.000 2.265 59 L HA -0.172 4.198 4.340 0.050 0.000 0.215 59 L C 1.810 178.656 176.870 -0.040 0.000 1.117 59 L CA 1.203 56.056 54.840 0.021 0.000 0.782 59 L CB -0.926 41.123 42.059 -0.018 0.000 0.914 59 L HN -0.027 nan 8.230 nan 0.000 0.441 60 D N 0.442 120.833 120.400 -0.015 0.000 2.182 60 D HA -0.178 4.492 4.640 0.050 0.000 0.201 60 D C 2.209 178.529 176.300 0.033 0.000 0.986 60 D CA 1.238 55.235 54.000 -0.004 0.000 0.847 60 D CB -0.075 40.734 40.800 0.015 0.000 0.942 60 D HN 0.346 nan 8.370 nan 0.000 0.467 61 I N 0.231 120.820 120.570 0.032 0.000 2.226 61 I HA -0.245 3.955 4.170 0.050 0.000 0.245 61 I C 2.226 178.460 176.117 0.196 0.000 1.100 61 I CA 0.853 62.190 61.300 0.061 0.000 1.374 61 I CB -0.090 37.853 38.000 -0.095 0.000 1.057 61 I HN -0.010 nan 8.210 nan 0.000 0.413 62 L N -0.309 120.960 121.223 0.076 0.000 2.270 62 L HA -0.071 4.299 4.340 0.050 0.000 0.210 62 L C 2.462 179.207 176.870 -0.208 0.000 1.104 62 L CA 1.474 56.289 54.840 -0.041 0.000 0.804 62 L CB -0.564 41.390 42.059 -0.175 0.000 0.937 62 L HN 0.392 nan 8.230 nan 0.000 0.450 63 T N -4.856 109.550 114.554 -0.246 0.000 2.990 63 T HA 0.092 4.472 4.350 0.050 0.000 0.250 63 T C 1.499 176.145 174.700 -0.090 0.000 1.041 63 T CA -0.079 61.868 62.100 -0.255 0.000 1.010 63 T CB 0.231 68.909 68.868 -0.316 0.000 1.003 63 T HN 0.140 nan 8.240 nan 0.000 0.499 64 K N 0.592 120.978 120.400 -0.023 0.000 2.402 64 K HA 0.411 4.761 4.320 0.050 0.000 0.204 64 K C 0.731 177.370 176.600 0.066 0.000 1.056 64 K CA -0.232 56.070 56.287 0.024 0.000 1.069 64 K CB 1.403 33.934 32.500 0.052 0.000 0.888 64 K HN 0.387 nan 8.250 nan 0.000 0.546 65 G N 1.529 110.381 108.800 0.087 0.000 2.533 65 G HA2 0.480 4.470 3.960 0.050 0.000 0.304 65 G HA3 0.480 4.470 3.960 0.050 0.000 0.304 65 G C -1.280 173.301 174.900 -0.531 0.000 1.263 65 G CA -0.514 44.592 45.100 0.010 0.000 0.964 65 G HN 0.218 nan 8.290 nan 0.000 0.479 66 N N -0.223 117.661 118.700 -1.360 0.000 2.961 66 N HA 0.450 5.220 4.740 0.050 0.000 0.245 66 N C -2.729 171.841 175.510 -1.567 0.000 1.404 66 N CA -1.437 50.832 53.050 -1.303 0.000 0.880 66 N CB 1.851 40.012 38.487 -0.544 0.000 1.461 66 N HN 0.074 nan 8.380 nan 0.000 0.510 67 P HA -0.090 nan 4.420 nan 0.000 0.218 67 P C 0.109 177.126 177.300 -0.472 0.000 1.148 67 P CA 1.223 64.038 63.100 -0.475 0.000 0.822 67 P CB 0.129 31.615 31.700 -0.357 0.000 0.784 68 D N -0.722 119.507 120.400 -0.285 0.000 2.117 68 D HA -0.086 4.583 4.640 0.050 0.000 0.198 68 D C 2.047 178.272 176.300 -0.125 0.000 0.982 68 D CA 1.015 54.986 54.000 -0.048 0.000 0.828 68 D CB -0.504 40.311 40.800 0.026 0.000 0.967 68 D HN 0.207 nan 8.370 nan 0.000 0.464 69 I N 0.383 120.775 120.570 -0.297 0.000 2.179 69 I HA -0.244 3.955 4.170 0.050 0.000 0.242 69 I C 2.391 178.402 176.117 -0.177 0.000 1.088 69 I CA 0.870 62.026 61.300 -0.241 0.000 1.357 69 I CB -0.241 37.584 38.000 -0.292 0.000 1.051 69 I HN 0.081 nan 8.210 nan 0.000 0.409 70 W N 0.254 121.341 121.300 -0.355 0.000 2.402 70 W HA -0.194 4.490 4.660 0.040 0.000 0.286 70 W C 2.411 178.360 176.519 -0.950 0.000 1.221 70 W CA 0.322 57.244 57.345 -0.706 0.000 1.257 70 W CB -1.475 27.304 29.460 -1.135 0.000 1.120 70 W HN 0.418 nan 8.180 nan 0.000 0.551 71 W N 1.256 122.003 121.300 -0.920 0.000 2.379 71 W HA -0.139 4.551 4.660 0.050 0.000 0.307 71 W C 2.160 178.542 176.519 -0.228 0.000 1.200 71 W CA 2.043 59.000 57.345 -0.647 0.000 1.297 71 W CB -0.478 28.876 29.460 -0.176 0.000 1.140 71 W HN -0.145 nan 8.180 nan 0.000 0.507 72 A N 0.990 123.632 122.820 -0.297 0.000 1.940 72 A HA -0.266 4.083 4.320 0.050 0.000 0.219 72 A C 1.754 179.192 177.584 -0.244 0.000 1.176 72 A CA 2.076 53.913 52.037 -0.334 0.000 0.631 72 A CB -0.968 17.936 19.000 -0.160 0.000 0.814 72 A HN 0.516 nan 8.150 nan 0.000 0.446 73 E N -0.241 119.889 120.200 -0.117 0.000 2.106 73 E HA -0.100 4.280 4.350 0.050 0.000 0.192 73 E C 2.312 178.887 176.600 -0.041 0.000 0.984 73 E CA 1.251 57.641 56.400 -0.015 0.000 0.806 73 E CB -0.127 29.665 29.700 0.153 0.000 0.750 73 E HN 0.598 nan 8.360 nan 0.000 0.458 74 S N 0.772 116.444 115.700 -0.046 0.000 2.368 74 S HA -0.162 4.338 4.470 0.050 0.000 0.224 74 S C 2.241 176.768 174.600 -0.122 0.000 1.029 74 S CA 1.335 59.535 58.200 0.000 0.000 0.988 74 S CB -0.233 63.060 63.200 0.156 0.000 0.838 74 S HN 0.362 nan 8.310 nan 0.000 0.462 75 S N 2.500 117.968 115.700 -0.388 0.000 2.383 75 S HA 0.027 4.527 4.470 0.050 0.000 0.227 75 S C 2.065 176.550 174.600 -0.192 0.000 1.026 75 S CA 0.862 58.806 58.200 -0.427 0.000 0.981 75 S CB -0.638 62.088 63.200 -0.790 0.000 0.818 75 S HN 0.495 nan 8.310 nan 0.000 0.472 76 A N 2.138 124.867 122.820 -0.150 0.000 1.933 76 A HA 0.283 4.633 4.320 0.050 0.000 0.218 76 A C 2.524 180.141 177.584 0.054 0.000 1.175 76 A CA 1.755 53.764 52.037 -0.047 0.000 0.628 76 A CB -1.433 17.543 19.000 -0.039 0.000 0.814 76 A HN 0.859 nan 8.150 nan 0.000 0.444 77 A N -0.589 122.280 122.820 0.083 0.000 1.898 77 A HA 0.029 4.379 4.320 0.050 0.000 0.216 77 A C 2.226 179.952 177.584 0.236 0.000 1.181 77 A CA 1.681 53.875 52.037 0.262 0.000 0.620 77 A CB -0.916 18.151 19.000 0.111 0.000 0.819 77 A HN 0.364 nan 8.150 nan 0.000 0.442 78 V N -0.027 119.953 119.914 0.109 0.000 2.287 78 V HA -0.280 3.870 4.120 0.050 0.000 0.248 78 V C 3.076 179.217 176.094 0.078 0.000 1.053 78 V CA 2.059 64.412 62.300 0.088 0.000 1.027 78 V CB -1.254 30.594 31.823 0.040 0.000 0.646 78 V HN 0.616 nan 8.190 nan 0.000 0.447 79 A N -0.575 122.273 122.820 0.047 0.000 1.933 79 A HA -0.317 4.033 4.320 0.050 0.000 0.218 79 A C 2.084 179.693 177.584 0.042 0.000 1.175 79 A CA 2.307 54.361 52.037 0.028 0.000 0.628 79 A CB -0.908 18.093 19.000 0.003 0.000 0.814 79 A HN 0.776 nan 8.150 nan 0.000 0.444 80 H N -0.933 118.119 119.070 -0.031 0.000 2.353 80 H HA -0.123 4.466 4.556 0.055 0.000 0.298 80 H C 1.861 177.147 175.328 -0.069 0.000 1.103 80 H CA 2.409 58.402 56.048 -0.091 0.000 1.293 80 H CB -0.065 29.582 29.762 -0.192 0.000 1.372 80 H HN 0.336 nan 8.280 nan 0.000 0.501 81 M N -0.448 119.163 119.600 0.017 0.000 2.357 81 M HA -0.019 4.491 4.480 0.050 0.000 0.266 81 M C 2.335 178.691 176.300 0.093 0.000 1.095 81 M CA 1.511 56.865 55.300 0.091 0.000 1.156 81 M CB -0.968 31.773 32.600 0.236 0.000 1.365 81 M HN 0.522 nan 8.290 nan 0.000 0.447 82 T N -1.192 113.393 114.554 0.052 0.000 3.007 82 T HA 0.094 4.474 4.350 0.050 0.000 0.270 82 T C 1.762 176.445 174.700 -0.027 0.000 1.107 82 T CA 1.046 63.164 62.100 0.030 0.000 1.118 82 T CB -0.401 68.478 68.868 0.017 0.000 0.889 82 T HN 0.273 nan 8.240 nan 0.000 0.506 83 A N 1.642 124.414 122.820 -0.080 0.000 2.066 83 A HA 0.115 4.465 4.320 0.050 0.000 0.218 83 A C 2.329 179.807 177.584 -0.176 0.000 1.157 83 A CA 0.996 52.962 52.037 -0.119 0.000 0.670 83 A CB -0.251 18.665 19.000 -0.140 0.000 0.804 83 A HN 0.594 nan 8.150 nan 0.000 0.453 84 K N -2.394 117.851 120.400 -0.258 0.000 2.306 84 K HA 0.211 4.561 4.320 0.050 0.000 0.200 84 K C -0.635 175.659 176.600 -0.510 0.000 1.083 84 K CA 0.203 56.206 56.287 -0.473 0.000 0.959 84 K CB 0.261 32.280 32.500 -0.801 0.000 0.994 84 K HN 0.421 nan 8.250 nan 0.000 0.492 85 Y N -0.168 120.116 120.300 -0.027 0.000 2.420 85 Y HA 0.331 4.910 4.550 0.048 0.000 0.334 85 Y C 1.043 176.954 175.900 0.018 0.000 1.094 85 Y CA -0.886 57.223 58.100 0.015 0.000 1.126 85 Y CB 1.510 40.004 38.460 0.056 0.000 1.217 85 Y HN -0.042 nan 8.280 nan 0.000 0.462 86 A N 2.463 125.401 122.820 0.196 0.000 1.933 86 A HA -0.060 4.290 4.320 0.050 0.000 0.218 86 A C 0.480 178.129 177.584 0.108 0.000 1.175 86 A CA 1.336 53.442 52.037 0.116 0.000 0.628 86 A CB -0.207 18.856 19.000 0.104 0.000 0.814 86 A HN 0.673 nan 8.150 nan 0.000 0.444 87 K N -0.958 119.536 120.400 0.158 0.000 2.422 87 K HA 0.629 4.979 4.320 0.050 0.000 0.251 87 K C -1.810 174.863 176.600 0.122 0.000 0.933 87 K CA -0.543 55.799 56.287 0.091 0.000 0.798 87 K CB 2.806 35.381 32.500 0.126 0.000 1.238 87 K HN -0.030 nan 8.250 nan 0.000 0.428 88 V N 3.464 123.359 119.914 -0.031 0.000 2.709 88 V HA 0.510 4.660 4.120 0.050 0.000 0.308 88 V C -1.206 174.767 176.094 -0.202 0.000 1.062 88 V CA -0.824 61.489 62.300 0.022 0.000 0.901 88 V CB 1.323 33.178 31.823 0.052 0.000 1.003 88 V HN 0.591 nan 8.190 nan 0.000 0.425 89 F N 2.831 122.754 119.950 -0.045 0.000 2.522 89 F HA 0.801 5.357 4.527 0.049 0.000 0.324 89 F C -0.112 175.510 175.800 -0.297 0.000 1.077 89 F CA -0.971 56.920 58.000 -0.183 0.000 0.944 89 F CB 2.249 41.177 39.000 -0.119 0.000 1.175 89 F HN 0.157 nan 8.300 nan 0.000 0.468 90 V N 3.062 122.751 119.914 -0.376 0.000 2.577 90 V HA 0.513 4.663 4.120 0.050 0.000 0.303 90 V C -1.013 174.721 176.094 -0.600 0.000 1.042 90 V CA -0.947 61.166 62.300 -0.312 0.000 0.872 90 V CB 1.559 33.316 31.823 -0.109 0.000 0.998 90 V HN 0.539 nan 8.190 nan 0.000 0.423 91 F N 1.663 121.550 119.950 -0.105 0.000 2.603 91 F HA 0.966 5.522 4.527 0.048 0.000 0.317 91 F C 0.630 176.181 175.800 -0.414 0.000 1.066 91 F CA -0.591 57.181 58.000 -0.378 0.000 0.941 91 F CB 2.606 41.175 39.000 -0.717 0.000 1.291 91 F HN 0.695 nan 8.300 nan 0.000 0.472 92 G N 0.554 109.145 108.800 -0.348 0.000 2.660 92 G HA2 0.617 4.607 3.960 0.050 0.000 0.290 92 G HA3 0.617 4.607 3.960 0.050 0.000 0.290 92 G C -1.347 173.423 174.900 -0.216 0.000 1.432 92 G CA -0.807 44.165 45.100 -0.214 0.000 0.807 92 G HN 0.606 nan 8.290 nan 0.000 0.485 93 L N -0.285 120.924 121.223 -0.024 0.000 2.776 93 L HA 0.244 4.614 4.340 0.050 0.000 0.165 93 L C 2.427 179.319 176.870 0.037 0.000 1.145 93 L CA -0.293 54.572 54.840 0.043 0.000 1.230 93 L CB 0.074 42.181 42.059 0.080 0.000 2.044 93 L HN 0.584 nan 8.230 nan 0.000 0.484 94 S N -0.301 115.465 115.700 0.110 0.000 2.348 94 S HA -0.174 4.325 4.470 0.050 0.000 0.221 94 S C 1.480 176.051 174.600 -0.047 0.000 1.033 94 S CA 1.408 59.653 58.200 0.076 0.000 1.010 94 S CB -0.368 62.922 63.200 0.150 0.000 0.891 94 S HN 0.420 nan 8.310 nan 0.000 0.442 95 L N 1.935 123.123 121.223 -0.057 0.000 1.988 95 L HA 0.091 4.461 4.340 0.050 0.000 0.207 95 L C 2.366 179.087 176.870 -0.249 0.000 1.071 95 L CA 2.177 56.891 54.840 -0.210 0.000 0.744 95 L CB -1.413 40.545 42.059 -0.169 0.000 0.893 95 L HN 0.317 nan 8.230 nan 0.000 0.433 96 G N -1.076 107.730 108.800 0.010 0.000 2.475 96 G HA2 -0.256 3.733 3.960 0.050 0.000 0.220 96 G HA3 -0.256 3.733 3.960 0.050 0.000 0.220 96 G C 1.488 176.426 174.900 0.063 0.000 1.125 96 G CA 0.663 45.882 45.100 0.200 0.000 0.755 96 G HN 0.632 nan 8.290 nan 0.000 0.565 97 G N 0.776 109.547 108.800 -0.049 0.000 2.443 97 G HA2 -0.093 3.897 3.960 0.050 0.000 0.219 97 G HA3 -0.093 3.897 3.960 0.050 0.000 0.219 97 G C 1.722 176.567 174.900 -0.092 0.000 1.131 97 G CA 0.641 45.704 45.100 -0.061 0.000 0.775 97 G HN 0.463 nan 8.290 nan 0.000 0.547 98 I N 0.012 120.437 120.570 -0.242 0.000 2.179 98 I HA -0.148 4.052 4.170 0.050 0.000 0.242 98 I C 2.295 178.284 176.117 -0.213 0.000 1.088 98 I CA 0.984 62.097 61.300 -0.311 0.000 1.357 98 I CB -0.235 37.429 38.000 -0.561 0.000 1.051 98 I HN 0.077 nan 8.210 nan 0.000 0.409 99 F N 0.767 120.778 119.950 0.102 0.000 2.259 99 F HA -0.038 4.520 4.527 0.052 0.000 0.298 99 F C 2.573 178.521 175.800 0.247 0.000 1.088 99 F CA 0.775 58.915 58.000 0.234 0.000 1.358 99 F CB -1.326 37.883 39.000 0.348 0.000 1.040 99 F HN -0.026 nan 8.300 nan 0.000 0.505 100 A N 0.175 123.154 122.820 0.265 0.000 1.908 100 A HA -0.189 4.160 4.320 0.050 0.000 0.218 100 A C 2.249 179.902 177.584 0.115 0.000 1.181 100 A CA 1.712 53.839 52.037 0.150 0.000 0.627 100 A CB -0.584 18.434 19.000 0.029 0.000 0.818 100 A HN 0.179 nan 8.150 nan 0.000 0.445 101 M N -0.588 119.055 119.600 0.072 0.000 2.132 101 M HA -0.055 4.455 4.480 0.050 0.000 0.263 101 M C 2.050 178.377 176.300 0.045 0.000 1.065 101 M CA 1.690 57.016 55.300 0.043 0.000 1.122 101 M CB -1.176 31.430 32.600 0.009 0.000 1.365 101 M HN 0.514 nan 8.290 nan 0.000 0.411 102 K N 0.155 120.570 120.400 0.026 0.000 2.148 102 K HA -0.058 4.292 4.320 0.050 0.000 0.204 102 K C 1.955 178.652 176.600 0.162 0.000 1.050 102 K CA 1.218 57.454 56.287 -0.085 0.000 0.942 102 K CB 0.060 32.259 32.500 -0.502 0.000 0.724 102 K HN 0.226 nan 8.250 nan 0.000 0.446 103 A N 1.381 124.428 122.820 0.378 0.000 1.877 103 A HA -0.155 4.195 4.320 0.050 0.000 0.216 103 A C 2.067 179.771 177.584 0.200 0.000 1.186 103 A CA 1.331 53.608 52.037 0.400 0.000 0.620 103 A CB -0.675 18.518 19.000 0.323 0.000 0.822 103 A HN 0.295 nan 8.150 nan 0.000 0.443 104 L N -0.769 120.529 121.223 0.125 0.000 2.079 104 L HA -0.236 4.134 4.340 0.050 0.000 0.210 104 L C 2.593 179.506 176.870 0.072 0.000 1.081 104 L CA 1.802 56.687 54.840 0.074 0.000 0.752 104 L CB -0.654 41.440 42.059 0.058 0.000 0.896 104 L HN 0.495 nan 8.230 nan 0.000 0.433 105 E N -0.711 119.532 120.200 0.071 0.000 2.106 105 E HA -0.166 4.214 4.350 0.050 0.000 0.192 105 E C 1.872 178.513 176.600 0.068 0.000 0.984 105 E CA 1.822 58.251 56.400 0.049 0.000 0.806 105 E CB 0.067 29.773 29.700 0.010 0.000 0.750 105 E HN 0.588 nan 8.360 nan 0.000 0.458 106 T N -2.768 111.860 114.554 0.123 0.000 2.986 106 T HA 0.256 4.636 4.350 0.050 0.000 0.264 106 T C 0.476 175.274 174.700 0.164 0.000 0.964 106 T CA -0.348 61.842 62.100 0.148 0.000 0.895 106 T CB 0.178 69.167 68.868 0.201 0.000 1.163 106 T HN -0.133 nan 8.240 nan 0.000 0.517 107 L N 2.989 124.314 121.223 0.170 0.000 2.331 107 L HA 0.631 5.001 4.340 0.050 0.000 0.275 107 L C -2.235 174.675 176.870 0.068 0.000 1.022 107 L CA -2.501 52.410 54.840 0.119 0.000 0.812 107 L CB 1.577 43.711 42.059 0.124 0.000 1.257 107 L HN 0.058 nan 8.230 nan 0.000 0.435 108 P HA 0.250 nan 4.420 nan 0.000 0.278 108 P C 0.394 177.699 177.300 0.009 0.000 1.258 108 P CA -0.091 63.023 63.100 0.023 0.000 0.811 108 P CB 1.431 33.141 31.700 0.017 0.000 1.063 109 G N 0.488 109.286 108.800 -0.003 0.000 2.143 109 G HA2 -0.208 3.782 3.960 0.050 0.000 0.249 109 G HA3 -0.208 3.782 3.960 0.050 0.000 0.249 109 G C -0.033 174.844 174.900 -0.038 0.000 0.981 109 G CA -0.085 45.006 45.100 -0.015 0.000 0.665 109 G HN 0.500 nan 8.290 nan 0.000 0.528 110 I N 1.139 121.681 120.570 -0.048 0.000 2.331 110 I HA 0.290 4.490 4.170 0.050 0.000 0.292 110 I C 1.758 177.775 176.117 -0.166 0.000 0.998 110 I CA -0.352 60.887 61.300 -0.101 0.000 1.267 110 I CB 1.455 39.416 38.000 -0.065 0.000 1.386 110 I HN 0.018 nan 8.210 nan 0.000 0.476 111 T N 4.719 119.081 114.554 -0.320 0.000 2.770 111 T HA 0.124 4.503 4.350 0.050 0.000 0.263 111 T C 0.589 175.075 174.700 -0.358 0.000 1.039 111 T CA 1.201 63.061 62.100 -0.401 0.000 1.142 111 T CB 0.135 68.594 68.868 -0.682 0.000 0.868 111 T HN 0.797 nan 8.240 nan 0.000 0.435 112 A N -1.188 121.364 122.820 -0.445 0.000 2.483 112 A HA 0.732 5.082 4.320 0.050 0.000 0.294 112 A C -0.403 177.190 177.584 0.016 0.000 1.077 112 A CA -0.172 51.832 52.037 -0.055 0.000 0.633 112 A CB 0.677 19.773 19.000 0.160 0.000 1.318 112 A HN 0.632 nan 8.150 nan 0.000 0.455 113 G N -2.143 106.773 108.800 0.193 0.000 2.341 113 G HA2 0.851 4.841 3.960 0.050 0.000 0.299 113 G HA3 0.851 4.841 3.960 0.050 0.000 0.299 113 G C -0.004 174.891 174.900 -0.008 0.000 1.274 113 G CA 0.927 45.871 45.100 -0.259 0.000 0.853 113 G HN 2.692 nan 8.290 nan 0.000 0.493 114 G N -2.283 106.491 108.800 -0.044 0.000 2.368 114 G HA2 0.660 4.650 3.960 0.050 0.000 0.269 114 G HA3 0.660 4.650 3.960 0.050 0.000 0.269 114 G C -1.060 173.914 174.900 0.123 0.000 1.291 114 G CA 0.816 46.017 45.100 0.167 0.000 0.903 114 G HN 2.207 nan 8.290 nan 0.000 0.483 115 V N -2.885 117.118 119.914 0.149 0.000 2.962 115 V HA 0.842 4.992 4.120 0.050 0.000 0.313 115 V C -0.070 176.121 176.094 0.161 0.000 1.099 115 V CA -0.865 61.435 62.300 -0.000 0.000 0.971 115 V CB 1.824 33.658 31.823 0.020 0.000 1.028 115 V HN 0.872 nan 8.190 nan 0.000 0.430 116 F N 1.344 121.339 119.950 0.076 0.000 2.678 116 F HA 0.660 5.217 4.527 0.048 0.000 0.305 116 F C 1.005 176.741 175.800 -0.106 0.000 1.090 116 F CA 0.021 58.012 58.000 -0.015 0.000 1.272 116 F CB 0.190 39.127 39.000 -0.106 0.000 1.060 116 F HN 0.746 nan 8.300 nan 0.000 0.576 117 S N -1.461 114.285 115.700 0.076 0.000 2.587 117 S HA 0.486 4.986 4.470 0.050 0.000 0.269 117 S C -0.443 174.190 174.600 0.054 0.000 1.154 117 S CA -0.546 57.667 58.200 0.022 0.000 0.824 117 S CB 1.022 64.219 63.200 -0.005 0.000 1.118 117 S HN -0.117 nan 8.310 nan 0.000 0.462 118 S N 3.309 119.052 115.700 0.071 0.000 2.573 118 S HA 0.341 4.841 4.470 0.050 0.000 0.277 118 S C -2.291 172.351 174.600 0.071 0.000 1.346 118 S CA -0.519 57.726 58.200 0.075 0.000 1.034 118 S CB 0.181 63.441 63.200 0.101 0.000 0.879 118 S HN 0.593 nan 8.310 nan 0.000 0.528 119 P HA 0.197 nan 4.420 nan 0.000 0.273 119 P C -0.687 176.632 177.300 0.033 0.000 1.250 119 P CA -0.305 62.799 63.100 0.007 0.000 0.793 119 P CB 0.324 32.018 31.700 -0.010 0.000 1.011 120 I N 1.313 121.872 120.570 -0.018 0.000 2.294 120 I HA 0.204 4.404 4.170 0.050 0.000 0.295 120 I C 0.376 176.538 176.117 0.075 0.000 1.098 120 I CA 0.019 61.318 61.300 -0.002 0.000 1.277 120 I CB -0.339 37.543 38.000 -0.197 0.000 1.434 120 I HN 0.084 nan 8.210 nan 0.000 0.498 121 L N 8.229 129.573 121.223 0.201 0.000 2.323 121 L HA 0.579 4.949 4.340 0.050 0.000 0.265 121 L C -2.308 174.632 176.870 0.116 0.000 1.012 121 L CA -2.143 52.773 54.840 0.128 0.000 0.820 121 L CB 2.434 44.533 42.059 0.067 0.000 1.334 121 L HN 0.289 nan 8.230 nan 0.000 0.427 122 P HA 0.056 nan 4.420 nan 0.000 0.267 122 P C 0.639 177.857 177.300 -0.136 0.000 1.209 122 P CA 0.676 63.761 63.100 -0.024 0.000 0.763 122 P CB 0.869 32.567 31.700 -0.004 0.000 0.816 123 G N 3.147 111.767 108.800 -0.299 0.000 2.179 123 G HA2 -0.220 3.770 3.960 0.050 0.000 0.260 123 G HA3 -0.220 3.770 3.960 0.050 0.000 0.260 123 G C 0.597 175.327 174.900 -0.283 0.000 0.977 123 G CA -0.086 44.852 45.100 -0.269 0.000 0.641 123 G HN 0.534 nan 8.290 nan 0.000 0.533 124 K N 0.589 120.784 120.400 -0.341 0.000 2.618 124 K HA 0.303 4.653 4.320 0.050 0.000 0.207 124 K C 0.184 176.770 176.600 -0.023 0.000 1.058 124 K CA 0.400 56.618 56.287 -0.115 0.000 1.086 124 K CB 0.439 32.943 32.500 0.007 0.000 0.827 124 K HN 0.894 nan 8.250 nan 0.000 0.481 125 H N -2.976 116.093 119.070 -0.002 0.000 2.961 125 H HA 0.487 5.074 4.556 0.051 0.000 0.371 125 H C -0.925 174.363 175.328 -0.066 0.000 1.190 125 H CA -0.905 55.165 56.048 0.036 0.000 1.138 125 H CB 0.486 30.257 29.762 0.015 0.000 1.816 125 H HN -0.041 nan 8.280 nan 0.000 0.551 126 H N 1.826 120.997 119.070 0.169 0.000 2.351 126 H HA 0.286 4.872 4.556 0.049 0.000 0.232 126 H C 0.210 175.611 175.328 0.123 0.000 1.452 126 H CA -0.283 55.839 56.048 0.124 0.000 1.236 126 H CB 0.183 29.988 29.762 0.072 0.000 1.579 126 H HN 0.597 nan 8.280 nan 0.000 0.535 127 L N -0.156 121.208 121.223 0.236 0.000 2.477 127 L HA 0.026 4.396 4.340 0.050 0.000 0.220 127 L C 1.586 178.592 176.870 0.226 0.000 1.106 127 L CA 0.188 55.142 54.840 0.190 0.000 0.851 127 L CB 0.291 42.428 42.059 0.129 0.000 0.994 127 L HN 0.347 nan 8.230 nan 0.000 0.462 128 V N 0.709 120.741 119.914 0.196 0.000 2.283 128 V HA -0.109 4.041 4.120 0.050 0.000 0.243 128 V C -0.268 175.942 176.094 0.193 0.000 1.039 128 V CA 1.754 64.160 62.300 0.177 0.000 1.016 128 V CB -1.325 30.567 31.823 0.115 0.000 0.650 128 V HN 0.322 nan 8.190 nan 0.000 0.449 129 P HA -0.101 nan 4.420 nan 0.000 0.217 129 P C 1.730 179.123 177.300 0.155 0.000 1.150 129 P CA 1.783 64.973 63.100 0.149 0.000 0.832 129 P CB -0.330 31.449 31.700 0.132 0.000 0.787 130 G N -1.000 107.892 108.800 0.154 0.000 2.446 130 G HA2 -0.297 3.693 3.960 0.050 0.000 0.217 130 G HA3 -0.297 3.693 3.960 0.050 0.000 0.217 130 G C 1.454 176.445 174.900 0.151 0.000 1.168 130 G CA 0.409 45.582 45.100 0.122 0.000 0.771 130 G HN 0.215 nan 8.290 nan 0.000 0.551 131 F N 0.895 120.883 119.950 0.065 0.000 2.113 131 F HA 0.036 4.592 4.527 0.048 0.000 0.297 131 F C 2.567 178.445 175.800 0.130 0.000 1.103 131 F CA 1.071 59.108 58.000 0.061 0.000 1.248 131 F CB -0.060 38.965 39.000 0.042 0.000 0.999 131 F HN 0.034 nan 8.300 nan 0.000 0.475 132 L N -0.101 121.361 121.223 0.398 0.000 2.042 132 L HA -0.274 4.096 4.340 0.050 0.000 0.210 132 L C 2.505 179.476 176.870 0.168 0.000 1.076 132 L CA 1.523 56.528 54.840 0.276 0.000 0.749 132 L CB -0.836 41.339 42.059 0.193 0.000 0.893 132 L HN -0.100 nan 8.230 nan 0.000 0.432 133 K N -1.186 119.299 120.400 0.143 0.000 2.103 133 K HA -0.182 4.168 4.320 0.050 0.000 0.204 133 K C 1.848 178.505 176.600 0.095 0.000 1.052 133 K CA 1.170 57.518 56.287 0.102 0.000 0.945 133 K CB -0.815 31.735 32.500 0.084 0.000 0.722 133 K HN 0.438 nan 8.250 nan 0.000 0.443 134 Y N 1.378 121.641 120.300 -0.061 0.000 2.097 134 Y HA -0.259 4.317 4.550 0.044 0.000 0.282 134 Y C 2.339 178.181 175.900 -0.095 0.000 1.152 134 Y CA 1.612 59.636 58.100 -0.127 0.000 1.136 134 Y CB -0.819 37.451 38.460 -0.317 0.000 0.975 134 Y HN 0.142 nan 8.280 nan 0.000 0.498 135 A N 0.054 122.782 122.820 -0.153 0.000 1.902 135 A HA -0.242 4.108 4.320 0.050 0.000 0.217 135 A C 2.255 179.752 177.584 -0.147 0.000 1.181 135 A CA 1.912 53.828 52.037 -0.201 0.000 0.623 135 A CB -0.963 18.063 19.000 0.043 0.000 0.818 135 A HN 0.693 nan 8.150 nan 0.000 0.443 136 E N -1.636 118.539 120.200 -0.041 0.000 2.072 136 E HA -0.231 4.149 4.350 0.050 0.000 0.191 136 E C 1.848 178.420 176.600 -0.046 0.000 0.985 136 E CA 1.382 57.768 56.400 -0.023 0.000 0.801 136 E CB -0.336 29.381 29.700 0.027 0.000 0.750 136 E HN 0.716 nan 8.360 nan 0.000 0.452 137 Y N 0.559 120.771 120.300 -0.146 0.000 2.128 137 Y HA -0.266 4.312 4.550 0.047 0.000 0.284 137 Y C 2.096 177.876 175.900 -0.200 0.000 1.154 137 Y CA 1.892 59.904 58.100 -0.146 0.000 1.149 137 Y CB -0.076 38.305 38.460 -0.133 0.000 0.976 137 Y HN 0.085 nan 8.280 nan 0.000 0.505 138 M N 0.395 119.832 119.600 -0.273 0.000 2.099 138 M HA -0.209 4.301 4.480 0.050 0.000 0.262 138 M C 1.775 177.863 176.300 -0.354 0.000 1.067 138 M CA 1.453 56.515 55.300 -0.396 0.000 1.124 138 M CB -1.373 30.888 32.600 -0.566 0.000 1.353 138 M HN 0.353 nan 8.290 nan 0.000 0.410 139 N N 0.529 119.064 118.700 -0.276 0.000 2.188 139 N HA -0.116 4.654 4.740 0.050 0.000 0.184 139 N C 2.064 177.466 175.510 -0.181 0.000 1.018 139 N CA 1.909 54.838 53.050 -0.202 0.000 0.858 139 N CB -0.647 37.757 38.487 -0.138 0.000 0.989 139 N HN 0.432 nan 8.380 nan 0.000 0.426 140 R N 1.316 121.701 120.500 -0.192 0.000 2.080 140 R HA 0.012 4.382 4.340 0.050 0.000 0.236 140 R C 2.693 178.870 176.300 -0.205 0.000 1.137 140 R CA 1.942 57.938 56.100 -0.174 0.000 0.943 140 R CB -1.899 28.300 30.300 -0.167 0.000 0.846 140 R HN 0.290 nan 8.270 nan 0.000 0.431 141 L N -0.272 120.762 121.223 -0.314 0.000 2.127 141 L HA 0.398 4.768 4.340 0.050 0.000 0.211 141 L C 2.852 179.621 176.870 -0.167 0.000 1.089 141 L CA 2.784 57.456 54.840 -0.279 0.000 0.757 141 L CB -1.597 40.216 42.059 -0.409 0.000 0.899 141 L HN 0.814 nan 8.230 nan 0.000 0.434 142 A N -1.371 121.346 122.820 -0.172 0.000 2.275 142 A HA 0.433 4.782 4.320 0.050 0.000 0.212 142 A C 2.087 179.614 177.584 -0.095 0.000 1.201 142 A CA 1.015 52.978 52.037 -0.123 0.000 0.843 142 A CB -0.746 18.151 19.000 -0.172 0.000 0.873 142 A HN 2.175 nan 8.150 nan 0.000 0.492 143 G N -1.776 106.966 108.800 -0.097 0.000 2.198 143 G HA2 0.003 3.993 3.960 0.050 0.000 0.260 143 G HA3 0.003 3.993 3.960 0.050 0.000 0.260 143 G C 0.306 175.166 174.900 -0.067 0.000 1.025 143 G CA 1.087 46.144 45.100 -0.072 0.000 0.769 143 G HN 1.248 nan 8.290 nan 0.000 0.507 144 K N -0.059 120.291 120.400 -0.084 0.000 2.098 144 K HA 0.880 5.230 4.320 0.050 0.000 0.258 144 K C 0.971 177.536 176.600 -0.059 0.000 0.973 144 K CA 0.344 56.588 56.287 -0.072 0.000 0.898 144 K CB 0.804 33.250 32.500 -0.089 0.000 1.057 144 K HN 1.664 nan 8.250 nan 0.000 0.447 145 S N 0.433 116.109 115.700 -0.041 0.000 2.600 145 S HA 0.127 4.627 4.470 0.050 0.000 0.265 145 S C 0.109 174.695 174.600 -0.024 0.000 1.325 145 S CA -0.548 57.635 58.200 -0.028 0.000 1.002 145 S CB 0.690 63.880 63.200 -0.016 0.000 0.921 145 S HN 0.747 nan 8.310 nan 0.000 0.554 146 D N 0.262 120.654 120.400 -0.012 0.000 2.455 146 D HA 0.025 4.695 4.640 0.050 0.000 0.241 146 D C 0.116 176.425 176.300 0.016 0.000 1.138 146 D CA 0.256 54.256 54.000 0.000 0.000 0.877 146 D CB 0.530 41.334 40.800 0.007 0.000 1.187 146 D HN 0.741 nan 8.370 nan 0.000 0.451 147 E N 1.123 121.342 120.200 0.032 0.000 2.660 147 E HA -0.003 4.377 4.350 0.050 0.000 0.216 147 E C 1.636 178.283 176.600 0.079 0.000 0.986 147 E CA -0.109 56.324 56.400 0.055 0.000 1.037 147 E CB 0.493 30.230 29.700 0.062 0.000 1.041 147 E HN 0.479 nan 8.360 nan 0.000 0.480 148 S N 0.210 115.952 115.700 0.071 0.000 2.387 148 S HA -0.241 4.259 4.470 0.050 0.000 0.230 148 S C 1.998 176.639 174.600 0.067 0.000 1.035 148 S CA 1.796 60.044 58.200 0.080 0.000 1.014 148 S CB -0.621 62.618 63.200 0.065 0.000 0.836 148 S HN 0.119 nan 8.310 nan 0.000 0.466 149 T N 1.957 116.542 114.554 0.052 0.000 2.737 149 T HA -0.047 4.333 4.350 0.050 0.000 0.265 149 T C 2.050 176.778 174.700 0.045 0.000 1.038 149 T CA 1.357 63.480 62.100 0.038 0.000 1.144 149 T CB -0.347 68.537 68.868 0.027 0.000 0.866 149 T HN 0.374 nan 8.240 nan 0.000 0.434 150 Q N 0.371 120.216 119.800 0.074 0.000 2.119 150 Q HA 0.043 4.413 4.340 0.050 0.000 0.201 150 Q C 2.477 178.582 176.000 0.175 0.000 0.972 150 Q CA 0.930 56.808 55.803 0.124 0.000 0.847 150 Q CB -0.413 28.426 28.738 0.168 0.000 0.903 150 Q HN 0.554 nan 8.270 nan 0.000 0.433 151 I N 0.759 121.412 120.570 0.139 0.000 2.163 151 I HA -0.319 3.881 4.170 0.050 0.000 0.243 151 I C 2.249 178.390 176.117 0.041 0.000 1.085 151 I CA 1.134 62.495 61.300 0.102 0.000 1.347 151 I CB -0.332 37.746 38.000 0.129 0.000 1.044 151 I HN 0.169 nan 8.210 nan 0.000 0.408 152 L N 0.327 121.571 121.223 0.036 0.000 2.191 152 L HA -0.175 4.195 4.340 0.050 0.000 0.212 152 L C 2.745 179.606 176.870 -0.014 0.000 1.103 152 L CA 0.994 55.839 54.840 0.008 0.000 0.769 152 L CB -0.692 41.374 42.059 0.013 0.000 0.908 152 L HN 0.264 nan 8.230 nan 0.000 0.438 153 A N -0.997 121.805 122.820 -0.029 0.000 1.968 153 A HA -0.171 4.179 4.320 0.050 0.000 0.217 153 A C 1.801 179.277 177.584 -0.180 0.000 1.169 153 A CA 1.341 53.297 52.037 -0.135 0.000 0.638 153 A CB -0.348 18.517 19.000 -0.225 0.000 0.812 153 A HN 0.384 nan 8.150 nan 0.000 0.446 154 Y N -2.206 118.069 120.300 -0.042 0.000 2.558 154 Y HA 0.185 4.769 4.550 0.057 0.000 0.273 154 Y C 1.921 177.775 175.900 -0.077 0.000 1.100 154 Y CA 0.275 58.346 58.100 -0.047 0.000 1.276 154 Y CB -0.015 38.422 38.460 -0.038 0.000 1.196 154 Y HN 0.267 nan 8.280 nan 0.000 0.527 155 L N 1.602 122.841 121.223 0.026 0.000 2.017 155 L HA -0.018 4.352 4.340 0.050 0.000 0.208 155 L C -0.955 175.896 176.870 -0.031 0.000 1.073 155 L CA 1.969 56.746 54.840 -0.105 0.000 0.745 155 L CB -1.565 40.327 42.059 -0.277 0.000 0.894 155 L HN -0.040 nan 8.230 nan 0.000 0.432 156 P HA -0.105 nan 4.420 nan 0.000 0.216 156 P C 1.613 178.920 177.300 0.012 0.000 1.150 156 P CA 1.791 64.895 63.100 0.005 0.000 0.837 156 P CB -0.383 31.317 31.700 0.000 0.000 0.786 157 G N -0.411 108.399 108.800 0.018 0.000 2.408 157 G HA2 -0.271 3.719 3.960 0.050 0.000 0.217 157 G HA3 -0.271 3.719 3.960 0.050 0.000 0.217 157 G C 1.671 176.587 174.900 0.026 0.000 1.150 157 G CA 0.586 45.700 45.100 0.023 0.000 0.776 157 G HN 0.309 nan 8.290 nan 0.000 0.542 158 Q N -0.342 119.482 119.800 0.040 0.000 2.083 158 Q HA 0.090 4.460 4.340 0.050 0.000 0.198 158 Q C 2.547 178.536 176.000 -0.018 0.000 0.969 158 Q CA 0.602 56.425 55.803 0.032 0.000 0.838 158 Q CB -0.192 28.607 28.738 0.102 0.000 0.900 158 Q HN 0.472 nan 8.270 nan 0.000 0.436 159 L N 0.239 121.443 121.223 -0.032 0.000 2.042 159 L HA -0.199 4.171 4.340 0.050 0.000 0.210 159 L C 2.560 179.415 176.870 -0.025 0.000 1.076 159 L CA 1.061 55.849 54.840 -0.086 0.000 0.749 159 L CB -0.636 41.403 42.059 -0.034 0.000 0.893 159 L HN 0.318 nan 8.230 nan 0.000 0.432 160 A N -0.004 122.823 122.820 0.011 0.000 1.902 160 A HA -0.197 4.152 4.320 0.050 0.000 0.217 160 A C 2.532 180.126 177.584 0.017 0.000 1.181 160 A CA 1.813 53.864 52.037 0.023 0.000 0.623 160 A CB -0.684 18.326 19.000 0.018 0.000 0.818 160 A HN 0.419 nan 8.150 nan 0.000 0.443 161 A N -0.091 122.732 122.820 0.006 0.000 1.902 161 A HA -0.069 4.281 4.320 0.050 0.000 0.217 161 A C 2.123 179.727 177.584 0.032 0.000 1.181 161 A CA 1.511 53.556 52.037 0.013 0.000 0.623 161 A CB -0.601 18.388 19.000 -0.018 0.000 0.818 161 A HN 0.504 nan 8.150 nan 0.000 0.443 162 I N -0.108 120.453 120.570 -0.015 0.000 2.142 162 I HA -0.253 3.947 4.170 0.050 0.000 0.240 162 I C 2.006 178.129 176.117 0.010 0.000 1.078 162 I CA 1.517 62.797 61.300 -0.032 0.000 1.343 162 I CB -0.571 37.327 38.000 -0.169 0.000 1.046 162 I HN 0.233 nan 8.210 nan 0.000 0.405 163 D N 0.480 120.886 120.400 0.010 0.000 2.126 163 D HA -0.287 4.383 4.640 0.050 0.000 0.190 163 D C 2.039 178.367 176.300 0.046 0.000 1.001 163 D CA 1.538 55.569 54.000 0.051 0.000 0.841 163 D CB -0.396 40.454 40.800 0.083 0.000 0.949 163 D HN 0.440 nan 8.370 nan 0.000 0.446 164 Q N -0.671 119.159 119.800 0.050 0.000 2.050 164 Q HA -0.182 4.188 4.340 0.050 0.000 0.202 164 Q C 2.263 178.286 176.000 0.039 0.000 0.980 164 Q CA 1.160 56.984 55.803 0.035 0.000 0.840 164 Q CB -0.378 28.381 28.738 0.035 0.000 0.898 164 Q HN 0.294 nan 8.270 nan 0.000 0.424 165 F N 0.558 120.473 119.950 -0.059 0.000 2.126 165 F HA -0.177 4.382 4.527 0.054 0.000 0.299 165 F C 2.073 177.803 175.800 -0.116 0.000 1.096 165 F CA 1.517 59.470 58.000 -0.077 0.000 1.255 165 F CB -0.321 38.653 39.000 -0.043 0.000 0.997 165 F HN 0.213 nan 8.300 nan 0.000 0.479 166 A N -0.286 122.616 122.820 0.136 0.000 1.933 166 A HA -0.197 4.153 4.320 0.050 0.000 0.218 166 A C 2.210 179.763 177.584 -0.052 0.000 1.175 166 A CA 2.180 54.229 52.037 0.020 0.000 0.628 166 A CB -1.581 17.419 19.000 0.001 0.000 0.814 166 A HN 0.526 nan 8.150 nan 0.000 0.444 167 T N -3.217 111.309 114.554 -0.045 0.000 2.833 167 T HA -0.136 4.244 4.350 0.050 0.000 0.269 167 T C 1.774 176.412 174.700 -0.102 0.000 1.054 167 T CA 2.091 64.157 62.100 -0.057 0.000 1.135 167 T CB -0.940 67.905 68.868 -0.038 0.000 0.869 167 T HN 0.313 nan 8.240 nan 0.000 0.466 168 T N 1.768 116.221 114.554 -0.169 0.000 2.777 168 T HA -0.003 4.377 4.350 0.050 0.000 0.266 168 T C 2.149 176.709 174.700 -0.233 0.000 1.040 168 T CA 1.159 63.127 62.100 -0.221 0.000 1.141 168 T CB -0.573 68.099 68.868 -0.327 0.000 0.868 168 T HN 0.263 nan 8.240 nan 0.000 0.444 169 V N 1.902 121.648 119.914 -0.280 0.000 2.332 169 V HA -0.206 3.944 4.120 0.050 0.000 0.248 169 V C 2.891 178.913 176.094 -0.120 0.000 1.055 169 V CA 1.769 63.939 62.300 -0.217 0.000 1.038 169 V CB -1.224 30.483 31.823 -0.192 0.000 0.651 169 V HN 0.532 nan 8.190 nan 0.000 0.450 170 A N 0.004 122.771 122.820 -0.089 0.000 1.902 170 A HA -0.089 4.261 4.320 0.050 0.000 0.217 170 A C 2.383 179.940 177.584 -0.045 0.000 1.181 170 A CA 1.932 53.941 52.037 -0.048 0.000 0.623 170 A CB -0.733 18.249 19.000 -0.030 0.000 0.818 170 A HN 0.596 nan 8.150 nan 0.000 0.443 171 A N -0.779 122.004 122.820 -0.062 0.000 2.067 171 A HA -0.085 4.265 4.320 0.050 0.000 0.219 171 A C 1.353 178.907 177.584 -0.050 0.000 1.158 171 A CA 1.645 53.651 52.037 -0.052 0.000 0.661 171 A CB -0.277 18.687 19.000 -0.061 0.000 0.801 171 A HN 0.391 nan 8.150 nan 0.000 0.452 172 D N -0.739 119.623 120.400 -0.063 0.000 2.363 172 D HA 0.185 4.855 4.640 0.050 0.000 0.214 172 D C 1.462 177.744 176.300 -0.031 0.000 1.093 172 D CA -0.011 53.957 54.000 -0.052 0.000 0.837 172 D CB 0.136 40.890 40.800 -0.078 0.000 0.948 172 D HN 0.400 nan 8.370 nan 0.000 0.507 173 L N 0.891 122.101 121.223 -0.022 0.000 2.191 173 L HA -0.206 4.164 4.340 0.050 0.000 0.212 173 L C 1.896 178.772 176.870 0.010 0.000 1.103 173 L CA 1.056 55.896 54.840 -0.001 0.000 0.769 173 L CB -0.496 41.568 42.059 0.008 0.000 0.908 173 L HN 0.126 nan 8.230 nan 0.000 0.438 174 N N 0.308 119.011 118.700 0.004 0.000 2.348 174 N HA -0.216 4.554 4.740 0.050 0.000 0.185 174 N C 1.631 177.149 175.510 0.012 0.000 1.019 174 N CA 1.109 54.165 53.050 0.010 0.000 0.880 174 N CB -0.465 38.025 38.487 0.004 0.000 0.965 174 N HN 0.331 nan 8.380 nan 0.000 0.437 175 L N 0.182 121.411 121.223 0.009 0.000 2.376 175 L HA 0.113 4.483 4.340 0.050 0.000 0.219 175 L C 0.146 177.030 176.870 0.024 0.000 1.133 175 L CA -0.037 54.811 54.840 0.013 0.000 0.816 175 L CB -0.105 41.959 42.059 0.008 0.000 0.933 175 L HN 0.097 nan 8.230 nan 0.000 0.449 176 V N 1.462 121.393 119.914 0.029 0.000 2.439 176 V HA 0.016 4.166 4.120 0.050 0.000 0.271 176 V C 0.991 177.113 176.094 0.046 0.000 1.040 176 V CA 0.115 62.441 62.300 0.042 0.000 1.002 176 V CB 0.951 32.805 31.823 0.053 0.000 1.000 176 V HN 0.227 nan 8.190 nan 0.000 0.477 177 K N 2.634 123.060 120.400 0.044 0.000 2.348 177 K HA 0.184 4.534 4.320 0.050 0.000 0.194 177 K C 0.686 177.319 176.600 0.055 0.000 1.052 177 K CA 0.163 56.477 56.287 0.044 0.000 1.004 177 K CB 0.237 32.756 32.500 0.032 0.000 0.873 177 K HN 0.652 nan 8.250 nan 0.000 0.523 178 Q N 1.345 121.181 119.800 0.060 0.000 2.417 178 Q HA 0.163 4.532 4.340 0.050 0.000 0.241 178 Q C -2.431 173.649 176.000 0.133 0.000 1.008 178 Q CA -1.741 54.104 55.803 0.070 0.000 0.901 178 Q CB -0.119 28.650 28.738 0.052 0.000 1.259 178 Q HN -0.096 nan 8.270 nan 0.000 0.489 179 P HA -0.049 nan 4.420 nan 0.000 0.264 179 P C -1.028 176.572 177.300 0.501 0.000 1.183 179 P CA 0.408 63.684 63.100 0.293 0.000 0.763 179 P CB 0.549 32.358 31.700 0.182 0.000 0.807 180 T N 3.766 118.617 114.554 0.495 0.000 2.848 180 T HA 0.447 4.827 4.350 0.050 0.000 0.285 180 T C -0.863 173.993 174.700 0.260 0.000 0.995 180 T CA -0.247 62.080 62.100 0.378 0.000 0.970 180 T CB 0.528 69.525 68.868 0.215 0.000 0.976 180 T HN 0.127 nan 8.240 nan 0.000 0.441 181 F N 3.810 123.652 119.950 -0.179 0.000 2.408 181 F HA 0.716 5.273 4.527 0.050 0.000 0.344 181 F C -0.820 174.945 175.800 -0.059 0.000 1.112 181 F CA -1.041 56.734 58.000 -0.375 0.000 1.096 181 F CB 0.554 39.088 39.000 -0.776 0.000 1.129 181 F HN 0.429 nan 8.300 nan 0.000 0.486 182 I N 5.593 125.805 120.570 -0.597 0.000 2.468 182 I HA 0.439 4.639 4.170 0.050 0.000 0.285 182 I C -0.088 175.628 176.117 -0.670 0.000 1.039 182 I CA -0.658 60.404 61.300 -0.396 0.000 1.074 182 I CB 1.685 39.549 38.000 -0.227 0.000 1.228 182 I HN 0.742 nan 8.210 nan 0.000 0.436 183 G N 4.124 112.801 108.800 -0.206 0.000 2.452 183 G HA2 0.669 4.659 3.960 0.050 0.000 0.324 183 G HA3 0.669 4.659 3.960 0.050 0.000 0.324 183 G C -1.408 173.458 174.900 -0.057 0.000 1.214 183 G CA -0.309 44.798 45.100 0.012 0.000 0.947 183 G HN 0.426 nan 8.290 nan 0.000 0.478 184 Q N 0.634 120.338 119.800 -0.161 0.000 2.268 184 Q HA 0.616 4.986 4.340 0.050 0.000 0.266 184 Q C -0.345 175.327 176.000 -0.546 0.000 1.006 184 Q CA -0.523 55.066 55.803 -0.358 0.000 0.824 184 Q CB 1.809 30.246 28.738 -0.501 0.000 1.306 184 Q HN 0.975 nan 8.270 nan 0.000 0.424 185 A N 2.117 124.700 122.820 -0.395 0.000 2.511 185 A HA 0.474 4.824 4.320 0.050 0.000 0.242 185 A C 1.039 178.245 177.584 -0.630 0.000 1.069 185 A CA 0.536 52.350 52.037 -0.371 0.000 0.763 185 A CB 0.104 18.995 19.000 -0.182 0.000 1.001 185 A HN 1.012 nan 8.150 nan 0.000 0.498 186 G N 0.313 108.782 108.800 -0.552 0.000 2.813 186 G HA2 0.145 4.135 3.960 0.050 0.000 0.209 186 G HA3 0.145 4.135 3.960 0.050 0.000 0.209 186 G C 0.558 175.508 174.900 0.084 0.000 1.150 186 G CA 0.246 45.209 45.100 -0.229 0.000 0.785 186 G HN 0.636 nan 8.290 nan 0.000 0.535 187 Q N 1.138 120.944 119.800 0.009 0.000 2.318 187 Q HA 0.124 4.494 4.340 0.050 0.000 0.371 187 Q C -1.160 174.858 176.000 0.030 0.000 0.896 187 Q CA -0.333 55.499 55.803 0.049 0.000 1.134 187 Q CB 0.931 29.697 28.738 0.047 0.000 1.329 187 Q HN 0.263 nan 8.270 nan 0.000 0.413 188 D N 2.350 122.768 120.400 0.029 0.000 2.339 188 D HA -0.036 4.634 4.640 0.050 0.000 0.256 188 D C 1.110 177.433 176.300 0.039 0.000 1.214 188 D CA 0.224 54.259 54.000 0.058 0.000 0.877 188 D CB 1.029 41.879 40.800 0.083 0.000 1.111 188 D HN 0.224 nan 8.370 nan 0.000 0.478 189 E N 4.352 124.566 120.200 0.022 0.000 2.478 189 E HA -0.060 4.320 4.350 0.050 0.000 0.194 189 E C 1.031 177.609 176.600 -0.038 0.000 1.045 189 E CA 0.320 56.701 56.400 -0.032 0.000 0.868 189 E CB 0.096 29.786 29.700 -0.017 0.000 0.885 189 E HN 0.551 nan 8.360 nan 0.000 0.505 190 L N 0.500 121.696 121.223 -0.045 0.000 2.577 190 L HA 0.211 4.581 4.340 0.050 0.000 0.225 190 L C 0.877 177.769 176.870 0.037 0.000 1.053 190 L CA 0.129 54.926 54.840 -0.071 0.000 0.866 190 L CB 0.946 42.776 42.059 -0.381 0.000 1.132 190 L HN -0.010 nan 8.230 nan 0.000 0.486 191 V N -4.320 115.623 119.914 0.049 0.000 2.962 191 V HA 0.481 4.631 4.120 0.050 0.000 0.313 191 V C -1.086 175.106 176.094 0.164 0.000 1.099 191 V CA -0.985 61.402 62.300 0.145 0.000 0.971 191 V CB 2.388 34.289 31.823 0.129 0.000 1.028 191 V HN -0.054 nan 8.190 nan 0.000 0.430 192 D N 2.463 122.972 120.400 0.182 0.000 2.344 192 D HA 0.290 4.960 4.640 0.050 0.000 0.253 192 D C 1.389 177.814 176.300 0.207 0.000 1.255 192 D CA 0.885 54.997 54.000 0.186 0.000 0.894 192 D CB 1.220 42.120 40.800 0.167 0.000 1.067 192 D HN 0.912 nan 8.370 nan 0.000 0.492 193 G N 4.088 113.031 108.800 0.240 0.000 2.501 193 G HA2 -0.268 3.722 3.960 0.050 0.000 0.220 193 G HA3 -0.268 3.722 3.960 0.050 0.000 0.220 193 G C 1.552 176.731 174.900 0.465 0.000 1.114 193 G CA 0.200 45.478 45.100 0.298 0.000 0.757 193 G HN 0.509 nan 8.290 nan 0.000 0.559 194 R N -0.791 119.970 120.500 0.435 0.000 2.200 194 R HA -0.028 4.342 4.340 0.050 0.000 0.234 194 R C 2.147 178.672 176.300 0.375 0.000 1.127 194 R CA 0.471 56.852 56.100 0.470 0.000 0.989 194 R CB -0.296 30.184 30.300 0.299 0.000 0.869 194 R HN 0.268 nan 8.270 nan 0.000 0.459 195 L N 0.248 121.624 121.223 0.256 0.000 2.187 195 L HA -0.157 4.213 4.340 0.050 0.000 0.213 195 L C 2.383 179.365 176.870 0.187 0.000 1.100 195 L CA 1.696 56.650 54.840 0.189 0.000 0.765 195 L CB -0.820 41.324 42.059 0.142 0.000 0.904 195 L HN 0.170 nan 8.230 nan 0.000 0.437 196 A N -1.406 121.528 122.820 0.190 0.000 1.933 196 A HA -0.234 4.116 4.320 0.050 0.000 0.218 196 A C 2.136 179.867 177.584 0.246 0.000 1.175 196 A CA 1.566 53.703 52.037 0.167 0.000 0.628 196 A CB -0.824 18.239 19.000 0.106 0.000 0.814 196 A HN 0.421 nan 8.150 nan 0.000 0.444 197 Y N 0.068 120.568 120.300 0.334 0.000 2.242 197 Y HA -0.175 4.406 4.550 0.051 0.000 0.291 197 Y C 2.716 178.654 175.900 0.064 0.000 1.137 197 Y CA 1.501 59.663 58.100 0.104 0.000 1.181 197 Y CB -0.493 37.960 38.460 -0.011 0.000 0.989 197 Y HN 0.380 nan 8.280 nan 0.000 0.527 198 Q N -0.538 119.402 119.800 0.233 0.000 2.119 198 Q HA -0.177 4.192 4.340 0.050 0.000 0.201 198 Q C 2.255 178.321 176.000 0.110 0.000 0.972 198 Q CA 1.411 57.297 55.803 0.138 0.000 0.847 198 Q CB -0.416 28.391 28.738 0.114 0.000 0.903 198 Q HN 0.435 nan 8.270 nan 0.000 0.433 199 L N 1.216 122.514 121.223 0.125 0.000 1.994 199 L HA -0.199 4.171 4.340 0.050 0.000 0.208 199 L C 2.451 179.387 176.870 0.110 0.000 1.071 199 L CA 1.842 56.744 54.840 0.104 0.000 0.745 199 L CB -0.619 41.502 42.059 0.103 0.000 0.892 199 L HN 0.065 nan 8.230 nan 0.000 0.431 200 R N -0.487 120.103 120.500 0.150 0.000 2.112 200 R HA -0.224 4.146 4.340 0.050 0.000 0.242 200 R C 1.830 178.174 176.300 0.073 0.000 1.137 200 R CA 2.281 58.458 56.100 0.128 0.000 0.944 200 R CB -0.542 29.819 30.300 0.102 0.000 0.857 200 R HN 0.458 nan 8.270 nan 0.000 0.435 201 D N -0.140 120.298 120.400 0.062 0.000 2.219 201 D HA -0.078 4.592 4.640 0.050 0.000 0.205 201 D C 1.484 177.806 176.300 0.036 0.000 0.970 201 D CA 1.290 55.312 54.000 0.037 0.000 0.851 201 D CB -0.067 40.751 40.800 0.030 0.000 0.943 201 D HN 0.435 nan 8.370 nan 0.000 0.488 202 A N 0.061 122.907 122.820 0.045 0.000 2.123 202 A HA 0.066 4.416 4.320 0.050 0.000 0.214 202 A C 1.455 179.060 177.584 0.035 0.000 1.152 202 A CA 0.046 52.103 52.037 0.034 0.000 0.728 202 A CB -0.300 18.719 19.000 0.032 0.000 0.814 202 A HN 0.176 nan 8.150 nan 0.000 0.464 203 L N 1.595 122.847 121.223 0.048 0.000 2.672 203 L HA 0.142 4.512 4.340 0.050 0.000 0.238 203 L C 1.465 178.364 176.870 0.047 0.000 1.392 203 L CA -0.264 54.608 54.840 0.053 0.000 1.238 203 L CB -0.310 41.793 42.059 0.074 0.000 1.548 203 L HN 0.604 nan 8.230 nan 0.000 0.423 204 I N -3.000 117.591 120.570 0.035 0.000 2.614 204 I HA -0.108 4.091 4.170 0.050 0.000 0.258 204 I C 1.291 177.427 176.117 0.032 0.000 1.189 204 I CA 1.219 62.536 61.300 0.029 0.000 1.462 204 I CB -0.120 37.892 38.000 0.020 0.000 1.092 204 I HN 0.388 nan 8.210 nan 0.000 0.442 205 N N 1.656 120.377 118.700 0.035 0.000 2.205 205 N HA 0.310 5.080 4.740 0.050 0.000 0.201 205 N C 0.554 176.092 175.510 0.047 0.000 1.128 205 N CA 0.309 53.380 53.050 0.035 0.000 0.867 205 N CB 0.667 39.171 38.487 0.029 0.000 0.996 205 N HN 0.403 nan 8.380 nan 0.000 0.503 206 A N 0.661 123.516 122.820 0.060 0.000 2.477 206 A HA 0.466 4.816 4.320 0.050 0.000 0.246 206 A C 1.531 179.164 177.584 0.081 0.000 1.078 206 A CA 0.253 52.338 52.037 0.080 0.000 0.770 206 A CB 0.372 19.435 19.000 0.104 0.000 1.011 206 A HN 0.248 nan 8.150 nan 0.000 0.494 207 A N 2.778 125.648 122.820 0.084 0.000 1.948 207 A HA 0.031 4.381 4.320 0.050 0.000 0.220 207 A C 1.211 178.852 177.584 0.096 0.000 1.177 207 A CA 1.963 54.047 52.037 0.078 0.000 0.636 207 A CB -0.269 18.774 19.000 0.071 0.000 0.815 207 A HN 1.167 nan 8.150 nan 0.000 0.449 208 R N -3.535 117.046 120.500 0.135 0.000 2.692 208 R HA 0.612 4.981 4.340 0.050 0.000 0.269 208 R C -2.124 174.302 176.300 0.210 0.000 1.030 208 R CA -0.785 55.410 56.100 0.158 0.000 0.882 208 R CB 1.299 31.702 30.300 0.172 0.000 1.250 208 R HN -0.040 nan 8.270 nan 0.000 0.465 209 V N 1.570 121.597 119.914 0.189 0.000 2.409 209 V HA 0.261 4.411 4.120 0.050 0.000 0.290 209 V C -1.122 175.088 176.094 0.194 0.000 1.017 209 V CA -0.594 61.825 62.300 0.198 0.000 0.841 209 V CB 1.455 33.366 31.823 0.147 0.000 1.003 209 V HN 0.783 nan 8.190 nan 0.000 0.426 210 D N 4.056 124.588 120.400 0.221 0.000 2.428 210 D HA 0.308 4.978 4.640 0.050 0.000 0.221 210 D C -0.957 175.264 176.300 -0.132 0.000 1.123 210 D CA -0.105 53.991 54.000 0.159 0.000 0.869 210 D CB 0.691 41.776 40.800 0.475 0.000 1.032 210 D HN 0.332 nan 8.370 nan 0.000 0.506 211 F N 4.595 124.333 119.950 -0.354 0.000 2.427 211 F HA 0.410 4.967 4.527 0.051 0.000 0.346 211 F C -0.577 174.836 175.800 -0.644 0.000 1.120 211 F CA -0.487 57.277 58.000 -0.394 0.000 1.033 211 F CB 0.915 39.793 39.000 -0.203 0.000 1.126 211 F HN 0.324 nan 8.300 nan 0.000 0.462 212 H N 5.853 124.519 119.070 -0.674 0.000 2.782 212 H HA 0.107 4.693 4.556 0.050 0.000 0.347 212 H C -1.420 173.516 175.328 -0.652 0.000 1.038 212 H CA -0.700 55.039 56.048 -0.515 0.000 1.255 212 H CB 1.923 31.413 29.762 -0.454 0.000 1.623 212 H HN 0.708 nan 8.280 nan 0.000 0.525 213 W N 4.598 125.573 121.300 -0.541 0.000 2.478 213 W HA 0.251 4.942 4.660 0.051 0.000 0.318 213 W C -1.490 174.705 176.519 -0.541 0.000 1.062 213 W CA -0.694 56.419 57.345 -0.387 0.000 1.210 213 W CB 1.088 30.514 29.460 -0.057 0.000 1.325 213 W HN 0.598 nan 8.180 nan 0.000 0.496 214 Y N 5.055 125.159 120.300 -0.327 0.000 2.717 214 Y HA 0.083 4.663 4.550 0.051 0.000 0.329 214 Y C 1.076 176.876 175.900 -0.167 0.000 1.017 214 Y CA -0.405 57.588 58.100 -0.179 0.000 1.275 214 Y CB 0.449 38.786 38.460 -0.206 0.000 1.109 214 Y HN 0.381 nan 8.280 nan 0.000 0.511 215 D N 1.718 122.180 120.400 0.103 0.000 2.106 215 D HA -0.214 4.456 4.640 0.050 0.000 0.191 215 D C 1.714 178.096 176.300 0.137 0.000 0.997 215 D CA 2.434 56.561 54.000 0.212 0.000 0.834 215 D CB 0.178 41.128 40.800 0.250 0.000 0.956 215 D HN 0.789 nan 8.370 nan 0.000 0.448 216 D N -0.765 119.692 120.400 0.094 0.000 2.368 216 D HA 0.577 5.247 4.640 0.050 0.000 0.218 216 D C 0.450 176.774 176.300 0.040 0.000 1.112 216 D CA 0.336 54.380 54.000 0.072 0.000 0.834 216 D CB -0.073 40.766 40.800 0.065 0.000 0.953 216 D HN 0.361 nan 8.370 nan 0.000 0.505 217 A N 0.389 123.220 122.820 0.018 0.000 2.304 217 A HA 0.592 4.942 4.320 0.050 0.000 0.301 217 A C 0.649 178.219 177.584 -0.023 0.000 1.132 217 A CA -0.501 51.531 52.037 -0.009 0.000 0.819 217 A CB 0.722 19.706 19.000 -0.028 0.000 1.094 217 A HN 0.297 nan 8.150 nan 0.000 0.492 218 K N -0.285 120.108 120.400 -0.013 0.000 2.273 218 K HA 0.107 4.457 4.320 0.050 0.000 0.240 218 K C 1.030 177.633 176.600 0.005 0.000 1.056 218 K CA -0.127 56.166 56.287 0.009 0.000 0.910 218 K CB 0.146 32.658 32.500 0.020 0.000 1.196 218 K HN 0.887 nan 8.250 nan 0.000 0.509 219 H N 0.276 119.316 119.070 -0.050 0.000 2.319 219 H HA -0.086 4.499 4.556 0.049 0.000 0.299 219 H C 0.294 175.584 175.328 -0.064 0.000 1.092 219 H CA 1.457 57.475 56.048 -0.051 0.000 1.302 219 H CB 0.048 29.798 29.762 -0.021 0.000 1.373 219 H HN 0.117 nan 8.280 nan 0.000 0.497 220 V N 4.218 124.046 119.914 -0.143 0.000 2.153 220 V HA 0.023 4.173 4.120 0.050 0.000 0.250 220 V C 1.602 177.567 176.094 -0.216 0.000 1.334 220 V CA 0.386 62.552 62.300 -0.223 0.000 1.249 220 V CB -0.894 30.873 31.823 -0.092 0.000 1.371 220 V HN 0.534 nan 8.190 nan 0.000 0.498 221 I N 0.843 121.239 120.570 -0.289 0.000 2.916 221 I HA -0.082 4.118 4.170 0.050 0.000 0.267 221 I C 2.049 177.976 176.117 -0.317 0.000 1.263 221 I CA 1.427 62.537 61.300 -0.317 0.000 1.471 221 I CB -0.568 37.151 38.000 -0.469 0.000 1.089 221 I HN 0.559 nan 8.210 nan 0.000 0.468 222 T N -1.947 112.432 114.554 -0.292 0.000 3.085 222 T HA 0.132 4.512 4.350 0.050 0.000 0.263 222 T C 1.480 176.048 174.700 -0.219 0.000 1.127 222 T CA 0.796 62.733 62.100 -0.271 0.000 1.103 222 T CB 0.117 68.842 68.868 -0.238 0.000 0.921 222 T HN 0.305 nan 8.240 nan 0.000 0.510 223 V N 1.315 121.104 119.914 -0.209 0.000 3.359 223 V HA 0.212 4.362 4.120 0.050 0.000 0.245 223 V C 1.114 177.213 176.094 0.008 0.000 1.247 223 V CA 0.219 62.372 62.300 -0.245 0.000 1.145 223 V CB -0.049 31.572 31.823 -0.337 0.000 0.906 223 V HN 0.608 nan 8.190 nan 0.000 0.464 224 N N 0.699 119.397 118.700 -0.004 0.000 2.374 224 N HA -0.001 4.769 4.740 0.050 0.000 0.284 224 N C 1.385 176.946 175.510 0.086 0.000 1.280 224 N CA 0.450 53.522 53.050 0.036 0.000 0.963 224 N CB -0.141 38.335 38.487 -0.018 0.000 1.141 224 N HN 0.077 nan 8.380 nan 0.000 0.565 225 S N -2.709 113.008 115.700 0.030 0.000 2.500 225 S HA -0.086 4.414 4.470 0.050 0.000 0.239 225 S C 1.618 176.176 174.600 -0.071 0.000 0.989 225 S CA 0.517 58.712 58.200 -0.008 0.000 0.951 225 S CB -1.009 62.191 63.200 -0.001 0.000 0.759 225 S HN 0.762 nan 8.310 nan 0.000 0.523 226 A N 2.373 125.145 122.820 -0.079 0.000 2.206 226 A HA -0.024 4.326 4.320 0.050 0.000 0.211 226 A C 1.990 179.421 177.584 -0.256 0.000 1.158 226 A CA 0.895 52.845 52.037 -0.145 0.000 0.761 226 A CB -1.064 17.807 19.000 -0.216 0.000 0.801 226 A HN 0.914 nan 8.150 nan 0.000 0.473 227 H N -1.207 117.701 119.070 -0.269 0.000 2.423 227 H HA -0.148 4.439 4.556 0.052 0.000 0.297 227 H C 1.625 176.798 175.328 -0.257 0.000 1.075 227 H CA 1.718 57.582 56.048 -0.307 0.000 1.342 227 H CB -0.613 29.031 29.762 -0.196 0.000 1.395 227 H HN 0.714 nan 8.280 nan 0.000 0.530 228 H N 0.901 119.562 119.070 -0.681 0.000 2.353 228 H HA 0.016 4.602 4.556 0.050 0.000 0.300 228 H C 2.609 177.803 175.328 -0.224 0.000 1.090 228 H CA 1.262 57.052 56.048 -0.430 0.000 1.327 228 H CB 0.162 29.679 29.762 -0.407 0.000 1.383 228 H HN 0.545 nan 8.280 nan 0.000 0.508 229 A N 0.896 123.689 122.820 -0.046 0.000 1.902 229 A HA -0.162 4.188 4.320 0.050 0.000 0.217 229 A C 2.264 179.842 177.584 -0.011 0.000 1.181 229 A CA 1.456 53.512 52.037 0.031 0.000 0.623 229 A CB -0.691 18.406 19.000 0.162 0.000 0.818 229 A HN 0.346 nan 8.150 nan 0.000 0.443 230 L N 0.141 121.231 121.223 -0.221 0.000 2.017 230 L HA -0.173 4.197 4.340 0.050 0.000 0.208 230 L C 2.176 178.836 176.870 -0.349 0.000 1.073 230 L CA 2.581 57.183 54.840 -0.397 0.000 0.745 230 L CB -0.713 40.895 42.059 -0.751 0.000 0.894 230 L HN 0.534 nan 8.230 nan 0.000 0.432 231 E N -0.802 119.230 120.200 -0.280 0.000 2.058 231 E HA -0.235 4.145 4.350 0.050 0.000 0.194 231 E C 2.025 178.525 176.600 -0.167 0.000 0.997 231 E CA 1.721 57.987 56.400 -0.223 0.000 0.801 231 E CB -0.184 29.467 29.700 -0.082 0.000 0.746 231 E HN 0.504 nan 8.360 nan 0.000 0.450 232 E N 0.757 120.899 120.200 -0.097 0.000 2.085 232 E HA -0.195 4.185 4.350 0.050 0.000 0.194 232 E C 1.709 178.274 176.600 -0.059 0.000 0.994 232 E CA 1.454 57.821 56.400 -0.055 0.000 0.801 232 E CB -0.494 29.192 29.700 -0.022 0.000 0.743 232 E HN 0.381 nan 8.360 nan 0.000 0.453 233 D N -0.054 120.291 120.400 -0.091 0.000 2.117 233 D HA -0.079 4.591 4.640 0.050 0.000 0.198 233 D C 2.098 178.348 176.300 -0.084 0.000 0.982 233 D CA 1.055 54.999 54.000 -0.094 0.000 0.828 233 D CB -0.447 40.194 40.800 -0.265 0.000 0.967 233 D HN 0.209 nan 8.370 nan 0.000 0.464 234 V N 1.232 120.914 119.914 -0.386 0.000 2.358 234 V HA -0.192 3.958 4.120 0.050 0.000 0.246 234 V C 2.518 178.438 176.094 -0.291 0.000 1.047 234 V CA 1.038 62.938 62.300 -0.666 0.000 1.035 234 V CB -0.304 30.953 31.823 -0.943 0.000 0.658 234 V HN 0.174 nan 8.190 nan 0.000 0.452 235 I N 0.407 120.852 120.570 -0.209 0.000 2.252 235 I HA -0.220 3.979 4.170 0.050 0.000 0.245 235 I C 2.675 178.798 176.117 0.009 0.000 1.102 235 I CA 1.403 62.642 61.300 -0.101 0.000 1.385 235 I CB -0.587 37.404 38.000 -0.015 0.000 1.064 235 I HN 0.285 nan 8.210 nan 0.000 0.414 236 A N 0.790 123.641 122.820 0.053 0.000 1.908 236 A HA -0.282 4.068 4.320 0.050 0.000 0.218 236 A C 2.248 179.943 177.584 0.184 0.000 1.181 236 A CA 1.627 53.736 52.037 0.120 0.000 0.627 236 A CB -1.036 18.050 19.000 0.143 0.000 0.818 236 A HN 0.478 nan 8.150 nan 0.000 0.445 237 F N 0.256 120.257 119.950 0.085 0.000 2.095 237 F HA -0.195 4.362 4.527 0.050 0.000 0.298 237 F C 2.307 178.178 175.800 0.118 0.000 1.104 237 F CA 2.186 60.294 58.000 0.180 0.000 1.232 237 F CB -0.257 38.915 39.000 0.287 0.000 0.987 237 F HN 0.155 nan 8.300 nan 0.000 0.475 238 M N -0.386 119.174 119.600 -0.066 0.000 2.175 238 M HA -0.195 4.315 4.480 0.050 0.000 0.264 238 M C 2.114 178.370 176.300 -0.074 0.000 1.063 238 M CA 1.269 56.347 55.300 -0.370 0.000 1.119 238 M CB -0.535 31.606 32.600 -0.765 0.000 1.377 238 M HN 0.180 nan 8.290 nan 0.000 0.415 239 Q N 0.237 120.049 119.800 0.020 0.000 2.224 239 Q HA -0.118 4.251 4.340 0.050 0.000 0.203 239 Q C 1.935 177.972 176.000 0.061 0.000 0.970 239 Q CA 1.003 56.852 55.803 0.077 0.000 0.865 239 Q CB -0.281 28.508 28.738 0.086 0.000 0.922 239 Q HN 0.541 nan 8.270 nan 0.000 0.445 240 Q N 0.418 120.240 119.800 0.037 0.000 2.297 240 Q HA -0.136 4.234 4.340 0.050 0.000 0.208 240 Q C 1.304 177.323 176.000 0.031 0.000 0.981 240 Q CA 0.795 56.617 55.803 0.032 0.000 0.876 240 Q CB 0.157 28.907 28.738 0.020 0.000 0.921 240 Q HN 0.399 nan 8.270 nan 0.000 0.446 241 E N 0.489 120.721 120.200 0.053 0.000 2.482 241 E HA 0.009 4.389 4.350 0.050 0.000 0.196 241 E C 0.102 176.761 176.600 0.097 0.000 1.047 241 E CA -0.035 56.421 56.400 0.094 0.000 0.869 241 E CB -0.039 29.784 29.700 0.205 0.000 0.836 241 E HN 0.294 nan 8.360 nan 0.000 0.520 242 N N 1.984 120.737 118.700 0.089 0.000 2.444 242 N HA 0.003 4.773 4.740 0.050 0.000 0.255 242 N C 0.672 176.215 175.510 0.054 0.000 1.255 242 N CA 0.115 53.209 53.050 0.074 0.000 0.933 242 N CB 0.787 39.313 38.487 0.065 0.000 1.143 242 N HN -0.035 nan 8.380 nan 0.000 0.453 243 E N 0.000 120.228 120.200 0.047 0.000 2.725 243 E HA 0.000 4.380 4.350 0.050 0.000 0.291 243 E CA 0.000 56.422 56.400 0.037 0.000 0.976 243 E CB 0.000 29.719 29.700 0.032 0.000 0.812 243 E HN 0.000 nan 8.360 nan 0.000 0.440