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 1mp5_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKTRKGIILA GGSGTRLYPV TMAVSQQLLP IYDKPMIYYP LSTLMLAGIR DATA SEQUENCE DILIISTPQD TPRFQQLLGD GSQWGLNLQY KVQPSPDGLA QAFIIGEEFI DATA SEQUENCE GHDDCALVLG DNIFYGHDLP KLMEAAVNKE SGATVFAYHV NDPERYGVVE DATA SEQUENCE FDQAGTAVSL EEKPLQPKSN YAVTGLFFYD NSVVEMAKNL KPSARGELEI DATA SEQUENCE TDINRIYMEQ GRLSVAMMGR GYAWLDTGTH QSLIEASNFI ATIEERQGLK DATA SEQUENCE VSCPEEIAFR KNFINAQQVI ELAGPLSKND YGKYLLKMV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.040 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 K N 1.661 122.086 120.400 0.041 0.000 2.297 2 K HA 0.375 4.696 4.320 0.001 0.000 0.286 2 K C -0.650 175.996 176.600 0.078 0.000 1.053 2 K CA -0.263 56.058 56.287 0.056 0.000 0.940 2 K CB 1.283 33.813 32.500 0.050 0.000 1.019 2 K HN 0.725 nan 8.250 nan 0.000 0.475 3 T N 4.808 119.436 114.554 0.124 0.000 2.751 3 T HA 0.041 4.392 4.350 0.001 0.000 0.279 3 T C 0.851 175.630 174.700 0.131 0.000 0.941 3 T CA 0.192 62.386 62.100 0.156 0.000 1.192 3 T CB 0.132 69.185 68.868 0.308 0.000 0.883 3 T HN 0.328 nan 8.240 nan 0.000 0.534 4 R N 2.332 122.875 120.500 0.071 0.000 2.543 4 R HA 0.219 4.560 4.340 0.001 0.000 0.323 4 R C 0.144 176.466 176.300 0.036 0.000 1.002 4 R CA 0.010 56.140 56.100 0.050 0.000 1.106 4 R CB 0.609 30.923 30.300 0.024 0.000 1.280 4 R HN 0.508 nan 8.270 nan 0.000 0.549 5 K N -0.263 120.160 120.400 0.038 0.000 2.375 5 K HA 0.648 4.969 4.320 0.001 0.000 0.249 5 K C -0.332 176.339 176.600 0.118 0.000 0.942 5 K CA -0.687 55.647 56.287 0.078 0.000 0.806 5 K CB 2.646 35.090 32.500 -0.092 0.000 1.227 5 K HN 0.050 nan 8.250 nan 0.000 0.430 6 G N 1.342 110.268 108.800 0.209 0.000 2.692 6 G HA2 0.681 4.642 3.960 0.001 0.000 0.291 6 G HA3 0.681 4.642 3.960 0.001 0.000 0.291 6 G C -1.429 173.532 174.900 0.102 0.000 1.423 6 G CA -0.634 44.525 45.100 0.099 0.000 0.843 6 G HN 0.435 nan 8.290 nan 0.000 0.486 7 I N 0.571 121.149 120.570 0.014 0.000 2.498 7 I HA 0.403 4.574 4.170 0.001 0.000 0.290 7 I C -0.618 175.414 176.117 -0.141 0.000 1.032 7 I CA -0.738 60.496 61.300 -0.110 0.000 1.073 7 I CB 2.474 40.400 38.000 -0.123 0.000 1.251 7 I HN 0.210 nan 8.210 nan 0.000 0.426 8 I N 6.520 126.974 120.570 -0.193 0.000 2.307 8 I HA 0.174 4.345 4.170 0.001 0.000 0.289 8 I C -0.508 175.489 176.117 -0.199 0.000 1.021 8 I CA -0.676 60.522 61.300 -0.170 0.000 1.224 8 I CB 1.378 39.272 38.000 -0.177 0.000 1.376 8 I HN 0.304 nan 8.210 nan 0.000 0.470 9 L N 7.766 128.896 121.223 -0.156 0.000 2.356 9 L HA 0.361 4.702 4.340 0.001 0.000 0.282 9 L C 0.789 177.578 176.870 -0.134 0.000 1.132 9 L CA 0.152 54.897 54.840 -0.158 0.000 0.923 9 L CB 0.377 42.353 42.059 -0.137 0.000 1.278 9 L HN 0.661 nan 8.230 nan 0.000 0.436 10 A N 3.835 126.531 122.820 -0.207 0.000 3.003 10 A HA 0.685 5.006 4.320 0.001 0.000 0.301 10 A C 0.797 178.298 177.584 -0.137 0.000 1.280 10 A CA 0.112 52.014 52.037 -0.227 0.000 0.973 10 A CB -0.656 18.005 19.000 -0.565 0.000 1.110 10 A HN 0.695 nan 8.150 nan 0.000 0.590 11 G N -0.946 107.811 108.800 -0.070 0.000 2.606 11 G HA2 0.682 4.643 3.960 0.001 0.000 0.262 11 G HA3 0.682 4.643 3.960 0.001 0.000 0.262 11 G C 0.465 175.377 174.900 0.019 0.000 1.394 11 G CA -0.233 44.859 45.100 -0.013 0.000 1.044 11 G HN 1.680 nan 8.290 nan 0.000 0.553 12 G N -2.454 106.358 108.800 0.019 0.000 2.663 12 G HA2 0.143 4.104 3.960 0.001 0.000 0.686 12 G HA3 0.143 4.104 3.960 0.001 0.000 0.686 12 G C 0.545 175.464 174.900 0.032 0.000 1.246 12 G CA 0.328 45.436 45.100 0.012 0.000 0.795 12 G HN 1.190 nan 8.290 nan 0.000 0.627 13 S N -0.167 115.537 115.700 0.007 0.000 2.456 13 S HA 0.397 4.868 4.470 0.001 0.000 0.224 13 S C 2.079 176.667 174.600 -0.020 0.000 1.035 13 S CA 1.480 59.702 58.200 0.036 0.000 0.940 13 S CB 0.355 63.583 63.200 0.046 0.000 0.799 13 S HN 2.686 nan 8.310 nan 0.000 0.508 14 G N 1.968 110.692 108.800 -0.127 0.000 2.132 14 G HA2 -0.302 3.659 3.960 0.001 0.000 0.228 14 G HA3 -0.302 3.659 3.960 0.001 0.000 0.228 14 G C 0.883 175.459 174.900 -0.541 0.000 1.000 14 G CA 0.922 45.905 45.100 -0.195 0.000 0.693 14 G HN 0.631 nan 8.290 nan 0.000 0.515 15 T N -1.337 112.773 114.554 -0.741 0.000 2.802 15 T HA -0.219 4.132 4.350 0.001 0.000 0.269 15 T C 2.302 176.618 174.700 -0.640 0.000 1.062 15 T CA 1.967 63.356 62.100 -1.184 0.000 1.133 15 T CB -0.197 68.352 68.868 -0.532 0.000 0.852 15 T HN 0.414 nan 8.240 nan 0.000 0.485 16 R N 1.060 121.342 120.500 -0.364 0.000 2.120 16 R HA 0.237 4.578 4.340 0.001 0.000 0.234 16 R C 2.017 178.174 176.300 -0.238 0.000 1.123 16 R CA 0.857 56.818 56.100 -0.233 0.000 0.975 16 R CB -0.792 29.401 30.300 -0.178 0.000 0.866 16 R HN 0.467 nan 8.270 nan 0.000 0.446 17 L N 0.016 121.097 121.223 -0.237 0.000 2.818 17 L HA 0.244 4.585 4.340 0.001 0.000 0.243 17 L C -0.390 176.569 176.870 0.148 0.000 1.185 17 L CA -0.643 54.089 54.840 -0.180 0.000 0.988 17 L CB -0.018 41.977 42.059 -0.105 0.000 1.292 17 L HN 0.037 nan 8.230 nan 0.000 0.519 18 Y N 1.767 122.099 120.300 0.054 0.000 2.550 18 Y HA 0.063 4.614 4.550 0.001 0.000 0.343 18 Y C -0.925 175.083 175.900 0.179 0.000 1.245 18 Y CA -2.462 55.697 58.100 0.097 0.000 1.462 18 Y CB -0.088 38.403 38.460 0.053 0.000 1.340 18 Y HN 0.014 nan 8.280 nan 0.000 0.604 19 P HA -0.016 nan 4.420 nan 0.000 0.249 19 P C 1.284 178.671 177.300 0.146 0.000 1.229 19 P CA 0.502 63.680 63.100 0.130 0.000 0.788 19 P CB 0.416 32.127 31.700 0.018 0.000 1.072 20 V N 1.938 121.987 119.914 0.226 0.000 2.219 20 V HA -0.261 3.860 4.120 0.001 0.000 0.248 20 V C 2.745 178.946 176.094 0.179 0.000 1.053 20 V CA 3.184 65.592 62.300 0.180 0.000 1.009 20 V CB -2.022 29.955 31.823 0.256 0.000 0.636 20 V HN 0.306 nan 8.190 nan 0.000 0.445 21 T N -2.486 112.224 114.554 0.259 0.000 3.051 21 T HA -0.174 4.177 4.350 0.001 0.000 0.269 21 T C 1.638 176.520 174.700 0.302 0.000 1.127 21 T CA 1.496 63.741 62.100 0.242 0.000 1.107 21 T CB -0.436 68.549 68.868 0.194 0.000 0.898 21 T HN 0.351 nan 8.240 nan 0.000 0.517 22 M N 0.637 120.394 119.600 0.261 0.000 2.296 22 M HA 0.196 4.677 4.480 0.001 0.000 0.265 22 M C 2.364 178.653 176.300 -0.018 0.000 1.064 22 M CA 1.332 56.602 55.300 -0.050 0.000 1.109 22 M CB -0.182 32.161 32.600 -0.428 0.000 1.396 22 M HN 0.459 nan 8.290 nan 0.000 0.430 23 A N -0.963 121.868 122.820 0.017 0.000 1.924 23 A HA 0.272 4.593 4.320 0.001 0.000 0.211 23 A C 0.590 178.181 177.584 0.011 0.000 1.198 23 A CA 0.386 52.423 52.037 0.000 0.000 0.657 23 A CB 0.340 19.338 19.000 -0.004 0.000 0.852 23 A HN 0.248 nan 8.150 nan 0.000 0.454 24 V N -0.455 119.480 119.914 0.034 0.000 2.841 24 V HA 0.449 4.570 4.120 0.001 0.000 0.310 24 V C 0.177 176.300 176.094 0.048 0.000 1.090 24 V CA -0.792 61.517 62.300 0.015 0.000 0.930 24 V CB 1.535 33.355 31.823 -0.005 0.000 1.014 24 V HN 0.305 nan 8.190 nan 0.000 0.425 25 S N 1.847 117.562 115.700 0.026 0.000 2.558 25 S HA -0.033 4.438 4.470 0.001 0.000 0.293 25 S C 1.187 175.855 174.600 0.113 0.000 1.292 25 S CA 0.590 58.843 58.200 0.088 0.000 1.063 25 S CB 0.721 63.979 63.200 0.097 0.000 0.831 25 S HN 0.917 nan 8.310 nan 0.000 0.499 26 Q N 2.767 122.646 119.800 0.133 0.000 2.077 26 Q HA -0.240 4.101 4.340 0.001 0.000 0.206 26 Q C 1.566 177.662 176.000 0.159 0.000 0.989 26 Q CA 2.084 57.958 55.803 0.117 0.000 0.853 26 Q CB -0.218 28.570 28.738 0.083 0.000 0.907 26 Q HN 0.864 nan 8.270 nan 0.000 0.418 27 Q N -0.046 119.906 119.800 0.254 0.000 2.508 27 Q HA -0.019 4.322 4.340 0.001 0.000 0.214 27 Q C 1.469 177.693 176.000 0.372 0.000 0.979 27 Q CA 0.816 56.827 55.803 0.346 0.000 0.911 27 Q CB 0.109 29.110 28.738 0.437 0.000 0.969 27 Q HN 0.419 nan 8.270 nan 0.000 0.504 28 L N -1.010 120.330 121.223 0.196 0.000 2.515 28 L HA 0.189 4.530 4.340 0.001 0.000 0.223 28 L C 0.080 176.973 176.870 0.038 0.000 1.079 28 L CA -0.235 54.630 54.840 0.041 0.000 0.857 28 L CB 0.276 42.229 42.059 -0.176 0.000 1.050 28 L HN 0.154 nan 8.230 nan 0.000 0.476 29 L N 2.610 123.872 121.223 0.064 0.000 2.559 29 L HA 0.018 4.359 4.340 0.001 0.000 0.282 29 L C -1.908 174.997 176.870 0.059 0.000 1.232 29 L CA -1.138 53.734 54.840 0.053 0.000 0.885 29 L CB -0.254 41.847 42.059 0.069 0.000 1.131 29 L HN -0.103 nan 8.230 nan 0.000 0.498 30 P HA 0.131 nan 4.420 nan 0.000 0.280 30 P C -0.777 176.577 177.300 0.090 0.000 1.244 30 P CA -0.223 62.904 63.100 0.045 0.000 0.784 30 P CB 1.182 32.881 31.700 -0.002 0.000 0.913 31 I N 5.872 126.537 120.570 0.157 0.000 2.361 31 I HA 0.065 4.236 4.170 0.001 0.000 0.282 31 I C 1.141 177.436 176.117 0.297 0.000 1.075 31 I CA -0.229 61.158 61.300 0.145 0.000 1.205 31 I CB -0.831 37.123 38.000 -0.076 0.000 1.406 31 I HN 0.573 nan 8.210 nan 0.000 0.481 32 Y N 5.762 126.110 120.300 0.079 0.000 2.745 32 Y HA -0.453 4.097 4.550 0.001 0.000 0.477 32 Y C 0.995 176.937 175.900 0.070 0.000 1.099 32 Y CA 2.367 60.511 58.100 0.074 0.000 2.900 32 Y CB -0.846 37.666 38.460 0.088 0.000 1.080 32 Y HN 0.652 nan 8.280 nan 0.000 0.599 33 D N 1.528 121.792 120.400 -0.226 0.000 2.479 33 D HA 0.225 4.866 4.640 0.001 0.000 0.218 33 D C -0.131 176.100 176.300 -0.115 0.000 1.177 33 D CA 0.565 54.348 54.000 -0.362 0.000 0.830 33 D CB 0.192 40.686 40.800 -0.511 0.000 1.014 33 D HN 0.716 nan 8.370 nan 0.000 0.503 34 K N -0.698 119.672 120.400 -0.049 0.000 2.587 34 K HA 0.388 4.709 4.320 0.001 0.000 0.276 34 K C -3.451 173.074 176.600 -0.125 0.000 0.956 34 K CA -1.529 54.623 56.287 -0.226 0.000 0.857 34 K CB 1.791 34.112 32.500 -0.298 0.000 1.431 34 K HN -0.323 nan 8.250 nan 0.000 0.420 35 P HA -0.047 nan 4.420 nan 0.000 0.267 35 P C 0.851 178.269 177.300 0.198 0.000 1.205 35 P CA -0.075 62.995 63.100 -0.051 0.000 0.765 35 P CB 0.818 32.463 31.700 -0.092 0.000 0.828 36 M N 3.632 123.410 119.600 0.296 0.000 2.152 36 M HA -0.265 4.216 4.480 0.001 0.000 0.251 36 M C 1.867 178.451 176.300 0.473 0.000 1.080 36 M CA 2.118 57.660 55.300 0.403 0.000 1.079 36 M CB -0.567 32.166 32.600 0.222 0.000 1.317 36 M HN 0.333 nan 8.290 nan 0.000 0.404 37 I N -0.439 120.379 120.570 0.412 0.000 2.502 37 I HA -0.333 3.838 4.170 0.001 0.000 0.258 37 I C 1.573 177.927 176.117 0.394 0.000 1.172 37 I CA 1.418 62.944 61.300 0.378 0.000 1.430 37 I CB -0.182 38.094 38.000 0.460 0.000 1.086 37 I HN 0.295 nan 8.210 nan 0.000 0.440 38 Y N -0.261 120.140 120.300 0.168 0.000 2.242 38 Y HA -0.226 4.325 4.550 0.001 0.000 0.291 38 Y C 2.104 177.953 175.900 -0.085 0.000 1.137 38 Y CA 1.480 59.580 58.100 0.001 0.000 1.181 38 Y CB -0.973 37.409 38.460 -0.131 0.000 0.989 38 Y HN 0.229 nan 8.280 nan 0.000 0.527 39 Y N 0.121 120.565 120.300 0.240 0.000 2.089 39 Y HA -0.170 4.381 4.550 0.002 0.000 0.282 39 Y C -0.017 175.926 175.900 0.072 0.000 1.139 39 Y CA 1.596 59.788 58.100 0.154 0.000 1.123 39 Y CB -2.131 36.417 38.460 0.148 0.000 0.980 39 Y HN 0.072 nan 8.280 nan 0.000 0.493 40 P HA -0.138 nan 4.420 nan 0.000 0.219 40 P C 1.793 179.098 177.300 0.009 0.000 1.150 40 P CA 1.198 64.314 63.100 0.026 0.000 0.814 40 P CB 0.009 31.711 31.700 0.002 0.000 0.787 41 L N 0.332 121.580 121.223 0.041 0.000 2.083 41 L HA -0.053 4.288 4.340 0.001 0.000 0.209 41 L C 2.256 179.130 176.870 0.006 0.000 1.083 41 L CA 1.955 56.803 54.840 0.014 0.000 0.752 41 L CB -1.466 40.603 42.059 0.017 0.000 0.899 41 L HN -0.168 nan 8.230 nan 0.000 0.433 42 S N -1.052 114.646 115.700 -0.002 0.000 2.402 42 S HA -0.139 4.332 4.470 0.001 0.000 0.229 42 S C 1.752 176.370 174.600 0.030 0.000 1.021 42 S CA 1.476 59.672 58.200 -0.007 0.000 0.974 42 S CB -0.446 62.741 63.200 -0.021 0.000 0.800 42 S HN 0.604 nan 8.310 nan 0.000 0.484 43 T N 2.982 117.554 114.554 0.029 0.000 2.746 43 T HA 0.027 4.378 4.350 0.001 0.000 0.267 43 T C 1.723 176.442 174.700 0.032 0.000 1.039 43 T CA 0.953 63.064 62.100 0.020 0.000 1.142 43 T CB -0.393 68.436 68.868 -0.066 0.000 0.866 43 T HN 0.270 nan 8.240 nan 0.000 0.444 44 L N 0.063 121.297 121.223 0.019 0.000 2.056 44 L HA -0.024 4.317 4.340 0.001 0.000 0.207 44 L C 2.662 179.596 176.870 0.106 0.000 1.078 44 L CA 1.242 56.106 54.840 0.040 0.000 0.749 44 L CB -0.540 41.522 42.059 0.006 0.000 0.901 44 L HN 0.269 nan 8.230 nan 0.000 0.433 45 M N -0.639 119.034 119.600 0.121 0.000 2.213 45 M HA -0.196 4.284 4.480 0.001 0.000 0.263 45 M C 2.115 178.520 176.300 0.175 0.000 1.062 45 M CA 1.590 57.021 55.300 0.218 0.000 1.105 45 M CB -0.199 32.523 32.600 0.203 0.000 1.385 45 M HN 0.214 nan 8.290 nan 0.000 0.417 46 L N -0.740 120.543 121.223 0.100 0.000 2.291 46 L HA -0.040 4.301 4.340 0.001 0.000 0.214 46 L C 2.257 179.187 176.870 0.100 0.000 1.120 46 L CA 0.432 55.315 54.840 0.071 0.000 0.799 46 L CB -0.421 41.669 42.059 0.052 0.000 0.925 46 L HN 0.230 nan 8.230 nan 0.000 0.446 47 A N -0.776 122.130 122.820 0.142 0.000 2.307 47 A HA 0.383 4.703 4.320 0.001 0.000 0.218 47 A C 1.714 179.407 177.584 0.182 0.000 1.228 47 A CA 0.594 52.737 52.037 0.177 0.000 0.857 47 A CB -0.298 18.885 19.000 0.304 0.000 0.897 47 A HN 0.456 nan 8.150 nan 0.000 0.495 48 G N -0.553 108.371 108.800 0.207 0.000 2.179 48 G HA2 -0.226 3.734 3.960 0.001 0.000 0.260 48 G HA3 -0.226 3.734 3.960 0.001 0.000 0.260 48 G C 0.150 175.145 174.900 0.157 0.000 0.977 48 G CA 0.220 45.460 45.100 0.233 0.000 0.641 48 G HN 0.504 nan 8.290 nan 0.000 0.533 49 I N 1.362 122.017 120.570 0.141 0.000 2.436 49 I HA 0.235 4.406 4.170 0.001 0.000 0.289 49 I C 1.653 177.788 176.117 0.029 0.000 1.083 49 I CA -0.444 60.902 61.300 0.077 0.000 1.372 49 I CB 0.672 38.715 38.000 0.072 0.000 1.408 49 I HN 0.076 nan 8.210 nan 0.000 0.516 50 R N 2.889 123.356 120.500 -0.055 0.000 2.191 50 R HA 0.083 4.424 4.340 0.001 0.000 0.196 50 R C 0.059 176.339 176.300 -0.034 0.000 0.991 50 R CA 0.094 56.117 56.100 -0.128 0.000 1.075 50 R CB -0.063 30.059 30.300 -0.297 0.000 1.040 50 R HN 0.500 nan 8.270 nan 0.000 0.526 51 D N 1.660 122.073 120.400 0.021 0.000 2.435 51 D HA 0.248 4.889 4.640 0.001 0.000 0.230 51 D C -0.791 175.651 176.300 0.238 0.000 1.215 51 D CA 0.076 54.148 54.000 0.121 0.000 0.947 51 D CB -0.100 40.772 40.800 0.121 0.000 1.048 51 D HN 0.027 nan 8.370 nan 0.000 0.512 52 I N 3.092 123.696 120.570 0.056 0.000 2.509 52 I HA 0.288 4.459 4.170 0.001 0.000 0.293 52 I C -0.621 175.204 176.117 -0.487 0.000 1.020 52 I CA -1.287 59.950 61.300 -0.105 0.000 1.088 52 I CB 2.058 39.998 38.000 -0.100 0.000 1.267 52 I HN 0.146 nan 8.210 nan 0.000 0.430 53 L N 7.581 128.300 121.223 -0.839 0.000 2.272 53 L HA 0.574 4.915 4.340 0.001 0.000 0.289 53 L C -0.785 175.724 176.870 -0.602 0.000 1.032 53 L CA 0.063 54.316 54.840 -0.979 0.000 0.810 53 L CB 0.745 41.927 42.059 -1.462 0.000 1.205 53 L HN 0.418 nan 8.230 nan 0.000 0.422 54 I N 6.691 126.889 120.570 -0.621 0.000 2.312 54 I HA 0.339 4.510 4.170 0.001 0.000 0.290 54 I C -0.439 175.466 176.117 -0.355 0.000 1.008 54 I CA -0.248 60.753 61.300 -0.499 0.000 1.226 54 I CB 1.019 38.655 38.000 -0.607 0.000 1.371 54 I HN 0.504 nan 8.210 nan 0.000 0.468 55 I N 5.657 126.055 120.570 -0.286 0.000 2.339 55 I HA 0.342 4.512 4.170 0.001 0.000 0.290 55 I C 0.144 176.150 176.117 -0.186 0.000 0.994 55 I CA -0.011 61.174 61.300 -0.193 0.000 1.191 55 I CB 1.676 39.565 38.000 -0.185 0.000 1.343 55 I HN 0.523 nan 8.210 nan 0.000 0.458 56 S N 3.742 119.384 115.700 -0.097 0.000 2.667 56 S HA 0.580 5.051 4.470 0.001 0.000 0.292 56 S C -0.081 174.541 174.600 0.036 0.000 1.126 56 S CA -0.546 57.625 58.200 -0.049 0.000 0.881 56 S CB 1.710 64.931 63.200 0.035 0.000 1.132 56 S HN 0.721 nan 8.310 nan 0.000 0.492 57 T N 1.232 115.832 114.554 0.077 0.000 2.795 57 T HA 0.266 4.617 4.350 0.001 0.000 0.314 57 T C -1.511 173.235 174.700 0.075 0.000 1.069 57 T CA -0.689 61.451 62.100 0.066 0.000 1.071 57 T CB 0.240 69.155 68.868 0.078 0.000 0.988 57 T HN 0.523 nan 8.240 nan 0.000 0.543 58 P HA -0.164 nan 4.420 nan 0.000 0.219 58 P C 1.055 178.385 177.300 0.050 0.000 1.146 58 P CA 1.352 64.478 63.100 0.044 0.000 0.808 58 P CB 0.118 31.835 31.700 0.029 0.000 0.779 59 Q N -0.103 119.731 119.800 0.057 0.000 2.096 59 Q HA -0.068 4.273 4.340 0.001 0.000 0.197 59 Q C 1.962 177.998 176.000 0.060 0.000 0.964 59 Q CA 1.351 57.183 55.803 0.048 0.000 0.838 59 Q CB -0.617 28.149 28.738 0.047 0.000 0.906 59 Q HN 0.283 nan 8.270 nan 0.000 0.444 60 D N -0.180 120.288 120.400 0.113 0.000 2.249 60 D HA -0.027 4.614 4.640 0.001 0.000 0.205 60 D C 1.583 178.040 176.300 0.262 0.000 0.962 60 D CA 1.033 55.126 54.000 0.154 0.000 0.860 60 D CB -0.085 40.887 40.800 0.287 0.000 0.955 60 D HN 0.191 nan 8.370 nan 0.000 0.505 61 T N 2.198 116.909 114.554 0.261 0.000 2.649 61 T HA -0.145 4.206 4.350 0.001 0.000 0.268 61 T C -0.754 174.023 174.700 0.129 0.000 1.036 61 T CA 1.644 63.903 62.100 0.264 0.000 1.157 61 T CB -1.201 67.757 68.868 0.149 0.000 0.861 61 T HN 0.275 nan 8.240 nan 0.000 0.445 62 P HA -0.063 nan 4.420 nan 0.000 0.218 62 P C 1.471 178.727 177.300 -0.074 0.000 1.149 62 P CA 1.047 64.111 63.100 -0.061 0.000 0.817 62 P CB 0.005 31.677 31.700 -0.046 0.000 0.785 63 R N -0.354 120.114 120.500 -0.054 0.000 2.075 63 R HA -0.066 4.275 4.340 0.001 0.000 0.230 63 R C 2.499 178.708 176.300 -0.152 0.000 1.140 63 R CA 1.294 57.306 56.100 -0.146 0.000 0.928 63 R CB -1.657 28.491 30.300 -0.253 0.000 0.834 63 R HN 0.252 nan 8.270 nan 0.000 0.429 64 F N 1.611 121.575 119.950 0.024 0.000 2.091 64 F HA -0.268 4.260 4.527 0.001 0.000 0.299 64 F C 2.899 178.718 175.800 0.032 0.000 1.103 64 F CA 1.734 59.794 58.000 0.099 0.000 1.228 64 F CB -0.572 38.557 39.000 0.215 0.000 0.984 64 F HN 0.200 nan 8.300 nan 0.000 0.477 65 Q N 0.327 120.090 119.800 -0.062 0.000 2.096 65 Q HA -0.324 4.017 4.340 0.001 0.000 0.204 65 Q C 2.306 178.187 176.000 -0.199 0.000 0.982 65 Q CA 2.011 57.502 55.803 -0.519 0.000 0.850 65 Q CB -0.294 27.967 28.738 -0.796 0.000 0.901 65 Q HN 0.566 nan 8.270 nan 0.000 0.422 66 Q N -0.376 119.348 119.800 -0.128 0.000 2.181 66 Q HA -0.178 4.163 4.340 0.001 0.000 0.205 66 Q C 1.894 177.869 176.000 -0.041 0.000 0.980 66 Q CA 1.209 56.960 55.803 -0.087 0.000 0.862 66 Q CB -0.117 28.571 28.738 -0.083 0.000 0.905 66 Q HN 0.485 nan 8.270 nan 0.000 0.429 67 L N -0.250 120.979 121.223 0.011 0.000 2.249 67 L HA 0.071 4.412 4.340 0.001 0.000 0.207 67 L C 1.466 178.403 176.870 0.113 0.000 1.090 67 L CA 1.036 55.926 54.840 0.083 0.000 0.802 67 L CB 0.019 42.159 42.059 0.135 0.000 0.947 67 L HN 0.386 nan 8.230 nan 0.000 0.453 68 L N -0.988 120.299 121.223 0.107 0.000 2.577 68 L HA 0.381 4.722 4.340 0.001 0.000 0.225 68 L C 1.393 178.194 176.870 -0.114 0.000 1.053 68 L CA 0.560 55.399 54.840 -0.002 0.000 0.866 68 L CB -0.072 42.106 42.059 0.197 0.000 1.132 68 L HN 0.366 nan 8.230 nan 0.000 0.486 69 G N 1.567 110.366 108.800 -0.001 0.000 2.539 69 G HA2 -0.356 3.605 3.960 0.001 0.000 0.256 69 G HA3 -0.356 3.605 3.960 0.001 0.000 0.256 69 G C 0.177 175.143 174.900 0.108 0.000 1.233 69 G CA 0.255 45.336 45.100 -0.032 0.000 0.936 69 G HN 0.436 nan 8.290 nan 0.000 0.571 70 D N 1.283 121.697 120.400 0.022 0.000 2.319 70 D HA 0.331 4.972 4.640 0.001 0.000 0.230 70 D C 1.817 178.093 176.300 -0.040 0.000 1.094 70 D CA 1.079 55.106 54.000 0.044 0.000 0.856 70 D CB -0.632 40.177 40.800 0.015 0.000 0.915 70 D HN 2.224 nan 8.370 nan 0.000 0.517 71 G N 0.644 109.364 108.800 -0.134 0.000 2.200 71 G HA2 -0.435 3.526 3.960 0.001 0.000 0.267 71 G HA3 -0.435 3.526 3.960 0.001 0.000 0.267 71 G C 1.102 175.902 174.900 -0.166 0.000 0.993 71 G CA 1.016 45.976 45.100 -0.232 0.000 0.701 71 G HN 0.513 nan 8.290 nan 0.000 0.524 72 S N 0.325 115.945 115.700 -0.133 0.000 2.387 72 S HA -0.239 4.232 4.470 0.001 0.000 0.230 72 S C 2.545 177.110 174.600 -0.058 0.000 1.035 72 S CA 2.050 60.210 58.200 -0.066 0.000 1.014 72 S CB -0.253 62.914 63.200 -0.053 0.000 0.836 72 S HN 0.847 nan 8.310 nan 0.000 0.466 73 Q N -0.564 119.122 119.800 -0.190 0.000 2.234 73 Q HA -0.139 4.202 4.340 0.001 0.000 0.206 73 Q C 0.549 176.615 176.000 0.109 0.000 0.980 73 Q CA 1.118 56.836 55.803 -0.141 0.000 0.869 73 Q CB -0.651 27.878 28.738 -0.349 0.000 0.912 73 Q HN 0.813 nan 8.270 nan 0.000 0.436 74 W N 0.650 122.008 121.300 0.096 0.000 2.937 74 W HA 0.544 5.204 4.660 0.001 0.000 0.435 74 W C 0.746 177.381 176.519 0.193 0.000 0.912 74 W CA -0.736 56.695 57.345 0.145 0.000 2.209 74 W CB -0.402 29.129 29.460 0.118 0.000 1.144 74 W HN 0.391 nan 8.180 nan 0.000 0.762 75 G N 1.102 110.076 108.800 0.290 0.000 2.187 75 G HA2 -0.321 3.640 3.960 0.001 0.000 0.261 75 G HA3 -0.321 3.640 3.960 0.001 0.000 0.261 75 G C 0.116 175.037 174.900 0.036 0.000 1.000 75 G CA 0.419 45.623 45.100 0.174 0.000 0.718 75 G HN 0.256 nan 8.290 nan 0.000 0.519 76 L N -0.808 120.468 121.223 0.088 0.000 2.365 76 L HA 0.551 4.891 4.340 0.001 0.000 0.267 76 L C 0.525 177.388 176.870 -0.011 0.000 1.033 76 L CA -1.074 53.780 54.840 0.024 0.000 0.802 76 L CB 1.206 43.336 42.059 0.118 0.000 1.267 76 L HN 0.057 nan 8.230 nan 0.000 0.457 77 N N 1.746 120.433 118.700 -0.021 0.000 2.841 77 N HA 0.333 5.074 4.740 0.001 0.000 0.257 77 N C -1.230 174.258 175.510 -0.036 0.000 1.396 77 N CA -0.223 52.818 53.050 -0.015 0.000 0.823 77 N CB 0.583 39.071 38.487 0.001 0.000 1.162 77 N HN 0.435 nan 8.380 nan 0.000 0.503 78 L N 1.775 122.962 121.223 -0.061 0.000 2.349 78 L HA 0.336 4.676 4.340 0.001 0.000 0.275 78 L C 0.371 177.142 176.870 -0.165 0.000 1.115 78 L CA -0.155 54.587 54.840 -0.164 0.000 0.820 78 L CB 1.008 42.976 42.059 -0.151 0.000 1.135 78 L HN 0.200 nan 8.230 nan 0.000 0.445 79 Q N 2.172 121.745 119.800 -0.379 0.000 2.423 79 Q HA 0.550 4.891 4.340 0.001 0.000 0.278 79 Q C -1.803 173.870 176.000 -0.544 0.000 1.097 79 Q CA -0.825 54.824 55.803 -0.257 0.000 0.809 79 Q CB 2.841 31.446 28.738 -0.220 0.000 1.391 79 Q HN 0.326 nan 8.270 nan 0.000 0.428 80 Y N 0.148 120.373 120.300 -0.125 0.000 2.446 80 Y HA 0.639 5.189 4.550 0.001 0.000 0.345 80 Y C -0.468 175.370 175.900 -0.103 0.000 0.984 80 Y CA -0.968 57.063 58.100 -0.116 0.000 1.058 80 Y CB 2.004 40.429 38.460 -0.059 0.000 1.220 80 Y HN 0.367 nan 8.280 nan 0.000 0.455 81 K N 1.023 121.425 120.400 0.004 0.000 2.513 81 K HA 0.628 4.949 4.320 0.001 0.000 0.251 81 K C -1.708 174.887 176.600 -0.007 0.000 0.939 81 K CA -0.521 55.758 56.287 -0.014 0.000 0.793 81 K CB 1.916 34.375 32.500 -0.068 0.000 1.241 81 K HN 0.451 nan 8.250 nan 0.000 0.431 82 V N 3.706 123.626 119.914 0.011 0.000 2.546 82 V HA 0.318 4.439 4.120 0.001 0.000 0.284 82 V C -0.079 176.011 176.094 -0.007 0.000 1.050 82 V CA -0.437 61.870 62.300 0.011 0.000 0.981 82 V CB 1.430 33.267 31.823 0.023 0.000 0.990 82 V HN 0.706 nan 8.190 nan 0.000 0.474 83 Q N 6.253 126.046 119.800 -0.012 0.000 2.462 83 Q HA 0.310 4.651 4.340 0.001 0.000 0.247 83 Q C -1.984 174.014 176.000 -0.005 0.000 1.044 83 Q CA -1.699 54.092 55.803 -0.020 0.000 0.803 83 Q CB 1.769 30.484 28.738 -0.039 0.000 1.190 83 Q HN 0.465 nan 8.270 nan 0.000 0.507 84 P HA -0.203 nan 4.420 nan 0.000 0.219 84 P C -0.255 177.049 177.300 0.006 0.000 1.153 84 P CA 1.274 64.377 63.100 0.005 0.000 0.865 84 P CB 0.258 31.959 31.700 0.002 0.000 0.788 85 S N -3.091 112.609 115.700 -0.000 0.000 2.535 85 S HA 0.400 4.871 4.470 0.001 0.000 0.272 85 S C -3.066 171.529 174.600 -0.008 0.000 1.149 85 S CA -1.712 56.489 58.200 0.000 0.000 0.888 85 S CB 1.280 64.480 63.200 0.001 0.000 1.110 85 S HN -0.240 nan 8.310 nan 0.000 0.463 86 P HA 0.287 nan 4.420 nan 0.000 0.266 86 P C -0.798 176.492 177.300 -0.017 0.000 1.419 86 P CA 0.045 63.136 63.100 -0.016 0.000 1.112 86 P CB -0.104 31.588 31.700 -0.013 0.000 1.438 87 D N 2.364 122.751 120.400 -0.021 0.000 2.525 87 D HA 0.311 4.951 4.640 0.001 0.000 0.229 87 D C 1.109 177.397 176.300 -0.021 0.000 1.202 87 D CA 0.246 54.235 54.000 -0.018 0.000 0.828 87 D CB 0.478 41.269 40.800 -0.015 0.000 1.008 87 D HN 0.505 nan 8.370 nan 0.000 0.493 88 G N 0.363 109.146 108.800 -0.027 0.000 2.576 88 G HA2 -0.180 3.781 3.960 0.001 0.000 0.686 88 G HA3 -0.180 3.781 3.960 0.001 0.000 0.686 88 G C 0.570 175.438 174.900 -0.054 0.000 1.242 88 G CA -0.863 44.219 45.100 -0.029 0.000 0.819 88 G HN 0.132 nan 8.290 nan 0.000 0.655 89 L N 1.285 122.471 121.223 -0.061 0.000 1.971 89 L HA -0.162 4.179 4.340 0.001 0.000 0.215 89 L C 3.458 180.236 176.870 -0.153 0.000 1.072 89 L CA 2.543 57.312 54.840 -0.119 0.000 0.758 89 L CB -0.931 41.046 42.059 -0.136 0.000 0.889 89 L HN 1.080 nan 8.230 nan 0.000 0.433 90 A N -0.318 122.469 122.820 -0.055 0.000 2.054 90 A HA -0.334 3.987 4.320 0.001 0.000 0.223 90 A C 2.253 179.853 177.584 0.027 0.000 1.169 90 A CA 2.197 54.275 52.037 0.068 0.000 0.655 90 A CB -0.763 18.270 19.000 0.055 0.000 0.812 90 A HN 0.622 nan 8.150 nan 0.000 0.462 91 Q N -0.586 119.181 119.800 -0.055 0.000 2.291 91 Q HA -0.046 4.295 4.340 0.001 0.000 0.206 91 Q C 1.973 177.894 176.000 -0.132 0.000 0.976 91 Q CA 1.197 56.966 55.803 -0.057 0.000 0.875 91 Q CB -0.389 28.317 28.738 -0.052 0.000 0.927 91 Q HN 0.635 nan 8.270 nan 0.000 0.450 92 A N 0.178 122.819 122.820 -0.299 0.000 1.978 92 A HA -0.167 4.154 4.320 0.001 0.000 0.220 92 A C 1.543 178.866 177.584 -0.436 0.000 1.170 92 A CA 1.208 52.985 52.037 -0.433 0.000 0.636 92 A CB -0.820 17.788 19.000 -0.653 0.000 0.810 92 A HN 0.553 nan 8.150 nan 0.000 0.448 93 F N -0.507 119.424 119.950 -0.032 0.000 2.367 93 F HA 0.044 4.572 4.527 0.001 0.000 0.298 93 F C 1.996 177.793 175.800 -0.005 0.000 1.094 93 F CA 0.693 58.685 58.000 -0.013 0.000 1.409 93 F CB -0.205 38.764 39.000 -0.051 0.000 1.064 93 F HN 0.138 nan 8.300 nan 0.000 0.528 94 I N -0.152 120.476 120.570 0.097 0.000 2.296 94 I HA -0.199 3.971 4.170 0.001 0.000 0.242 94 I C 2.058 178.193 176.117 0.030 0.000 1.087 94 I CA 0.595 61.931 61.300 0.060 0.000 1.393 94 I CB -0.369 37.651 38.000 0.033 0.000 1.093 94 I HN -0.018 nan 8.210 nan 0.000 0.421 95 I N 1.262 121.825 120.570 -0.012 0.000 2.761 95 I HA -0.164 4.007 4.170 0.001 0.000 0.266 95 I C 1.536 177.650 176.117 -0.004 0.000 1.239 95 I CA 1.255 62.540 61.300 -0.024 0.000 1.451 95 I CB -1.803 36.158 38.000 -0.065 0.000 1.096 95 I HN 0.341 nan 8.210 nan 0.000 0.465 96 G N 0.209 109.031 108.800 0.036 0.000 4.773 96 G HA2 0.122 4.082 3.960 0.001 0.000 0.269 96 G HA3 0.122 4.082 3.960 0.001 0.000 0.269 96 G C 0.991 175.998 174.900 0.178 0.000 0.992 96 G CA -0.057 45.112 45.100 0.114 0.000 0.775 96 G HN 0.338 nan 8.290 nan 0.000 0.471 97 E N 0.595 120.862 120.200 0.111 0.000 2.038 97 E HA -0.202 4.149 4.350 0.001 0.000 0.195 97 E C 1.858 178.482 176.600 0.041 0.000 1.000 97 E CA 1.380 57.828 56.400 0.081 0.000 0.803 97 E CB -0.099 29.633 29.700 0.053 0.000 0.750 97 E HN 0.407 nan 8.360 nan 0.000 0.448 98 E N -0.433 119.794 120.200 0.045 0.000 2.130 98 E HA -0.217 4.134 4.350 0.001 0.000 0.196 98 E C 1.891 178.506 176.600 0.026 0.000 0.998 98 E CA 1.243 57.654 56.400 0.018 0.000 0.806 98 E CB -0.249 29.474 29.700 0.037 0.000 0.738 98 E HN 0.377 nan 8.360 nan 0.000 0.459 99 F N 1.014 120.946 119.950 -0.030 0.000 2.146 99 F HA -0.101 4.427 4.527 0.001 0.000 0.298 99 F C 1.993 177.777 175.800 -0.027 0.000 1.096 99 F CA 1.138 59.119 58.000 -0.032 0.000 1.275 99 F CB -0.221 38.759 39.000 -0.034 0.000 1.008 99 F HN -0.056 nan 8.300 nan 0.000 0.480 100 I N -0.156 120.238 120.570 -0.295 0.000 2.286 100 I HA -0.006 4.165 4.170 0.001 0.000 0.245 100 I C 2.183 178.131 176.117 -0.283 0.000 1.104 100 I CA 0.879 61.981 61.300 -0.330 0.000 1.397 100 I CB -1.208 36.769 38.000 -0.040 0.000 1.072 100 I HN 0.420 nan 8.210 nan 0.000 0.417 101 G N 1.303 109.955 108.800 -0.246 0.000 2.602 101 G HA2 -0.328 3.633 3.960 0.001 0.000 0.310 101 G HA3 -0.328 3.633 3.960 0.001 0.000 0.310 101 G C 0.471 175.125 174.900 -0.409 0.000 1.183 101 G CA 0.529 45.391 45.100 -0.396 0.000 0.979 101 G HN 0.472 nan 8.290 nan 0.000 0.545 102 H N 2.316 121.354 119.070 -0.052 0.000 2.486 102 H HA 0.350 4.906 4.556 0.001 0.000 0.284 102 H C -0.189 175.120 175.328 -0.032 0.000 1.103 102 H CA 0.274 56.302 56.048 -0.033 0.000 1.089 102 H CB 0.120 29.868 29.762 -0.024 0.000 1.603 102 H HN 0.423 nan 8.280 nan 0.000 0.557 103 D N 0.843 121.244 120.400 0.001 0.000 2.268 103 D HA 0.122 4.763 4.640 0.001 0.000 0.249 103 D C 0.017 176.326 176.300 0.014 0.000 1.008 103 D CA -0.476 53.522 54.000 -0.004 0.000 0.939 103 D CB 1.619 42.380 40.800 -0.065 0.000 1.170 103 D HN 0.008 nan 8.370 nan 0.000 0.468 104 D N 0.185 120.609 120.400 0.040 0.000 2.414 104 D HA 0.156 4.797 4.640 0.001 0.000 0.242 104 D C -0.414 175.927 176.300 0.068 0.000 1.129 104 D CA 0.198 54.243 54.000 0.074 0.000 0.885 104 D CB 0.777 41.635 40.800 0.096 0.000 1.198 104 D HN 0.131 nan 8.370 nan 0.000 0.437 105 C N 2.039 121.401 119.300 0.104 0.000 2.609 105 C HA 0.785 5.246 4.460 0.001 0.000 0.313 105 C C -0.285 174.768 174.990 0.105 0.000 1.175 105 C CA -0.388 58.703 59.018 0.121 0.000 1.434 105 C CB 0.344 28.207 27.740 0.204 0.000 2.005 105 C HN 0.667 nan 8.230 nan 0.000 0.471 106 A N 4.187 126.964 122.820 -0.071 0.000 2.282 106 A HA 0.862 5.183 4.320 0.001 0.000 0.319 106 A C -1.061 176.491 177.584 -0.052 0.000 1.121 106 A CA -0.467 51.332 52.037 -0.397 0.000 0.836 106 A CB 1.032 19.323 19.000 -1.181 0.000 1.146 106 A HN 1.262 nan 8.150 nan 0.000 0.494 107 L N 1.389 122.632 121.223 0.033 0.000 2.388 107 L HA 0.853 5.194 4.340 0.001 0.000 0.264 107 L C -1.227 175.741 176.870 0.162 0.000 0.998 107 L CA -0.595 54.347 54.840 0.171 0.000 0.817 107 L CB 2.118 44.414 42.059 0.395 0.000 1.338 107 L HN 0.850 nan 8.230 nan 0.000 0.414 108 V N 5.152 125.109 119.914 0.073 0.000 2.891 108 V HA 0.478 4.599 4.120 0.001 0.000 0.304 108 V C -0.829 175.280 176.094 0.025 0.000 1.171 108 V CA -0.623 61.700 62.300 0.039 0.000 0.943 108 V CB 2.160 33.919 31.823 -0.105 0.000 1.037 108 V HN 0.829 nan 8.190 nan 0.000 0.427 109 L N 5.027 126.293 121.223 0.070 0.000 2.467 109 L HA 0.374 4.715 4.340 0.001 0.000 0.270 109 L C 1.788 178.664 176.870 0.011 0.000 1.205 109 L CA 0.688 55.561 54.840 0.055 0.000 0.828 109 L CB 0.489 42.622 42.059 0.123 0.000 1.101 109 L HN 0.826 nan 8.230 nan 0.000 0.479 110 G N 0.246 109.047 108.800 0.001 0.000 2.848 110 G HA2 -0.120 3.841 3.960 0.001 0.000 0.208 110 G HA3 -0.120 3.841 3.960 0.001 0.000 0.208 110 G C 0.523 175.470 174.900 0.078 0.000 1.152 110 G CA 0.328 45.438 45.100 0.016 0.000 0.789 110 G HN 0.859 nan 8.290 nan 0.000 0.531 111 D N -1.067 119.377 120.400 0.074 0.000 2.501 111 D HA 0.007 4.647 4.640 0.001 0.000 0.224 111 D C 0.200 176.554 176.300 0.091 0.000 1.202 111 D CA -0.694 53.355 54.000 0.082 0.000 0.829 111 D CB -0.599 40.243 40.800 0.070 0.000 1.023 111 D HN 0.131 nan 8.370 nan 0.000 0.499 112 N N 1.677 120.417 118.700 0.066 0.000 2.439 112 N HA 0.148 4.889 4.740 0.001 0.000 0.243 112 N C -0.773 174.714 175.510 -0.038 0.000 1.088 112 N CA -0.246 52.826 53.050 0.036 0.000 0.940 112 N CB 0.524 38.897 38.487 -0.190 0.000 1.180 112 N HN 0.124 nan 8.380 nan 0.000 0.505 113 I N 4.876 125.519 120.570 0.120 0.000 2.330 113 I HA 0.321 4.492 4.170 0.001 0.000 0.289 113 I C -0.188 176.182 176.117 0.422 0.000 1.001 113 I CA -0.530 60.861 61.300 0.152 0.000 1.193 113 I CB 0.733 38.717 38.000 -0.028 0.000 1.345 113 I HN 0.236 nan 8.210 nan 0.000 0.461 114 F N 5.362 125.417 119.950 0.174 0.000 2.507 114 F HA 0.526 5.053 4.527 0.001 0.000 0.327 114 F C -0.677 175.291 175.800 0.281 0.000 1.068 114 F CA -1.142 56.940 58.000 0.137 0.000 0.965 114 F CB 2.448 41.436 39.000 -0.020 0.000 1.192 114 F HN 0.367 nan 8.300 nan 0.000 0.476 115 Y N 1.254 121.756 120.300 0.336 0.000 2.442 115 Y HA 0.630 5.181 4.550 0.001 0.000 0.330 115 Y C -0.797 175.305 175.900 0.337 0.000 1.100 115 Y CA -0.525 57.779 58.100 0.339 0.000 1.034 115 Y CB 1.853 40.560 38.460 0.412 0.000 1.285 115 Y HN 0.734 nan 8.280 nan 0.000 0.440 116 G N 3.957 112.402 108.800 -0.590 0.000 2.313 116 G HA2 0.070 4.030 3.960 0.001 0.000 0.296 116 G HA3 0.070 4.030 3.960 0.001 0.000 0.296 116 G C -1.121 173.657 174.900 -0.203 0.000 1.356 116 G CA -0.348 44.538 45.100 -0.357 0.000 0.833 116 G HN 0.916 nan 8.290 nan 0.000 0.552 117 H N -0.416 118.451 119.070 -0.338 0.000 3.289 117 H HA 0.005 4.562 4.556 0.001 0.000 0.305 117 H C 0.308 175.653 175.328 0.028 0.000 0.993 117 H CA 1.066 57.016 56.048 -0.165 0.000 1.066 117 H CB 0.255 29.892 29.762 -0.207 0.000 1.665 117 H HN 0.290 nan 8.280 nan 0.000 0.933 118 D N 1.740 121.958 120.400 -0.303 0.000 2.911 118 D HA -0.037 4.604 4.640 0.001 0.000 0.233 118 D C 1.468 177.788 176.300 0.034 0.000 1.134 118 D CA 0.111 53.961 54.000 -0.250 0.000 1.011 118 D CB 0.005 40.641 40.800 -0.273 0.000 1.174 118 D HN 0.268 nan 8.370 nan 0.000 0.440 119 L N 1.857 123.128 121.223 0.081 0.000 2.012 119 L HA -0.099 4.242 4.340 0.001 0.000 0.210 119 L C -0.850 176.008 176.870 -0.020 0.000 1.073 119 L CA 2.123 56.975 54.840 0.021 0.000 0.748 119 L CB -1.087 41.001 42.059 0.048 0.000 0.891 119 L HN 0.111 nan 8.230 nan 0.000 0.431 120 P HA -0.161 nan 4.420 nan 0.000 0.214 120 P C 1.529 178.814 177.300 -0.025 0.000 1.162 120 P CA 1.410 64.505 63.100 -0.009 0.000 0.879 120 P CB 0.048 31.743 31.700 -0.008 0.000 0.786 121 K N -0.379 119.996 120.400 -0.041 0.000 2.059 121 K HA -0.159 4.162 4.320 0.001 0.000 0.212 121 K C 2.024 178.604 176.600 -0.033 0.000 1.050 121 K CA 1.246 57.508 56.287 -0.043 0.000 0.927 121 K CB -1.256 31.209 32.500 -0.058 0.000 0.714 121 K HN 0.043 nan 8.250 nan 0.000 0.447 122 L N -0.002 121.210 121.223 -0.019 0.000 2.127 122 L HA -0.203 4.138 4.340 0.001 0.000 0.211 122 L C 1.812 178.719 176.870 0.062 0.000 1.089 122 L CA 1.445 56.284 54.840 -0.002 0.000 0.757 122 L CB -0.032 41.962 42.059 -0.108 0.000 0.899 122 L HN 0.363 nan 8.230 nan 0.000 0.434 123 M N -1.815 117.788 119.600 0.005 0.000 2.465 123 M HA -0.065 4.416 4.480 0.001 0.000 0.249 123 M C 1.736 177.929 176.300 -0.179 0.000 1.130 123 M CA 0.306 55.574 55.300 -0.054 0.000 1.067 123 M CB 0.045 32.612 32.600 -0.055 0.000 1.394 123 M HN 0.177 nan 8.290 nan 0.000 0.483 124 E N 1.667 121.808 120.200 -0.100 0.000 2.070 124 E HA -0.238 4.112 4.350 0.001 0.000 0.197 124 E C 2.010 178.534 176.600 -0.127 0.000 1.004 124 E CA 1.817 58.162 56.400 -0.092 0.000 0.805 124 E CB 0.098 29.763 29.700 -0.057 0.000 0.744 124 E HN 0.517 nan 8.360 nan 0.000 0.451 125 A N 0.920 123.653 122.820 -0.144 0.000 1.898 125 A HA -0.073 4.248 4.320 0.001 0.000 0.216 125 A C 2.359 179.816 177.584 -0.212 0.000 1.181 125 A CA 1.747 53.694 52.037 -0.151 0.000 0.620 125 A CB -0.702 18.209 19.000 -0.148 0.000 0.819 125 A HN 0.417 nan 8.150 nan 0.000 0.442 126 A N -0.447 122.165 122.820 -0.347 0.000 1.877 126 A HA -0.038 4.283 4.320 0.001 0.000 0.216 126 A C 2.173 179.495 177.584 -0.435 0.000 1.186 126 A CA 1.858 53.584 52.037 -0.518 0.000 0.620 126 A CB -0.989 17.443 19.000 -0.946 0.000 0.822 126 A HN 0.445 nan 8.150 nan 0.000 0.443 127 V N 1.008 120.672 119.914 -0.417 0.000 2.594 127 V HA -0.174 3.947 4.120 0.001 0.000 0.253 127 V C 1.331 177.429 176.094 0.006 0.000 1.069 127 V CA 1.814 64.080 62.300 -0.057 0.000 1.082 127 V CB -0.762 31.078 31.823 0.028 0.000 0.680 127 V HN 0.578 nan 8.190 nan 0.000 0.469 128 N N -0.045 118.627 118.700 -0.046 0.000 2.235 128 N HA 0.080 4.820 4.740 0.001 0.000 0.209 128 N C 0.520 176.018 175.510 -0.020 0.000 1.122 128 N CA -0.015 53.024 53.050 -0.018 0.000 0.845 128 N CB 0.455 38.927 38.487 -0.025 0.000 1.004 128 N HN 0.448 nan 8.380 nan 0.000 0.499 129 K N 1.883 122.266 120.400 -0.030 0.000 2.316 129 K HA 0.050 4.371 4.320 0.001 0.000 0.289 129 K C 0.893 177.502 176.600 0.014 0.000 1.070 129 K CA -0.197 56.077 56.287 -0.022 0.000 0.928 129 K CB 0.848 33.320 32.500 -0.048 0.000 1.039 129 K HN -0.097 nan 8.250 nan 0.000 0.480 130 E N 1.129 121.338 120.200 0.016 0.000 2.049 130 E HA -0.160 4.191 4.350 0.001 0.000 0.198 130 E C 0.753 177.381 176.600 0.047 0.000 1.007 130 E CA 1.215 57.632 56.400 0.028 0.000 0.809 130 E CB 0.015 29.727 29.700 0.019 0.000 0.749 130 E HN 0.686 nan 8.360 nan 0.000 0.450 131 S N -1.882 113.850 115.700 0.053 0.000 2.704 131 S HA 0.653 5.124 4.470 0.001 0.000 0.296 131 S C 0.329 174.997 174.600 0.113 0.000 1.138 131 S CA 0.087 58.340 58.200 0.087 0.000 0.875 131 S CB 2.397 65.639 63.200 0.070 0.000 1.151 131 S HN 0.455 nan 8.310 nan 0.000 0.500 132 G N 0.446 109.377 108.800 0.219 0.000 2.587 132 G HA2 0.457 4.418 3.960 0.001 0.000 0.212 132 G HA3 0.457 4.418 3.960 0.001 0.000 0.212 132 G C -0.261 174.668 174.900 0.048 0.000 1.327 132 G CA -0.227 45.038 45.100 0.274 0.000 0.898 132 G HN 2.149 nan 8.290 nan 0.000 0.551 133 A N -1.958 120.757 122.820 -0.174 0.000 2.587 133 A HA 0.976 5.297 4.320 0.001 0.000 0.293 133 A C -0.355 177.073 177.584 -0.260 0.000 1.087 133 A CA 0.644 52.425 52.037 -0.427 0.000 0.692 133 A CB 1.818 20.209 19.000 -1.016 0.000 1.291 133 A HN 1.805 nan 8.150 nan 0.000 0.407 134 T N 0.903 115.294 114.554 -0.271 0.000 2.921 134 T HA 0.635 4.986 4.350 0.001 0.000 0.297 134 T C -0.457 174.089 174.700 -0.256 0.000 1.013 134 T CA -0.270 61.656 62.100 -0.290 0.000 0.990 134 T CB 1.235 69.872 68.868 -0.386 0.000 1.023 134 T HN 1.619 nan 8.240 nan 0.000 0.447 135 V N -0.069 119.664 119.914 -0.301 0.000 3.046 135 V HA 0.881 5.002 4.120 0.001 0.000 0.316 135 V C -1.443 174.401 176.094 -0.417 0.000 1.104 135 V CA -1.238 60.956 62.300 -0.176 0.000 1.006 135 V CB 1.616 33.438 31.823 -0.002 0.000 1.058 135 V HN 0.697 nan 8.190 nan 0.000 0.440 136 F N 1.248 121.076 119.950 -0.202 0.000 2.467 136 F HA 0.844 5.372 4.527 0.001 0.000 0.336 136 F C 0.602 176.321 175.800 -0.135 0.000 1.123 136 F CA -0.482 57.415 58.000 -0.172 0.000 0.964 136 F CB 1.763 40.640 39.000 -0.204 0.000 1.136 136 F HN 0.869 nan 8.300 nan 0.000 0.447 137 A N 3.578 126.449 122.820 0.085 0.000 2.301 137 A HA 0.661 4.982 4.320 0.001 0.000 0.312 137 A C -1.903 175.884 177.584 0.339 0.000 1.182 137 A CA -0.485 51.668 52.037 0.193 0.000 0.826 137 A CB 0.476 19.617 19.000 0.235 0.000 1.134 137 A HN 0.700 nan 8.150 nan 0.000 0.501 138 Y N 1.839 122.260 120.300 0.202 0.000 2.442 138 Y HA 0.347 4.898 4.550 0.001 0.000 0.344 138 Y C -0.070 175.964 175.900 0.224 0.000 0.976 138 Y CA -0.761 57.478 58.100 0.232 0.000 1.040 138 Y CB 1.367 39.904 38.460 0.128 0.000 1.228 138 Y HN 0.788 nan 8.280 nan 0.000 0.451 139 H N 5.683 124.482 119.070 -0.453 0.000 2.819 139 H HA 0.488 5.045 4.556 0.001 0.000 0.303 139 H C -0.877 174.220 175.328 -0.385 0.000 1.058 139 H CA 0.423 56.093 56.048 -0.631 0.000 1.471 139 H CB 0.378 29.677 29.762 -0.772 0.000 1.480 139 H HN 0.604 nan 8.280 nan 0.000 0.517 140 V N 2.644 122.416 119.914 -0.237 0.000 3.001 140 V HA 0.274 4.394 4.120 0.001 0.000 0.314 140 V C 0.854 176.920 176.094 -0.046 0.000 1.099 140 V CA -0.983 61.302 62.300 -0.025 0.000 0.989 140 V CB 2.016 33.839 31.823 -0.000 0.000 1.040 140 V HN 0.716 nan 8.190 nan 0.000 0.434 141 N N 1.262 119.988 118.700 0.043 0.000 2.300 141 N HA -0.065 4.676 4.740 0.001 0.000 0.179 141 N C 0.517 176.056 175.510 0.048 0.000 1.016 141 N CA 1.313 54.392 53.050 0.048 0.000 0.876 141 N CB 0.029 38.548 38.487 0.053 0.000 0.979 141 N HN 0.976 nan 8.380 nan 0.000 0.432 142 D N -1.222 119.234 120.400 0.092 0.000 2.683 142 D HA 0.247 4.888 4.640 0.001 0.000 0.309 142 D C -2.154 174.271 176.300 0.209 0.000 1.238 142 D CA -1.906 52.168 54.000 0.122 0.000 0.936 142 D CB 0.920 41.790 40.800 0.117 0.000 1.001 142 D HN 0.087 nan 8.370 nan 0.000 0.505 143 P HA -0.235 nan 4.420 nan 0.000 0.216 143 P C 1.074 178.500 177.300 0.211 0.000 1.157 143 P CA 1.791 65.004 63.100 0.188 0.000 0.880 143 P CB 0.243 31.984 31.700 0.069 0.000 0.791 144 E N -0.441 119.825 120.200 0.111 0.000 2.233 144 E HA -0.211 4.139 4.350 0.001 0.000 0.199 144 E C 1.870 178.480 176.600 0.017 0.000 1.004 144 E CA 1.105 57.542 56.400 0.061 0.000 0.819 144 E CB -1.046 28.672 29.700 0.029 0.000 0.738 144 E HN 0.275 nan 8.360 nan 0.000 0.478 145 R N -0.528 119.959 120.500 -0.022 0.000 2.189 145 R HA -0.007 4.333 4.340 0.001 0.000 0.223 145 R C 0.158 176.108 176.300 -0.584 0.000 1.092 145 R CA 0.846 56.746 56.100 -0.333 0.000 0.989 145 R CB 0.041 30.036 30.300 -0.509 0.000 0.876 145 R HN 0.277 nan 8.270 nan 0.000 0.457 146 Y N -1.539 118.830 120.300 0.116 0.000 2.876 146 Y HA 0.494 5.045 4.550 0.001 0.000 0.318 146 Y C 0.851 176.841 175.900 0.150 0.000 1.275 146 Y CA -1.351 56.855 58.100 0.175 0.000 1.144 146 Y CB 0.201 38.830 38.460 0.282 0.000 1.376 146 Y HN -0.199 nan 8.280 nan 0.000 0.589 147 G N 0.529 109.549 108.800 0.367 0.000 2.333 147 G HA2 0.496 4.457 3.960 0.001 0.000 0.290 147 G HA3 0.496 4.457 3.960 0.001 0.000 0.290 147 G C -1.230 173.805 174.900 0.226 0.000 1.150 147 G CA -0.308 44.937 45.100 0.242 0.000 0.895 147 G HN 0.327 nan 8.290 nan 0.000 0.444 148 V N 2.648 122.655 119.914 0.155 0.000 2.539 148 V HA 0.438 4.559 4.120 0.001 0.000 0.292 148 V C 0.280 176.395 176.094 0.035 0.000 1.045 148 V CA -0.765 61.604 62.300 0.116 0.000 0.945 148 V CB 1.679 33.556 31.823 0.091 0.000 0.993 148 V HN 0.578 nan 8.190 nan 0.000 0.464 149 V N 4.682 124.580 119.914 -0.026 0.000 2.334 149 V HA 0.488 4.608 4.120 0.001 0.000 0.281 149 V C 0.042 175.845 176.094 -0.484 0.000 1.016 149 V CA -0.302 61.855 62.300 -0.238 0.000 0.832 149 V CB 1.215 32.866 31.823 -0.287 0.000 0.999 149 V HN 1.039 nan 8.190 nan 0.000 0.439 150 E N 5.299 125.262 120.200 -0.394 0.000 2.373 150 E HA 0.386 4.737 4.350 0.001 0.000 0.263 150 E C -1.525 174.719 176.600 -0.593 0.000 1.073 150 E CA -0.396 55.807 56.400 -0.327 0.000 0.894 150 E CB 0.868 30.490 29.700 -0.131 0.000 1.008 150 E HN 0.708 nan 8.360 nan 0.000 0.420 151 F N 2.618 122.588 119.950 0.033 0.000 2.547 151 F HA 0.154 4.682 4.527 0.001 0.000 0.316 151 F C 0.465 176.274 175.800 0.015 0.000 1.121 151 F CA -0.992 57.013 58.000 0.008 0.000 0.911 151 F CB 1.386 40.379 39.000 -0.011 0.000 1.179 151 F HN 0.536 nan 8.300 nan 0.000 0.443 152 D N 1.280 121.793 120.400 0.188 0.000 2.045 152 D HA 0.029 4.670 4.640 0.001 0.000 0.280 152 D C 0.839 177.203 176.300 0.107 0.000 1.117 152 D CA 0.591 54.658 54.000 0.112 0.000 1.001 152 D CB 0.202 41.047 40.800 0.074 0.000 1.159 152 D HN 0.454 nan 8.370 nan 0.000 0.477 153 Q N -1.093 118.748 119.800 0.068 0.000 2.390 153 Q HA 0.396 4.737 4.340 0.001 0.000 0.216 153 Q C 1.949 177.967 176.000 0.030 0.000 0.916 153 Q CA 1.139 56.971 55.803 0.047 0.000 0.911 153 Q CB -0.481 28.278 28.738 0.034 0.000 1.035 153 Q HN 0.485 nan 8.270 nan 0.000 0.541 154 A N 0.154 122.992 122.820 0.031 0.000 1.834 154 A HA 0.163 4.484 4.320 0.001 0.000 0.216 154 A C 1.698 179.280 177.584 -0.004 0.000 1.203 154 A CA 2.348 54.393 52.037 0.014 0.000 0.621 154 A CB -0.912 18.099 19.000 0.019 0.000 0.841 154 A HN 0.464 nan 8.150 nan 0.000 0.446 155 G N -3.117 105.691 108.800 0.013 0.000 4.366 155 G HA2 0.104 4.065 3.960 0.001 0.000 0.194 155 G HA3 0.104 4.065 3.960 0.001 0.000 0.194 155 G C 0.729 175.641 174.900 0.020 0.000 1.275 155 G CA 0.676 45.746 45.100 -0.050 0.000 0.847 155 G HN 1.278 nan 8.290 nan 0.000 0.299 156 T N 0.737 115.327 114.554 0.060 0.000 2.701 156 T HA 0.420 4.771 4.350 0.001 0.000 0.354 156 T C 0.748 175.644 174.700 0.326 0.000 1.085 156 T CA 0.690 62.867 62.100 0.127 0.000 1.094 156 T CB 0.831 69.737 68.868 0.063 0.000 1.010 156 T HN 1.641 nan 8.240 nan 0.000 0.548 157 A N 0.908 123.889 122.820 0.268 0.000 2.363 157 A HA 0.545 4.866 4.320 0.001 0.000 0.270 157 A C 1.195 178.768 177.584 -0.018 0.000 1.121 157 A CA -0.352 51.716 52.037 0.052 0.000 0.800 157 A CB 0.325 19.295 19.000 -0.050 0.000 1.052 157 A HN 1.677 nan 8.150 nan 0.000 0.493 158 V N 0.007 119.867 119.914 -0.090 0.000 3.432 158 V HA 0.479 4.600 4.120 0.001 0.000 0.298 158 V C 0.289 176.349 176.094 -0.057 0.000 1.464 158 V CA 0.781 63.056 62.300 -0.041 0.000 1.046 158 V CB -1.447 30.372 31.823 -0.006 0.000 0.887 158 V HN 1.543 nan 8.190 nan 0.000 0.441 159 S N -0.516 115.121 115.700 -0.105 0.000 2.656 159 S HA 0.709 5.180 4.470 0.001 0.000 0.265 159 S C -1.761 172.787 174.600 -0.087 0.000 1.132 159 S CA -0.621 57.537 58.200 -0.069 0.000 0.819 159 S CB 2.111 65.281 63.200 -0.050 0.000 1.119 159 S HN 0.524 nan 8.310 nan 0.000 0.476 160 L N 0.727 121.931 121.223 -0.033 0.000 2.614 160 L HA 0.547 4.888 4.340 0.001 0.000 0.264 160 L C -1.661 175.223 176.870 0.023 0.000 0.940 160 L CA -0.206 54.630 54.840 -0.006 0.000 0.903 160 L CB 1.721 43.798 42.059 0.031 0.000 1.306 160 L HN 0.945 nan 8.230 nan 0.000 0.410 161 E N 2.945 123.163 120.200 0.031 0.000 2.210 161 E HA 0.262 4.613 4.350 0.001 0.000 0.266 161 E C -1.304 175.337 176.600 0.069 0.000 0.883 161 E CA -0.834 55.592 56.400 0.043 0.000 0.761 161 E CB 2.881 32.599 29.700 0.031 0.000 1.156 161 E HN 0.343 nan 8.360 nan 0.000 0.412 162 E N 3.040 123.281 120.200 0.069 0.000 2.180 162 E HA 0.033 4.384 4.350 0.001 0.000 0.283 162 E C -0.826 175.812 176.600 0.064 0.000 1.061 162 E CA -0.171 56.278 56.400 0.082 0.000 0.861 162 E CB 0.174 29.917 29.700 0.072 0.000 1.056 162 E HN 0.348 nan 8.360 nan 0.000 0.407 163 K N 3.896 124.341 120.400 0.075 0.000 3.490 163 K HA -0.156 4.165 4.320 0.001 0.000 0.273 163 K C -2.135 174.488 176.600 0.037 0.000 0.916 163 K CA 0.586 56.901 56.287 0.047 0.000 0.718 163 K CB -1.391 31.117 32.500 0.014 0.000 1.477 163 K HN 0.554 nan 8.250 nan 0.000 0.452 164 P HA -0.031 nan 4.420 nan 0.000 0.271 164 P C 0.899 178.217 177.300 0.029 0.000 1.218 164 P CA -0.081 63.041 63.100 0.035 0.000 0.780 164 P CB 0.731 32.454 31.700 0.038 0.000 0.901 165 L N 0.804 122.040 121.223 0.022 0.000 2.291 165 L HA -0.067 4.274 4.340 0.001 0.000 0.214 165 L C 1.239 178.121 176.870 0.021 0.000 1.120 165 L CA 1.362 56.213 54.840 0.018 0.000 0.799 165 L CB -0.288 41.780 42.059 0.014 0.000 0.925 165 L HN 0.455 nan 8.230 nan 0.000 0.446 166 Q N -0.149 119.666 119.800 0.024 0.000 3.429 166 Q HA 0.279 4.620 4.340 0.001 0.000 0.237 166 Q C -2.319 173.699 176.000 0.030 0.000 0.932 166 Q CA -1.633 54.185 55.803 0.025 0.000 0.731 166 Q CB 1.297 30.048 28.738 0.022 0.000 1.383 166 Q HN 0.005 nan 8.270 nan 0.000 0.446 167 P HA -0.117 nan 4.420 nan 0.000 0.261 167 P C 0.518 177.842 177.300 0.040 0.000 1.165 167 P CA 0.347 63.472 63.100 0.041 0.000 0.759 167 P CB 0.777 32.505 31.700 0.046 0.000 0.772 168 K N 0.747 121.171 120.400 0.040 0.000 2.366 168 K HA 0.049 4.370 4.320 0.001 0.000 0.198 168 K C 0.926 177.573 176.600 0.077 0.000 1.044 168 K CA 0.812 57.126 56.287 0.046 0.000 0.973 168 K CB 0.096 32.611 32.500 0.026 0.000 0.767 168 K HN 0.605 nan 8.250 nan 0.000 0.475 169 S N -0.601 115.151 115.700 0.086 0.000 2.596 169 S HA 0.287 4.757 4.470 0.001 0.000 0.270 169 S C -0.217 174.420 174.600 0.061 0.000 1.155 169 S CA -0.911 57.379 58.200 0.150 0.000 0.827 169 S CB 1.289 64.673 63.200 0.306 0.000 1.130 169 S HN -0.039 nan 8.310 nan 0.000 0.467 170 N N -0.004 118.656 118.700 -0.067 0.000 2.398 170 N HA 0.128 4.869 4.740 0.001 0.000 0.188 170 N C -0.929 174.291 175.510 -0.484 0.000 1.122 170 N CA 0.366 53.177 53.050 -0.399 0.000 0.866 170 N CB -0.116 37.847 38.487 -0.873 0.000 0.970 170 N HN 0.578 nan 8.380 nan 0.000 0.462 171 Y N 1.040 121.314 120.300 -0.043 0.000 2.365 171 Y HA 0.387 4.938 4.550 0.002 0.000 0.340 171 Y C 0.694 176.649 175.900 0.093 0.000 1.016 171 Y CA -0.768 57.371 58.100 0.065 0.000 1.196 171 Y CB 0.826 39.445 38.460 0.266 0.000 1.167 171 Y HN -0.097 nan 8.280 nan 0.000 0.509 172 A N 2.895 125.857 122.820 0.236 0.000 2.306 172 A HA 0.680 5.001 4.320 0.001 0.000 0.330 172 A C -0.820 176.870 177.584 0.178 0.000 1.146 172 A CA -0.787 51.388 52.037 0.230 0.000 0.827 172 A CB 0.675 19.780 19.000 0.175 0.000 1.178 172 A HN 0.532 nan 8.150 nan 0.000 0.490 173 V N 2.886 122.913 119.914 0.188 0.000 2.427 173 V HA 0.264 4.384 4.120 0.001 0.000 0.268 173 V C 1.249 177.311 176.094 -0.053 0.000 1.046 173 V CA 0.264 62.622 62.300 0.096 0.000 0.970 173 V CB 0.202 32.152 31.823 0.212 0.000 1.001 173 V HN 1.134 nan 8.190 nan 0.000 0.476 174 T N 2.426 116.743 114.554 -0.395 0.000 2.689 174 T HA 0.233 4.583 4.350 0.001 0.000 0.308 174 T C 1.256 175.646 174.700 -0.516 0.000 1.021 174 T CA 0.139 61.712 62.100 -0.879 0.000 0.973 174 T CB 0.802 69.146 68.868 -0.873 0.000 1.113 174 T HN 0.740 nan 8.240 nan 0.000 0.522 175 G N -0.517 108.025 108.800 -0.430 0.000 3.383 175 G HA2 0.399 4.360 3.960 0.001 0.000 0.251 175 G HA3 0.399 4.360 3.960 0.001 0.000 0.251 175 G C -0.212 174.451 174.900 -0.394 0.000 1.203 175 G CA -0.296 44.705 45.100 -0.165 0.000 0.852 175 G HN 0.636 nan 8.290 nan 0.000 0.531 176 L N 0.573 121.350 121.223 -0.743 0.000 2.325 176 L HA 0.809 5.150 4.340 0.001 0.000 0.281 176 L C -1.595 174.952 176.870 -0.537 0.000 1.004 176 L CA -1.318 53.205 54.840 -0.528 0.000 0.823 176 L CB 0.945 42.640 42.059 -0.606 0.000 1.236 176 L HN -0.037 nan 8.230 nan 0.000 0.415 177 F N 4.600 124.573 119.950 0.038 0.000 2.588 177 F HA 0.635 5.162 4.527 0.001 0.000 0.314 177 F C -0.860 174.787 175.800 -0.255 0.000 1.069 177 F CA -0.607 57.374 58.000 -0.031 0.000 0.931 177 F CB 1.830 40.791 39.000 -0.064 0.000 1.260 177 F HN 0.161 nan 8.300 nan 0.000 0.465 178 F N 1.694 121.418 119.950 -0.377 0.000 2.539 178 F HA 0.577 5.105 4.527 0.001 0.000 0.328 178 F C -1.062 174.326 175.800 -0.687 0.000 1.148 178 F CA -1.160 56.635 58.000 -0.343 0.000 0.940 178 F CB 1.303 40.228 39.000 -0.125 0.000 1.194 178 F HN 0.312 nan 8.300 nan 0.000 0.438 179 Y N 0.568 120.892 120.300 0.039 0.000 2.602 179 Y HA 0.461 5.012 4.550 0.001 0.000 0.342 179 Y C -0.233 175.663 175.900 -0.007 0.000 1.029 179 Y CA -1.378 56.646 58.100 -0.126 0.000 1.080 179 Y CB 1.401 39.699 38.460 -0.270 0.000 1.284 179 Y HN 0.543 nan 8.280 nan 0.000 0.485 180 D N -1.401 119.131 120.400 0.220 0.000 2.466 180 D HA 0.086 4.727 4.640 0.001 0.000 0.262 180 D C 0.528 176.912 176.300 0.139 0.000 1.177 180 D CA -0.660 53.441 54.000 0.168 0.000 1.035 180 D CB 0.337 41.242 40.800 0.174 0.000 1.105 180 D HN 0.625 nan 8.370 nan 0.000 0.551 181 N N -0.912 117.846 118.700 0.097 0.000 2.334 181 N HA -0.240 4.501 4.740 0.001 0.000 0.187 181 N C 1.273 176.812 175.510 0.047 0.000 1.016 181 N CA 1.086 54.178 53.050 0.070 0.000 0.879 181 N CB -0.013 38.525 38.487 0.085 0.000 0.965 181 N HN 0.473 nan 8.380 nan 0.000 0.438 182 S N -0.434 115.299 115.700 0.055 0.000 2.555 182 S HA -0.045 4.426 4.470 0.001 0.000 0.230 182 S C 1.867 176.430 174.600 -0.062 0.000 0.978 182 S CA 0.447 58.643 58.200 -0.006 0.000 0.934 182 S CB -0.064 63.114 63.200 -0.037 0.000 0.766 182 S HN 0.203 nan 8.310 nan 0.000 0.533 183 V N 1.483 121.361 119.914 -0.060 0.000 2.358 183 V HA -0.119 4.002 4.120 0.001 0.000 0.246 183 V C 2.319 178.264 176.094 -0.248 0.000 1.047 183 V CA 1.873 64.008 62.300 -0.274 0.000 1.035 183 V CB -0.537 30.861 31.823 -0.708 0.000 0.658 183 V HN 0.496 nan 8.190 nan 0.000 0.452 184 V N 0.282 120.122 119.914 -0.125 0.000 2.250 184 V HA -0.323 3.798 4.120 0.001 0.000 0.250 184 V C 2.544 178.626 176.094 -0.020 0.000 1.060 184 V CA 2.660 64.953 62.300 -0.013 0.000 1.030 184 V CB -0.983 30.858 31.823 0.030 0.000 0.643 184 V HN 0.689 nan 8.190 nan 0.000 0.445 185 E N -0.257 119.922 120.200 -0.035 0.000 2.085 185 E HA -0.233 4.118 4.350 0.001 0.000 0.194 185 E C 2.145 178.711 176.600 -0.056 0.000 0.994 185 E CA 1.765 58.144 56.400 -0.036 0.000 0.801 185 E CB -0.356 29.320 29.700 -0.039 0.000 0.743 185 E HN 0.529 nan 8.360 nan 0.000 0.453 186 M N -0.361 119.181 119.600 -0.097 0.000 2.073 186 M HA -0.246 4.235 4.480 0.001 0.000 0.258 186 M C 2.282 178.539 176.300 -0.072 0.000 1.070 186 M CA 1.996 57.229 55.300 -0.112 0.000 1.103 186 M CB -0.385 32.109 32.600 -0.177 0.000 1.321 186 M HN 0.276 nan 8.290 nan 0.000 0.405 187 A N 0.418 123.202 122.820 -0.060 0.000 1.883 187 A HA -0.226 4.094 4.320 0.001 0.000 0.217 187 A C 2.008 179.595 177.584 0.007 0.000 1.186 187 A CA 2.075 54.114 52.037 0.003 0.000 0.624 187 A CB -0.683 18.376 19.000 0.098 0.000 0.822 187 A HN 0.512 nan 8.150 nan 0.000 0.444 188 K N -0.377 120.026 120.400 0.005 0.000 2.209 188 K HA -0.058 4.263 4.320 0.001 0.000 0.204 188 K C 0.862 177.458 176.600 -0.007 0.000 1.048 188 K CA 1.160 57.449 56.287 0.004 0.000 0.940 188 K CB -0.126 32.378 32.500 0.007 0.000 0.729 188 K HN 0.389 nan 8.250 nan 0.000 0.451 189 N N 0.550 119.239 118.700 -0.018 0.000 2.280 189 N HA 0.023 4.764 4.740 0.001 0.000 0.192 189 N C -0.203 175.295 175.510 -0.021 0.000 1.109 189 N CA 0.007 53.044 53.050 -0.021 0.000 0.855 189 N CB 0.301 38.769 38.487 -0.031 0.000 0.974 189 N HN 0.035 nan 8.380 nan 0.000 0.482 190 L N 1.512 122.723 121.223 -0.019 0.000 2.397 190 L HA 0.170 4.511 4.340 0.001 0.000 0.271 190 L C 0.336 177.200 176.870 -0.009 0.000 1.148 190 L CA 0.309 55.140 54.840 -0.016 0.000 0.825 190 L CB 0.596 42.646 42.059 -0.015 0.000 1.117 190 L HN -0.199 nan 8.230 nan 0.000 0.456 191 K N 5.444 125.839 120.400 -0.008 0.000 2.156 191 K HA 0.502 4.823 4.320 0.001 0.000 0.254 191 K C -2.278 174.321 176.600 -0.003 0.000 0.950 191 K CA -1.714 54.570 56.287 -0.005 0.000 0.849 191 K CB 1.207 33.704 32.500 -0.005 0.000 1.100 191 K HN 0.474 nan 8.250 nan 0.000 0.434 192 P HA -0.032 nan 4.420 nan 0.000 0.271 192 P C -0.591 176.710 177.300 0.000 0.000 1.233 192 P CA -0.180 62.919 63.100 -0.001 0.000 0.789 192 P CB 0.869 32.567 31.700 -0.002 0.000 0.951 193 S N -0.197 115.504 115.700 0.002 0.000 2.768 193 S HA 0.560 5.031 4.470 0.001 0.000 0.300 193 S C 1.526 176.127 174.600 0.002 0.000 1.122 193 S CA -0.142 58.060 58.200 0.004 0.000 0.995 193 S CB 0.566 63.770 63.200 0.007 0.000 1.195 193 S HN 0.522 nan 8.310 nan 0.000 0.547 194 A N 1.733 124.554 122.820 0.003 0.000 1.894 194 A HA -0.258 4.062 4.320 0.001 0.000 0.220 194 A C 2.121 179.705 177.584 -0.000 0.000 1.237 194 A CA 2.398 54.436 52.037 0.002 0.000 0.660 194 A CB -1.431 17.570 19.000 0.002 0.000 0.835 194 A HN 0.968 nan 8.150 nan 0.000 0.461 195 R N -0.126 120.373 120.500 -0.001 0.000 2.362 195 R HA 0.272 4.613 4.340 0.001 0.000 0.204 195 R C 0.950 177.249 176.300 -0.003 0.000 1.088 195 R CA 0.658 56.756 56.100 -0.003 0.000 1.121 195 R CB -1.316 28.981 30.300 -0.005 0.000 0.954 195 R HN 1.073 nan 8.270 nan 0.000 0.478 196 G N 0.705 109.504 108.800 -0.002 0.000 2.338 196 G HA2 -0.305 3.656 3.960 0.001 0.000 0.296 196 G HA3 -0.305 3.656 3.960 0.001 0.000 0.296 196 G C -0.658 174.240 174.900 -0.004 0.000 1.040 196 G CA 0.480 45.578 45.100 -0.002 0.000 1.004 196 G HN 0.614 nan 8.290 nan 0.000 0.509 197 E N -1.168 119.030 120.200 -0.003 0.000 2.317 197 E HA 0.453 4.803 4.350 0.001 0.000 0.270 197 E C 0.250 176.848 176.600 -0.003 0.000 0.885 197 E CA -1.122 55.276 56.400 -0.005 0.000 0.760 197 E CB 1.414 31.111 29.700 -0.005 0.000 1.227 197 E HN 0.162 nan 8.360 nan 0.000 0.434 198 L N 3.282 124.501 121.223 -0.007 0.000 2.404 198 L HA 0.130 4.471 4.340 0.001 0.000 0.277 198 L C 0.004 176.872 176.870 -0.004 0.000 1.184 198 L CA -0.297 54.540 54.840 -0.004 0.000 1.013 198 L CB -0.397 41.659 42.059 -0.005 0.000 1.318 198 L HN 0.273 nan 8.230 nan 0.000 0.435 199 E N 2.081 122.283 120.200 0.004 0.000 2.493 199 E HA -0.104 4.246 4.350 0.001 0.000 0.255 199 E C 0.985 177.591 176.600 0.010 0.000 0.999 199 E CA 0.052 56.459 56.400 0.013 0.000 0.934 199 E CB 1.367 31.081 29.700 0.025 0.000 0.940 199 E HN 0.417 nan 8.360 nan 0.000 0.473 200 I N 3.625 124.193 120.570 -0.003 0.000 2.454 200 I HA -0.233 3.938 4.170 0.001 0.000 0.254 200 I C 1.697 177.841 176.117 0.046 0.000 1.156 200 I CA 1.506 62.787 61.300 -0.033 0.000 1.433 200 I CB -0.165 37.725 38.000 -0.184 0.000 1.082 200 I HN 0.394 nan 8.210 nan 0.000 0.432 201 T N 0.211 114.816 114.554 0.085 0.000 2.881 201 T HA -0.140 4.211 4.350 0.001 0.000 0.270 201 T C 1.545 176.298 174.700 0.090 0.000 1.068 201 T CA 1.485 63.656 62.100 0.119 0.000 1.131 201 T CB -0.301 68.634 68.868 0.111 0.000 0.871 201 T HN 0.383 nan 8.240 nan 0.000 0.479 202 D N 0.940 121.373 120.400 0.055 0.000 2.123 202 D HA 0.061 4.702 4.640 0.001 0.000 0.200 202 D C 2.101 178.424 176.300 0.037 0.000 0.976 202 D CA 0.676 54.698 54.000 0.036 0.000 0.831 202 D CB -0.185 40.624 40.800 0.015 0.000 0.974 202 D HN 0.346 nan 8.370 nan 0.000 0.469 203 I N 1.278 121.863 120.570 0.026 0.000 2.286 203 I HA -0.237 3.934 4.170 0.001 0.000 0.248 203 I C 1.862 178.094 176.117 0.190 0.000 1.115 203 I CA 0.730 62.042 61.300 0.019 0.000 1.392 203 I CB -0.095 37.832 38.000 -0.122 0.000 1.065 203 I HN -0.061 nan 8.210 nan 0.000 0.418 204 N N 0.729 119.559 118.700 0.217 0.000 2.171 204 N HA -0.176 4.565 4.740 0.001 0.000 0.184 204 N C 1.850 177.502 175.510 0.238 0.000 1.021 204 N CA 0.947 54.183 53.050 0.310 0.000 0.854 204 N CB -0.439 38.222 38.487 0.290 0.000 0.994 204 N HN 0.318 nan 8.380 nan 0.000 0.426 205 R N 1.049 121.637 120.500 0.147 0.000 2.105 205 R HA -0.017 4.324 4.340 0.001 0.000 0.239 205 R C 2.046 178.394 176.300 0.081 0.000 1.135 205 R CA 0.977 57.133 56.100 0.094 0.000 0.967 205 R CB -0.288 30.047 30.300 0.059 0.000 0.861 205 R HN 0.169 nan 8.270 nan 0.000 0.442 206 I N -0.018 120.590 120.570 0.063 0.000 2.226 206 I HA -0.308 3.862 4.170 0.001 0.000 0.245 206 I C 1.833 177.934 176.117 -0.027 0.000 1.100 206 I CA 1.445 62.732 61.300 -0.022 0.000 1.374 206 I CB -0.374 37.557 38.000 -0.115 0.000 1.057 206 I HN 0.212 nan 8.210 nan 0.000 0.413 207 Y N -0.001 120.316 120.300 0.027 0.000 2.114 207 Y HA -0.306 4.245 4.550 0.001 0.000 0.284 207 Y C 2.703 178.621 175.900 0.030 0.000 1.143 207 Y CA 1.922 60.046 58.100 0.041 0.000 1.135 207 Y CB -0.413 38.102 38.460 0.091 0.000 0.980 207 Y HN 0.096 nan 8.280 nan 0.000 0.499 208 M N 0.363 120.087 119.600 0.207 0.000 2.082 208 M HA -0.312 4.169 4.480 0.001 0.000 0.258 208 M C 1.718 178.056 176.300 0.063 0.000 1.069 208 M CA 2.024 57.389 55.300 0.109 0.000 1.102 208 M CB -0.224 32.422 32.600 0.077 0.000 1.336 208 M HN 0.264 nan 8.290 nan 0.000 0.404 209 E N -0.215 120.013 120.200 0.045 0.000 2.331 209 E HA -0.222 4.129 4.350 0.001 0.000 0.199 209 E C 1.452 178.057 176.600 0.008 0.000 1.008 209 E CA 1.154 57.564 56.400 0.017 0.000 0.843 209 E CB -0.042 29.660 29.700 0.004 0.000 0.761 209 E HN 0.732 nan 8.360 nan 0.000 0.507 210 Q N -1.039 118.770 119.800 0.013 0.000 2.282 210 Q HA 0.166 4.507 4.340 0.001 0.000 0.206 210 Q C 0.825 176.840 176.000 0.024 0.000 0.878 210 Q CA 0.313 56.118 55.803 0.003 0.000 0.944 210 Q CB 1.227 29.950 28.738 -0.024 0.000 1.100 210 Q HN 0.279 nan 8.270 nan 0.000 0.509 211 G N 2.268 111.091 108.800 0.038 0.000 2.176 211 G HA2 -0.325 3.636 3.960 0.001 0.000 0.252 211 G HA3 -0.325 3.636 3.960 0.001 0.000 0.252 211 G C 0.329 175.260 174.900 0.053 0.000 1.024 211 G CA 0.256 45.379 45.100 0.037 0.000 0.755 211 G HN 0.370 nan 8.290 nan 0.000 0.507 212 R N -1.243 119.313 120.500 0.094 0.000 2.662 212 R HA 0.463 4.804 4.340 0.001 0.000 0.396 212 R C -0.114 176.280 176.300 0.157 0.000 1.096 212 R CA -0.465 55.714 56.100 0.131 0.000 1.081 212 R CB 0.777 31.192 30.300 0.192 0.000 1.382 212 R HN 0.258 nan 8.270 nan 0.000 0.580 213 L N 1.253 122.536 121.223 0.101 0.000 2.318 213 L HA 0.395 4.736 4.340 0.001 0.000 0.277 213 L C -0.726 176.135 176.870 -0.016 0.000 1.008 213 L CA -0.381 54.492 54.840 0.054 0.000 0.846 213 L CB 1.688 43.807 42.059 0.101 0.000 1.220 213 L HN -0.012 nan 8.230 nan 0.000 0.423 214 S N 3.884 119.537 115.700 -0.079 0.000 2.513 214 S HA 0.566 5.037 4.470 0.001 0.000 0.276 214 S C -0.221 174.271 174.600 -0.180 0.000 1.254 214 S CA -0.634 57.493 58.200 -0.122 0.000 1.053 214 S CB 1.440 64.542 63.200 -0.165 0.000 0.958 214 S HN 0.364 nan 8.310 nan 0.000 0.491 215 V N 3.036 122.867 119.914 -0.138 0.000 2.294 215 V HA 0.467 4.588 4.120 0.001 0.000 0.272 215 V C 0.443 176.403 176.094 -0.223 0.000 1.027 215 V CA -0.826 61.381 62.300 -0.155 0.000 0.823 215 V CB 0.546 32.372 31.823 0.004 0.000 1.030 215 V HN 1.012 nan 8.190 nan 0.000 0.457 216 A N 6.126 128.672 122.820 -0.457 0.000 2.444 216 A HA 0.558 4.879 4.320 0.001 0.000 0.273 216 A C -0.047 177.413 177.584 -0.207 0.000 1.136 216 A CA -0.203 51.573 52.037 -0.435 0.000 0.799 216 A CB -0.028 18.454 19.000 -0.863 0.000 1.081 216 A HN 0.807 nan 8.150 nan 0.000 0.509 217 M N 2.895 122.419 119.600 -0.127 0.000 2.217 217 M HA 0.356 4.836 4.480 0.001 0.000 0.354 217 M C -0.057 176.266 176.300 0.039 0.000 1.225 217 M CA 0.745 56.005 55.300 -0.066 0.000 1.137 217 M CB 0.349 32.859 32.600 -0.151 0.000 1.576 217 M HN 0.705 nan 8.290 nan 0.000 0.461 218 M N 3.797 123.486 119.600 0.148 0.000 2.078 218 M HA 0.429 4.910 4.480 0.001 0.000 0.320 218 M C 0.057 176.567 176.300 0.350 0.000 0.969 218 M CA -0.521 54.925 55.300 0.243 0.000 0.929 218 M CB 1.095 33.811 32.600 0.194 0.000 1.504 218 M HN 0.838 nan 8.290 nan 0.000 0.419 219 G N 2.292 111.306 108.800 0.356 0.000 2.572 219 G HA2 0.208 4.169 3.960 0.001 0.000 0.261 219 G HA3 0.208 4.169 3.960 0.001 0.000 0.261 219 G C 0.645 175.647 174.900 0.170 0.000 1.197 219 G CA -0.679 44.544 45.100 0.204 0.000 0.870 219 G HN 0.934 nan 8.290 nan 0.000 0.548 220 R N 0.021 120.541 120.500 0.033 0.000 2.397 220 R HA -0.029 4.312 4.340 0.001 0.000 0.213 220 R C 1.847 178.196 176.300 0.082 0.000 1.102 220 R CA 0.933 57.037 56.100 0.007 0.000 1.040 220 R CB -0.205 30.055 30.300 -0.067 0.000 0.844 220 R HN 0.444 nan 8.270 nan 0.000 0.478 221 G N -0.107 108.717 108.800 0.039 0.000 2.712 221 G HA2 -0.069 3.892 3.960 0.001 0.000 0.212 221 G HA3 -0.069 3.892 3.960 0.001 0.000 0.212 221 G C -0.175 174.683 174.900 -0.070 0.000 1.142 221 G CA -0.106 44.969 45.100 -0.041 0.000 0.789 221 G HN 0.218 nan 8.290 nan 0.000 0.535 222 Y N -0.101 120.307 120.300 0.181 0.000 2.419 222 Y HA 0.593 5.143 4.550 0.001 0.000 0.328 222 Y C 0.370 176.428 175.900 0.263 0.000 1.162 222 Y CA -0.777 57.407 58.100 0.139 0.000 1.174 222 Y CB 1.934 40.395 38.460 0.001 0.000 1.228 222 Y HN 0.090 nan 8.280 nan 0.000 0.473 223 A N 1.929 124.960 122.820 0.351 0.000 2.355 223 A HA 0.498 4.819 4.320 0.001 0.000 0.317 223 A C -2.111 175.477 177.584 0.007 0.000 1.094 223 A CA -0.520 51.644 52.037 0.212 0.000 0.764 223 A CB 0.473 19.545 19.000 0.120 0.000 1.230 223 A HN 0.777 nan 8.150 nan 0.000 0.448 224 W N 5.446 126.472 121.300 -0.457 0.000 2.394 224 W HA 0.522 5.183 4.660 0.001 0.000 0.312 224 W C -1.417 174.985 176.519 -0.194 0.000 0.981 224 W CA -1.494 55.633 57.345 -0.364 0.000 1.519 224 W CB 0.263 29.252 29.460 -0.786 0.000 1.304 224 W HN 0.533 nan 8.180 nan 0.000 0.412 225 L N 5.583 126.754 121.223 -0.087 0.000 2.530 225 L HA -0.002 4.339 4.340 0.001 0.000 0.273 225 L C 0.855 177.530 176.870 -0.325 0.000 1.141 225 L CA 0.253 54.936 54.840 -0.261 0.000 0.905 225 L CB -0.090 41.823 42.059 -0.244 0.000 1.202 225 L HN 0.344 nan 8.230 nan 0.000 0.473 226 D N 2.283 122.456 120.400 -0.379 0.000 2.414 226 D HA 0.077 4.718 4.640 0.001 0.000 0.242 226 D C 0.697 176.879 176.300 -0.197 0.000 1.129 226 D CA 0.099 53.886 54.000 -0.354 0.000 0.885 226 D CB 0.995 41.632 40.800 -0.272 0.000 1.198 226 D HN 0.621 nan 8.370 nan 0.000 0.437 227 T N -0.109 114.358 114.554 -0.146 0.000 3.516 227 T HA 0.352 4.703 4.350 0.001 0.000 0.300 227 T C 1.199 175.854 174.700 -0.075 0.000 0.995 227 T CA -0.224 61.824 62.100 -0.088 0.000 0.982 227 T CB 0.181 69.014 68.868 -0.058 0.000 1.199 227 T HN 0.302 nan 8.240 nan 0.000 0.481 228 G N 1.602 110.348 108.800 -0.090 0.000 2.880 228 G HA2 0.360 4.321 3.960 0.001 0.000 0.209 228 G HA3 0.360 4.321 3.960 0.001 0.000 0.209 228 G C 0.647 175.471 174.900 -0.126 0.000 1.157 228 G CA 0.738 45.780 45.100 -0.097 0.000 0.779 228 G HN 0.862 nan 8.290 nan 0.000 0.539 229 T N -5.119 109.363 114.554 -0.121 0.000 2.812 229 T HA 0.375 4.726 4.350 0.001 0.000 0.294 229 T C 0.722 175.351 174.700 -0.118 0.000 1.159 229 T CA -0.662 61.340 62.100 -0.164 0.000 1.008 229 T CB 1.534 70.347 68.868 -0.092 0.000 1.289 229 T HN -0.000 nan 8.240 nan 0.000 0.514 230 H N -0.212 118.854 119.070 -0.006 0.000 2.389 230 H HA -0.029 4.528 4.556 0.001 0.000 0.299 230 H C 2.131 177.458 175.328 -0.002 0.000 1.081 230 H CA 1.985 58.034 56.048 0.002 0.000 1.345 230 H CB -0.119 29.649 29.762 0.010 0.000 1.393 230 H HN 0.610 nan 8.280 nan 0.000 0.520 231 Q N 1.322 121.188 119.800 0.111 0.000 1.993 231 Q HA -0.130 4.211 4.340 0.001 0.000 0.202 231 Q C 2.572 178.587 176.000 0.025 0.000 0.984 231 Q CA 2.426 58.263 55.803 0.058 0.000 0.837 231 Q CB -0.305 28.455 28.738 0.036 0.000 0.902 231 Q HN 0.452 nan 8.270 nan 0.000 0.423 232 S N 0.004 115.701 115.700 -0.004 0.000 2.383 232 S HA -0.167 4.304 4.470 0.001 0.000 0.229 232 S C 2.040 176.624 174.600 -0.028 0.000 1.030 232 S CA 1.269 59.449 58.200 -0.034 0.000 1.002 232 S CB -0.749 62.410 63.200 -0.069 0.000 0.829 232 S HN 0.424 nan 8.310 nan 0.000 0.467 233 L N 1.685 122.906 121.223 -0.005 0.000 2.012 233 L HA -0.125 4.216 4.340 0.001 0.000 0.210 233 L C 2.753 179.637 176.870 0.023 0.000 1.073 233 L CA 2.121 56.966 54.840 0.009 0.000 0.748 233 L CB -0.730 41.358 42.059 0.048 0.000 0.891 233 L HN 0.500 nan 8.230 nan 0.000 0.431 234 I N -2.833 117.761 120.570 0.039 0.000 2.315 234 I HA -0.214 3.957 4.170 0.001 0.000 0.248 234 I C 1.995 178.131 176.117 0.031 0.000 1.117 234 I CA 1.334 62.659 61.300 0.041 0.000 1.404 234 I CB -0.650 37.374 38.000 0.040 0.000 1.071 234 I HN 0.231 nan 8.210 nan 0.000 0.419 235 E N 1.762 121.975 120.200 0.022 0.000 2.204 235 E HA -0.151 4.200 4.350 0.001 0.000 0.195 235 E C 2.343 178.965 176.600 0.037 0.000 0.990 235 E CA 1.252 57.668 56.400 0.027 0.000 0.821 235 E CB -0.136 29.569 29.700 0.009 0.000 0.750 235 E HN 0.712 nan 8.360 nan 0.000 0.477 236 A N 0.564 123.384 122.820 0.000 0.000 1.874 236 A HA -0.073 4.248 4.320 0.001 0.000 0.214 236 A C 2.312 179.920 177.584 0.040 0.000 1.189 236 A CA 1.010 53.035 52.037 -0.021 0.000 0.615 236 A CB -0.244 18.701 19.000 -0.092 0.000 0.830 236 A HN 0.085 nan 8.150 nan 0.000 0.443 237 S N 0.861 116.584 115.700 0.040 0.000 2.356 237 S HA -0.166 4.305 4.470 0.001 0.000 0.223 237 S C 1.941 176.536 174.600 -0.008 0.000 1.032 237 S CA 1.451 59.701 58.200 0.083 0.000 1.005 237 S CB -0.467 62.807 63.200 0.124 0.000 0.867 237 S HN 0.640 nan 8.310 nan 0.000 0.449 238 N N 0.807 119.499 118.700 -0.013 0.000 2.120 238 N HA -0.071 4.670 4.740 0.001 0.000 0.188 238 N C 1.459 176.914 175.510 -0.092 0.000 1.024 238 N CA 0.926 53.927 53.050 -0.082 0.000 0.852 238 N CB -0.570 37.901 38.487 -0.027 0.000 1.003 238 N HN 0.390 nan 8.380 nan 0.000 0.424 239 F N 1.442 121.308 119.950 -0.140 0.000 2.046 239 F HA -0.171 4.357 4.527 0.001 0.000 0.297 239 F C 2.171 177.844 175.800 -0.211 0.000 1.123 239 F CA 1.136 59.044 58.000 -0.153 0.000 1.199 239 F CB -0.337 38.593 39.000 -0.116 0.000 0.972 239 F HN -0.129 nan 8.300 nan 0.000 0.474 240 I N 0.479 121.080 120.570 0.053 0.000 2.226 240 I HA -0.232 3.938 4.170 0.001 0.000 0.245 240 I C 2.562 178.536 176.117 -0.238 0.000 1.100 240 I CA 1.520 62.813 61.300 -0.012 0.000 1.374 240 I CB -1.068 37.059 38.000 0.212 0.000 1.057 240 I HN 0.248 nan 8.210 nan 0.000 0.413 241 A N -0.888 121.630 122.820 -0.504 0.000 1.873 241 A HA -0.210 4.110 4.320 0.001 0.000 0.215 241 A C 2.395 179.686 177.584 -0.488 0.000 1.186 241 A CA 2.386 53.836 52.037 -0.979 0.000 0.616 241 A CB -1.279 16.900 19.000 -1.368 0.000 0.823 241 A HN 0.391 nan 8.150 nan 0.000 0.442 242 T N 0.654 114.976 114.554 -0.385 0.000 2.635 242 T HA -0.169 4.182 4.350 0.001 0.000 0.267 242 T C 1.815 176.334 174.700 -0.303 0.000 1.040 242 T CA 1.675 63.588 62.100 -0.312 0.000 1.156 242 T CB -0.353 68.323 68.868 -0.320 0.000 0.863 242 T HN 0.305 nan 8.240 nan 0.000 0.430 243 I N 1.338 121.673 120.570 -0.392 0.000 2.113 243 I HA -0.125 4.046 4.170 0.001 0.000 0.238 243 I C 2.477 178.506 176.117 -0.147 0.000 1.070 243 I CA 1.591 62.700 61.300 -0.318 0.000 1.332 243 I CB -1.299 36.422 38.000 -0.465 0.000 1.044 243 I HN 0.429 nan 8.210 nan 0.000 0.402 244 E N 0.557 120.692 120.200 -0.108 0.000 2.023 244 E HA -0.231 4.120 4.350 0.001 0.000 0.196 244 E C 2.010 178.607 176.600 -0.004 0.000 1.003 244 E CA 1.154 57.547 56.400 -0.012 0.000 0.809 244 E CB -0.160 29.574 29.700 0.057 0.000 0.755 244 E HN 0.414 nan 8.360 nan 0.000 0.449 245 E N 0.492 120.672 120.200 -0.034 0.000 2.171 245 E HA -0.218 4.133 4.350 0.001 0.000 0.197 245 E C 2.009 178.600 176.600 -0.015 0.000 0.997 245 E CA 0.763 57.158 56.400 -0.008 0.000 0.810 245 E CB -0.207 29.471 29.700 -0.037 0.000 0.738 245 E HN 0.126 nan 8.360 nan 0.000 0.467 246 R N 0.831 121.304 120.500 -0.046 0.000 2.119 246 R HA -0.030 4.311 4.340 0.001 0.000 0.222 246 R C 1.845 178.139 176.300 -0.010 0.000 1.088 246 R CA 0.970 57.048 56.100 -0.036 0.000 0.984 246 R CB 0.108 30.369 30.300 -0.065 0.000 0.884 246 R HN 0.276 nan 8.270 nan 0.000 0.447 247 Q N -1.355 118.447 119.800 0.003 0.000 2.376 247 Q HA 0.101 4.442 4.340 0.001 0.000 0.206 247 Q C 0.808 176.844 176.000 0.060 0.000 0.921 247 Q CA 0.639 56.461 55.803 0.033 0.000 0.911 247 Q CB 0.528 29.296 28.738 0.049 0.000 1.032 247 Q HN 0.575 nan 8.270 nan 0.000 0.510 248 G N 0.986 109.830 108.800 0.073 0.000 2.155 248 G HA2 -0.271 3.690 3.960 0.001 0.000 0.257 248 G HA3 -0.271 3.690 3.960 0.001 0.000 0.257 248 G C -0.019 175.013 174.900 0.221 0.000 0.983 248 G CA 0.356 45.526 45.100 0.116 0.000 0.676 248 G HN 0.211 nan 8.290 nan 0.000 0.528 249 L N -1.018 120.323 121.223 0.195 0.000 2.301 249 L HA 0.673 5.014 4.340 0.001 0.000 0.264 249 L C 0.422 177.359 176.870 0.112 0.000 1.016 249 L CA -1.207 53.803 54.840 0.282 0.000 0.821 249 L CB 1.715 43.888 42.059 0.191 0.000 1.346 249 L HN -0.067 nan 8.230 nan 0.000 0.429 250 K N 0.398 120.816 120.400 0.030 0.000 2.156 250 K HA 0.630 4.951 4.320 0.001 0.000 0.250 250 K C -1.187 175.431 176.600 0.031 0.000 0.955 250 K CA -0.788 55.412 56.287 -0.145 0.000 0.855 250 K CB 2.622 34.795 32.500 -0.544 0.000 1.101 250 K HN 0.182 nan 8.250 nan 0.000 0.434 251 V N 1.225 121.188 119.914 0.081 0.000 2.612 251 V HA 0.057 4.178 4.120 0.001 0.000 0.301 251 V C 0.354 176.491 176.094 0.072 0.000 1.046 251 V CA -0.394 62.014 62.300 0.180 0.000 0.946 251 V CB 1.408 33.432 31.823 0.334 0.000 1.003 251 V HN 0.991 nan 8.190 nan 0.000 0.459 252 S N 1.136 116.877 115.700 0.068 0.000 3.549 252 S HA -0.206 4.265 4.470 0.001 0.000 0.366 252 S C 0.294 174.818 174.600 -0.126 0.000 1.012 252 S CA 0.800 58.965 58.200 -0.058 0.000 1.141 252 S CB -1.106 61.985 63.200 -0.181 0.000 0.910 252 S HN 1.033 nan 8.310 nan 0.000 0.471 253 C N 3.197 122.453 119.300 -0.073 0.000 2.227 253 C HA 0.382 4.843 4.460 0.001 0.000 0.333 253 C C 0.061 174.960 174.990 -0.152 0.000 1.145 253 C CA -2.025 56.956 59.018 -0.061 0.000 1.643 253 C CB -0.018 27.656 27.740 -0.110 0.000 2.185 253 C HN 0.431 nan 8.230 nan 0.000 0.497 254 P HA -0.184 nan 4.420 nan 0.000 0.216 254 P C 1.157 178.067 177.300 -0.650 0.000 1.153 254 P CA 1.838 64.564 63.100 -0.624 0.000 0.858 254 P CB 0.363 31.325 31.700 -1.230 0.000 0.789 255 E N 0.101 119.914 120.200 -0.645 0.000 2.038 255 E HA -0.214 4.137 4.350 0.001 0.000 0.195 255 E C 2.263 178.816 176.600 -0.080 0.000 1.000 255 E CA 1.553 57.737 56.400 -0.361 0.000 0.803 255 E CB -0.658 29.004 29.700 -0.063 0.000 0.750 255 E HN 0.450 nan 8.360 nan 0.000 0.448 256 E N 0.354 120.539 120.200 -0.025 0.000 2.051 256 E HA -0.204 4.147 4.350 0.001 0.000 0.192 256 E C 2.077 178.703 176.600 0.044 0.000 0.991 256 E CA 1.151 57.607 56.400 0.094 0.000 0.799 256 E CB -0.146 29.630 29.700 0.126 0.000 0.748 256 E HN 0.232 nan 8.360 nan 0.000 0.449 257 I N 1.163 121.695 120.570 -0.064 0.000 2.099 257 I HA -0.313 3.858 4.170 0.001 0.000 0.239 257 I C 2.687 178.647 176.117 -0.262 0.000 1.066 257 I CA 1.195 62.411 61.300 -0.140 0.000 1.324 257 I CB -0.515 37.412 38.000 -0.122 0.000 1.037 257 I HN 0.252 nan 8.210 nan 0.000 0.401 258 A N 0.644 123.355 122.820 -0.182 0.000 1.927 258 A HA -0.315 4.006 4.320 0.001 0.000 0.220 258 A C 2.233 179.754 177.584 -0.105 0.000 1.185 258 A CA 2.113 54.075 52.037 -0.126 0.000 0.639 258 A CB -1.106 18.024 19.000 0.216 0.000 0.820 258 A HN 0.508 nan 8.150 nan 0.000 0.451 259 F N 0.555 120.430 119.950 -0.125 0.000 2.113 259 F HA -0.080 4.447 4.527 0.001 0.000 0.297 259 F C 2.350 178.076 175.800 -0.123 0.000 1.103 259 F CA 1.699 59.654 58.000 -0.075 0.000 1.248 259 F CB -0.309 38.666 39.000 -0.041 0.000 0.999 259 F HN 0.115 nan 8.300 nan 0.000 0.475 260 R N 0.226 120.517 120.500 -0.349 0.000 2.189 260 R HA -0.034 4.307 4.340 0.001 0.000 0.218 260 R C 1.647 177.709 176.300 -0.396 0.000 1.074 260 R CA 0.910 56.743 56.100 -0.445 0.000 0.991 260 R CB -0.282 29.885 30.300 -0.222 0.000 0.883 260 R HN 0.318 nan 8.270 nan 0.000 0.457 261 K N 0.535 120.645 120.400 -0.483 0.000 2.404 261 K HA 0.089 4.410 4.320 0.001 0.000 0.194 261 K C -0.227 176.145 176.600 -0.380 0.000 1.023 261 K CA -0.116 55.855 56.287 -0.527 0.000 1.094 261 K CB 0.334 32.260 32.500 -0.957 0.000 0.841 261 K HN 0.115 nan 8.250 nan 0.000 0.523 262 N N 0.500 119.024 118.700 -0.293 0.000 2.746 262 N HA -0.185 4.556 4.740 0.001 0.000 0.250 262 N C -0.103 175.567 175.510 0.267 0.000 1.055 262 N CA 0.764 53.789 53.050 -0.041 0.000 0.699 262 N CB -1.665 36.816 38.487 -0.009 0.000 0.919 262 N HN 0.316 nan 8.380 nan 0.000 0.548 263 F N -0.209 119.777 119.950 0.060 0.000 2.678 263 F HA 0.255 4.783 4.527 0.001 0.000 0.291 263 F C 1.474 177.348 175.800 0.123 0.000 1.123 263 F CA -0.194 57.861 58.000 0.091 0.000 1.395 263 F CB 0.453 39.520 39.000 0.113 0.000 1.121 263 F HN 0.135 nan 8.300 nan 0.000 0.592 264 I N -1.679 119.094 120.570 0.337 0.000 2.827 264 I HA 0.417 4.588 4.170 0.001 0.000 0.298 264 I C -1.295 175.002 176.117 0.300 0.000 1.235 264 I CA -1.213 60.260 61.300 0.288 0.000 1.021 264 I CB 1.875 40.064 38.000 0.314 0.000 1.259 264 I HN -0.170 nan 8.210 nan 0.000 0.427 265 N N 3.896 122.745 118.700 0.250 0.000 2.448 265 N HA 0.516 5.257 4.740 0.001 0.000 0.274 265 N C 0.879 176.563 175.510 0.290 0.000 1.239 265 N CA -0.146 53.069 53.050 0.274 0.000 0.982 265 N CB 0.815 39.404 38.487 0.170 0.000 1.199 265 N HN 0.836 nan 8.380 nan 0.000 0.576 266 A N -0.280 122.715 122.820 0.291 0.000 1.908 266 A HA -0.260 4.060 4.320 0.001 0.000 0.218 266 A C 1.988 179.573 177.584 0.001 0.000 1.181 266 A CA 1.850 53.928 52.037 0.067 0.000 0.627 266 A CB -1.093 17.966 19.000 0.099 0.000 0.818 266 A HN 0.746 nan 8.150 nan 0.000 0.445 267 Q N -0.981 118.851 119.800 0.052 0.000 2.096 267 Q HA -0.243 4.097 4.340 0.001 0.000 0.204 267 Q C 2.218 178.242 176.000 0.040 0.000 0.982 267 Q CA 1.994 57.819 55.803 0.037 0.000 0.850 267 Q CB -0.348 28.419 28.738 0.048 0.000 0.901 267 Q HN 0.754 nan 8.270 nan 0.000 0.422 268 Q N -0.044 119.799 119.800 0.072 0.000 2.135 268 Q HA -0.123 4.218 4.340 0.001 0.000 0.204 268 Q C 1.818 177.867 176.000 0.081 0.000 0.981 268 Q CA 1.420 57.279 55.803 0.093 0.000 0.856 268 Q CB -0.105 28.720 28.738 0.145 0.000 0.902 268 Q HN 0.307 nan 8.270 nan 0.000 0.425 269 V N 0.143 120.069 119.914 0.020 0.000 2.358 269 V HA -0.227 3.893 4.120 0.001 0.000 0.246 269 V C 2.175 178.260 176.094 -0.014 0.000 1.047 269 V CA 1.695 63.976 62.300 -0.031 0.000 1.035 269 V CB -0.551 31.117 31.823 -0.258 0.000 0.658 269 V HN 0.377 nan 8.190 nan 0.000 0.452 270 I N -0.031 120.520 120.570 -0.031 0.000 2.179 270 I HA -0.235 3.936 4.170 0.001 0.000 0.242 270 I C 2.591 178.720 176.117 0.021 0.000 1.088 270 I CA 1.643 62.935 61.300 -0.013 0.000 1.357 270 I CB -0.533 37.457 38.000 -0.016 0.000 1.051 270 I HN 0.369 nan 8.210 nan 0.000 0.409 271 E N 0.793 121.013 120.200 0.033 0.000 2.160 271 E HA -0.204 4.147 4.350 0.001 0.000 0.195 271 E C 2.305 178.940 176.600 0.059 0.000 0.991 271 E CA 1.186 57.611 56.400 0.042 0.000 0.810 271 E CB -0.107 29.619 29.700 0.044 0.000 0.742 271 E HN 0.546 nan 8.360 nan 0.000 0.466 272 L N 0.049 121.324 121.223 0.086 0.000 2.127 272 L HA -0.020 4.320 4.340 0.001 0.000 0.203 272 L C 2.555 179.499 176.870 0.123 0.000 1.080 272 L CA 0.767 55.683 54.840 0.126 0.000 0.768 272 L CB -0.333 41.851 42.059 0.208 0.000 0.924 272 L HN 0.063 nan 8.230 nan 0.000 0.444 273 A N 0.490 123.369 122.820 0.099 0.000 1.929 273 A HA -0.011 4.310 4.320 0.001 0.000 0.216 273 A C 2.383 180.007 177.584 0.067 0.000 1.176 273 A CA 1.268 53.360 52.037 0.092 0.000 0.628 273 A CB -1.176 17.857 19.000 0.055 0.000 0.816 273 A HN 0.395 nan 8.150 nan 0.000 0.444 274 G N 0.851 109.680 108.800 0.048 0.000 2.681 274 G HA2 -0.289 3.672 3.960 0.001 0.000 0.220 274 G HA3 -0.289 3.672 3.960 0.001 0.000 0.220 274 G C -0.166 174.757 174.900 0.038 0.000 1.210 274 G CA 1.559 46.680 45.100 0.035 0.000 0.783 274 G HN 0.496 nan 8.290 nan 0.000 0.609 275 P HA 0.016 nan 4.420 nan 0.000 0.218 275 P C 1.104 178.428 177.300 0.041 0.000 1.148 275 P CA 0.786 63.907 63.100 0.036 0.000 0.822 275 P CB -0.059 31.662 31.700 0.035 0.000 0.784 276 L N -1.066 120.192 121.223 0.059 0.000 3.035 276 L HA 0.196 4.537 4.340 0.001 0.000 0.232 276 L C 1.058 177.970 176.870 0.070 0.000 1.341 276 L CA 0.036 54.917 54.840 0.068 0.000 1.177 276 L CB -0.334 41.785 42.059 0.099 0.000 1.555 276 L HN -0.106 nan 8.230 nan 0.000 0.473 277 S N -0.483 115.247 115.700 0.049 0.000 2.522 277 S HA -0.020 4.451 4.470 0.001 0.000 0.227 277 S C 1.714 176.338 174.600 0.040 0.000 0.986 277 S CA 0.617 58.843 58.200 0.043 0.000 0.929 277 S CB 0.172 63.390 63.200 0.030 0.000 0.769 277 S HN 0.498 nan 8.310 nan 0.000 0.529 278 K N 2.194 122.616 120.400 0.038 0.000 1.984 278 K HA -0.029 4.292 4.320 0.001 0.000 0.219 278 K C 0.785 177.409 176.600 0.040 0.000 1.033 278 K CA 0.873 57.179 56.287 0.031 0.000 0.983 278 K CB -0.586 31.927 32.500 0.022 0.000 0.762 278 K HN 0.456 nan 8.250 nan 0.000 0.445 279 N N 1.845 120.571 118.700 0.044 0.000 2.207 279 N HA -0.168 4.573 4.740 0.001 0.000 0.220 279 N C 0.519 176.077 175.510 0.080 0.000 1.303 279 N CA 0.837 53.919 53.050 0.053 0.000 0.875 279 N CB 0.161 38.681 38.487 0.054 0.000 1.094 279 N HN 0.344 nan 8.380 nan 0.000 0.435 280 D N -0.662 119.784 120.400 0.077 0.000 2.183 280 D HA -0.245 4.396 4.640 0.001 0.000 0.203 280 D C 1.466 177.841 176.300 0.126 0.000 0.969 280 D CA 0.831 54.881 54.000 0.082 0.000 0.842 280 D CB -0.441 40.387 40.800 0.048 0.000 0.957 280 D HN 0.680 nan 8.370 nan 0.000 0.484 281 Y N 1.549 121.857 120.300 0.013 0.000 2.114 281 Y HA -0.157 4.394 4.550 0.001 0.000 0.282 281 Y C 2.614 178.576 175.900 0.104 0.000 1.165 281 Y CA 2.477 60.595 58.100 0.029 0.000 1.148 281 Y CB -0.469 37.986 38.460 -0.009 0.000 0.972 281 Y HN 0.087 nan 8.280 nan 0.000 0.504 282 G N -0.408 108.566 108.800 0.290 0.000 2.421 282 G HA2 -0.253 3.708 3.960 0.001 0.000 0.216 282 G HA3 -0.253 3.708 3.960 0.001 0.000 0.216 282 G C 1.603 176.577 174.900 0.122 0.000 1.171 282 G CA 0.951 46.172 45.100 0.203 0.000 0.775 282 G HN 0.344 nan 8.290 nan 0.000 0.543 283 K N -0.763 119.698 120.400 0.103 0.000 2.209 283 K HA -0.103 4.218 4.320 0.001 0.000 0.204 283 K C 2.130 178.761 176.600 0.052 0.000 1.048 283 K CA 1.086 57.410 56.287 0.061 0.000 0.940 283 K CB -0.276 32.258 32.500 0.057 0.000 0.729 283 K HN 0.459 nan 8.250 nan 0.000 0.451 284 Y N 1.452 121.716 120.300 -0.060 0.000 2.200 284 Y HA -0.150 4.401 4.550 0.002 0.000 0.290 284 Y C 1.750 177.579 175.900 -0.118 0.000 1.137 284 Y CA 1.241 59.275 58.100 -0.109 0.000 1.163 284 Y CB -0.054 38.286 38.460 -0.201 0.000 0.988 284 Y HN -0.087 nan 8.280 nan 0.000 0.518 285 L N -0.667 120.568 121.223 0.020 0.000 2.056 285 L HA -0.233 4.108 4.340 0.001 0.000 0.207 285 L C 2.391 179.167 176.870 -0.157 0.000 1.078 285 L CA 1.142 55.939 54.840 -0.071 0.000 0.749 285 L CB -0.631 41.455 42.059 0.044 0.000 0.901 285 L HN 0.289 nan 8.230 nan 0.000 0.433 286 L N -0.064 121.105 121.223 -0.090 0.000 1.989 286 L HA -0.271 4.070 4.340 0.001 0.000 0.211 286 L C 2.698 179.482 176.870 -0.142 0.000 1.071 286 L CA 1.586 56.367 54.840 -0.098 0.000 0.749 286 L CB -0.468 41.565 42.059 -0.043 0.000 0.890 286 L HN 0.197 nan 8.230 nan 0.000 0.431 287 K N -0.008 120.299 120.400 -0.154 0.000 2.152 287 K HA -0.254 4.067 4.320 0.001 0.000 0.206 287 K C 2.178 178.642 176.600 -0.226 0.000 1.048 287 K CA 1.570 57.755 56.287 -0.170 0.000 0.933 287 K CB -0.121 32.277 32.500 -0.171 0.000 0.721 287 K HN 0.217 nan 8.250 nan 0.000 0.447 288 M N 1.047 120.446 119.600 -0.335 0.000 2.374 288 M HA -0.070 4.411 4.480 0.001 0.000 0.264 288 M C 0.319 176.485 176.300 -0.223 0.000 1.067 288 M CA 0.955 56.068 55.300 -0.312 0.000 1.103 288 M CB 0.156 32.521 32.600 -0.392 0.000 1.402 288 M HN 0.036 nan 8.290 nan 0.000 0.444 289 V N 0.000 119.761 119.914 -0.255 0.000 2.409 289 V HA 0.000 4.121 4.120 0.001 0.000 0.244 289 V CA 0.000 62.163 62.300 -0.228 0.000 1.235 289 V CB 0.000 31.616 31.823 -0.344 0.000 1.184 289 V HN 0.000 nan 8.190 nan 0.000 0.556