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 2x0n_1_R DATA FIRST_RESID 1 DATA SEQUENCE TIKVGINGFG RIGRMVFQAL CDDGLLGNEI DVVAVVDMNT DARYFAYQMK DATA SEQUENCE YDSVHGKFKH SVSTTKSKPS VAKDDTLVVN GHRILCVKAQ RNPADLPWGK DATA SEQUENCE LGVEYVIEST GLFTVKSAAE GHLRGGARKV VISAPASGGA KTFVMGVNHN DATA SEQUENCE NYNPREQHVV SNASCTTNCL APLVHVLVKE GFGISTGLMT TVHSYTATQK DATA SEQUENCE TVDGVSVKDW RGGRAAALNI IPSTTGAAKA VGMVIPSTQG KLTGMAFRVP DATA SEQUENCE TADVSVVDLT FIATRDTSIK EIDAALKRAS KTYMKNILGY TDEELVSADF DATA SEQUENCE ISDSRSSIYD SKATLQNNLP NERRFFKIVS WYDNEWGYSH RVVDLVRHMA DATA SEQUENCE ARDRAAKL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.673 174.700 -0.045 0.000 1.109 1 T CA 0.000 61.959 62.100 -0.235 0.000 1.349 1 T CB 0.000 68.594 68.868 -0.457 0.000 0.612 2 I N 1.085 121.631 120.570 -0.040 0.000 4.887 2 I HA -0.268 3.902 4.170 0.000 0.000 0.039 2 I C -0.515 175.618 176.117 0.027 0.000 0.634 2 I CA 2.118 63.421 61.300 0.004 0.000 0.306 2 I CB -0.523 37.491 38.000 0.023 0.000 0.374 2 I HN 0.272 nan 8.210 nan 0.000 0.151 3 K N 1.678 122.120 120.400 0.070 0.000 2.262 3 K HA 0.572 4.892 4.320 0.000 0.000 0.288 3 K C -1.199 175.430 176.600 0.048 0.000 1.090 3 K CA 0.106 56.424 56.287 0.052 0.000 0.918 3 K CB 0.564 33.085 32.500 0.034 0.000 1.139 3 K HN 0.238 nan 8.250 nan 0.000 0.462 4 V N 1.887 121.808 119.914 0.011 0.000 2.680 4 V HA 0.741 4.862 4.120 0.000 0.000 0.309 4 V C 0.448 176.510 176.094 -0.052 0.000 1.052 4 V CA -0.987 61.298 62.300 -0.026 0.000 0.908 4 V CB 2.185 33.992 31.823 -0.027 0.000 1.001 4 V HN 0.771 nan 8.190 nan 0.000 0.431 5 G N 3.218 111.915 108.800 -0.171 0.000 2.498 5 G HA2 0.818 4.778 3.960 0.000 0.000 0.312 5 G HA3 0.818 4.778 3.960 0.000 0.000 0.312 5 G C -1.294 173.562 174.900 -0.073 0.000 1.230 5 G CA -0.617 44.393 45.100 -0.151 0.000 0.968 5 G HN 0.577 nan 8.290 nan 0.000 0.481 6 I N 1.461 122.107 120.570 0.126 0.000 2.478 6 I HA 0.246 4.416 4.170 0.000 0.000 0.287 6 I C -0.807 175.466 176.117 0.260 0.000 1.042 6 I CA -0.869 60.529 61.300 0.163 0.000 1.067 6 I CB 2.176 40.312 38.000 0.226 0.000 1.233 6 I HN 0.322 nan 8.210 nan 0.000 0.431 7 N N 5.146 123.974 118.700 0.213 0.000 2.439 7 N HA 0.392 5.132 4.740 0.000 0.000 0.249 7 N C -0.086 175.554 175.510 0.217 0.000 1.003 7 N CA 0.351 53.550 53.050 0.248 0.000 0.942 7 N CB 1.666 40.292 38.487 0.231 0.000 1.115 7 N HN 0.934 nan 8.380 nan 0.000 0.505 8 G N 3.294 112.239 108.800 0.242 0.000 3.439 8 G HA2 -0.239 3.721 3.960 0.000 0.000 0.684 8 G HA3 -0.239 3.721 3.960 0.000 0.000 0.684 8 G C -0.771 174.275 174.900 0.244 0.000 1.005 8 G CA -0.701 44.534 45.100 0.225 0.000 0.837 8 G HN 0.576 nan 8.290 nan 0.000 0.470 9 F N 3.547 123.554 119.950 0.094 0.000 2.578 9 F HA 0.582 5.110 4.527 0.000 0.000 0.314 9 F C 0.839 176.619 175.800 -0.033 0.000 1.225 9 F CA 0.050 58.087 58.000 0.062 0.000 1.215 9 F CB 0.561 39.671 39.000 0.183 0.000 1.448 9 F HN 0.765 nan 8.300 nan 0.000 0.548 10 G N 2.106 110.809 108.800 -0.161 0.000 2.687 10 G HA2 0.476 4.437 3.960 0.000 0.000 0.301 10 G HA3 0.476 4.437 3.960 0.000 0.000 0.301 10 G C -0.085 174.718 174.900 -0.162 0.000 1.416 10 G CA -0.583 44.408 45.100 -0.182 0.000 1.005 10 G HN 0.314 nan 8.290 nan 0.000 0.509 11 R N 0.288 120.683 120.500 -0.174 0.000 1.227 11 R HA -0.266 4.074 4.340 0.000 0.000 0.022 11 R C 1.693 177.955 176.300 -0.063 0.000 0.961 11 R CA 2.155 58.211 56.100 -0.073 0.000 1.953 11 R CB -1.478 28.820 30.300 -0.002 0.000 0.169 11 R HN 0.516 nan 8.270 nan 0.000 0.722 12 I N 0.068 120.618 120.570 -0.034 0.000 2.188 12 I HA -0.080 4.090 4.170 0.000 0.000 0.237 12 I C 2.630 178.701 176.117 -0.077 0.000 1.073 12 I CA 2.080 63.379 61.300 -0.001 0.000 1.359 12 I CB -1.721 36.327 38.000 0.080 0.000 1.083 12 I HN 0.562 nan 8.210 nan 0.000 0.412 13 G N 0.898 109.639 108.800 -0.098 0.000 2.475 13 G HA2 -0.249 3.711 3.960 0.000 0.000 0.220 13 G HA3 -0.249 3.711 3.960 0.000 0.000 0.220 13 G C 1.881 176.562 174.900 -0.365 0.000 1.125 13 G CA 0.388 45.402 45.100 -0.143 0.000 0.755 13 G HN 0.303 nan 8.290 nan 0.000 0.565 14 R N -0.875 119.302 120.500 -0.538 0.000 2.073 14 R HA 0.085 4.426 4.340 0.000 0.000 0.229 14 R C 2.552 178.687 176.300 -0.275 0.000 1.120 14 R CA 0.947 56.675 56.100 -0.620 0.000 0.967 14 R CB -0.265 29.703 30.300 -0.554 0.000 0.862 14 R HN 0.297 nan 8.270 nan 0.000 0.436 15 M N 0.146 119.620 119.600 -0.211 0.000 2.288 15 M HA -0.059 4.421 4.480 0.000 0.000 0.266 15 M C 2.297 178.429 176.300 -0.281 0.000 1.072 15 M CA 0.986 56.141 55.300 -0.242 0.000 1.132 15 M CB -0.570 31.913 32.600 -0.194 0.000 1.386 15 M HN -0.083 nan 8.290 nan 0.000 0.432 16 V N -0.006 119.798 119.914 -0.183 0.000 2.270 16 V HA -0.269 3.851 4.120 0.000 0.000 0.245 16 V C 2.220 178.221 176.094 -0.156 0.000 1.043 16 V CA 1.759 63.951 62.300 -0.181 0.000 1.014 16 V CB -0.950 30.811 31.823 -0.104 0.000 0.645 16 V HN 0.302 nan 8.190 nan 0.000 0.447 17 F N 0.924 120.765 119.950 -0.182 0.000 2.065 17 F HA -0.327 4.200 4.527 0.000 0.000 0.298 17 F C 2.666 178.381 175.800 -0.142 0.000 1.112 17 F CA 2.551 60.484 58.000 -0.111 0.000 1.212 17 F CB -0.349 38.657 39.000 0.010 0.000 0.975 17 F HN 0.145 nan 8.300 nan 0.000 0.476 18 Q N 0.174 119.978 119.800 0.007 0.000 2.170 18 Q HA -0.175 4.166 4.340 0.000 0.000 0.203 18 Q C 2.185 178.054 176.000 -0.219 0.000 0.976 18 Q CA 1.374 57.147 55.803 -0.050 0.000 0.858 18 Q CB -0.321 28.413 28.738 -0.008 0.000 0.907 18 Q HN 0.558 nan 8.270 nan 0.000 0.433 19 A N 0.911 123.491 122.820 -0.400 0.000 1.845 19 A HA -0.194 4.126 4.320 0.000 0.000 0.215 19 A C 1.989 179.277 177.584 -0.493 0.000 1.195 19 A CA 1.698 53.366 52.037 -0.615 0.000 0.616 19 A CB -0.912 17.553 19.000 -0.892 0.000 0.832 19 A HN 0.536 nan 8.150 nan 0.000 0.443 20 L N -1.733 119.221 121.223 -0.448 0.000 2.265 20 L HA -0.058 4.282 4.340 0.000 0.000 0.215 20 L C 2.348 178.985 176.870 -0.388 0.000 1.117 20 L CA 1.658 56.262 54.840 -0.393 0.000 0.782 20 L CB -1.764 40.078 42.059 -0.362 0.000 0.914 20 L HN 0.378 nan 8.230 nan 0.000 0.441 21 C N 0.360 119.389 119.300 -0.452 0.000 2.543 21 C HA -0.084 4.376 4.460 0.000 0.000 0.281 21 C C 2.586 177.432 174.990 -0.239 0.000 1.276 21 C CA 1.002 59.762 59.018 -0.429 0.000 1.700 21 C CB -0.716 26.716 27.740 -0.512 0.000 2.093 21 C HN 0.658 nan 8.230 nan 0.000 0.488 22 D N 0.637 120.980 120.400 -0.095 0.000 2.116 22 D HA -0.125 4.515 4.640 0.000 0.000 0.193 22 D C 1.121 177.423 176.300 0.003 0.000 0.998 22 D CA 1.503 55.545 54.000 0.069 0.000 0.836 22 D CB -0.669 40.238 40.800 0.177 0.000 0.951 22 D HN 0.526 nan 8.370 nan 0.000 0.449 23 D N 0.120 120.469 120.400 -0.086 0.000 2.348 23 D HA 0.143 4.783 4.640 0.000 0.000 0.248 23 D C 0.548 176.789 176.300 -0.098 0.000 1.142 23 D CA 0.267 54.215 54.000 -0.087 0.000 0.904 23 D CB -0.588 40.119 40.800 -0.155 0.000 0.901 23 D HN 0.171 nan 8.370 nan 0.000 0.523 24 G N 0.805 109.547 108.800 -0.097 0.000 2.172 24 G HA2 -0.227 3.733 3.960 0.000 0.000 0.244 24 G HA3 -0.227 3.733 3.960 0.000 0.000 0.244 24 G C 0.479 175.306 174.900 -0.122 0.000 0.743 24 G CA 0.117 45.158 45.100 -0.099 0.000 1.146 24 G HN 0.420 nan 8.290 nan 0.000 0.327 25 L N 1.168 122.287 121.223 -0.173 0.000 3.699 25 L HA 0.317 4.657 4.340 0.000 0.000 0.344 25 L C 0.763 177.526 176.870 -0.177 0.000 1.196 25 L CA -0.328 54.416 54.840 -0.160 0.000 1.202 25 L CB 0.382 42.335 42.059 -0.176 0.000 1.592 25 L HN 0.439 nan 8.230 nan 0.000 0.631 26 L N 1.749 122.818 121.223 -0.256 0.000 2.407 26 L HA 0.564 4.904 4.340 0.000 0.000 0.282 26 L C 1.163 177.874 176.870 -0.265 0.000 1.110 26 L CA 0.841 55.493 54.840 -0.312 0.000 0.863 26 L CB 0.099 41.867 42.059 -0.483 0.000 1.207 26 L HN 0.314 nan 8.230 nan 0.000 0.454 27 G N 3.288 112.075 108.800 -0.021 0.000 2.136 27 G HA2 -0.329 3.631 3.960 0.000 0.000 0.242 27 G HA3 -0.329 3.631 3.960 0.000 0.000 0.242 27 G C 0.498 175.476 174.900 0.130 0.000 0.989 27 G CA 0.548 45.779 45.100 0.217 0.000 0.682 27 G HN 0.699 nan 8.290 nan 0.000 0.522 28 N N -0.408 118.308 118.700 0.026 0.000 2.419 28 N HA 0.231 4.971 4.740 0.000 0.000 0.216 28 N C 1.462 176.962 175.510 -0.016 0.000 1.118 28 N CA 1.013 54.068 53.050 0.007 0.000 0.850 28 N CB 0.174 38.655 38.487 -0.010 0.000 1.292 28 N HN 0.526 nan 8.380 nan 0.000 0.467 29 E N -0.286 119.890 120.200 -0.039 0.000 2.550 29 E HA 0.332 4.682 4.350 0.000 0.000 0.206 29 E C -0.274 176.287 176.600 -0.065 0.000 0.845 29 E CA 0.096 56.464 56.400 -0.053 0.000 1.461 29 E CB 1.535 31.192 29.700 -0.072 0.000 1.452 29 E HN 0.076 nan 8.360 nan 0.000 0.780 30 I N 1.752 122.274 120.570 -0.081 0.000 2.474 30 I HA 0.335 4.505 4.170 0.000 0.000 0.294 30 I C -1.071 175.016 176.117 -0.050 0.000 1.005 30 I CA -0.872 60.377 61.300 -0.085 0.000 1.113 30 I CB 1.811 39.731 38.000 -0.134 0.000 1.289 30 I HN -0.128 nan 8.210 nan 0.000 0.436 31 D N 5.477 125.869 120.400 -0.014 0.000 2.408 31 D HA 0.244 4.884 4.640 0.000 0.000 0.261 31 D C -0.768 175.558 176.300 0.044 0.000 1.190 31 D CA -0.349 53.670 54.000 0.031 0.000 0.910 31 D CB 1.333 42.158 40.800 0.041 0.000 1.097 31 D HN 0.105 nan 8.370 nan 0.000 0.522 32 V N 4.385 124.337 119.914 0.064 0.000 2.390 32 V HA 0.017 4.137 4.120 0.000 0.000 0.260 32 V C 1.703 177.865 176.094 0.113 0.000 1.043 32 V CA -0.129 62.239 62.300 0.113 0.000 1.047 32 V CB 0.738 32.704 31.823 0.238 0.000 1.066 32 V HN 0.414 nan 8.190 nan 0.000 0.481 33 V N 4.119 124.085 119.914 0.087 0.000 2.379 33 V HA 0.195 4.315 4.120 0.000 0.000 0.243 33 V C 1.056 177.197 176.094 0.079 0.000 1.035 33 V CA 1.777 64.126 62.300 0.081 0.000 1.035 33 V CB 0.080 31.951 31.823 0.081 0.000 0.673 33 V HN 0.929 nan 8.190 nan 0.000 0.457 34 A N -0.548 122.336 122.820 0.107 0.000 2.556 34 A HA 0.739 5.060 4.320 0.000 0.000 0.294 34 A C -1.012 176.630 177.584 0.096 0.000 1.091 34 A CA -0.159 51.930 52.037 0.086 0.000 0.704 34 A CB 2.050 21.141 19.000 0.151 0.000 1.300 34 A HN 0.483 nan 8.150 nan 0.000 0.406 35 V N -1.205 118.698 119.914 -0.018 0.000 3.046 35 V HA 0.958 5.078 4.120 0.000 0.000 0.316 35 V C -0.353 175.750 176.094 0.014 0.000 1.104 35 V CA -0.574 61.739 62.300 0.022 0.000 1.006 35 V CB 1.205 32.918 31.823 -0.184 0.000 1.058 35 V HN 2.134 nan 8.190 nan 0.000 0.440 36 V N 0.376 120.377 119.914 0.146 0.000 2.733 36 V HA 0.889 5.009 4.120 0.000 0.000 0.306 36 V C -1.364 174.873 176.094 0.239 0.000 1.084 36 V CA 0.167 62.548 62.300 0.135 0.000 0.905 36 V CB 1.362 33.234 31.823 0.082 0.000 1.010 36 V HN 1.255 nan 8.190 nan 0.000 0.424 37 D N 3.542 124.108 120.400 0.277 0.000 2.958 37 D HA 0.510 5.151 4.640 0.000 0.000 0.306 37 D C 0.188 176.611 176.300 0.205 0.000 1.226 37 D CA -0.644 53.517 54.000 0.268 0.000 1.032 37 D CB 1.536 42.519 40.800 0.304 0.000 1.400 37 D HN 0.576 nan 8.370 nan 0.000 0.587 38 M N 2.018 121.717 119.600 0.164 0.000 3.700 38 M HA 0.222 4.702 4.480 0.000 0.000 0.190 38 M C -0.463 175.925 176.300 0.146 0.000 1.422 38 M CA 0.233 55.613 55.300 0.132 0.000 1.646 38 M CB -1.929 30.736 32.600 0.108 0.000 1.154 38 M HN 0.382 nan 8.290 nan 0.000 0.506 39 N N -0.271 118.540 118.700 0.186 0.000 3.802 39 N HA -0.022 4.718 4.740 0.000 0.000 0.249 39 N C -0.778 174.885 175.510 0.255 0.000 1.265 39 N CA -0.253 52.915 53.050 0.198 0.000 0.721 39 N CB 0.159 38.769 38.487 0.205 0.000 1.595 39 N HN 0.014 nan 8.380 nan 0.000 0.364 40 T N -3.785 110.894 114.554 0.208 0.000 3.714 40 T HA 0.217 4.567 4.350 0.000 0.000 0.309 40 T C -1.022 173.748 174.700 0.116 0.000 0.958 40 T CA -0.338 61.826 62.100 0.107 0.000 1.010 40 T CB -0.229 68.650 68.868 0.019 0.000 1.202 40 T HN 0.492 nan 8.240 nan 0.000 0.476 41 D N 1.915 122.474 120.400 0.264 0.000 2.468 41 D HA 0.558 5.199 4.640 0.000 0.000 0.218 41 D C 1.363 177.872 176.300 0.348 0.000 1.155 41 D CA -0.410 53.735 54.000 0.240 0.000 0.924 41 D CB 0.965 41.902 40.800 0.227 0.000 1.029 41 D HN 0.343 nan 8.370 nan 0.000 0.515 42 A N 4.210 127.117 122.820 0.145 0.000 2.178 42 A HA -0.155 4.165 4.320 0.000 0.000 0.218 42 A C 2.053 179.761 177.584 0.207 0.000 1.157 42 A CA 0.991 53.066 52.037 0.063 0.000 0.689 42 A CB -0.062 18.895 19.000 -0.072 0.000 0.787 42 A HN 0.510 nan 8.150 nan 0.000 0.465 43 R N -2.539 118.100 120.500 0.231 0.000 2.127 43 R HA -0.002 4.338 4.340 0.000 0.000 0.217 43 R C 1.966 178.483 176.300 0.361 0.000 1.074 43 R CA 0.911 57.155 56.100 0.240 0.000 0.991 43 R CB -0.331 30.069 30.300 0.166 0.000 0.895 43 R HN 0.579 nan 8.270 nan 0.000 0.450 44 Y N 0.627 121.061 120.300 0.223 0.000 2.165 44 Y HA -0.188 4.362 4.550 0.000 0.000 0.286 44 Y C 1.604 177.635 175.900 0.217 0.000 1.155 44 Y CA 1.053 59.285 58.100 0.219 0.000 1.164 44 Y CB -0.447 38.079 38.460 0.110 0.000 0.978 44 Y HN -0.090 nan 8.280 nan 0.000 0.513 45 F N -0.544 119.462 119.950 0.093 0.000 2.171 45 F HA -0.130 4.397 4.527 0.000 0.000 0.300 45 F C 2.553 178.346 175.800 -0.011 0.000 1.090 45 F CA 1.373 59.336 58.000 -0.062 0.000 1.293 45 F CB -0.777 38.107 39.000 -0.193 0.000 1.013 45 F HN 0.087 nan 8.300 nan 0.000 0.486 46 A N -1.107 121.872 122.820 0.265 0.000 1.929 46 A HA -0.194 4.126 4.320 0.000 0.000 0.216 46 A C 1.994 179.714 177.584 0.226 0.000 1.176 46 A CA 1.128 53.287 52.037 0.204 0.000 0.628 46 A CB -1.273 17.850 19.000 0.204 0.000 0.816 46 A HN 0.457 nan 8.150 nan 0.000 0.444 47 Y N 0.885 121.293 120.300 0.180 0.000 2.097 47 Y HA -0.266 4.284 4.550 0.000 0.000 0.282 47 Y C 2.414 178.411 175.900 0.163 0.000 1.152 47 Y CA 2.267 60.508 58.100 0.234 0.000 1.136 47 Y CB -0.776 37.868 38.460 0.306 0.000 0.975 47 Y HN 0.440 nan 8.280 nan 0.000 0.498 48 Q N -0.625 119.048 119.800 -0.211 0.000 2.197 48 Q HA -0.260 4.080 4.340 0.000 0.000 0.207 48 Q C 2.413 178.296 176.000 -0.194 0.000 0.984 48 Q CA 1.917 57.516 55.803 -0.340 0.000 0.869 48 Q CB -0.242 28.261 28.738 -0.391 0.000 0.906 48 Q HN 0.592 nan 8.270 nan 0.000 0.426 49 M N -0.098 119.443 119.600 -0.097 0.000 2.388 49 M HA -0.096 4.384 4.480 0.000 0.000 0.265 49 M C 1.335 177.504 176.300 -0.219 0.000 1.088 49 M CA 1.214 56.410 55.300 -0.172 0.000 1.134 49 M CB 0.304 32.830 32.600 -0.123 0.000 1.384 49 M HN -0.012 nan 8.290 nan 0.000 0.447 50 K N -1.025 119.308 120.400 -0.111 0.000 2.166 50 K HA 0.008 4.328 4.320 0.000 0.000 0.201 50 K C -0.495 175.895 176.600 -0.349 0.000 1.052 50 K CA 0.669 56.844 56.287 -0.187 0.000 0.969 50 K CB 0.392 32.682 32.500 -0.350 0.000 0.761 50 K HN 0.190 nan 8.250 nan 0.000 0.459 51 Y N 0.602 120.897 120.300 -0.008 0.000 2.331 51 Y HA 0.277 4.827 4.550 0.000 0.000 0.334 51 Y C -0.740 175.125 175.900 -0.059 0.000 0.960 51 Y CA -1.399 56.696 58.100 -0.007 0.000 1.130 51 Y CB 1.530 39.987 38.460 -0.006 0.000 1.164 51 Y HN -0.113 nan 8.280 nan 0.000 0.458 52 D N 1.526 122.009 120.400 0.137 0.000 2.593 52 D HA 0.205 4.845 4.640 0.000 0.000 0.251 52 D C 0.151 176.498 176.300 0.078 0.000 1.140 52 D CA -0.127 53.928 54.000 0.092 0.000 0.855 52 D CB 2.000 42.881 40.800 0.135 0.000 1.267 52 D HN 0.573 nan 8.370 nan 0.000 0.532 53 S N 1.880 117.608 115.700 0.048 0.000 2.387 53 S HA -0.121 4.350 4.470 0.000 0.000 0.230 53 S C 1.794 176.380 174.600 -0.022 0.000 1.035 53 S CA 0.800 59.014 58.200 0.024 0.000 1.014 53 S CB 0.285 63.499 63.200 0.024 0.000 0.836 53 S HN 0.479 nan 8.310 nan 0.000 0.466 54 V N 0.124 119.997 119.914 -0.068 0.000 2.672 54 V HA 0.039 4.159 4.120 0.000 0.000 0.242 54 V C 1.773 177.687 176.094 -0.300 0.000 1.059 54 V CA 0.958 63.121 62.300 -0.229 0.000 1.081 54 V CB -0.273 31.314 31.823 -0.393 0.000 0.752 54 V HN 0.503 nan 8.190 nan 0.000 0.472 55 H N -0.388 118.664 119.070 -0.030 0.000 2.595 55 H HA 0.415 4.972 4.556 0.000 0.000 0.265 55 H C 1.183 176.483 175.328 -0.047 0.000 0.953 55 H CA 1.027 57.023 56.048 -0.086 0.000 1.197 55 H CB 0.905 30.651 29.762 -0.028 0.000 1.438 55 H HN 0.492 nan 8.280 nan 0.000 0.531 56 G N 1.187 110.050 108.800 0.105 0.000 2.549 56 G HA2 -0.195 3.766 3.960 0.000 0.000 0.404 56 G HA3 -0.195 3.766 3.960 0.000 0.000 0.404 56 G C -0.810 174.171 174.900 0.135 0.000 1.292 56 G CA -0.822 44.337 45.100 0.097 0.000 0.935 56 G HN 0.154 nan 8.290 nan 0.000 0.512 57 K N -0.578 119.895 120.400 0.120 0.000 2.270 57 K HA 0.410 4.730 4.320 0.000 0.000 0.276 57 K C -0.015 176.697 176.600 0.187 0.000 1.023 57 K CA -0.472 55.877 56.287 0.102 0.000 0.955 57 K CB 0.665 33.204 32.500 0.065 0.000 0.975 57 K HN 0.345 nan 8.250 nan 0.000 0.471 58 F N 3.134 123.075 119.950 -0.015 0.000 2.543 58 F HA 0.001 4.528 4.527 0.000 0.000 0.375 58 F C 0.742 176.572 175.800 0.050 0.000 1.075 58 F CA -0.336 57.706 58.000 0.070 0.000 1.225 58 F CB 0.510 39.555 39.000 0.076 0.000 1.099 58 F HN 0.275 nan 8.300 nan 0.000 0.561 59 K N 6.271 126.629 120.400 -0.070 0.000 2.911 59 K HA 0.121 4.441 4.320 0.000 0.000 0.239 59 K C -0.341 175.740 176.600 -0.864 0.000 1.090 59 K CA 0.200 56.271 56.287 -0.361 0.000 1.225 59 K CB -0.665 31.654 32.500 -0.302 0.000 1.087 59 K HN 0.636 nan 8.250 nan 0.000 0.464 60 H N -1.542 117.125 119.070 -0.672 0.000 2.966 60 H HA 0.208 4.764 4.556 0.000 0.000 0.330 60 H C -0.423 174.726 175.328 -0.299 0.000 1.292 60 H CA -0.835 54.876 56.048 -0.562 0.000 1.127 60 H CB 1.597 30.861 29.762 -0.831 0.000 1.863 60 H HN 0.025 nan 8.280 nan 0.000 0.543 61 S N 0.997 116.698 115.700 0.001 0.000 2.489 61 S HA 0.473 4.943 4.470 0.000 0.000 0.277 61 S C 0.034 174.715 174.600 0.135 0.000 1.230 61 S CA -0.704 57.532 58.200 0.059 0.000 1.053 61 S CB 0.604 63.836 63.200 0.053 0.000 0.955 61 S HN 0.334 nan 8.310 nan 0.000 0.488 62 V N 2.240 122.255 119.914 0.168 0.000 2.581 62 V HA 0.870 4.990 4.120 0.000 0.000 0.303 62 V C 0.275 176.453 176.094 0.140 0.000 1.041 62 V CA -0.610 61.809 62.300 0.198 0.000 0.907 62 V CB 1.491 33.465 31.823 0.252 0.000 0.994 62 V HN 0.994 nan 8.190 nan 0.000 0.442 63 S N 1.552 117.325 115.700 0.122 0.000 2.625 63 S HA 0.889 5.359 4.470 0.000 0.000 0.271 63 S C -0.627 174.019 174.600 0.077 0.000 1.161 63 S CA 0.046 58.303 58.200 0.093 0.000 0.820 63 S CB 2.352 65.599 63.200 0.079 0.000 1.137 63 S HN 1.175 nan 8.310 nan 0.000 0.470 64 T N -0.563 114.028 114.554 0.062 0.000 2.883 64 T HA 0.894 5.245 4.350 0.000 0.000 0.296 64 T C -0.740 173.977 174.700 0.029 0.000 1.117 64 T CA -0.560 61.565 62.100 0.042 0.000 1.006 64 T CB 1.483 70.383 68.868 0.053 0.000 1.191 64 T HN 0.658 nan 8.240 nan 0.000 0.508 65 T N 0.288 114.849 114.554 0.013 0.000 2.658 65 T HA 0.488 4.838 4.350 0.000 0.000 0.305 65 T C -1.683 173.015 174.700 -0.003 0.000 1.551 65 T CA -1.219 60.886 62.100 0.008 0.000 0.985 65 T CB 1.474 70.348 68.868 0.009 0.000 1.731 65 T HN 0.931 nan 8.240 nan 0.000 0.486 66 K N 0.580 120.978 120.400 -0.003 0.000 2.207 66 K HA 0.679 4.999 4.320 0.000 0.000 0.255 66 K C 1.114 177.707 176.600 -0.012 0.000 0.941 66 K CA -0.809 55.473 56.287 -0.009 0.000 0.825 66 K CB 1.698 34.196 32.500 -0.003 0.000 1.119 66 K HN 0.568 nan 8.250 nan 0.000 0.430 67 S N 2.488 118.177 115.700 -0.018 0.000 2.380 67 S HA -0.225 4.245 4.470 0.000 0.000 0.217 67 S C 0.528 175.122 174.600 -0.010 0.000 1.036 67 S CA 0.837 59.027 58.200 -0.016 0.000 1.050 67 S CB -0.692 62.496 63.200 -0.021 0.000 1.016 67 S HN 0.755 nan 8.310 nan 0.000 0.419 68 K N 1.409 121.803 120.400 -0.010 0.000 2.221 68 K HA 0.570 4.891 4.320 0.000 0.000 0.243 68 K C -3.154 173.443 176.600 -0.005 0.000 0.968 68 K CA -2.303 53.980 56.287 -0.007 0.000 0.846 68 K CB 1.356 33.852 32.500 -0.007 0.000 1.141 68 K HN -0.026 nan 8.250 nan 0.000 0.434 69 P HA 0.074 nan 4.420 nan 0.000 0.236 69 P C -0.827 176.473 177.300 -0.001 0.000 1.709 69 P CA -0.309 62.791 63.100 -0.001 0.000 0.942 69 P CB -0.182 31.517 31.700 -0.000 0.000 1.615 70 S N -2.248 113.450 115.700 -0.002 0.000 2.526 70 S HA 0.261 4.731 4.470 0.000 0.000 0.220 70 S C 0.511 175.110 174.600 -0.002 0.000 1.159 70 S CA -0.377 57.822 58.200 -0.001 0.000 1.196 70 S CB -0.193 63.006 63.200 -0.002 0.000 1.225 70 S HN -0.081 nan 8.310 nan 0.000 0.432 71 V N 0.286 120.199 119.914 -0.001 0.000 3.048 71 V HA 0.536 4.656 4.120 0.000 0.000 0.241 71 V C 1.756 177.851 176.094 0.002 0.000 1.129 71 V CA 1.442 63.741 62.300 -0.002 0.000 1.128 71 V CB 0.394 32.215 31.823 -0.004 0.000 0.849 71 V HN 1.007 nan 8.190 nan 0.000 0.475 72 A N 0.219 123.041 122.820 0.004 0.000 1.567 72 A HA -0.185 4.135 4.320 0.000 0.000 0.210 72 A C 0.498 178.088 177.584 0.011 0.000 0.582 72 A CA 0.831 52.872 52.037 0.007 0.000 1.171 72 A CB -1.133 17.871 19.000 0.007 0.000 1.436 72 A HN 0.532 nan 8.150 nan 0.000 0.715 73 K N 0.810 121.218 120.400 0.013 0.000 2.501 73 K HA 0.553 4.873 4.320 0.000 0.000 0.252 73 K C -1.750 174.861 176.600 0.017 0.000 0.934 73 K CA -0.859 55.440 56.287 0.020 0.000 0.797 73 K CB 1.642 34.159 32.500 0.030 0.000 1.270 73 K HN 0.177 nan 8.250 nan 0.000 0.431 74 D N 2.828 123.240 120.400 0.019 0.000 2.973 74 D HA -0.139 4.501 4.640 0.000 0.000 0.214 74 D C 0.279 176.575 176.300 -0.006 0.000 1.079 74 D CA 1.315 55.321 54.000 0.010 0.000 0.797 74 D CB 0.328 41.142 40.800 0.023 0.000 1.168 74 D HN 0.740 nan 8.370 nan 0.000 0.515 75 D N -1.443 118.937 120.400 -0.033 0.000 2.556 75 D HA 0.019 4.659 4.640 0.000 0.000 0.237 75 D C -0.232 175.999 176.300 -0.114 0.000 1.296 75 D CA -0.373 53.583 54.000 -0.073 0.000 0.807 75 D CB -0.148 40.618 40.800 -0.058 0.000 1.084 75 D HN 0.252 nan 8.370 nan 0.000 0.510 76 T N -0.895 113.606 114.554 -0.088 0.000 2.841 76 T HA 0.508 4.858 4.350 0.000 0.000 0.285 76 T C -0.564 174.085 174.700 -0.085 0.000 0.991 76 T CA -0.909 61.132 62.100 -0.098 0.000 0.966 76 T CB 1.535 70.370 68.868 -0.054 0.000 0.962 76 T HN -0.079 nan 8.240 nan 0.000 0.438 77 L N 3.950 125.095 121.223 -0.130 0.000 2.380 77 L HA 0.461 4.801 4.340 0.000 0.000 0.273 77 L C -0.075 176.796 176.870 0.001 0.000 1.138 77 L CA -0.335 54.456 54.840 -0.082 0.000 0.832 77 L CB 1.272 43.226 42.059 -0.174 0.000 1.124 77 L HN 0.708 nan 8.230 nan 0.000 0.454 78 V N 5.622 125.567 119.914 0.051 0.000 2.315 78 V HA 0.224 4.344 4.120 0.000 0.000 0.265 78 V C -0.130 176.047 176.094 0.138 0.000 1.019 78 V CA -0.649 61.704 62.300 0.089 0.000 0.824 78 V CB 1.405 33.269 31.823 0.067 0.000 1.072 78 V HN 0.427 nan 8.190 nan 0.000 0.448 79 V N 3.821 123.848 119.914 0.189 0.000 2.408 79 V HA 0.310 4.430 4.120 0.000 0.000 0.267 79 V C 1.332 177.540 176.094 0.189 0.000 1.047 79 V CA -0.252 62.187 62.300 0.233 0.000 0.937 79 V CB 0.814 32.858 31.823 0.370 0.000 0.999 79 V HN 0.981 nan 8.190 nan 0.000 0.472 80 N N 3.876 122.667 118.700 0.151 0.000 2.710 80 N HA -0.259 4.481 4.740 0.000 0.000 0.249 80 N C 1.079 176.730 175.510 0.235 0.000 1.059 80 N CA 1.298 54.427 53.050 0.131 0.000 0.720 80 N CB -0.753 37.767 38.487 0.056 0.000 0.983 80 N HN 1.373 nan 8.380 nan 0.000 0.544 81 G N -1.438 107.498 108.800 0.226 0.000 2.238 81 G HA2 -0.245 3.716 3.960 0.000 0.000 0.217 81 G HA3 -0.245 3.716 3.960 0.000 0.000 0.217 81 G C -0.194 174.789 174.900 0.139 0.000 0.996 81 G CA 0.334 45.542 45.100 0.181 0.000 0.632 81 G HN 0.661 nan 8.290 nan 0.000 0.503 82 H N 0.490 119.588 119.070 0.047 0.000 2.472 82 H HA 0.741 5.297 4.556 0.000 0.000 0.335 82 H C 0.524 175.883 175.328 0.051 0.000 1.136 82 H CA -0.413 55.663 56.048 0.046 0.000 1.264 82 H CB 0.784 30.576 29.762 0.050 0.000 1.486 82 H HN 0.228 nan 8.280 nan 0.000 0.517 83 R N 2.554 123.126 120.500 0.121 0.000 2.215 83 R HA 0.353 4.693 4.340 0.000 0.000 0.337 83 R C -0.629 175.709 176.300 0.063 0.000 1.010 83 R CA -0.501 55.640 56.100 0.068 0.000 0.871 83 R CB 0.339 30.653 30.300 0.024 0.000 1.134 83 R HN 0.450 nan 8.270 nan 0.000 0.477 84 I N 3.613 124.207 120.570 0.039 0.000 2.359 84 I HA 0.180 4.350 4.170 0.000 0.000 0.294 84 I C -0.312 175.755 176.117 -0.082 0.000 0.987 84 I CA -0.844 60.453 61.300 -0.006 0.000 1.225 84 I CB 1.304 39.284 38.000 -0.033 0.000 1.366 84 I HN 0.310 nan 8.210 nan 0.000 0.466 85 L N 7.016 128.194 121.223 -0.075 0.000 2.276 85 L HA 0.410 4.750 4.340 0.000 0.000 0.286 85 L C -0.548 176.205 176.870 -0.194 0.000 1.061 85 L CA 0.095 54.871 54.840 -0.107 0.000 0.807 85 L CB 0.645 42.673 42.059 -0.051 0.000 1.177 85 L HN 0.668 nan 8.230 nan 0.000 0.429 86 C N 5.072 124.207 119.300 -0.276 0.000 2.576 86 C HA 0.560 5.020 4.460 0.000 0.000 0.401 86 C C 0.423 175.285 174.990 -0.213 0.000 1.314 86 C CA -0.664 58.116 59.018 -0.397 0.000 1.855 86 C CB -0.213 27.198 27.740 -0.548 0.000 2.537 86 C HN 0.641 nan 8.230 nan 0.000 0.578 87 V N 3.391 123.207 119.914 -0.163 0.000 3.046 87 V HA 0.500 4.621 4.120 0.000 0.000 0.316 87 V C -0.256 175.810 176.094 -0.046 0.000 1.104 87 V CA -0.874 61.370 62.300 -0.093 0.000 1.006 87 V CB 2.186 33.952 31.823 -0.094 0.000 1.058 87 V HN 0.674 nan 8.190 nan 0.000 0.440 88 K N 2.541 122.914 120.400 -0.045 0.000 2.248 88 K HA 0.641 4.961 4.320 0.000 0.000 0.281 88 K C -0.017 176.577 176.600 -0.011 0.000 1.054 88 K CA -0.044 56.238 56.287 -0.008 0.000 0.903 88 K CB 0.725 33.218 32.500 -0.013 0.000 1.077 88 K HN 0.885 nan 8.250 nan 0.000 0.474 89 A N 4.663 127.505 122.820 0.037 0.000 2.540 89 A HA 0.150 4.470 4.320 0.000 0.000 0.239 89 A C -0.408 177.193 177.584 0.028 0.000 1.061 89 A CA 0.179 52.244 52.037 0.047 0.000 0.758 89 A CB 0.091 19.149 19.000 0.097 0.000 0.991 89 A HN 0.700 nan 8.150 nan 0.000 0.502 90 Q N 0.927 120.737 119.800 0.018 0.000 2.377 90 Q HA 0.336 4.676 4.340 0.000 0.000 0.271 90 Q C 0.555 176.605 176.000 0.082 0.000 1.077 90 Q CA -0.687 55.123 55.803 0.012 0.000 0.820 90 Q CB 1.910 30.613 28.738 -0.059 0.000 1.347 90 Q HN 0.851 nan 8.270 nan 0.000 0.444 91 R N 0.538 121.093 120.500 0.091 0.000 2.148 91 R HA 0.018 4.358 4.340 0.000 0.000 0.223 91 R C 0.698 177.134 176.300 0.227 0.000 1.088 91 R CA 0.689 56.877 56.100 0.147 0.000 0.985 91 R CB 0.322 30.674 30.300 0.085 0.000 0.880 91 R HN 0.420 nan 8.270 nan 0.000 0.451 92 N N 0.098 118.876 118.700 0.129 0.000 2.410 92 N HA 0.130 4.870 4.740 0.000 0.000 0.287 92 N C -2.465 173.014 175.510 -0.051 0.000 1.044 92 N CA -1.913 51.208 53.050 0.118 0.000 0.881 92 N CB 2.269 40.799 38.487 0.072 0.000 1.405 92 N HN -0.251 nan 8.380 nan 0.000 0.490 93 P HA 0.083 nan 4.420 nan 0.000 0.237 93 P C 0.777 177.891 177.300 -0.308 0.000 1.178 93 P CA 0.400 63.233 63.100 -0.444 0.000 0.766 93 P CB 0.166 31.272 31.700 -0.990 0.000 0.876 94 A N -0.165 122.554 122.820 -0.169 0.000 2.209 94 A HA -0.088 4.232 4.320 0.000 0.000 0.212 94 A C 1.428 178.951 177.584 -0.103 0.000 1.158 94 A CA 1.115 53.093 52.037 -0.098 0.000 0.742 94 A CB -0.770 18.203 19.000 -0.044 0.000 0.790 94 A HN 0.061 nan 8.150 nan 0.000 0.472 95 D N -0.320 119.997 120.400 -0.140 0.000 2.402 95 D HA 0.169 4.810 4.640 0.000 0.000 0.216 95 D C -0.032 176.134 176.300 -0.224 0.000 1.128 95 D CA -0.040 53.878 54.000 -0.137 0.000 0.833 95 D CB 0.285 41.028 40.800 -0.095 0.000 0.971 95 D HN 0.225 nan 8.370 nan 0.000 0.503 96 L N 2.417 123.425 121.223 -0.357 0.000 2.371 96 L HA 0.165 4.505 4.340 0.000 0.000 0.272 96 L C -1.532 175.032 176.870 -0.510 0.000 1.124 96 L CA -0.980 53.471 54.840 -0.648 0.000 0.816 96 L CB 0.949 42.222 42.059 -1.311 0.000 1.129 96 L HN -0.225 nan 8.230 nan 0.000 0.448 97 P HA -0.031 nan 4.420 nan 0.000 0.254 97 P C 0.999 178.298 177.300 -0.001 0.000 1.631 97 P CA 0.188 63.185 63.100 -0.171 0.000 0.861 97 P CB -0.154 31.467 31.700 -0.132 0.000 1.663 98 W N 0.973 122.280 121.300 0.011 0.000 2.315 98 W HA -0.172 4.488 4.660 0.000 0.000 0.323 98 W C 2.576 179.094 176.519 -0.001 0.000 1.233 98 W CA 0.929 58.281 57.345 0.012 0.000 1.267 98 W CB -1.196 28.282 29.460 0.030 0.000 1.160 98 W HN 0.124 nan 8.180 nan 0.000 0.474 99 G N 0.087 109.038 108.800 0.250 0.000 2.422 99 G HA2 -0.292 3.668 3.960 0.000 0.000 0.218 99 G HA3 -0.292 3.668 3.960 0.000 0.000 0.218 99 G C 1.335 176.291 174.900 0.092 0.000 1.146 99 G CA 1.315 46.495 45.100 0.132 0.000 0.769 99 G HN 0.227 nan 8.290 nan 0.000 0.547 100 K N -0.435 120.015 120.400 0.083 0.000 1.991 100 K HA 0.043 4.363 4.320 0.000 0.000 0.207 100 K C 2.372 179.010 176.600 0.064 0.000 1.045 100 K CA 0.587 56.906 56.287 0.053 0.000 0.937 100 K CB -0.321 32.197 32.500 0.029 0.000 0.720 100 K HN 0.097 nan 8.250 nan 0.000 0.438 101 L N 0.624 121.902 121.223 0.092 0.000 2.137 101 L HA -0.116 4.224 4.340 0.000 0.000 0.213 101 L C 1.565 178.493 176.870 0.095 0.000 1.085 101 L CA 2.438 57.341 54.840 0.105 0.000 0.760 101 L CB -1.061 41.103 42.059 0.174 0.000 0.893 101 L HN 0.750 nan 8.230 nan 0.000 0.434 102 G N -2.135 106.726 108.800 0.101 0.000 2.131 102 G HA2 -0.195 3.765 3.960 0.000 0.000 0.201 102 G HA3 -0.195 3.765 3.960 0.000 0.000 0.201 102 G C 0.153 175.077 174.900 0.039 0.000 1.000 102 G CA 0.035 45.170 45.100 0.059 0.000 0.680 102 G HN 0.156 nan 8.290 nan 0.000 0.514 103 V N 1.043 120.991 119.914 0.056 0.000 2.583 103 V HA 0.459 4.579 4.120 0.000 0.000 0.287 103 V C 1.305 177.310 176.094 -0.149 0.000 1.051 103 V CA 0.832 63.097 62.300 -0.058 0.000 1.010 103 V CB 1.465 33.197 31.823 -0.152 0.000 0.988 103 V HN 0.663 nan 8.190 nan 0.000 0.478 104 E N 3.233 123.318 120.200 -0.193 0.000 2.354 104 E HA 0.084 4.434 4.350 0.000 0.000 0.203 104 E C -0.477 175.820 176.600 -0.506 0.000 0.841 104 E CA -0.092 56.118 56.400 -0.316 0.000 1.046 104 E CB 0.231 29.747 29.700 -0.307 0.000 1.040 104 E HN 0.578 nan 8.360 nan 0.000 0.504 105 Y N 2.395 122.579 120.300 -0.192 0.000 2.353 105 Y HA 0.414 4.964 4.550 0.000 0.000 0.340 105 Y C -0.047 175.658 175.900 -0.324 0.000 0.972 105 Y CA -1.019 56.952 58.100 -0.215 0.000 1.157 105 Y CB 1.917 40.280 38.460 -0.161 0.000 1.157 105 Y HN -0.034 nan 8.280 nan 0.000 0.495 106 V N 5.198 124.930 119.914 -0.304 0.000 2.667 106 V HA 0.676 4.796 4.120 0.000 0.000 0.308 106 V C -0.746 175.182 176.094 -0.278 0.000 1.048 106 V CA -0.872 61.145 62.300 -0.471 0.000 0.928 106 V CB 1.561 32.825 31.823 -0.931 0.000 1.004 106 V HN 0.680 nan 8.190 nan 0.000 0.444 107 I N 4.456 124.900 120.570 -0.210 0.000 2.406 107 I HA 0.511 4.681 4.170 0.000 0.000 0.290 107 I C -0.277 175.804 176.117 -0.060 0.000 0.999 107 I CA -0.472 60.767 61.300 -0.102 0.000 1.124 107 I CB 1.789 39.757 38.000 -0.054 0.000 1.289 107 I HN 0.587 nan 8.210 nan 0.000 0.441 108 E N 4.362 124.552 120.200 -0.016 0.000 2.109 108 E HA 0.357 4.707 4.350 0.000 0.000 0.278 108 E C -0.247 176.423 176.600 0.117 0.000 0.954 108 E CA -0.022 56.413 56.400 0.058 0.000 0.779 108 E CB 1.673 31.434 29.700 0.102 0.000 1.093 108 E HN 0.600 nan 8.360 nan 0.000 0.401 109 S N 0.757 116.541 115.700 0.140 0.000 2.679 109 S HA -0.048 4.422 4.470 0.000 0.000 0.258 109 S C 1.688 176.379 174.600 0.152 0.000 1.068 109 S CA 0.296 58.575 58.200 0.132 0.000 1.115 109 S CB 0.433 63.692 63.200 0.099 0.000 1.078 109 S HN 0.605 nan 8.310 nan 0.000 0.603 110 T N 1.051 115.727 114.554 0.204 0.000 2.607 110 T HA 0.068 4.418 4.350 0.000 0.000 0.267 110 T C 1.826 176.638 174.700 0.187 0.000 1.049 110 T CA 1.793 64.028 62.100 0.225 0.000 1.162 110 T CB -1.032 68.045 68.868 0.348 0.000 0.863 110 T HN 1.055 nan 8.240 nan 0.000 0.424 111 G N 0.217 109.143 108.800 0.209 0.000 2.141 111 G HA2 -0.020 3.940 3.960 0.000 0.000 0.164 111 G HA3 -0.020 3.940 3.960 0.000 0.000 0.164 111 G C 0.282 175.239 174.900 0.095 0.000 1.009 111 G CA 0.055 45.237 45.100 0.136 0.000 0.677 111 G HN 0.520 nan 8.290 nan 0.000 0.508 112 L N -0.909 120.394 121.223 0.134 0.000 3.086 112 L HA 0.571 4.911 4.340 0.000 0.000 0.274 112 L C 0.543 177.077 176.870 -0.561 0.000 1.184 112 L CA 0.211 54.932 54.840 -0.198 0.000 1.002 112 L CB 0.209 42.084 42.059 -0.308 0.000 1.383 112 L HN 0.216 nan 8.230 nan 0.000 0.582 113 F N -1.907 118.101 119.950 0.097 0.000 2.790 113 F HA 0.233 4.760 4.527 0.000 0.000 0.371 113 F C 1.683 177.545 175.800 0.104 0.000 1.293 113 F CA -0.075 57.988 58.000 0.104 0.000 1.205 113 F CB 0.074 39.161 39.000 0.145 0.000 1.047 113 F HN -0.266 nan 8.300 nan 0.000 0.510 114 T N 0.371 115.020 114.554 0.159 0.000 2.759 114 T HA -0.097 4.253 4.350 0.000 0.000 0.269 114 T C 1.069 175.833 174.700 0.107 0.000 1.042 114 T CA 1.122 63.295 62.100 0.121 0.000 1.140 114 T CB -0.140 68.769 68.868 0.069 0.000 0.864 114 T HN 0.104 nan 8.240 nan 0.000 0.455 115 V N 2.067 122.032 119.914 0.086 0.000 2.529 115 V HA 0.216 4.336 4.120 0.000 0.000 0.292 115 V C 1.489 177.650 176.094 0.112 0.000 1.028 115 V CA -0.655 61.692 62.300 0.079 0.000 1.074 115 V CB 0.735 32.588 31.823 0.051 0.000 0.958 115 V HN 0.250 nan 8.190 nan 0.000 0.481 116 K N 3.535 123.995 120.400 0.100 0.000 2.089 116 K HA -0.244 4.076 4.320 0.000 0.000 0.210 116 K C 2.137 178.812 176.600 0.125 0.000 1.048 116 K CA 2.406 58.762 56.287 0.115 0.000 0.926 116 K CB -0.193 32.364 32.500 0.095 0.000 0.714 116 K HN 0.984 nan 8.250 nan 0.000 0.448 117 S N 0.401 116.163 115.700 0.103 0.000 2.368 117 S HA -0.096 4.374 4.470 0.000 0.000 0.224 117 S C 2.248 176.920 174.600 0.121 0.000 1.029 117 S CA 0.907 59.165 58.200 0.097 0.000 0.988 117 S CB -0.556 62.687 63.200 0.072 0.000 0.838 117 S HN 0.447 nan 8.310 nan 0.000 0.462 118 A N 2.597 125.504 122.820 0.145 0.000 1.884 118 A HA 0.056 4.376 4.320 0.000 0.000 0.219 118 A C 2.476 180.231 177.584 0.285 0.000 1.197 118 A CA 2.227 54.403 52.037 0.231 0.000 0.637 118 A CB -1.542 17.596 19.000 0.230 0.000 0.827 118 A HN 0.963 nan 8.150 nan 0.000 0.450 119 A N -1.261 121.731 122.820 0.287 0.000 2.206 119 A HA 0.037 4.357 4.320 0.000 0.000 0.211 119 A C 1.740 179.475 177.584 0.251 0.000 1.158 119 A CA 1.168 53.387 52.037 0.304 0.000 0.761 119 A CB -0.413 18.777 19.000 0.318 0.000 0.801 119 A HN 0.661 nan 8.150 nan 0.000 0.473 120 E N -0.481 119.820 120.200 0.167 0.000 2.427 120 E HA -0.041 4.309 4.350 0.000 0.000 0.196 120 E C 1.965 178.620 176.600 0.091 0.000 1.028 120 E CA 0.401 56.881 56.400 0.134 0.000 0.864 120 E CB -0.164 29.599 29.700 0.106 0.000 0.813 120 E HN 0.630 nan 8.360 nan 0.000 0.514 121 G N 0.479 109.294 108.800 0.025 0.000 2.462 121 G HA2 -0.266 3.694 3.960 0.000 0.000 0.220 121 G HA3 -0.266 3.694 3.960 0.000 0.000 0.220 121 G C 1.210 176.092 174.900 -0.031 0.000 1.121 121 G CA 0.649 45.721 45.100 -0.046 0.000 0.758 121 G HN 0.326 nan 8.290 nan 0.000 0.559 122 H N 0.560 119.710 119.070 0.133 0.000 2.267 122 H HA -0.015 4.541 4.556 0.000 0.000 0.297 122 H C 2.791 178.236 175.328 0.195 0.000 1.080 122 H CA 1.252 57.457 56.048 0.262 0.000 1.278 122 H CB -0.580 29.288 29.762 0.178 0.000 1.365 122 H HN 0.260 nan 8.280 nan 0.000 0.489 123 L N 0.265 121.616 121.223 0.212 0.000 2.064 123 L HA -0.254 4.087 4.340 0.000 0.000 0.216 123 L C 2.748 179.671 176.870 0.089 0.000 1.077 123 L CA 1.665 56.563 54.840 0.097 0.000 0.766 123 L CB -0.415 41.674 42.059 0.050 0.000 0.890 123 L HN 0.167 nan 8.230 nan 0.000 0.435 124 R N 0.349 120.901 120.500 0.087 0.000 2.235 124 R HA -0.079 4.261 4.340 0.000 0.000 0.213 124 R C 1.958 178.301 176.300 0.072 0.000 1.059 124 R CA 1.033 57.166 56.100 0.056 0.000 0.997 124 R CB -0.209 30.110 30.300 0.032 0.000 0.884 124 R HN 0.338 nan 8.270 nan 0.000 0.462 125 G N -1.467 107.417 108.800 0.141 0.000 2.920 125 G HA2 0.189 4.149 3.960 0.000 0.000 0.208 125 G HA3 0.189 4.149 3.960 0.000 0.000 0.208 125 G C 0.839 175.867 174.900 0.213 0.000 1.159 125 G CA 0.314 45.509 45.100 0.158 0.000 0.784 125 G HN 0.521 nan 8.290 nan 0.000 0.535 126 G N -1.111 107.791 108.800 0.169 0.000 2.213 126 G HA2 0.108 4.068 3.960 0.000 0.000 0.226 126 G HA3 0.108 4.068 3.960 0.000 0.000 0.226 126 G C 0.737 175.698 174.900 0.102 0.000 0.992 126 G CA 0.302 45.474 45.100 0.121 0.000 0.632 126 G HN 1.306 nan 8.290 nan 0.000 0.511 127 A N -0.158 122.754 122.820 0.153 0.000 2.475 127 A HA 0.698 5.019 4.320 0.000 0.000 0.239 127 A C 1.267 178.805 177.584 -0.077 0.000 1.087 127 A CA 1.662 53.660 52.037 -0.066 0.000 0.779 127 A CB 0.329 19.192 19.000 -0.228 0.000 1.036 127 A HN 0.864 nan 8.150 nan 0.000 0.506 128 R N -1.165 119.231 120.500 -0.173 0.000 2.470 128 R HA 0.155 4.495 4.340 0.000 0.000 0.210 128 R C -0.600 175.617 176.300 -0.139 0.000 0.873 128 R CA 0.285 56.285 56.100 -0.167 0.000 1.015 128 R CB 0.360 30.521 30.300 -0.233 0.000 1.348 128 R HN 0.605 nan 8.270 nan 0.000 0.650 129 K N 0.936 121.219 120.400 -0.196 0.000 2.501 129 K HA 0.358 4.678 4.320 0.000 0.000 0.252 129 K C -1.539 175.040 176.600 -0.035 0.000 0.934 129 K CA -0.702 55.553 56.287 -0.053 0.000 0.797 129 K CB 2.741 35.200 32.500 -0.068 0.000 1.270 129 K HN -0.125 nan 8.250 nan 0.000 0.431 130 V N 2.167 122.107 119.914 0.042 0.000 2.495 130 V HA 0.405 4.526 4.120 0.000 0.000 0.298 130 V C -0.560 175.559 176.094 0.043 0.000 1.031 130 V CA -0.931 61.373 62.300 0.007 0.000 0.871 130 V CB 2.128 33.986 31.823 0.058 0.000 0.988 130 V HN 0.452 nan 8.190 nan 0.000 0.432 131 V N 6.464 126.380 119.914 0.003 0.000 2.357 131 V HA 0.454 4.575 4.120 0.000 0.000 0.284 131 V C -0.032 176.086 176.094 0.040 0.000 1.018 131 V CA -0.400 61.914 62.300 0.023 0.000 0.841 131 V CB 1.613 33.423 31.823 -0.022 0.000 0.991 131 V HN 0.671 nan 8.190 nan 0.000 0.437 132 I N 4.556 125.179 120.570 0.088 0.000 2.322 132 I HA 0.121 4.291 4.170 0.000 0.000 0.292 132 I C 1.228 177.426 176.117 0.135 0.000 1.060 132 I CA 0.122 61.493 61.300 0.119 0.000 1.309 132 I CB 1.552 39.636 38.000 0.140 0.000 1.415 132 I HN 0.741 nan 8.210 nan 0.000 0.492 133 S N 5.420 121.209 115.700 0.148 0.000 3.033 133 S HA 0.551 5.021 4.470 0.000 0.000 0.258 133 S C 0.175 174.947 174.600 0.287 0.000 1.207 133 S CA -0.194 58.144 58.200 0.229 0.000 1.248 133 S CB -0.371 62.957 63.200 0.214 0.000 0.932 133 S HN 0.758 nan 8.310 nan 0.000 0.472 134 A N 0.610 123.562 122.820 0.221 0.000 2.549 134 A HA 0.633 4.953 4.320 0.000 0.000 0.291 134 A C -3.384 174.269 177.584 0.115 0.000 1.034 134 A CA -1.443 50.679 52.037 0.141 0.000 0.655 134 A CB -0.152 18.898 19.000 0.084 0.000 1.299 134 A HN 0.232 nan 8.150 nan 0.000 0.427 135 P HA 0.334 nan 4.420 nan 0.000 0.258 135 P C -0.086 177.251 177.300 0.062 0.000 1.187 135 P CA 1.006 64.141 63.100 0.058 0.000 0.767 135 P CB 0.537 32.253 31.700 0.027 0.000 0.770 136 A N 3.566 126.427 122.820 0.069 0.000 2.256 136 A HA 0.724 5.044 4.320 0.000 0.000 0.318 136 A C 0.130 177.745 177.584 0.052 0.000 1.103 136 A CA -0.235 51.846 52.037 0.073 0.000 0.860 136 A CB 0.757 19.813 19.000 0.092 0.000 1.182 136 A HN 0.500 nan 8.150 nan 0.000 0.501 137 S N -0.976 114.755 115.700 0.053 0.000 2.542 137 S HA 0.662 5.132 4.470 0.000 0.000 0.293 137 S C 0.152 174.777 174.600 0.042 0.000 1.089 137 S CA 0.197 58.420 58.200 0.038 0.000 0.961 137 S CB 1.305 64.522 63.200 0.028 0.000 1.062 137 S HN 2.670 nan 8.310 nan 0.000 0.483 138 G N 0.583 109.402 108.800 0.032 0.000 2.325 138 G HA2 0.355 4.315 3.960 0.000 0.000 0.248 138 G HA3 0.355 4.315 3.960 0.000 0.000 0.248 138 G C 1.095 176.018 174.900 0.039 0.000 1.108 138 G CA 0.321 45.442 45.100 0.034 0.000 0.881 138 G HN 2.488 nan 8.290 nan 0.000 0.494 139 G N -1.855 106.963 108.800 0.030 0.000 2.137 139 G HA2 0.217 4.177 3.960 0.000 0.000 0.237 139 G HA3 0.217 4.177 3.960 0.000 0.000 0.237 139 G C 0.791 175.714 174.900 0.039 0.000 1.002 139 G CA 1.064 46.181 45.100 0.028 0.000 0.702 139 G HN 2.354 nan 8.290 nan 0.000 0.515 140 A N -0.283 122.566 122.820 0.047 0.000 2.401 140 A HA 0.686 5.006 4.320 0.000 0.000 0.259 140 A C 0.613 178.212 177.584 0.026 0.000 1.103 140 A CA 0.495 52.570 52.037 0.062 0.000 0.789 140 A CB 0.564 19.615 19.000 0.085 0.000 1.035 140 A HN 0.888 nan 8.150 nan 0.000 0.491 141 K N 1.691 122.104 120.400 0.023 0.000 2.368 141 K HA 0.300 4.621 4.320 0.000 0.000 0.282 141 K C -0.356 176.149 176.600 -0.160 0.000 1.035 141 K CA 0.570 56.799 56.287 -0.098 0.000 0.973 141 K CB 0.251 32.706 32.500 -0.076 0.000 0.957 141 K HN 0.573 nan 8.250 nan 0.000 0.474 142 T N 5.069 119.455 114.554 -0.281 0.000 2.795 142 T HA 0.504 4.854 4.350 0.000 0.000 0.282 142 T C -0.745 173.703 174.700 -0.419 0.000 0.980 142 T CA -0.303 61.675 62.100 -0.204 0.000 1.012 142 T CB 0.125 68.942 68.868 -0.086 0.000 0.936 142 T HN 0.342 nan 8.240 nan 0.000 0.457 143 F N 1.187 121.159 119.950 0.036 0.000 2.561 143 F HA 0.694 5.222 4.527 0.000 0.000 0.321 143 F C -0.149 175.653 175.800 0.004 0.000 1.065 143 F CA -1.119 56.896 58.000 0.025 0.000 0.934 143 F CB 1.870 40.880 39.000 0.016 0.000 1.215 143 F HN 0.156 nan 8.300 nan 0.000 0.471 144 V N 3.956 123.989 119.914 0.198 0.000 2.501 144 V HA 0.179 4.300 4.120 0.000 0.000 0.277 144 V C -0.288 175.826 176.094 0.034 0.000 1.004 144 V CA -0.875 61.473 62.300 0.080 0.000 0.862 144 V CB 1.198 33.050 31.823 0.047 0.000 1.035 144 V HN 0.632 nan 8.190 nan 0.000 0.448 145 M N 2.970 122.528 119.600 -0.070 0.000 2.274 145 M HA 0.075 4.555 4.480 0.000 0.000 0.377 145 M C 1.502 177.652 176.300 -0.251 0.000 1.428 145 M CA 1.825 56.957 55.300 -0.279 0.000 0.907 145 M CB -0.744 31.649 32.600 -0.345 0.000 1.974 145 M HN 1.076 nan 8.290 nan 0.000 0.479 146 G N 2.885 111.489 108.800 -0.327 0.000 2.148 146 G HA2 -0.179 3.781 3.960 0.000 0.000 0.254 146 G HA3 -0.179 3.781 3.960 0.000 0.000 0.254 146 G C 0.515 175.355 174.900 -0.100 0.000 0.981 146 G CA 0.256 45.293 45.100 -0.105 0.000 0.670 146 G HN 0.585 nan 8.290 nan 0.000 0.528 147 V N -0.092 119.807 119.914 -0.025 0.000 3.350 147 V HA 0.254 4.375 4.120 0.000 0.000 0.246 147 V C 1.206 177.323 176.094 0.038 0.000 1.363 147 V CA 1.400 63.600 62.300 -0.166 0.000 1.162 147 V CB 0.543 32.303 31.823 -0.105 0.000 0.947 147 V HN 0.804 nan 8.190 nan 0.000 0.454 148 N N -0.287 118.512 118.700 0.165 0.000 2.297 148 N HA -0.060 4.680 4.740 0.000 0.000 0.244 148 N C 0.929 176.595 175.510 0.261 0.000 1.412 148 N CA 0.114 53.256 53.050 0.153 0.000 0.837 148 N CB -0.675 37.889 38.487 0.128 0.000 1.336 148 N HN 0.598 nan 8.380 nan 0.000 0.508 149 H N -0.646 118.475 119.070 0.084 0.000 2.561 149 H HA 0.193 4.749 4.556 0.000 0.000 0.278 149 H C 0.306 175.611 175.328 -0.038 0.000 1.014 149 H CA 0.332 56.342 56.048 -0.064 0.000 1.211 149 H CB -0.084 29.406 29.762 -0.453 0.000 1.365 149 H HN 0.133 nan 8.280 nan 0.000 0.594 150 N N 0.827 119.360 118.700 -0.280 0.000 2.353 150 N HA -0.058 4.683 4.740 0.000 0.000 0.185 150 N C 0.682 176.257 175.510 0.108 0.000 1.098 150 N CA 0.034 53.020 53.050 -0.107 0.000 0.872 150 N CB 0.094 38.444 38.487 -0.227 0.000 0.970 150 N HN 0.315 nan 8.380 nan 0.000 0.467 151 N N 0.082 118.922 118.700 0.234 0.000 2.550 151 N HA -0.123 4.617 4.740 0.000 0.000 0.186 151 N C 0.058 175.814 175.510 0.409 0.000 1.110 151 N CA 0.112 53.330 53.050 0.279 0.000 0.912 151 N CB -0.377 38.258 38.487 0.247 0.000 0.968 151 N HN 0.291 nan 8.380 nan 0.000 0.448 152 Y N 2.152 122.654 120.300 0.337 0.000 2.729 152 Y HA 0.022 4.572 4.550 0.000 0.000 0.331 152 Y C 0.123 176.078 175.900 0.091 0.000 1.208 152 Y CA -0.327 57.869 58.100 0.160 0.000 1.521 152 Y CB -0.100 38.241 38.460 -0.200 0.000 1.233 152 Y HN -0.086 nan 8.280 nan 0.000 0.539 153 N N 8.785 127.148 118.700 -0.562 0.000 2.564 153 N HA 0.324 5.064 4.740 0.000 0.000 0.248 153 N C -2.369 172.641 175.510 -0.834 0.000 0.986 153 N CA -2.588 50.129 53.050 -0.555 0.000 0.921 153 N CB 1.645 40.005 38.487 -0.212 0.000 1.136 153 N HN 0.296 nan 8.380 nan 0.000 0.509 154 P HA -0.110 nan 4.420 nan 0.000 0.220 154 P C 1.081 178.214 177.300 -0.279 0.000 1.144 154 P CA 0.944 63.729 63.100 -0.526 0.000 0.800 154 P CB 0.487 32.047 31.700 -0.233 0.000 0.772 155 R N -0.790 119.557 120.500 -0.256 0.000 2.161 155 R HA -0.013 4.327 4.340 0.000 0.000 0.213 155 R C 1.922 178.122 176.300 -0.166 0.000 1.055 155 R CA 1.298 57.322 56.100 -0.128 0.000 0.996 155 R CB -0.350 29.896 30.300 -0.090 0.000 0.901 155 R HN -0.027 nan 8.270 nan 0.000 0.456 156 E N -0.413 119.632 120.200 -0.258 0.000 2.228 156 E HA 0.110 4.461 4.350 0.000 0.000 0.197 156 E C -0.458 175.991 176.600 -0.252 0.000 0.909 156 E CA 0.518 56.812 56.400 -0.178 0.000 0.911 156 E CB 0.384 30.027 29.700 -0.094 0.000 0.887 156 E HN 0.169 nan 8.360 nan 0.000 0.481 157 Q N 0.947 120.610 119.800 -0.228 0.000 2.349 157 Q HA 0.223 4.564 4.340 0.000 0.000 0.254 157 Q C 0.033 175.957 176.000 -0.128 0.000 0.980 157 Q CA -0.015 55.775 55.803 -0.022 0.000 0.924 157 Q CB 0.966 29.911 28.738 0.346 0.000 1.209 157 Q HN 0.360 nan 8.270 nan 0.000 0.445 158 H N 0.399 119.575 119.070 0.177 0.000 2.594 158 H HA 0.232 4.788 4.556 0.000 0.000 0.274 158 H C -0.027 175.379 175.328 0.130 0.000 0.982 158 H CA 0.258 56.390 56.048 0.140 0.000 1.228 158 H CB 1.407 31.221 29.762 0.086 0.000 1.447 158 H HN 0.223 nan 8.280 nan 0.000 0.485 159 V N 3.569 123.626 119.914 0.239 0.000 2.409 159 V HA 0.332 4.452 4.120 0.000 0.000 0.291 159 V C 0.070 176.272 176.094 0.179 0.000 1.020 159 V CA -0.618 61.794 62.300 0.186 0.000 0.848 159 V CB 1.753 33.678 31.823 0.171 0.000 0.990 159 V HN 0.153 nan 8.190 nan 0.000 0.430 160 V N 2.290 122.310 119.914 0.177 0.000 3.141 160 V HA 0.946 5.066 4.120 0.000 0.000 0.312 160 V C -0.491 175.704 176.094 0.168 0.000 1.157 160 V CA -0.650 61.775 62.300 0.208 0.000 1.041 160 V CB 2.286 34.300 31.823 0.320 0.000 1.071 160 V HN 0.751 nan 8.190 nan 0.000 0.441 161 S N 0.604 116.408 115.700 0.173 0.000 2.526 161 S HA 0.473 4.944 4.470 0.000 0.000 0.293 161 S C -0.000 174.697 174.600 0.162 0.000 1.092 161 S CA -0.403 57.884 58.200 0.145 0.000 0.980 161 S CB 1.605 64.875 63.200 0.116 0.000 1.048 161 S HN 1.043 nan 8.310 nan 0.000 0.483 162 N N 2.922 121.706 118.700 0.140 0.000 2.362 162 N HA 0.404 5.144 4.740 0.000 0.000 0.204 162 N C 0.514 176.142 175.510 0.197 0.000 1.166 162 N CA 0.835 53.948 53.050 0.106 0.000 0.831 162 N CB -0.438 38.010 38.487 -0.065 0.000 1.008 162 N HN 1.066 nan 8.380 nan 0.000 0.472 163 A N -0.964 121.970 122.820 0.189 0.000 6.365 163 A HA -0.153 4.167 4.320 0.000 0.000 0.240 163 A C 0.522 178.244 177.584 0.231 0.000 2.238 163 A CA 0.533 52.672 52.037 0.170 0.000 0.699 163 A CB -2.094 16.986 19.000 0.134 0.000 0.959 163 A HN 0.805 nan 8.150 nan 0.000 0.362 164 S N -1.634 114.132 115.700 0.110 0.000 2.690 164 S HA 0.546 5.017 4.470 0.000 0.000 0.285 164 S C 1.522 176.067 174.600 -0.092 0.000 1.135 164 S CA 0.435 58.603 58.200 -0.054 0.000 1.020 164 S CB 0.753 63.918 63.200 -0.058 0.000 1.159 164 S HN 2.378 nan 8.310 nan 0.000 0.534 165 C N -1.019 118.131 119.300 -0.249 0.000 2.522 165 C HA 0.149 4.609 4.460 0.000 0.000 0.280 165 C C 2.655 177.612 174.990 -0.055 0.000 1.303 165 C CA 0.870 59.844 59.018 -0.073 0.000 1.709 165 C CB -2.025 25.711 27.740 -0.006 0.000 2.071 165 C HN 0.857 nan 8.230 nan 0.000 0.492 166 T N 1.757 116.295 114.554 -0.026 0.000 2.759 166 T HA -0.144 4.206 4.350 0.000 0.000 0.269 166 T C 1.823 176.403 174.700 -0.200 0.000 1.042 166 T CA 2.488 64.489 62.100 -0.165 0.000 1.140 166 T CB -0.703 68.182 68.868 0.029 0.000 0.864 166 T HN 0.687 nan 8.240 nan 0.000 0.455 167 T N 2.094 116.595 114.554 -0.089 0.000 2.867 167 T HA -0.030 4.320 4.350 0.000 0.000 0.268 167 T C 1.890 176.561 174.700 -0.049 0.000 1.057 167 T CA 0.634 62.702 62.100 -0.054 0.000 1.136 167 T CB -0.241 68.622 68.868 -0.008 0.000 0.874 167 T HN 0.390 nan 8.240 nan 0.000 0.466 168 N N 0.329 119.014 118.700 -0.025 0.000 2.512 168 N HA -0.042 4.698 4.740 0.000 0.000 0.183 168 N C 1.917 177.361 175.510 -0.110 0.000 1.073 168 N CA 0.437 53.481 53.050 -0.011 0.000 0.911 168 N CB -0.111 38.447 38.487 0.118 0.000 0.964 168 N HN 0.389 nan 8.380 nan 0.000 0.447 169 C N -0.078 119.061 119.300 -0.268 0.000 2.541 169 C HA 0.153 4.613 4.460 0.000 0.000 0.284 169 C C 2.547 177.421 174.990 -0.194 0.000 1.341 169 C CA -0.076 58.743 59.018 -0.331 0.000 1.732 169 C CB -0.957 26.300 27.740 -0.804 0.000 2.126 169 C HN 0.324 nan 8.230 nan 0.000 0.505 170 L N 2.121 123.238 121.223 -0.177 0.000 2.156 170 L HA 0.217 4.557 4.340 0.000 0.000 0.208 170 L C 2.546 179.374 176.870 -0.070 0.000 1.095 170 L CA 2.304 57.078 54.840 -0.109 0.000 0.770 170 L CB -0.931 41.073 42.059 -0.091 0.000 0.914 170 L HN 0.379 nan 8.230 nan 0.000 0.439 171 A N 0.540 123.328 122.820 -0.053 0.000 1.851 171 A HA -0.130 4.190 4.320 0.000 0.000 0.216 171 A C 0.157 177.747 177.584 0.010 0.000 1.195 171 A CA 2.086 54.115 52.037 -0.014 0.000 0.622 171 A CB -2.172 16.825 19.000 -0.005 0.000 0.831 171 A HN 0.431 nan 8.150 nan 0.000 0.444 172 P HA -0.154 nan 4.420 nan 0.000 0.216 172 P C 1.474 178.795 177.300 0.034 0.000 1.150 172 P CA 0.835 63.939 63.100 0.007 0.000 0.843 172 P CB -0.093 31.588 31.700 -0.032 0.000 0.787 173 L N -0.888 120.322 121.223 -0.022 0.000 2.017 173 L HA -0.135 4.206 4.340 0.000 0.000 0.208 173 L C 2.334 179.150 176.870 -0.091 0.000 1.073 173 L CA 1.794 56.594 54.840 -0.068 0.000 0.745 173 L CB -1.334 40.672 42.059 -0.088 0.000 0.894 173 L HN -0.150 nan 8.230 nan 0.000 0.432 174 V N -1.655 118.218 119.914 -0.069 0.000 2.809 174 V HA -0.255 3.865 4.120 0.000 0.000 0.256 174 V C 2.368 178.461 176.094 -0.001 0.000 1.080 174 V CA 1.417 63.667 62.300 -0.083 0.000 1.102 174 V CB -0.759 31.026 31.823 -0.062 0.000 0.705 174 V HN 0.579 nan 8.190 nan 0.000 0.475 175 H N 0.759 119.815 119.070 -0.022 0.000 2.293 175 H HA -0.155 4.401 4.556 0.000 0.000 0.300 175 H C 2.232 177.599 175.328 0.066 0.000 1.082 175 H CA 2.455 58.520 56.048 0.029 0.000 1.308 175 H CB -0.062 29.735 29.762 0.058 0.000 1.375 175 H HN 0.256 nan 8.280 nan 0.000 0.495 176 V N -0.108 119.907 119.914 0.169 0.000 2.809 176 V HA -0.081 4.039 4.120 0.000 0.000 0.256 176 V C 2.150 178.323 176.094 0.132 0.000 1.080 176 V CA 1.339 63.747 62.300 0.181 0.000 1.102 176 V CB -0.632 31.332 31.823 0.235 0.000 0.705 176 V HN 0.472 nan 8.190 nan 0.000 0.475 177 L N -0.241 121.007 121.223 0.042 0.000 2.042 177 L HA -0.121 4.219 4.340 0.000 0.000 0.210 177 L C 2.645 179.605 176.870 0.150 0.000 1.076 177 L CA 1.929 56.811 54.840 0.070 0.000 0.749 177 L CB -0.410 41.542 42.059 -0.178 0.000 0.893 177 L HN 0.319 nan 8.230 nan 0.000 0.432 178 V N -0.920 119.003 119.914 0.015 0.000 2.535 178 V HA -0.156 3.964 4.120 0.000 0.000 0.246 178 V C 2.506 178.554 176.094 -0.077 0.000 1.045 178 V CA 1.132 63.418 62.300 -0.023 0.000 1.058 178 V CB -0.252 31.529 31.823 -0.070 0.000 0.689 178 V HN 0.308 nan 8.190 nan 0.000 0.461 179 K N 0.298 120.612 120.400 -0.143 0.000 2.025 179 K HA -0.104 4.216 4.320 0.000 0.000 0.207 179 K C 1.824 178.355 176.600 -0.116 0.000 1.049 179 K CA 1.185 57.358 56.287 -0.190 0.000 0.933 179 K CB -0.154 32.182 32.500 -0.273 0.000 0.714 179 K HN 0.407 nan 8.250 nan 0.000 0.438 180 E N -0.250 119.933 120.200 -0.029 0.000 2.494 180 E HA 0.022 4.373 4.350 0.000 0.000 0.193 180 E C 0.502 176.899 176.600 -0.339 0.000 1.074 180 E CA 0.428 56.764 56.400 -0.107 0.000 0.867 180 E CB 0.012 29.755 29.700 0.071 0.000 0.924 180 E HN 0.487 nan 8.360 nan 0.000 0.502 181 G N 1.170 109.843 108.800 -0.212 0.000 2.225 181 G HA2 -0.291 3.669 3.960 0.000 0.000 0.264 181 G HA3 -0.291 3.669 3.960 0.000 0.000 0.264 181 G C 0.374 175.111 174.900 -0.273 0.000 1.060 181 G CA 0.326 45.293 45.100 -0.221 0.000 0.833 181 G HN 0.290 nan 8.290 nan 0.000 0.498 182 F N 0.490 120.450 119.950 0.017 0.000 2.383 182 F HA 0.452 4.980 4.527 0.000 0.000 0.287 182 F C 1.954 177.827 175.800 0.120 0.000 1.069 182 F CA 1.206 59.248 58.000 0.070 0.000 1.402 182 F CB -0.069 38.978 39.000 0.080 0.000 1.116 182 F HN 1.020 nan 8.300 nan 0.000 0.549 183 G N 1.497 110.466 108.800 0.282 0.000 2.733 183 G HA2 -0.145 3.815 3.960 0.000 0.000 0.686 183 G HA3 -0.145 3.815 3.960 0.000 0.000 0.686 183 G C -0.880 174.185 174.900 0.275 0.000 1.373 183 G CA -0.580 44.641 45.100 0.201 0.000 0.838 183 G HN 0.183 nan 8.290 nan 0.000 0.588 184 I N 1.728 122.417 120.570 0.199 0.000 2.521 184 I HA 0.257 4.427 4.170 0.000 0.000 0.277 184 I C 1.401 177.627 176.117 0.180 0.000 1.054 184 I CA -0.022 61.430 61.300 0.254 0.000 1.117 184 I CB 0.866 38.948 38.000 0.137 0.000 1.217 184 I HN 0.838 nan 8.210 nan 0.000 0.469 185 S N 3.213 119.022 115.700 0.182 0.000 2.402 185 S HA -0.033 4.437 4.470 0.000 0.000 0.229 185 S C 0.875 175.541 174.600 0.111 0.000 1.021 185 S CA 1.112 59.383 58.200 0.120 0.000 0.974 185 S CB 0.205 63.465 63.200 0.099 0.000 0.800 185 S HN 0.715 nan 8.310 nan 0.000 0.484 186 T N -1.368 113.273 114.554 0.144 0.000 2.786 186 T HA 0.598 4.948 4.350 0.000 0.000 0.316 186 T C -1.248 173.552 174.700 0.166 0.000 1.503 186 T CA -0.069 62.106 62.100 0.125 0.000 1.019 186 T CB 1.358 70.285 68.868 0.098 0.000 1.415 186 T HN 0.744 nan 8.240 nan 0.000 0.496 187 G N 1.442 110.319 108.800 0.129 0.000 2.732 187 G HA2 0.662 4.622 3.960 0.000 0.000 0.296 187 G HA3 0.662 4.622 3.960 0.000 0.000 0.296 187 G C -2.210 172.744 174.900 0.090 0.000 1.448 187 G CA -0.540 44.643 45.100 0.138 0.000 0.911 187 G HN 0.753 nan 8.290 nan 0.000 0.528 188 L N 0.629 121.904 121.223 0.087 0.000 2.354 188 L HA 0.881 5.221 4.340 0.000 0.000 0.264 188 L C -0.195 176.704 176.870 0.048 0.000 1.008 188 L CA -1.105 53.770 54.840 0.059 0.000 0.819 188 L CB 2.518 44.616 42.059 0.064 0.000 1.339 188 L HN 0.821 nan 8.230 nan 0.000 0.420 189 M N -0.011 119.608 119.600 0.032 0.000 2.470 189 M HA 0.669 5.149 4.480 0.000 0.000 0.285 189 M C -1.283 175.033 176.300 0.027 0.000 1.213 189 M CA -0.160 55.156 55.300 0.026 0.000 0.901 189 M CB 2.264 34.871 32.600 0.012 0.000 1.718 189 M HN 0.239 nan 8.290 nan 0.000 0.469 190 T N 1.339 115.920 114.554 0.046 0.000 2.841 190 T HA 0.719 5.069 4.350 0.000 0.000 0.283 190 T C -1.158 173.591 174.700 0.081 0.000 1.000 190 T CA -0.546 61.597 62.100 0.072 0.000 0.977 190 T CB 1.712 70.680 68.868 0.167 0.000 0.979 190 T HN 0.832 nan 8.240 nan 0.000 0.446 191 T N 2.265 116.878 114.554 0.098 0.000 2.792 191 T HA 0.528 4.879 4.350 0.000 0.000 0.280 191 T C -0.589 174.223 174.700 0.186 0.000 0.990 191 T CA -0.563 61.622 62.100 0.142 0.000 0.960 191 T CB 0.453 69.437 68.868 0.194 0.000 0.939 191 T HN 0.309 nan 8.240 nan 0.000 0.439 192 V N 7.380 127.382 119.914 0.148 0.000 2.389 192 V HA 0.344 4.464 4.120 0.000 0.000 0.264 192 V C 0.349 176.511 176.094 0.113 0.000 1.049 192 V CA -0.618 61.777 62.300 0.159 0.000 0.932 192 V CB 0.296 32.161 31.823 0.070 0.000 1.011 192 V HN 0.825 nan 8.190 nan 0.000 0.475 193 H N 2.829 121.938 119.070 0.065 0.000 2.524 193 H HA 0.457 5.013 4.556 0.000 0.000 0.353 193 H C -0.168 175.161 175.328 0.001 0.000 1.136 193 H CA -0.417 55.641 56.048 0.016 0.000 1.193 193 H CB 2.221 32.011 29.762 0.046 0.000 1.558 193 H HN 0.606 nan 8.280 nan 0.000 0.515 194 S N 2.788 118.323 115.700 -0.275 0.000 2.593 194 S HA 0.093 4.563 4.470 0.000 0.000 0.269 194 S C -0.544 174.084 174.600 0.047 0.000 1.334 194 S CA -0.511 57.568 58.200 -0.202 0.000 1.015 194 S CB 0.090 63.077 63.200 -0.355 0.000 0.912 194 S HN 0.450 nan 8.310 nan 0.000 0.541 195 Y N 0.302 120.664 120.300 0.102 0.000 2.314 195 Y HA 0.582 5.132 4.550 0.000 0.000 0.334 195 Y C 0.756 176.722 175.900 0.110 0.000 1.266 195 Y CA -1.029 57.141 58.100 0.116 0.000 1.391 195 Y CB -0.398 38.106 38.460 0.074 0.000 1.306 195 Y HN 0.590 nan 8.280 nan 0.000 0.558 196 T N -2.360 112.392 114.554 0.330 0.000 2.910 196 T HA 0.645 4.995 4.350 0.000 0.000 0.287 196 T C 1.026 175.831 174.700 0.176 0.000 1.050 196 T CA -0.627 61.605 62.100 0.221 0.000 1.011 196 T CB 1.323 70.284 68.868 0.153 0.000 1.195 196 T HN 0.945 nan 8.240 nan 0.000 0.540 197 A N 0.580 123.476 122.820 0.127 0.000 2.084 197 A HA -0.036 4.284 4.320 0.000 0.000 0.221 197 A C 2.141 179.766 177.584 0.069 0.000 1.161 197 A CA 2.175 54.267 52.037 0.091 0.000 0.653 197 A CB -1.601 17.442 19.000 0.072 0.000 0.802 197 A HN 1.139 nan 8.150 nan 0.000 0.457 198 T N -3.525 111.070 114.554 0.068 0.000 3.086 198 T HA 0.285 4.635 4.350 0.000 0.000 0.250 198 T C 0.753 175.479 174.700 0.043 0.000 1.074 198 T CA 0.112 62.241 62.100 0.048 0.000 0.988 198 T CB -0.005 68.887 68.868 0.039 0.000 0.988 198 T HN 0.454 nan 8.240 nan 0.000 0.530 199 Q N 1.039 120.870 119.800 0.051 0.000 2.308 199 Q HA 0.421 4.761 4.340 0.000 0.000 0.207 199 Q C -0.201 175.794 176.000 -0.009 0.000 1.035 199 Q CA -0.321 55.496 55.803 0.023 0.000 1.008 199 Q CB 0.662 29.413 28.738 0.021 0.000 1.168 199 Q HN 0.175 nan 8.270 nan 0.000 0.565 200 K N -0.056 120.325 120.400 -0.031 0.000 2.259 200 K HA 0.245 4.565 4.320 0.000 0.000 0.249 200 K C 0.607 177.160 176.600 -0.079 0.000 0.942 200 K CA -0.196 56.066 56.287 -0.041 0.000 0.816 200 K CB 1.614 34.099 32.500 -0.025 0.000 1.155 200 K HN 0.856 nan 8.250 nan 0.000 0.428 201 T N -2.271 112.239 114.554 -0.074 0.000 2.737 201 T HA -0.062 4.288 4.350 0.000 0.000 0.265 201 T C 1.271 175.930 174.700 -0.068 0.000 1.038 201 T CA 0.908 62.954 62.100 -0.090 0.000 1.144 201 T CB -0.383 68.448 68.868 -0.062 0.000 0.866 201 T HN 0.448 nan 8.240 nan 0.000 0.434 202 V N -0.607 119.279 119.914 -0.046 0.000 2.881 202 V HA 0.532 4.652 4.120 0.000 0.000 0.316 202 V C -0.941 175.133 176.094 -0.033 0.000 1.070 202 V CA -1.508 60.770 62.300 -0.036 0.000 0.976 202 V CB 1.277 33.083 31.823 -0.029 0.000 1.038 202 V HN 0.061 nan 8.190 nan 0.000 0.446 203 D N 2.773 123.155 120.400 -0.030 0.000 2.819 203 D HA 0.342 4.982 4.640 0.000 0.000 0.236 203 D C 0.518 176.797 176.300 -0.035 0.000 1.181 203 D CA 1.692 55.674 54.000 -0.030 0.000 0.855 203 D CB 0.523 41.304 40.800 -0.031 0.000 1.146 203 D HN 1.058 nan 8.370 nan 0.000 0.540 204 G N 0.669 109.449 108.800 -0.033 0.000 3.212 204 G HA2 0.544 4.504 3.960 0.000 0.000 0.188 204 G HA3 0.544 4.504 3.960 0.000 0.000 0.188 204 G C -0.936 173.938 174.900 -0.043 0.000 1.254 204 G CA -0.452 44.628 45.100 -0.033 0.000 0.957 204 G HN 0.311 nan 8.290 nan 0.000 0.596 205 V N 0.877 120.773 119.914 -0.031 0.000 2.334 205 V HA 0.610 4.730 4.120 0.000 0.000 0.281 205 V C -0.175 175.918 176.094 -0.002 0.000 1.016 205 V CA -0.377 61.903 62.300 -0.034 0.000 0.832 205 V CB 1.119 32.925 31.823 -0.029 0.000 0.999 205 V HN 0.600 nan 8.190 nan 0.000 0.439 206 S N 3.729 119.437 115.700 0.013 0.000 2.312 206 S HA 0.203 4.673 4.470 0.000 0.000 0.173 206 S C 0.358 175.052 174.600 0.157 0.000 1.488 206 S CA -0.235 58.008 58.200 0.070 0.000 1.239 206 S CB 1.427 64.674 63.200 0.077 0.000 1.215 206 S HN 0.533 nan 8.310 nan 0.000 0.438 207 V N 4.727 124.730 119.914 0.148 0.000 3.380 207 V HA 0.076 4.196 4.120 0.000 0.000 0.268 207 V C 1.689 177.972 176.094 0.316 0.000 1.168 207 V CA 1.370 63.826 62.300 0.261 0.000 1.156 207 V CB -0.290 31.629 31.823 0.160 0.000 0.785 207 V HN 0.599 nan 8.190 nan 0.000 0.487 208 K N 0.073 120.586 120.400 0.187 0.000 2.108 208 K HA 0.088 4.408 4.320 0.000 0.000 0.204 208 K C 0.659 177.303 176.600 0.073 0.000 1.036 208 K CA 0.644 56.985 56.287 0.090 0.000 0.965 208 K CB -0.159 32.369 32.500 0.047 0.000 0.804 208 K HN 0.388 nan 8.250 nan 0.000 0.454 209 D N 0.153 120.628 120.400 0.124 0.000 2.485 209 D HA 0.044 4.684 4.640 0.000 0.000 0.229 209 D C 0.469 176.924 176.300 0.258 0.000 1.101 209 D CA -0.485 53.584 54.000 0.116 0.000 0.906 209 D CB 0.136 40.973 40.800 0.062 0.000 1.019 209 D HN -0.053 nan 8.370 nan 0.000 0.516 210 W N 2.499 123.796 121.300 -0.004 0.000 2.321 210 W HA -0.075 4.585 4.660 0.000 0.000 0.306 210 W C 1.947 178.467 176.519 0.002 0.000 1.217 210 W CA 0.522 57.867 57.345 -0.001 0.000 1.257 210 W CB -0.510 28.950 29.460 -0.000 0.000 1.145 210 W HN 0.443 nan 8.180 nan 0.000 0.509 211 R N -0.594 120.045 120.500 0.232 0.000 2.316 211 R HA -0.002 4.338 4.340 0.000 0.000 0.202 211 R C 2.168 178.524 176.300 0.094 0.000 1.029 211 R CA 0.968 57.149 56.100 0.135 0.000 1.018 211 R CB -0.601 29.759 30.300 0.102 0.000 0.888 211 R HN 0.187 nan 8.270 nan 0.000 0.471 212 G N -1.190 107.666 108.800 0.093 0.000 2.887 212 G HA2 -0.038 3.923 3.960 0.000 0.000 0.211 212 G HA3 -0.038 3.923 3.960 0.000 0.000 0.211 212 G C 1.167 176.097 174.900 0.049 0.000 1.152 212 G CA 0.279 45.418 45.100 0.065 0.000 0.769 212 G HN 0.360 nan 8.290 nan 0.000 0.541 213 G N 0.369 109.199 108.800 0.049 0.000 2.712 213 G HA2 0.048 4.009 3.960 0.000 0.000 0.212 213 G HA3 0.048 4.009 3.960 0.000 0.000 0.212 213 G C 0.931 175.833 174.900 0.002 0.000 1.142 213 G CA -0.428 44.683 45.100 0.018 0.000 0.789 213 G HN 0.125 nan 8.290 nan 0.000 0.535 214 R N 0.799 121.307 120.500 0.014 0.000 2.679 214 R HA 0.294 4.634 4.340 0.000 0.000 0.268 214 R C 0.539 176.835 176.300 -0.007 0.000 1.044 214 R CA -0.110 55.993 56.100 0.006 0.000 1.105 214 R CB 0.085 30.399 30.300 0.024 0.000 0.989 214 R HN 0.118 nan 8.270 nan 0.000 0.447 215 A N 1.986 124.795 122.820 -0.018 0.000 2.561 215 A HA 0.204 4.524 4.320 0.000 0.000 0.251 215 A C 1.394 178.949 177.584 -0.048 0.000 1.062 215 A CA 0.681 52.695 52.037 -0.038 0.000 0.761 215 A CB 0.024 19.003 19.000 -0.035 0.000 0.986 215 A HN 0.836 nan 8.150 nan 0.000 0.510 216 A N 2.981 125.740 122.820 -0.101 0.000 1.930 216 A HA 0.207 4.527 4.320 0.000 0.000 0.217 216 A C 1.912 179.411 177.584 -0.141 0.000 1.175 216 A CA 1.836 53.788 52.037 -0.143 0.000 0.627 216 A CB -0.283 18.536 19.000 -0.301 0.000 0.815 216 A HN 1.773 nan 8.150 nan 0.000 0.443 217 A N -1.387 121.335 122.820 -0.164 0.000 2.460 217 A HA 0.592 4.912 4.320 0.000 0.000 0.258 217 A C 1.204 178.789 177.584 0.002 0.000 1.300 217 A CA -0.110 51.885 52.037 -0.069 0.000 0.913 217 A CB -0.131 18.805 19.000 -0.106 0.000 1.031 217 A HN 0.377 nan 8.150 nan 0.000 0.512 218 L N -0.973 120.249 121.223 -0.001 0.000 2.817 218 L HA 0.279 4.619 4.340 0.000 0.000 0.248 218 L C -0.278 176.610 176.870 0.029 0.000 1.133 218 L CA 0.127 54.975 54.840 0.013 0.000 0.935 218 L CB 0.181 42.241 42.059 0.001 0.000 1.266 218 L HN 0.304 nan 8.230 nan 0.000 0.535 219 N N 0.169 118.894 118.700 0.043 0.000 2.262 219 N HA 0.502 5.242 4.740 0.000 0.000 0.295 219 N C -0.982 174.578 175.510 0.083 0.000 1.161 219 N CA -0.466 52.618 53.050 0.056 0.000 0.767 219 N CB 3.124 41.642 38.487 0.051 0.000 1.499 219 N HN -0.109 nan 8.380 nan 0.000 0.476 220 I N 2.251 122.873 120.570 0.087 0.000 2.330 220 I HA 0.393 4.563 4.170 0.000 0.000 0.289 220 I C -0.271 175.947 176.117 0.169 0.000 1.001 220 I CA -0.414 60.959 61.300 0.122 0.000 1.193 220 I CB 0.937 38.978 38.000 0.068 0.000 1.345 220 I HN 0.254 nan 8.210 nan 0.000 0.461 221 I N 8.414 129.107 120.570 0.205 0.000 2.390 221 I HA 0.320 4.490 4.170 0.000 0.000 0.283 221 I C -2.413 173.805 176.117 0.169 0.000 1.016 221 I CA -2.075 59.326 61.300 0.169 0.000 1.151 221 I CB 1.379 39.449 38.000 0.116 0.000 1.293 221 I HN 0.202 nan 8.210 nan 0.000 0.458 222 P HA 0.077 nan 4.420 nan 0.000 0.267 222 P C -0.318 176.914 177.300 -0.112 0.000 1.209 222 P CA 0.421 63.473 63.100 -0.080 0.000 0.763 222 P CB 0.921 32.626 31.700 0.007 0.000 0.816 223 S N 1.899 117.475 115.700 -0.205 0.000 2.811 223 S HA 0.790 5.261 4.470 0.000 0.000 0.311 223 S C -0.703 173.803 174.600 -0.157 0.000 1.152 223 S CA -0.454 57.668 58.200 -0.129 0.000 0.864 223 S CB 1.008 64.157 63.200 -0.084 0.000 1.226 223 S HN 0.447 nan 8.310 nan 0.000 0.541 224 T N -0.722 113.767 114.554 -0.109 0.000 2.942 224 T HA 0.752 5.102 4.350 0.000 0.000 0.289 224 T C -0.610 174.038 174.700 -0.086 0.000 1.044 224 T CA -0.668 61.374 62.100 -0.098 0.000 1.023 224 T CB 1.486 70.309 68.868 -0.075 0.000 1.123 224 T HN 0.577 nan 8.240 nan 0.000 0.512 225 T N -0.298 114.212 114.554 -0.073 0.000 3.172 225 T HA 0.561 4.911 4.350 0.000 0.000 0.320 225 T C 0.934 175.606 174.700 -0.046 0.000 1.085 225 T CA -0.086 61.976 62.100 -0.064 0.000 1.052 225 T CB 0.913 69.743 68.868 -0.064 0.000 1.107 225 T HN 0.965 nan 8.240 nan 0.000 0.458 226 G N 1.930 110.706 108.800 -0.041 0.000 2.985 226 G HA2 0.344 4.305 3.960 0.000 0.000 0.209 226 G HA3 0.344 4.305 3.960 0.000 0.000 0.209 226 G C 1.556 176.441 174.900 -0.025 0.000 1.165 226 G CA 0.663 45.745 45.100 -0.029 0.000 0.776 226 G HN 0.915 nan 8.290 nan 0.000 0.541 227 A N 1.412 124.215 122.820 -0.029 0.000 1.883 227 A HA 0.164 4.484 4.320 0.000 0.000 0.217 227 A C 2.777 180.347 177.584 -0.023 0.000 1.186 227 A CA 2.299 54.320 52.037 -0.027 0.000 0.624 227 A CB -0.755 18.226 19.000 -0.032 0.000 0.822 227 A HN 0.661 nan 8.150 nan 0.000 0.444 228 A N -0.637 122.170 122.820 -0.021 0.000 1.855 228 A HA -0.144 4.176 4.320 0.000 0.000 0.215 228 A C 2.079 179.657 177.584 -0.011 0.000 1.191 228 A CA 1.974 54.001 52.037 -0.016 0.000 0.613 228 A CB -0.592 18.402 19.000 -0.011 0.000 0.829 228 A HN 0.514 nan 8.150 nan 0.000 0.442 229 K N -0.585 119.808 120.400 -0.011 0.000 2.030 229 K HA -0.296 4.024 4.320 0.000 0.000 0.222 229 K C 2.185 178.780 176.600 -0.008 0.000 1.056 229 K CA 1.932 58.213 56.287 -0.009 0.000 0.957 229 K CB -0.445 32.048 32.500 -0.012 0.000 0.727 229 K HN 0.449 nan 8.250 nan 0.000 0.452 230 A N 0.424 123.238 122.820 -0.010 0.000 1.986 230 A HA -0.174 4.146 4.320 0.000 0.000 0.220 230 A C 2.244 179.824 177.584 -0.007 0.000 1.171 230 A CA 1.955 53.987 52.037 -0.008 0.000 0.640 230 A CB -0.730 18.267 19.000 -0.005 0.000 0.811 230 A HN 0.199 nan 8.150 nan 0.000 0.451 231 V N -0.051 119.859 119.914 -0.006 0.000 2.324 231 V HA -0.277 3.843 4.120 0.000 0.000 0.250 231 V C 2.799 178.894 176.094 0.002 0.000 1.060 231 V CA 2.085 64.384 62.300 -0.002 0.000 1.042 231 V CB -1.565 30.255 31.823 -0.005 0.000 0.650 231 V HN 0.639 nan 8.190 nan 0.000 0.450 232 G N -1.118 107.682 108.800 -0.001 0.000 2.450 232 G HA2 -0.280 3.680 3.960 0.000 0.000 0.220 232 G HA3 -0.280 3.680 3.960 0.000 0.000 0.220 232 G C 1.584 176.481 174.900 -0.005 0.000 1.130 232 G CA 1.067 46.167 45.100 -0.000 0.000 0.760 232 G HN 0.448 nan 8.290 nan 0.000 0.557 233 M N -0.356 119.236 119.600 -0.012 0.000 2.200 233 M HA 0.018 4.498 4.480 0.000 0.000 0.265 233 M C 2.541 178.822 176.300 -0.032 0.000 1.066 233 M CA 0.800 56.085 55.300 -0.026 0.000 1.127 233 M CB 0.009 32.590 32.600 -0.033 0.000 1.379 233 M HN 0.140 nan 8.290 nan 0.000 0.420 234 V N -0.121 119.783 119.914 -0.017 0.000 2.599 234 V HA 0.022 4.142 4.120 0.000 0.000 0.245 234 V C 0.993 177.102 176.094 0.024 0.000 1.046 234 V CA 1.001 63.299 62.300 -0.005 0.000 1.065 234 V CB 0.296 32.126 31.823 0.012 0.000 0.703 234 V HN 0.289 nan 8.190 nan 0.000 0.464 235 I N 1.080 121.666 120.570 0.027 0.000 2.537 235 I HA 0.241 4.411 4.170 0.000 0.000 0.276 235 I C -2.072 174.054 176.117 0.016 0.000 1.063 235 I CA -1.411 59.910 61.300 0.036 0.000 1.144 235 I CB 2.035 40.064 38.000 0.048 0.000 1.252 235 I HN 0.140 nan 8.210 nan 0.000 0.480 236 P HA -0.094 nan 4.420 nan 0.000 0.225 236 P C 1.686 178.989 177.300 0.005 0.000 1.156 236 P CA 0.687 63.789 63.100 0.002 0.000 0.787 236 P CB 0.287 31.985 31.700 -0.002 0.000 0.802 237 S N 0.085 115.788 115.700 0.005 0.000 2.428 237 S HA -0.198 4.272 4.470 0.000 0.000 0.240 237 S C 1.514 176.120 174.600 0.010 0.000 1.036 237 S CA 2.238 60.441 58.200 0.004 0.000 1.009 237 S CB -1.289 61.910 63.200 -0.001 0.000 0.803 237 S HN 0.365 nan 8.310 nan 0.000 0.486 238 T N -1.684 112.877 114.554 0.011 0.000 3.182 238 T HA 0.385 4.735 4.350 0.000 0.000 0.277 238 T C 0.184 174.892 174.700 0.014 0.000 1.013 238 T CA -0.521 61.588 62.100 0.015 0.000 0.900 238 T CB -0.023 68.853 68.868 0.014 0.000 1.098 238 T HN 0.364 nan 8.240 nan 0.000 0.543 239 Q N 0.752 120.558 119.800 0.010 0.000 2.386 239 Q HA 0.395 4.735 4.340 0.000 0.000 0.282 239 Q C 1.522 177.529 176.000 0.011 0.000 1.050 239 Q CA 1.438 57.246 55.803 0.007 0.000 0.918 239 Q CB 0.089 28.830 28.738 0.004 0.000 1.266 239 Q HN 0.641 nan 8.270 nan 0.000 0.423 240 G N 1.963 110.769 108.800 0.009 0.000 2.205 240 G HA2 -0.365 3.595 3.960 0.000 0.000 0.269 240 G HA3 -0.365 3.595 3.960 0.000 0.000 0.269 240 G C 0.559 175.470 174.900 0.019 0.000 0.977 240 G CA 0.971 46.078 45.100 0.012 0.000 0.652 240 G HN 0.647 nan 8.290 nan 0.000 0.539 241 K N -0.897 119.517 120.400 0.024 0.000 2.358 241 K HA 0.486 4.806 4.320 0.000 0.000 0.197 241 K C 0.625 177.250 176.600 0.042 0.000 1.025 241 K CA 0.032 56.341 56.287 0.037 0.000 1.104 241 K CB 0.697 33.224 32.500 0.045 0.000 0.855 241 K HN 0.369 nan 8.250 nan 0.000 0.531 242 L N -0.392 120.848 121.223 0.029 0.000 2.354 242 L HA 0.462 4.802 4.340 0.000 0.000 0.264 242 L C -0.302 176.579 176.870 0.017 0.000 1.008 242 L CA -0.520 54.337 54.840 0.027 0.000 0.819 242 L CB 2.492 44.561 42.059 0.017 0.000 1.339 242 L HN -0.179 nan 8.230 nan 0.000 0.420 243 T N -0.014 114.550 114.554 0.017 0.000 2.686 243 T HA 0.736 5.086 4.350 0.000 0.000 0.308 243 T C -1.271 173.431 174.700 0.003 0.000 1.667 243 T CA 0.118 62.221 62.100 0.005 0.000 0.987 243 T CB 1.693 70.563 68.868 0.004 0.000 1.652 243 T HN 1.026 nan 8.240 nan 0.000 0.496 244 G N 0.875 109.668 108.800 -0.012 0.000 2.320 244 G HA2 0.560 4.520 3.960 0.000 0.000 0.296 244 G HA3 0.560 4.520 3.960 0.000 0.000 0.296 244 G C -1.558 173.312 174.900 -0.050 0.000 1.306 244 G CA -0.095 44.993 45.100 -0.020 0.000 0.836 244 G HN 1.047 nan 8.290 nan 0.000 0.517 245 M N -1.203 118.352 119.600 -0.074 0.000 2.704 245 M HA 0.934 5.414 4.480 0.000 0.000 0.284 245 M C -0.583 175.614 176.300 -0.172 0.000 1.275 245 M CA -1.135 54.076 55.300 -0.148 0.000 0.811 245 M CB 2.077 34.539 32.600 -0.230 0.000 1.741 245 M HN 1.660 nan 8.290 nan 0.000 0.458 246 A N 0.830 123.501 122.820 -0.250 0.000 2.401 246 A HA 0.886 5.206 4.320 0.000 0.000 0.310 246 A C -1.932 175.443 177.584 -0.348 0.000 1.075 246 A CA -0.522 51.407 52.037 -0.181 0.000 0.746 246 A CB 1.158 20.102 19.000 -0.093 0.000 1.277 246 A HN 0.696 nan 8.150 nan 0.000 0.425 247 F N 2.275 122.260 119.950 0.058 0.000 2.434 247 F HA 0.417 4.944 4.527 0.000 0.000 0.355 247 F C 0.726 176.580 175.800 0.090 0.000 1.115 247 F CA -0.508 57.528 58.000 0.060 0.000 1.010 247 F CB 1.467 40.496 39.000 0.047 0.000 1.234 247 F HN 0.458 nan 8.300 nan 0.000 0.439 248 R N 2.632 123.280 120.500 0.247 0.000 2.491 248 R HA 0.554 4.894 4.340 0.000 0.000 0.283 248 R C -0.326 176.109 176.300 0.224 0.000 1.072 248 R CA -0.268 55.971 56.100 0.231 0.000 1.048 248 R CB 1.297 31.712 30.300 0.192 0.000 0.983 248 R HN 0.528 nan 8.270 nan 0.000 0.450 249 V N -0.005 120.029 119.914 0.199 0.000 3.102 249 V HA 0.523 4.643 4.120 0.000 0.000 0.312 249 V C -2.546 173.676 176.094 0.212 0.000 1.135 249 V CA -2.666 59.733 62.300 0.166 0.000 1.022 249 V CB 2.469 34.355 31.823 0.106 0.000 1.056 249 V HN 0.462 nan 8.190 nan 0.000 0.436 250 P HA 0.241 nan 4.420 nan 0.000 0.235 250 P C -0.302 177.114 177.300 0.194 0.000 1.765 250 P CA 0.490 63.791 63.100 0.334 0.000 1.034 250 P CB -0.760 31.064 31.700 0.206 0.000 1.984 251 T N -3.174 111.340 114.554 -0.067 0.000 2.900 251 T HA 0.639 4.989 4.350 0.000 0.000 0.295 251 T C 0.927 175.140 174.700 -0.813 0.000 1.044 251 T CA -0.788 61.140 62.100 -0.286 0.000 0.995 251 T CB 2.191 70.967 68.868 -0.153 0.000 1.072 251 T HN -0.054 nan 8.240 nan 0.000 0.473 252 A N 1.107 123.548 122.820 -0.633 0.000 2.072 252 A HA 0.377 4.698 4.320 0.000 0.000 0.216 252 A C 0.610 177.973 177.584 -0.370 0.000 1.156 252 A CA 0.695 52.344 52.037 -0.647 0.000 0.701 252 A CB -0.445 18.409 19.000 -0.242 0.000 0.816 252 A HN 0.868 nan 8.150 nan 0.000 0.458 253 D N -2.924 117.301 120.400 -0.291 0.000 2.623 253 D HA 0.446 5.086 4.640 0.000 0.000 0.241 253 D C -1.083 175.101 176.300 -0.193 0.000 1.241 253 D CA 0.364 54.240 54.000 -0.207 0.000 0.788 253 D CB 1.744 42.442 40.800 -0.169 0.000 1.413 253 D HN 0.470 nan 8.370 nan 0.000 0.429 254 V N 0.289 120.089 119.914 -0.190 0.000 3.471 254 V HA 0.075 4.195 4.120 0.000 0.000 0.497 254 V C -0.330 175.563 176.094 -0.335 0.000 0.682 254 V CA 0.234 62.414 62.300 -0.200 0.000 2.046 254 V CB -1.171 30.628 31.823 -0.039 0.000 2.481 254 V HN 0.697 nan 8.190 nan 0.000 0.506 255 S N 0.867 116.245 115.700 -0.536 0.000 2.705 255 S HA 0.934 5.404 4.470 0.000 0.000 0.280 255 S C -0.694 173.626 174.600 -0.466 0.000 1.174 255 S CA -0.174 57.659 58.200 -0.611 0.000 0.823 255 S CB 2.411 65.001 63.200 -1.016 0.000 1.162 255 S HN 1.913 nan 8.310 nan 0.000 0.487 256 V N 1.068 120.826 119.914 -0.260 0.000 2.932 256 V HA 0.705 4.825 4.120 0.000 0.000 0.307 256 V C -1.747 174.324 176.094 -0.039 0.000 1.147 256 V CA -0.446 61.692 62.300 -0.270 0.000 0.951 256 V CB 1.985 33.334 31.823 -0.790 0.000 1.031 256 V HN 0.702 nan 8.190 nan 0.000 0.426 257 V N 4.465 124.346 119.914 -0.055 0.000 2.435 257 V HA 0.527 4.647 4.120 0.000 0.000 0.290 257 V C -0.705 175.333 176.094 -0.093 0.000 1.030 257 V CA -0.380 61.906 62.300 -0.024 0.000 0.881 257 V CB 1.786 33.597 31.823 -0.020 0.000 0.983 257 V HN 0.935 nan 8.190 nan 0.000 0.445 258 D N 4.289 124.662 120.400 -0.046 0.000 2.458 258 D HA 0.327 4.967 4.640 0.000 0.000 0.258 258 D C -0.784 175.513 176.300 -0.004 0.000 1.134 258 D CA -0.350 53.626 54.000 -0.040 0.000 0.915 258 D CB 1.105 41.890 40.800 -0.025 0.000 1.028 258 D HN 0.355 nan 8.370 nan 0.000 0.508 259 L N 2.877 124.102 121.223 0.002 0.000 2.292 259 L HA 0.559 4.899 4.340 0.000 0.000 0.284 259 L C -0.589 176.332 176.870 0.085 0.000 1.065 259 L CA 0.130 54.989 54.840 0.032 0.000 0.806 259 L CB 1.592 43.652 42.059 0.002 0.000 1.175 259 L HN 0.171 nan 8.230 nan 0.000 0.431 260 T N 6.869 121.473 114.554 0.084 0.000 2.833 260 T HA 0.604 4.954 4.350 0.000 0.000 0.297 260 T C -0.812 173.960 174.700 0.119 0.000 1.015 260 T CA -0.126 61.989 62.100 0.025 0.000 0.963 260 T CB 0.297 69.119 68.868 -0.078 0.000 0.955 260 T HN 0.462 nan 8.240 nan 0.000 0.449 261 F N 1.606 121.484 119.950 -0.119 0.000 2.650 261 F HA 0.846 5.373 4.527 0.000 0.000 0.320 261 F C -1.666 174.146 175.800 0.019 0.000 1.091 261 F CA -2.046 55.944 58.000 -0.017 0.000 0.962 261 F CB 0.968 39.985 39.000 0.029 0.000 1.363 261 F HN 0.319 nan 8.300 nan 0.000 0.482 262 I N 2.336 122.879 120.570 -0.044 0.000 2.404 262 I HA 0.639 4.810 4.170 0.000 0.000 0.293 262 I C 0.141 176.273 176.117 0.025 0.000 0.992 262 I CA -1.044 60.204 61.300 -0.087 0.000 1.149 262 I CB 1.583 39.635 38.000 0.087 0.000 1.315 262 I HN 0.969 nan 8.210 nan 0.000 0.446 263 A N 4.014 126.827 122.820 -0.012 0.000 2.287 263 A HA 0.380 4.700 4.320 0.000 0.000 0.273 263 A C 0.943 178.646 177.584 0.197 0.000 1.091 263 A CA -0.180 52.007 52.037 0.250 0.000 0.817 263 A CB 0.674 19.905 19.000 0.385 0.000 1.069 263 A HN 0.749 nan 8.150 nan 0.000 0.492 264 T N -0.487 114.200 114.554 0.220 0.000 3.054 264 T HA 0.112 4.462 4.350 0.000 0.000 0.259 264 T C 0.767 175.538 174.700 0.118 0.000 1.092 264 T CA 1.230 63.417 62.100 0.144 0.000 1.121 264 T CB -0.295 68.650 68.868 0.128 0.000 0.912 264 T HN 0.799 nan 8.240 nan 0.000 0.489 265 R N -0.040 120.552 120.500 0.154 0.000 2.764 265 R HA 0.479 4.819 4.340 0.000 0.000 0.270 265 R C -2.068 174.331 176.300 0.166 0.000 1.014 265 R CA -0.913 55.261 56.100 0.124 0.000 0.904 265 R CB 0.790 31.142 30.300 0.087 0.000 1.236 265 R HN -0.230 nan 8.270 nan 0.000 0.466 266 D N 2.166 122.641 120.400 0.126 0.000 2.344 266 D HA 0.189 4.829 4.640 0.000 0.000 0.253 266 D C -0.213 176.194 176.300 0.179 0.000 1.255 266 D CA 0.427 54.511 54.000 0.139 0.000 0.894 266 D CB 1.332 42.184 40.800 0.087 0.000 1.067 266 D HN 0.573 nan 8.370 nan 0.000 0.492 267 T N -0.598 114.119 114.554 0.273 0.000 2.688 267 T HA 0.702 5.052 4.350 0.000 0.000 0.249 267 T C 0.260 175.113 174.700 0.255 0.000 0.944 267 T CA -0.784 61.472 62.100 0.259 0.000 1.058 267 T CB 0.967 69.995 68.868 0.267 0.000 1.673 267 T HN 0.315 nan 8.240 nan 0.000 0.565 268 S N -1.092 114.699 115.700 0.152 0.000 2.579 268 S HA 0.519 4.990 4.470 0.000 0.000 0.272 268 S C 0.421 174.954 174.600 -0.113 0.000 1.141 268 S CA -0.751 57.533 58.200 0.141 0.000 0.843 268 S CB 1.345 64.609 63.200 0.107 0.000 1.122 268 S HN 0.485 nan 8.310 nan 0.000 0.468 269 I N 1.429 121.978 120.570 -0.035 0.000 2.493 269 I HA -0.000 4.170 4.170 0.000 0.000 0.254 269 I C 2.050 178.101 176.117 -0.111 0.000 1.160 269 I CA 1.456 62.647 61.300 -0.182 0.000 1.445 269 I CB -0.513 37.506 38.000 0.032 0.000 1.086 269 I HN 0.665 nan 8.210 nan 0.000 0.433 270 K N 0.778 121.160 120.400 -0.030 0.000 2.032 270 K HA -0.200 4.121 4.320 0.000 0.000 0.209 270 K C 1.949 178.529 176.600 -0.034 0.000 1.048 270 K CA 1.908 58.186 56.287 -0.014 0.000 0.927 270 K CB -0.446 32.065 32.500 0.018 0.000 0.712 270 K HN 0.542 nan 8.250 nan 0.000 0.441 271 E N 0.281 120.466 120.200 -0.026 0.000 2.106 271 E HA -0.080 4.270 4.350 0.000 0.000 0.192 271 E C 2.161 178.720 176.600 -0.068 0.000 0.984 271 E CA 0.740 57.154 56.400 0.023 0.000 0.806 271 E CB -0.126 29.657 29.700 0.138 0.000 0.750 271 E HN 0.283 nan 8.360 nan 0.000 0.458 272 I N 1.399 121.784 120.570 -0.308 0.000 2.252 272 I HA -0.221 3.949 4.170 0.000 0.000 0.245 272 I C 2.322 178.197 176.117 -0.403 0.000 1.102 272 I CA 1.184 62.124 61.300 -0.600 0.000 1.385 272 I CB -0.365 37.190 38.000 -0.742 0.000 1.064 272 I HN 0.074 nan 8.210 nan 0.000 0.414 273 D N 1.402 121.652 120.400 -0.249 0.000 2.088 273 D HA -0.212 4.428 4.640 0.000 0.000 0.191 273 D C 2.204 178.370 176.300 -0.223 0.000 0.992 273 D CA 1.995 55.890 54.000 -0.175 0.000 0.831 273 D CB 0.005 40.798 40.800 -0.012 0.000 0.973 273 D HN 0.259 nan 8.370 nan 0.000 0.447 274 A N 0.907 123.647 122.820 -0.133 0.000 1.859 274 A HA -0.163 4.158 4.320 0.000 0.000 0.218 274 A C 2.521 180.045 177.584 -0.099 0.000 1.209 274 A CA 3.429 55.407 52.037 -0.098 0.000 0.639 274 A CB -1.659 17.323 19.000 -0.029 0.000 0.835 274 A HN 0.439 nan 8.150 nan 0.000 0.450 275 A N -0.619 122.175 122.820 -0.044 0.000 1.909 275 A HA -0.250 4.071 4.320 0.000 0.000 0.221 275 A C 2.241 179.775 177.584 -0.084 0.000 1.223 275 A CA 2.121 54.171 52.037 0.022 0.000 0.658 275 A CB -0.892 18.203 19.000 0.159 0.000 0.831 275 A HN 0.563 nan 8.150 nan 0.000 0.462 276 L N -1.331 119.736 121.223 -0.260 0.000 2.046 276 L HA -0.196 4.145 4.340 0.000 0.000 0.208 276 L C 2.596 179.314 176.870 -0.254 0.000 1.077 276 L CA 1.918 56.547 54.840 -0.352 0.000 0.747 276 L CB -0.365 41.236 42.059 -0.764 0.000 0.896 276 L HN 0.364 nan 8.230 nan 0.000 0.432 277 K N -0.918 119.300 120.400 -0.303 0.000 2.211 277 K HA -0.105 4.215 4.320 0.000 0.000 0.203 277 K C 2.302 178.883 176.600 -0.032 0.000 1.050 277 K CA 0.589 56.696 56.287 -0.300 0.000 0.945 277 K CB -0.012 32.108 32.500 -0.635 0.000 0.732 277 K HN 0.060 nan 8.250 nan 0.000 0.451 278 R N 0.748 121.218 120.500 -0.050 0.000 2.073 278 R HA 0.064 4.405 4.340 0.000 0.000 0.229 278 R C 2.171 178.456 176.300 -0.025 0.000 1.120 278 R CA 1.314 57.417 56.100 0.005 0.000 0.967 278 R CB -0.617 29.700 30.300 0.029 0.000 0.862 278 R HN 0.191 nan 8.270 nan 0.000 0.436 279 A N 0.356 123.118 122.820 -0.096 0.000 2.032 279 A HA -0.155 4.165 4.320 0.000 0.000 0.221 279 A C 2.134 179.548 177.584 -0.284 0.000 1.165 279 A CA 2.053 53.882 52.037 -0.347 0.000 0.645 279 A CB -0.398 18.388 19.000 -0.358 0.000 0.807 279 A HN 0.338 nan 8.150 nan 0.000 0.453 280 S N -0.522 115.128 115.700 -0.084 0.000 2.489 280 S HA -0.007 4.463 4.470 0.000 0.000 0.228 280 S C 1.450 176.054 174.600 0.007 0.000 0.995 280 S CA 1.003 59.204 58.200 0.001 0.000 0.934 280 S CB 0.025 63.337 63.200 0.187 0.000 0.771 280 S HN 0.675 nan 8.310 nan 0.000 0.522 281 K N 0.745 121.153 120.400 0.013 0.000 2.358 281 K HA 0.215 4.535 4.320 0.000 0.000 0.200 281 K C 0.528 177.134 176.600 0.010 0.000 1.030 281 K CA 0.378 56.681 56.287 0.026 0.000 1.097 281 K CB 0.725 33.261 32.500 0.060 0.000 0.862 281 K HN 0.266 nan 8.250 nan 0.000 0.534 282 T N -0.356 114.179 114.554 -0.031 0.000 2.206 282 T HA 0.007 4.357 4.350 0.000 0.000 0.168 282 T C 1.290 175.994 174.700 0.007 0.000 0.753 282 T CA -0.242 61.872 62.100 0.023 0.000 1.041 282 T CB -0.714 68.230 68.868 0.126 0.000 2.919 282 T HN 0.205 nan 8.240 nan 0.000 0.392 283 Y N 0.360 120.686 120.300 0.043 0.000 2.544 283 Y HA 0.439 4.989 4.550 0.000 0.000 0.286 283 Y C 1.582 177.503 175.900 0.035 0.000 1.141 283 Y CA 0.243 58.369 58.100 0.045 0.000 1.299 283 Y CB -0.342 38.153 38.460 0.060 0.000 1.030 283 Y HN 0.028 nan 8.280 nan 0.000 0.543 284 M N 1.437 120.765 119.600 -0.454 0.000 2.560 284 M HA 0.179 4.659 4.480 0.000 0.000 0.297 284 M C -0.011 176.201 176.300 -0.146 0.000 1.201 284 M CA -0.178 54.964 55.300 -0.264 0.000 0.973 284 M CB -0.323 32.069 32.600 -0.348 0.000 1.401 284 M HN 0.161 nan 8.290 nan 0.000 0.497 285 K N 1.586 121.926 120.400 -0.099 0.000 2.447 285 K HA -0.041 4.279 4.320 0.000 0.000 0.281 285 K C 0.169 176.743 176.600 -0.043 0.000 1.031 285 K CA 0.810 57.064 56.287 -0.055 0.000 1.019 285 K CB 0.179 32.663 32.500 -0.027 0.000 0.918 285 K HN 0.367 nan 8.250 nan 0.000 0.476 286 N N 2.024 120.704 118.700 -0.034 0.000 2.994 286 N HA -0.198 4.542 4.740 0.000 0.000 0.221 286 N C 0.041 175.531 175.510 -0.033 0.000 0.900 286 N CA 1.131 54.165 53.050 -0.026 0.000 1.008 286 N CB -0.664 37.809 38.487 -0.024 0.000 1.053 286 N HN 0.420 nan 8.380 nan 0.000 0.580 287 I N -0.337 120.203 120.570 -0.049 0.000 2.962 287 I HA 0.261 4.431 4.170 0.000 0.000 0.246 287 I C 0.853 176.953 176.117 -0.027 0.000 1.091 287 I CA 0.366 61.634 61.300 -0.053 0.000 1.469 287 I CB -0.842 37.107 38.000 -0.085 0.000 1.324 287 I HN 0.185 nan 8.210 nan 0.000 0.461 288 L N 1.312 122.515 121.223 -0.035 0.000 2.305 288 L HA 0.664 5.004 4.340 0.000 0.000 0.281 288 L C 0.151 177.040 176.870 0.032 0.000 1.085 288 L CA 0.191 55.030 54.840 -0.002 0.000 0.813 288 L CB 0.819 42.860 42.059 -0.030 0.000 1.157 288 L HN 0.210 nan 8.230 nan 0.000 0.436 289 G N 3.478 112.327 108.800 0.082 0.000 2.644 289 G HA2 0.597 4.557 3.960 0.000 0.000 0.307 289 G HA3 0.597 4.557 3.960 0.000 0.000 0.307 289 G C -1.807 173.240 174.900 0.244 0.000 1.250 289 G CA -0.370 44.794 45.100 0.106 0.000 0.996 289 G HN 0.812 nan 8.290 nan 0.000 0.489 290 Y N -2.008 118.380 120.300 0.146 0.000 2.615 290 Y HA 0.820 5.371 4.550 0.000 0.000 0.341 290 Y C -0.613 175.391 175.900 0.174 0.000 1.089 290 Y CA -1.154 57.076 58.100 0.218 0.000 1.049 290 Y CB 1.992 40.631 38.460 0.298 0.000 1.296 290 Y HN 0.705 nan 8.280 nan 0.000 0.470 291 T N 1.235 116.014 114.554 0.373 0.000 2.900 291 T HA 0.395 4.745 4.350 0.000 0.000 0.295 291 T C -1.422 173.468 174.700 0.315 0.000 1.044 291 T CA -0.451 61.782 62.100 0.222 0.000 0.995 291 T CB 1.094 70.082 68.868 0.198 0.000 1.072 291 T HN 0.883 nan 8.240 nan 0.000 0.473 292 D N 1.969 122.502 120.400 0.222 0.000 2.819 292 D HA 0.278 4.918 4.640 0.000 0.000 0.326 292 D C 0.225 176.575 176.300 0.083 0.000 1.408 292 D CA -0.420 53.678 54.000 0.164 0.000 0.811 292 D CB 0.265 41.183 40.800 0.197 0.000 1.148 292 D HN 0.600 nan 8.370 nan 0.000 0.457 293 E N -0.026 120.203 120.200 0.050 0.000 2.518 293 E HA 0.333 4.683 4.350 0.000 0.000 0.248 293 E C -0.045 176.556 176.600 0.001 0.000 1.028 293 E CA -0.847 55.554 56.400 0.003 0.000 0.922 293 E CB 0.962 30.635 29.700 -0.045 0.000 1.299 293 E HN -0.017 nan 8.360 nan 0.000 0.457 294 E N 1.200 121.382 120.200 -0.030 0.000 2.663 294 E HA 0.216 4.566 4.350 0.000 0.000 0.240 294 E C -0.449 176.110 176.600 -0.069 0.000 1.227 294 E CA -0.104 56.283 56.400 -0.022 0.000 1.528 294 E CB -0.162 29.526 29.700 -0.019 0.000 1.472 294 E HN 0.290 nan 8.360 nan 0.000 0.433 295 L N 0.806 121.960 121.223 -0.115 0.000 2.395 295 L HA 0.282 4.622 4.340 0.000 0.000 0.269 295 L C 0.775 177.486 176.870 -0.265 0.000 1.133 295 L CA -0.718 53.954 54.840 -0.280 0.000 0.812 295 L CB 0.608 42.350 42.059 -0.527 0.000 1.125 295 L HN -0.053 nan 8.230 nan 0.000 0.452 296 V N -1.303 118.410 119.914 -0.334 0.000 3.234 296 V HA 0.446 4.567 4.120 0.000 0.000 0.317 296 V C 1.068 176.891 176.094 -0.453 0.000 1.147 296 V CA 0.029 62.158 62.300 -0.284 0.000 1.037 296 V CB 1.429 33.176 31.823 -0.127 0.000 1.148 296 V HN 0.903 nan 8.190 nan 0.000 0.455 297 S N 0.945 116.472 115.700 -0.287 0.000 2.359 297 S HA -0.222 4.248 4.470 0.000 0.000 0.223 297 S C 2.035 176.534 174.600 -0.169 0.000 1.039 297 S CA 1.863 59.947 58.200 -0.194 0.000 1.042 297 S CB -1.366 61.876 63.200 0.071 0.000 0.915 297 S HN 1.833 nan 8.310 nan 0.000 0.439 298 A N 2.253 124.966 122.820 -0.177 0.000 2.042 298 A HA -0.203 4.117 4.320 0.000 0.000 0.222 298 A C 1.790 179.219 177.584 -0.258 0.000 1.167 298 A CA 1.924 53.850 52.037 -0.185 0.000 0.649 298 A CB -0.924 17.979 19.000 -0.163 0.000 0.809 298 A HN 0.591 nan 8.150 nan 0.000 0.457 299 D N -1.752 118.398 120.400 -0.415 0.000 2.363 299 D HA 0.041 4.681 4.640 0.000 0.000 0.226 299 D C 0.480 176.357 176.300 -0.706 0.000 1.020 299 D CA 0.621 54.268 54.000 -0.588 0.000 0.892 299 D CB -0.115 40.221 40.800 -0.774 0.000 0.900 299 D HN 0.574 nan 8.370 nan 0.000 0.531 300 F N 0.243 120.026 119.950 -0.278 0.000 2.678 300 F HA 0.268 4.795 4.527 0.000 0.000 0.305 300 F C 1.140 176.841 175.800 -0.165 0.000 1.090 300 F CA -0.541 57.334 58.000 -0.209 0.000 1.272 300 F CB 0.257 39.140 39.000 -0.194 0.000 1.060 300 F HN -0.233 nan 8.300 nan 0.000 0.576 301 I N 0.808 121.334 120.570 -0.074 0.000 2.821 301 I HA -0.163 4.007 4.170 0.000 0.000 0.294 301 I C 1.073 177.042 176.117 -0.247 0.000 1.210 301 I CA 0.661 61.874 61.300 -0.144 0.000 1.430 301 I CB -0.063 37.805 38.000 -0.220 0.000 1.356 301 I HN 0.217 nan 8.210 nan 0.000 0.563 302 S N 2.199 117.665 115.700 -0.390 0.000 3.361 302 S HA -0.175 4.295 4.470 0.000 0.000 0.288 302 S C 0.191 174.412 174.600 -0.631 0.000 1.269 302 S CA 0.886 58.410 58.200 -1.127 0.000 0.976 302 S CB -1.091 61.565 63.200 -0.906 0.000 1.162 302 S HN 0.872 nan 8.310 nan 0.000 0.643 303 D N 1.631 121.928 120.400 -0.172 0.000 2.277 303 D HA 0.366 5.006 4.640 0.000 0.000 0.249 303 D C 0.989 177.398 176.300 0.181 0.000 1.134 303 D CA 0.558 54.579 54.000 0.036 0.000 0.863 303 D CB 1.244 42.123 40.800 0.131 0.000 1.143 303 D HN 0.300 nan 8.370 nan 0.000 0.458 304 S N 3.660 119.437 115.700 0.128 0.000 2.605 304 S HA 0.107 4.577 4.470 0.000 0.000 0.217 304 S C 0.862 175.456 174.600 -0.010 0.000 0.958 304 S CA -0.391 57.802 58.200 -0.012 0.000 0.919 304 S CB 0.294 63.347 63.200 -0.245 0.000 0.780 304 S HN 0.291 nan 8.310 nan 0.000 0.507 305 R N 0.708 121.243 120.500 0.058 0.000 2.747 305 R HA 0.463 4.803 4.340 0.000 0.000 0.278 305 R C 1.359 177.699 176.300 0.067 0.000 1.153 305 R CA 0.381 56.512 56.100 0.052 0.000 1.206 305 R CB 0.062 30.402 30.300 0.067 0.000 1.161 305 R HN 0.175 nan 8.270 nan 0.000 0.589 306 S N -1.416 114.311 115.700 0.045 0.000 2.506 306 S HA 0.195 4.665 4.470 0.000 0.000 0.219 306 S C -0.216 174.404 174.600 0.034 0.000 1.031 306 S CA 0.043 58.268 58.200 0.042 0.000 0.911 306 S CB 0.495 63.693 63.200 -0.003 0.000 0.812 306 S HN 0.449 nan 8.310 nan 0.000 0.497 307 S N 0.397 116.123 115.700 0.044 0.000 2.548 307 S HA 0.585 5.055 4.470 0.000 0.000 0.278 307 S C -1.920 172.733 174.600 0.088 0.000 1.150 307 S CA -0.611 57.617 58.200 0.045 0.000 0.907 307 S CB 0.692 63.890 63.200 -0.003 0.000 1.108 307 S HN 0.217 nan 8.310 nan 0.000 0.459 308 I N 4.755 125.393 120.570 0.113 0.000 2.466 308 I HA 0.264 4.434 4.170 0.000 0.000 0.279 308 I C -0.971 175.285 176.117 0.232 0.000 1.033 308 I CA -0.712 60.684 61.300 0.160 0.000 1.123 308 I CB 1.222 39.281 38.000 0.099 0.000 1.237 308 I HN 0.698 nan 8.210 nan 0.000 0.460 309 Y N 6.077 126.466 120.300 0.148 0.000 2.605 309 Y HA 0.012 4.562 4.550 0.000 0.000 0.336 309 Y C 0.511 176.551 175.900 0.233 0.000 1.111 309 Y CA -0.006 58.178 58.100 0.141 0.000 1.422 309 Y CB 0.272 38.797 38.460 0.108 0.000 1.193 309 Y HN 0.468 nan 8.280 nan 0.000 0.526 310 D N 4.629 124.942 120.400 -0.145 0.000 2.402 310 D HA 0.012 4.652 4.640 0.000 0.000 0.235 310 D C 0.857 176.831 176.300 -0.544 0.000 1.226 310 D CA 0.391 54.346 54.000 -0.075 0.000 0.918 310 D CB 1.149 42.060 40.800 0.186 0.000 1.043 310 D HN 0.756 nan 8.370 nan 0.000 0.506 311 S N 3.827 119.235 115.700 -0.486 0.000 2.348 311 S HA -0.126 4.344 4.470 0.000 0.000 0.221 311 S C 1.773 176.261 174.600 -0.187 0.000 1.033 311 S CA 0.920 58.835 58.200 -0.475 0.000 1.010 311 S CB 0.122 63.298 63.200 -0.040 0.000 0.891 311 S HN 0.457 nan 8.310 nan 0.000 0.442 312 K N 0.954 121.319 120.400 -0.058 0.000 2.032 312 K HA -0.108 4.212 4.320 0.000 0.000 0.209 312 K C 2.369 178.961 176.600 -0.012 0.000 1.048 312 K CA 1.303 57.586 56.287 -0.006 0.000 0.927 312 K CB -0.616 31.902 32.500 0.030 0.000 0.712 312 K HN 0.437 nan 8.250 nan 0.000 0.441 313 A N 1.206 124.017 122.820 -0.015 0.000 1.883 313 A HA -0.184 4.137 4.320 0.000 0.000 0.217 313 A C 2.356 179.922 177.584 -0.031 0.000 1.186 313 A CA 2.365 54.397 52.037 -0.007 0.000 0.624 313 A CB -1.074 17.930 19.000 0.006 0.000 0.822 313 A HN 0.334 nan 8.150 nan 0.000 0.444 314 T N 0.600 115.106 114.554 -0.079 0.000 2.595 314 T HA -0.142 4.209 4.350 0.000 0.000 0.264 314 T C 1.877 176.588 174.700 0.018 0.000 1.058 314 T CA 1.575 63.657 62.100 -0.028 0.000 1.166 314 T CB -0.555 68.296 68.868 -0.027 0.000 0.863 314 T HN 0.338 nan 8.240 nan 0.000 0.415 315 L N 0.574 121.806 121.223 0.014 0.000 2.013 315 L HA -0.206 4.134 4.340 0.000 0.000 0.212 315 L C 2.929 179.819 176.870 0.033 0.000 1.073 315 L CA 1.510 56.372 54.840 0.036 0.000 0.753 315 L CB -0.519 41.559 42.059 0.032 0.000 0.890 315 L HN 0.274 nan 8.230 nan 0.000 0.432 316 Q N -0.391 119.423 119.800 0.022 0.000 2.291 316 Q HA -0.134 4.206 4.340 0.000 0.000 0.206 316 Q C 0.686 176.702 176.000 0.026 0.000 0.976 316 Q CA 1.057 56.874 55.803 0.024 0.000 0.875 316 Q CB 0.203 28.953 28.738 0.020 0.000 0.927 316 Q HN 0.380 nan 8.270 nan 0.000 0.450 317 N N -0.097 118.619 118.700 0.027 0.000 2.365 317 N HA 0.143 4.884 4.740 0.000 0.000 0.257 317 N C -1.130 174.399 175.510 0.033 0.000 1.287 317 N CA -0.011 53.054 53.050 0.025 0.000 0.882 317 N CB 0.599 39.094 38.487 0.014 0.000 1.250 317 N HN 0.123 nan 8.380 nan 0.000 0.507 318 N N 0.286 119.016 118.700 0.050 0.000 2.432 318 N HA 0.396 5.137 4.740 0.000 0.000 0.292 318 N C -0.266 175.281 175.510 0.062 0.000 1.193 318 N CA -0.517 52.572 53.050 0.066 0.000 0.878 318 N CB 2.093 40.652 38.487 0.121 0.000 1.252 318 N HN -0.039 nan 8.380 nan 0.000 0.520 319 L N 2.181 123.438 121.223 0.057 0.000 2.416 319 L HA 0.218 4.558 4.340 0.000 0.000 0.272 319 L C -1.881 175.022 176.870 0.055 0.000 1.161 319 L CA -1.312 53.557 54.840 0.049 0.000 0.845 319 L CB 0.041 42.127 42.059 0.045 0.000 1.119 319 L HN 0.289 nan 8.230 nan 0.000 0.464 320 P HA 0.110 nan 4.420 nan 0.000 0.271 320 P C -0.237 177.089 177.300 0.045 0.000 1.218 320 P CA -0.208 62.921 63.100 0.048 0.000 0.780 320 P CB 0.446 32.167 31.700 0.036 0.000 0.901 321 N N -2.286 116.448 118.700 0.057 0.000 2.900 321 N HA -0.217 4.523 4.740 0.000 0.000 0.240 321 N C 0.300 175.838 175.510 0.046 0.000 0.953 321 N CA 0.536 53.616 53.050 0.050 0.000 0.950 321 N CB -0.860 37.646 38.487 0.031 0.000 1.102 321 N HN 0.539 nan 8.380 nan 0.000 0.593 322 E N 1.039 121.265 120.200 0.044 0.000 2.425 322 E HA 0.168 4.518 4.350 0.000 0.000 0.258 322 E C 0.957 177.567 176.600 0.017 0.000 1.151 322 E CA 0.565 56.951 56.400 -0.024 0.000 0.958 322 E CB 0.748 30.381 29.700 -0.111 0.000 0.968 322 E HN 0.202 nan 8.360 nan 0.000 0.451 323 R N 0.398 120.851 120.500 -0.079 0.000 2.470 323 R HA 0.308 4.648 4.340 0.000 0.000 0.210 323 R C 0.948 177.254 176.300 0.010 0.000 0.873 323 R CA 0.304 56.434 56.100 0.050 0.000 1.015 323 R CB 0.450 30.768 30.300 0.030 0.000 1.348 323 R HN 0.340 nan 8.270 nan 0.000 0.650 324 R N -1.676 118.618 120.500 -0.342 0.000 2.573 324 R HA 0.236 4.576 4.340 0.000 0.000 0.224 324 R C -0.642 175.192 176.300 -0.776 0.000 0.904 324 R CA 0.012 55.915 56.100 -0.328 0.000 0.995 324 R CB 0.137 30.373 30.300 -0.107 0.000 1.430 324 R HN -0.034 nan 8.270 nan 0.000 0.631 325 F N 2.226 121.533 119.950 -1.072 0.000 2.334 325 F HA 0.447 4.974 4.527 0.000 0.000 0.365 325 F C -0.820 174.435 175.800 -0.909 0.000 1.124 325 F CA -1.456 56.062 58.000 -0.804 0.000 1.166 325 F CB -0.002 38.740 39.000 -0.431 0.000 1.355 325 F HN -0.256 nan 8.300 nan 0.000 0.532 326 F N 3.243 122.782 119.950 -0.686 0.000 2.598 326 F HA 0.589 5.116 4.527 0.000 0.000 0.327 326 F C -0.541 175.054 175.800 -0.341 0.000 1.057 326 F CA -1.225 56.493 58.000 -0.469 0.000 0.957 326 F CB 1.829 40.604 39.000 -0.375 0.000 1.278 326 F HN 0.233 nan 8.300 nan 0.000 0.484 327 K N 1.811 122.274 120.400 0.105 0.000 2.535 327 K HA 0.692 5.012 4.320 0.000 0.000 0.250 327 K C -2.209 174.467 176.600 0.126 0.000 0.948 327 K CA -0.464 55.867 56.287 0.073 0.000 0.796 327 K CB 1.373 33.855 32.500 -0.032 0.000 1.216 327 K HN 0.522 nan 8.250 nan 0.000 0.432 328 I N 3.923 124.567 120.570 0.123 0.000 2.569 328 I HA 0.461 4.631 4.170 0.000 0.000 0.296 328 I C -0.646 175.490 176.117 0.030 0.000 1.028 328 I CA -1.188 60.182 61.300 0.117 0.000 1.082 328 I CB 1.776 39.847 38.000 0.118 0.000 1.264 328 I HN 0.476 nan 8.210 nan 0.000 0.429 329 V N 3.533 123.440 119.914 -0.011 0.000 2.540 329 V HA 0.614 4.735 4.120 0.000 0.000 0.302 329 V C -0.112 175.884 176.094 -0.163 0.000 1.035 329 V CA -0.463 61.751 62.300 -0.143 0.000 0.873 329 V CB 1.873 33.576 31.823 -0.200 0.000 0.992 329 V HN 0.850 nan 8.190 nan 0.000 0.428 330 S N 3.104 118.662 115.700 -0.236 0.000 2.572 330 S HA 0.685 5.155 4.470 0.000 0.000 0.274 330 S C -1.573 172.886 174.600 -0.235 0.000 1.150 330 S CA -0.552 57.568 58.200 -0.133 0.000 0.944 330 S CB 0.912 64.110 63.200 -0.003 0.000 1.071 330 S HN 0.567 nan 8.310 nan 0.000 0.479 331 W N 3.391 124.586 121.300 -0.176 0.000 2.415 331 W HA 0.699 5.359 4.660 0.000 0.000 0.355 331 W C -0.527 175.953 176.519 -0.065 0.000 1.161 331 W CA -0.404 56.745 57.345 -0.327 0.000 1.315 331 W CB 0.764 29.538 29.460 -1.144 0.000 1.261 331 W HN 0.685 nan 8.180 nan 0.000 0.636 332 Y N -0.741 119.557 120.300 -0.003 0.000 2.357 332 Y HA 0.187 4.737 4.550 0.000 0.000 0.319 332 Y C -1.012 174.922 175.900 0.057 0.000 1.225 332 Y CA -1.526 56.582 58.100 0.014 0.000 1.095 332 Y CB 0.511 38.987 38.460 0.028 0.000 1.302 332 Y HN 0.326 nan 8.280 nan 0.000 0.429 333 D N 4.591 125.070 120.400 0.131 0.000 2.348 333 D HA -0.024 4.616 4.640 0.000 0.000 0.259 333 D C 0.656 177.068 176.300 0.187 0.000 1.296 333 D CA 0.323 54.395 54.000 0.119 0.000 0.931 333 D CB 0.620 41.544 40.800 0.208 0.000 1.067 333 D HN 0.863 nan 8.370 nan 0.000 0.503 334 N N 3.311 122.039 118.700 0.047 0.000 2.453 334 N HA -0.162 4.578 4.740 0.000 0.000 0.183 334 N C 0.697 176.334 175.510 0.212 0.000 1.041 334 N CA 0.756 53.894 53.050 0.147 0.000 0.900 334 N CB 0.163 38.645 38.487 -0.009 0.000 0.961 334 N HN 0.571 nan 8.380 nan 0.000 0.443 335 E N -0.004 120.343 120.200 0.246 0.000 2.079 335 E HA -0.017 4.334 4.350 0.000 0.000 0.191 335 E C 1.600 178.376 176.600 0.293 0.000 0.961 335 E CA -0.025 56.536 56.400 0.269 0.000 0.823 335 E CB -0.231 29.675 29.700 0.343 0.000 0.789 335 E HN 0.311 nan 8.360 nan 0.000 0.459 336 W N 1.834 123.195 121.300 0.102 0.000 2.348 336 W HA -0.131 4.529 4.660 0.000 0.000 0.324 336 W C 2.292 178.842 176.519 0.052 0.000 1.209 336 W CA 2.110 59.469 57.345 0.023 0.000 1.275 336 W CB -0.536 28.917 29.460 -0.011 0.000 1.175 336 W HN 0.135 nan 8.180 nan 0.000 0.461 337 G N -0.883 108.066 108.800 0.247 0.000 2.446 337 G HA2 -0.395 3.565 3.960 0.000 0.000 0.217 337 G HA3 -0.395 3.565 3.960 0.000 0.000 0.217 337 G C 1.292 176.260 174.900 0.115 0.000 1.168 337 G CA 1.223 46.389 45.100 0.111 0.000 0.771 337 G HN 0.427 nan 8.290 nan 0.000 0.551 338 Y N 2.037 122.383 120.300 0.076 0.000 2.207 338 Y HA -0.180 4.370 4.550 0.000 0.000 0.287 338 Y C 3.066 178.968 175.900 0.004 0.000 1.156 338 Y CA 1.893 60.022 58.100 0.048 0.000 1.182 338 Y CB -0.101 38.408 38.460 0.082 0.000 0.979 338 Y HN 0.233 nan 8.280 nan 0.000 0.521 339 S N -0.756 114.969 115.700 0.041 0.000 2.383 339 S HA -0.196 4.274 4.470 0.000 0.000 0.227 339 S C 1.497 175.987 174.600 -0.184 0.000 1.026 339 S CA 1.333 59.470 58.200 -0.105 0.000 0.981 339 S CB -0.502 62.613 63.200 -0.141 0.000 0.818 339 S HN 0.588 nan 8.310 nan 0.000 0.472 340 H N 1.950 120.839 119.070 -0.302 0.000 2.253 340 H HA 0.024 4.580 4.556 0.000 0.000 0.296 340 H C 2.384 177.561 175.328 -0.252 0.000 1.074 340 H CA 1.629 57.515 56.048 -0.271 0.000 1.263 340 H CB -0.190 29.442 29.762 -0.217 0.000 1.363 340 H HN 0.093 nan 8.280 nan 0.000 0.489 341 R N 0.345 120.768 120.500 -0.127 0.000 2.153 341 R HA -0.145 4.195 4.340 0.000 0.000 0.252 341 R C 2.388 178.511 176.300 -0.294 0.000 1.158 341 R CA 1.210 57.177 56.100 -0.222 0.000 0.975 341 R CB -1.367 28.782 30.300 -0.251 0.000 0.871 341 R HN 0.275 nan 8.270 nan 0.000 0.450 342 V N 0.557 120.252 119.914 -0.365 0.000 2.287 342 V HA -0.216 3.904 4.120 0.000 0.000 0.248 342 V C 2.622 178.564 176.094 -0.253 0.000 1.053 342 V CA 1.805 63.914 62.300 -0.319 0.000 1.027 342 V CB -0.637 31.010 31.823 -0.293 0.000 0.646 342 V HN 0.047 nan 8.190 nan 0.000 0.447 343 V N 0.021 119.780 119.914 -0.259 0.000 2.295 343 V HA -0.264 3.857 4.120 0.000 0.000 0.246 343 V C 2.353 178.305 176.094 -0.237 0.000 1.049 343 V CA 2.238 64.384 62.300 -0.256 0.000 1.024 343 V CB -0.688 30.952 31.823 -0.304 0.000 0.648 343 V HN 0.544 nan 8.190 nan 0.000 0.447 344 D N -0.184 120.081 120.400 -0.224 0.000 2.127 344 D HA -0.201 4.439 4.640 0.000 0.000 0.190 344 D C 1.920 178.097 176.300 -0.206 0.000 1.000 344 D CA 1.571 55.450 54.000 -0.202 0.000 0.839 344 D CB -0.395 40.285 40.800 -0.200 0.000 0.955 344 D HN 0.334 nan 8.370 nan 0.000 0.446 345 L N 0.239 121.322 121.223 -0.233 0.000 2.141 345 L HA -0.094 4.246 4.340 0.000 0.000 0.209 345 L C 2.182 178.899 176.870 -0.255 0.000 1.094 345 L CA 1.067 55.761 54.840 -0.243 0.000 0.763 345 L CB -0.248 41.663 42.059 -0.247 0.000 0.908 345 L HN -0.108 nan 8.230 nan 0.000 0.437 346 V N -0.143 119.612 119.914 -0.265 0.000 2.343 346 V HA -0.277 3.843 4.120 0.000 0.000 0.247 346 V C 2.693 178.550 176.094 -0.395 0.000 1.051 346 V CA 2.074 64.172 62.300 -0.337 0.000 1.036 346 V CB -0.501 31.138 31.823 -0.306 0.000 0.654 346 V HN 0.474 nan 8.190 nan 0.000 0.451 347 R N -0.781 119.547 120.500 -0.286 0.000 2.092 347 R HA -0.173 4.167 4.340 0.000 0.000 0.231 347 R C 2.290 178.476 176.300 -0.191 0.000 1.119 347 R CA 1.750 57.703 56.100 -0.245 0.000 0.970 347 R CB -0.526 29.669 30.300 -0.174 0.000 0.864 347 R HN 0.722 nan 8.270 nan 0.000 0.440 348 H N 0.605 119.528 119.070 -0.245 0.000 2.357 348 H HA -0.006 4.550 4.556 0.000 0.000 0.301 348 H C 2.032 177.235 175.328 -0.209 0.000 1.082 348 H CA 1.790 57.728 56.048 -0.184 0.000 1.342 348 H CB 0.028 29.691 29.762 -0.165 0.000 1.389 348 H HN 0.020 nan 8.280 nan 0.000 0.511 349 M N 0.025 119.397 119.600 -0.380 0.000 2.086 349 M HA -0.143 4.337 4.480 0.000 0.000 0.261 349 M C 2.634 178.822 176.300 -0.187 0.000 1.067 349 M CA 1.552 56.538 55.300 -0.522 0.000 1.116 349 M CB -0.251 31.959 32.600 -0.650 0.000 1.348 349 M HN 0.505 nan 8.290 nan 0.000 0.407 350 A N 0.589 123.226 122.820 -0.305 0.000 1.829 350 A HA -0.128 4.192 4.320 0.000 0.000 0.216 350 A C 2.374 179.915 177.584 -0.072 0.000 1.207 350 A CA 2.193 54.118 52.037 -0.187 0.000 0.622 350 A CB -1.448 17.306 19.000 -0.409 0.000 0.846 350 A HN 0.497 nan 8.150 nan 0.000 0.447 351 A N -0.981 121.765 122.820 -0.125 0.000 2.038 351 A HA -0.312 4.008 4.320 0.000 0.000 0.224 351 A C 2.174 179.713 177.584 -0.076 0.000 1.190 351 A CA 2.748 54.731 52.037 -0.090 0.000 0.668 351 A CB -0.479 18.460 19.000 -0.101 0.000 0.820 351 A HN 0.506 nan 8.150 nan 0.000 0.474 352 R N -0.241 120.202 120.500 -0.095 0.000 2.173 352 R HA 0.027 4.367 4.340 0.000 0.000 0.208 352 R C 0.230 176.545 176.300 0.026 0.000 1.035 352 R CA 0.969 57.035 56.100 -0.057 0.000 1.004 352 R CB -0.067 30.193 30.300 -0.067 0.000 0.917 352 R HN 0.412 nan 8.270 nan 0.000 0.462 353 D N 0.922 121.381 120.400 0.098 0.000 2.395 353 D HA -0.007 4.634 4.640 0.000 0.000 0.250 353 D C -0.153 176.177 176.300 0.050 0.000 1.203 353 D CA 0.151 54.209 54.000 0.096 0.000 0.872 353 D CB -0.125 40.782 40.800 0.178 0.000 0.941 353 D HN 0.002 nan 8.370 nan 0.000 0.504 354 R N -0.048 120.463 120.500 0.017 0.000 3.358 354 R HA -0.226 4.115 4.340 0.000 0.000 0.248 354 R C 0.290 176.602 176.300 0.019 0.000 0.981 354 R CA 0.784 56.888 56.100 0.005 0.000 0.662 354 R CB -1.993 28.307 30.300 -0.001 0.000 1.037 354 R HN 0.211 nan 8.270 nan 0.000 0.460 355 A N 0.777 123.618 122.820 0.035 0.000 3.074 355 A HA 0.558 4.878 4.320 0.000 0.000 0.251 355 A C 0.616 178.203 177.584 0.004 0.000 1.695 355 A CA 0.321 52.384 52.037 0.043 0.000 1.343 355 A CB -0.541 18.522 19.000 0.105 0.000 1.078 355 A HN 1.124 nan 8.150 nan 0.000 0.644 356 A N 1.061 123.879 122.820 -0.003 0.000 1.935 356 A HA -0.082 4.238 4.320 0.000 0.000 0.488 356 A C 0.351 177.917 177.584 -0.029 0.000 0.501 356 A CA 0.803 52.832 52.037 -0.015 0.000 0.379 356 A CB -0.769 18.223 19.000 -0.013 0.000 2.852 356 A HN 1.267 nan 8.150 nan 0.000 0.390 357 K N 3.639 124.022 120.400 -0.027 0.000 2.098 357 K HA 0.748 5.068 4.320 0.000 0.000 0.257 357 K C -0.250 176.333 176.600 -0.028 0.000 0.999 357 K CA -0.332 55.936 56.287 -0.032 0.000 0.924 357 K CB 0.688 33.174 32.500 -0.025 0.000 1.028 357 K HN 0.727 nan 8.250 nan 0.000 0.466 358 L N 0.000 121.206 121.223 -0.028 0.000 2.949 358 L HA 0.000 4.340 4.340 0.000 0.000 0.249 358 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 358 L CB 0.000 42.038 42.059 -0.036 0.000 0.961 358 L HN 0.000 nan 8.230 nan 0.000 0.502