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 3n7u_1_J DATA FIRST_RESID 28 DATA SEQUENCE DSKKIVGVFY KANEYATKNP NFLGCVENAL GIRDWLESQG HQYIVTDDKE DATA SEQUENCE GPDCELEKHI PDLHVLISTP FHPAYVTAER IKKAKNLKLL LTAGIGSDHI DATA SEQUENCE DLQAAAAAGL TVAEVTGSNV VSVAEDELMR ILILMRNFVP GYNQVVKGEW DATA SEQUENCE NVAGIAYRAY DLEGKTIGTV GAGRIGKLLL QRLKPFGCNL LYHDRLQMAP DATA SEQUENCE ELEKETGAKF VEDLNEMLPK CDVIVINMPL TEKTRGMFNK ELIGKLKKGV DATA SEQUENCE LIVNNARGAI MERQAVVDAV ESGHIGGYSG DVWDPQPAPK DHPWRYMPNQ DATA SEQUENCE AMTPHTSGTT IDAQLRYAAG TKDMLERYFK GEDFPTENYI VKDGELAPQY DATA SEQUENCE R 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 28 D HA 0.000 nan 4.640 nan 0.000 0.175 28 D C 0.000 176.240 176.300 -0.100 0.000 2.045 28 D CA 0.000 53.942 54.000 -0.096 0.000 0.868 28 D CB 0.000 40.730 40.800 -0.116 0.000 0.688 29 S N 1.248 116.872 115.700 -0.127 0.000 2.564 29 S HA 0.505 4.974 4.470 -0.001 0.000 0.278 29 S C -0.038 174.575 174.600 0.022 0.000 1.333 29 S CA 0.070 58.194 58.200 -0.127 0.000 1.048 29 S CB 1.243 64.337 63.200 -0.177 0.000 0.900 29 S HN 0.197 nan 8.310 nan 0.000 0.505 30 K N 1.622 122.197 120.400 0.291 0.000 2.328 30 K HA 0.392 4.711 4.320 -0.001 0.000 0.246 30 K C -0.819 175.947 176.600 0.276 0.000 0.955 30 K CA -0.820 55.557 56.287 0.149 0.000 0.817 30 K CB 1.680 34.239 32.500 0.099 0.000 1.208 30 K HN 0.637 nan 8.250 nan 0.000 0.432 31 K N 3.255 123.935 120.400 0.466 0.000 2.267 31 K HA 0.320 4.639 4.320 -0.001 0.000 0.282 31 K C -1.077 175.675 176.600 0.254 0.000 1.078 31 K CA -0.275 56.202 56.287 0.316 0.000 0.903 31 K CB 0.307 32.951 32.500 0.239 0.000 1.111 31 K HN 0.460 nan 8.250 nan 0.000 0.475 32 I N 4.429 125.126 120.570 0.211 0.000 2.406 32 I HA 0.257 4.426 4.170 -0.001 0.000 0.290 32 I C -0.727 175.520 176.117 0.217 0.000 0.999 32 I CA -1.116 60.310 61.300 0.209 0.000 1.124 32 I CB 2.027 40.148 38.000 0.201 0.000 1.289 32 I HN 0.199 nan 8.210 nan 0.000 0.441 33 V N 4.705 124.693 119.914 0.123 0.000 2.495 33 V HA 0.671 4.791 4.120 -0.001 0.000 0.298 33 V C 0.407 176.480 176.094 -0.034 0.000 1.031 33 V CA -0.552 61.753 62.300 0.007 0.000 0.871 33 V CB 1.670 33.464 31.823 -0.047 0.000 0.988 33 V HN 0.883 nan 8.190 nan 0.000 0.432 34 G N 2.979 111.654 108.800 -0.208 0.000 2.372 34 G HA2 0.587 4.547 3.960 -0.001 0.000 0.323 34 G HA3 0.587 4.547 3.960 -0.001 0.000 0.323 34 G C -1.047 173.322 174.900 -0.885 0.000 1.152 34 G CA -0.439 44.291 45.100 -0.617 0.000 0.906 34 G HN 0.545 nan 8.290 nan 0.000 0.460 35 V N 3.163 122.564 119.914 -0.855 0.000 2.313 35 V HA 0.504 4.623 4.120 -0.001 0.000 0.278 35 V C -0.596 175.183 176.094 -0.526 0.000 1.017 35 V CA -0.393 61.582 62.300 -0.541 0.000 0.823 35 V CB -0.289 31.418 31.823 -0.194 0.000 1.010 35 V HN 0.606 nan 8.190 nan 0.000 0.443 36 F N 2.846 122.769 119.950 -0.045 0.000 2.639 36 F HA 0.650 5.176 4.527 -0.001 0.000 0.339 36 F C 0.014 175.687 175.800 -0.212 0.000 1.071 36 F CA -1.486 56.428 58.000 -0.142 0.000 0.994 36 F CB 1.368 40.195 39.000 -0.289 0.000 1.341 36 F HN 0.536 nan 8.300 nan 0.000 0.498 37 Y N 0.196 120.528 120.300 0.052 0.000 2.346 37 Y HA 0.423 4.973 4.550 -0.001 0.000 0.330 37 Y C -0.266 175.558 175.900 -0.126 0.000 1.178 37 Y CA -1.593 56.362 58.100 -0.243 0.000 1.331 37 Y CB 0.213 38.637 38.460 -0.060 0.000 1.253 37 Y HN 0.436 nan 8.280 nan 0.000 0.529 38 K N 2.093 122.502 120.400 0.014 0.000 2.249 38 K HA 0.593 4.913 4.320 -0.001 0.000 0.280 38 K C 0.257 176.954 176.600 0.161 0.000 1.033 38 K CA 0.156 56.467 56.287 0.040 0.000 0.946 38 K CB 0.931 33.433 32.500 0.003 0.000 1.005 38 K HN 0.923 nan 8.250 nan 0.000 0.469 39 A N 3.968 126.871 122.820 0.138 0.000 2.197 39 A HA 0.080 4.399 4.320 -0.001 0.000 0.210 39 A C 0.510 178.236 177.584 0.237 0.000 1.180 39 A CA 0.218 52.416 52.037 0.268 0.000 0.846 39 A CB -0.430 18.703 19.000 0.222 0.000 0.884 39 A HN 1.057 nan 8.150 nan 0.000 0.487 40 N N 0.624 119.386 118.700 0.104 0.000 1.194 40 N HA -0.276 4.464 4.740 -0.001 0.000 0.131 40 N C 1.087 176.596 175.510 -0.002 0.000 0.688 40 N CA 1.844 54.916 53.050 0.036 0.000 0.927 40 N CB -1.003 37.496 38.487 0.021 0.000 1.224 40 N HN 0.692 nan 8.380 nan 0.000 0.529 41 E N 1.518 121.645 120.200 -0.122 0.000 2.409 41 E HA -0.137 4.213 4.350 -0.001 0.000 0.198 41 E C 1.592 178.105 176.600 -0.144 0.000 1.024 41 E CA 1.286 57.580 56.400 -0.177 0.000 0.861 41 E CB -0.556 28.988 29.700 -0.260 0.000 0.788 41 E HN 0.767 nan 8.360 nan 0.000 0.521 42 Y N 1.132 121.511 120.300 0.132 0.000 2.457 42 Y HA 0.109 4.658 4.550 -0.001 0.000 0.292 42 Y C 2.757 178.865 175.900 0.346 0.000 1.125 42 Y CA 0.614 58.837 58.100 0.205 0.000 1.254 42 Y CB -0.219 38.382 38.460 0.235 0.000 1.012 42 Y HN 0.159 nan 8.280 nan 0.000 0.555 43 A N 0.161 123.197 122.820 0.361 0.000 1.940 43 A HA -0.228 4.091 4.320 -0.001 0.000 0.219 43 A C 2.164 179.863 177.584 0.191 0.000 1.176 43 A CA 2.242 54.393 52.037 0.190 0.000 0.631 43 A CB -1.161 17.838 19.000 -0.003 0.000 0.814 43 A HN 0.463 nan 8.150 nan 0.000 0.446 44 T N -3.378 111.264 114.554 0.146 0.000 3.107 44 T HA 0.202 4.551 4.350 -0.001 0.000 0.249 44 T C 1.210 175.977 174.700 0.111 0.000 1.096 44 T CA 0.445 62.604 62.100 0.098 0.000 1.012 44 T CB 0.061 68.960 68.868 0.050 0.000 0.977 44 T HN 0.438 nan 8.240 nan 0.000 0.527 45 K N 1.259 121.758 120.400 0.164 0.000 2.444 45 K HA 0.180 4.499 4.320 -0.001 0.000 0.193 45 K C 0.220 176.874 176.600 0.090 0.000 1.024 45 K CA 0.014 56.371 56.287 0.118 0.000 1.077 45 K CB 0.126 32.706 32.500 0.133 0.000 0.833 45 K HN 0.246 nan 8.250 nan 0.000 0.517 46 N N 0.065 118.844 118.700 0.132 0.000 2.648 46 N HA 0.088 4.827 4.740 -0.001 0.000 0.272 46 N C -2.524 173.059 175.510 0.122 0.000 1.118 46 N CA -1.198 51.908 53.050 0.092 0.000 0.973 46 N CB 1.826 40.334 38.487 0.035 0.000 1.565 46 N HN -0.257 nan 8.380 nan 0.000 0.542 47 P HA 0.015 nan 4.420 nan 0.000 0.225 47 P C 0.259 177.586 177.300 0.045 0.000 1.148 47 P CA 0.870 63.999 63.100 0.050 0.000 0.779 47 P CB 0.492 32.206 31.700 0.023 0.000 0.780 48 N N -0.880 117.850 118.700 0.049 0.000 2.270 48 N HA 0.036 4.775 4.740 -0.001 0.000 0.198 48 N C 0.041 175.599 175.510 0.080 0.000 1.117 48 N CA -0.177 52.886 53.050 0.021 0.000 0.845 48 N CB -0.407 38.071 38.487 -0.016 0.000 0.980 48 N HN 0.261 nan 8.380 nan 0.000 0.486 49 F N 2.083 121.992 119.950 -0.068 0.000 2.678 49 F HA 0.129 4.656 4.527 -0.001 0.000 0.358 49 F C 0.875 176.620 175.800 -0.092 0.000 1.256 49 F CA -0.389 57.573 58.000 -0.064 0.000 1.278 49 F CB -0.084 38.906 39.000 -0.017 0.000 1.681 49 F HN -0.050 nan 8.300 nan 0.000 0.661 50 L N 2.946 124.161 121.223 -0.013 0.000 2.418 50 L HA 0.037 4.376 4.340 -0.001 0.000 0.218 50 L C 2.494 179.171 176.870 -0.323 0.000 1.125 50 L CA 0.730 55.454 54.840 -0.192 0.000 0.835 50 L CB -0.526 41.420 42.059 -0.189 0.000 0.953 50 L HN 0.602 nan 8.230 nan 0.000 0.454 51 G N 0.159 108.813 108.800 -0.243 0.000 2.559 51 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.216 51 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.216 51 G C 0.765 175.180 174.900 -0.808 0.000 1.126 51 G CA 0.346 45.248 45.100 -0.330 0.000 0.778 51 G HN 0.503 nan 8.290 nan 0.000 0.543 52 C N -1.784 117.030 119.300 -0.809 0.000 2.351 52 C HA 0.623 5.082 4.460 -0.001 0.000 0.359 52 C C 1.923 176.689 174.990 -0.373 0.000 1.193 52 C CA -0.800 57.772 59.018 -0.742 0.000 2.270 52 C CB 1.245 28.561 27.740 -0.707 0.000 2.369 52 C HN 0.064 nan 8.230 nan 0.000 0.553 53 V N 1.895 121.718 119.914 -0.151 0.000 2.277 53 V HA -0.249 3.870 4.120 -0.001 0.000 0.253 53 V C 2.600 178.659 176.094 -0.058 0.000 1.067 53 V CA 2.795 65.098 62.300 0.006 0.000 1.047 53 V CB -0.882 30.919 31.823 -0.037 0.000 0.649 53 V HN 0.976 nan 8.190 nan 0.000 0.447 54 E N 0.048 120.174 120.200 -0.123 0.000 2.150 54 E HA -0.105 4.244 4.350 -0.001 0.000 0.193 54 E C 1.895 178.433 176.600 -0.103 0.000 0.985 54 E CA 1.063 57.403 56.400 -0.100 0.000 0.814 54 E CB -0.218 29.427 29.700 -0.090 0.000 0.752 54 E HN 0.604 nan 8.360 nan 0.000 0.466 55 N N -0.399 118.198 118.700 -0.172 0.000 2.322 55 N HA 0.165 4.905 4.740 -0.001 0.000 0.181 55 N C 0.001 175.456 175.510 -0.092 0.000 1.088 55 N CA 0.811 53.779 53.050 -0.136 0.000 0.885 55 N CB 0.724 39.095 38.487 -0.195 0.000 1.013 55 N HN 0.076 nan 8.380 nan 0.000 0.472 56 A N 1.200 123.944 122.820 -0.126 0.000 2.687 56 A HA -0.206 4.113 4.320 -0.001 0.000 0.299 56 A C 0.821 178.414 177.584 0.015 0.000 1.497 56 A CA 0.861 52.905 52.037 0.012 0.000 0.751 56 A CB -2.368 16.727 19.000 0.159 0.000 1.048 56 A HN 0.449 nan 8.150 nan 0.000 0.464 57 L N -4.035 117.037 121.223 -0.250 0.000 4.813 57 L HA -0.320 4.019 4.340 -0.001 0.000 0.434 57 L C 1.792 178.609 176.870 -0.089 0.000 1.106 57 L CA 1.029 55.761 54.840 -0.181 0.000 0.991 57 L CB -1.913 40.067 42.059 -0.131 0.000 2.005 57 L HN 2.447 nan 8.230 nan 0.000 0.817 58 G N 0.379 109.156 108.800 -0.037 0.000 2.184 58 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.264 58 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.264 58 G C 0.537 175.457 174.900 0.034 0.000 0.975 58 G CA 0.590 45.681 45.100 -0.016 0.000 0.642 58 G HN 0.881 nan 8.290 nan 0.000 0.536 59 I N -2.136 118.489 120.570 0.091 0.000 3.928 59 I HA 0.426 4.596 4.170 -0.001 0.000 0.335 59 I C 1.946 178.201 176.117 0.230 0.000 1.325 59 I CA 0.423 61.803 61.300 0.133 0.000 1.107 59 I CB -0.061 37.980 38.000 0.067 0.000 1.014 59 I HN 0.142 nan 8.210 nan 0.000 0.400 60 R N 1.760 122.435 120.500 0.292 0.000 2.073 60 R HA -0.231 4.108 4.340 -0.001 0.000 0.234 60 R C 1.928 178.370 176.300 0.237 0.000 1.134 60 R CA 2.431 58.746 56.100 0.358 0.000 0.952 60 R CB -0.268 30.260 30.300 0.379 0.000 0.850 60 R HN 0.419 nan 8.270 nan 0.000 0.433 61 D N -0.418 120.101 120.400 0.199 0.000 2.097 61 D HA -0.200 4.440 4.640 -0.001 0.000 0.197 61 D C 1.619 178.028 176.300 0.182 0.000 0.984 61 D CA 1.115 55.208 54.000 0.155 0.000 0.826 61 D CB -0.440 40.435 40.800 0.126 0.000 0.973 61 D HN 0.355 nan 8.370 nan 0.000 0.460 62 W N 0.977 122.297 121.300 0.032 0.000 2.321 62 W HA -0.173 4.487 4.660 -0.001 0.000 0.306 62 W C 2.064 178.611 176.519 0.047 0.000 1.217 62 W CA 1.566 58.932 57.345 0.034 0.000 1.257 62 W CB -0.387 29.093 29.460 0.033 0.000 1.145 62 W HN 0.027 nan 8.180 nan 0.000 0.509 63 L N -0.229 121.068 121.223 0.124 0.000 2.049 63 L HA -0.134 4.205 4.340 -0.001 0.000 0.203 63 L C 2.500 179.342 176.870 -0.048 0.000 1.074 63 L CA 1.649 56.466 54.840 -0.038 0.000 0.749 63 L CB -0.947 41.086 42.059 -0.044 0.000 0.907 63 L HN -0.061 nan 8.230 nan 0.000 0.439 64 E N -0.135 120.078 120.200 0.022 0.000 2.077 64 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 64 E C 2.223 178.780 176.600 -0.073 0.000 0.989 64 E CA 1.458 57.861 56.400 0.004 0.000 0.800 64 E CB -0.054 29.683 29.700 0.061 0.000 0.746 64 E HN 0.339 nan 8.360 nan 0.000 0.452 65 S N 0.991 116.647 115.700 -0.074 0.000 2.440 65 S HA -0.166 4.303 4.470 -0.001 0.000 0.238 65 S C 1.591 176.074 174.600 -0.194 0.000 1.010 65 S CA 0.955 59.093 58.200 -0.105 0.000 0.972 65 S CB -0.085 63.077 63.200 -0.064 0.000 0.774 65 S HN 0.285 nan 8.310 nan 0.000 0.501 66 Q N -0.359 119.260 119.800 -0.302 0.000 2.360 66 Q HA 0.274 4.613 4.340 -0.001 0.000 0.202 66 Q C 1.321 176.974 176.000 -0.578 0.000 0.915 66 Q CA 0.307 55.845 55.803 -0.443 0.000 0.943 66 Q CB 0.462 28.855 28.738 -0.576 0.000 1.064 66 Q HN 0.607 nan 8.270 nan 0.000 0.511 67 G N 0.473 109.019 108.800 -0.422 0.000 2.176 67 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.232 67 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.232 67 G C -0.055 174.608 174.900 -0.395 0.000 0.986 67 G CA -0.359 44.506 45.100 -0.391 0.000 0.643 67 G HN 0.374 nan 8.290 nan 0.000 0.522 68 H N 0.519 119.471 119.070 -0.197 0.000 2.551 68 H HA 0.450 5.005 4.556 -0.001 0.000 0.358 68 H C 0.414 175.725 175.328 -0.028 0.000 1.151 68 H CA 0.210 56.177 56.048 -0.136 0.000 1.374 68 H CB 0.965 30.611 29.762 -0.194 0.000 1.473 68 H HN 0.397 nan 8.280 nan 0.000 0.574 69 Q N 1.595 121.496 119.800 0.168 0.000 2.257 69 Q HA 0.144 4.484 4.340 -0.001 0.000 0.255 69 Q C -1.455 174.683 176.000 0.230 0.000 0.920 69 Q CA -0.649 55.245 55.803 0.152 0.000 0.927 69 Q CB 0.762 29.568 28.738 0.113 0.000 1.229 69 Q HN 0.507 nan 8.270 nan 0.000 0.433 70 Y N 5.579 125.909 120.300 0.050 0.000 2.426 70 Y HA 0.370 4.919 4.550 -0.001 0.000 0.325 70 Y C -1.163 174.731 175.900 -0.010 0.000 0.989 70 Y CA -1.286 56.841 58.100 0.046 0.000 1.284 70 Y CB 0.601 39.115 38.460 0.089 0.000 1.104 70 Y HN 0.525 nan 8.280 nan 0.000 0.481 71 I N 7.091 127.629 120.570 -0.053 0.000 2.312 71 I HA 0.322 4.491 4.170 -0.001 0.000 0.290 71 I C -0.719 175.194 176.117 -0.340 0.000 1.008 71 I CA -0.844 60.312 61.300 -0.239 0.000 1.226 71 I CB 1.221 38.994 38.000 -0.378 0.000 1.371 71 I HN 0.187 nan 8.210 nan 0.000 0.468 72 V N 5.495 125.183 119.914 -0.376 0.000 2.409 72 V HA 0.543 4.662 4.120 -0.001 0.000 0.291 72 V C 0.005 175.958 176.094 -0.235 0.000 1.020 72 V CA -0.282 61.781 62.300 -0.395 0.000 0.848 72 V CB 1.874 33.421 31.823 -0.460 0.000 0.990 72 V HN 0.814 nan 8.190 nan 0.000 0.430 73 T N 1.820 116.237 114.554 -0.229 0.000 2.889 73 T HA 0.307 4.657 4.350 -0.001 0.000 0.315 73 T C -0.142 174.497 174.700 -0.102 0.000 1.291 73 T CA -0.291 61.736 62.100 -0.121 0.000 1.028 73 T CB 1.894 70.729 68.868 -0.056 0.000 1.235 73 T HN 0.872 nan 8.240 nan 0.000 0.491 74 D N 1.225 121.600 120.400 -0.041 0.000 2.369 74 D HA 0.085 4.724 4.640 -0.001 0.000 0.211 74 D C -0.032 176.376 176.300 0.179 0.000 1.077 74 D CA -0.169 53.838 54.000 0.011 0.000 0.842 74 D CB 0.332 41.038 40.800 -0.157 0.000 0.947 74 D HN 0.371 nan 8.370 nan 0.000 0.509 75 D N 1.397 121.852 120.400 0.093 0.000 2.441 75 D HA 0.097 4.737 4.640 -0.001 0.000 0.221 75 D C 0.856 177.200 176.300 0.074 0.000 1.156 75 D CA -0.259 53.797 54.000 0.092 0.000 0.896 75 D CB 0.800 41.634 40.800 0.056 0.000 1.028 75 D HN 0.251 nan 8.370 nan 0.000 0.509 76 K N 1.635 122.082 120.400 0.079 0.000 2.440 76 K HA 0.212 4.532 4.320 -0.001 0.000 0.207 76 K C -0.166 176.462 176.600 0.045 0.000 1.112 76 K CA -0.387 55.926 56.287 0.042 0.000 1.036 76 K CB 0.648 33.148 32.500 -0.001 0.000 0.935 76 K HN 0.052 nan 8.250 nan 0.000 0.564 77 E N 1.635 121.866 120.200 0.050 0.000 2.179 77 E HA 0.506 4.855 4.350 -0.001 0.000 0.275 77 E C 0.334 176.956 176.600 0.037 0.000 0.945 77 E CA -0.271 56.161 56.400 0.053 0.000 0.792 77 E CB 1.720 31.452 29.700 0.053 0.000 1.125 77 E HN 0.392 nan 8.360 nan 0.000 0.397 78 G N 3.084 111.903 108.800 0.031 0.000 2.462 78 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.685 78 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.685 78 G C -2.456 172.451 174.900 0.012 0.000 1.295 78 G CA -0.735 44.376 45.100 0.018 0.000 0.941 78 G HN 0.401 nan 8.290 nan 0.000 0.554 79 P HA 0.230 nan 4.420 nan 0.000 0.245 79 P C 0.535 177.830 177.300 -0.009 0.000 1.203 79 P CA 0.911 64.010 63.100 -0.002 0.000 0.792 79 P CB 0.322 32.020 31.700 -0.004 0.000 0.997 80 D N -1.048 119.349 120.400 -0.005 0.000 2.349 80 D HA 0.014 4.653 4.640 -0.001 0.000 0.214 80 D C 0.540 176.835 176.300 -0.009 0.000 1.063 80 D CA 0.059 54.054 54.000 -0.009 0.000 0.847 80 D CB -0.516 40.282 40.800 -0.005 0.000 0.933 80 D HN 0.244 nan 8.370 nan 0.000 0.513 81 C N -0.082 119.218 119.300 -0.001 0.000 2.595 81 C HA 0.355 4.814 4.460 -0.001 0.000 0.384 81 C C 2.276 177.264 174.990 -0.003 0.000 1.289 81 C CA -0.868 58.155 59.018 0.009 0.000 2.372 81 C CB 1.787 29.542 27.740 0.025 0.000 2.593 81 C HN 0.089 nan 8.230 nan 0.000 0.639 82 E N 0.495 120.703 120.200 0.014 0.000 2.108 82 E HA -0.253 4.096 4.350 -0.001 0.000 0.203 82 E C 1.620 178.261 176.600 0.067 0.000 1.022 82 E CA 2.099 58.519 56.400 0.033 0.000 0.823 82 E CB -0.365 29.377 29.700 0.071 0.000 0.744 82 E HN 0.780 nan 8.360 nan 0.000 0.456 83 L N 0.943 122.205 121.223 0.065 0.000 2.012 83 L HA -0.195 4.145 4.340 -0.001 0.000 0.210 83 L C 2.250 179.145 176.870 0.041 0.000 1.073 83 L CA 2.527 57.412 54.840 0.075 0.000 0.748 83 L CB -0.859 41.222 42.059 0.037 0.000 0.891 83 L HN 0.189 nan 8.230 nan 0.000 0.431 84 E N -0.200 120.000 120.200 0.001 0.000 2.160 84 E HA -0.275 4.074 4.350 -0.001 0.000 0.195 84 E C 2.256 178.812 176.600 -0.074 0.000 0.991 84 E CA 1.388 57.775 56.400 -0.021 0.000 0.810 84 E CB -0.258 29.432 29.700 -0.017 0.000 0.742 84 E HN 0.487 nan 8.360 nan 0.000 0.466 85 K N -0.648 119.656 120.400 -0.160 0.000 2.152 85 K HA -0.197 4.122 4.320 -0.001 0.000 0.206 85 K C 1.209 177.576 176.600 -0.389 0.000 1.048 85 K CA 1.565 57.660 56.287 -0.320 0.000 0.933 85 K CB -0.072 32.142 32.500 -0.478 0.000 0.721 85 K HN 0.394 nan 8.250 nan 0.000 0.447 86 H N -0.612 118.451 119.070 -0.012 0.000 2.648 86 H HA 0.089 4.644 4.556 -0.001 0.000 0.265 86 H C 1.988 177.303 175.328 -0.021 0.000 0.961 86 H CA 0.047 56.086 56.048 -0.014 0.000 1.185 86 H CB 0.436 30.191 29.762 -0.012 0.000 1.449 86 H HN 0.127 nan 8.280 nan 0.000 0.523 87 I N 1.744 122.348 120.570 0.057 0.000 2.145 87 I HA -0.204 3.965 4.170 -0.001 0.000 0.244 87 I C -0.574 175.546 176.117 0.005 0.000 1.075 87 I CA 1.582 62.897 61.300 0.025 0.000 1.332 87 I CB -1.741 36.265 38.000 0.011 0.000 1.033 87 I HN 0.187 nan 8.210 nan 0.000 0.410 88 P HA -0.112 nan 4.420 nan 0.000 0.221 88 P C 0.490 177.773 177.300 -0.028 0.000 1.150 88 P CA 1.484 64.575 63.100 -0.015 0.000 0.800 88 P CB -0.116 31.574 31.700 -0.016 0.000 0.787 89 D N -2.389 117.994 120.400 -0.028 0.000 2.500 89 D HA 0.057 4.696 4.640 -0.001 0.000 0.217 89 D C 0.428 176.622 176.300 -0.177 0.000 1.159 89 D CA -0.306 53.645 54.000 -0.082 0.000 0.828 89 D CB -1.083 39.697 40.800 -0.034 0.000 1.039 89 D HN 0.035 nan 8.370 nan 0.000 0.512 90 L N -0.964 120.204 121.223 -0.092 0.000 2.461 90 L HA 0.398 4.737 4.340 -0.001 0.000 0.272 90 L C 0.616 177.381 176.870 -0.174 0.000 1.197 90 L CA 0.220 55.012 54.840 -0.080 0.000 0.836 90 L CB 0.288 42.358 42.059 0.018 0.000 1.105 90 L HN -0.179 nan 8.230 nan 0.000 0.477 91 H N 0.987 120.110 119.070 0.088 0.000 2.486 91 H HA 0.419 4.975 4.556 -0.001 0.000 0.287 91 H C -0.311 175.060 175.328 0.072 0.000 1.010 91 H CA 0.616 56.726 56.048 0.103 0.000 1.324 91 H CB 0.623 30.479 29.762 0.157 0.000 1.446 91 H HN 0.401 nan 8.280 nan 0.000 0.537 92 V N 1.598 121.610 119.914 0.162 0.000 2.638 92 V HA 0.219 4.339 4.120 -0.001 0.000 0.306 92 V C -1.312 174.809 176.094 0.046 0.000 1.052 92 V CA -0.926 61.408 62.300 0.057 0.000 0.885 92 V CB 2.656 34.495 31.823 0.026 0.000 0.999 92 V HN 0.025 nan 8.190 nan 0.000 0.424 93 L N 6.263 127.492 121.223 0.010 0.000 2.319 93 L HA 0.652 4.991 4.340 -0.001 0.000 0.281 93 L C -0.630 176.241 176.870 0.003 0.000 1.005 93 L CA 0.024 54.866 54.840 0.004 0.000 0.828 93 L CB 1.145 43.202 42.059 -0.004 0.000 1.227 93 L HN 0.561 nan 8.230 nan 0.000 0.415 94 I N 4.752 125.333 120.570 0.017 0.000 2.312 94 I HA 0.380 4.549 4.170 -0.001 0.000 0.290 94 I C 0.384 176.513 176.117 0.019 0.000 1.008 94 I CA -0.193 61.146 61.300 0.065 0.000 1.226 94 I CB 1.173 39.297 38.000 0.206 0.000 1.371 94 I HN 0.763 nan 8.210 nan 0.000 0.468 95 S N 3.572 119.311 115.700 0.066 0.000 2.767 95 S HA 0.688 5.157 4.470 -0.001 0.000 0.300 95 S C -0.246 174.403 174.600 0.082 0.000 1.123 95 S CA -0.679 57.549 58.200 0.047 0.000 0.992 95 S CB 2.274 65.551 63.200 0.129 0.000 1.138 95 S HN 0.543 nan 8.310 nan 0.000 0.550 96 T N 0.775 115.308 114.554 -0.035 0.000 3.032 96 T HA 0.508 4.857 4.350 -0.001 0.000 0.312 96 T C -2.543 171.884 174.700 -0.454 0.000 1.078 96 T CA -1.457 60.567 62.100 -0.128 0.000 1.028 96 T CB 1.408 70.400 68.868 0.206 0.000 1.091 96 T HN 0.319 nan 8.240 nan 0.000 0.457 97 P HA -0.005 nan 4.420 nan 0.000 0.219 97 P C 0.833 177.728 177.300 -0.675 0.000 1.146 97 P CA 1.000 63.583 63.100 -0.862 0.000 0.808 97 P CB -0.049 31.149 31.700 -0.837 0.000 0.779 98 F N -3.093 116.739 119.950 -0.196 0.000 2.661 98 F HA 0.070 4.596 4.527 -0.001 0.000 0.298 98 F C 1.073 176.960 175.800 0.145 0.000 1.137 98 F CA 0.767 58.672 58.000 -0.158 0.000 1.454 98 F CB -0.906 38.015 39.000 -0.133 0.000 1.103 98 F HN 0.031 nan 8.300 nan 0.000 0.577 99 H N -0.031 119.091 119.070 0.086 0.000 2.734 99 H HA 0.257 4.812 4.556 -0.001 0.000 0.247 99 H C -2.983 172.273 175.328 -0.121 0.000 1.415 99 H CA -2.045 54.040 56.048 0.061 0.000 1.514 99 H CB 0.841 30.729 29.762 0.210 0.000 1.841 99 H HN -0.258 nan 8.280 nan 0.000 0.609 100 P HA 0.251 nan 4.420 nan 0.000 0.287 100 P C -0.179 176.749 177.300 -0.620 0.000 1.307 100 P CA -0.368 62.361 63.100 -0.617 0.000 0.777 100 P CB 1.161 32.395 31.700 -0.777 0.000 0.883 101 A N 4.870 127.504 122.820 -0.310 0.000 2.537 101 A HA 0.064 4.384 4.320 -0.001 0.000 0.260 101 A C -0.446 177.056 177.584 -0.137 0.000 1.082 101 A CA 0.180 52.119 52.037 -0.163 0.000 0.765 101 A CB -0.898 18.078 19.000 -0.041 0.000 1.019 101 A HN 0.435 nan 8.150 nan 0.000 0.507 102 Y N 2.235 122.565 120.300 0.051 0.000 2.504 102 Y HA 0.312 4.862 4.550 -0.001 0.000 0.351 102 Y C 0.409 176.326 175.900 0.028 0.000 0.988 102 Y CA -0.209 57.924 58.100 0.056 0.000 1.239 102 Y CB 0.944 39.422 38.460 0.030 0.000 1.128 102 Y HN 0.360 nan 8.280 nan 0.000 0.525 103 V N 4.486 124.482 119.914 0.137 0.000 2.174 103 V HA 0.089 4.209 4.120 -0.001 0.000 0.259 103 V C 0.537 176.664 176.094 0.054 0.000 1.261 103 V CA -0.724 61.612 62.300 0.060 0.000 1.137 103 V CB -0.808 31.015 31.823 0.001 0.000 1.290 103 V HN 0.878 nan 8.190 nan 0.000 0.486 104 T N 0.781 115.375 114.554 0.067 0.000 2.802 104 T HA 0.367 4.716 4.350 -0.001 0.000 0.305 104 T C 1.521 176.235 174.700 0.022 0.000 1.053 104 T CA 0.183 62.308 62.100 0.043 0.000 1.058 104 T CB 1.499 70.388 68.868 0.036 0.000 0.988 104 T HN 0.514 nan 8.240 nan 0.000 0.539 105 A N 0.246 123.075 122.820 0.014 0.000 2.015 105 A HA -0.023 4.297 4.320 -0.001 0.000 0.219 105 A C 2.280 179.868 177.584 0.007 0.000 1.163 105 A CA 1.698 53.740 52.037 0.008 0.000 0.646 105 A CB -1.041 17.962 19.000 0.005 0.000 0.806 105 A HN 1.069 nan 8.150 nan 0.000 0.448 106 E N 0.008 120.212 120.200 0.008 0.000 2.028 106 E HA -0.208 4.141 4.350 -0.001 0.000 0.191 106 E C 2.127 178.731 176.600 0.007 0.000 0.988 106 E CA 1.292 57.696 56.400 0.006 0.000 0.799 106 E CB -0.249 29.454 29.700 0.005 0.000 0.755 106 E HN 0.540 nan 8.360 nan 0.000 0.447 107 R N 0.083 120.590 120.500 0.012 0.000 2.091 107 R HA -0.095 4.245 4.340 -0.001 0.000 0.238 107 R C 2.504 178.809 176.300 0.008 0.000 1.136 107 R CA 1.779 57.886 56.100 0.013 0.000 0.959 107 R CB -0.377 29.937 30.300 0.023 0.000 0.856 107 R HN 0.344 nan 8.270 nan 0.000 0.437 108 I N 0.680 121.255 120.570 0.007 0.000 2.361 108 I HA -0.287 3.882 4.170 -0.001 0.000 0.251 108 I C 2.576 178.695 176.117 0.004 0.000 1.133 108 I CA 1.177 62.479 61.300 0.004 0.000 1.413 108 I CB -0.175 37.826 38.000 0.001 0.000 1.073 108 I HN 0.164 nan 8.210 nan 0.000 0.424 109 K N 1.408 121.810 120.400 0.004 0.000 2.116 109 K HA -0.192 4.127 4.320 -0.001 0.000 0.203 109 K C 2.158 178.759 176.600 0.002 0.000 1.052 109 K CA 1.216 57.505 56.287 0.003 0.000 0.952 109 K CB 0.055 32.556 32.500 0.003 0.000 0.729 109 K HN 0.112 nan 8.250 nan 0.000 0.446 110 K N 0.265 120.666 120.400 0.001 0.000 2.288 110 K HA 0.029 4.348 4.320 -0.001 0.000 0.201 110 K C 0.135 176.734 176.600 -0.003 0.000 1.048 110 K CA 0.568 56.855 56.287 -0.001 0.000 0.956 110 K CB 0.090 32.589 32.500 -0.001 0.000 0.746 110 K HN 0.115 nan 8.250 nan 0.000 0.461 111 A N 1.750 124.569 122.820 -0.001 0.000 3.004 111 A HA 0.122 4.441 4.320 -0.001 0.000 0.286 111 A C 0.534 178.115 177.584 -0.007 0.000 1.632 111 A CA -0.298 51.737 52.037 -0.005 0.000 1.339 111 A CB 0.118 19.117 19.000 -0.001 0.000 1.136 111 A HN 0.094 nan 8.150 nan 0.000 0.577 112 K N 0.797 121.190 120.400 -0.011 0.000 2.217 112 K HA -0.046 4.273 4.320 -0.001 0.000 0.202 112 K C 0.669 177.267 176.600 -0.003 0.000 1.051 112 K CA 0.950 57.234 56.287 -0.005 0.000 0.952 112 K CB 0.118 32.616 32.500 -0.004 0.000 0.736 112 K HN 0.589 nan 8.250 nan 0.000 0.453 113 N N 0.584 119.262 118.700 -0.036 0.000 2.325 113 N HA -0.030 4.709 4.740 -0.001 0.000 0.182 113 N C 0.252 175.763 175.510 0.002 0.000 1.088 113 N CA -0.136 52.883 53.050 -0.051 0.000 0.879 113 N CB 0.036 38.365 38.487 -0.264 0.000 0.983 113 N HN 0.041 nan 8.380 nan 0.000 0.471 114 L N 1.765 122.987 121.223 -0.001 0.000 2.559 114 L HA -0.023 4.316 4.340 -0.001 0.000 0.274 114 L C 1.016 177.927 176.870 0.068 0.000 1.205 114 L CA 0.878 55.737 54.840 0.032 0.000 0.907 114 L CB 0.529 42.596 42.059 0.013 0.000 1.153 114 L HN -0.093 nan 8.230 nan 0.000 0.490 115 K N 4.249 124.709 120.400 0.100 0.000 2.462 115 K HA 0.295 4.614 4.320 -0.001 0.000 0.201 115 K C -0.776 175.852 176.600 0.046 0.000 1.268 115 K CA -0.062 56.288 56.287 0.105 0.000 0.933 115 K CB 0.623 33.243 32.500 0.200 0.000 1.162 115 K HN 0.488 nan 8.250 nan 0.000 0.527 116 L N 1.247 122.462 121.223 -0.014 0.000 2.436 116 L HA 0.460 4.800 4.340 -0.001 0.000 0.268 116 L C -1.756 175.072 176.870 -0.071 0.000 0.974 116 L CA -0.571 54.212 54.840 -0.094 0.000 0.826 116 L CB 1.690 43.529 42.059 -0.367 0.000 1.291 116 L HN -0.101 nan 8.230 nan 0.000 0.406 117 L N 6.114 127.310 121.223 -0.044 0.000 2.316 117 L HA 0.551 4.890 4.340 -0.001 0.000 0.280 117 L C -1.019 175.824 176.870 -0.045 0.000 1.006 117 L CA -0.315 54.500 54.840 -0.042 0.000 0.836 117 L CB 1.566 43.596 42.059 -0.049 0.000 1.221 117 L HN 0.502 nan 8.230 nan 0.000 0.418 118 L N 2.931 124.126 121.223 -0.047 0.000 2.313 118 L HA 0.501 4.840 4.340 -0.001 0.000 0.283 118 L C -0.115 176.747 176.870 -0.014 0.000 1.013 118 L CA -0.425 54.378 54.840 -0.061 0.000 0.816 118 L CB 2.110 44.109 42.059 -0.101 0.000 1.236 118 L HN 0.488 nan 8.230 nan 0.000 0.419 119 T N 2.540 117.081 114.554 -0.023 0.000 2.728 119 T HA 0.351 4.701 4.350 -0.001 0.000 0.296 119 T C 0.396 175.063 174.700 -0.055 0.000 0.940 119 T CA -0.396 61.707 62.100 0.005 0.000 1.013 119 T CB 1.197 70.082 68.868 0.028 0.000 0.912 119 T HN 0.636 nan 8.240 nan 0.000 0.484 120 A N 3.634 126.417 122.820 -0.061 0.000 2.805 120 A HA 0.687 5.007 4.320 -0.001 0.000 0.301 120 A C 1.093 178.316 177.584 -0.601 0.000 1.557 120 A CA 0.225 52.158 52.037 -0.173 0.000 1.254 120 A CB -0.980 18.009 19.000 -0.018 0.000 1.114 120 A HN 1.223 nan 8.150 nan 0.000 0.553 121 G N 0.483 109.028 108.800 -0.426 0.000 2.291 121 G HA2 0.215 4.175 3.960 -0.001 0.000 0.249 121 G HA3 0.215 4.175 3.960 -0.001 0.000 0.249 121 G C -1.130 173.708 174.900 -0.104 0.000 1.340 121 G CA -0.468 44.426 45.100 -0.344 0.000 1.017 121 G HN 0.734 nan 8.290 nan 0.000 0.470 122 I N 1.144 121.683 120.570 -0.053 0.000 2.533 122 I HA 0.616 4.785 4.170 -0.001 0.000 0.290 122 I C 0.363 176.511 176.117 0.051 0.000 1.056 122 I CA 0.062 61.379 61.300 0.028 0.000 1.057 122 I CB 1.881 39.925 38.000 0.073 0.000 1.240 122 I HN 2.076 nan 8.210 nan 0.000 0.423 123 G N 3.227 112.098 108.800 0.119 0.000 3.373 123 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.685 123 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.685 123 G C -0.293 174.733 174.900 0.210 0.000 1.166 123 G CA -0.660 44.558 45.100 0.196 0.000 1.063 123 G HN 0.567 nan 8.290 nan 0.000 0.481 124 S N 0.735 116.520 115.700 0.142 0.000 2.588 124 S HA 0.199 4.668 4.470 -0.001 0.000 0.245 124 S C 1.463 175.952 174.600 -0.185 0.000 1.021 124 S CA 0.403 58.546 58.200 -0.096 0.000 1.006 124 S CB 0.193 63.266 63.200 -0.212 0.000 0.830 124 S HN 0.862 nan 8.310 nan 0.000 0.468 125 D N 0.785 121.252 120.400 0.112 0.000 2.347 125 D HA -0.163 4.476 4.640 -0.001 0.000 0.215 125 D C 1.632 178.019 176.300 0.143 0.000 0.976 125 D CA 0.562 54.657 54.000 0.158 0.000 0.884 125 D CB -0.373 40.585 40.800 0.263 0.000 0.915 125 D HN 0.560 nan 8.370 nan 0.000 0.526 126 H N 0.389 119.506 119.070 0.079 0.000 2.561 126 H HA 0.093 4.648 4.556 -0.001 0.000 0.278 126 H C 0.321 175.705 175.328 0.093 0.000 1.014 126 H CA 0.172 56.273 56.048 0.088 0.000 1.211 126 H CB -0.487 29.179 29.762 -0.160 0.000 1.365 126 H HN 0.250 nan 8.280 nan 0.000 0.594 127 I N 2.030 122.448 120.570 -0.254 0.000 2.412 127 I HA 0.014 4.183 4.170 -0.001 0.000 0.296 127 I C 0.365 176.446 176.117 -0.060 0.000 0.987 127 I CA -0.777 60.423 61.300 -0.166 0.000 1.180 127 I CB 1.831 39.670 38.000 -0.270 0.000 1.340 127 I HN -0.077 nan 8.210 nan 0.000 0.455 128 D N 6.585 126.976 120.400 -0.015 0.000 2.385 128 D HA 0.049 4.688 4.640 -0.001 0.000 0.260 128 D C 1.003 177.287 176.300 -0.026 0.000 1.326 128 D CA 0.380 54.379 54.000 -0.002 0.000 1.023 128 D CB 0.629 41.434 40.800 0.009 0.000 1.083 128 D HN 0.473 nan 8.370 nan 0.000 0.517 129 L N 2.495 123.695 121.223 -0.037 0.000 2.141 129 L HA -0.170 4.170 4.340 -0.001 0.000 0.209 129 L C 2.462 179.311 176.870 -0.034 0.000 1.094 129 L CA 0.602 55.404 54.840 -0.063 0.000 0.763 129 L CB -0.146 41.853 42.059 -0.100 0.000 0.908 129 L HN 0.342 nan 8.230 nan 0.000 0.437 130 Q N -0.030 119.764 119.800 -0.010 0.000 2.016 130 Q HA -0.137 4.202 4.340 -0.001 0.000 0.200 130 Q C 2.494 178.491 176.000 -0.004 0.000 0.978 130 Q CA 1.709 57.511 55.803 -0.000 0.000 0.833 130 Q CB -0.410 28.335 28.738 0.011 0.000 0.895 130 Q HN 0.496 nan 8.270 nan 0.000 0.427 131 A N 1.491 124.309 122.820 -0.004 0.000 1.873 131 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 131 A C 2.375 179.954 177.584 -0.009 0.000 1.193 131 A CA 2.558 54.592 52.037 -0.004 0.000 0.629 131 A CB -0.990 18.009 19.000 -0.002 0.000 0.826 131 A HN 0.401 nan 8.150 nan 0.000 0.447 132 A N -0.287 122.522 122.820 -0.018 0.000 1.892 132 A HA 0.030 4.349 4.320 -0.001 0.000 0.218 132 A C 2.568 180.142 177.584 -0.017 0.000 1.188 132 A CA 2.787 54.811 52.037 -0.022 0.000 0.631 132 A CB -1.239 17.736 19.000 -0.040 0.000 0.822 132 A HN 1.263 nan 8.150 nan 0.000 0.447 133 A N -0.331 122.478 122.820 -0.019 0.000 1.883 133 A HA 0.103 4.422 4.320 -0.001 0.000 0.217 133 A C 2.542 180.120 177.584 -0.010 0.000 1.186 133 A CA 2.481 54.508 52.037 -0.016 0.000 0.624 133 A CB -1.136 17.855 19.000 -0.015 0.000 0.822 133 A HN 1.209 nan 8.150 nan 0.000 0.444 134 A N -0.490 122.326 122.820 -0.006 0.000 1.969 134 A HA 0.250 4.569 4.320 -0.001 0.000 0.218 134 A C 2.289 179.872 177.584 -0.002 0.000 1.169 134 A CA 1.738 53.773 52.037 -0.003 0.000 0.635 134 A CB -0.783 18.217 19.000 -0.001 0.000 0.810 134 A HN 1.134 nan 8.150 nan 0.000 0.445 135 A N -1.546 121.273 122.820 -0.002 0.000 2.235 135 A HA 0.388 4.707 4.320 -0.001 0.000 0.208 135 A C 1.805 179.391 177.584 0.004 0.000 1.172 135 A CA 1.198 53.236 52.037 0.002 0.000 0.786 135 A CB -1.093 17.908 19.000 0.002 0.000 0.804 135 A HN 1.868 nan 8.150 nan 0.000 0.479 136 G N -1.108 107.692 108.800 -0.000 0.000 2.153 136 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.252 136 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.252 136 G C 0.114 175.018 174.900 0.007 0.000 0.994 136 G CA 0.448 45.548 45.100 0.001 0.000 0.698 136 G HN 0.476 nan 8.290 nan 0.000 0.521 137 L N 0.284 121.510 121.223 0.006 0.000 2.453 137 L HA 0.511 4.851 4.340 -0.001 0.000 0.261 137 L C 0.739 177.617 176.870 0.014 0.000 1.179 137 L CA -0.255 54.593 54.840 0.012 0.000 0.813 137 L CB 0.926 42.987 42.059 0.004 0.000 1.110 137 L HN 0.094 nan 8.230 nan 0.000 0.466 138 T N 1.619 116.192 114.554 0.032 0.000 2.771 138 T HA 0.482 4.831 4.350 -0.001 0.000 0.281 138 T C -0.280 174.461 174.700 0.069 0.000 0.982 138 T CA -0.389 61.752 62.100 0.070 0.000 0.978 138 T CB 1.532 70.459 68.868 0.099 0.000 0.930 138 T HN 0.223 nan 8.240 nan 0.000 0.447 139 V N 2.605 122.567 119.914 0.080 0.000 2.487 139 V HA 0.886 5.005 4.120 -0.001 0.000 0.298 139 V C -0.050 176.087 176.094 0.073 0.000 1.028 139 V CA -0.743 61.572 62.300 0.025 0.000 0.860 139 V CB 1.293 33.081 31.823 -0.060 0.000 0.991 139 V HN 1.098 nan 8.190 nan 0.000 0.427 140 A N 4.409 127.247 122.820 0.029 0.000 2.556 140 A HA 1.001 5.320 4.320 -0.001 0.000 0.294 140 A C -0.819 176.719 177.584 -0.075 0.000 1.091 140 A CA -0.617 51.415 52.037 -0.009 0.000 0.704 140 A CB 2.138 21.141 19.000 0.004 0.000 1.300 140 A HN 0.950 nan 8.150 nan 0.000 0.406 141 E N -0.457 119.693 120.200 -0.084 0.000 2.433 141 E HA 0.571 4.920 4.350 -0.001 0.000 0.278 141 E C -1.604 174.953 176.600 -0.072 0.000 0.976 141 E CA -0.996 55.363 56.400 -0.069 0.000 0.793 141 E CB 1.664 31.352 29.700 -0.021 0.000 1.311 141 E HN 0.319 nan 8.360 nan 0.000 0.460 142 V N 2.033 121.918 119.914 -0.048 0.000 2.223 142 V HA 0.132 4.251 4.120 -0.001 0.000 0.249 142 V C 0.068 176.168 176.094 0.011 0.000 1.233 142 V CA -0.327 61.956 62.300 -0.028 0.000 1.131 142 V CB -0.235 31.596 31.823 0.014 0.000 1.298 142 V HN 0.666 nan 8.190 nan 0.000 0.498 143 T N 3.585 118.143 114.554 0.006 0.000 2.905 143 T HA 0.321 4.670 4.350 -0.001 0.000 0.299 143 T C 1.440 176.159 174.700 0.032 0.000 1.024 143 T CA 1.363 63.481 62.100 0.030 0.000 1.151 143 T CB 0.575 69.463 68.868 0.033 0.000 0.987 143 T HN 1.221 nan 8.240 nan 0.000 0.535 144 G N 2.613 111.438 108.800 0.043 0.000 2.212 144 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.266 144 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.266 144 G C 1.355 176.284 174.900 0.049 0.000 0.978 144 G CA 1.016 46.138 45.100 0.038 0.000 0.632 144 G HN 1.000 nan 8.290 nan 0.000 0.537 145 S N 0.757 116.500 115.700 0.071 0.000 2.399 145 S HA -0.097 4.372 4.470 -0.001 0.000 0.231 145 S C 1.473 176.142 174.600 0.116 0.000 1.022 145 S CA 1.791 60.049 58.200 0.097 0.000 0.983 145 S CB -0.231 63.066 63.200 0.162 0.000 0.803 145 S HN 1.350 nan 8.310 nan 0.000 0.480 146 N N 0.709 119.490 118.700 0.134 0.000 2.377 146 N HA 0.146 4.885 4.740 -0.001 0.000 0.259 146 N C 0.907 176.474 175.510 0.095 0.000 1.332 146 N CA 0.278 53.409 53.050 0.135 0.000 0.877 146 N CB -0.046 38.580 38.487 0.232 0.000 1.299 146 N HN 0.401 nan 8.380 nan 0.000 0.501 147 V N -2.706 117.248 119.914 0.066 0.000 2.427 147 V HA -0.078 4.041 4.120 -0.001 0.000 0.248 147 V C 1.813 177.923 176.094 0.026 0.000 1.051 147 V CA 0.990 63.317 62.300 0.045 0.000 1.048 147 V CB -0.840 31.002 31.823 0.031 0.000 0.666 147 V HN 0.066 nan 8.190 nan 0.000 0.456 148 V N 1.612 121.538 119.914 0.019 0.000 2.295 148 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 148 V C 2.917 179.014 176.094 0.005 0.000 1.049 148 V CA 2.468 64.772 62.300 0.006 0.000 1.024 148 V CB -0.974 30.849 31.823 -0.000 0.000 0.648 148 V HN 0.669 nan 8.190 nan 0.000 0.447 149 S N 0.306 116.015 115.700 0.015 0.000 2.365 149 S HA -0.220 4.249 4.470 -0.001 0.000 0.225 149 S C 1.980 176.588 174.600 0.014 0.000 1.039 149 S CA 1.797 60.004 58.200 0.012 0.000 1.033 149 S CB -0.538 62.679 63.200 0.029 0.000 0.887 149 S HN 0.406 nan 8.310 nan 0.000 0.447 150 V N 2.044 121.979 119.914 0.034 0.000 2.427 150 V HA -0.119 4.000 4.120 -0.001 0.000 0.248 150 V C 2.711 178.799 176.094 -0.010 0.000 1.051 150 V CA 1.453 63.769 62.300 0.027 0.000 1.048 150 V CB -1.355 30.499 31.823 0.052 0.000 0.666 150 V HN 0.560 nan 8.190 nan 0.000 0.456 151 A N -0.100 122.712 122.820 -0.013 0.000 1.902 151 A HA -0.242 4.077 4.320 -0.001 0.000 0.217 151 A C 2.182 179.740 177.584 -0.044 0.000 1.181 151 A CA 1.885 53.903 52.037 -0.031 0.000 0.623 151 A CB -0.455 18.530 19.000 -0.024 0.000 0.818 151 A HN 0.615 nan 8.150 nan 0.000 0.443 152 E N -0.590 119.590 120.200 -0.034 0.000 2.058 152 E HA -0.248 4.102 4.350 -0.001 0.000 0.194 152 E C 1.736 178.298 176.600 -0.063 0.000 0.997 152 E CA 1.468 57.843 56.400 -0.042 0.000 0.801 152 E CB -0.247 29.433 29.700 -0.034 0.000 0.746 152 E HN 0.722 nan 8.360 nan 0.000 0.450 153 D N 0.312 120.678 120.400 -0.056 0.000 2.144 153 D HA -0.140 4.499 4.640 -0.001 0.000 0.200 153 D C 1.739 177.981 176.300 -0.096 0.000 0.978 153 D CA 0.975 54.933 54.000 -0.070 0.000 0.833 153 D CB 0.190 40.964 40.800 -0.044 0.000 0.961 153 D HN 0.147 nan 8.370 nan 0.000 0.470 154 E N -0.172 119.972 120.200 -0.093 0.000 2.051 154 E HA -0.166 4.183 4.350 -0.001 0.000 0.192 154 E C 2.180 178.694 176.600 -0.144 0.000 0.991 154 E CA 0.504 56.831 56.400 -0.121 0.000 0.799 154 E CB -0.094 29.541 29.700 -0.107 0.000 0.748 154 E HN 0.332 nan 8.360 nan 0.000 0.449 155 L N 0.765 121.904 121.223 -0.140 0.000 2.093 155 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 155 L C 2.532 179.288 176.870 -0.189 0.000 1.085 155 L CA 0.799 55.525 54.840 -0.189 0.000 0.755 155 L CB -0.087 41.858 42.059 -0.190 0.000 0.904 155 L HN 0.256 nan 8.230 nan 0.000 0.435 156 M N -0.614 118.896 119.600 -0.150 0.000 2.108 156 M HA -0.291 4.188 4.480 -0.001 0.000 0.261 156 M C 2.312 178.513 176.300 -0.166 0.000 1.066 156 M CA 1.860 57.069 55.300 -0.152 0.000 1.107 156 M CB -0.133 32.382 32.600 -0.142 0.000 1.356 156 M HN 0.159 nan 8.290 nan 0.000 0.406 157 R N 0.076 120.480 120.500 -0.161 0.000 2.090 157 R HA 0.000 4.339 4.340 -0.001 0.000 0.228 157 R C 2.094 178.299 176.300 -0.158 0.000 1.110 157 R CA 1.528 57.532 56.100 -0.160 0.000 0.973 157 R CB -0.392 29.804 30.300 -0.174 0.000 0.869 157 R HN 0.449 nan 8.270 nan 0.000 0.440 158 I N 0.921 121.388 120.570 -0.171 0.000 2.163 158 I HA -0.345 3.824 4.170 -0.001 0.000 0.243 158 I C 2.161 178.193 176.117 -0.142 0.000 1.085 158 I CA 1.505 62.705 61.300 -0.166 0.000 1.347 158 I CB -0.337 37.545 38.000 -0.197 0.000 1.044 158 I HN 0.145 nan 8.210 nan 0.000 0.408 159 L N 0.270 121.400 121.223 -0.155 0.000 1.994 159 L HA -0.234 4.105 4.340 -0.001 0.000 0.208 159 L C 2.567 179.400 176.870 -0.061 0.000 1.071 159 L CA 1.547 56.323 54.840 -0.107 0.000 0.745 159 L CB -0.519 41.476 42.059 -0.107 0.000 0.892 159 L HN 0.189 nan 8.230 nan 0.000 0.431 160 I N -0.307 120.212 120.570 -0.085 0.000 2.145 160 I HA -0.373 3.796 4.170 -0.001 0.000 0.244 160 I C 2.419 178.548 176.117 0.021 0.000 1.075 160 I CA 1.630 62.914 61.300 -0.027 0.000 1.332 160 I CB -0.240 37.716 38.000 -0.075 0.000 1.033 160 I HN 0.238 nan 8.210 nan 0.000 0.410 161 L N -1.108 120.097 121.223 -0.031 0.000 2.023 161 L HA -0.198 4.141 4.340 -0.001 0.000 0.205 161 L C 2.574 179.435 176.870 -0.015 0.000 1.073 161 L CA 0.931 55.754 54.840 -0.029 0.000 0.745 161 L CB -0.487 41.531 42.059 -0.069 0.000 0.900 161 L HN 0.262 nan 8.230 nan 0.000 0.435 162 M N 0.246 119.831 119.600 -0.025 0.000 2.108 162 M HA -0.193 4.286 4.480 -0.001 0.000 0.261 162 M C 2.098 178.424 176.300 0.044 0.000 1.066 162 M CA 1.894 57.197 55.300 0.005 0.000 1.107 162 M CB -0.298 32.296 32.600 -0.010 0.000 1.356 162 M HN 0.015 nan 8.290 nan 0.000 0.406 163 R N -0.907 119.613 120.500 0.034 0.000 2.317 163 R HA 0.147 4.486 4.340 -0.001 0.000 0.208 163 R C 0.264 176.588 176.300 0.040 0.000 0.914 163 R CA 0.305 56.430 56.100 0.042 0.000 1.060 163 R CB -0.329 30.001 30.300 0.050 0.000 1.015 163 R HN 0.396 nan 8.270 nan 0.000 0.498 164 N N 0.183 118.907 118.700 0.041 0.000 2.756 164 N HA -0.227 4.512 4.740 -0.001 0.000 0.248 164 N C 0.186 175.729 175.510 0.054 0.000 1.062 164 N CA 0.168 53.231 53.050 0.022 0.000 0.696 164 N CB -1.480 36.977 38.487 -0.050 0.000 0.946 164 N HN 0.330 nan 8.380 nan 0.000 0.548 165 F N -0.277 119.655 119.950 -0.029 0.000 2.171 165 F HA -0.064 4.462 4.527 -0.001 0.000 0.300 165 F C 1.800 177.612 175.800 0.021 0.000 1.090 165 F CA 1.642 59.635 58.000 -0.012 0.000 1.293 165 F CB -0.058 38.929 39.000 -0.022 0.000 1.013 165 F HN 0.088 nan 8.300 nan 0.000 0.486 166 V N 1.327 121.260 119.914 0.033 0.000 2.307 166 V HA -0.182 3.937 4.120 -0.001 0.000 0.245 166 V C -0.340 175.705 176.094 -0.081 0.000 1.045 166 V CA 2.143 64.435 62.300 -0.013 0.000 1.024 166 V CB -1.739 30.147 31.823 0.104 0.000 0.651 166 V HN 0.203 nan 8.190 nan 0.000 0.449 167 P HA -0.126 nan 4.420 nan 0.000 0.218 167 P C 1.641 178.863 177.300 -0.129 0.000 1.148 167 P CA 1.826 64.890 63.100 -0.060 0.000 0.822 167 P CB -0.268 31.414 31.700 -0.030 0.000 0.784 168 G N -1.609 107.065 108.800 -0.211 0.000 2.403 168 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.216 168 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.216 168 G C 1.554 176.267 174.900 -0.311 0.000 1.154 168 G CA 0.361 45.298 45.100 -0.273 0.000 0.784 168 G HN 0.235 nan 8.290 nan 0.000 0.538 169 Y N 2.048 122.006 120.300 -0.570 0.000 2.200 169 Y HA -0.107 4.442 4.550 -0.001 0.000 0.290 169 Y C 2.633 178.408 175.900 -0.209 0.000 1.137 169 Y CA 1.746 59.577 58.100 -0.449 0.000 1.163 169 Y CB -0.162 37.933 38.460 -0.609 0.000 0.988 169 Y HN 0.112 nan 8.280 nan 0.000 0.518 170 N N 0.534 119.156 118.700 -0.130 0.000 2.094 170 N HA -0.220 4.519 4.740 -0.001 0.000 0.191 170 N C 1.734 177.146 175.510 -0.163 0.000 1.023 170 N CA 1.923 54.901 53.050 -0.120 0.000 0.857 170 N CB -0.506 37.974 38.487 -0.011 0.000 1.013 170 N HN 0.592 nan 8.380 nan 0.000 0.426 171 Q N 0.092 119.798 119.800 -0.157 0.000 2.084 171 Q HA -0.046 4.293 4.340 -0.001 0.000 0.202 171 Q C 2.077 177.992 176.000 -0.141 0.000 0.978 171 Q CA 0.975 56.701 55.803 -0.128 0.000 0.844 171 Q CB -0.086 28.569 28.738 -0.138 0.000 0.898 171 Q HN 0.161 nan 8.270 nan 0.000 0.426 172 V N 0.986 120.771 119.914 -0.215 0.000 2.343 172 V HA -0.231 3.888 4.120 -0.001 0.000 0.247 172 V C 2.389 178.369 176.094 -0.191 0.000 1.051 172 V CA 1.862 64.051 62.300 -0.184 0.000 1.036 172 V CB -0.580 31.113 31.823 -0.216 0.000 0.654 172 V HN 0.397 nan 8.190 nan 0.000 0.451 173 V N -1.792 117.938 119.914 -0.306 0.000 2.488 173 V HA -0.085 4.034 4.120 -0.001 0.000 0.246 173 V C 1.979 178.005 176.094 -0.113 0.000 1.046 173 V CA 1.482 63.643 62.300 -0.232 0.000 1.053 173 V CB -0.845 30.801 31.823 -0.296 0.000 0.679 173 V HN 0.462 nan 8.190 nan 0.000 0.458 174 K N 1.264 121.605 120.400 -0.098 0.000 2.589 174 K HA 0.222 4.541 4.320 -0.001 0.000 0.192 174 K C 1.496 178.083 176.600 -0.022 0.000 1.029 174 K CA 0.680 56.940 56.287 -0.045 0.000 1.031 174 K CB -0.367 32.113 32.500 -0.034 0.000 0.821 174 K HN 0.841 nan 8.250 nan 0.000 0.502 175 G N 2.122 110.908 108.800 -0.022 0.000 2.166 175 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.260 175 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.260 175 G C -0.153 174.775 174.900 0.048 0.000 0.986 175 G CA 0.497 45.605 45.100 0.012 0.000 0.683 175 G HN 0.457 nan 8.290 nan 0.000 0.527 176 E N -1.497 118.728 120.200 0.042 0.000 2.351 176 E HA 0.565 4.914 4.350 -0.001 0.000 0.255 176 E C -0.162 176.550 176.600 0.187 0.000 1.188 176 E CA -0.668 55.780 56.400 0.079 0.000 0.940 176 E CB 0.912 30.629 29.700 0.028 0.000 1.094 176 E HN 0.304 nan 8.360 nan 0.000 0.474 177 W N 2.148 123.432 121.300 -0.026 0.000 2.783 177 W HA 0.191 4.850 4.660 -0.002 0.000 0.304 177 W C -1.858 174.653 176.519 -0.013 0.000 1.056 177 W CA -0.294 57.038 57.345 -0.021 0.000 1.175 177 W CB 0.469 29.918 29.460 -0.018 0.000 1.029 177 W HN 0.612 nan 8.180 nan 0.000 0.331 178 N N 4.642 123.293 118.700 -0.081 0.000 2.707 178 N HA 0.171 4.910 4.740 -0.001 0.000 0.249 178 N C 0.446 175.872 175.510 -0.140 0.000 1.299 178 N CA -0.210 52.828 53.050 -0.021 0.000 0.769 178 N CB 1.253 39.748 38.487 0.012 0.000 1.236 178 N HN 0.027 nan 8.380 nan 0.000 0.524 179 V N 2.167 121.976 119.914 -0.175 0.000 2.282 179 V HA -0.276 3.843 4.120 -0.001 0.000 0.249 179 V C 2.554 178.609 176.094 -0.065 0.000 1.057 179 V CA 2.550 64.741 62.300 -0.181 0.000 1.032 179 V CB -0.699 31.077 31.823 -0.079 0.000 0.645 179 V HN 0.748 nan 8.190 nan 0.000 0.447 180 A N 0.386 123.204 122.820 -0.002 0.000 1.940 180 A HA -0.124 4.196 4.320 -0.001 0.000 0.219 180 A C 2.331 179.969 177.584 0.090 0.000 1.176 180 A CA 1.927 53.986 52.037 0.036 0.000 0.631 180 A CB -1.061 17.958 19.000 0.032 0.000 0.814 180 A HN 0.580 nan 8.150 nan 0.000 0.446 181 G N -0.923 107.913 108.800 0.061 0.000 2.650 181 G HA2 0.086 4.045 3.960 -0.001 0.000 0.214 181 G HA3 0.086 4.045 3.960 -0.001 0.000 0.214 181 G C 1.327 176.363 174.900 0.228 0.000 1.136 181 G CA 0.930 46.104 45.100 0.124 0.000 0.789 181 G HN 0.500 nan 8.290 nan 0.000 0.536 182 I N 0.476 121.094 120.570 0.080 0.000 2.685 182 I HA 0.135 4.305 4.170 -0.001 0.000 0.251 182 I C 3.068 179.144 176.117 -0.068 0.000 1.102 182 I CA 0.703 61.994 61.300 -0.014 0.000 1.442 182 I CB -0.102 37.840 38.000 -0.097 0.000 1.194 182 I HN 0.111 nan 8.210 nan 0.000 0.448 183 A N 1.189 123.985 122.820 -0.041 0.000 1.978 183 A HA -0.275 4.044 4.320 -0.001 0.000 0.220 183 A C 2.302 179.819 177.584 -0.111 0.000 1.170 183 A CA 1.937 53.924 52.037 -0.083 0.000 0.636 183 A CB -1.270 17.699 19.000 -0.051 0.000 0.810 183 A HN 0.678 nan 8.150 nan 0.000 0.448 184 Y N -1.293 118.958 120.300 -0.081 0.000 2.365 184 Y HA -0.088 4.462 4.550 -0.001 0.000 0.287 184 Y C 1.967 177.823 175.900 -0.072 0.000 1.162 184 Y CA 1.757 59.814 58.100 -0.071 0.000 1.260 184 Y CB -0.246 38.195 38.460 -0.032 0.000 0.976 184 Y HN 0.201 nan 8.280 nan 0.000 0.548 185 R N 0.440 120.447 120.500 -0.821 0.000 2.476 185 R HA 0.483 4.822 4.340 -0.001 0.000 0.276 185 R C -0.097 176.045 176.300 -0.264 0.000 0.941 185 R CA 0.339 56.036 56.100 -0.672 0.000 1.088 185 R CB 0.471 30.149 30.300 -1.036 0.000 1.216 185 R HN 0.286 nan 8.270 nan 0.000 0.533 186 A N 0.761 123.388 122.820 -0.322 0.000 2.320 186 A HA 0.470 4.790 4.320 -0.001 0.000 0.287 186 A C -1.251 176.140 177.584 -0.322 0.000 1.181 186 A CA -0.019 51.904 52.037 -0.189 0.000 0.831 186 A CB 0.134 19.043 19.000 -0.152 0.000 1.102 186 A HN 0.215 nan 8.150 nan 0.000 0.513 187 Y N 0.408 120.672 120.300 -0.059 0.000 2.602 187 Y HA 0.377 4.926 4.550 -0.001 0.000 0.342 187 Y C -0.063 175.827 175.900 -0.016 0.000 1.029 187 Y CA -0.863 57.215 58.100 -0.036 0.000 1.080 187 Y CB 1.619 40.056 38.460 -0.039 0.000 1.284 187 Y HN 0.612 nan 8.280 nan 0.000 0.485 188 D N 1.002 121.498 120.400 0.160 0.000 2.341 188 D HA 0.065 4.704 4.640 -0.001 0.000 0.245 188 D C 0.735 177.101 176.300 0.111 0.000 1.106 188 D CA -0.166 53.901 54.000 0.111 0.000 0.905 188 D CB 1.475 42.330 40.800 0.092 0.000 1.202 188 D HN 0.427 nan 8.370 nan 0.000 0.426 189 L N 1.429 122.711 121.223 0.097 0.000 2.156 189 L HA -0.027 4.312 4.340 -0.001 0.000 0.208 189 L C 0.861 177.783 176.870 0.088 0.000 1.095 189 L CA 1.299 56.179 54.840 0.066 0.000 0.770 189 L CB -0.477 41.599 42.059 0.027 0.000 0.914 189 L HN 0.495 nan 8.230 nan 0.000 0.439 190 E N -0.633 119.643 120.200 0.126 0.000 2.529 190 E HA 0.171 4.520 4.350 -0.001 0.000 0.259 190 E C 1.101 177.742 176.600 0.069 0.000 0.966 190 E CA 0.802 57.266 56.400 0.107 0.000 0.937 190 E CB -0.047 29.707 29.700 0.090 0.000 0.923 190 E HN 0.518 nan 8.360 nan 0.000 0.468 191 G N 3.705 112.538 108.800 0.055 0.000 2.199 191 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.254 191 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.254 191 G C -0.013 174.896 174.900 0.015 0.000 0.982 191 G CA 0.369 45.490 45.100 0.034 0.000 0.632 191 G HN 0.478 nan 8.290 nan 0.000 0.529 192 K N 0.820 121.225 120.400 0.009 0.000 2.090 192 K HA 0.594 4.914 4.320 -0.001 0.000 0.250 192 K C 0.046 176.635 176.600 -0.018 0.000 1.004 192 K CA -0.205 56.069 56.287 -0.021 0.000 0.919 192 K CB 0.765 33.240 32.500 -0.041 0.000 1.045 192 K HN 0.090 nan 8.250 nan 0.000 0.471 193 T N 2.254 116.789 114.554 -0.032 0.000 2.733 193 T HA 0.477 4.827 4.350 -0.001 0.000 0.294 193 T C 0.305 174.989 174.700 -0.025 0.000 0.956 193 T CA -0.432 61.655 62.100 -0.021 0.000 0.987 193 T CB -0.014 68.840 68.868 -0.023 0.000 0.920 193 T HN 0.269 nan 8.240 nan 0.000 0.470 194 I N 2.443 123.004 120.570 -0.014 0.000 2.433 194 I HA 0.596 4.765 4.170 -0.001 0.000 0.292 194 I C 0.654 176.777 176.117 0.010 0.000 1.001 194 I CA -0.874 60.415 61.300 -0.019 0.000 1.119 194 I CB 1.991 39.967 38.000 -0.040 0.000 1.289 194 I HN 0.652 nan 8.210 nan 0.000 0.438 195 G N 2.620 111.429 108.800 0.015 0.000 2.470 195 G HA2 0.505 4.464 3.960 -0.001 0.000 0.320 195 G HA3 0.505 4.464 3.960 -0.001 0.000 0.320 195 G C -0.862 174.073 174.900 0.058 0.000 1.245 195 G CA -0.360 44.770 45.100 0.051 0.000 0.935 195 G HN 0.445 nan 8.290 nan 0.000 0.476 196 T N 0.941 115.555 114.554 0.099 0.000 2.795 196 T HA 0.437 4.786 4.350 -0.001 0.000 0.282 196 T C -0.188 174.593 174.700 0.136 0.000 0.980 196 T CA -0.374 61.777 62.100 0.085 0.000 1.012 196 T CB 0.962 69.866 68.868 0.060 0.000 0.936 196 T HN 0.292 nan 8.240 nan 0.000 0.457 197 V N 4.966 124.947 119.914 0.112 0.000 2.320 197 V HA 0.721 4.840 4.120 -0.001 0.000 0.265 197 V C 0.801 176.950 176.094 0.091 0.000 1.048 197 V CA 0.061 62.456 62.300 0.158 0.000 0.865 197 V CB -0.039 31.915 31.823 0.219 0.000 1.043 197 V HN 1.321 nan 8.190 nan 0.000 0.474 198 G N 3.992 112.836 108.800 0.073 0.000 3.367 198 G HA2 0.368 4.328 3.960 -0.001 0.000 0.686 198 G HA3 0.368 4.328 3.960 -0.001 0.000 0.686 198 G C -0.371 174.562 174.900 0.055 0.000 1.146 198 G CA -0.291 44.830 45.100 0.034 0.000 0.913 198 G HN 1.533 nan 8.290 nan 0.000 0.554 199 A N 1.783 124.634 122.820 0.051 0.000 3.253 199 A HA 0.834 5.153 4.320 -0.001 0.000 0.290 199 A C 1.164 178.726 177.584 -0.037 0.000 0.950 199 A CA 0.980 53.011 52.037 -0.011 0.000 0.986 199 A CB -0.022 18.930 19.000 -0.079 0.000 1.104 199 A HN 2.125 nan 8.150 nan 0.000 0.481 200 G N 0.058 108.843 108.800 -0.024 0.000 2.735 200 G HA2 0.242 4.201 3.960 -0.001 0.000 0.192 200 G HA3 0.242 4.201 3.960 -0.001 0.000 0.192 200 G C 0.983 175.865 174.900 -0.029 0.000 1.547 200 G CA -0.233 44.852 45.100 -0.024 0.000 1.080 200 G HN 0.471 nan 8.290 nan 0.000 0.569 201 R N -1.035 119.457 120.500 -0.014 0.000 2.070 201 R HA 0.014 4.353 4.340 -0.001 0.000 0.233 201 R C 2.646 178.937 176.300 -0.016 0.000 1.137 201 R CA 1.295 57.388 56.100 -0.012 0.000 0.945 201 R CB -0.435 29.868 30.300 0.004 0.000 0.845 201 R HN 0.438 nan 8.270 nan 0.000 0.430 202 I N -0.207 120.358 120.570 -0.009 0.000 2.202 202 I HA -0.157 4.012 4.170 -0.001 0.000 0.242 202 I C 2.556 178.657 176.117 -0.027 0.000 1.091 202 I CA 1.367 62.660 61.300 -0.012 0.000 1.368 202 I CB -0.672 37.326 38.000 -0.003 0.000 1.058 202 I HN 0.334 nan 8.210 nan 0.000 0.410 203 G N 0.992 109.774 108.800 -0.030 0.000 2.476 203 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.218 203 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.218 203 G C 1.724 176.586 174.900 -0.063 0.000 1.164 203 G CA 0.789 45.865 45.100 -0.039 0.000 0.768 203 G HN 0.303 nan 8.290 nan 0.000 0.560 204 K N -0.173 120.181 120.400 -0.077 0.000 2.032 204 K HA 0.007 4.326 4.320 -0.001 0.000 0.209 204 K C 2.530 179.094 176.600 -0.061 0.000 1.048 204 K CA 1.077 57.309 56.287 -0.092 0.000 0.927 204 K CB -0.309 32.141 32.500 -0.084 0.000 0.712 204 K HN 0.286 nan 8.250 nan 0.000 0.441 205 L N 0.546 121.744 121.223 -0.043 0.000 2.109 205 L HA -0.150 4.189 4.340 -0.001 0.000 0.207 205 L C 2.417 179.270 176.870 -0.028 0.000 1.086 205 L CA 0.328 55.151 54.840 -0.029 0.000 0.760 205 L CB -0.399 41.648 42.059 -0.019 0.000 0.910 205 L HN 0.182 nan 8.230 nan 0.000 0.437 206 L N 0.185 121.386 121.223 -0.037 0.000 2.017 206 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 206 L C 2.348 179.195 176.870 -0.039 0.000 1.073 206 L CA 1.749 56.562 54.840 -0.045 0.000 0.745 206 L CB -0.416 41.610 42.059 -0.055 0.000 0.894 206 L HN 0.085 nan 8.230 nan 0.000 0.432 207 L N -0.953 120.245 121.223 -0.041 0.000 2.083 207 L HA -0.246 4.093 4.340 -0.001 0.000 0.209 207 L C 2.668 179.532 176.870 -0.009 0.000 1.083 207 L CA 1.416 56.237 54.840 -0.031 0.000 0.752 207 L CB -0.581 41.443 42.059 -0.058 0.000 0.899 207 L HN 0.429 nan 8.230 nan 0.000 0.433 208 Q N -0.300 119.492 119.800 -0.014 0.000 2.084 208 Q HA -0.199 4.140 4.340 -0.001 0.000 0.202 208 Q C 2.325 178.346 176.000 0.036 0.000 0.978 208 Q CA 1.430 57.236 55.803 0.004 0.000 0.844 208 Q CB -0.023 28.711 28.738 -0.008 0.000 0.898 208 Q HN 0.433 nan 8.270 nan 0.000 0.426 209 R N -0.093 120.430 120.500 0.038 0.000 2.193 209 R HA 0.001 4.340 4.340 -0.001 0.000 0.213 209 R C 2.012 178.415 176.300 0.171 0.000 1.055 209 R CA 0.589 56.742 56.100 0.088 0.000 0.995 209 R CB 0.048 30.379 30.300 0.051 0.000 0.893 209 R HN 0.207 nan 8.270 nan 0.000 0.459 210 L N 0.302 121.576 121.223 0.084 0.000 2.240 210 L HA -0.067 4.272 4.340 -0.001 0.000 0.211 210 L C 2.235 179.242 176.870 0.228 0.000 1.106 210 L CA 0.598 55.498 54.840 0.099 0.000 0.793 210 L CB -0.207 41.832 42.059 -0.034 0.000 0.927 210 L HN -0.004 nan 8.230 nan 0.000 0.446 211 K N 1.487 121.971 120.400 0.139 0.000 2.071 211 K HA -0.202 4.118 4.320 -0.001 0.000 0.217 211 K C -0.713 175.954 176.600 0.112 0.000 1.054 211 K CA 2.086 58.436 56.287 0.104 0.000 0.937 211 K CB -1.492 31.042 32.500 0.057 0.000 0.719 211 K HN 0.153 nan 8.250 nan 0.000 0.454 212 P HA -0.001 nan 4.420 nan 0.000 0.237 212 P C 0.480 177.732 177.300 -0.081 0.000 1.178 212 P CA 0.734 63.819 63.100 -0.025 0.000 0.766 212 P CB -0.042 31.584 31.700 -0.124 0.000 0.876 213 F N -0.162 119.783 119.950 -0.008 0.000 2.661 213 F HA 0.250 4.777 4.527 -0.001 0.000 0.298 213 F C 1.717 177.516 175.800 -0.002 0.000 1.137 213 F CA 0.945 58.941 58.000 -0.007 0.000 1.454 213 F CB -0.851 38.143 39.000 -0.010 0.000 1.103 213 F HN -0.009 nan 8.300 nan 0.000 0.577 214 G N 0.509 109.394 108.800 0.142 0.000 2.289 214 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.280 214 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.280 214 G C -0.140 174.812 174.900 0.086 0.000 1.089 214 G CA -0.129 45.021 45.100 0.083 0.000 0.939 214 G HN 0.343 nan 8.290 nan 0.000 0.499 215 C N -0.567 118.788 119.300 0.091 0.000 2.354 215 C HA 0.721 5.180 4.460 -0.001 0.000 0.381 215 C C 0.787 175.803 174.990 0.044 0.000 1.240 215 C CA -0.807 58.247 59.018 0.061 0.000 2.089 215 C CB 1.575 29.345 27.740 0.049 0.000 2.234 215 C HN 0.700 nan 8.230 nan 0.000 0.544 216 N N 1.278 119.996 118.700 0.029 0.000 2.500 216 N HA 0.428 5.168 4.740 -0.001 0.000 0.236 216 N C -1.214 174.315 175.510 0.031 0.000 1.022 216 N CA 0.035 53.102 53.050 0.028 0.000 0.935 216 N CB -0.087 38.409 38.487 0.015 0.000 1.147 216 N HN 0.503 nan 8.380 nan 0.000 0.512 217 L N 3.940 125.192 121.223 0.049 0.000 2.289 217 L HA 0.504 4.844 4.340 -0.001 0.000 0.285 217 L C -0.268 176.662 176.870 0.100 0.000 1.049 217 L CA -0.699 54.181 54.840 0.067 0.000 0.804 217 L CB 0.913 43.015 42.059 0.072 0.000 1.195 217 L HN 0.284 nan 8.230 nan 0.000 0.428 218 L N 3.772 125.059 121.223 0.107 0.000 2.370 218 L HA 0.602 4.942 4.340 -0.001 0.000 0.266 218 L C -1.081 175.920 176.870 0.218 0.000 1.002 218 L CA -0.993 53.920 54.840 0.122 0.000 0.818 218 L CB 2.026 44.109 42.059 0.039 0.000 1.325 218 L HN 0.459 nan 8.230 nan 0.000 0.418 219 Y N -0.502 119.851 120.300 0.089 0.000 2.534 219 Y HA 0.710 5.259 4.550 -0.001 0.000 0.345 219 Y C -1.130 174.879 175.900 0.182 0.000 1.031 219 Y CA -1.206 56.967 58.100 0.122 0.000 1.022 219 Y CB 1.302 39.834 38.460 0.120 0.000 1.292 219 Y HN 0.584 nan 8.280 nan 0.000 0.459 220 H N 2.270 121.379 119.070 0.065 0.000 2.538 220 H HA 0.686 5.242 4.556 -0.001 0.000 0.353 220 H C -1.839 173.618 175.328 0.215 0.000 1.109 220 H CA -0.619 55.424 56.048 -0.008 0.000 1.192 220 H CB 1.812 31.540 29.762 -0.057 0.000 1.555 220 H HN 0.918 nan 8.280 nan 0.000 0.518 221 D N 2.723 122.939 120.400 -0.306 0.000 2.648 221 D HA 0.140 4.779 4.640 -0.001 0.000 0.244 221 D C 0.448 176.700 176.300 -0.080 0.000 1.244 221 D CA -0.535 53.311 54.000 -0.257 0.000 0.772 221 D CB 1.730 42.590 40.800 0.100 0.000 1.379 221 D HN 0.739 nan 8.370 nan 0.000 0.428 222 R N 0.600 121.061 120.500 -0.065 0.000 2.159 222 R HA 0.022 4.361 4.340 -0.001 0.000 0.237 222 R C 0.441 176.788 176.300 0.079 0.000 1.131 222 R CA 0.797 56.937 56.100 0.067 0.000 0.982 222 R CB 0.000 30.324 30.300 0.039 0.000 0.868 222 R HN 0.257 nan 8.270 nan 0.000 0.453 223 L N 1.378 122.620 121.223 0.033 0.000 2.296 223 L HA 0.259 4.598 4.340 -0.001 0.000 0.286 223 L C -0.009 176.804 176.870 -0.095 0.000 1.023 223 L CA -0.506 54.319 54.840 -0.026 0.000 0.812 223 L CB 1.768 43.816 42.059 -0.018 0.000 1.223 223 L HN 0.023 nan 8.230 nan 0.000 0.421 224 Q N 3.148 122.760 119.800 -0.313 0.000 2.293 224 Q HA 0.402 4.742 4.340 -0.001 0.000 0.251 224 Q C -0.556 175.324 176.000 -0.199 0.000 0.930 224 Q CA -0.526 54.940 55.803 -0.563 0.000 0.893 224 Q CB 1.241 29.398 28.738 -0.968 0.000 1.215 224 Q HN 0.549 nan 8.270 nan 0.000 0.425 225 M N 2.047 121.609 119.600 -0.064 0.000 2.241 225 M HA 0.267 4.747 4.480 -0.001 0.000 0.335 225 M C 0.236 176.494 176.300 -0.071 0.000 1.122 225 M CA -0.397 54.846 55.300 -0.095 0.000 1.164 225 M CB 0.842 33.324 32.600 -0.196 0.000 1.459 225 M HN 0.764 nan 8.290 nan 0.000 0.461 226 A N 3.430 126.213 122.820 -0.063 0.000 2.555 226 A HA 0.136 4.455 4.320 -0.001 0.000 0.233 226 A C -1.445 176.125 177.584 -0.022 0.000 1.060 226 A CA -0.978 51.035 52.037 -0.041 0.000 0.759 226 A CB -0.674 18.304 19.000 -0.035 0.000 0.995 226 A HN 0.670 nan 8.150 nan 0.000 0.506 227 P HA -0.158 nan 4.420 nan 0.000 0.218 227 P C 0.822 178.126 177.300 0.007 0.000 1.148 227 P CA 1.433 64.539 63.100 0.010 0.000 0.822 227 P CB 0.164 31.870 31.700 0.011 0.000 0.784 228 E N -0.035 120.163 120.200 -0.004 0.000 2.097 228 E HA -0.146 4.203 4.350 -0.001 0.000 0.196 228 E C 2.212 178.806 176.600 -0.011 0.000 1.000 228 E CA 1.036 57.432 56.400 -0.006 0.000 0.804 228 E CB -0.980 28.714 29.700 -0.010 0.000 0.740 228 E HN 0.216 nan 8.360 nan 0.000 0.454 229 L N 0.535 121.743 121.223 -0.025 0.000 2.056 229 L HA -0.177 4.163 4.340 -0.001 0.000 0.207 229 L C 2.267 179.116 176.870 -0.035 0.000 1.078 229 L CA 1.205 56.019 54.840 -0.043 0.000 0.749 229 L CB -0.270 41.742 42.059 -0.079 0.000 0.901 229 L HN 0.189 nan 8.230 nan 0.000 0.433 230 E N -0.058 120.137 120.200 -0.008 0.000 2.110 230 E HA -0.291 4.058 4.350 -0.001 0.000 0.193 230 E C 2.084 178.712 176.600 0.047 0.000 0.988 230 E CA 1.309 57.737 56.400 0.047 0.000 0.804 230 E CB 0.020 29.785 29.700 0.110 0.000 0.745 230 E HN 0.346 nan 8.360 nan 0.000 0.458 231 K N 0.972 121.390 120.400 0.030 0.000 2.076 231 K HA -0.143 4.176 4.320 -0.001 0.000 0.204 231 K C 2.221 178.832 176.600 0.020 0.000 1.051 231 K CA 0.939 57.242 56.287 0.028 0.000 0.949 231 K CB 0.160 32.673 32.500 0.021 0.000 0.726 231 K HN -0.099 nan 8.250 nan 0.000 0.443 232 E N 0.502 120.707 120.200 0.009 0.000 2.106 232 E HA -0.141 4.208 4.350 -0.001 0.000 0.192 232 E C 1.678 178.284 176.600 0.009 0.000 0.984 232 E CA 1.858 58.261 56.400 0.005 0.000 0.806 232 E CB -0.011 29.687 29.700 -0.004 0.000 0.750 232 E HN 0.554 nan 8.360 nan 0.000 0.458 233 T N -3.517 111.041 114.554 0.007 0.000 3.054 233 T HA 0.188 4.538 4.350 -0.001 0.000 0.259 233 T C 1.529 176.249 174.700 0.033 0.000 1.092 233 T CA 0.995 63.102 62.100 0.011 0.000 1.121 233 T CB 0.072 68.932 68.868 -0.013 0.000 0.912 233 T HN 0.259 nan 8.240 nan 0.000 0.489 234 G N 1.394 110.219 108.800 0.041 0.000 2.148 234 G HA2 -0.023 3.936 3.960 -0.001 0.000 0.254 234 G HA3 -0.023 3.936 3.960 -0.001 0.000 0.254 234 G C 0.171 175.121 174.900 0.082 0.000 0.981 234 G CA -0.060 45.073 45.100 0.055 0.000 0.670 234 G HN 1.214 nan 8.290 nan 0.000 0.528 235 A N -0.076 122.807 122.820 0.105 0.000 2.290 235 A HA 0.726 5.045 4.320 -0.001 0.000 0.310 235 A C 0.316 178.080 177.584 0.300 0.000 1.202 235 A CA -0.039 52.108 52.037 0.183 0.000 0.837 235 A CB 0.823 19.917 19.000 0.157 0.000 1.139 235 A HN 0.423 nan 8.150 nan 0.000 0.509 236 K N 2.506 123.066 120.400 0.266 0.000 2.206 236 K HA 0.414 4.733 4.320 -0.001 0.000 0.264 236 K C -1.167 175.480 176.600 0.080 0.000 0.967 236 K CA -0.554 55.851 56.287 0.196 0.000 0.844 236 K CB 0.766 33.319 32.500 0.089 0.000 1.099 236 K HN 0.578 nan 8.250 nan 0.000 0.441 237 F N 4.526 124.363 119.950 -0.188 0.000 2.484 237 F HA 0.206 4.732 4.527 -0.001 0.000 0.360 237 F C -0.633 174.974 175.800 -0.321 0.000 1.101 237 F CA -0.218 57.412 58.000 -0.617 0.000 1.251 237 F CB 0.778 39.570 39.000 -0.347 0.000 1.132 237 F HN 0.124 nan 8.300 nan 0.000 0.570 238 V N 7.749 127.085 119.914 -0.963 0.000 2.320 238 V HA 0.098 4.217 4.120 -0.001 0.000 0.268 238 V C 0.913 176.439 176.094 -0.946 0.000 1.021 238 V CA -0.517 61.337 62.300 -0.743 0.000 0.813 238 V CB 0.622 32.221 31.823 -0.373 0.000 1.054 238 V HN 0.958 nan 8.190 nan 0.000 0.444 239 E N 2.763 122.257 120.200 -1.176 0.000 2.108 239 E HA -0.263 4.086 4.350 -0.001 0.000 0.203 239 E C 0.794 177.214 176.600 -0.300 0.000 1.022 239 E CA 2.023 57.990 56.400 -0.722 0.000 0.823 239 E CB 0.259 29.805 29.700 -0.257 0.000 0.744 239 E HN 0.827 nan 8.360 nan 0.000 0.456 240 D N -0.714 119.487 120.400 -0.333 0.000 2.280 240 D HA 0.016 4.655 4.640 -0.001 0.000 0.236 240 D C 0.740 176.737 176.300 -0.505 0.000 1.082 240 D CA -0.396 53.405 54.000 -0.332 0.000 0.834 240 D CB 1.301 41.978 40.800 -0.205 0.000 1.100 240 D HN 0.065 nan 8.370 nan 0.000 0.486 241 L N 4.794 125.534 121.223 -0.804 0.000 2.021 241 L HA -0.210 4.129 4.340 -0.001 0.000 0.215 241 L C 1.495 178.155 176.870 -0.349 0.000 1.074 241 L CA 1.850 56.248 54.840 -0.737 0.000 0.760 241 L CB -0.909 40.789 42.059 -0.602 0.000 0.889 241 L HN 0.554 nan 8.230 nan 0.000 0.433 242 N N -0.182 118.357 118.700 -0.268 0.000 2.137 242 N HA -0.266 4.473 4.740 -0.001 0.000 0.190 242 N C 1.804 177.223 175.510 -0.152 0.000 1.017 242 N CA 1.616 54.558 53.050 -0.179 0.000 0.859 242 N CB -0.227 38.173 38.487 -0.145 0.000 1.002 242 N HN 0.614 nan 8.380 nan 0.000 0.428 243 E N 0.038 120.136 120.200 -0.171 0.000 2.338 243 E HA -0.085 4.265 4.350 -0.001 0.000 0.197 243 E C 1.845 178.367 176.600 -0.130 0.000 1.007 243 E CA 0.399 56.714 56.400 -0.141 0.000 0.849 243 E CB 0.121 29.730 29.700 -0.152 0.000 0.774 243 E HN 0.318 nan 8.360 nan 0.000 0.506 244 M N -0.232 119.278 119.600 -0.149 0.000 2.412 244 M HA 0.021 4.501 4.480 -0.001 0.000 0.263 244 M C 1.873 178.133 176.300 -0.067 0.000 1.122 244 M CA 0.555 55.789 55.300 -0.110 0.000 1.179 244 M CB 0.187 32.717 32.600 -0.116 0.000 1.335 244 M HN 0.116 nan 8.290 nan 0.000 0.465 245 L N 0.665 121.847 121.223 -0.069 0.000 2.081 245 L HA -0.176 4.163 4.340 -0.001 0.000 0.212 245 L C -0.791 176.069 176.870 -0.018 0.000 1.080 245 L CA 1.314 56.136 54.840 -0.030 0.000 0.754 245 L CB -2.208 39.818 42.059 -0.054 0.000 0.893 245 L HN 0.270 nan 8.230 nan 0.000 0.433 246 P HA -0.140 nan 4.420 nan 0.000 0.217 246 P C 1.094 178.377 177.300 -0.029 0.000 1.151 246 P CA 1.135 64.220 63.100 -0.025 0.000 0.828 246 P CB -0.034 31.645 31.700 -0.033 0.000 0.788 247 K N -1.180 119.200 120.400 -0.034 0.000 2.365 247 K HA 0.011 4.330 4.320 -0.001 0.000 0.199 247 K C 0.367 176.948 176.600 -0.032 0.000 1.045 247 K CA 0.455 56.721 56.287 -0.034 0.000 0.962 247 K CB -1.014 31.465 32.500 -0.035 0.000 0.759 247 K HN 0.182 nan 8.250 nan 0.000 0.469 248 C N 3.125 122.410 119.300 -0.024 0.000 2.482 248 C HA 0.142 4.601 4.460 -0.001 0.000 0.378 248 C C 1.568 176.535 174.990 -0.037 0.000 1.284 248 C CA -0.789 58.216 59.018 -0.021 0.000 1.826 248 C CB 0.221 27.961 27.740 -0.001 0.000 2.473 248 C HN 0.413 nan 8.230 nan 0.000 0.562 249 D N 1.237 121.605 120.400 -0.054 0.000 2.183 249 D HA -0.008 4.631 4.640 -0.001 0.000 0.203 249 D C 0.452 176.709 176.300 -0.070 0.000 0.969 249 D CA 1.301 55.255 54.000 -0.078 0.000 0.842 249 D CB 0.294 41.034 40.800 -0.100 0.000 0.957 249 D HN 0.373 nan 8.370 nan 0.000 0.484 250 V N 1.708 121.587 119.914 -0.058 0.000 2.709 250 V HA 0.308 4.427 4.120 -0.001 0.000 0.308 250 V C -0.432 175.635 176.094 -0.044 0.000 1.062 250 V CA -0.779 61.482 62.300 -0.064 0.000 0.901 250 V CB 3.085 34.858 31.823 -0.083 0.000 1.003 250 V HN -0.101 nan 8.190 nan 0.000 0.425 251 I N 4.382 124.923 120.570 -0.048 0.000 2.465 251 I HA 0.551 4.720 4.170 -0.001 0.000 0.291 251 I C -0.567 175.496 176.117 -0.090 0.000 1.014 251 I CA -0.591 60.693 61.300 -0.027 0.000 1.093 251 I CB 2.158 40.181 38.000 0.038 0.000 1.267 251 I HN 0.301 nan 8.210 nan 0.000 0.431 252 V N 6.439 126.308 119.914 -0.075 0.000 2.444 252 V HA 0.438 4.557 4.120 -0.001 0.000 0.294 252 V C 0.057 176.087 176.094 -0.106 0.000 1.022 252 V CA -0.708 61.522 62.300 -0.117 0.000 0.850 252 V CB 2.238 34.003 31.823 -0.097 0.000 0.992 252 V HN 0.340 nan 8.190 nan 0.000 0.426 253 I N 4.464 124.932 120.570 -0.171 0.000 2.352 253 I HA 0.406 4.576 4.170 -0.001 0.000 0.290 253 I C 0.332 176.392 176.117 -0.095 0.000 1.036 253 I CA 0.141 61.347 61.300 -0.157 0.000 1.336 253 I CB 0.894 38.737 38.000 -0.261 0.000 1.407 253 I HN 0.609 nan 8.210 nan 0.000 0.497 254 N N 6.696 125.367 118.700 -0.047 0.000 2.628 254 N HA 0.352 5.091 4.740 -0.001 0.000 0.299 254 N C -0.689 174.807 175.510 -0.024 0.000 1.834 254 N CA -0.080 52.951 53.050 -0.032 0.000 0.871 254 N CB 0.923 39.397 38.487 -0.022 0.000 1.377 254 N HN 0.538 nan 8.380 nan 0.000 0.493 255 M N 0.208 119.789 119.600 -0.031 0.000 2.662 255 M HA 0.550 5.029 4.480 -0.001 0.000 0.310 255 M C -2.392 173.863 176.300 -0.075 0.000 1.204 255 M CA -1.770 53.501 55.300 -0.047 0.000 0.891 255 M CB 2.116 34.706 32.600 -0.017 0.000 1.732 255 M HN -0.173 nan 8.290 nan 0.000 0.467 256 P HA 0.153 nan 4.420 nan 0.000 0.272 256 P C -1.014 176.196 177.300 -0.150 0.000 1.223 256 P CA -0.608 62.348 63.100 -0.240 0.000 0.784 256 P CB 0.395 31.669 31.700 -0.710 0.000 0.923 257 L N 2.905 124.108 121.223 -0.034 0.000 2.515 257 L HA 0.243 4.582 4.340 -0.001 0.000 0.281 257 L C 0.394 177.309 176.870 0.075 0.000 1.131 257 L CA 0.899 55.769 54.840 0.050 0.000 0.905 257 L CB -1.251 40.879 42.059 0.118 0.000 1.246 257 L HN 0.550 nan 8.230 nan 0.000 0.463 258 T N 0.194 114.768 114.554 0.034 0.000 2.807 258 T HA 0.425 4.775 4.350 -0.001 0.000 0.277 258 T C 0.819 175.573 174.700 0.090 0.000 1.006 258 T CA -0.620 61.532 62.100 0.086 0.000 1.006 258 T CB 0.965 69.835 68.868 0.004 0.000 1.274 258 T HN 0.466 nan 8.240 nan 0.000 0.569 259 E N 0.604 120.861 120.200 0.094 0.000 2.051 259 E HA -0.093 4.257 4.350 -0.001 0.000 0.192 259 E C 1.982 178.617 176.600 0.058 0.000 0.991 259 E CA 1.286 57.729 56.400 0.072 0.000 0.799 259 E CB -0.201 29.539 29.700 0.066 0.000 0.748 259 E HN 0.642 nan 8.360 nan 0.000 0.449 260 K N 0.156 120.588 120.400 0.054 0.000 2.147 260 K HA -0.085 4.235 4.320 -0.001 0.000 0.205 260 K C 2.212 178.846 176.600 0.057 0.000 1.049 260 K CA 1.660 57.977 56.287 0.048 0.000 0.936 260 K CB -0.116 32.411 32.500 0.044 0.000 0.722 260 K HN 0.199 nan 8.250 nan 0.000 0.446 261 T N -1.765 112.825 114.554 0.060 0.000 3.057 261 T HA 0.033 4.382 4.350 -0.001 0.000 0.254 261 T C 0.851 175.612 174.700 0.102 0.000 1.094 261 T CA -0.350 61.801 62.100 0.085 0.000 1.088 261 T CB 0.055 68.962 68.868 0.066 0.000 0.934 261 T HN -0.016 nan 8.240 nan 0.000 0.497 262 R N 1.341 121.892 120.500 0.085 0.000 2.538 262 R HA 0.344 4.684 4.340 -0.001 0.000 0.282 262 R C 1.406 177.760 176.300 0.090 0.000 1.009 262 R CA 1.040 57.192 56.100 0.087 0.000 1.063 262 R CB -0.462 29.882 30.300 0.073 0.000 0.945 262 R HN 0.428 nan 8.270 nan 0.000 0.414 263 G N 4.952 113.815 108.800 0.105 0.000 2.473 263 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.307 263 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.307 263 G C 0.718 175.691 174.900 0.122 0.000 0.937 263 G CA 0.850 46.021 45.100 0.117 0.000 0.947 263 G HN 0.803 nan 8.290 nan 0.000 0.513 264 M N -1.346 118.348 119.600 0.156 0.000 2.279 264 M HA 0.118 4.597 4.480 -0.001 0.000 0.264 264 M C 0.620 176.944 176.300 0.039 0.000 1.062 264 M CA 1.092 56.456 55.300 0.107 0.000 1.099 264 M CB 0.094 32.783 32.600 0.148 0.000 1.394 264 M HN 0.179 nan 8.290 nan 0.000 0.426 265 F N 2.422 122.396 119.950 0.041 0.000 2.606 265 F HA 0.161 4.687 4.527 -0.001 0.000 0.347 265 F C 0.400 176.218 175.800 0.029 0.000 1.207 265 F CA -0.948 57.074 58.000 0.037 0.000 1.306 265 F CB -0.686 38.348 39.000 0.056 0.000 1.657 265 F HN 0.283 nan 8.300 nan 0.000 0.606 266 N N 0.096 118.815 118.700 0.032 0.000 2.448 266 N HA 0.176 4.916 4.740 -0.001 0.000 0.274 266 N C 1.068 176.565 175.510 -0.022 0.000 1.239 266 N CA -0.647 52.413 53.050 0.016 0.000 0.982 266 N CB 0.664 39.148 38.487 -0.005 0.000 1.199 266 N HN -0.094 nan 8.380 nan 0.000 0.576 267 K N 0.504 120.890 120.400 -0.025 0.000 2.015 267 K HA -0.221 4.098 4.320 -0.001 0.000 0.216 267 K C 1.414 177.965 176.600 -0.081 0.000 1.052 267 K CA 1.646 57.901 56.287 -0.054 0.000 0.937 267 K CB -0.674 31.800 32.500 -0.044 0.000 0.719 267 K HN 0.673 nan 8.250 nan 0.000 0.446 268 E N 0.379 120.536 120.200 -0.071 0.000 2.113 268 E HA -0.247 4.102 4.350 -0.001 0.000 0.210 268 E C 2.114 178.649 176.600 -0.108 0.000 1.040 268 E CA 1.716 58.067 56.400 -0.081 0.000 0.847 268 E CB -0.196 29.460 29.700 -0.073 0.000 0.755 268 E HN 0.106 nan 8.360 nan 0.000 0.459 269 L N 0.426 121.565 121.223 -0.141 0.000 2.162 269 L HA -0.044 4.295 4.340 -0.001 0.000 0.205 269 L C 2.143 178.903 176.870 -0.183 0.000 1.086 269 L CA 0.877 55.592 54.840 -0.209 0.000 0.778 269 L CB -0.056 41.791 42.059 -0.354 0.000 0.928 269 L HN 0.126 nan 8.230 nan 0.000 0.446 270 I N -0.667 119.824 120.570 -0.132 0.000 2.163 270 I HA -0.260 3.909 4.170 -0.001 0.000 0.243 270 I C 2.376 178.414 176.117 -0.132 0.000 1.085 270 I CA 1.481 62.740 61.300 -0.068 0.000 1.347 270 I CB -1.066 36.919 38.000 -0.025 0.000 1.044 270 I HN 0.402 nan 8.210 nan 0.000 0.408 271 G N 0.736 109.404 108.800 -0.219 0.000 2.479 271 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.220 271 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.220 271 G C 1.661 176.538 174.900 -0.039 0.000 1.115 271 G CA 0.509 45.444 45.100 -0.274 0.000 0.757 271 G HN 0.372 nan 8.290 nan 0.000 0.560 272 K N -0.475 119.904 120.400 -0.034 0.000 2.283 272 K HA 0.115 4.434 4.320 -0.001 0.000 0.202 272 K C 0.802 177.434 176.600 0.053 0.000 1.048 272 K CA 0.022 56.305 56.287 -0.007 0.000 0.948 272 K CB -0.094 32.369 32.500 -0.062 0.000 0.742 272 K HN 0.286 nan 8.250 nan 0.000 0.458 273 L N 1.796 123.097 121.223 0.130 0.000 2.436 273 L HA 0.111 4.450 4.340 -0.001 0.000 0.265 273 L C 0.578 177.532 176.870 0.139 0.000 1.168 273 L CA -0.572 54.354 54.840 0.143 0.000 0.815 273 L CB 0.394 42.559 42.059 0.176 0.000 1.109 273 L HN 0.076 nan 8.230 nan 0.000 0.462 274 K N 2.821 123.227 120.400 0.010 0.000 2.527 274 K HA -0.034 4.286 4.320 -0.001 0.000 0.278 274 K C -0.002 176.456 176.600 -0.236 0.000 0.981 274 K CA -0.062 56.173 56.287 -0.087 0.000 1.009 274 K CB 0.517 32.974 32.500 -0.073 0.000 0.895 274 K HN 0.479 nan 8.250 nan 0.000 0.493 275 K N 2.281 122.474 120.400 -0.344 0.000 2.350 275 K HA 0.036 4.355 4.320 -0.001 0.000 0.279 275 K C 0.474 176.931 176.600 -0.239 0.000 1.027 275 K CA 0.982 56.989 56.287 -0.466 0.000 0.969 275 K CB 0.269 32.568 32.500 -0.335 0.000 0.954 275 K HN 0.878 nan 8.250 nan 0.000 0.474 276 G N 2.199 110.886 108.800 -0.188 0.000 2.184 276 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.264 276 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.264 276 G C 0.161 175.012 174.900 -0.081 0.000 0.975 276 G CA 0.187 45.228 45.100 -0.098 0.000 0.642 276 G HN 0.628 nan 8.290 nan 0.000 0.536 277 V N 1.033 120.901 119.914 -0.076 0.000 2.790 277 V HA 0.269 4.388 4.120 -0.001 0.000 0.304 277 V C 0.937 177.015 176.094 -0.028 0.000 1.142 277 V CA 0.723 62.999 62.300 -0.040 0.000 1.282 277 V CB 0.534 32.361 31.823 0.006 0.000 0.877 277 V HN 0.371 nan 8.190 nan 0.000 0.504 278 L N 7.622 128.816 121.223 -0.049 0.000 2.309 278 L HA 0.584 4.923 4.340 -0.001 0.000 0.282 278 L C -0.229 176.590 176.870 -0.086 0.000 1.036 278 L CA -0.364 54.437 54.840 -0.065 0.000 0.806 278 L CB 1.515 43.525 42.059 -0.082 0.000 1.220 278 L HN 0.501 nan 8.230 nan 0.000 0.429 279 I N 3.320 123.814 120.570 -0.128 0.000 2.498 279 I HA 0.430 4.600 4.170 -0.001 0.000 0.290 279 I C -0.751 175.107 176.117 -0.431 0.000 1.032 279 I CA -0.773 60.402 61.300 -0.208 0.000 1.073 279 I CB 2.417 40.361 38.000 -0.093 0.000 1.251 279 I HN 0.198 nan 8.210 nan 0.000 0.426 280 V N 4.935 124.612 119.914 -0.394 0.000 2.495 280 V HA 0.467 4.586 4.120 -0.001 0.000 0.298 280 V C -0.524 175.299 176.094 -0.452 0.000 1.031 280 V CA -0.578 61.456 62.300 -0.444 0.000 0.871 280 V CB 1.878 33.530 31.823 -0.286 0.000 0.988 280 V HN 0.751 nan 8.190 nan 0.000 0.432 281 N N 3.350 121.730 118.700 -0.534 0.000 2.607 281 N HA 0.331 5.070 4.740 -0.001 0.000 0.271 281 N C -0.541 174.803 175.510 -0.277 0.000 1.142 281 N CA -0.298 52.525 53.050 -0.378 0.000 0.810 281 N CB 1.012 39.281 38.487 -0.364 0.000 1.306 281 N HN 0.476 nan 8.380 nan 0.000 0.536 282 N N 1.470 120.056 118.700 -0.190 0.000 2.275 282 N HA 0.366 5.105 4.740 -0.001 0.000 0.236 282 N C 0.487 175.948 175.510 -0.082 0.000 1.154 282 N CA 0.044 53.019 53.050 -0.125 0.000 0.866 282 N CB 0.996 39.434 38.487 -0.081 0.000 1.093 282 N HN 0.604 nan 8.380 nan 0.000 0.515 283 A N 0.166 122.932 122.820 -0.090 0.000 2.536 283 A HA 0.421 4.741 4.320 -0.001 0.000 0.219 283 A C 0.437 177.999 177.584 -0.036 0.000 1.926 283 A CA 0.655 52.662 52.037 -0.050 0.000 0.710 283 A CB 0.475 19.441 19.000 -0.056 0.000 1.364 283 A HN 0.017 nan 8.150 nan 0.000 0.522 284 R N -1.467 119.025 120.500 -0.012 0.000 2.673 284 R HA 0.405 4.745 4.340 -0.001 0.000 0.281 284 R C 1.041 177.387 176.300 0.075 0.000 0.991 284 R CA 0.041 56.156 56.100 0.026 0.000 0.896 284 R CB 1.067 31.407 30.300 0.066 0.000 1.201 284 R HN 0.536 nan 8.270 nan 0.000 0.457 285 G N 1.428 110.299 108.800 0.118 0.000 2.529 285 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.219 285 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.219 285 G C 0.956 175.987 174.900 0.218 0.000 1.177 285 G CA 1.221 46.460 45.100 0.232 0.000 0.773 285 G HN 0.618 nan 8.290 nan 0.000 0.573 286 A N 0.015 122.914 122.820 0.132 0.000 2.255 286 A HA 0.322 4.641 4.320 -0.001 0.000 0.206 286 A C 2.108 179.769 177.584 0.129 0.000 1.193 286 A CA 0.292 52.395 52.037 0.110 0.000 0.794 286 A CB -0.349 18.699 19.000 0.080 0.000 0.794 286 A HN 0.443 nan 8.150 nan 0.000 0.481 287 I N -0.471 120.180 120.570 0.136 0.000 2.546 287 I HA -0.089 4.080 4.170 -0.001 0.000 0.255 287 I C 0.404 176.644 176.117 0.206 0.000 1.163 287 I CA 0.390 61.774 61.300 0.140 0.000 1.457 287 I CB -0.226 37.819 38.000 0.074 0.000 1.092 287 I HN 0.274 nan 8.210 nan 0.000 0.434 288 M N 1.067 120.797 119.600 0.216 0.000 2.216 288 M HA 0.199 4.678 4.480 -0.001 0.000 0.356 288 M C 0.080 176.525 176.300 0.241 0.000 1.205 288 M CA -0.557 54.906 55.300 0.272 0.000 1.122 288 M CB 0.294 33.087 32.600 0.321 0.000 1.571 288 M HN -0.134 nan 8.290 nan 0.000 0.464 289 E N 2.357 122.681 120.200 0.207 0.000 2.366 289 E HA 0.023 4.372 4.350 -0.001 0.000 0.266 289 E C 1.077 177.781 176.600 0.173 0.000 1.015 289 E CA 0.374 56.857 56.400 0.138 0.000 0.906 289 E CB 0.419 30.177 29.700 0.097 0.000 0.979 289 E HN 0.549 nan 8.360 nan 0.000 0.443 290 R N 3.312 123.883 120.500 0.118 0.000 2.070 290 R HA -0.227 4.113 4.340 -0.001 0.000 0.233 290 R C 1.510 177.941 176.300 0.219 0.000 1.137 290 R CA 1.768 57.958 56.100 0.150 0.000 0.945 290 R CB -0.009 30.184 30.300 -0.179 0.000 0.845 290 R HN 0.523 nan 8.270 nan 0.000 0.430 291 Q N 0.022 119.878 119.800 0.092 0.000 2.167 291 Q HA 0.005 4.345 4.340 -0.001 0.000 0.202 291 Q C 1.762 177.809 176.000 0.079 0.000 0.970 291 Q CA 1.719 57.570 55.803 0.080 0.000 0.855 291 Q CB -0.147 28.609 28.738 0.030 0.000 0.911 291 Q HN 0.485 nan 8.270 nan 0.000 0.438 292 A N -0.867 121.998 122.820 0.075 0.000 2.019 292 A HA -0.123 4.196 4.320 -0.001 0.000 0.219 292 A C 2.159 179.765 177.584 0.036 0.000 1.164 292 A CA 1.483 53.549 52.037 0.048 0.000 0.644 292 A CB -0.543 18.487 19.000 0.050 0.000 0.805 292 A HN 0.252 nan 8.150 nan 0.000 0.449 293 V N -0.637 119.307 119.914 0.049 0.000 2.323 293 V HA -0.196 3.923 4.120 -0.001 0.000 0.244 293 V C 2.563 178.615 176.094 -0.069 0.000 1.041 293 V CA 1.821 64.068 62.300 -0.089 0.000 1.025 293 V CB -0.688 30.931 31.823 -0.340 0.000 0.656 293 V HN 0.366 nan 8.190 nan 0.000 0.451 294 V N 0.472 120.418 119.914 0.054 0.000 2.287 294 V HA -0.290 3.829 4.120 -0.001 0.000 0.248 294 V C 2.283 178.399 176.094 0.038 0.000 1.053 294 V CA 2.353 64.693 62.300 0.066 0.000 1.027 294 V CB -0.716 31.188 31.823 0.135 0.000 0.646 294 V HN 0.571 nan 8.190 nan 0.000 0.447 295 D N 0.254 120.674 120.400 0.033 0.000 2.144 295 D HA -0.069 4.570 4.640 -0.001 0.000 0.200 295 D C 2.108 178.418 176.300 0.018 0.000 0.978 295 D CA 1.594 55.608 54.000 0.023 0.000 0.833 295 D CB -0.244 40.563 40.800 0.012 0.000 0.961 295 D HN 0.475 nan 8.370 nan 0.000 0.470 296 A N 0.298 123.123 122.820 0.008 0.000 2.072 296 A HA 0.020 4.339 4.320 -0.001 0.000 0.216 296 A C 2.381 180.004 177.584 0.064 0.000 1.156 296 A CA 0.332 52.383 52.037 0.023 0.000 0.701 296 A CB -0.232 18.764 19.000 -0.007 0.000 0.816 296 A HN 0.098 nan 8.150 nan 0.000 0.458 297 V N -0.170 119.760 119.914 0.027 0.000 2.323 297 V HA -0.190 3.929 4.120 -0.001 0.000 0.244 297 V C 2.598 178.719 176.094 0.044 0.000 1.041 297 V CA 2.359 64.674 62.300 0.024 0.000 1.025 297 V CB -0.424 31.386 31.823 -0.021 0.000 0.656 297 V HN 0.637 nan 8.190 nan 0.000 0.451 298 E N 1.077 121.303 120.200 0.044 0.000 2.038 298 E HA -0.200 4.149 4.350 -0.001 0.000 0.195 298 E C 2.322 178.954 176.600 0.053 0.000 1.000 298 E CA 1.826 58.255 56.400 0.049 0.000 0.803 298 E CB -0.441 29.287 29.700 0.046 0.000 0.750 298 E HN 0.697 nan 8.360 nan 0.000 0.448 299 S N -1.223 114.512 115.700 0.060 0.000 2.500 299 S HA -0.001 4.468 4.470 -0.001 0.000 0.239 299 S C 1.712 176.360 174.600 0.080 0.000 0.989 299 S CA 0.946 59.188 58.200 0.071 0.000 0.951 299 S CB -0.489 62.760 63.200 0.081 0.000 0.759 299 S HN 0.564 nan 8.310 nan 0.000 0.523 300 G N 0.516 109.363 108.800 0.078 0.000 2.148 300 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.254 300 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.254 300 G C 0.410 175.346 174.900 0.060 0.000 0.981 300 G CA 0.743 45.880 45.100 0.061 0.000 0.670 300 G HN 0.725 nan 8.290 nan 0.000 0.528 301 H N -0.215 118.862 119.070 0.012 0.000 2.387 301 H HA 0.247 4.802 4.556 -0.001 0.000 0.299 301 H C 1.413 176.745 175.328 0.007 0.000 1.090 301 H CA 1.499 57.552 56.048 0.008 0.000 1.332 301 H CB 0.040 29.807 29.762 0.008 0.000 1.386 301 H HN 0.481 nan 8.280 nan 0.000 0.516 302 I N 0.927 121.597 120.570 0.167 0.000 2.304 302 I HA 0.106 4.275 4.170 -0.001 0.000 0.291 302 I C 1.440 177.582 176.117 0.042 0.000 1.018 302 I CA -0.097 61.259 61.300 0.094 0.000 1.260 302 I CB 1.886 39.937 38.000 0.085 0.000 1.390 302 I HN 0.334 nan 8.210 nan 0.000 0.475 303 G N 4.641 113.447 108.800 0.009 0.000 2.443 303 G HA2 0.232 4.191 3.960 -0.001 0.000 0.219 303 G HA3 0.232 4.191 3.960 -0.001 0.000 0.219 303 G C 0.641 175.544 174.900 0.005 0.000 1.131 303 G CA 0.670 45.770 45.100 0.000 0.000 0.775 303 G HN 0.779 nan 8.290 nan 0.000 0.547 304 G N -2.046 106.757 108.800 0.004 0.000 2.596 304 G HA2 0.439 4.398 3.960 -0.001 0.000 0.296 304 G HA3 0.439 4.398 3.960 -0.001 0.000 0.296 304 G C -2.332 172.568 174.900 0.001 0.000 1.513 304 G CA -0.710 44.390 45.100 -0.000 0.000 0.851 304 G HN 0.233 nan 8.290 nan 0.000 0.548 305 Y N 0.894 121.094 120.300 -0.166 0.000 2.386 305 Y HA 0.753 5.303 4.550 -0.001 0.000 0.334 305 Y C -0.575 175.166 175.900 -0.265 0.000 1.002 305 Y CA -0.765 57.180 58.100 -0.259 0.000 1.068 305 Y CB 2.475 40.704 38.460 -0.384 0.000 1.203 305 Y HN 0.794 nan 8.280 nan 0.000 0.443 306 S N 3.926 119.230 115.700 -0.660 0.000 2.575 306 S HA 0.914 5.383 4.470 -0.001 0.000 0.278 306 S C -0.856 173.388 174.600 -0.593 0.000 1.139 306 S CA 0.193 58.125 58.200 -0.447 0.000 0.954 306 S CB 1.146 64.181 63.200 -0.274 0.000 1.054 306 S HN 1.347 nan 8.310 nan 0.000 0.483 307 G N 2.025 110.568 108.800 -0.428 0.000 2.523 307 G HA2 0.444 4.403 3.960 -0.001 0.000 0.291 307 G HA3 0.444 4.403 3.960 -0.001 0.000 0.291 307 G C -0.885 173.880 174.900 -0.226 0.000 1.450 307 G CA -0.339 44.538 45.100 -0.372 0.000 0.790 307 G HN 0.615 nan 8.290 nan 0.000 0.496 308 D N -1.622 118.693 120.400 -0.142 0.000 2.433 308 D HA 0.100 4.739 4.640 -0.001 0.000 0.211 308 D C 0.927 177.254 176.300 0.046 0.000 1.114 308 D CA 0.449 54.472 54.000 0.038 0.000 0.837 308 D CB 0.526 41.395 40.800 0.115 0.000 0.984 308 D HN 0.734 nan 8.370 nan 0.000 0.505 309 V N -2.409 117.394 119.914 -0.185 0.000 2.628 309 V HA 0.845 4.964 4.120 -0.001 0.000 0.306 309 V C -1.384 174.658 176.094 -0.086 0.000 1.045 309 V CA -0.889 61.336 62.300 -0.125 0.000 0.905 309 V CB 1.336 33.014 31.823 -0.241 0.000 0.997 309 V HN 0.013 nan 8.190 nan 0.000 0.436 310 W N 0.870 122.177 121.300 0.011 0.000 3.031 310 W HA 0.733 5.392 4.660 -0.001 0.000 0.337 310 W C -0.982 175.517 176.519 -0.032 0.000 1.187 310 W CA -0.496 56.826 57.345 -0.038 0.000 1.166 310 W CB 1.437 30.795 29.460 -0.170 0.000 1.437 310 W HN 0.688 nan 8.180 nan 0.000 0.551 311 D N 2.020 122.507 120.400 0.145 0.000 2.481 311 D HA 0.467 5.106 4.640 -0.001 0.000 0.246 311 D C -2.386 173.991 176.300 0.130 0.000 1.109 311 D CA -1.951 52.117 54.000 0.113 0.000 0.845 311 D CB 2.077 42.895 40.800 0.029 0.000 1.160 311 D HN -0.029 nan 8.370 nan 0.000 0.534 312 P HA 0.378 nan 4.420 nan 0.000 0.301 312 P C -1.044 176.366 177.300 0.183 0.000 1.309 312 P CA -0.605 62.574 63.100 0.131 0.000 0.782 312 P CB 1.316 33.022 31.700 0.011 0.000 1.282 313 Q N -0.462 119.490 119.800 0.253 0.000 2.337 313 Q HA 0.429 4.768 4.340 -0.001 0.000 0.270 313 Q C -2.459 173.576 176.000 0.059 0.000 1.043 313 Q CA -2.054 53.824 55.803 0.125 0.000 0.794 313 Q CB 1.716 30.544 28.738 0.150 0.000 1.281 313 Q HN 0.281 nan 8.270 nan 0.000 0.446 314 P HA -0.041 nan 4.420 nan 0.000 0.263 314 P C -0.962 176.290 177.300 -0.080 0.000 1.195 314 P CA 0.180 63.256 63.100 -0.040 0.000 0.762 314 P CB 0.413 32.113 31.700 0.000 0.000 0.799 315 A N 6.325 129.000 122.820 -0.242 0.000 2.561 315 A HA 0.224 4.543 4.320 -0.001 0.000 0.251 315 A C -1.699 175.794 177.584 -0.153 0.000 1.062 315 A CA -0.649 51.235 52.037 -0.256 0.000 0.761 315 A CB -1.283 17.233 19.000 -0.807 0.000 0.986 315 A HN 0.406 nan 8.150 nan 0.000 0.510 316 P HA 0.092 nan 4.420 nan 0.000 0.270 316 P C 0.728 178.054 177.300 0.044 0.000 1.223 316 P CA -0.290 62.822 63.100 0.020 0.000 0.785 316 P CB 0.532 32.257 31.700 0.042 0.000 0.923 317 K N 0.982 121.418 120.400 0.061 0.000 2.074 317 K HA -0.195 4.125 4.320 -0.001 0.000 0.209 317 K C 1.160 177.909 176.600 0.248 0.000 1.048 317 K CA 2.077 58.443 56.287 0.131 0.000 0.926 317 K CB -0.443 32.126 32.500 0.116 0.000 0.713 317 K HN 0.647 nan 8.250 nan 0.000 0.444 318 D N -0.351 120.157 120.400 0.180 0.000 2.352 318 D HA -0.131 4.508 4.640 -0.001 0.000 0.232 318 D C 0.370 176.800 176.300 0.217 0.000 1.055 318 D CA 0.216 54.339 54.000 0.206 0.000 0.891 318 D CB -0.607 40.248 40.800 0.092 0.000 0.897 318 D HN 0.106 nan 8.370 nan 0.000 0.529 319 H N 1.855 121.003 119.070 0.129 0.000 3.107 319 H HA 0.005 4.561 4.556 -0.001 0.000 0.301 319 H C -1.405 174.032 175.328 0.181 0.000 0.981 319 H CA -0.902 55.200 56.048 0.091 0.000 1.443 319 H CB 1.397 31.198 29.762 0.065 0.000 1.479 319 H HN 0.015 nan 8.280 nan 0.000 0.564 320 P HA -0.130 nan 4.420 nan 0.000 0.221 320 P C 1.336 178.924 177.300 0.481 0.000 1.150 320 P CA 0.735 64.032 63.100 0.327 0.000 0.800 320 P CB -0.014 31.795 31.700 0.182 0.000 0.787 321 W N 1.585 123.099 121.300 0.357 0.000 2.341 321 W HA -0.079 4.580 4.660 -0.001 0.000 0.283 321 W C 2.248 178.827 176.519 0.100 0.000 1.215 321 W CA 0.853 58.306 57.345 0.181 0.000 1.211 321 W CB -1.436 28.057 29.460 0.055 0.000 1.131 321 W HN 0.085 nan 8.180 nan 0.000 0.552 322 R N -1.549 119.106 120.500 0.259 0.000 2.235 322 R HA -0.085 4.254 4.340 -0.001 0.000 0.213 322 R C 0.906 176.929 176.300 -0.461 0.000 1.059 322 R CA 1.157 57.137 56.100 -0.200 0.000 0.997 322 R CB -0.516 29.339 30.300 -0.741 0.000 0.884 322 R HN 0.294 nan 8.270 nan 0.000 0.462 323 Y N 0.008 120.464 120.300 0.259 0.000 2.527 323 Y HA 0.256 4.805 4.550 -0.001 0.000 0.247 323 Y C 0.741 176.725 175.900 0.140 0.000 1.138 323 Y CA -1.006 57.197 58.100 0.173 0.000 1.228 323 Y CB 0.222 38.769 38.460 0.145 0.000 1.252 323 Y HN -0.067 nan 8.280 nan 0.000 0.531 324 M N 1.829 121.565 119.600 0.228 0.000 2.250 324 M HA 0.288 4.767 4.480 -0.001 0.000 0.325 324 M C -2.562 173.807 176.300 0.115 0.000 1.084 324 M CA -1.701 53.690 55.300 0.152 0.000 1.161 324 M CB -0.246 32.408 32.600 0.090 0.000 1.481 324 M HN -0.187 nan 8.290 nan 0.000 0.449 325 P HA 0.169 nan 4.420 nan 0.000 0.271 325 P C -0.554 176.782 177.300 0.060 0.000 1.216 325 P CA 0.119 63.267 63.100 0.080 0.000 0.771 325 P CB 0.677 32.420 31.700 0.072 0.000 0.864 326 N N -1.074 117.663 118.700 0.062 0.000 2.920 326 N HA -0.157 4.582 4.740 -0.001 0.000 0.199 326 N C 0.161 175.693 175.510 0.036 0.000 0.997 326 N CA 1.286 54.364 53.050 0.046 0.000 1.034 326 N CB -1.688 36.821 38.487 0.037 0.000 0.977 326 N HN 0.717 nan 8.380 nan 0.000 0.579 327 Q N 1.019 120.841 119.800 0.036 0.000 2.658 327 Q HA 0.270 4.610 4.340 -0.001 0.000 0.367 327 Q C 0.013 176.030 176.000 0.028 0.000 1.107 327 Q CA 1.427 57.246 55.803 0.026 0.000 1.128 327 Q CB 0.221 28.977 28.738 0.030 0.000 1.099 327 Q HN 0.400 nan 8.270 nan 0.000 0.418 328 A N 5.620 128.435 122.820 -0.009 0.000 3.204 328 A HA 0.438 4.757 4.320 -0.001 0.000 0.327 328 A C -0.641 176.926 177.584 -0.028 0.000 0.998 328 A CA -0.861 51.175 52.037 -0.002 0.000 0.891 328 A CB 0.216 19.210 19.000 -0.009 0.000 1.061 328 A HN 0.688 nan 8.150 nan 0.000 0.478 329 M N 1.187 120.798 119.600 0.019 0.000 2.283 329 M HA 0.488 4.968 4.480 -0.001 0.000 0.314 329 M C 0.676 177.057 176.300 0.136 0.000 1.153 329 M CA 0.196 55.526 55.300 0.049 0.000 1.084 329 M CB 0.923 33.592 32.600 0.115 0.000 1.468 329 M HN 0.676 nan 8.290 nan 0.000 0.474 330 T N -1.243 113.429 114.554 0.197 0.000 2.865 330 T HA 0.755 5.104 4.350 -0.001 0.000 0.294 330 T C -2.871 172.076 174.700 0.412 0.000 1.119 330 T CA -1.764 60.466 62.100 0.217 0.000 1.007 330 T CB 1.728 70.656 68.868 0.099 0.000 1.225 330 T HN 0.264 nan 8.240 nan 0.000 0.515 331 P HA 0.198 nan 4.420 nan 0.000 0.274 331 P C -0.551 176.942 177.300 0.322 0.000 1.260 331 P CA -0.466 62.777 63.100 0.238 0.000 0.793 331 P CB 0.050 31.765 31.700 0.026 0.000 1.048 332 H N 0.207 119.412 119.070 0.226 0.000 3.330 332 H HA 0.102 4.657 4.556 -0.001 0.000 0.260 332 H C 0.431 175.875 175.328 0.193 0.000 1.439 332 H CA 0.037 56.253 56.048 0.279 0.000 1.540 332 H CB -0.153 29.816 29.762 0.344 0.000 1.698 332 H HN 0.358 nan 8.280 nan 0.000 0.516 333 T N -1.268 113.448 114.554 0.269 0.000 2.954 333 T HA -0.079 4.271 4.350 -0.001 0.000 0.252 333 T C 2.139 176.833 174.700 -0.009 0.000 0.983 333 T CA 0.265 62.365 62.100 -0.000 0.000 0.941 333 T CB -0.080 68.763 68.868 -0.042 0.000 1.141 333 T HN 0.462 nan 8.240 nan 0.000 0.500 334 S N 1.916 117.697 115.700 0.135 0.000 2.382 334 S HA 0.093 4.563 4.470 -0.001 0.000 0.228 334 S C 2.239 176.891 174.600 0.087 0.000 1.027 334 S CA 1.118 59.368 58.200 0.083 0.000 0.991 334 S CB -1.292 61.960 63.200 0.086 0.000 0.823 334 S HN 0.629 nan 8.310 nan 0.000 0.469 335 G N -0.284 108.641 108.800 0.208 0.000 2.920 335 G HA2 0.191 4.150 3.960 -0.001 0.000 0.208 335 G HA3 0.191 4.150 3.960 -0.001 0.000 0.208 335 G C 0.736 175.628 174.900 -0.014 0.000 1.159 335 G CA 0.713 45.961 45.100 0.247 0.000 0.784 335 G HN 0.552 nan 8.290 nan 0.000 0.535 336 T N 1.060 115.411 114.554 -0.338 0.000 3.487 336 T HA 0.290 4.639 4.350 -0.001 0.000 0.287 336 T C 0.963 175.535 174.700 -0.213 0.000 1.004 336 T CA 0.117 61.972 62.100 -0.409 0.000 0.977 336 T CB -0.638 67.614 68.868 -1.027 0.000 1.180 336 T HN 0.284 nan 8.240 nan 0.000 0.490 337 T N 0.143 114.613 114.554 -0.140 0.000 2.795 337 T HA 0.208 4.557 4.350 -0.001 0.000 0.314 337 T C 1.894 176.514 174.700 -0.133 0.000 1.069 337 T CA -0.803 61.219 62.100 -0.130 0.000 1.071 337 T CB 0.433 69.244 68.868 -0.096 0.000 0.988 337 T HN 0.054 nan 8.240 nan 0.000 0.543 338 I N 1.108 121.597 120.570 -0.135 0.000 2.194 338 I HA -0.186 3.984 4.170 -0.001 0.000 0.246 338 I C 2.236 178.274 176.117 -0.132 0.000 1.093 338 I CA 1.596 62.823 61.300 -0.121 0.000 1.355 338 I CB -1.304 36.629 38.000 -0.112 0.000 1.046 338 I HN 0.728 nan 8.210 nan 0.000 0.413 339 D N 1.027 121.360 120.400 -0.111 0.000 2.104 339 D HA -0.152 4.487 4.640 -0.001 0.000 0.194 339 D C 2.238 178.464 176.300 -0.124 0.000 0.994 339 D CA 1.698 55.637 54.000 -0.101 0.000 0.830 339 D CB 0.016 40.773 40.800 -0.072 0.000 0.959 339 D HN 0.353 nan 8.370 nan 0.000 0.452 340 A N 1.160 123.908 122.820 -0.120 0.000 1.873 340 A HA -0.232 4.087 4.320 -0.001 0.000 0.215 340 A C 2.192 179.553 177.584 -0.371 0.000 1.186 340 A CA 1.461 53.435 52.037 -0.105 0.000 0.616 340 A CB -0.733 18.275 19.000 0.014 0.000 0.823 340 A HN 0.195 nan 8.150 nan 0.000 0.442 341 Q N -0.289 119.177 119.800 -0.556 0.000 2.096 341 Q HA -0.218 4.122 4.340 -0.001 0.000 0.208 341 Q C 2.099 177.671 176.000 -0.712 0.000 0.993 341 Q CA 1.830 57.025 55.803 -1.013 0.000 0.862 341 Q CB -0.514 27.945 28.738 -0.465 0.000 0.915 341 Q HN 0.699 nan 8.270 nan 0.000 0.416 342 L N 0.072 121.072 121.223 -0.371 0.000 2.043 342 L HA -0.243 4.096 4.340 -0.001 0.000 0.212 342 L C 2.533 179.266 176.870 -0.227 0.000 1.075 342 L CA 1.444 56.134 54.840 -0.250 0.000 0.752 342 L CB -0.437 41.526 42.059 -0.160 0.000 0.891 342 L HN 0.204 nan 8.230 nan 0.000 0.432 343 R N -0.684 119.693 120.500 -0.206 0.000 2.073 343 R HA -0.145 4.194 4.340 -0.001 0.000 0.229 343 R C 2.383 178.647 176.300 -0.059 0.000 1.120 343 R CA 1.578 57.612 56.100 -0.109 0.000 0.967 343 R CB -0.434 29.835 30.300 -0.051 0.000 0.862 343 R HN 0.474 nan 8.270 nan 0.000 0.436 344 Y N -0.754 119.520 120.300 -0.043 0.000 2.457 344 Y HA 0.269 4.819 4.550 -0.001 0.000 0.292 344 Y C 2.065 177.917 175.900 -0.080 0.000 1.125 344 Y CA -0.010 58.065 58.100 -0.041 0.000 1.254 344 Y CB -0.652 37.817 38.460 0.014 0.000 1.012 344 Y HN -0.084 nan 8.280 nan 0.000 0.555 345 A N 1.728 124.492 122.820 -0.094 0.000 1.855 345 A HA 0.045 4.364 4.320 -0.001 0.000 0.215 345 A C 2.552 180.063 177.584 -0.123 0.000 1.191 345 A CA 1.918 53.900 52.037 -0.091 0.000 0.613 345 A CB -1.426 17.455 19.000 -0.197 0.000 0.829 345 A HN 0.605 nan 8.150 nan 0.000 0.442 346 A N -0.395 122.339 122.820 -0.143 0.000 1.917 346 A HA 0.004 4.324 4.320 -0.001 0.000 0.219 346 A C 2.390 179.889 177.584 -0.142 0.000 1.182 346 A CA 2.188 54.132 52.037 -0.154 0.000 0.633 346 A CB -1.426 17.496 19.000 -0.130 0.000 0.819 346 A HN 0.785 nan 8.150 nan 0.000 0.448 347 G N -1.643 107.101 108.800 -0.094 0.000 2.408 347 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.217 347 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.217 347 G C 1.547 176.355 174.900 -0.154 0.000 1.150 347 G CA 1.571 46.609 45.100 -0.104 0.000 0.776 347 G HN 0.444 nan 8.290 nan 0.000 0.542 348 T N 0.299 114.784 114.554 -0.115 0.000 2.737 348 T HA -0.052 4.297 4.350 -0.001 0.000 0.265 348 T C 2.222 176.806 174.700 -0.193 0.000 1.038 348 T CA 1.421 63.438 62.100 -0.139 0.000 1.144 348 T CB -0.127 68.718 68.868 -0.039 0.000 0.866 348 T HN 0.349 nan 8.240 nan 0.000 0.434 349 K N 0.868 121.133 120.400 -0.226 0.000 2.032 349 K HA -0.222 4.098 4.320 -0.001 0.000 0.209 349 K C 2.102 178.515 176.600 -0.313 0.000 1.048 349 K CA 2.053 58.114 56.287 -0.376 0.000 0.927 349 K CB -0.265 31.912 32.500 -0.539 0.000 0.712 349 K HN 0.251 nan 8.250 nan 0.000 0.441 350 D N -0.046 120.209 120.400 -0.242 0.000 2.123 350 D HA -0.168 4.472 4.640 -0.001 0.000 0.196 350 D C 1.961 178.161 176.300 -0.168 0.000 0.992 350 D CA 1.555 55.458 54.000 -0.163 0.000 0.833 350 D CB 0.095 40.812 40.800 -0.138 0.000 0.954 350 D HN 0.233 nan 8.370 nan 0.000 0.455 351 M N -0.483 118.921 119.600 -0.327 0.000 2.175 351 M HA -0.085 4.394 4.480 -0.001 0.000 0.264 351 M C 2.218 178.324 176.300 -0.323 0.000 1.063 351 M CA 0.847 55.786 55.300 -0.602 0.000 1.119 351 M CB -0.176 31.730 32.600 -1.156 0.000 1.377 351 M HN 0.144 nan 8.290 nan 0.000 0.415 352 L N -0.122 120.943 121.223 -0.263 0.000 2.012 352 L HA -0.240 4.099 4.340 -0.001 0.000 0.210 352 L C 2.503 179.184 176.870 -0.314 0.000 1.073 352 L CA 1.556 56.195 54.840 -0.334 0.000 0.748 352 L CB -0.714 41.251 42.059 -0.155 0.000 0.891 352 L HN 0.375 nan 8.230 nan 0.000 0.431 353 E N 0.407 120.669 120.200 0.103 0.000 2.031 353 E HA -0.247 4.102 4.350 -0.001 0.000 0.193 353 E C 2.370 179.076 176.600 0.178 0.000 0.994 353 E CA 1.247 57.828 56.400 0.300 0.000 0.800 353 E CB 0.057 29.969 29.700 0.353 0.000 0.752 353 E HN 0.348 nan 8.360 nan 0.000 0.447 354 R N -0.618 119.973 120.500 0.152 0.000 2.103 354 R HA -0.211 4.128 4.340 -0.001 0.000 0.242 354 R C 2.455 178.902 176.300 0.245 0.000 1.142 354 R CA 1.730 57.959 56.100 0.216 0.000 0.960 354 R CB -0.649 29.838 30.300 0.312 0.000 0.858 354 R HN 0.354 nan 8.270 nan 0.000 0.439 355 Y N 0.846 121.217 120.300 0.118 0.000 2.181 355 Y HA -0.183 4.367 4.550 -0.001 0.000 0.288 355 Y C 1.790 177.721 175.900 0.051 0.000 1.146 355 Y CA 1.359 59.495 58.100 0.058 0.000 1.164 355 Y CB -0.458 37.988 38.460 -0.023 0.000 0.982 355 Y HN -0.049 nan 8.280 nan 0.000 0.515 356 F N 0.220 120.183 119.950 0.022 0.000 2.269 356 F HA -0.157 4.369 4.527 -0.001 0.000 0.301 356 F C 1.986 177.738 175.800 -0.080 0.000 1.082 356 F CA 1.101 59.043 58.000 -0.098 0.000 1.360 356 F CB -0.155 38.851 39.000 0.011 0.000 1.041 356 F HN -0.041 nan 8.300 nan 0.000 0.512 357 K N -0.016 120.471 120.400 0.145 0.000 2.404 357 K HA 0.188 4.507 4.320 -0.001 0.000 0.194 357 K C 1.202 177.824 176.600 0.037 0.000 1.023 357 K CA 0.501 56.841 56.287 0.088 0.000 1.094 357 K CB 0.357 32.921 32.500 0.107 0.000 0.841 357 K HN 0.261 nan 8.250 nan 0.000 0.523 358 G N 2.183 110.981 108.800 -0.003 0.000 2.176 358 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.252 358 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.252 358 G C -0.456 174.453 174.900 0.016 0.000 1.024 358 G CA 0.141 45.229 45.100 -0.020 0.000 0.755 358 G HN 0.382 nan 8.290 nan 0.000 0.507 359 E N 0.236 120.470 120.200 0.058 0.000 2.242 359 E HA 0.414 4.763 4.350 -0.001 0.000 0.275 359 E C -0.403 176.237 176.600 0.066 0.000 1.002 359 E CA -0.933 55.511 56.400 0.073 0.000 0.841 359 E CB 0.802 30.567 29.700 0.107 0.000 1.109 359 E HN 0.193 nan 8.360 nan 0.000 0.394 360 D N 1.296 121.730 120.400 0.057 0.000 2.399 360 D HA 0.083 4.722 4.640 -0.001 0.000 0.241 360 D C -0.369 176.047 176.300 0.193 0.000 1.133 360 D CA 0.162 54.200 54.000 0.063 0.000 0.890 360 D CB 0.368 41.228 40.800 0.099 0.000 1.201 360 D HN 0.122 nan 8.370 nan 0.000 0.432 361 F N 1.261 121.294 119.950 0.139 0.000 2.399 361 F HA 0.287 4.814 4.527 -0.001 0.000 0.313 361 F C -1.392 174.405 175.800 -0.005 0.000 1.202 361 F CA -2.648 55.291 58.000 -0.103 0.000 1.192 361 F CB -1.097 37.581 39.000 -0.538 0.000 1.256 361 F HN 0.088 nan 8.300 nan 0.000 0.558 362 P HA 0.017 nan 4.420 nan 0.000 0.268 362 P C 0.862 178.258 177.300 0.160 0.000 1.205 362 P CA 0.210 63.385 63.100 0.124 0.000 0.771 362 P CB 0.444 32.178 31.700 0.057 0.000 0.858 363 T N 1.208 115.884 114.554 0.203 0.000 2.759 363 T HA -0.179 4.170 4.350 -0.001 0.000 0.269 363 T C 1.170 176.019 174.700 0.248 0.000 1.042 363 T CA 1.484 63.759 62.100 0.291 0.000 1.140 363 T CB -0.471 68.504 68.868 0.178 0.000 0.864 363 T HN 0.431 nan 8.240 nan 0.000 0.455 364 E N 0.333 120.618 120.200 0.141 0.000 2.511 364 E HA -0.014 4.335 4.350 -0.001 0.000 0.196 364 E C 1.565 178.216 176.600 0.086 0.000 1.066 364 E CA 0.147 56.614 56.400 0.112 0.000 0.871 364 E CB -0.028 29.720 29.700 0.078 0.000 0.863 364 E HN 0.490 nan 8.360 nan 0.000 0.520 365 N N -0.048 118.676 118.700 0.041 0.000 2.409 365 N HA -0.071 4.669 4.740 -0.001 0.000 0.179 365 N C -0.230 175.270 175.510 -0.016 0.000 1.032 365 N CA 0.582 53.608 53.050 -0.041 0.000 0.898 365 N CB -0.018 38.376 38.487 -0.154 0.000 0.971 365 N HN 0.187 nan 8.380 nan 0.000 0.441 366 Y N 0.573 120.938 120.300 0.107 0.000 2.402 366 Y HA 0.068 4.618 4.550 -0.001 0.000 0.333 366 Y C 1.515 177.429 175.900 0.024 0.000 1.076 366 Y CA -0.454 57.696 58.100 0.083 0.000 1.299 366 Y CB 0.779 39.276 38.460 0.061 0.000 1.197 366 Y HN -0.102 nan 8.280 nan 0.000 0.517 367 I N 2.396 123.039 120.570 0.122 0.000 2.512 367 I HA 0.015 4.184 4.170 -0.001 0.000 0.247 367 I C 0.295 176.391 176.117 -0.035 0.000 1.094 367 I CA 0.766 62.042 61.300 -0.038 0.000 1.427 367 I CB -0.204 37.663 38.000 -0.222 0.000 1.149 367 I HN 0.196 nan 8.210 nan 0.000 0.438 368 V N 2.580 122.498 119.914 0.005 0.000 2.407 368 V HA 0.419 4.538 4.120 -0.001 0.000 0.291 368 V C -0.166 175.946 176.094 0.030 0.000 1.018 368 V CA -0.769 61.530 62.300 -0.003 0.000 0.842 368 V CB 2.333 34.137 31.823 -0.033 0.000 0.996 368 V HN 0.196 nan 8.190 nan 0.000 0.426 369 K N 2.989 123.365 120.400 -0.040 0.000 2.513 369 K HA 0.388 4.708 4.320 -0.001 0.000 0.251 369 K C -0.964 175.559 176.600 -0.127 0.000 0.939 369 K CA -0.533 55.670 56.287 -0.140 0.000 0.793 369 K CB 1.562 33.807 32.500 -0.426 0.000 1.241 369 K HN 0.683 nan 8.250 nan 0.000 0.431 370 D N 2.756 123.092 120.400 -0.108 0.000 2.723 370 D HA -0.170 4.469 4.640 -0.001 0.000 0.236 370 D C 0.588 176.856 176.300 -0.053 0.000 1.138 370 D CA 1.754 55.705 54.000 -0.081 0.000 0.676 370 D CB -1.242 39.497 40.800 -0.101 0.000 1.069 370 D HN 1.086 nan 8.370 nan 0.000 0.430 371 G N -0.353 108.424 108.800 -0.039 0.000 2.212 371 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.267 371 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.267 371 G C 0.037 174.923 174.900 -0.023 0.000 1.002 371 G CA 0.920 46.005 45.100 -0.026 0.000 0.729 371 G HN 0.520 nan 8.290 nan 0.000 0.517 372 E N -0.593 119.589 120.200 -0.030 0.000 2.195 372 E HA 0.611 4.960 4.350 -0.001 0.000 0.271 372 E C -0.308 176.286 176.600 -0.010 0.000 0.923 372 E CA -1.090 55.300 56.400 -0.017 0.000 0.790 372 E CB 1.993 31.680 29.700 -0.021 0.000 1.155 372 E HN 0.080 nan 8.360 nan 0.000 0.402 373 L N 1.598 122.826 121.223 0.009 0.000 2.350 373 L HA 0.280 4.619 4.340 -0.001 0.000 0.275 373 L C 0.424 177.328 176.870 0.056 0.000 1.099 373 L CA -0.096 54.757 54.840 0.021 0.000 0.808 373 L CB 1.035 43.122 42.059 0.046 0.000 1.149 373 L HN 0.665 nan 8.230 nan 0.000 0.442 374 A N 5.952 128.819 122.820 0.077 0.000 2.531 374 A HA 0.280 4.599 4.320 -0.001 0.000 0.236 374 A C -1.401 176.280 177.584 0.161 0.000 1.062 374 A CA -0.656 51.458 52.037 0.128 0.000 0.760 374 A CB -0.471 18.631 19.000 0.170 0.000 0.995 374 A HN 0.730 nan 8.150 nan 0.000 0.501 375 P HA -0.257 nan 4.420 nan 0.000 0.216 375 P C 1.230 178.586 177.300 0.094 0.000 1.150 375 P CA 1.687 64.842 63.100 0.092 0.000 0.843 375 P CB -0.040 31.699 31.700 0.064 0.000 0.787 376 Q N -0.967 118.894 119.800 0.103 0.000 2.437 376 Q HA -0.160 4.180 4.340 -0.001 0.000 0.210 376 Q C 1.134 177.094 176.000 -0.067 0.000 0.972 376 Q CA 1.392 57.205 55.803 0.017 0.000 0.903 376 Q CB -0.995 27.740 28.738 -0.004 0.000 0.967 376 Q HN 0.325 nan 8.270 nan 0.000 0.486 377 Y N 0.432 120.753 120.300 0.035 0.000 2.462 377 Y HA 0.308 4.857 4.550 -0.001 0.000 0.261 377 Y C 1.171 177.091 175.900 0.033 0.000 1.146 377 Y CA -0.272 57.849 58.100 0.035 0.000 1.283 377 Y CB 0.659 39.138 38.460 0.033 0.000 1.090 377 Y HN -0.004 nan 8.280 nan 0.000 0.526 378 R N 0.000 120.584 120.500 0.140 0.000 2.786 378 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 378 R CA 0.000 56.157 56.100 0.094 0.000 0.921 378 R CB 0.000 30.349 30.300 0.082 0.000 0.687 378 R HN 0.000 nan 8.270 nan 0.000 0.535