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_H 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 0.000 176.264 176.300 -0.059 0.000 2.045 28 D CA 0.000 53.957 54.000 -0.071 0.000 0.868 28 D CB 0.000 40.752 40.800 -0.080 0.000 0.688 29 S N 0.544 116.204 115.700 -0.065 0.000 2.523 29 S HA 0.497 4.967 4.470 0.000 0.000 0.275 29 S C -0.036 174.619 174.600 0.092 0.000 1.281 29 S CA -0.207 57.980 58.200 -0.021 0.000 1.050 29 S CB 0.761 63.909 63.200 -0.087 0.000 0.937 29 S HN 0.169 nan 8.310 nan 0.000 0.492 30 K N 3.035 123.631 120.400 0.326 0.000 2.281 30 K HA 0.384 4.704 4.320 0.000 0.000 0.242 30 K C -0.885 175.947 176.600 0.386 0.000 0.971 30 K CA -0.975 55.432 56.287 0.199 0.000 0.834 30 K CB 1.784 34.367 32.500 0.138 0.000 1.181 30 K HN 0.585 nan 8.250 nan 0.000 0.435 31 K N 2.606 123.367 120.400 0.600 0.000 2.281 31 K HA 0.344 4.664 4.320 0.000 0.000 0.272 31 K C -1.039 175.728 176.600 0.279 0.000 1.048 31 K CA -0.356 56.139 56.287 0.347 0.000 0.898 31 K CB 0.399 33.032 32.500 0.222 0.000 1.128 31 K HN 0.504 nan 8.250 nan 0.000 0.460 32 I N 4.688 125.409 120.570 0.252 0.000 2.406 32 I HA 0.258 4.428 4.170 0.000 0.000 0.290 32 I C -0.820 175.435 176.117 0.230 0.000 0.999 32 I CA -1.087 60.359 61.300 0.243 0.000 1.124 32 I CB 2.005 40.176 38.000 0.285 0.000 1.289 32 I HN 0.246 nan 8.210 nan 0.000 0.441 33 V N 4.905 124.883 119.914 0.107 0.000 2.495 33 V HA 0.703 4.823 4.120 0.000 0.000 0.298 33 V C 0.370 176.409 176.094 -0.091 0.000 1.031 33 V CA -0.513 61.763 62.300 -0.041 0.000 0.871 33 V CB 1.780 33.550 31.823 -0.088 0.000 0.988 33 V HN 0.869 nan 8.190 nan 0.000 0.432 34 G N 2.932 111.568 108.800 -0.274 0.000 2.470 34 G HA2 0.596 4.556 3.960 0.000 0.000 0.320 34 G HA3 0.596 4.556 3.960 0.000 0.000 0.320 34 G C -1.203 173.197 174.900 -0.832 0.000 1.245 34 G CA -0.448 44.299 45.100 -0.588 0.000 0.935 34 G HN 0.529 nan 8.290 nan 0.000 0.476 35 V N 3.040 122.410 119.914 -0.907 0.000 2.313 35 V HA 0.539 4.659 4.120 0.000 0.000 0.278 35 V C -0.672 175.034 176.094 -0.646 0.000 1.017 35 V CA -0.357 61.597 62.300 -0.576 0.000 0.823 35 V CB -0.233 31.425 31.823 -0.275 0.000 1.010 35 V HN 0.603 nan 8.190 nan 0.000 0.443 36 F N 2.972 122.910 119.950 -0.021 0.000 2.654 36 F HA 0.659 5.186 4.527 0.000 0.000 0.334 36 F C -0.022 175.704 175.800 -0.122 0.000 1.078 36 F CA -1.415 56.529 58.000 -0.092 0.000 0.986 36 F CB 1.329 40.183 39.000 -0.244 0.000 1.362 36 F HN 0.523 nan 8.300 nan 0.000 0.498 37 Y N -0.002 120.358 120.300 0.100 0.000 2.326 37 Y HA 0.478 5.028 4.550 0.000 0.000 0.333 37 Y C -0.329 175.461 175.900 -0.183 0.000 1.240 37 Y CA -1.539 56.400 58.100 -0.268 0.000 1.365 37 Y CB 0.290 38.651 38.460 -0.165 0.000 1.289 37 Y HN 0.431 nan 8.280 nan 0.000 0.548 38 K N 1.447 121.817 120.400 -0.051 0.000 2.172 38 K HA 0.649 4.969 4.320 0.000 0.000 0.276 38 K C -0.015 176.588 176.600 0.005 0.000 1.013 38 K CA -0.098 56.159 56.287 -0.050 0.000 0.913 38 K CB 0.977 33.442 32.500 -0.059 0.000 1.055 38 K HN 0.939 nan 8.250 nan 0.000 0.461 39 A N 3.850 126.637 122.820 -0.055 0.000 2.382 39 A HA 0.130 4.450 4.320 0.000 0.000 0.228 39 A C 0.370 178.004 177.584 0.084 0.000 1.217 39 A CA -0.053 51.963 52.037 -0.035 0.000 0.923 39 A CB -0.285 18.526 19.000 -0.314 0.000 0.979 39 A HN 1.025 nan 8.150 nan 0.000 0.515 40 N N 0.492 119.217 118.700 0.041 0.000 1.127 40 N HA -0.228 4.512 4.740 0.000 0.000 0.124 40 N C 0.475 176.035 175.510 0.083 0.000 0.690 40 N CA 1.647 54.737 53.050 0.068 0.000 0.874 40 N CB -0.890 37.658 38.487 0.103 0.000 1.192 40 N HN 0.388 nan 8.380 nan 0.000 0.573 41 E N 0.146 120.402 120.200 0.093 0.000 2.418 41 E HA -0.037 4.313 4.350 0.000 0.000 0.197 41 E C 1.729 178.342 176.600 0.021 0.000 1.026 41 E CA 0.611 57.026 56.400 0.025 0.000 0.862 41 E CB -0.351 29.329 29.700 -0.034 0.000 0.799 41 E HN 0.532 nan 8.360 nan 0.000 0.518 42 Y N 0.491 120.828 120.300 0.062 0.000 2.483 42 Y HA -0.129 4.421 4.550 0.000 0.000 0.291 42 Y C 2.201 178.216 175.900 0.192 0.000 1.143 42 Y CA 1.122 59.308 58.100 0.142 0.000 1.289 42 Y CB -0.119 38.480 38.460 0.232 0.000 0.983 42 Y HN 0.053 nan 8.280 nan 0.000 0.556 43 A N -1.499 121.429 122.820 0.180 0.000 2.197 43 A HA 0.025 4.345 4.320 0.000 0.000 0.210 43 A C 2.098 179.714 177.584 0.054 0.000 1.180 43 A CA 0.842 52.911 52.037 0.053 0.000 0.846 43 A CB -0.710 18.147 19.000 -0.239 0.000 0.884 43 A HN 0.291 nan 8.150 nan 0.000 0.487 44 T N 1.099 115.677 114.554 0.041 0.000 2.536 44 T HA -0.181 4.170 4.350 0.000 0.000 0.263 44 T C 1.416 176.135 174.700 0.032 0.000 1.115 44 T CA 1.876 63.991 62.100 0.024 0.000 1.180 44 T CB -0.181 68.694 68.868 0.011 0.000 0.864 44 T HN 0.293 nan 8.240 nan 0.000 0.419 45 K N 1.489 121.913 120.400 0.040 0.000 2.437 45 K HA 0.242 4.562 4.320 0.000 0.000 0.198 45 K C 0.169 176.798 176.600 0.048 0.000 1.024 45 K CA -0.066 56.241 56.287 0.033 0.000 1.148 45 K CB -0.114 32.398 32.500 0.019 0.000 0.860 45 K HN 0.176 nan 8.250 nan 0.000 0.515 46 N N 1.658 120.407 118.700 0.081 0.000 2.524 46 N HA 0.161 4.901 4.740 0.000 0.000 0.261 46 N C -1.953 173.608 175.510 0.086 0.000 0.998 46 N CA -2.012 51.093 53.050 0.092 0.000 0.915 46 N CB 1.626 40.196 38.487 0.139 0.000 1.187 46 N HN -0.178 nan 8.380 nan 0.000 0.507 47 P HA -0.031 nan 4.420 nan 0.000 0.223 47 P C 0.149 177.464 177.300 0.026 0.000 1.151 47 P CA 0.907 64.023 63.100 0.027 0.000 0.787 47 P CB 0.568 32.273 31.700 0.010 0.000 0.788 48 N N -0.925 117.797 118.700 0.036 0.000 2.353 48 N HA 0.021 4.761 4.740 0.000 0.000 0.185 48 N C 0.300 175.850 175.510 0.067 0.000 1.098 48 N CA -0.093 52.964 53.050 0.012 0.000 0.872 48 N CB -0.125 38.347 38.487 -0.025 0.000 0.970 48 N HN 0.244 nan 8.380 nan 0.000 0.467 49 F N 2.157 122.069 119.950 -0.064 0.000 2.661 49 F HA 0.130 4.657 4.527 0.000 0.000 0.356 49 F C 1.097 176.836 175.800 -0.102 0.000 1.244 49 F CA -0.433 57.530 58.000 -0.061 0.000 1.290 49 F CB -0.076 38.918 39.000 -0.010 0.000 1.677 49 F HN -0.066 nan 8.300 nan 0.000 0.649 50 L N 2.395 123.675 121.223 0.094 0.000 2.313 50 L HA -0.003 4.337 4.340 0.000 0.000 0.214 50 L C 2.461 179.195 176.870 -0.227 0.000 1.119 50 L CA 0.858 55.639 54.840 -0.099 0.000 0.809 50 L CB -0.325 41.644 42.059 -0.150 0.000 0.933 50 L HN 0.548 nan 8.230 nan 0.000 0.449 51 G N -0.655 108.055 108.800 -0.149 0.000 2.920 51 G HA2 -0.036 3.924 3.960 0.000 0.000 0.208 51 G HA3 -0.036 3.924 3.960 0.000 0.000 0.208 51 G C 0.639 175.103 174.900 -0.726 0.000 1.159 51 G CA 0.226 45.167 45.100 -0.265 0.000 0.784 51 G HN 0.464 nan 8.290 nan 0.000 0.535 52 C N -2.141 116.735 119.300 -0.706 0.000 2.325 52 C HA 0.629 5.089 4.460 0.000 0.000 0.370 52 C C 1.901 176.665 174.990 -0.376 0.000 1.217 52 C CA -0.692 57.881 59.018 -0.742 0.000 2.254 52 C CB 1.217 28.521 27.740 -0.726 0.000 2.282 52 C HN 0.031 nan 8.230 nan 0.000 0.564 53 V N 1.629 121.439 119.914 -0.174 0.000 2.282 53 V HA -0.197 3.923 4.120 0.000 0.000 0.249 53 V C 2.666 178.728 176.094 -0.054 0.000 1.057 53 V CA 2.738 65.036 62.300 -0.002 0.000 1.032 53 V CB -0.917 30.884 31.823 -0.037 0.000 0.645 53 V HN 0.970 nan 8.190 nan 0.000 0.447 54 E N 0.384 120.512 120.200 -0.121 0.000 2.085 54 E HA -0.164 4.186 4.350 0.000 0.000 0.194 54 E C 1.902 178.453 176.600 -0.082 0.000 0.994 54 E CA 1.496 57.838 56.400 -0.097 0.000 0.801 54 E CB -0.267 29.366 29.700 -0.113 0.000 0.743 54 E HN 0.567 nan 8.360 nan 0.000 0.453 55 N N -0.805 117.815 118.700 -0.134 0.000 2.322 55 N HA 0.184 4.924 4.740 0.000 0.000 0.181 55 N C -0.116 175.361 175.510 -0.055 0.000 1.088 55 N CA 0.790 53.791 53.050 -0.083 0.000 0.885 55 N CB 0.749 39.177 38.487 -0.099 0.000 1.013 55 N HN 0.100 nan 8.380 nan 0.000 0.472 56 A N 1.250 124.001 122.820 -0.115 0.000 2.640 56 A HA -0.212 4.108 4.320 0.000 0.000 0.300 56 A C 0.881 178.459 177.584 -0.010 0.000 1.499 56 A CA 0.920 52.943 52.037 -0.023 0.000 0.759 56 A CB -2.286 16.872 19.000 0.265 0.000 1.048 56 A HN 0.468 nan 8.150 nan 0.000 0.450 57 L N -3.942 117.140 121.223 -0.235 0.000 5.051 57 L HA -0.316 4.024 4.340 0.000 0.000 0.432 57 L C 1.701 178.535 176.870 -0.059 0.000 1.055 57 L CA 0.949 55.697 54.840 -0.153 0.000 1.095 57 L CB -1.847 40.156 42.059 -0.093 0.000 1.957 57 L HN 2.445 nan 8.230 nan 0.000 0.727 58 G N 0.520 109.315 108.800 -0.007 0.000 2.153 58 G HA2 -0.326 3.634 3.960 0.000 0.000 0.252 58 G HA3 -0.326 3.634 3.960 0.000 0.000 0.252 58 G C 0.505 175.429 174.900 0.039 0.000 0.994 58 G CA 0.594 45.700 45.100 0.011 0.000 0.698 58 G HN 0.860 nan 8.290 nan 0.000 0.521 59 I N -2.741 117.875 120.570 0.076 0.000 3.956 59 I HA 0.401 4.571 4.170 0.000 0.000 0.333 59 I C 2.088 178.286 176.117 0.134 0.000 1.302 59 I CA 0.466 61.828 61.300 0.104 0.000 1.122 59 I CB -0.061 37.979 38.000 0.066 0.000 1.013 59 I HN 0.143 nan 8.210 nan 0.000 0.405 60 R N 2.020 122.616 120.500 0.161 0.000 2.082 60 R HA -0.197 4.143 4.340 0.000 0.000 0.234 60 R C 1.639 178.036 176.300 0.162 0.000 1.136 60 R CA 2.651 58.880 56.100 0.215 0.000 0.935 60 R CB -0.217 30.277 30.300 0.322 0.000 0.842 60 R HN 0.346 nan 8.270 nan 0.000 0.430 61 D N -0.633 119.863 120.400 0.160 0.000 2.117 61 D HA -0.198 4.442 4.640 0.000 0.000 0.197 61 D C 1.446 177.838 176.300 0.154 0.000 0.987 61 D CA 1.140 55.219 54.000 0.132 0.000 0.829 61 D CB -0.503 40.366 40.800 0.114 0.000 0.961 61 D HN 0.430 nan 8.370 nan 0.000 0.460 62 W N 1.588 122.895 121.300 0.012 0.000 2.358 62 W HA -0.094 4.566 4.660 0.000 0.000 0.303 62 W C 1.929 178.471 176.519 0.037 0.000 1.208 62 W CA 1.041 58.398 57.345 0.019 0.000 1.274 62 W CB -0.371 29.102 29.460 0.021 0.000 1.138 62 W HN -0.098 nan 8.180 nan 0.000 0.515 63 L N 0.294 121.506 121.223 -0.019 0.000 2.005 63 L HA -0.185 4.155 4.340 0.000 0.000 0.207 63 L C 2.533 179.326 176.870 -0.128 0.000 1.072 63 L CA 1.899 56.636 54.840 -0.172 0.000 0.744 63 L CB -0.915 41.093 42.059 -0.085 0.000 0.895 63 L HN 0.004 nan 8.230 nan 0.000 0.433 64 E N -0.172 120.006 120.200 -0.036 0.000 2.077 64 E HA -0.210 4.140 4.350 0.000 0.000 0.193 64 E C 2.176 178.712 176.600 -0.107 0.000 0.989 64 E CA 1.588 57.969 56.400 -0.032 0.000 0.800 64 E CB -0.086 29.635 29.700 0.035 0.000 0.746 64 E HN 0.448 nan 8.360 nan 0.000 0.452 65 S N 0.264 115.901 115.700 -0.105 0.000 2.555 65 S HA -0.113 4.357 4.470 0.000 0.000 0.230 65 S C 1.665 176.134 174.600 -0.218 0.000 0.978 65 S CA 0.653 58.780 58.200 -0.121 0.000 0.934 65 S CB 0.059 63.224 63.200 -0.059 0.000 0.766 65 S HN 0.181 nan 8.310 nan 0.000 0.533 66 Q N 0.104 119.697 119.800 -0.345 0.000 2.360 66 Q HA 0.284 4.624 4.340 0.000 0.000 0.202 66 Q C 1.213 176.825 176.000 -0.646 0.000 0.915 66 Q CA 0.316 55.822 55.803 -0.494 0.000 0.943 66 Q CB 0.136 28.486 28.738 -0.645 0.000 1.064 66 Q HN 0.815 nan 8.270 nan 0.000 0.511 67 G N 0.652 109.165 108.800 -0.479 0.000 2.157 67 G HA2 -0.198 3.762 3.960 0.000 0.000 0.239 67 G HA3 -0.198 3.762 3.960 0.000 0.000 0.239 67 G C -0.136 174.510 174.900 -0.424 0.000 0.982 67 G CA -0.242 44.606 45.100 -0.420 0.000 0.650 67 G HN 0.367 nan 8.290 nan 0.000 0.527 68 H N 0.083 119.051 119.070 -0.170 0.000 2.488 68 H HA 0.511 5.067 4.556 0.000 0.000 0.347 68 H C 0.387 175.722 175.328 0.012 0.000 1.174 68 H CA 0.009 56.006 56.048 -0.085 0.000 1.307 68 H CB 1.086 30.785 29.762 -0.105 0.000 1.517 68 H HN 0.415 nan 8.280 nan 0.000 0.554 69 Q N 1.349 121.278 119.800 0.216 0.000 2.257 69 Q HA 0.182 4.522 4.340 0.000 0.000 0.255 69 Q C -1.556 174.608 176.000 0.273 0.000 0.920 69 Q CA -0.649 55.269 55.803 0.191 0.000 0.927 69 Q CB 0.715 29.544 28.738 0.151 0.000 1.229 69 Q HN 0.501 nan 8.270 nan 0.000 0.433 70 Y N 5.164 125.511 120.300 0.078 0.000 2.326 70 Y HA 0.469 5.019 4.550 0.000 0.000 0.331 70 Y C -1.384 174.524 175.900 0.014 0.000 0.962 70 Y CA -1.216 56.925 58.100 0.069 0.000 1.167 70 Y CB 0.797 39.320 38.460 0.105 0.000 1.148 70 Y HN 0.551 nan 8.280 nan 0.000 0.463 71 I N 7.074 127.539 120.570 -0.174 0.000 2.418 71 I HA 0.470 4.640 4.170 0.000 0.000 0.287 71 I C -1.121 174.730 176.117 -0.444 0.000 1.008 71 I CA -1.037 60.073 61.300 -0.317 0.000 1.104 71 I CB 1.730 39.490 38.000 -0.400 0.000 1.264 71 I HN 0.224 nan 8.210 nan 0.000 0.438 72 V N 4.661 124.329 119.914 -0.410 0.000 2.540 72 V HA 0.670 4.790 4.120 0.000 0.000 0.302 72 V C -0.190 175.769 176.094 -0.224 0.000 1.035 72 V CA -0.372 61.704 62.300 -0.375 0.000 0.873 72 V CB 2.095 33.702 31.823 -0.360 0.000 0.992 72 V HN 0.819 nan 8.190 nan 0.000 0.428 73 T N 1.159 115.590 114.554 -0.206 0.000 2.853 73 T HA 0.324 4.674 4.350 0.000 0.000 0.311 73 T C -0.314 174.339 174.700 -0.078 0.000 1.307 73 T CA -0.113 61.920 62.100 -0.112 0.000 1.019 73 T CB 2.004 70.824 68.868 -0.080 0.000 1.264 73 T HN 0.875 nan 8.240 nan 0.000 0.497 74 D N 1.009 121.399 120.400 -0.015 0.000 2.369 74 D HA 0.101 4.741 4.640 0.000 0.000 0.211 74 D C 0.087 176.491 176.300 0.174 0.000 1.077 74 D CA -0.123 53.919 54.000 0.069 0.000 0.842 74 D CB 0.218 40.974 40.800 -0.072 0.000 0.947 74 D HN 0.446 nan 8.370 nan 0.000 0.509 75 D N 1.301 121.745 120.400 0.074 0.000 2.393 75 D HA 0.089 4.729 4.640 0.000 0.000 0.232 75 D C 0.887 177.214 176.300 0.046 0.000 1.192 75 D CA -0.178 53.864 54.000 0.069 0.000 0.882 75 D CB 0.674 41.499 40.800 0.043 0.000 1.038 75 D HN 0.244 nan 8.370 nan 0.000 0.499 76 K N 1.827 122.252 120.400 0.042 0.000 2.481 76 K HA 0.200 4.520 4.320 0.000 0.000 0.210 76 K C -0.250 176.355 176.600 0.009 0.000 1.161 76 K CA -0.407 55.877 56.287 -0.006 0.000 1.023 76 K CB 0.602 33.048 32.500 -0.090 0.000 0.971 76 K HN 0.067 nan 8.250 nan 0.000 0.577 77 E N 1.811 122.028 120.200 0.028 0.000 2.175 77 E HA 0.399 4.749 4.350 0.000 0.000 0.278 77 E C 0.394 177.015 176.600 0.035 0.000 0.969 77 E CA 0.153 56.579 56.400 0.042 0.000 0.796 77 E CB 1.580 31.309 29.700 0.048 0.000 1.104 77 E HN 0.441 nan 8.360 nan 0.000 0.395 78 G N 4.424 113.245 108.800 0.035 0.000 2.760 78 G HA2 -0.192 3.768 3.960 0.000 0.000 0.246 78 G HA3 -0.192 3.768 3.960 0.000 0.000 0.246 78 G C -1.902 173.009 174.900 0.018 0.000 1.359 78 G CA -0.344 44.770 45.100 0.023 0.000 0.861 78 G HN 0.444 nan 8.290 nan 0.000 0.541 79 P HA 0.143 nan 4.420 nan 0.000 0.236 79 P C 0.412 177.713 177.300 0.002 0.000 1.177 79 P CA 1.451 64.554 63.100 0.005 0.000 0.773 79 P CB 0.229 31.930 31.700 0.002 0.000 0.878 80 D N -0.608 119.795 120.400 0.005 0.000 2.431 80 D HA 0.050 4.690 4.640 0.000 0.000 0.213 80 D C 0.745 177.049 176.300 0.007 0.000 1.130 80 D CA -0.007 53.995 54.000 0.002 0.000 0.834 80 D CB -0.055 40.747 40.800 0.003 0.000 0.985 80 D HN 0.262 nan 8.370 nan 0.000 0.504 81 C N 0.360 119.668 119.300 0.014 0.000 2.595 81 C HA 0.305 4.765 4.460 0.000 0.000 0.384 81 C C 2.264 177.271 174.990 0.028 0.000 1.289 81 C CA -0.674 58.357 59.018 0.023 0.000 2.372 81 C CB 1.953 29.710 27.740 0.028 0.000 2.593 81 C HN 0.085 nan 8.230 nan 0.000 0.639 82 E N 0.465 120.691 120.200 0.044 0.000 2.114 82 E HA -0.235 4.115 4.350 0.000 0.000 0.199 82 E C 1.616 178.301 176.600 0.141 0.000 1.008 82 E CA 1.926 58.378 56.400 0.087 0.000 0.810 82 E CB -0.335 29.413 29.700 0.081 0.000 0.739 82 E HN 0.777 nan 8.360 nan 0.000 0.456 83 L N 0.912 122.183 121.223 0.079 0.000 2.012 83 L HA -0.167 4.173 4.340 0.000 0.000 0.210 83 L C 2.189 179.103 176.870 0.073 0.000 1.073 83 L CA 2.350 57.232 54.840 0.071 0.000 0.748 83 L CB -0.816 41.251 42.059 0.013 0.000 0.891 83 L HN 0.142 nan 8.230 nan 0.000 0.431 84 E N -0.129 120.092 120.200 0.035 0.000 2.160 84 E HA -0.286 4.064 4.350 0.000 0.000 0.195 84 E C 2.236 178.821 176.600 -0.024 0.000 0.991 84 E CA 1.449 57.855 56.400 0.009 0.000 0.810 84 E CB -0.207 29.495 29.700 0.003 0.000 0.742 84 E HN 0.531 nan 8.360 nan 0.000 0.466 85 K N -0.860 119.502 120.400 -0.064 0.000 2.097 85 K HA -0.171 4.149 4.320 0.000 0.000 0.206 85 K C 1.516 177.920 176.600 -0.325 0.000 1.049 85 K CA 1.583 57.733 56.287 -0.228 0.000 0.933 85 K CB -0.034 32.251 32.500 -0.357 0.000 0.717 85 K HN 0.342 nan 8.250 nan 0.000 0.442 86 H N -0.748 118.309 119.070 -0.021 0.000 2.654 86 H HA 0.109 4.665 4.556 0.000 0.000 0.264 86 H C 2.010 177.320 175.328 -0.030 0.000 0.954 86 H CA 0.502 56.536 56.048 -0.024 0.000 1.199 86 H CB 0.288 30.035 29.762 -0.024 0.000 1.446 86 H HN 0.149 nan 8.280 nan 0.000 0.516 87 I N 1.619 122.229 120.570 0.066 0.000 2.143 87 I HA -0.261 3.909 4.170 0.000 0.000 0.245 87 I C -0.578 175.539 176.117 -0.000 0.000 1.068 87 I CA 1.717 63.032 61.300 0.024 0.000 1.326 87 I CB -1.115 36.892 38.000 0.013 0.000 1.028 87 I HN 0.181 nan 8.210 nan 0.000 0.412 88 P HA -0.143 nan 4.420 nan 0.000 0.219 88 P C 0.449 177.726 177.300 -0.038 0.000 1.146 88 P CA 1.622 64.707 63.100 -0.024 0.000 0.808 88 P CB -0.101 31.581 31.700 -0.030 0.000 0.779 89 D N -2.502 117.873 120.400 -0.041 0.000 2.500 89 D HA 0.045 4.685 4.640 0.000 0.000 0.217 89 D C 0.429 176.620 176.300 -0.183 0.000 1.159 89 D CA -0.236 53.709 54.000 -0.092 0.000 0.828 89 D CB -1.108 39.661 40.800 -0.051 0.000 1.039 89 D HN 0.041 nan 8.370 nan 0.000 0.512 90 L N -0.784 120.381 121.223 -0.098 0.000 2.461 90 L HA 0.374 4.714 4.340 0.000 0.000 0.272 90 L C 0.709 177.469 176.870 -0.185 0.000 1.197 90 L CA 0.253 55.038 54.840 -0.092 0.000 0.836 90 L CB 0.154 42.218 42.059 0.009 0.000 1.105 90 L HN -0.199 nan 8.230 nan 0.000 0.477 91 H N 0.790 119.915 119.070 0.090 0.000 2.476 91 H HA 0.417 4.973 4.556 0.000 0.000 0.292 91 H C -0.305 175.049 175.328 0.043 0.000 1.019 91 H CA 0.531 56.638 56.048 0.098 0.000 1.330 91 H CB 0.624 30.489 29.762 0.172 0.000 1.451 91 H HN 0.397 nan 8.280 nan 0.000 0.535 92 V N 1.717 121.711 119.914 0.133 0.000 2.588 92 V HA 0.235 4.355 4.120 0.000 0.000 0.304 92 V C -1.252 174.853 176.094 0.018 0.000 1.042 92 V CA -0.929 61.373 62.300 0.003 0.000 0.877 92 V CB 2.545 34.306 31.823 -0.103 0.000 0.996 92 V HN 0.054 nan 8.190 nan 0.000 0.425 93 L N 6.372 127.588 121.223 -0.012 0.000 2.316 93 L HA 0.653 4.993 4.340 0.000 0.000 0.280 93 L C -0.630 176.229 176.870 -0.018 0.000 1.006 93 L CA 0.082 54.912 54.840 -0.017 0.000 0.836 93 L CB 1.134 43.179 42.059 -0.022 0.000 1.221 93 L HN 0.569 nan 8.230 nan 0.000 0.418 94 I N 4.749 125.313 120.570 -0.011 0.000 2.312 94 I HA 0.384 4.554 4.170 0.000 0.000 0.291 94 I C 0.479 176.550 176.117 -0.076 0.000 1.031 94 I CA -0.092 61.221 61.300 0.022 0.000 1.293 94 I CB 1.016 39.115 38.000 0.165 0.000 1.403 94 I HN 0.778 nan 8.210 nan 0.000 0.484 95 S N 3.588 119.285 115.700 -0.004 0.000 2.766 95 S HA 0.717 5.187 4.470 0.000 0.000 0.307 95 S C -0.265 174.337 174.600 0.004 0.000 1.121 95 S CA -0.691 57.480 58.200 -0.049 0.000 0.980 95 S CB 2.277 65.509 63.200 0.052 0.000 1.159 95 S HN 0.550 nan 8.310 nan 0.000 0.546 96 T N 0.684 115.165 114.554 -0.120 0.000 3.105 96 T HA 0.519 4.870 4.350 0.000 0.000 0.321 96 T C -2.579 171.850 174.700 -0.451 0.000 1.135 96 T CA -1.377 60.638 62.100 -0.141 0.000 1.053 96 T CB 1.492 70.502 68.868 0.237 0.000 1.133 96 T HN 0.327 nan 8.240 nan 0.000 0.463 97 P HA 0.033 nan 4.420 nan 0.000 0.220 97 P C 0.844 177.774 177.300 -0.617 0.000 1.148 97 P CA 0.876 63.520 63.100 -0.761 0.000 0.803 97 P CB -0.029 31.250 31.700 -0.701 0.000 0.782 98 F N -2.907 116.935 119.950 -0.179 0.000 2.502 98 F HA 0.043 4.570 4.527 0.000 0.000 0.298 98 F C 1.175 177.047 175.800 0.120 0.000 1.111 98 F CA 0.826 58.721 58.000 -0.174 0.000 1.445 98 F CB -0.985 37.913 39.000 -0.170 0.000 1.081 98 F HN 0.022 nan 8.300 nan 0.000 0.558 99 H N 0.383 119.505 119.070 0.087 0.000 2.562 99 H HA 0.297 4.853 4.556 0.000 0.000 0.230 99 H C -2.988 172.245 175.328 -0.159 0.000 1.415 99 H CA -2.576 53.497 56.048 0.042 0.000 1.454 99 H CB 0.758 30.641 29.762 0.200 0.000 1.716 99 H HN -0.237 nan 8.280 nan 0.000 0.538 100 P HA 0.278 nan 4.420 nan 0.000 0.287 100 P C -0.310 176.551 177.300 -0.732 0.000 1.281 100 P CA -0.455 62.229 63.100 -0.693 0.000 0.781 100 P CB 1.400 32.622 31.700 -0.797 0.000 0.903 101 A N 4.534 127.088 122.820 -0.444 0.000 2.491 101 A HA 0.151 4.471 4.320 0.000 0.000 0.261 101 A C -0.526 176.945 177.584 -0.189 0.000 1.101 101 A CA -0.008 51.870 52.037 -0.265 0.000 0.772 101 A CB -0.753 18.176 19.000 -0.119 0.000 1.043 101 A HN 0.438 nan 8.150 nan 0.000 0.501 102 Y N 2.535 122.844 120.300 0.016 0.000 2.600 102 Y HA 0.296 4.846 4.550 0.000 0.000 0.351 102 Y C 0.327 176.242 175.900 0.025 0.000 1.042 102 Y CA -0.302 57.823 58.100 0.042 0.000 1.333 102 Y CB 0.668 39.139 38.460 0.018 0.000 1.172 102 Y HN 0.358 nan 8.280 nan 0.000 0.517 103 V N 4.568 124.575 119.914 0.155 0.000 2.267 103 V HA 0.108 4.228 4.120 0.000 0.000 0.254 103 V C 0.532 176.662 176.094 0.060 0.000 1.144 103 V CA -0.634 61.709 62.300 0.071 0.000 0.992 103 V CB -0.765 31.073 31.823 0.025 0.000 1.199 103 V HN 0.818 nan 8.190 nan 0.000 0.493 104 T N 1.438 116.029 114.554 0.061 0.000 2.816 104 T HA 0.523 4.873 4.350 0.000 0.000 0.282 104 T C 1.592 176.303 174.700 0.018 0.000 0.993 104 T CA 0.029 62.152 62.100 0.038 0.000 0.994 104 T CB 1.638 70.525 68.868 0.031 0.000 1.025 104 T HN 0.502 nan 8.240 nan 0.000 0.529 105 A N 0.112 122.938 122.820 0.010 0.000 1.917 105 A HA -0.180 4.140 4.320 0.000 0.000 0.219 105 A C 2.287 179.874 177.584 0.004 0.000 1.182 105 A CA 2.108 54.147 52.037 0.004 0.000 0.633 105 A CB -1.145 17.856 19.000 0.001 0.000 0.819 105 A HN 1.040 nan 8.150 nan 0.000 0.448 106 E N -0.362 119.841 120.200 0.005 0.000 2.072 106 E HA -0.207 4.143 4.350 0.000 0.000 0.191 106 E C 2.223 178.827 176.600 0.006 0.000 0.985 106 E CA 1.014 57.416 56.400 0.004 0.000 0.801 106 E CB -0.152 29.550 29.700 0.003 0.000 0.750 106 E HN 0.636 nan 8.360 nan 0.000 0.452 107 R N 0.156 120.663 120.500 0.011 0.000 2.092 107 R HA -0.054 4.286 4.340 0.000 0.000 0.231 107 R C 2.553 178.857 176.300 0.007 0.000 1.119 107 R CA 1.374 57.480 56.100 0.011 0.000 0.970 107 R CB -0.253 30.059 30.300 0.021 0.000 0.864 107 R HN 0.284 nan 8.270 nan 0.000 0.440 108 I N 0.940 121.513 120.570 0.006 0.000 2.226 108 I HA -0.317 3.853 4.170 0.000 0.000 0.245 108 I C 2.568 178.686 176.117 0.001 0.000 1.100 108 I CA 1.338 62.639 61.300 0.002 0.000 1.374 108 I CB -0.228 37.771 38.000 -0.001 0.000 1.057 108 I HN 0.135 nan 8.210 nan 0.000 0.413 109 K N 1.365 121.765 120.400 0.001 0.000 2.147 109 K HA -0.249 4.071 4.320 0.000 0.000 0.205 109 K C 2.155 178.754 176.600 -0.000 0.000 1.049 109 K CA 1.530 57.817 56.287 0.001 0.000 0.936 109 K CB -0.028 32.472 32.500 0.000 0.000 0.722 109 K HN 0.147 nan 8.250 nan 0.000 0.446 110 K N 0.004 120.403 120.400 -0.001 0.000 2.366 110 K HA 0.040 4.360 4.320 0.000 0.000 0.198 110 K C -0.051 176.546 176.600 -0.006 0.000 1.044 110 K CA 0.525 56.810 56.287 -0.004 0.000 0.973 110 K CB 0.174 32.672 32.500 -0.004 0.000 0.767 110 K HN 0.106 nan 8.250 nan 0.000 0.475 111 A N 2.027 124.844 122.820 -0.004 0.000 2.922 111 A HA 0.154 4.474 4.320 0.000 0.000 0.298 111 A C 0.393 177.972 177.584 -0.008 0.000 1.588 111 A CA -0.502 51.530 52.037 -0.008 0.000 1.288 111 A CB 0.133 19.131 19.000 -0.004 0.000 1.130 111 A HN 0.132 nan 8.150 nan 0.000 0.557 112 K N 0.860 121.253 120.400 -0.013 0.000 2.217 112 K HA -0.054 4.266 4.320 0.000 0.000 0.202 112 K C 0.469 177.068 176.600 -0.003 0.000 1.051 112 K CA 0.977 57.261 56.287 -0.006 0.000 0.952 112 K CB 0.084 32.580 32.500 -0.006 0.000 0.736 112 K HN 0.565 nan 8.250 nan 0.000 0.453 113 N N 0.439 119.119 118.700 -0.033 0.000 2.282 113 N HA 0.002 4.742 4.740 0.000 0.000 0.185 113 N C 0.117 175.635 175.510 0.014 0.000 1.099 113 N CA -0.187 52.837 53.050 -0.043 0.000 0.878 113 N CB 0.077 38.408 38.487 -0.260 0.000 0.993 113 N HN 0.047 nan 8.380 nan 0.000 0.481 114 L N 1.245 122.471 121.223 0.006 0.000 2.499 114 L HA 0.046 4.386 4.340 0.000 0.000 0.273 114 L C 1.195 178.104 176.870 0.066 0.000 1.195 114 L CA 0.777 55.638 54.840 0.034 0.000 0.882 114 L CB 0.701 42.767 42.059 0.011 0.000 1.133 114 L HN -0.136 nan 8.230 nan 0.000 0.483 115 K N 3.772 124.225 120.400 0.088 0.000 2.362 115 K HA 0.286 4.606 4.320 0.000 0.000 0.203 115 K C -0.656 175.965 176.600 0.034 0.000 1.198 115 K CA 0.194 56.535 56.287 0.091 0.000 0.908 115 K CB 0.279 32.887 32.500 0.180 0.000 1.236 115 K HN 0.571 nan 8.250 nan 0.000 0.487 116 L N 1.827 123.035 121.223 -0.026 0.000 2.385 116 L HA 0.468 4.808 4.340 0.000 0.000 0.273 116 L C -1.607 175.224 176.870 -0.064 0.000 0.990 116 L CA -0.521 54.274 54.840 -0.075 0.000 0.821 116 L CB 1.623 43.520 42.059 -0.271 0.000 1.279 116 L HN -0.054 nan 8.230 nan 0.000 0.412 117 L N 6.302 127.510 121.223 -0.025 0.000 2.294 117 L HA 0.511 4.851 4.340 0.000 0.000 0.283 117 L C -0.904 175.956 176.870 -0.017 0.000 1.015 117 L CA -0.294 54.530 54.840 -0.027 0.000 0.831 117 L CB 1.402 43.440 42.059 -0.034 0.000 1.217 117 L HN 0.510 nan 8.230 nan 0.000 0.420 118 L N 3.047 124.256 121.223 -0.024 0.000 2.296 118 L HA 0.487 4.827 4.340 0.000 0.000 0.286 118 L C -0.080 176.796 176.870 0.010 0.000 1.023 118 L CA -0.353 54.471 54.840 -0.027 0.000 0.812 118 L CB 1.931 43.957 42.059 -0.055 0.000 1.223 118 L HN 0.497 nan 8.230 nan 0.000 0.421 119 T N 2.664 117.221 114.554 0.005 0.000 2.753 119 T HA 0.375 4.725 4.350 0.000 0.000 0.297 119 T C 0.334 175.025 174.700 -0.015 0.000 0.981 119 T CA -0.415 61.705 62.100 0.032 0.000 0.956 119 T CB 1.222 70.120 68.868 0.049 0.000 0.936 119 T HN 0.636 nan 8.240 nan 0.000 0.463 120 A N 3.581 126.397 122.820 -0.007 0.000 2.671 120 A HA 0.691 5.011 4.320 0.000 0.000 0.306 120 A C 1.112 178.382 177.584 -0.523 0.000 1.473 120 A CA 0.314 52.308 52.037 -0.072 0.000 1.155 120 A CB -1.000 18.081 19.000 0.136 0.000 1.123 120 A HN 1.267 nan 8.150 nan 0.000 0.545 121 G N 0.713 109.276 108.800 -0.396 0.000 2.250 121 G HA2 0.161 4.121 3.960 0.000 0.000 0.252 121 G HA3 0.161 4.121 3.960 0.000 0.000 0.252 121 G C -0.995 173.853 174.900 -0.087 0.000 1.325 121 G CA -0.398 44.498 45.100 -0.340 0.000 1.091 121 G HN 0.880 nan 8.290 nan 0.000 0.476 122 I N 0.976 121.522 120.570 -0.040 0.000 2.619 122 I HA 0.629 4.799 4.170 0.000 0.000 0.292 122 I C 0.364 176.521 176.117 0.067 0.000 1.100 122 I CA 0.064 61.389 61.300 0.042 0.000 1.043 122 I CB 2.057 40.106 38.000 0.082 0.000 1.239 122 I HN 2.198 nan 8.210 nan 0.000 0.420 123 G N 3.113 111.992 108.800 0.131 0.000 3.445 123 G HA2 -0.115 3.845 3.960 0.000 0.000 0.686 123 G HA3 -0.115 3.845 3.960 0.000 0.000 0.686 123 G C -0.271 174.743 174.900 0.189 0.000 1.113 123 G CA -0.573 44.648 45.100 0.201 0.000 0.974 123 G HN 0.570 nan 8.290 nan 0.000 0.492 124 S N 1.024 116.794 115.700 0.115 0.000 2.602 124 S HA 0.140 4.610 4.470 0.000 0.000 0.240 124 S C 1.707 176.141 174.600 -0.277 0.000 0.992 124 S CA 0.319 58.413 58.200 -0.175 0.000 0.971 124 S CB 0.152 63.207 63.200 -0.241 0.000 0.855 124 S HN 0.844 nan 8.310 nan 0.000 0.481 125 D N 1.550 121.966 120.400 0.026 0.000 2.348 125 D HA -0.183 4.457 4.640 0.000 0.000 0.216 125 D C 1.357 177.709 176.300 0.087 0.000 0.970 125 D CA 0.737 54.796 54.000 0.099 0.000 0.889 125 D CB -0.464 40.471 40.800 0.224 0.000 0.912 125 D HN 0.659 nan 8.370 nan 0.000 0.524 126 H N 0.579 119.708 119.070 0.098 0.000 2.546 126 H HA 0.153 4.709 4.556 0.000 0.000 0.277 126 H C 0.810 176.209 175.328 0.119 0.000 1.004 126 H CA -0.077 56.056 56.048 0.142 0.000 1.231 126 H CB -0.331 29.407 29.762 -0.041 0.000 1.382 126 H HN 0.161 nan 8.280 nan 0.000 0.580 127 I N 2.301 122.721 120.570 -0.250 0.000 2.440 127 I HA -0.026 4.144 4.170 0.000 0.000 0.294 127 I C 0.487 176.571 176.117 -0.055 0.000 0.995 127 I CA -0.586 60.631 61.300 -0.139 0.000 1.306 127 I CB 1.371 39.231 38.000 -0.232 0.000 1.407 127 I HN -0.062 nan 8.210 nan 0.000 0.501 128 D N 6.340 126.731 120.400 -0.015 0.000 2.441 128 D HA 0.065 4.705 4.640 0.000 0.000 0.243 128 D C 1.002 177.282 176.300 -0.034 0.000 1.257 128 D CA 0.316 54.311 54.000 -0.009 0.000 1.027 128 D CB 0.487 41.288 40.800 0.003 0.000 1.084 128 D HN 0.435 nan 8.370 nan 0.000 0.514 129 L N 2.304 123.496 121.223 -0.051 0.000 2.046 129 L HA -0.202 4.138 4.340 0.000 0.000 0.208 129 L C 2.423 179.264 176.870 -0.048 0.000 1.077 129 L CA 0.821 55.612 54.840 -0.082 0.000 0.747 129 L CB -0.251 41.729 42.059 -0.132 0.000 0.896 129 L HN 0.345 nan 8.230 nan 0.000 0.432 130 Q N -0.176 119.611 119.800 -0.022 0.000 2.119 130 Q HA -0.119 4.221 4.340 0.000 0.000 0.201 130 Q C 2.463 178.455 176.000 -0.012 0.000 0.972 130 Q CA 1.635 57.431 55.803 -0.010 0.000 0.847 130 Q CB -0.342 28.398 28.738 0.004 0.000 0.903 130 Q HN 0.533 nan 8.270 nan 0.000 0.433 131 A N 1.068 123.881 122.820 -0.011 0.000 1.933 131 A HA -0.079 4.241 4.320 0.000 0.000 0.218 131 A C 2.309 179.884 177.584 -0.014 0.000 1.175 131 A CA 1.811 53.842 52.037 -0.010 0.000 0.628 131 A CB -0.560 18.436 19.000 -0.006 0.000 0.814 131 A HN 0.355 nan 8.150 nan 0.000 0.444 132 A N -0.153 122.653 122.820 -0.023 0.000 1.930 132 A HA 0.212 4.532 4.320 0.000 0.000 0.217 132 A C 2.495 180.065 177.584 -0.023 0.000 1.175 132 A CA 1.874 53.896 52.037 -0.026 0.000 0.627 132 A CB -0.991 17.985 19.000 -0.040 0.000 0.815 132 A HN 1.029 nan 8.150 nan 0.000 0.443 133 A N 0.132 122.936 122.820 -0.027 0.000 1.892 133 A HA 0.061 4.381 4.320 0.000 0.000 0.218 133 A C 2.499 180.073 177.584 -0.017 0.000 1.188 133 A CA 2.358 54.381 52.037 -0.024 0.000 0.631 133 A CB -1.102 17.885 19.000 -0.023 0.000 0.822 133 A HN 1.141 nan 8.150 nan 0.000 0.447 134 A N -0.727 122.086 122.820 -0.013 0.000 2.015 134 A HA 0.263 4.583 4.320 0.000 0.000 0.219 134 A C 2.191 179.771 177.584 -0.007 0.000 1.163 134 A CA 1.744 53.776 52.037 -0.009 0.000 0.646 134 A CB -0.646 18.350 19.000 -0.006 0.000 0.806 134 A HN 1.137 nan 8.150 nan 0.000 0.448 135 A N -1.656 121.160 122.820 -0.008 0.000 2.251 135 A HA 0.434 4.754 4.320 0.000 0.000 0.209 135 A C 1.650 179.233 177.584 -0.003 0.000 1.187 135 A CA 1.014 53.048 52.037 -0.004 0.000 0.823 135 A CB -0.924 18.074 19.000 -0.003 0.000 0.846 135 A HN 1.820 nan 8.150 nan 0.000 0.486 136 G N -0.604 108.191 108.800 -0.008 0.000 2.198 136 G HA2 -0.224 3.736 3.960 0.000 0.000 0.260 136 G HA3 -0.224 3.736 3.960 0.000 0.000 0.260 136 G C 0.060 174.957 174.900 -0.006 0.000 1.025 136 G CA 0.552 45.646 45.100 -0.009 0.000 0.769 136 G HN 0.462 nan 8.290 nan 0.000 0.507 137 L N -0.463 120.756 121.223 -0.008 0.000 2.431 137 L HA 0.680 5.020 4.340 0.000 0.000 0.260 137 L C 0.689 177.555 176.870 -0.006 0.000 1.098 137 L CA -0.675 54.164 54.840 -0.001 0.000 0.800 137 L CB 1.339 43.396 42.059 -0.004 0.000 1.210 137 L HN 0.100 nan 8.230 nan 0.000 0.465 138 T N 0.949 115.510 114.554 0.012 0.000 2.779 138 T HA 0.503 4.853 4.350 0.000 0.000 0.280 138 T C -0.459 174.280 174.700 0.065 0.000 0.987 138 T CA -0.388 61.736 62.100 0.039 0.000 0.966 138 T CB 1.718 70.618 68.868 0.054 0.000 0.933 138 T HN 0.196 nan 8.240 nan 0.000 0.442 139 V N 2.623 122.581 119.914 0.072 0.000 2.448 139 V HA 0.874 4.994 4.120 0.000 0.000 0.295 139 V C 0.011 176.169 176.094 0.107 0.000 1.025 139 V CA -0.725 61.598 62.300 0.039 0.000 0.859 139 V CB 1.231 33.020 31.823 -0.056 0.000 0.988 139 V HN 1.095 nan 8.190 nan 0.000 0.431 140 A N 4.473 127.347 122.820 0.091 0.000 2.515 140 A HA 1.002 5.322 4.320 0.000 0.000 0.296 140 A C -0.709 176.858 177.584 -0.028 0.000 1.094 140 A CA -0.645 51.428 52.037 0.060 0.000 0.718 140 A CB 2.017 21.096 19.000 0.131 0.000 1.307 140 A HN 0.934 nan 8.150 nan 0.000 0.408 141 E N -0.430 119.740 120.200 -0.051 0.000 2.429 141 E HA 0.553 4.903 4.350 0.000 0.000 0.276 141 E C -1.535 175.029 176.600 -0.059 0.000 0.953 141 E CA -0.988 55.385 56.400 -0.044 0.000 0.787 141 E CB 1.650 31.349 29.700 -0.000 0.000 1.307 141 E HN 0.261 nan 8.360 nan 0.000 0.458 142 V N 2.067 121.961 119.914 -0.033 0.000 2.071 142 V HA 0.093 4.213 4.120 0.000 0.000 0.254 142 V C 0.093 176.196 176.094 0.015 0.000 1.456 142 V CA -0.192 62.096 62.300 -0.020 0.000 1.383 142 V CB -0.675 31.169 31.823 0.034 0.000 1.433 142 V HN 0.660 nan 8.190 nan 0.000 0.499 143 T N 2.970 117.527 114.554 0.005 0.000 2.923 143 T HA 0.269 4.619 4.350 0.000 0.000 0.304 143 T C 1.475 176.194 174.700 0.032 0.000 1.044 143 T CA 1.357 63.475 62.100 0.030 0.000 1.141 143 T CB 0.495 69.380 68.868 0.029 0.000 1.023 143 T HN 1.193 nan 8.240 nan 0.000 0.533 144 G N 2.318 111.145 108.800 0.044 0.000 2.189 144 G HA2 -0.353 3.607 3.960 0.000 0.000 0.267 144 G HA3 -0.353 3.607 3.960 0.000 0.000 0.267 144 G C 1.219 176.151 174.900 0.052 0.000 0.975 144 G CA 0.957 46.082 45.100 0.041 0.000 0.644 144 G HN 1.033 nan 8.290 nan 0.000 0.537 145 S N 0.247 115.994 115.700 0.078 0.000 2.453 145 S HA -0.007 4.463 4.470 0.000 0.000 0.231 145 S C 1.424 176.099 174.600 0.126 0.000 1.005 145 S CA 1.508 59.769 58.200 0.102 0.000 0.949 145 S CB -0.124 63.171 63.200 0.158 0.000 0.774 145 S HN 1.240 nan 8.310 nan 0.000 0.510 146 N N 0.575 119.361 118.700 0.144 0.000 2.307 146 N HA 0.102 4.842 4.740 0.000 0.000 0.248 146 N C 0.963 176.537 175.510 0.106 0.000 1.322 146 N CA 0.319 53.457 53.050 0.147 0.000 0.861 146 N CB -0.222 38.415 38.487 0.251 0.000 1.303 146 N HN 0.349 nan 8.380 nan 0.000 0.498 147 V N -2.411 117.550 119.914 0.077 0.000 2.407 147 V HA -0.123 3.997 4.120 0.000 0.000 0.248 147 V C 1.777 177.892 176.094 0.035 0.000 1.055 147 V CA 1.248 63.580 62.300 0.053 0.000 1.049 147 V CB -0.889 30.957 31.823 0.038 0.000 0.662 147 V HN 0.074 nan 8.190 nan 0.000 0.455 148 V N 1.297 121.228 119.914 0.027 0.000 2.358 148 V HA -0.199 3.921 4.120 0.000 0.000 0.246 148 V C 2.884 178.986 176.094 0.014 0.000 1.047 148 V CA 2.359 64.667 62.300 0.013 0.000 1.035 148 V CB -0.801 31.025 31.823 0.006 0.000 0.658 148 V HN 0.659 nan 8.190 nan 0.000 0.452 149 S N 0.216 115.932 115.700 0.026 0.000 2.359 149 S HA -0.190 4.280 4.470 0.000 0.000 0.224 149 S C 2.010 176.627 174.600 0.029 0.000 1.035 149 S CA 1.662 59.877 58.200 0.025 0.000 1.018 149 S CB -0.394 62.832 63.200 0.043 0.000 0.876 149 S HN 0.401 nan 8.310 nan 0.000 0.448 150 V N 2.123 122.067 119.914 0.050 0.000 2.427 150 V HA -0.148 3.972 4.120 0.000 0.000 0.248 150 V C 2.701 178.796 176.094 0.003 0.000 1.051 150 V CA 1.515 63.840 62.300 0.043 0.000 1.048 150 V CB -1.332 30.532 31.823 0.067 0.000 0.666 150 V HN 0.547 nan 8.190 nan 0.000 0.456 151 A N -0.238 122.581 122.820 -0.001 0.000 1.908 151 A HA -0.255 4.065 4.320 0.000 0.000 0.218 151 A C 2.191 179.755 177.584 -0.033 0.000 1.181 151 A CA 1.957 53.982 52.037 -0.021 0.000 0.627 151 A CB -0.450 18.541 19.000 -0.015 0.000 0.818 151 A HN 0.625 nan 8.150 nan 0.000 0.445 152 E N -0.708 119.477 120.200 -0.025 0.000 2.051 152 E HA -0.223 4.127 4.350 0.000 0.000 0.192 152 E C 1.721 178.289 176.600 -0.053 0.000 0.991 152 E CA 1.384 57.765 56.400 -0.033 0.000 0.799 152 E CB -0.208 29.477 29.700 -0.025 0.000 0.748 152 E HN 0.712 nan 8.360 nan 0.000 0.449 153 D N 0.331 120.703 120.400 -0.046 0.000 2.144 153 D HA -0.131 4.509 4.640 0.000 0.000 0.200 153 D C 1.683 177.933 176.300 -0.083 0.000 0.978 153 D CA 0.947 54.913 54.000 -0.058 0.000 0.833 153 D CB 0.210 40.992 40.800 -0.030 0.000 0.961 153 D HN 0.148 nan 8.370 nan 0.000 0.470 154 E N -0.072 120.079 120.200 -0.082 0.000 2.077 154 E HA -0.178 4.172 4.350 0.000 0.000 0.193 154 E C 2.198 178.717 176.600 -0.135 0.000 0.989 154 E CA 0.516 56.849 56.400 -0.111 0.000 0.800 154 E CB -0.115 29.526 29.700 -0.098 0.000 0.746 154 E HN 0.333 nan 8.360 nan 0.000 0.452 155 L N 0.793 121.938 121.223 -0.130 0.000 2.056 155 L HA -0.154 4.186 4.340 0.000 0.000 0.207 155 L C 2.566 179.326 176.870 -0.185 0.000 1.078 155 L CA 0.968 55.701 54.840 -0.178 0.000 0.749 155 L CB -0.110 41.850 42.059 -0.164 0.000 0.901 155 L HN 0.233 nan 8.230 nan 0.000 0.433 156 M N -0.600 118.915 119.600 -0.142 0.000 2.106 156 M HA -0.303 4.177 4.480 0.000 0.000 0.259 156 M C 2.291 178.498 176.300 -0.156 0.000 1.068 156 M CA 1.923 57.137 55.300 -0.143 0.000 1.100 156 M CB -0.134 32.389 32.600 -0.130 0.000 1.351 156 M HN 0.184 nan 8.290 nan 0.000 0.404 157 R N -0.083 120.326 120.500 -0.151 0.000 2.119 157 R HA 0.054 4.394 4.340 0.000 0.000 0.222 157 R C 2.086 178.293 176.300 -0.155 0.000 1.088 157 R CA 1.246 57.255 56.100 -0.152 0.000 0.984 157 R CB -0.311 29.890 30.300 -0.165 0.000 0.884 157 R HN 0.444 nan 8.270 nan 0.000 0.447 158 I N 0.969 121.436 120.570 -0.171 0.000 2.151 158 I HA -0.344 3.826 4.170 0.000 0.000 0.243 158 I C 2.130 178.158 176.117 -0.148 0.000 1.080 158 I CA 1.542 62.738 61.300 -0.173 0.000 1.339 158 I CB -0.278 37.600 38.000 -0.203 0.000 1.039 158 I HN 0.151 nan 8.210 nan 0.000 0.409 159 L N 0.160 121.289 121.223 -0.158 0.000 2.027 159 L HA -0.218 4.122 4.340 0.000 0.000 0.206 159 L C 2.538 179.374 176.870 -0.058 0.000 1.074 159 L CA 1.457 56.230 54.840 -0.110 0.000 0.745 159 L CB -0.455 41.535 42.059 -0.116 0.000 0.898 159 L HN 0.184 nan 8.230 nan 0.000 0.433 160 I N -0.256 120.271 120.570 -0.071 0.000 2.151 160 I HA -0.362 3.808 4.170 0.000 0.000 0.243 160 I C 2.432 178.564 176.117 0.025 0.000 1.080 160 I CA 1.559 62.858 61.300 -0.003 0.000 1.339 160 I CB -0.228 37.748 38.000 -0.041 0.000 1.039 160 I HN 0.226 nan 8.210 nan 0.000 0.409 161 L N -0.895 120.307 121.223 -0.036 0.000 2.027 161 L HA -0.228 4.112 4.340 0.000 0.000 0.206 161 L C 2.585 179.438 176.870 -0.029 0.000 1.074 161 L CA 1.204 56.019 54.840 -0.042 0.000 0.745 161 L CB -0.476 41.530 42.059 -0.089 0.000 0.898 161 L HN 0.306 nan 8.230 nan 0.000 0.433 162 M N 0.015 119.595 119.600 -0.034 0.000 2.175 162 M HA -0.128 4.352 4.480 0.000 0.000 0.264 162 M C 2.038 178.357 176.300 0.032 0.000 1.063 162 M CA 1.790 57.085 55.300 -0.009 0.000 1.119 162 M CB -0.176 32.410 32.600 -0.023 0.000 1.377 162 M HN -0.012 nan 8.290 nan 0.000 0.415 163 R N -0.323 120.192 120.500 0.026 0.000 2.334 163 R HA 0.216 4.556 4.340 0.000 0.000 0.216 163 R C 0.035 176.357 176.300 0.036 0.000 0.905 163 R CA 0.109 56.231 56.100 0.036 0.000 1.064 163 R CB -0.278 30.049 30.300 0.046 0.000 1.046 163 R HN 0.409 nan 8.270 nan 0.000 0.508 164 N N 0.704 119.425 118.700 0.035 0.000 2.756 164 N HA -0.225 4.516 4.740 0.000 0.000 0.248 164 N C 0.217 175.756 175.510 0.049 0.000 1.062 164 N CA 0.508 53.570 53.050 0.020 0.000 0.696 164 N CB -1.177 37.285 38.487 -0.041 0.000 0.946 164 N HN 0.262 nan 8.380 nan 0.000 0.548 165 F N 0.489 120.425 119.950 -0.024 0.000 2.134 165 F HA -0.130 4.397 4.527 0.000 0.000 0.299 165 F C 1.996 177.816 175.800 0.032 0.000 1.097 165 F CA 1.578 59.576 58.000 -0.004 0.000 1.264 165 F CB -0.036 38.954 39.000 -0.016 0.000 1.001 165 F HN 0.044 nan 8.300 nan 0.000 0.479 166 V N 1.666 121.554 119.914 -0.044 0.000 2.358 166 V HA -0.173 3.947 4.120 0.000 0.000 0.246 166 V C -0.434 175.593 176.094 -0.112 0.000 1.047 166 V CA 2.064 64.315 62.300 -0.083 0.000 1.035 166 V CB -1.825 30.046 31.823 0.079 0.000 0.658 166 V HN 0.219 nan 8.190 nan 0.000 0.452 167 P HA -0.101 nan 4.420 nan 0.000 0.220 167 P C 1.711 178.929 177.300 -0.137 0.000 1.148 167 P CA 1.809 64.865 63.100 -0.073 0.000 0.803 167 P CB -0.292 31.384 31.700 -0.039 0.000 0.782 168 G N -0.969 107.703 108.800 -0.214 0.000 2.404 168 G HA2 -0.297 3.663 3.960 0.000 0.000 0.215 168 G HA3 -0.297 3.663 3.960 0.000 0.000 0.215 168 G C 1.609 176.343 174.900 -0.277 0.000 1.174 168 G CA 0.483 45.430 45.100 -0.256 0.000 0.780 168 G HN 0.197 nan 8.290 nan 0.000 0.537 169 Y N 2.192 122.176 120.300 -0.526 0.000 2.128 169 Y HA -0.156 4.394 4.550 0.000 0.000 0.284 169 Y C 2.663 178.449 175.900 -0.189 0.000 1.154 169 Y CA 2.018 59.871 58.100 -0.411 0.000 1.149 169 Y CB -0.231 37.894 38.460 -0.558 0.000 0.976 169 Y HN 0.130 nan 8.280 nan 0.000 0.505 170 N N 0.315 118.904 118.700 -0.184 0.000 2.120 170 N HA -0.185 4.555 4.740 0.000 0.000 0.188 170 N C 1.787 177.197 175.510 -0.166 0.000 1.024 170 N CA 1.669 54.626 53.050 -0.156 0.000 0.852 170 N CB -0.479 37.992 38.487 -0.027 0.000 1.003 170 N HN 0.586 nan 8.380 nan 0.000 0.424 171 Q N 0.294 120.005 119.800 -0.148 0.000 2.061 171 Q HA -0.083 4.257 4.340 0.000 0.000 0.204 171 Q C 2.096 178.025 176.000 -0.118 0.000 0.984 171 Q CA 1.164 56.899 55.803 -0.114 0.000 0.846 171 Q CB -0.124 28.538 28.738 -0.126 0.000 0.902 171 Q HN 0.155 nan 8.270 nan 0.000 0.421 172 V N 0.900 120.706 119.914 -0.179 0.000 2.287 172 V HA -0.242 3.878 4.120 0.000 0.000 0.248 172 V C 2.426 178.413 176.094 -0.177 0.000 1.053 172 V CA 1.931 64.142 62.300 -0.148 0.000 1.027 172 V CB -0.762 30.955 31.823 -0.176 0.000 0.646 172 V HN 0.435 nan 8.190 nan 0.000 0.447 173 V N -1.624 118.102 119.914 -0.314 0.000 2.626 173 V HA -0.117 4.003 4.120 0.000 0.000 0.252 173 V C 1.980 178.005 176.094 -0.114 0.000 1.067 173 V CA 1.751 63.908 62.300 -0.240 0.000 1.081 173 V CB -0.809 30.809 31.823 -0.342 0.000 0.686 173 V HN 0.511 nan 8.190 nan 0.000 0.468 174 K N 0.784 121.127 120.400 -0.095 0.000 2.487 174 K HA 0.330 4.650 4.320 0.000 0.000 0.192 174 K C 1.447 178.036 176.600 -0.018 0.000 1.027 174 K CA 0.582 56.843 56.287 -0.044 0.000 1.054 174 K CB 0.026 32.505 32.500 -0.034 0.000 0.824 174 K HN 0.793 nan 8.250 nan 0.000 0.510 175 G N 1.921 110.713 108.800 -0.014 0.000 2.148 175 G HA2 -0.281 3.679 3.960 0.000 0.000 0.254 175 G HA3 -0.281 3.679 3.960 0.000 0.000 0.254 175 G C -0.271 174.659 174.900 0.049 0.000 0.981 175 G CA 0.159 45.268 45.100 0.017 0.000 0.670 175 G HN 0.395 nan 8.290 nan 0.000 0.528 176 E N -1.216 119.013 120.200 0.049 0.000 2.280 176 E HA 0.594 4.944 4.350 0.000 0.000 0.264 176 E C -0.407 176.305 176.600 0.187 0.000 1.064 176 E CA -0.871 55.579 56.400 0.083 0.000 0.900 176 E CB 1.174 30.890 29.700 0.027 0.000 1.123 176 E HN 0.290 nan 8.360 nan 0.000 0.418 177 W N 2.923 124.209 121.300 -0.024 0.000 2.957 177 W HA 0.239 4.899 4.660 0.000 0.000 0.327 177 W C -1.847 174.664 176.519 -0.012 0.000 1.039 177 W CA -0.342 56.991 57.345 -0.020 0.000 1.257 177 W CB 0.713 30.163 29.460 -0.016 0.000 1.238 177 W HN 0.606 nan 8.180 nan 0.000 0.406 178 N N 5.097 123.700 118.700 -0.162 0.000 2.685 178 N HA 0.129 4.869 4.740 0.000 0.000 0.252 178 N C 0.288 175.674 175.510 -0.207 0.000 1.261 178 N CA -0.201 52.796 53.050 -0.089 0.000 0.768 178 N CB 1.325 39.799 38.487 -0.022 0.000 1.304 178 N HN 0.070 nan 8.380 nan 0.000 0.536 179 V N 2.243 121.994 119.914 -0.271 0.000 2.324 179 V HA -0.261 3.859 4.120 0.000 0.000 0.250 179 V C 2.584 178.620 176.094 -0.097 0.000 1.060 179 V CA 2.543 64.696 62.300 -0.246 0.000 1.042 179 V CB -0.693 31.029 31.823 -0.169 0.000 0.650 179 V HN 0.750 nan 8.190 nan 0.000 0.450 180 A N 0.519 123.319 122.820 -0.033 0.000 1.986 180 A HA -0.157 4.163 4.320 0.000 0.000 0.220 180 A C 2.361 180.004 177.584 0.099 0.000 1.171 180 A CA 1.958 54.010 52.037 0.025 0.000 0.640 180 A CB -1.153 17.853 19.000 0.009 0.000 0.811 180 A HN 0.581 nan 8.150 nan 0.000 0.451 181 G N -0.952 107.879 108.800 0.052 0.000 2.509 181 G HA2 0.017 3.977 3.960 0.000 0.000 0.218 181 G HA3 0.017 3.977 3.960 0.000 0.000 0.218 181 G C 1.318 176.341 174.900 0.205 0.000 1.124 181 G CA 1.129 46.303 45.100 0.122 0.000 0.776 181 G HN 0.514 nan 8.290 nan 0.000 0.547 182 I N -0.012 120.599 120.570 0.069 0.000 3.194 182 I HA 0.203 4.373 4.170 0.000 0.000 0.271 182 I C 2.866 178.946 176.117 -0.061 0.000 1.150 182 I CA 0.666 61.952 61.300 -0.023 0.000 1.440 182 I CB 0.126 38.067 38.000 -0.098 0.000 1.276 182 I HN 0.085 nan 8.210 nan 0.000 0.457 183 A N 0.705 123.507 122.820 -0.029 0.000 2.121 183 A HA -0.208 4.112 4.320 0.000 0.000 0.218 183 A C 2.159 179.702 177.584 -0.069 0.000 1.154 183 A CA 1.227 53.224 52.037 -0.068 0.000 0.679 183 A CB -1.002 17.968 19.000 -0.050 0.000 0.795 183 A HN 0.682 nan 8.150 nan 0.000 0.458 184 Y N 0.469 120.720 120.300 -0.081 0.000 2.509 184 Y HA -0.001 4.549 4.550 0.000 0.000 0.293 184 Y C 1.646 177.512 175.900 -0.055 0.000 1.133 184 Y CA 1.109 59.170 58.100 -0.066 0.000 1.283 184 Y CB -0.087 38.353 38.460 -0.034 0.000 1.001 184 Y HN 0.386 nan 8.280 nan 0.000 0.555 185 R N 0.187 120.234 120.500 -0.755 0.000 2.549 185 R HA 0.620 4.960 4.340 0.000 0.000 0.361 185 R C -0.128 176.037 176.300 -0.226 0.000 0.969 185 R CA 0.135 55.912 56.100 -0.539 0.000 1.158 185 R CB 0.060 29.864 30.300 -0.828 0.000 1.456 185 R HN 0.137 nan 8.270 nan 0.000 0.540 186 A N 1.169 123.825 122.820 -0.273 0.000 2.310 186 A HA 0.634 4.954 4.320 0.000 0.000 0.299 186 A C -1.351 176.066 177.584 -0.278 0.000 1.147 186 A CA -0.251 51.694 52.037 -0.154 0.000 0.818 186 A CB 0.326 19.250 19.000 -0.127 0.000 1.096 186 A HN 0.302 nan 8.150 nan 0.000 0.495 187 Y N 0.113 120.375 120.300 -0.063 0.000 2.576 187 Y HA 0.342 4.892 4.550 0.000 0.000 0.346 187 Y C -0.220 175.666 175.900 -0.022 0.000 1.018 187 Y CA -0.780 57.295 58.100 -0.042 0.000 1.050 187 Y CB 1.755 40.187 38.460 -0.048 0.000 1.280 187 Y HN 0.648 nan 8.280 nan 0.000 0.474 188 D N 1.190 121.677 120.400 0.146 0.000 2.362 188 D HA 0.042 4.682 4.640 0.000 0.000 0.242 188 D C 0.752 177.116 176.300 0.106 0.000 1.132 188 D CA -0.086 53.978 54.000 0.108 0.000 0.907 188 D CB 1.267 42.121 40.800 0.090 0.000 1.195 188 D HN 0.436 nan 8.370 nan 0.000 0.429 189 L N 1.201 122.476 121.223 0.087 0.000 2.109 189 L HA -0.017 4.323 4.340 0.000 0.000 0.207 189 L C 0.853 177.768 176.870 0.076 0.000 1.086 189 L CA 1.208 56.078 54.840 0.050 0.000 0.760 189 L CB -0.471 41.584 42.059 -0.007 0.000 0.910 189 L HN 0.493 nan 8.230 nan 0.000 0.437 190 E N -0.535 119.739 120.200 0.123 0.000 2.708 190 E HA 0.104 4.454 4.350 0.000 0.000 0.260 190 E C 1.120 177.760 176.600 0.067 0.000 0.937 190 E CA 0.837 57.300 56.400 0.105 0.000 0.953 190 E CB -0.127 29.627 29.700 0.090 0.000 0.915 190 E HN 0.547 nan 8.360 nan 0.000 0.487 191 G N 3.796 112.628 108.800 0.053 0.000 2.225 191 G HA2 -0.238 3.722 3.960 0.000 0.000 0.254 191 G HA3 -0.238 3.722 3.960 0.000 0.000 0.254 191 G C -0.008 174.898 174.900 0.011 0.000 0.988 191 G CA 0.377 45.496 45.100 0.032 0.000 0.625 191 G HN 0.481 nan 8.290 nan 0.000 0.527 192 K N 1.023 121.425 120.400 0.002 0.000 2.126 192 K HA 0.547 4.867 4.320 0.000 0.000 0.257 192 K C 0.133 176.718 176.600 -0.026 0.000 1.007 192 K CA -0.143 56.126 56.287 -0.030 0.000 0.928 192 K CB 0.722 33.193 32.500 -0.050 0.000 1.013 192 K HN 0.109 nan 8.250 nan 0.000 0.473 193 T N 2.597 117.127 114.554 -0.039 0.000 2.728 193 T HA 0.428 4.778 4.350 0.000 0.000 0.296 193 T C 0.430 175.108 174.700 -0.036 0.000 0.940 193 T CA -0.390 61.692 62.100 -0.029 0.000 1.013 193 T CB 0.006 68.855 68.868 -0.030 0.000 0.912 193 T HN 0.267 nan 8.240 nan 0.000 0.484 194 I N 2.634 123.190 120.570 -0.024 0.000 2.378 194 I HA 0.557 4.727 4.170 0.000 0.000 0.291 194 I C 0.708 176.825 176.117 0.001 0.000 0.992 194 I CA -0.875 60.407 61.300 -0.030 0.000 1.154 194 I CB 1.837 39.811 38.000 -0.042 0.000 1.315 194 I HN 0.649 nan 8.210 nan 0.000 0.448 195 G N 2.780 111.581 108.800 0.002 0.000 2.478 195 G HA2 0.450 4.410 3.960 0.000 0.000 0.317 195 G HA3 0.450 4.410 3.960 0.000 0.000 0.317 195 G C -0.728 174.200 174.900 0.046 0.000 1.259 195 G CA -0.331 44.794 45.100 0.040 0.000 0.933 195 G HN 0.453 nan 8.290 nan 0.000 0.478 196 T N 1.364 115.974 114.554 0.093 0.000 2.744 196 T HA 0.352 4.702 4.350 0.000 0.000 0.291 196 T C 0.104 174.897 174.700 0.156 0.000 0.957 196 T CA -0.364 61.789 62.100 0.089 0.000 1.002 196 T CB 0.692 69.601 68.868 0.067 0.000 0.919 196 T HN 0.262 nan 8.240 nan 0.000 0.468 197 V N 5.462 125.458 119.914 0.137 0.000 2.313 197 V HA 0.636 4.756 4.120 0.000 0.000 0.252 197 V C 0.928 177.132 176.094 0.183 0.000 1.112 197 V CA 0.230 62.660 62.300 0.218 0.000 0.984 197 V CB -0.457 31.522 31.823 0.261 0.000 1.157 197 V HN 1.267 nan 8.190 nan 0.000 0.493 198 G N 3.808 112.722 108.800 0.191 0.000 3.226 198 G HA2 0.397 4.357 3.960 0.000 0.000 0.685 198 G HA3 0.397 4.357 3.960 0.000 0.000 0.685 198 G C -0.462 174.498 174.900 0.101 0.000 1.207 198 G CA -0.331 44.841 45.100 0.120 0.000 0.877 198 G HN 1.440 nan 8.290 nan 0.000 0.585 199 A N 1.574 124.442 122.820 0.081 0.000 3.355 199 A HA 0.850 5.170 4.320 0.000 0.000 0.290 199 A C 0.994 178.551 177.584 -0.044 0.000 0.973 199 A CA 0.956 52.988 52.037 -0.009 0.000 0.933 199 A CB 0.095 19.038 19.000 -0.095 0.000 1.138 199 A HN 2.132 nan 8.150 nan 0.000 0.490 200 G N -0.009 108.777 108.800 -0.023 0.000 2.882 200 G HA2 0.339 4.299 3.960 0.000 0.000 0.164 200 G HA3 0.339 4.299 3.960 0.000 0.000 0.164 200 G C 0.895 175.776 174.900 -0.031 0.000 1.429 200 G CA -0.353 44.732 45.100 -0.025 0.000 1.059 200 G HN 0.468 nan 8.290 nan 0.000 0.581 201 R N -0.928 119.563 120.500 -0.015 0.000 2.070 201 R HA -0.021 4.319 4.340 0.000 0.000 0.233 201 R C 2.600 178.892 176.300 -0.013 0.000 1.137 201 R CA 1.444 57.537 56.100 -0.012 0.000 0.945 201 R CB -0.490 29.814 30.300 0.006 0.000 0.845 201 R HN 0.438 nan 8.270 nan 0.000 0.430 202 I N -0.029 120.538 120.570 -0.004 0.000 2.179 202 I HA -0.177 3.993 4.170 0.000 0.000 0.242 202 I C 2.601 178.705 176.117 -0.021 0.000 1.088 202 I CA 1.507 62.804 61.300 -0.006 0.000 1.357 202 I CB -0.739 37.264 38.000 0.005 0.000 1.051 202 I HN 0.341 nan 8.210 nan 0.000 0.409 203 G N 1.022 109.807 108.800 -0.025 0.000 2.440 203 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 203 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 203 G C 1.718 176.580 174.900 -0.064 0.000 1.154 203 G CA 0.800 45.879 45.100 -0.035 0.000 0.767 203 G HN 0.335 nan 8.290 nan 0.000 0.552 204 K N -0.057 120.294 120.400 -0.081 0.000 2.026 204 K HA 0.043 4.363 4.320 0.000 0.000 0.208 204 K C 2.498 179.062 176.600 -0.061 0.000 1.048 204 K CA 0.964 57.193 56.287 -0.097 0.000 0.929 204 K CB -0.364 32.078 32.500 -0.097 0.000 0.713 204 K HN 0.258 nan 8.250 nan 0.000 0.439 205 L N 0.784 121.983 121.223 -0.040 0.000 2.079 205 L HA -0.201 4.139 4.340 0.000 0.000 0.210 205 L C 2.423 179.279 176.870 -0.023 0.000 1.081 205 L CA 0.514 55.339 54.840 -0.025 0.000 0.752 205 L CB -0.432 41.618 42.059 -0.015 0.000 0.896 205 L HN 0.180 nan 8.230 nan 0.000 0.433 206 L N -0.157 121.048 121.223 -0.031 0.000 2.017 206 L HA -0.189 4.151 4.340 0.000 0.000 0.208 206 L C 2.335 179.187 176.870 -0.030 0.000 1.073 206 L CA 1.700 56.519 54.840 -0.036 0.000 0.745 206 L CB -0.412 41.619 42.059 -0.046 0.000 0.894 206 L HN 0.082 nan 8.230 nan 0.000 0.432 207 L N -0.835 120.368 121.223 -0.033 0.000 2.042 207 L HA -0.277 4.063 4.340 0.000 0.000 0.210 207 L C 2.677 179.546 176.870 -0.001 0.000 1.076 207 L CA 1.638 56.465 54.840 -0.021 0.000 0.749 207 L CB -0.734 41.297 42.059 -0.046 0.000 0.893 207 L HN 0.406 nan 8.230 nan 0.000 0.432 208 Q N -0.206 119.588 119.800 -0.009 0.000 2.096 208 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 208 Q C 2.323 178.344 176.000 0.035 0.000 0.982 208 Q CA 1.521 57.328 55.803 0.007 0.000 0.850 208 Q CB -0.153 28.582 28.738 -0.005 0.000 0.901 208 Q HN 0.458 nan 8.270 nan 0.000 0.422 209 R N 0.041 120.564 120.500 0.038 0.000 2.189 209 R HA 0.008 4.348 4.340 0.000 0.000 0.218 209 R C 1.949 178.350 176.300 0.169 0.000 1.074 209 R CA 0.593 56.744 56.100 0.085 0.000 0.991 209 R CB 0.064 30.397 30.300 0.055 0.000 0.883 209 R HN 0.206 nan 8.270 nan 0.000 0.457 210 L N 0.051 121.335 121.223 0.102 0.000 2.375 210 L HA -0.004 4.336 4.340 0.000 0.000 0.215 210 L C 2.160 179.164 176.870 0.223 0.000 1.108 210 L CA 0.406 55.324 54.840 0.131 0.000 0.830 210 L CB -0.132 41.924 42.059 -0.005 0.000 0.959 210 L HN -0.014 nan 8.230 nan 0.000 0.457 211 K N 1.689 122.170 120.400 0.135 0.000 2.052 211 K HA -0.194 4.126 4.320 0.000 0.000 0.215 211 K C -0.650 176.009 176.600 0.097 0.000 1.053 211 K CA 2.068 58.413 56.287 0.096 0.000 0.934 211 K CB -1.421 31.110 32.500 0.052 0.000 0.717 211 K HN 0.167 nan 8.250 nan 0.000 0.450 212 P HA -0.053 nan 4.420 nan 0.000 0.242 212 P C 0.503 177.743 177.300 -0.101 0.000 1.197 212 P CA 0.792 63.868 63.100 -0.041 0.000 0.765 212 P CB -0.026 31.595 31.700 -0.132 0.000 0.936 213 F N 0.521 120.466 119.950 -0.008 0.000 2.710 213 F HA 0.288 4.815 4.527 0.000 0.000 0.298 213 F C 1.685 177.484 175.800 -0.003 0.000 1.137 213 F CA 0.963 58.959 58.000 -0.007 0.000 1.444 213 F CB -0.685 38.309 39.000 -0.010 0.000 1.111 213 F HN 0.018 nan 8.300 nan 0.000 0.580 214 G N 0.832 109.717 108.800 0.142 0.000 2.326 214 G HA2 -0.256 3.704 3.960 0.000 0.000 0.286 214 G HA3 -0.256 3.704 3.960 0.000 0.000 0.286 214 G C -0.214 174.736 174.900 0.083 0.000 1.096 214 G CA -0.106 45.044 45.100 0.083 0.000 1.003 214 G HN 0.348 nan 8.290 nan 0.000 0.503 215 C N -0.578 118.774 119.300 0.086 0.000 2.423 215 C HA 0.735 5.195 4.460 0.000 0.000 0.378 215 C C 0.743 175.758 174.990 0.041 0.000 1.244 215 C CA -0.989 58.063 59.018 0.056 0.000 1.978 215 C CB 1.645 29.410 27.740 0.042 0.000 2.252 215 C HN 0.722 nan 8.230 nan 0.000 0.526 216 N N 1.217 119.932 118.700 0.026 0.000 2.521 216 N HA 0.391 5.131 4.740 0.000 0.000 0.236 216 N C -1.132 174.396 175.510 0.030 0.000 1.067 216 N CA 0.024 53.089 53.050 0.026 0.000 0.939 216 N CB -0.219 38.276 38.487 0.013 0.000 1.201 216 N HN 0.522 nan 8.380 nan 0.000 0.511 217 L N 3.876 125.129 121.223 0.049 0.000 2.276 217 L HA 0.457 4.797 4.340 0.000 0.000 0.286 217 L C -0.120 176.810 176.870 0.100 0.000 1.061 217 L CA -0.606 54.274 54.840 0.067 0.000 0.807 217 L CB 0.765 42.867 42.059 0.073 0.000 1.177 217 L HN 0.281 nan 8.230 nan 0.000 0.429 218 L N 3.899 125.184 121.223 0.103 0.000 2.341 218 L HA 0.622 4.962 4.340 0.000 0.000 0.267 218 L C -1.012 175.985 176.870 0.212 0.000 1.009 218 L CA -0.990 53.918 54.840 0.114 0.000 0.819 218 L CB 2.059 44.140 42.059 0.038 0.000 1.323 218 L HN 0.475 nan 8.230 nan 0.000 0.425 219 Y N -0.510 119.841 120.300 0.085 0.000 2.544 219 Y HA 0.669 5.219 4.550 0.000 0.000 0.342 219 Y C -1.221 174.775 175.900 0.160 0.000 1.062 219 Y CA -1.153 57.017 58.100 0.118 0.000 1.023 219 Y CB 1.243 39.775 38.460 0.118 0.000 1.308 219 Y HN 0.595 nan 8.280 nan 0.000 0.457 220 H N 2.396 121.523 119.070 0.096 0.000 2.572 220 H HA 0.703 5.259 4.556 0.000 0.000 0.359 220 H C -1.776 173.685 175.328 0.223 0.000 1.134 220 H CA -0.345 55.707 56.048 0.007 0.000 1.187 220 H CB 1.872 31.605 29.762 -0.048 0.000 1.597 220 H HN 0.914 nan 8.280 nan 0.000 0.524 221 D N 2.376 122.476 120.400 -0.499 0.000 2.653 221 D HA 0.150 4.790 4.640 0.000 0.000 0.258 221 D C 0.348 176.503 176.300 -0.242 0.000 1.252 221 D CA -0.551 53.300 54.000 -0.249 0.000 0.777 221 D CB 1.706 42.588 40.800 0.137 0.000 1.339 221 D HN 0.734 nan 8.370 nan 0.000 0.422 222 R N 0.135 120.578 120.500 -0.095 0.000 2.148 222 R HA 0.158 4.498 4.340 0.000 0.000 0.223 222 R C 0.328 176.658 176.300 0.050 0.000 1.088 222 R CA 0.671 56.774 56.100 0.004 0.000 0.985 222 R CB 0.137 30.450 30.300 0.021 0.000 0.880 222 R HN 0.239 nan 8.270 nan 0.000 0.451 223 L N 1.653 122.894 121.223 0.030 0.000 2.280 223 L HA 0.274 4.614 4.340 0.000 0.000 0.287 223 L C -0.053 176.773 176.870 -0.073 0.000 1.023 223 L CA -0.590 54.239 54.840 -0.018 0.000 0.819 223 L CB 1.627 43.676 42.059 -0.016 0.000 1.212 223 L HN 0.029 nan 8.230 nan 0.000 0.420 224 Q N 3.288 122.888 119.800 -0.333 0.000 2.330 224 Q HA 0.205 4.545 4.340 0.000 0.000 0.279 224 Q C -0.159 175.719 176.000 -0.203 0.000 1.024 224 Q CA -0.087 55.362 55.803 -0.590 0.000 0.900 224 Q CB 0.883 29.048 28.738 -0.956 0.000 1.221 224 Q HN 0.512 nan 8.270 nan 0.000 0.396 225 M N 1.848 121.399 119.600 -0.081 0.000 2.167 225 M HA 0.212 4.692 4.480 0.000 0.000 0.300 225 M C 0.263 176.507 176.300 -0.095 0.000 1.171 225 M CA -0.289 54.931 55.300 -0.132 0.000 1.171 225 M CB 0.145 32.590 32.600 -0.257 0.000 1.396 225 M HN 0.702 nan 8.290 nan 0.000 0.466 226 A N 1.328 124.100 122.820 -0.081 0.000 2.477 226 A HA 0.263 4.583 4.320 0.000 0.000 0.246 226 A C -1.742 175.820 177.584 -0.036 0.000 1.078 226 A CA -1.279 50.725 52.037 -0.054 0.000 0.770 226 A CB -0.516 18.457 19.000 -0.045 0.000 1.011 226 A HN 0.587 nan 8.150 nan 0.000 0.494 227 P HA -0.216 nan 4.420 nan 0.000 0.216 227 P C 0.794 178.092 177.300 -0.002 0.000 1.154 227 P CA 1.860 64.958 63.100 -0.004 0.000 0.865 227 P CB 0.157 31.856 31.700 -0.003 0.000 0.789 228 E N -1.077 119.117 120.200 -0.010 0.000 2.153 228 E HA -0.144 4.206 4.350 0.000 0.000 0.194 228 E C 1.845 178.437 176.600 -0.013 0.000 0.988 228 E CA 0.711 57.106 56.400 -0.009 0.000 0.811 228 E CB -1.170 28.523 29.700 -0.011 0.000 0.746 228 E HN 0.162 nan 8.360 nan 0.000 0.466 229 L N 1.078 122.285 121.223 -0.027 0.000 2.095 229 L HA -0.065 4.275 4.340 0.000 0.000 0.204 229 L C 1.814 178.664 176.870 -0.034 0.000 1.080 229 L CA 1.684 56.499 54.840 -0.041 0.000 0.759 229 L CB -0.270 41.747 42.059 -0.070 0.000 0.914 229 L HN 0.045 nan 8.230 nan 0.000 0.439 230 E N -0.511 119.679 120.200 -0.016 0.000 2.097 230 E HA -0.300 4.050 4.350 0.000 0.000 0.196 230 E C 2.126 178.752 176.600 0.043 0.000 1.000 230 E CA 1.693 58.115 56.400 0.038 0.000 0.804 230 E CB -0.073 29.687 29.700 0.100 0.000 0.740 230 E HN 0.437 nan 8.360 nan 0.000 0.454 231 K N 0.583 121.000 120.400 0.028 0.000 2.062 231 K HA -0.134 4.186 4.320 0.000 0.000 0.205 231 K C 2.183 178.794 176.600 0.019 0.000 1.051 231 K CA 1.055 57.357 56.287 0.026 0.000 0.941 231 K CB 0.039 32.550 32.500 0.019 0.000 0.719 231 K HN 0.093 nan 8.250 nan 0.000 0.440 232 E N 0.442 120.647 120.200 0.008 0.000 2.150 232 E HA -0.166 4.184 4.350 0.000 0.000 0.193 232 E C 1.426 178.032 176.600 0.009 0.000 0.985 232 E CA 1.699 58.102 56.400 0.005 0.000 0.814 232 E CB 0.147 29.845 29.700 -0.004 0.000 0.752 232 E HN 0.391 nan 8.360 nan 0.000 0.466 233 T N -3.735 110.824 114.554 0.009 0.000 3.051 233 T HA 0.244 4.594 4.350 0.000 0.000 0.255 233 T C 1.533 176.254 174.700 0.035 0.000 1.085 233 T CA 0.661 62.770 62.100 0.015 0.000 1.109 233 T CB 0.321 69.186 68.868 -0.005 0.000 0.921 233 T HN 0.311 nan 8.240 nan 0.000 0.488 234 G N 1.561 110.387 108.800 0.043 0.000 2.143 234 G HA2 -0.025 3.935 3.960 0.000 0.000 0.248 234 G HA3 -0.025 3.935 3.960 0.000 0.000 0.248 234 G C 0.186 175.138 174.900 0.087 0.000 0.991 234 G CA -0.063 45.072 45.100 0.058 0.000 0.689 234 G HN 1.206 nan 8.290 nan 0.000 0.522 235 A N -0.024 122.863 122.820 0.111 0.000 2.320 235 A HA 0.678 4.998 4.320 0.000 0.000 0.287 235 A C 0.451 178.220 177.584 0.309 0.000 1.181 235 A CA 0.350 52.506 52.037 0.199 0.000 0.831 235 A CB 0.634 19.744 19.000 0.183 0.000 1.102 235 A HN 0.677 nan 8.150 nan 0.000 0.513 236 K N 2.959 123.512 120.400 0.255 0.000 2.185 236 K HA 0.415 4.735 4.320 0.000 0.000 0.269 236 K C -1.161 175.457 176.600 0.029 0.000 0.987 236 K CA -0.544 55.848 56.287 0.175 0.000 0.865 236 K CB 0.649 33.198 32.500 0.082 0.000 1.090 236 K HN 0.504 nan 8.250 nan 0.000 0.450 237 F N 5.108 124.902 119.950 -0.260 0.000 2.504 237 F HA 0.212 4.739 4.527 0.000 0.000 0.369 237 F C -0.880 174.699 175.800 -0.368 0.000 1.082 237 F CA -0.289 57.295 58.000 -0.693 0.000 1.216 237 F CB 0.697 39.452 39.000 -0.408 0.000 1.108 237 F HN 0.151 nan 8.300 nan 0.000 0.554 238 V N 7.872 127.281 119.914 -0.842 0.000 2.326 238 V HA 0.144 4.264 4.120 0.000 0.000 0.281 238 V C 0.920 176.471 176.094 -0.905 0.000 1.015 238 V CA -0.598 61.301 62.300 -0.668 0.000 0.823 238 V CB 1.037 32.677 31.823 -0.306 0.000 1.009 238 V HN 0.913 nan 8.190 nan 0.000 0.436 239 E N 2.796 122.394 120.200 -1.003 0.000 2.110 239 E HA -0.177 4.173 4.350 0.000 0.000 0.193 239 E C 0.555 177.060 176.600 -0.158 0.000 0.988 239 E CA 0.922 56.902 56.400 -0.700 0.000 0.804 239 E CB 0.340 29.846 29.700 -0.323 0.000 0.745 239 E HN 0.771 nan 8.360 nan 0.000 0.458 240 D N 0.483 120.783 120.400 -0.167 0.000 2.373 240 D HA -0.006 4.634 4.640 0.000 0.000 0.227 240 D C 0.943 177.098 176.300 -0.243 0.000 1.091 240 D CA -0.292 53.629 54.000 -0.132 0.000 0.840 240 D CB 1.463 42.192 40.800 -0.118 0.000 1.060 240 D HN 0.065 nan 8.370 nan 0.000 0.502 241 L N 5.398 126.319 121.223 -0.503 0.000 2.013 241 L HA -0.220 4.120 4.340 0.000 0.000 0.212 241 L C 1.381 178.062 176.870 -0.314 0.000 1.073 241 L CA 1.847 56.284 54.840 -0.672 0.000 0.753 241 L CB -0.802 40.729 42.059 -0.880 0.000 0.890 241 L HN 0.382 nan 8.230 nan 0.000 0.432 242 N N -0.273 118.284 118.700 -0.237 0.000 2.272 242 N HA -0.216 4.524 4.740 0.000 0.000 0.185 242 N C 1.783 177.222 175.510 -0.118 0.000 1.014 242 N CA 1.306 54.263 53.050 -0.155 0.000 0.870 242 N CB -0.181 38.230 38.487 -0.127 0.000 0.975 242 N HN 0.620 nan 8.380 nan 0.000 0.433 243 E N 0.056 120.180 120.200 -0.127 0.000 2.076 243 E HA -0.081 4.269 4.350 0.000 0.000 0.190 243 E C 1.900 178.444 176.600 -0.093 0.000 0.979 243 E CA 0.444 56.783 56.400 -0.101 0.000 0.807 243 E CB -0.003 29.633 29.700 -0.107 0.000 0.761 243 E HN 0.265 nan 8.360 nan 0.000 0.454 244 M N 0.551 120.083 119.600 -0.113 0.000 2.117 244 M HA -0.168 4.313 4.480 0.000 0.000 0.262 244 M C 2.098 178.368 176.300 -0.049 0.000 1.065 244 M CA 1.268 56.519 55.300 -0.082 0.000 1.114 244 M CB 0.019 32.571 32.600 -0.080 0.000 1.361 244 M HN 0.200 nan 8.290 nan 0.000 0.408 245 L N 0.253 121.446 121.223 -0.049 0.000 2.017 245 L HA -0.151 4.189 4.340 0.000 0.000 0.208 245 L C -0.593 176.277 176.870 -0.001 0.000 1.073 245 L CA 1.236 56.072 54.840 -0.006 0.000 0.745 245 L CB -2.241 39.821 42.059 0.005 0.000 0.894 245 L HN 0.260 nan 8.230 nan 0.000 0.432 246 P HA -0.126 nan 4.420 nan 0.000 0.230 246 P C 0.882 178.169 177.300 -0.022 0.000 1.158 246 P CA 1.191 64.287 63.100 -0.008 0.000 0.769 246 P CB -0.033 31.662 31.700 -0.008 0.000 0.807 247 K N -1.118 119.266 120.400 -0.027 0.000 2.418 247 K HA 0.064 4.384 4.320 0.000 0.000 0.195 247 K C 0.478 177.056 176.600 -0.036 0.000 1.035 247 K CA 0.168 56.436 56.287 -0.032 0.000 1.003 247 K CB -0.148 32.334 32.500 -0.031 0.000 0.793 247 K HN 0.134 nan 8.250 nan 0.000 0.494 248 C N 2.513 121.792 119.300 -0.034 0.000 2.325 248 C HA 0.158 4.618 4.460 0.000 0.000 0.347 248 C C 1.341 176.292 174.990 -0.064 0.000 1.263 248 C CA -1.012 57.981 59.018 -0.041 0.000 1.806 248 C CB 0.438 28.162 27.740 -0.026 0.000 2.405 248 C HN 0.444 nan 8.230 nan 0.000 0.537 249 D N 1.288 121.641 120.400 -0.079 0.000 2.144 249 D HA -0.037 4.603 4.640 0.000 0.000 0.200 249 D C 0.477 176.714 176.300 -0.106 0.000 0.978 249 D CA 1.403 55.338 54.000 -0.107 0.000 0.833 249 D CB 0.249 40.976 40.800 -0.122 0.000 0.961 249 D HN 0.380 nan 8.370 nan 0.000 0.470 250 V N 1.726 121.586 119.914 -0.091 0.000 2.638 250 V HA 0.294 4.414 4.120 0.000 0.000 0.306 250 V C -0.312 175.730 176.094 -0.087 0.000 1.052 250 V CA -0.781 61.459 62.300 -0.101 0.000 0.885 250 V CB 3.064 34.821 31.823 -0.110 0.000 0.999 250 V HN -0.082 nan 8.190 nan 0.000 0.424 251 I N 4.514 125.021 120.570 -0.105 0.000 2.433 251 I HA 0.528 4.698 4.170 0.000 0.000 0.292 251 I C -0.513 175.514 176.117 -0.150 0.000 1.001 251 I CA -0.546 60.695 61.300 -0.098 0.000 1.119 251 I CB 2.111 40.057 38.000 -0.090 0.000 1.289 251 I HN 0.311 nan 8.210 nan 0.000 0.438 252 V N 6.497 126.341 119.914 -0.116 0.000 2.409 252 V HA 0.418 4.538 4.120 0.000 0.000 0.291 252 V C 0.147 176.175 176.094 -0.110 0.000 1.020 252 V CA -0.769 61.449 62.300 -0.138 0.000 0.848 252 V CB 2.157 33.916 31.823 -0.106 0.000 0.990 252 V HN 0.343 nan 8.190 nan 0.000 0.430 253 I N 4.530 125.005 120.570 -0.158 0.000 2.396 253 I HA 0.362 4.532 4.170 0.000 0.000 0.289 253 I C 0.486 176.572 176.117 -0.051 0.000 1.056 253 I CA 0.280 61.513 61.300 -0.111 0.000 1.365 253 I CB 0.650 38.547 38.000 -0.172 0.000 1.407 253 I HN 0.641 nan 8.210 nan 0.000 0.509 254 N N 6.397 125.098 118.700 0.002 0.000 2.547 254 N HA 0.305 5.045 4.740 0.000 0.000 0.285 254 N C -0.646 174.874 175.510 0.017 0.000 1.600 254 N CA -0.080 52.973 53.050 0.005 0.000 0.872 254 N CB 0.815 39.305 38.487 0.005 0.000 1.412 254 N HN 0.519 nan 8.380 nan 0.000 0.489 255 M N 0.280 119.893 119.600 0.021 0.000 2.724 255 M HA 0.569 5.049 4.480 0.000 0.000 0.310 255 M C -2.272 174.002 176.300 -0.044 0.000 1.217 255 M CA -1.710 53.588 55.300 -0.003 0.000 0.894 255 M CB 1.614 34.236 32.600 0.036 0.000 1.719 255 M HN -0.164 nan 8.290 nan 0.000 0.479 256 P HA 0.211 nan 4.420 nan 0.000 0.274 256 P C -1.207 176.025 177.300 -0.113 0.000 1.256 256 P CA -0.666 62.313 63.100 -0.201 0.000 0.795 256 P CB 0.405 31.706 31.700 -0.664 0.000 1.038 257 L N 1.666 122.886 121.223 -0.005 0.000 2.315 257 L HA 0.414 4.754 4.340 0.000 0.000 0.283 257 L C 0.144 177.075 176.870 0.102 0.000 1.089 257 L CA 0.689 55.572 54.840 0.071 0.000 0.833 257 L CB -0.718 41.417 42.059 0.127 0.000 1.170 257 L HN 0.609 nan 8.230 nan 0.000 0.442 258 T N -0.096 114.501 114.554 0.071 0.000 2.831 258 T HA 0.338 4.688 4.350 0.000 0.000 0.287 258 T C 0.694 175.452 174.700 0.097 0.000 1.070 258 T CA -0.132 62.036 62.100 0.113 0.000 1.010 258 T CB 0.936 69.829 68.868 0.041 0.000 1.264 258 T HN 0.646 nan 8.240 nan 0.000 0.532 259 E N 0.336 120.595 120.200 0.097 0.000 2.110 259 E HA -0.157 4.193 4.350 0.000 0.000 0.193 259 E C 1.736 178.368 176.600 0.052 0.000 0.988 259 E CA 1.172 57.613 56.400 0.068 0.000 0.804 259 E CB -0.064 29.672 29.700 0.060 0.000 0.745 259 E HN 0.636 nan 8.360 nan 0.000 0.458 260 K N -0.366 120.063 120.400 0.049 0.000 2.103 260 K HA -0.077 4.243 4.320 0.000 0.000 0.204 260 K C 2.293 178.916 176.600 0.038 0.000 1.052 260 K CA 1.673 57.982 56.287 0.037 0.000 0.945 260 K CB -0.056 32.465 32.500 0.035 0.000 0.722 260 K HN 0.253 nan 8.250 nan 0.000 0.443 261 T N -1.298 113.286 114.554 0.051 0.000 3.067 261 T HA -0.016 4.334 4.350 0.000 0.000 0.261 261 T C 0.905 175.660 174.700 0.091 0.000 1.110 261 T CA -0.169 61.975 62.100 0.072 0.000 1.113 261 T CB -0.039 68.876 68.868 0.079 0.000 0.917 261 T HN 0.018 nan 8.240 nan 0.000 0.499 262 R N 1.369 121.915 120.500 0.078 0.000 2.446 262 R HA 0.331 4.671 4.340 0.000 0.000 0.314 262 R C 1.345 177.691 176.300 0.076 0.000 1.003 262 R CA 0.925 57.074 56.100 0.081 0.000 1.018 262 R CB -0.611 29.729 30.300 0.067 0.000 0.945 262 R HN 0.493 nan 8.270 nan 0.000 0.419 263 G N 4.996 113.856 108.800 0.100 0.000 2.269 263 G HA2 -0.373 3.587 3.960 0.000 0.000 0.277 263 G HA3 -0.373 3.587 3.960 0.000 0.000 0.277 263 G C 0.763 175.714 174.900 0.085 0.000 1.008 263 G CA 0.881 46.042 45.100 0.101 0.000 0.774 263 G HN 0.834 nan 8.290 nan 0.000 0.511 264 M N -2.586 117.064 119.600 0.084 0.000 2.213 264 M HA 0.248 4.728 4.480 0.000 0.000 0.263 264 M C 1.025 177.257 176.300 -0.114 0.000 1.062 264 M CA 1.244 56.526 55.300 -0.029 0.000 1.105 264 M CB -0.129 32.423 32.600 -0.080 0.000 1.385 264 M HN 0.054 nan 8.290 nan 0.000 0.417 265 F N 3.723 123.698 119.950 0.042 0.000 2.567 265 F HA 0.254 4.781 4.527 0.000 0.000 0.352 265 F C 0.392 176.217 175.800 0.042 0.000 1.229 265 F CA -0.993 57.031 58.000 0.041 0.000 1.228 265 F CB -0.573 38.460 39.000 0.056 0.000 1.568 265 F HN 0.352 nan 8.300 nan 0.000 0.634 266 N N 0.903 119.653 118.700 0.084 0.000 2.643 266 N HA 0.227 4.967 4.740 0.000 0.000 0.305 266 N C 1.118 176.654 175.510 0.044 0.000 1.283 266 N CA -0.870 52.216 53.050 0.061 0.000 0.946 266 N CB 0.463 38.961 38.487 0.018 0.000 1.149 266 N HN 0.222 nan 8.380 nan 0.000 0.600 267 K N -0.227 120.187 120.400 0.023 0.000 2.059 267 K HA -0.278 4.042 4.320 0.000 0.000 0.212 267 K C 1.498 178.085 176.600 -0.021 0.000 1.050 267 K CA 1.935 58.223 56.287 0.002 0.000 0.927 267 K CB -0.166 32.329 32.500 -0.008 0.000 0.714 267 K HN 0.735 nan 8.250 nan 0.000 0.447 268 E N 0.152 120.334 120.200 -0.030 0.000 2.072 268 E HA -0.199 4.151 4.350 0.000 0.000 0.191 268 E C 2.116 178.684 176.600 -0.053 0.000 0.985 268 E CA 0.912 57.283 56.400 -0.047 0.000 0.801 268 E CB -0.017 29.654 29.700 -0.049 0.000 0.750 268 E HN 0.263 nan 8.360 nan 0.000 0.452 269 L N 0.866 122.052 121.223 -0.061 0.000 2.095 269 L HA -0.009 4.331 4.340 0.000 0.000 0.204 269 L C 2.159 179.034 176.870 0.007 0.000 1.080 269 L CA 1.190 55.971 54.840 -0.099 0.000 0.759 269 L CB -0.207 41.694 42.059 -0.263 0.000 0.914 269 L HN 0.223 nan 8.230 nan 0.000 0.439 270 I N -0.563 120.061 120.570 0.091 0.000 2.335 270 I HA -0.247 3.923 4.170 0.000 0.000 0.251 270 I C 2.335 178.511 176.117 0.098 0.000 1.129 270 I CA 1.276 62.678 61.300 0.170 0.000 1.402 270 I CB -1.007 37.090 38.000 0.162 0.000 1.069 270 I HN 0.426 nan 8.210 nan 0.000 0.424 271 G N 0.751 109.528 108.800 -0.039 0.000 2.448 271 G HA2 -0.215 3.745 3.960 0.000 0.000 0.219 271 G HA3 -0.215 3.745 3.960 0.000 0.000 0.219 271 G C 1.692 176.571 174.900 -0.034 0.000 1.127 271 G CA 0.410 45.404 45.100 -0.178 0.000 0.766 271 G HN 0.363 nan 8.290 nan 0.000 0.552 272 K N -0.448 119.969 120.400 0.029 0.000 2.365 272 K HA 0.213 4.533 4.320 0.000 0.000 0.197 272 K C 0.675 177.336 176.600 0.101 0.000 1.042 272 K CA -0.276 56.037 56.287 0.042 0.000 0.987 272 K CB 0.010 32.506 32.500 -0.008 0.000 0.779 272 K HN 0.262 nan 8.250 nan 0.000 0.484 273 L N 1.881 123.215 121.223 0.185 0.000 2.467 273 L HA 0.064 4.404 4.340 0.000 0.000 0.270 273 L C 0.598 177.534 176.870 0.110 0.000 1.205 273 L CA -0.334 54.599 54.840 0.155 0.000 0.828 273 L CB 0.204 42.363 42.059 0.166 0.000 1.101 273 L HN 0.054 nan 8.230 nan 0.000 0.479 274 K N 2.595 122.982 120.400 -0.023 0.000 2.489 274 K HA -0.036 4.284 4.320 0.000 0.000 0.278 274 K C 0.077 176.485 176.600 -0.319 0.000 1.000 274 K CA -0.144 56.081 56.287 -0.104 0.000 1.012 274 K CB 0.466 32.909 32.500 -0.096 0.000 0.903 274 K HN 0.424 nan 8.250 nan 0.000 0.485 275 K N 2.629 122.827 120.400 -0.337 0.000 2.484 275 K HA -0.066 4.254 4.320 0.000 0.000 0.280 275 K C 0.546 176.963 176.600 -0.305 0.000 1.013 275 K CA 1.249 57.252 56.287 -0.474 0.000 1.029 275 K CB -0.037 32.367 32.500 -0.160 0.000 0.902 275 K HN 0.847 nan 8.250 nan 0.000 0.481 276 G N 2.294 110.914 108.800 -0.299 0.000 2.159 276 G HA2 -0.271 3.689 3.960 0.000 0.000 0.256 276 G HA3 -0.271 3.689 3.960 0.000 0.000 0.256 276 G C 0.099 174.901 174.900 -0.164 0.000 0.977 276 G CA 0.087 45.083 45.100 -0.174 0.000 0.652 276 G HN 0.683 nan 8.290 nan 0.000 0.531 277 V N 1.116 120.915 119.914 -0.191 0.000 2.814 277 V HA 0.353 4.473 4.120 0.000 0.000 0.307 277 V C 0.901 176.926 176.094 -0.114 0.000 1.089 277 V CA 0.433 62.650 62.300 -0.139 0.000 1.212 277 V CB 0.558 32.314 31.823 -0.111 0.000 0.912 277 V HN 0.372 nan 8.190 nan 0.000 0.497 278 L N 7.749 128.902 121.223 -0.117 0.000 2.282 278 L HA 0.558 4.898 4.340 0.000 0.000 0.288 278 L C -0.220 176.557 176.870 -0.156 0.000 1.033 278 L CA -0.314 54.451 54.840 -0.124 0.000 0.807 278 L CB 1.308 43.294 42.059 -0.122 0.000 1.209 278 L HN 0.493 nan 8.230 nan 0.000 0.423 279 I N 3.683 124.136 120.570 -0.196 0.000 2.406 279 I HA 0.416 4.586 4.170 0.000 0.000 0.290 279 I C -0.563 175.264 176.117 -0.484 0.000 0.999 279 I CA -0.789 60.334 61.300 -0.295 0.000 1.124 279 I CB 2.291 40.152 38.000 -0.232 0.000 1.289 279 I HN 0.225 nan 8.210 nan 0.000 0.441 280 V N 5.322 124.981 119.914 -0.424 0.000 2.448 280 V HA 0.407 4.527 4.120 0.000 0.000 0.295 280 V C -0.414 175.415 176.094 -0.442 0.000 1.025 280 V CA -0.529 61.503 62.300 -0.447 0.000 0.859 280 V CB 1.761 33.410 31.823 -0.290 0.000 0.988 280 V HN 0.711 nan 8.190 nan 0.000 0.431 281 N N 3.679 122.066 118.700 -0.522 0.000 2.648 281 N HA 0.326 5.066 4.740 0.000 0.000 0.261 281 N C -0.240 175.118 175.510 -0.254 0.000 1.138 281 N CA -0.298 52.535 53.050 -0.362 0.000 0.804 281 N CB 0.846 39.126 38.487 -0.346 0.000 1.237 281 N HN 0.481 nan 8.380 nan 0.000 0.532 282 N N 1.043 119.641 118.700 -0.170 0.000 2.251 282 N HA 0.282 5.022 4.740 0.000 0.000 0.217 282 N C 0.870 176.344 175.510 -0.061 0.000 1.124 282 N CA 0.046 53.033 53.050 -0.104 0.000 0.843 282 N CB 0.866 39.316 38.487 -0.062 0.000 1.024 282 N HN 0.572 nan 8.380 nan 0.000 0.501 283 A N 0.423 123.208 122.820 -0.059 0.000 1.991 283 A HA 0.300 4.620 4.320 0.000 0.000 0.217 283 A C 0.564 178.143 177.584 -0.010 0.000 1.487 283 A CA 0.994 53.019 52.037 -0.019 0.000 0.603 283 A CB 0.354 19.348 19.000 -0.011 0.000 1.112 283 A HN 0.033 nan 8.150 nan 0.000 0.492 284 R N -2.247 118.264 120.500 0.018 0.000 2.584 284 R HA 0.373 4.713 4.340 0.000 0.000 0.276 284 R C 0.943 177.308 176.300 0.109 0.000 1.046 284 R CA 0.031 56.163 56.100 0.052 0.000 0.906 284 R CB 0.920 31.271 30.300 0.085 0.000 1.215 284 R HN 0.459 nan 8.270 nan 0.000 0.449 285 G N 1.317 110.200 108.800 0.138 0.000 2.491 285 G HA2 -0.318 3.642 3.960 0.000 0.000 0.218 285 G HA3 -0.318 3.642 3.960 0.000 0.000 0.218 285 G C 1.035 176.070 174.900 0.225 0.000 1.180 285 G CA 1.234 46.477 45.100 0.238 0.000 0.774 285 G HN 0.616 nan 8.290 nan 0.000 0.562 286 A N 0.175 123.078 122.820 0.139 0.000 2.216 286 A HA 0.225 4.545 4.320 0.000 0.000 0.214 286 A C 2.223 179.896 177.584 0.149 0.000 1.160 286 A CA 0.604 52.711 52.037 0.117 0.000 0.725 286 A CB -0.340 18.710 19.000 0.084 0.000 0.784 286 A HN 0.436 nan 8.150 nan 0.000 0.472 287 I N -0.327 120.346 120.570 0.172 0.000 2.454 287 I HA -0.150 4.021 4.170 0.000 0.000 0.254 287 I C 0.399 176.682 176.117 0.277 0.000 1.156 287 I CA 0.491 61.914 61.300 0.204 0.000 1.433 287 I CB -0.230 37.882 38.000 0.186 0.000 1.082 287 I HN 0.271 nan 8.210 nan 0.000 0.432 288 M N 0.694 120.462 119.600 0.280 0.000 2.264 288 M HA 0.268 4.748 4.480 0.000 0.000 0.352 288 M C -0.003 176.458 176.300 0.267 0.000 1.173 288 M CA -0.335 55.152 55.300 0.311 0.000 1.075 288 M CB 0.688 33.498 32.600 0.351 0.000 1.621 288 M HN -0.028 nan 8.290 nan 0.000 0.457 289 E N 2.131 122.461 120.200 0.216 0.000 2.299 289 E HA 0.030 4.380 4.350 0.000 0.000 0.272 289 E C 1.058 177.778 176.600 0.200 0.000 1.043 289 E CA -0.034 56.457 56.400 0.151 0.000 0.895 289 E CB 1.278 31.040 29.700 0.104 0.000 1.011 289 E HN 0.490 nan 8.360 nan 0.000 0.432 290 R N 3.041 123.613 120.500 0.121 0.000 2.094 290 R HA -0.274 4.066 4.340 0.000 0.000 0.239 290 R C 1.874 178.303 176.300 0.215 0.000 1.137 290 R CA 2.002 58.162 56.100 0.100 0.000 0.943 290 R CB 0.009 30.154 30.300 -0.259 0.000 0.850 290 R HN 0.447 nan 8.270 nan 0.000 0.433 291 Q N 0.107 119.960 119.800 0.088 0.000 2.230 291 Q HA 0.024 4.364 4.340 0.000 0.000 0.202 291 Q C 1.689 177.745 176.000 0.093 0.000 0.963 291 Q CA 1.716 57.568 55.803 0.082 0.000 0.866 291 Q CB -0.153 28.603 28.738 0.030 0.000 0.931 291 Q HN 0.463 nan 8.270 nan 0.000 0.452 292 A N -0.747 122.130 122.820 0.096 0.000 2.015 292 A HA -0.074 4.246 4.320 0.000 0.000 0.219 292 A C 2.133 179.760 177.584 0.071 0.000 1.163 292 A CA 1.427 53.511 52.037 0.078 0.000 0.646 292 A CB -0.466 18.581 19.000 0.079 0.000 0.806 292 A HN 0.255 nan 8.150 nan 0.000 0.448 293 V N -0.540 119.427 119.914 0.089 0.000 2.379 293 V HA -0.175 3.945 4.120 0.000 0.000 0.245 293 V C 2.551 178.622 176.094 -0.039 0.000 1.044 293 V CA 1.715 63.985 62.300 -0.050 0.000 1.036 293 V CB -0.577 31.053 31.823 -0.322 0.000 0.664 293 V HN 0.369 nan 8.190 nan 0.000 0.453 294 V N 0.457 120.423 119.914 0.087 0.000 2.255 294 V HA -0.278 3.842 4.120 0.000 0.000 0.247 294 V C 2.316 178.440 176.094 0.051 0.000 1.051 294 V CA 2.307 64.659 62.300 0.086 0.000 1.018 294 V CB -0.767 31.140 31.823 0.140 0.000 0.641 294 V HN 0.540 nan 8.190 nan 0.000 0.445 295 D N 0.652 121.083 120.400 0.050 0.000 2.104 295 D HA -0.135 4.506 4.640 0.000 0.000 0.194 295 D C 2.153 178.475 176.300 0.037 0.000 0.994 295 D CA 1.817 55.840 54.000 0.039 0.000 0.830 295 D CB -0.403 40.415 40.800 0.030 0.000 0.959 295 D HN 0.469 nan 8.370 nan 0.000 0.452 296 A N 0.383 123.225 122.820 0.037 0.000 2.066 296 A HA -0.025 4.295 4.320 0.000 0.000 0.218 296 A C 2.427 180.048 177.584 0.062 0.000 1.157 296 A CA 0.545 52.621 52.037 0.064 0.000 0.670 296 A CB -0.332 18.721 19.000 0.089 0.000 0.804 296 A HN 0.128 nan 8.150 nan 0.000 0.453 297 V N -0.022 119.903 119.914 0.019 0.000 2.379 297 V HA -0.216 3.904 4.120 0.000 0.000 0.245 297 V C 2.346 178.458 176.094 0.030 0.000 1.044 297 V CA 2.145 64.450 62.300 0.008 0.000 1.036 297 V CB -0.620 31.180 31.823 -0.037 0.000 0.664 297 V HN 0.627 nan 8.190 nan 0.000 0.453 298 E N 0.487 120.710 120.200 0.037 0.000 2.106 298 E HA -0.168 4.182 4.350 0.000 0.000 0.192 298 E C 2.328 178.955 176.600 0.046 0.000 0.984 298 E CA 1.487 57.914 56.400 0.044 0.000 0.806 298 E CB -0.182 29.546 29.700 0.046 0.000 0.750 298 E HN 0.717 nan 8.360 nan 0.000 0.458 299 S N -0.801 114.930 115.700 0.051 0.000 2.453 299 S HA 0.011 4.481 4.470 0.000 0.000 0.231 299 S C 1.745 176.386 174.600 0.068 0.000 1.005 299 S CA 0.841 59.076 58.200 0.058 0.000 0.949 299 S CB 0.211 63.449 63.200 0.062 0.000 0.774 299 S HN 0.389 nan 8.310 nan 0.000 0.510 300 G N 0.271 109.111 108.800 0.067 0.000 2.175 300 G HA2 -0.332 3.628 3.960 0.000 0.000 0.244 300 G HA3 -0.332 3.628 3.960 0.000 0.000 0.244 300 G C 0.475 175.405 174.900 0.050 0.000 0.982 300 G CA 0.672 45.803 45.100 0.051 0.000 0.641 300 G HN 0.679 nan 8.290 nan 0.000 0.527 301 H N 0.202 119.275 119.070 0.005 0.000 2.389 301 H HA 0.265 4.821 4.556 0.000 0.000 0.299 301 H C 1.463 176.788 175.328 -0.005 0.000 1.081 301 H CA 1.545 57.594 56.048 0.002 0.000 1.345 301 H CB 0.007 29.772 29.762 0.005 0.000 1.393 301 H HN 0.469 nan 8.280 nan 0.000 0.520 302 I N 1.026 121.622 120.570 0.044 0.000 2.312 302 I HA 0.099 4.269 4.170 0.000 0.000 0.291 302 I C 1.496 177.595 176.117 -0.030 0.000 1.031 302 I CA 0.080 61.370 61.300 -0.016 0.000 1.293 302 I CB 1.775 39.782 38.000 0.012 0.000 1.403 302 I HN 0.343 nan 8.210 nan 0.000 0.484 303 G N 4.676 113.440 108.800 -0.061 0.000 2.484 303 G HA2 0.283 4.243 3.960 0.000 0.000 0.218 303 G HA3 0.283 4.243 3.960 0.000 0.000 0.218 303 G C 0.630 175.509 174.900 -0.036 0.000 1.130 303 G CA 0.560 45.632 45.100 -0.048 0.000 0.784 303 G HN 0.797 nan 8.290 nan 0.000 0.543 304 G N -1.860 106.916 108.800 -0.040 0.000 2.596 304 G HA2 0.429 4.389 3.960 0.000 0.000 0.296 304 G HA3 0.429 4.389 3.960 0.000 0.000 0.296 304 G C -2.314 172.564 174.900 -0.036 0.000 1.513 304 G CA -0.723 44.356 45.100 -0.034 0.000 0.851 304 G HN 0.213 nan 8.290 nan 0.000 0.548 305 Y N 1.001 121.183 120.300 -0.196 0.000 2.421 305 Y HA 0.776 5.326 4.550 0.000 0.000 0.339 305 Y C -0.484 175.249 175.900 -0.278 0.000 0.996 305 Y CA -0.780 57.148 58.100 -0.286 0.000 1.046 305 Y CB 2.529 40.737 38.460 -0.420 0.000 1.226 305 Y HN 0.834 nan 8.280 nan 0.000 0.445 306 S N 3.911 119.209 115.700 -0.670 0.000 2.575 306 S HA 0.915 5.385 4.470 0.000 0.000 0.278 306 S C -0.892 173.359 174.600 -0.581 0.000 1.139 306 S CA 0.228 58.161 58.200 -0.445 0.000 0.954 306 S CB 1.178 64.217 63.200 -0.268 0.000 1.054 306 S HN 1.419 nan 8.310 nan 0.000 0.483 307 G N 2.111 110.676 108.800 -0.392 0.000 2.506 307 G HA2 0.428 4.388 3.960 0.000 0.000 0.292 307 G HA3 0.428 4.388 3.960 0.000 0.000 0.292 307 G C -0.940 173.856 174.900 -0.173 0.000 1.425 307 G CA -0.233 44.674 45.100 -0.322 0.000 0.788 307 G HN 0.628 nan 8.290 nan 0.000 0.490 308 D N -1.601 118.745 120.400 -0.090 0.000 2.398 308 D HA 0.117 4.757 4.640 0.000 0.000 0.210 308 D C 1.015 177.380 176.300 0.108 0.000 1.094 308 D CA 0.479 54.530 54.000 0.085 0.000 0.839 308 D CB 0.474 41.366 40.800 0.154 0.000 0.963 308 D HN 0.754 nan 8.370 nan 0.000 0.506 309 V N -2.585 117.259 119.914 -0.117 0.000 2.581 309 V HA 0.846 4.966 4.120 0.000 0.000 0.303 309 V C -1.314 174.749 176.094 -0.051 0.000 1.041 309 V CA -0.912 61.348 62.300 -0.067 0.000 0.907 309 V CB 1.308 33.018 31.823 -0.187 0.000 0.994 309 V HN 0.017 nan 8.190 nan 0.000 0.442 310 W N 0.786 122.094 121.300 0.013 0.000 3.029 310 W HA 0.730 5.390 4.660 0.000 0.000 0.339 310 W C -1.081 175.405 176.519 -0.054 0.000 1.198 310 W CA -0.509 56.801 57.345 -0.059 0.000 1.148 310 W CB 1.437 30.787 29.460 -0.183 0.000 1.451 310 W HN 0.680 nan 8.180 nan 0.000 0.564 311 D N 1.899 122.374 120.400 0.125 0.000 2.549 311 D HA 0.451 5.091 4.640 0.000 0.000 0.251 311 D C -2.333 174.052 176.300 0.141 0.000 1.153 311 D CA -1.956 52.106 54.000 0.104 0.000 0.861 311 D CB 2.050 42.856 40.800 0.010 0.000 1.207 311 D HN -0.060 nan 8.370 nan 0.000 0.543 312 P HA 0.332 nan 4.420 nan 0.000 0.297 312 P C -0.988 176.434 177.300 0.204 0.000 1.307 312 P CA -0.554 62.638 63.100 0.153 0.000 0.773 312 P CB 1.306 33.050 31.700 0.073 0.000 1.265 313 Q N -0.757 119.201 119.800 0.264 0.000 2.347 313 Q HA 0.438 4.778 4.340 0.000 0.000 0.271 313 Q C -2.495 173.545 176.000 0.065 0.000 1.064 313 Q CA -2.096 53.783 55.803 0.126 0.000 0.800 313 Q CB 1.628 30.453 28.738 0.145 0.000 1.304 313 Q HN 0.282 nan 8.270 nan 0.000 0.438 314 P HA -0.071 nan 4.420 nan 0.000 0.265 314 P C -1.092 176.165 177.300 -0.071 0.000 1.187 314 P CA 0.279 63.368 63.100 -0.018 0.000 0.766 314 P CB 0.438 32.151 31.700 0.023 0.000 0.820 315 A N 5.299 127.961 122.820 -0.263 0.000 2.454 315 A HA 0.393 4.713 4.320 0.000 0.000 0.260 315 A C -1.939 175.548 177.584 -0.162 0.000 1.106 315 A CA -1.032 50.831 52.037 -0.291 0.000 0.780 315 A CB -1.057 17.394 19.000 -0.916 0.000 1.044 315 A HN 0.404 nan 8.150 nan 0.000 0.498 316 P HA 0.093 nan 4.420 nan 0.000 0.270 316 P C 0.848 178.170 177.300 0.037 0.000 1.223 316 P CA -0.328 62.785 63.100 0.021 0.000 0.785 316 P CB 0.587 32.318 31.700 0.051 0.000 0.923 317 K N 1.762 122.192 120.400 0.050 0.000 2.127 317 K HA -0.226 4.094 4.320 0.000 0.000 0.208 317 K C 0.928 177.661 176.600 0.222 0.000 1.047 317 K CA 2.086 58.436 56.287 0.104 0.000 0.927 317 K CB -0.241 32.314 32.500 0.091 0.000 0.716 317 K HN 0.544 nan 8.250 nan 0.000 0.450 318 D N -1.170 119.344 120.400 0.190 0.000 2.328 318 D HA -0.098 4.542 4.640 0.000 0.000 0.221 318 D C 0.046 176.507 176.300 0.268 0.000 1.072 318 D CA -0.196 53.960 54.000 0.259 0.000 0.850 318 D CB -0.559 40.314 40.800 0.122 0.000 0.922 318 D HN 0.172 nan 8.370 nan 0.000 0.516 319 H N 2.409 121.564 119.070 0.142 0.000 3.192 319 H HA -0.026 4.530 4.556 0.000 0.000 0.295 319 H C -1.290 174.160 175.328 0.204 0.000 0.943 319 H CA -0.473 55.649 56.048 0.123 0.000 1.416 319 H CB 1.281 31.114 29.762 0.119 0.000 1.434 319 H HN 0.036 nan 8.280 nan 0.000 0.565 320 P HA -0.138 nan 4.420 nan 0.000 0.223 320 P C 1.268 178.845 177.300 0.462 0.000 1.151 320 P CA 0.796 64.077 63.100 0.301 0.000 0.787 320 P CB -0.010 31.773 31.700 0.138 0.000 0.788 321 W N 1.358 122.890 121.300 0.386 0.000 2.421 321 W HA 0.022 4.682 4.660 0.000 0.000 0.270 321 W C 2.295 178.872 176.519 0.098 0.000 1.233 321 W CA 0.524 57.965 57.345 0.159 0.000 1.226 321 W CB -1.272 28.171 29.460 -0.030 0.000 1.121 321 W HN 0.057 nan 8.180 nan 0.000 0.579 322 R N -1.463 119.213 120.500 0.294 0.000 2.189 322 R HA -0.119 4.221 4.340 0.000 0.000 0.223 322 R C 1.036 177.120 176.300 -0.360 0.000 1.092 322 R CA 1.275 57.284 56.100 -0.152 0.000 0.989 322 R CB -0.441 29.427 30.300 -0.720 0.000 0.876 322 R HN 0.279 nan 8.270 nan 0.000 0.457 323 Y N -0.328 120.115 120.300 0.240 0.000 2.471 323 Y HA 0.233 4.783 4.550 0.000 0.000 0.249 323 Y C 0.805 176.781 175.900 0.127 0.000 1.116 323 Y CA -0.971 57.225 58.100 0.159 0.000 1.240 323 Y CB 0.342 38.884 38.460 0.136 0.000 1.251 323 Y HN -0.047 nan 8.280 nan 0.000 0.527 324 M N 1.054 120.785 119.600 0.218 0.000 2.245 324 M HA 0.374 4.854 4.480 0.000 0.000 0.330 324 M C -2.689 173.672 176.300 0.101 0.000 1.098 324 M CA -1.716 53.669 55.300 0.142 0.000 1.172 324 M CB -0.100 32.555 32.600 0.092 0.000 1.467 324 M HN -0.226 nan 8.290 nan 0.000 0.454 325 P HA 0.121 nan 4.420 nan 0.000 0.268 325 P C -0.603 176.723 177.300 0.044 0.000 1.205 325 P CA 0.283 63.422 63.100 0.065 0.000 0.771 325 P CB 0.347 32.081 31.700 0.057 0.000 0.858 326 N N -1.401 117.326 118.700 0.045 0.000 2.863 326 N HA -0.191 4.549 4.740 0.000 0.000 0.245 326 N C -0.029 175.493 175.510 0.021 0.000 1.001 326 N CA 1.011 54.078 53.050 0.029 0.000 0.901 326 N CB -1.635 36.862 38.487 0.016 0.000 1.124 326 N HN 0.649 nan 8.380 nan 0.000 0.582 327 Q N 0.344 120.161 119.800 0.028 0.000 2.315 327 Q HA 0.476 4.816 4.340 0.000 0.000 0.289 327 Q C 0.173 176.190 176.000 0.028 0.000 1.044 327 Q CA 0.809 56.624 55.803 0.020 0.000 0.920 327 Q CB 0.705 29.458 28.738 0.026 0.000 1.214 327 Q HN 0.295 nan 8.270 nan 0.000 0.392 328 A N 5.010 127.830 122.820 0.001 0.000 3.253 328 A HA 0.399 4.719 4.320 0.000 0.000 0.290 328 A C -0.694 176.881 177.584 -0.015 0.000 0.950 328 A CA -0.803 51.238 52.037 0.007 0.000 0.986 328 A CB 0.155 19.151 19.000 -0.006 0.000 1.104 328 A HN 0.683 nan 8.150 nan 0.000 0.481 329 M N 1.360 120.977 119.600 0.027 0.000 2.288 329 M HA 0.442 4.922 4.480 0.000 0.000 0.334 329 M C 0.673 177.069 176.300 0.161 0.000 1.150 329 M CA 0.260 55.593 55.300 0.054 0.000 1.118 329 M CB 0.922 33.573 32.600 0.086 0.000 1.501 329 M HN 0.653 nan 8.290 nan 0.000 0.462 330 T N -0.562 114.124 114.554 0.220 0.000 2.887 330 T HA 0.780 5.130 4.350 0.000 0.000 0.292 330 T C -2.821 172.145 174.700 0.444 0.000 1.087 330 T CA -1.837 60.410 62.100 0.246 0.000 1.009 330 T CB 1.770 70.713 68.868 0.126 0.000 1.203 330 T HN 0.268 nan 8.240 nan 0.000 0.518 331 P HA 0.183 nan 4.420 nan 0.000 0.275 331 P C -0.579 176.923 177.300 0.337 0.000 1.270 331 P CA -0.466 62.771 63.100 0.227 0.000 0.791 331 P CB 0.040 31.742 31.700 0.003 0.000 1.089 332 H N 0.042 119.244 119.070 0.220 0.000 3.232 332 H HA 0.134 4.690 4.556 0.000 0.000 0.254 332 H C 0.372 175.819 175.328 0.199 0.000 1.213 332 H CA 0.061 56.275 56.048 0.276 0.000 1.503 332 H CB -0.086 29.874 29.762 0.329 0.000 1.563 332 H HN 0.354 nan 8.280 nan 0.000 0.490 333 T N -1.001 113.738 114.554 0.309 0.000 2.969 333 T HA -0.070 4.280 4.350 0.000 0.000 0.258 333 T C 2.074 176.793 174.700 0.032 0.000 0.962 333 T CA 0.241 62.365 62.100 0.040 0.000 0.903 333 T CB -0.107 68.751 68.868 -0.017 0.000 1.177 333 T HN 0.478 nan 8.240 nan 0.000 0.511 334 S N 1.914 117.716 115.700 0.170 0.000 2.382 334 S HA 0.094 4.564 4.470 0.000 0.000 0.228 334 S C 2.220 176.889 174.600 0.115 0.000 1.027 334 S CA 1.141 59.406 58.200 0.109 0.000 0.991 334 S CB -1.276 61.988 63.200 0.107 0.000 0.823 334 S HN 0.629 nan 8.310 nan 0.000 0.469 335 G N -0.355 108.598 108.800 0.254 0.000 3.026 335 G HA2 0.193 4.153 3.960 0.000 0.000 0.208 335 G HA3 0.193 4.153 3.960 0.000 0.000 0.208 335 G C 0.764 175.691 174.900 0.045 0.000 1.169 335 G CA 0.669 45.949 45.100 0.300 0.000 0.788 335 G HN 0.541 nan 8.290 nan 0.000 0.533 336 T N 1.113 115.461 114.554 -0.342 0.000 3.415 336 T HA 0.276 4.626 4.350 0.000 0.000 0.282 336 T C 1.062 175.623 174.700 -0.232 0.000 1.007 336 T CA 0.139 61.967 62.100 -0.453 0.000 0.958 336 T CB -0.590 67.594 68.868 -1.139 0.000 1.171 336 T HN 0.318 nan 8.240 nan 0.000 0.500 337 T N 0.060 114.524 114.554 -0.151 0.000 2.795 337 T HA 0.187 4.537 4.350 0.000 0.000 0.314 337 T C 1.889 176.488 174.700 -0.169 0.000 1.069 337 T CA -0.785 61.225 62.100 -0.149 0.000 1.071 337 T CB 0.411 69.217 68.868 -0.104 0.000 0.988 337 T HN 0.038 nan 8.240 nan 0.000 0.543 338 I N 1.134 121.589 120.570 -0.192 0.000 2.194 338 I HA -0.177 3.993 4.170 0.000 0.000 0.246 338 I C 2.139 178.159 176.117 -0.162 0.000 1.093 338 I CA 1.587 62.773 61.300 -0.189 0.000 1.355 338 I CB -1.327 36.561 38.000 -0.187 0.000 1.046 338 I HN 0.715 nan 8.210 nan 0.000 0.413 339 D N 1.001 121.323 120.400 -0.130 0.000 2.144 339 D HA -0.081 4.559 4.640 0.000 0.000 0.200 339 D C 2.242 178.469 176.300 -0.121 0.000 0.978 339 D CA 1.420 55.354 54.000 -0.110 0.000 0.833 339 D CB 0.059 40.812 40.800 -0.078 0.000 0.961 339 D HN 0.346 nan 8.370 nan 0.000 0.470 340 A N 1.034 123.786 122.820 -0.113 0.000 1.929 340 A HA -0.190 4.130 4.320 0.000 0.000 0.216 340 A C 2.167 179.555 177.584 -0.328 0.000 1.176 340 A CA 1.062 53.051 52.037 -0.079 0.000 0.628 340 A CB -0.487 18.541 19.000 0.047 0.000 0.816 340 A HN 0.160 nan 8.150 nan 0.000 0.444 341 Q N -0.340 119.170 119.800 -0.483 0.000 2.084 341 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 341 Q C 2.061 177.664 176.000 -0.661 0.000 0.978 341 Q CA 1.354 56.623 55.803 -0.890 0.000 0.844 341 Q CB -0.341 28.128 28.738 -0.448 0.000 0.898 341 Q HN 0.635 nan 8.270 nan 0.000 0.426 342 L N 0.321 121.334 121.223 -0.350 0.000 2.043 342 L HA -0.250 4.090 4.340 0.000 0.000 0.212 342 L C 2.495 179.238 176.870 -0.212 0.000 1.075 342 L CA 1.558 56.258 54.840 -0.234 0.000 0.752 342 L CB -0.327 41.641 42.059 -0.153 0.000 0.891 342 L HN 0.265 nan 8.230 nan 0.000 0.432 343 R N -0.936 119.450 120.500 -0.190 0.000 2.093 343 R HA -0.158 4.182 4.340 0.000 0.000 0.224 343 R C 2.307 178.588 176.300 -0.032 0.000 1.101 343 R CA 1.504 57.549 56.100 -0.092 0.000 0.979 343 R CB -0.403 29.874 30.300 -0.038 0.000 0.877 343 R HN 0.479 nan 8.270 nan 0.000 0.441 344 Y N -0.638 119.652 120.300 -0.017 0.000 2.395 344 Y HA 0.256 4.806 4.550 0.000 0.000 0.293 344 Y C 2.134 178.011 175.900 -0.039 0.000 1.123 344 Y CA -0.006 58.089 58.100 -0.009 0.000 1.227 344 Y CB -0.719 37.771 38.460 0.051 0.000 1.012 344 Y HN -0.087 nan 8.280 nan 0.000 0.552 345 A N 1.897 124.681 122.820 -0.061 0.000 1.845 345 A HA -0.065 4.255 4.320 0.000 0.000 0.215 345 A C 2.585 180.121 177.584 -0.080 0.000 1.195 345 A CA 2.449 54.449 52.037 -0.062 0.000 0.616 345 A CB -1.516 17.381 19.000 -0.172 0.000 0.832 345 A HN 0.644 nan 8.150 nan 0.000 0.443 346 A N -0.589 122.165 122.820 -0.110 0.000 1.883 346 A HA 0.041 4.361 4.320 0.000 0.000 0.217 346 A C 2.455 179.970 177.584 -0.115 0.000 1.186 346 A CA 2.201 54.162 52.037 -0.127 0.000 0.624 346 A CB -1.528 17.403 19.000 -0.116 0.000 0.822 346 A HN 0.855 nan 8.150 nan 0.000 0.444 347 G N -1.381 107.376 108.800 -0.072 0.000 2.422 347 G HA2 -0.140 3.820 3.960 0.000 0.000 0.218 347 G HA3 -0.140 3.820 3.960 0.000 0.000 0.218 347 G C 1.549 176.375 174.900 -0.123 0.000 1.146 347 G CA 1.662 46.711 45.100 -0.085 0.000 0.769 347 G HN 0.452 nan 8.290 nan 0.000 0.547 348 T N 0.386 114.899 114.554 -0.068 0.000 2.708 348 T HA -0.086 4.264 4.350 0.000 0.000 0.266 348 T C 2.209 176.836 174.700 -0.123 0.000 1.037 348 T CA 1.473 63.526 62.100 -0.077 0.000 1.146 348 T CB -0.173 68.711 68.868 0.027 0.000 0.865 348 T HN 0.366 nan 8.240 nan 0.000 0.435 349 K N 0.857 121.168 120.400 -0.148 0.000 2.044 349 K HA -0.243 4.077 4.320 0.000 0.000 0.210 349 K C 2.107 178.561 176.600 -0.244 0.000 1.049 349 K CA 2.188 58.315 56.287 -0.267 0.000 0.927 349 K CB -0.294 31.950 32.500 -0.427 0.000 0.713 349 K HN 0.306 nan 8.250 nan 0.000 0.443 350 D N -0.377 119.899 120.400 -0.207 0.000 2.178 350 D HA -0.116 4.524 4.640 0.000 0.000 0.202 350 D C 1.906 178.112 176.300 -0.156 0.000 0.974 350 D CA 1.082 54.989 54.000 -0.155 0.000 0.841 350 D CB 0.156 40.875 40.800 -0.135 0.000 0.953 350 D HN 0.249 nan 8.370 nan 0.000 0.478 351 M N -0.496 118.932 119.600 -0.287 0.000 2.349 351 M HA -0.003 4.477 4.480 0.000 0.000 0.266 351 M C 1.905 178.070 176.300 -0.225 0.000 1.076 351 M CA 0.569 55.543 55.300 -0.543 0.000 1.126 351 M CB 0.085 32.078 32.600 -1.013 0.000 1.392 351 M HN 0.154 nan 8.290 nan 0.000 0.440 352 L N -0.190 120.952 121.223 -0.133 0.000 2.056 352 L HA -0.192 4.148 4.340 0.000 0.000 0.207 352 L C 2.335 179.180 176.870 -0.041 0.000 1.078 352 L CA 1.299 56.069 54.840 -0.117 0.000 0.749 352 L CB -0.522 41.562 42.059 0.042 0.000 0.901 352 L HN 0.307 nan 8.230 nan 0.000 0.433 353 E N -0.054 120.292 120.200 0.244 0.000 2.051 353 E HA -0.230 4.120 4.350 0.000 0.000 0.192 353 E C 2.355 179.113 176.600 0.263 0.000 0.991 353 E CA 1.153 57.785 56.400 0.386 0.000 0.799 353 E CB -0.050 29.836 29.700 0.310 0.000 0.748 353 E HN 0.435 nan 8.360 nan 0.000 0.449 354 R N 0.001 120.629 120.500 0.214 0.000 2.083 354 R HA -0.194 4.146 4.340 0.000 0.000 0.237 354 R C 2.448 178.914 176.300 0.277 0.000 1.137 354 R CA 1.640 57.894 56.100 0.257 0.000 0.951 354 R CB -0.678 29.828 30.300 0.343 0.000 0.851 354 R HN 0.282 nan 8.270 nan 0.000 0.434 355 Y N 1.154 121.573 120.300 0.198 0.000 2.081 355 Y HA -0.272 4.278 4.550 0.000 0.000 0.280 355 Y C 1.907 177.844 175.900 0.061 0.000 1.163 355 Y CA 1.614 59.761 58.100 0.077 0.000 1.135 355 Y CB -0.733 37.723 38.460 -0.006 0.000 0.970 355 Y HN -0.035 nan 8.280 nan 0.000 0.498 356 F N 0.248 120.151 119.950 -0.078 0.000 2.250 356 F HA -0.190 4.337 4.527 0.000 0.000 0.301 356 F C 2.246 177.986 175.800 -0.101 0.000 1.077 356 F CA 1.316 59.207 58.000 -0.182 0.000 1.348 356 F CB -0.198 38.795 39.000 -0.012 0.000 1.040 356 F HN 0.010 nan 8.300 nan 0.000 0.509 357 K N -0.199 120.300 120.400 0.165 0.000 2.404 357 K HA 0.146 4.466 4.320 0.000 0.000 0.194 357 K C 1.320 177.952 176.600 0.052 0.000 1.023 357 K CA 0.534 56.884 56.287 0.104 0.000 1.094 357 K CB 0.254 32.831 32.500 0.129 0.000 0.841 357 K HN 0.279 nan 8.250 nan 0.000 0.523 358 G N 2.445 111.257 108.800 0.019 0.000 2.168 358 G HA2 -0.303 3.657 3.960 0.000 0.000 0.263 358 G HA3 -0.303 3.657 3.960 0.000 0.000 0.263 358 G C -0.243 174.675 174.900 0.031 0.000 0.977 358 G CA 0.711 45.813 45.100 0.004 0.000 0.659 358 G HN 0.534 nan 8.290 nan 0.000 0.533 359 E N 0.701 120.944 120.200 0.072 0.000 2.283 359 E HA 0.531 4.881 4.350 0.000 0.000 0.271 359 E C -0.939 175.716 176.600 0.092 0.000 1.031 359 E CA -0.976 55.473 56.400 0.082 0.000 0.868 359 E CB 1.212 30.972 29.700 0.100 0.000 1.094 359 E HN 0.078 nan 8.360 nan 0.000 0.401 360 D N 1.320 121.767 120.400 0.078 0.000 2.399 360 D HA 0.113 4.753 4.640 0.000 0.000 0.241 360 D C -0.326 176.112 176.300 0.231 0.000 1.133 360 D CA 0.080 54.138 54.000 0.097 0.000 0.890 360 D CB 0.238 41.110 40.800 0.120 0.000 1.201 360 D HN 0.218 nan 8.370 nan 0.000 0.432 361 F N 1.065 121.092 119.950 0.128 0.000 2.403 361 F HA 0.275 4.802 4.527 0.000 0.000 0.320 361 F C -1.367 174.391 175.800 -0.070 0.000 1.176 361 F CA -2.693 55.240 58.000 -0.111 0.000 1.206 361 F CB -1.125 37.570 39.000 -0.508 0.000 1.235 361 F HN 0.072 nan 8.300 nan 0.000 0.565 362 P HA -0.038 nan 4.420 nan 0.000 0.262 362 P C 0.927 178.272 177.300 0.075 0.000 1.182 362 P CA 0.456 63.599 63.100 0.071 0.000 0.761 362 P CB 0.280 31.991 31.700 0.019 0.000 0.795 363 T N 0.739 115.382 114.554 0.149 0.000 2.929 363 T HA -0.169 4.181 4.350 0.000 0.000 0.271 363 T C 1.138 175.960 174.700 0.203 0.000 1.085 363 T CA 1.464 63.718 62.100 0.256 0.000 1.125 363 T CB -0.441 68.567 68.868 0.234 0.000 0.874 363 T HN 0.288 nan 8.240 nan 0.000 0.494 364 E N 0.830 121.092 120.200 0.103 0.000 2.427 364 E HA 0.083 4.433 4.350 0.000 0.000 0.196 364 E C 1.909 178.542 176.600 0.055 0.000 1.028 364 E CA 0.342 56.791 56.400 0.083 0.000 0.864 364 E CB -0.120 29.614 29.700 0.057 0.000 0.813 364 E HN 0.502 nan 8.360 nan 0.000 0.514 365 N N -0.483 118.208 118.700 -0.016 0.000 2.409 365 N HA -0.062 4.678 4.740 0.000 0.000 0.179 365 N C -0.480 174.997 175.510 -0.055 0.000 1.032 365 N CA 0.466 53.465 53.050 -0.086 0.000 0.898 365 N CB 0.047 38.414 38.487 -0.199 0.000 0.971 365 N HN 0.229 nan 8.380 nan 0.000 0.441 366 Y N 0.342 120.717 120.300 0.125 0.000 2.359 366 Y HA 0.090 4.640 4.550 0.000 0.000 0.334 366 Y C 1.437 177.359 175.900 0.036 0.000 1.058 366 Y CA -0.480 57.675 58.100 0.093 0.000 1.244 366 Y CB 0.854 39.352 38.460 0.063 0.000 1.187 366 Y HN -0.096 nan 8.280 nan 0.000 0.510 367 I N 2.215 122.872 120.570 0.145 0.000 3.300 367 I HA 0.077 4.247 4.170 0.000 0.000 0.279 367 I C 0.169 176.261 176.117 -0.043 0.000 1.172 367 I CA 0.600 61.883 61.300 -0.029 0.000 1.431 367 I CB 0.015 37.885 38.000 -0.217 0.000 1.240 367 I HN 0.218 nan 8.210 nan 0.000 0.453 368 V N 1.757 121.674 119.914 0.006 0.000 2.588 368 V HA 0.540 4.660 4.120 0.000 0.000 0.304 368 V C -0.318 175.771 176.094 -0.009 0.000 1.042 368 V CA -0.754 61.534 62.300 -0.020 0.000 0.877 368 V CB 2.891 34.685 31.823 -0.049 0.000 0.996 368 V HN 0.198 nan 8.190 nan 0.000 0.425 369 K N 2.336 122.695 120.400 -0.068 0.000 2.583 369 K HA 0.285 4.605 4.320 0.000 0.000 0.260 369 K C -1.273 175.248 176.600 -0.132 0.000 0.931 369 K CA -0.550 55.642 56.287 -0.158 0.000 0.849 369 K CB 1.686 33.958 32.500 -0.381 0.000 1.347 369 K HN 0.718 nan 8.250 nan 0.000 0.425 370 D N 2.097 122.424 120.400 -0.122 0.000 2.772 370 D HA -0.192 4.448 4.640 0.000 0.000 0.233 370 D C 0.614 176.880 176.300 -0.056 0.000 1.143 370 D CA 1.927 55.876 54.000 -0.086 0.000 0.700 370 D CB -1.256 39.489 40.800 -0.092 0.000 1.076 370 D HN 1.089 nan 8.370 nan 0.000 0.430 371 G N -0.432 108.340 108.800 -0.048 0.000 2.168 371 G HA2 -0.341 3.619 3.960 0.000 0.000 0.263 371 G HA3 -0.341 3.619 3.960 0.000 0.000 0.263 371 G C 0.014 174.898 174.900 -0.026 0.000 0.977 371 G CA 0.846 45.928 45.100 -0.032 0.000 0.659 371 G HN 0.530 nan 8.290 nan 0.000 0.533 372 E N -0.557 119.625 120.200 -0.031 0.000 2.212 372 E HA 0.612 4.963 4.350 0.000 0.000 0.268 372 E C -0.453 176.141 176.600 -0.011 0.000 0.902 372 E CA -1.144 55.247 56.400 -0.016 0.000 0.779 372 E CB 1.833 31.525 29.700 -0.013 0.000 1.172 372 E HN 0.057 nan 8.360 nan 0.000 0.409 373 L N 1.677 122.904 121.223 0.007 0.000 2.395 373 L HA 0.247 4.587 4.340 0.000 0.000 0.269 373 L C 0.524 177.430 176.870 0.059 0.000 1.133 373 L CA 0.111 54.961 54.840 0.017 0.000 0.812 373 L CB 0.638 42.722 42.059 0.043 0.000 1.125 373 L HN 0.656 nan 8.230 nan 0.000 0.452 374 A N 4.672 127.541 122.820 0.081 0.000 2.587 374 A HA 0.196 4.516 4.320 0.000 0.000 0.233 374 A C -1.414 176.273 177.584 0.171 0.000 1.049 374 A CA -0.514 51.609 52.037 0.143 0.000 0.754 374 A CB -0.598 18.523 19.000 0.202 0.000 0.977 374 A HN 0.745 nan 8.150 nan 0.000 0.509 375 P HA -0.234 nan 4.420 nan 0.000 0.216 375 P C 1.369 178.730 177.300 0.102 0.000 1.150 375 P CA 1.691 64.850 63.100 0.098 0.000 0.843 375 P CB 0.001 31.743 31.700 0.069 0.000 0.787 376 Q N -1.490 118.380 119.800 0.116 0.000 2.488 376 Q HA -0.137 4.203 4.340 0.000 0.000 0.211 376 Q C 0.897 176.857 176.000 -0.067 0.000 0.967 376 Q CA 1.409 57.227 55.803 0.024 0.000 0.926 376 Q CB -0.912 27.819 28.738 -0.012 0.000 0.992 376 Q HN 0.337 nan 8.270 nan 0.000 0.506 377 Y N 0.699 121.023 120.300 0.040 0.000 2.449 377 Y HA 0.307 4.857 4.550 0.000 0.000 0.254 377 Y C 0.976 176.897 175.900 0.034 0.000 1.140 377 Y CA -0.436 57.687 58.100 0.038 0.000 1.272 377 Y CB 0.660 39.140 38.460 0.033 0.000 1.114 377 Y HN 0.013 nan 8.280 nan 0.000 0.525 378 R N 0.000 120.590 120.500 0.150 0.000 2.786 378 R HA 0.000 4.340 4.340 0.000 0.000 0.208 378 R CA 0.000 56.159 56.100 0.099 0.000 0.921 378 R CB 0.000 30.346 30.300 0.077 0.000 0.687 378 R HN 0.000 nan 8.270 nan 0.000 0.535