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 3o53_1_B DATA FIRST_RESID 26 DATA SEQUENCE EIKQNGNRYK IEKVTDSSLK QALASLRQSA WNVKELDLSG NPLSQISAAD DATA SEQUENCE LAPFTKLELL NLSSNVLYET LDLESLSTLR TLDLNNNYVQ ELLVGPSIET DATA SEQUENCE LHAANNNISR VScSRGQGKK NIYLANNKIT MLRDLDEGcR SRVQYLDLKL DATA SEQUENCE NEIDTVNFAE LAASSDTLEH LNLQYNFIYD VKGQVVFAKL KTLDLSSNKL DATA SEQUENCE AFMGPEFQSA AGVTWISLRN NKLVLIEKAL RFSQNLEHFD LRGNGFHcGT DATA SEQUENCE LRDFFSKNQR VQTVAKQTVK KLTGQNEEEc TVPTLGHYGA YccEDLPAPF DATA SEQUENCE ADRLIALGHH HHHH 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 26 E HA 0.000 nan 4.350 nan 0.000 0.291 26 E C 0.000 176.609 176.600 0.015 0.000 1.382 26 E CA 0.000 56.408 56.400 0.013 0.000 0.976 26 E CB 0.000 29.704 29.700 0.007 0.000 0.812 27 I N 3.117 123.703 120.570 0.027 0.000 2.395 27 I HA 0.234 4.404 4.170 -0.000 0.000 0.289 27 I C 0.150 176.277 176.117 0.016 0.000 1.023 27 I CA -0.373 60.955 61.300 0.046 0.000 1.350 27 I CB 1.005 39.066 38.000 0.101 0.000 1.409 27 I HN 0.142 nan 8.210 nan 0.000 0.507 28 K N 6.507 126.903 120.400 -0.007 0.000 2.655 28 K HA 0.274 4.594 4.320 -0.000 0.000 0.213 28 K C -0.524 175.993 176.600 -0.139 0.000 1.126 28 K CA -0.381 55.872 56.287 -0.057 0.000 1.076 28 K CB 0.035 32.506 32.500 -0.049 0.000 1.644 28 K HN 0.562 nan 8.250 nan 0.000 0.523 29 Q N 1.037 120.708 119.800 -0.215 0.000 2.263 29 Q HA 0.013 4.353 4.340 -0.000 0.000 0.289 29 Q C 0.620 176.409 176.000 -0.352 0.000 1.061 29 Q CA 0.390 55.893 55.803 -0.500 0.000 0.927 29 Q CB 0.974 29.400 28.738 -0.520 0.000 1.154 29 Q HN 0.368 nan 8.270 nan 0.000 0.378 30 N N 1.925 120.397 118.700 -0.379 0.000 2.107 30 N HA 0.094 4.833 4.740 -0.000 0.000 0.230 30 N C 0.949 176.323 175.510 -0.227 0.000 1.139 30 N CA 0.681 53.591 53.050 -0.233 0.000 1.110 30 N CB 0.159 38.542 38.487 -0.173 0.000 1.474 30 N HN 0.512 nan 8.380 nan 0.000 0.525 31 G N 0.512 109.198 108.800 -0.190 0.000 2.568 31 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.212 31 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.212 31 G C 0.471 175.253 174.900 -0.196 0.000 1.821 31 G CA 0.448 45.460 45.100 -0.147 0.000 0.904 31 G HN 0.666 nan 8.290 nan 0.000 0.566 32 N N -0.222 118.401 118.700 -0.127 0.000 2.389 32 N HA 0.216 4.956 4.740 -0.000 0.000 0.260 32 N C -0.204 175.296 175.510 -0.017 0.000 1.191 32 N CA -0.393 52.614 53.050 -0.072 0.000 0.885 32 N CB 0.390 38.866 38.487 -0.018 0.000 1.162 32 N HN 0.204 nan 8.380 nan 0.000 0.512 33 R N 0.652 121.070 120.500 -0.137 0.000 2.422 33 R HA 0.294 4.633 4.340 -0.000 0.000 0.307 33 R C -1.243 174.969 176.300 -0.146 0.000 1.004 33 R CA -0.539 55.523 56.100 -0.063 0.000 0.882 33 R CB 0.884 31.141 30.300 -0.071 0.000 1.164 33 R HN 0.195 nan 8.270 nan 0.000 0.489 34 Y N 1.576 121.800 120.300 -0.127 0.000 2.334 34 Y HA 0.379 4.929 4.550 -0.000 0.000 0.328 34 Y C 0.342 176.175 175.900 -0.112 0.000 1.130 34 Y CA -0.598 57.426 58.100 -0.128 0.000 1.163 34 Y CB 1.727 40.084 38.460 -0.172 0.000 1.207 34 Y HN 0.150 nan 8.280 nan 0.000 0.471 35 K N 4.286 124.707 120.400 0.035 0.000 2.545 35 K HA 0.484 4.804 4.320 -0.000 0.000 0.252 35 K C -1.425 175.179 176.600 0.006 0.000 0.948 35 K CA -0.410 55.878 56.287 0.001 0.000 0.827 35 K CB 1.658 34.142 32.500 -0.026 0.000 1.128 35 K HN 0.567 nan 8.250 nan 0.000 0.429 36 I N 3.526 124.096 120.570 0.001 0.000 2.307 36 I HA 0.128 4.298 4.170 -0.000 0.000 0.287 36 I C 0.920 177.035 176.117 -0.003 0.000 1.054 36 I CA -0.408 60.893 61.300 0.002 0.000 1.218 36 I CB 1.008 39.005 38.000 -0.004 0.000 1.398 36 I HN 0.594 nan 8.210 nan 0.000 0.475 37 E N 4.626 124.824 120.200 -0.003 0.000 2.170 37 E HA 0.034 4.384 4.350 -0.000 0.000 0.191 37 E C 0.242 176.841 176.600 -0.002 0.000 0.981 37 E CA 0.902 57.298 56.400 -0.006 0.000 0.830 37 E CB 0.325 30.020 29.700 -0.009 0.000 0.775 37 E HN 0.530 nan 8.360 nan 0.000 0.470 38 K N 1.247 121.648 120.400 0.002 0.000 2.753 38 K HA 0.253 4.573 4.320 -0.000 0.000 0.185 38 K C -0.513 176.092 176.600 0.008 0.000 1.071 38 K CA -0.156 56.133 56.287 0.005 0.000 0.999 38 K CB 1.655 34.157 32.500 0.004 0.000 1.244 38 K HN -0.124 nan 8.250 nan 0.000 0.594 39 V N -1.656 118.264 119.914 0.010 0.000 2.994 39 V HA 0.727 4.847 4.120 -0.000 0.000 0.318 39 V C 0.085 176.189 176.094 0.018 0.000 1.085 39 V CA -0.650 61.658 62.300 0.013 0.000 0.998 39 V CB 1.624 33.454 31.823 0.011 0.000 1.063 39 V HN 0.570 nan 8.190 nan 0.000 0.447 40 T N -2.842 111.724 114.554 0.021 0.000 2.787 40 T HA 0.408 4.758 4.350 -0.000 0.000 0.297 40 T C 0.208 174.926 174.700 0.030 0.000 1.221 40 T CA -0.351 61.765 62.100 0.026 0.000 1.006 40 T CB 1.719 70.600 68.868 0.022 0.000 1.328 40 T HN 0.554 nan 8.240 nan 0.000 0.509 41 D N 0.725 121.148 120.400 0.037 0.000 2.190 41 D HA -0.082 4.558 4.640 -0.000 0.000 0.200 41 D C 1.901 178.220 176.300 0.032 0.000 0.992 41 D CA 1.445 55.470 54.000 0.041 0.000 0.854 41 D CB -0.084 40.748 40.800 0.052 0.000 0.936 41 D HN 0.511 nan 8.370 nan 0.000 0.462 42 S N -0.604 115.112 115.700 0.027 0.000 2.458 42 S HA -0.049 4.421 4.470 -0.000 0.000 0.223 42 S C 1.849 176.461 174.600 0.021 0.000 1.019 42 S CA 0.703 58.916 58.200 0.022 0.000 0.937 42 S CB 0.319 63.530 63.200 0.019 0.000 0.788 42 S HN 0.304 nan 8.310 nan 0.000 0.511 43 S N 0.378 116.090 115.700 0.021 0.000 2.559 43 S HA 0.243 4.713 4.470 -0.000 0.000 0.226 43 S C 1.361 175.973 174.600 0.021 0.000 1.000 43 S CA -0.348 57.864 58.200 0.020 0.000 0.948 43 S CB -0.048 63.162 63.200 0.017 0.000 0.870 43 S HN 0.247 nan 8.310 nan 0.000 0.497 44 L N 2.358 123.595 121.223 0.023 0.000 2.023 44 L HA 0.234 4.574 4.340 -0.000 0.000 0.205 44 L C 2.194 179.082 176.870 0.029 0.000 1.073 44 L CA 1.877 56.731 54.840 0.024 0.000 0.745 44 L CB -0.706 41.368 42.059 0.025 0.000 0.900 44 L HN 0.174 nan 8.230 nan 0.000 0.435 45 K N -0.710 119.708 120.400 0.030 0.000 2.032 45 K HA -0.218 4.101 4.320 -0.000 0.000 0.209 45 K C 2.095 178.717 176.600 0.036 0.000 1.048 45 K CA 2.083 58.390 56.287 0.034 0.000 0.927 45 K CB -0.317 32.199 32.500 0.026 0.000 0.712 45 K HN 0.489 nan 8.250 nan 0.000 0.441 46 Q N 0.207 120.024 119.800 0.029 0.000 2.119 46 Q HA -0.094 4.246 4.340 -0.000 0.000 0.201 46 Q C 2.209 178.229 176.000 0.033 0.000 0.972 46 Q CA 1.311 57.130 55.803 0.028 0.000 0.847 46 Q CB -0.169 28.582 28.738 0.022 0.000 0.903 46 Q HN 0.366 nan 8.270 nan 0.000 0.433 47 A N 0.753 123.592 122.820 0.030 0.000 1.933 47 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 47 A C 2.008 179.613 177.584 0.035 0.000 1.175 47 A CA 1.111 53.165 52.037 0.028 0.000 0.628 47 A CB -0.503 18.508 19.000 0.019 0.000 0.814 47 A HN 0.288 nan 8.150 nan 0.000 0.444 48 L N -1.183 120.072 121.223 0.054 0.000 2.131 48 L HA -0.048 4.292 4.340 -0.000 0.000 0.206 48 L C 2.954 179.929 176.870 0.176 0.000 1.087 48 L CA 0.779 55.686 54.840 0.113 0.000 0.767 48 L CB -0.401 41.752 42.059 0.157 0.000 0.917 48 L HN 0.402 nan 8.230 nan 0.000 0.441 49 A N 0.006 122.885 122.820 0.098 0.000 2.067 49 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 49 A C 2.450 180.067 177.584 0.055 0.000 1.158 49 A CA 1.625 53.698 52.037 0.060 0.000 0.661 49 A CB -0.485 18.532 19.000 0.029 0.000 0.801 49 A HN 0.511 nan 8.150 nan 0.000 0.452 50 S N -0.485 115.251 115.700 0.060 0.000 2.461 50 S HA 0.077 4.547 4.470 -0.000 0.000 0.228 50 S C 1.380 176.017 174.600 0.062 0.000 1.005 50 S CA 0.924 59.155 58.200 0.052 0.000 0.942 50 S CB -0.423 62.804 63.200 0.045 0.000 0.776 50 S HN 0.448 nan 8.310 nan 0.000 0.514 51 L N 0.237 121.509 121.223 0.082 0.000 2.607 51 L HA 0.393 4.733 4.340 -0.000 0.000 0.228 51 L C 2.534 179.502 176.870 0.163 0.000 1.123 51 L CA -0.103 54.781 54.840 0.072 0.000 0.890 51 L CB -0.235 41.769 42.059 -0.091 0.000 1.103 51 L HN 0.212 nan 8.230 nan 0.000 0.468 52 R N 1.166 121.723 120.500 0.095 0.000 2.152 52 R HA -0.201 4.139 4.340 -0.000 0.000 0.232 52 R C 2.357 178.646 176.300 -0.018 0.000 1.117 52 R CA 1.619 57.684 56.100 -0.058 0.000 0.981 52 R CB 0.064 30.310 30.300 -0.089 0.000 0.870 52 R HN 0.582 nan 8.270 nan 0.000 0.451 53 Q N -1.592 118.229 119.800 0.036 0.000 2.187 53 Q HA -0.007 4.333 4.340 -0.000 0.000 0.199 53 Q C 1.118 177.190 176.000 0.120 0.000 0.957 53 Q CA 1.472 57.317 55.803 0.070 0.000 0.857 53 Q CB 0.007 28.788 28.738 0.071 0.000 0.929 53 Q HN 0.007 nan 8.270 nan 0.000 0.453 54 S N -0.569 115.176 115.700 0.075 0.000 2.519 54 S HA 0.519 4.989 4.470 -0.000 0.000 0.245 54 S C 0.672 175.203 174.600 -0.115 0.000 1.152 54 S CA 0.059 58.255 58.200 -0.006 0.000 1.175 54 S CB 0.226 63.425 63.200 -0.003 0.000 0.829 54 S HN 0.501 nan 8.310 nan 0.000 0.472 55 A N 1.310 124.147 122.820 0.028 0.000 2.178 55 A HA 0.144 4.464 4.320 -0.000 0.000 0.211 55 A C 1.784 179.434 177.584 0.110 0.000 1.157 55 A CA 0.091 52.190 52.037 0.104 0.000 0.780 55 A CB -0.464 18.492 19.000 -0.074 0.000 0.828 55 A HN 0.954 nan 8.150 nan 0.000 0.476 56 W N -0.172 121.176 121.300 0.080 0.000 2.584 56 W HA -0.047 4.613 4.660 -0.000 0.000 0.264 56 W C 1.123 177.699 176.519 0.094 0.000 1.264 56 W CA 0.862 58.250 57.345 0.071 0.000 1.306 56 W CB -0.709 28.780 29.460 0.049 0.000 1.110 56 W HN 0.371 nan 8.180 nan 0.000 0.606 57 N N 1.735 120.017 118.700 -0.696 0.000 2.207 57 N HA -0.103 4.636 4.740 -0.000 0.000 0.182 57 N C 0.397 175.824 175.510 -0.137 0.000 1.020 57 N CA 0.995 53.656 53.050 -0.649 0.000 0.858 57 N CB -0.523 37.474 38.487 -0.816 0.000 0.991 57 N HN -0.166 nan 8.380 nan 0.000 0.427 58 V N 2.423 122.272 119.914 -0.108 0.000 2.479 58 V HA -0.086 4.034 4.120 -0.000 0.000 0.284 58 V C 1.447 177.540 176.094 -0.002 0.000 0.981 58 V CA 0.687 62.940 62.300 -0.078 0.000 1.139 58 V CB 0.132 31.755 31.823 -0.334 0.000 0.947 58 V HN 0.324 nan 8.190 nan 0.000 0.468 59 K N 3.517 123.936 120.400 0.032 0.000 2.329 59 K HA 0.212 4.532 4.320 -0.000 0.000 0.198 59 K C 0.421 177.028 176.600 0.011 0.000 1.085 59 K CA 0.344 56.648 56.287 0.027 0.000 0.961 59 K CB 0.587 33.107 32.500 0.032 0.000 0.971 59 K HN 0.782 nan 8.250 nan 0.000 0.502 60 E N 1.266 121.473 120.200 0.013 0.000 2.244 60 E HA 0.172 4.522 4.350 -0.000 0.000 0.260 60 E C -1.805 174.792 176.600 -0.006 0.000 0.884 60 E CA -0.617 55.780 56.400 -0.005 0.000 0.777 60 E CB 2.147 31.841 29.700 -0.009 0.000 1.197 60 E HN -0.036 nan 8.360 nan 0.000 0.416 61 L N 3.567 124.761 121.223 -0.048 0.000 2.283 61 L HA 0.303 4.643 4.340 -0.000 0.000 0.281 61 L C -0.868 175.972 176.870 -0.050 0.000 1.033 61 L CA -0.409 54.389 54.840 -0.069 0.000 0.848 61 L CB 0.715 42.669 42.059 -0.175 0.000 1.226 61 L HN 0.360 nan 8.230 nan 0.000 0.429 62 D N 4.819 125.200 120.400 -0.032 0.000 2.347 62 D HA 0.229 4.869 4.640 -0.000 0.000 0.235 62 D C 0.122 176.402 176.300 -0.033 0.000 1.149 62 D CA 0.021 54.000 54.000 -0.035 0.000 0.850 62 D CB 0.866 41.644 40.800 -0.037 0.000 1.061 62 D HN 0.607 nan 8.370 nan 0.000 0.487 63 L N 2.770 123.973 121.223 -0.033 0.000 3.066 63 L HA 0.146 4.485 4.340 -0.000 0.000 0.265 63 L C 0.692 177.549 176.870 -0.021 0.000 1.232 63 L CA -0.402 54.422 54.840 -0.026 0.000 1.031 63 L CB 0.135 42.178 42.059 -0.027 0.000 1.379 63 L HN 0.279 nan 8.230 nan 0.000 0.563 64 S N -0.268 115.416 115.700 -0.027 0.000 2.562 64 S HA 0.461 4.931 4.470 -0.000 0.000 0.281 64 S C 1.204 175.791 174.600 -0.021 0.000 1.333 64 S CA 0.365 58.548 58.200 -0.028 0.000 1.052 64 S CB 1.357 64.532 63.200 -0.040 0.000 0.884 64 S HN 0.517 nan 8.310 nan 0.000 0.506 65 G N 1.872 110.662 108.800 -0.016 0.000 2.131 65 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.223 65 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.223 65 G C -0.112 174.788 174.900 -0.000 0.000 0.990 65 G CA -0.189 44.904 45.100 -0.011 0.000 0.671 65 G HN 0.738 nan 8.290 nan 0.000 0.521 66 N N -0.054 118.650 118.700 0.006 0.000 2.502 66 N HA 0.551 5.290 4.740 -0.000 0.000 0.280 66 N C -2.507 173.021 175.510 0.029 0.000 1.223 66 N CA -1.329 51.729 53.050 0.015 0.000 0.966 66 N CB 1.860 40.355 38.487 0.013 0.000 1.203 66 N HN -0.082 nan 8.380 nan 0.000 0.565 67 P HA 0.302 nan 4.420 nan 0.000 0.248 67 P C -0.375 176.962 177.300 0.061 0.000 1.708 67 P CA 0.062 63.190 63.100 0.047 0.000 1.062 67 P CB 0.031 31.751 31.700 0.033 0.000 1.562 68 L N 0.632 121.892 121.223 0.062 0.000 2.410 68 L HA 0.134 4.474 4.340 -0.000 0.000 0.273 68 L C 1.622 178.563 176.870 0.119 0.000 1.144 68 L CA 0.172 55.056 54.840 0.073 0.000 0.863 68 L CB 0.697 42.787 42.059 0.052 0.000 1.140 68 L HN 0.070 nan 8.230 nan 0.000 0.463 69 S N 1.540 117.331 115.700 0.152 0.000 2.505 69 S HA 0.187 4.656 4.470 -0.000 0.000 0.216 69 S C 0.434 175.159 174.600 0.208 0.000 1.018 69 S CA -0.338 58.029 58.200 0.279 0.000 0.911 69 S CB 0.445 63.857 63.200 0.352 0.000 0.818 69 S HN 0.731 nan 8.310 nan 0.000 0.497 70 Q N -0.203 119.657 119.800 0.100 0.000 2.416 70 Q HA 0.720 5.060 4.340 -0.000 0.000 0.281 70 Q C -1.707 174.304 176.000 0.018 0.000 1.067 70 Q CA -0.555 55.256 55.803 0.014 0.000 0.809 70 Q CB 2.544 31.282 28.738 -0.000 0.000 1.418 70 Q HN 0.321 nan 8.270 nan 0.000 0.411 71 I N 0.596 121.165 120.570 -0.002 0.000 2.686 71 I HA 0.404 4.574 4.170 -0.000 0.000 0.295 71 I C -0.985 175.134 176.117 0.003 0.000 1.114 71 I CA -0.690 60.614 61.300 0.007 0.000 1.038 71 I CB 2.439 40.444 38.000 0.009 0.000 1.238 71 I HN 0.480 nan 8.210 nan 0.000 0.420 72 S N 4.127 119.836 115.700 0.014 0.000 2.474 72 S HA 0.557 5.027 4.470 -0.000 0.000 0.321 72 S C 0.832 175.448 174.600 0.026 0.000 1.080 72 S CA -0.119 58.090 58.200 0.015 0.000 1.106 72 S CB 1.594 64.804 63.200 0.017 0.000 0.984 72 S HN 0.754 nan 8.310 nan 0.000 0.464 73 A N 5.110 127.943 122.820 0.021 0.000 1.978 73 A HA 0.097 4.417 4.320 -0.000 0.000 0.220 73 A C 2.338 179.941 177.584 0.032 0.000 1.170 73 A CA 1.862 53.917 52.037 0.031 0.000 0.636 73 A CB -1.239 17.774 19.000 0.021 0.000 0.810 73 A HN 1.329 nan 8.150 nan 0.000 0.448 74 A N 0.125 122.956 122.820 0.018 0.000 1.940 74 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 74 A C 1.659 179.247 177.584 0.007 0.000 1.176 74 A CA 1.891 53.932 52.037 0.007 0.000 0.631 74 A CB -0.521 18.480 19.000 0.001 0.000 0.814 74 A HN 0.461 nan 8.150 nan 0.000 0.446 75 D N -0.380 120.039 120.400 0.031 0.000 2.312 75 D HA 0.006 4.646 4.640 -0.000 0.000 0.211 75 D C 1.448 177.830 176.300 0.137 0.000 0.964 75 D CA 0.657 54.690 54.000 0.054 0.000 0.877 75 D CB -0.084 40.756 40.800 0.067 0.000 0.924 75 D HN 0.482 nan 8.370 nan 0.000 0.515 76 L N 0.032 121.348 121.223 0.155 0.000 2.607 76 L HA 0.262 4.601 4.340 -0.000 0.000 0.228 76 L C 2.184 179.165 176.870 0.185 0.000 1.123 76 L CA -0.096 54.940 54.840 0.326 0.000 0.890 76 L CB 0.027 42.212 42.059 0.210 0.000 1.103 76 L HN -0.098 nan 8.230 nan 0.000 0.468 77 A N 1.409 124.235 122.820 0.010 0.000 1.908 77 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 77 A C 0.018 177.513 177.584 -0.149 0.000 1.181 77 A CA 1.479 53.488 52.037 -0.046 0.000 0.627 77 A CB -1.556 17.413 19.000 -0.052 0.000 0.818 77 A HN 0.275 nan 8.150 nan 0.000 0.445 78 P HA -0.118 nan 4.420 nan 0.000 0.218 78 P C -0.066 176.959 177.300 -0.458 0.000 1.148 78 P CA 0.696 63.493 63.100 -0.505 0.000 0.822 78 P CB -0.196 31.008 31.700 -0.826 0.000 0.784 79 F N 0.408 120.337 119.950 -0.035 0.000 2.652 79 F HA 0.115 4.642 4.527 -0.000 0.000 0.352 79 F C 1.480 177.271 175.800 -0.016 0.000 1.259 79 F CA -0.037 57.936 58.000 -0.045 0.000 1.249 79 F CB -1.148 37.801 39.000 -0.085 0.000 1.628 79 F HN -0.119 nan 8.300 nan 0.000 0.654 80 T N -3.018 111.592 114.554 0.094 0.000 3.215 80 T HA -0.047 4.303 4.350 -0.000 0.000 0.254 80 T C 1.431 176.184 174.700 0.088 0.000 1.149 80 T CA 0.339 62.482 62.100 0.072 0.000 1.042 80 T CB -0.060 68.836 68.868 0.046 0.000 0.966 80 T HN 0.511 nan 8.240 nan 0.000 0.534 81 K N 0.244 120.711 120.400 0.112 0.000 2.402 81 K HA 0.283 4.602 4.320 -0.000 0.000 0.204 81 K C 0.109 176.755 176.600 0.077 0.000 1.056 81 K CA -0.479 55.865 56.287 0.096 0.000 1.069 81 K CB 0.234 32.804 32.500 0.117 0.000 0.888 81 K HN 0.290 nan 8.250 nan 0.000 0.546 82 L N 2.548 123.820 121.223 0.082 0.000 2.597 82 L HA 0.002 4.342 4.340 -0.000 0.000 0.271 82 L C 0.618 177.510 176.870 0.037 0.000 1.157 82 L CA 1.021 55.889 54.840 0.047 0.000 0.928 82 L CB 0.532 42.621 42.059 0.051 0.000 1.216 82 L HN 0.134 nan 8.230 nan 0.000 0.481 83 E N 4.310 124.526 120.200 0.027 0.000 2.340 83 E HA 0.176 4.526 4.350 -0.000 0.000 0.198 83 E C -0.328 176.283 176.600 0.018 0.000 0.961 83 E CA 0.083 56.498 56.400 0.025 0.000 0.905 83 E CB 0.594 30.310 29.700 0.026 0.000 0.884 83 E HN 0.583 nan 8.360 nan 0.000 0.491 84 L N 1.377 122.605 121.223 0.008 0.000 2.436 84 L HA 0.427 4.767 4.340 -0.000 0.000 0.268 84 L C -1.959 174.904 176.870 -0.011 0.000 0.974 84 L CA -1.017 53.824 54.840 0.003 0.000 0.826 84 L CB 1.856 43.914 42.059 -0.002 0.000 1.291 84 L HN -0.050 nan 8.230 nan 0.000 0.406 85 L N 5.210 126.429 121.223 -0.007 0.000 2.372 85 L HA 0.528 4.868 4.340 -0.000 0.000 0.273 85 L C -1.189 175.672 176.870 -0.015 0.000 0.989 85 L CA -0.099 54.730 54.840 -0.018 0.000 0.841 85 L CB 1.393 43.445 42.059 -0.011 0.000 1.225 85 L HN 0.585 nan 8.230 nan 0.000 0.414 86 N N 5.318 124.002 118.700 -0.027 0.000 2.426 86 N HA 0.354 5.094 4.740 -0.000 0.000 0.257 86 N C -0.145 175.349 175.510 -0.027 0.000 1.002 86 N CA -0.160 52.871 53.050 -0.031 0.000 0.942 86 N CB 1.201 39.661 38.487 -0.045 0.000 1.112 86 N HN 0.794 nan 8.380 nan 0.000 0.499 87 L N 1.293 122.504 121.223 -0.020 0.000 2.959 87 L HA 0.239 4.579 4.340 -0.000 0.000 0.259 87 L C 0.682 177.540 176.870 -0.019 0.000 1.185 87 L CA -0.198 54.634 54.840 -0.014 0.000 0.998 87 L CB 0.181 42.238 42.059 -0.003 0.000 1.337 87 L HN 0.304 nan 8.230 nan 0.000 0.555 88 S N 0.425 116.105 115.700 -0.033 0.000 2.571 88 S HA -0.064 4.406 4.470 -0.000 0.000 0.298 88 S C 1.086 175.662 174.600 -0.040 0.000 1.280 88 S CA 0.404 58.577 58.200 -0.045 0.000 1.052 88 S CB 0.314 63.477 63.200 -0.062 0.000 0.799 88 S HN 0.507 nan 8.310 nan 0.000 0.501 89 S N 1.558 117.227 115.700 -0.052 0.000 3.614 89 S HA -0.159 4.311 4.470 -0.000 0.000 0.360 89 S C 0.358 174.947 174.600 -0.018 0.000 1.023 89 S CA 0.530 58.702 58.200 -0.048 0.000 1.114 89 S CB -1.501 61.675 63.200 -0.040 0.000 0.907 89 S HN 0.735 nan 8.310 nan 0.000 0.470 90 N N 0.221 118.918 118.700 -0.006 0.000 2.645 90 N HA 0.532 5.271 4.740 -0.000 0.000 0.308 90 N C 0.919 176.484 175.510 0.091 0.000 1.335 90 N CA 0.243 53.317 53.050 0.040 0.000 0.909 90 N CB 0.651 39.166 38.487 0.047 0.000 1.109 90 N HN 0.379 nan 8.380 nan 0.000 0.555 91 V N -0.699 119.316 119.914 0.168 0.000 2.838 91 V HA 0.416 4.536 4.120 -0.000 0.000 0.363 91 V C 0.105 176.432 176.094 0.387 0.000 1.324 91 V CA -0.449 62.054 62.300 0.338 0.000 1.220 91 V CB -0.491 31.490 31.823 0.263 0.000 1.328 91 V HN 0.294 nan 8.190 nan 0.000 0.595 92 L N 2.907 124.294 121.223 0.273 0.000 2.540 92 L HA 0.350 4.689 4.340 -0.000 0.000 0.276 92 L C 0.182 177.276 176.870 0.373 0.000 1.212 92 L CA 0.339 55.330 54.840 0.250 0.000 0.893 92 L CB -0.151 41.973 42.059 0.108 0.000 1.138 92 L HN 0.703 nan 8.230 nan 0.000 0.491 93 Y N 0.295 120.671 120.300 0.127 0.000 2.665 93 Y HA 0.601 5.151 4.550 -0.000 0.000 0.336 93 Y C 0.543 176.488 175.900 0.076 0.000 1.085 93 Y CA -1.184 56.990 58.100 0.124 0.000 1.096 93 Y CB 0.888 39.397 38.460 0.082 0.000 1.301 93 Y HN 0.699 nan 8.280 nan 0.000 0.493 94 E N -0.413 119.828 120.200 0.068 0.000 3.287 94 E HA -0.253 4.097 4.350 -0.000 0.000 0.405 94 E C -0.737 175.824 176.600 -0.065 0.000 1.541 94 E CA 1.918 58.297 56.400 -0.036 0.000 1.405 94 E CB -1.415 28.198 29.700 -0.144 0.000 1.576 94 E HN 0.779 nan 8.360 nan 0.000 0.474 95 T N 1.187 115.669 114.554 -0.121 0.000 2.767 95 T HA 0.500 4.850 4.350 -0.000 0.000 0.288 95 T C -0.583 174.071 174.700 -0.077 0.000 0.963 95 T CA -0.511 61.546 62.100 -0.071 0.000 1.019 95 T CB 0.850 69.684 68.868 -0.057 0.000 0.923 95 T HN 0.275 nan 8.240 nan 0.000 0.468 96 L N 4.062 125.264 121.223 -0.036 0.000 2.276 96 L HA 0.528 4.868 4.340 -0.000 0.000 0.286 96 L C -0.773 176.090 176.870 -0.011 0.000 1.024 96 L CA -0.457 54.369 54.840 -0.023 0.000 0.826 96 L CB 0.945 43.001 42.059 -0.004 0.000 1.211 96 L HN 0.468 nan 8.230 nan 0.000 0.422 97 D N 5.216 125.608 120.400 -0.013 0.000 2.464 97 D HA 0.282 4.921 4.640 -0.000 0.000 0.243 97 D C -0.162 176.140 176.300 0.003 0.000 1.104 97 D CA -0.098 53.899 54.000 -0.004 0.000 0.883 97 D CB 0.667 41.462 40.800 -0.009 0.000 1.050 97 D HN 0.631 nan 8.370 nan 0.000 0.524 98 L N 3.102 124.330 121.223 0.010 0.000 3.066 98 L HA 0.271 4.611 4.340 -0.000 0.000 0.265 98 L C 1.830 178.710 176.870 0.017 0.000 1.232 98 L CA -0.251 54.599 54.840 0.016 0.000 1.031 98 L CB 0.395 42.465 42.059 0.018 0.000 1.379 98 L HN 0.406 nan 8.230 nan 0.000 0.563 99 E N 1.303 121.511 120.200 0.014 0.000 2.097 99 E HA -0.249 4.100 4.350 -0.000 0.000 0.196 99 E C 1.969 178.579 176.600 0.016 0.000 1.000 99 E CA 1.862 58.271 56.400 0.015 0.000 0.804 99 E CB 0.240 29.947 29.700 0.012 0.000 0.740 99 E HN 0.520 nan 8.360 nan 0.000 0.454 100 S N -0.074 115.635 115.700 0.015 0.000 2.607 100 S HA 0.024 4.494 4.470 -0.000 0.000 0.224 100 S C 1.010 175.622 174.600 0.020 0.000 0.969 100 S CA -0.078 58.131 58.200 0.015 0.000 0.927 100 S CB -0.170 63.036 63.200 0.011 0.000 0.772 100 S HN 0.183 nan 8.310 nan 0.000 0.533 101 L N 2.739 123.977 121.223 0.025 0.000 2.395 101 L HA 0.250 4.590 4.340 -0.000 0.000 0.268 101 L C 1.029 177.917 176.870 0.030 0.000 1.223 101 L CA -0.438 54.422 54.840 0.033 0.000 1.093 101 L CB -0.016 42.066 42.059 0.039 0.000 1.349 101 L HN 0.247 nan 8.230 nan 0.000 0.427 102 S N 0.008 115.724 115.700 0.028 0.000 2.419 102 S HA -0.134 4.336 4.470 -0.000 0.000 0.233 102 S C 1.955 176.572 174.600 0.028 0.000 1.016 102 S CA 1.811 60.026 58.200 0.025 0.000 0.974 102 S CB -0.033 63.180 63.200 0.021 0.000 0.786 102 S HN 0.835 nan 8.310 nan 0.000 0.492 103 T N -0.816 113.759 114.554 0.034 0.000 3.037 103 T HA 0.239 4.589 4.350 -0.000 0.000 0.252 103 T C 0.567 175.288 174.700 0.035 0.000 1.073 103 T CA -0.307 61.815 62.100 0.036 0.000 1.091 103 T CB -0.364 68.531 68.868 0.044 0.000 0.935 103 T HN 0.123 nan 8.240 nan 0.000 0.488 104 L N 2.576 123.820 121.223 0.035 0.000 2.601 104 L HA 0.206 4.546 4.340 -0.000 0.000 0.277 104 L C 1.262 178.150 176.870 0.030 0.000 1.219 104 L CA 0.331 55.190 54.840 0.032 0.000 0.915 104 L CB 0.210 42.288 42.059 0.030 0.000 1.160 104 L HN 0.127 nan 8.230 nan 0.000 0.494 105 R N 1.751 122.268 120.500 0.029 0.000 2.191 105 R HA 0.218 4.557 4.340 -0.000 0.000 0.196 105 R C -0.202 176.118 176.300 0.033 0.000 0.991 105 R CA 0.473 56.591 56.100 0.030 0.000 1.075 105 R CB 0.445 30.762 30.300 0.028 0.000 1.040 105 R HN 0.647 nan 8.270 nan 0.000 0.526 106 T N 1.558 116.132 114.554 0.034 0.000 2.847 106 T HA 0.370 4.720 4.350 -0.000 0.000 0.291 106 T C -1.513 173.214 174.700 0.046 0.000 0.998 106 T CA -0.489 61.639 62.100 0.047 0.000 0.967 106 T CB 1.875 70.772 68.868 0.048 0.000 0.954 106 T HN -0.111 nan 8.240 nan 0.000 0.441 107 L N 3.478 124.736 121.223 0.058 0.000 2.333 107 L HA 0.703 5.043 4.340 -0.000 0.000 0.280 107 L C -1.104 175.815 176.870 0.082 0.000 1.004 107 L CA -0.355 54.516 54.840 0.052 0.000 0.820 107 L CB 1.503 43.587 42.059 0.042 0.000 1.247 107 L HN 0.473 nan 8.230 nan 0.000 0.416 108 D N 5.056 125.489 120.400 0.056 0.000 2.462 108 D HA 0.304 4.944 4.640 -0.000 0.000 0.245 108 D C -0.238 176.075 176.300 0.022 0.000 1.122 108 D CA -0.283 53.752 54.000 0.058 0.000 0.864 108 D CB 1.156 41.945 40.800 -0.018 0.000 1.098 108 D HN 0.656 nan 8.370 nan 0.000 0.541 109 L N 1.173 122.418 121.223 0.036 0.000 3.110 109 L HA 0.532 4.872 4.340 -0.000 0.000 0.266 109 L C 0.008 176.876 176.870 -0.002 0.000 1.257 109 L CA -0.862 53.985 54.840 0.011 0.000 1.038 109 L CB -0.170 41.900 42.059 0.018 0.000 1.395 109 L HN -0.074 nan 8.230 nan 0.000 0.566 110 N N 2.679 121.378 118.700 -0.001 0.000 2.232 110 N HA -0.084 4.655 4.740 -0.000 0.000 0.251 110 N C 0.056 175.530 175.510 -0.061 0.000 1.242 110 N CA 0.746 53.783 53.050 -0.022 0.000 0.837 110 N CB -0.166 38.297 38.487 -0.039 0.000 1.079 110 N HN 0.397 nan 8.380 nan 0.000 0.461 111 N N 0.531 119.180 118.700 -0.085 0.000 2.699 111 N HA -0.190 4.549 4.740 -0.000 0.000 0.257 111 N C -0.874 174.498 175.510 -0.230 0.000 1.077 111 N CA 0.582 53.543 53.050 -0.149 0.000 0.702 111 N CB -0.870 37.549 38.487 -0.114 0.000 0.886 111 N HN 0.618 nan 8.380 nan 0.000 0.549 112 N N -0.466 118.073 118.700 -0.268 0.000 3.455 112 N HA 0.424 5.164 4.740 -0.000 0.000 0.358 112 N C -0.218 174.967 175.510 -0.541 0.000 1.580 112 N CA -0.234 52.603 53.050 -0.354 0.000 0.692 112 N CB 0.411 38.845 38.487 -0.089 0.000 1.978 112 N HN 0.138 nan 8.380 nan 0.000 0.651 113 Y N 0.149 120.495 120.300 0.077 0.000 2.696 113 Y HA 0.352 4.902 4.550 -0.000 0.000 0.255 113 Y C -0.024 175.935 175.900 0.098 0.000 1.103 113 Y CA -0.346 57.806 58.100 0.088 0.000 1.126 113 Y CB 0.447 38.969 38.460 0.104 0.000 1.197 113 Y HN 0.002 nan 8.280 nan 0.000 0.574 114 V N 1.686 121.689 119.914 0.148 0.000 2.655 114 V HA -0.048 4.072 4.120 -0.000 0.000 0.300 114 V C 0.771 176.922 176.094 0.094 0.000 1.044 114 V CA 0.749 63.111 62.300 0.103 0.000 1.095 114 V CB 1.476 33.332 31.823 0.054 0.000 0.952 114 V HN 0.535 nan 8.190 nan 0.000 0.485 115 Q N 1.976 121.823 119.800 0.079 0.000 2.442 115 Q HA 0.175 4.515 4.340 -0.000 0.000 0.228 115 Q C -0.264 175.763 176.000 0.044 0.000 0.902 115 Q CA 0.333 56.176 55.803 0.067 0.000 0.933 115 Q CB 0.807 29.588 28.738 0.071 0.000 1.071 115 Q HN 0.803 nan 8.270 nan 0.000 0.562 116 E N 0.788 121.006 120.200 0.029 0.000 2.234 116 E HA 0.450 4.800 4.350 -0.000 0.000 0.266 116 E C -1.722 174.887 176.600 0.015 0.000 0.877 116 E CA -0.480 55.932 56.400 0.021 0.000 0.758 116 E CB 2.469 32.177 29.700 0.013 0.000 1.170 116 E HN -0.075 nan 8.360 nan 0.000 0.415 117 L N 3.470 124.704 121.223 0.019 0.000 2.362 117 L HA 0.600 4.940 4.340 -0.000 0.000 0.275 117 L C -2.028 174.852 176.870 0.016 0.000 0.998 117 L CA -0.664 54.186 54.840 0.018 0.000 0.820 117 L CB 1.063 43.138 42.059 0.026 0.000 1.270 117 L HN 0.509 nan 8.230 nan 0.000 0.415 118 L N 6.194 127.425 121.223 0.013 0.000 2.381 118 L HA 0.839 5.179 4.340 -0.000 0.000 0.274 118 L C -0.477 176.402 176.870 0.016 0.000 0.988 118 L CA -0.549 54.299 54.840 0.013 0.000 0.824 118 L CB 1.997 44.061 42.059 0.009 0.000 1.263 118 L HN 0.518 nan 8.230 nan 0.000 0.410 119 V N -0.873 119.052 119.914 0.018 0.000 3.141 119 V HA 1.067 5.187 4.120 -0.000 0.000 0.312 119 V C 0.080 176.186 176.094 0.019 0.000 1.157 119 V CA -0.407 61.905 62.300 0.020 0.000 1.041 119 V CB 1.539 33.376 31.823 0.024 0.000 1.071 119 V HN 0.698 nan 8.190 nan 0.000 0.441 120 G N -0.160 108.652 108.800 0.021 0.000 2.642 120 G HA2 0.688 4.647 3.960 -0.000 0.000 0.291 120 G HA3 0.688 4.647 3.960 -0.000 0.000 0.291 120 G C -1.895 173.017 174.900 0.021 0.000 1.345 120 G CA -1.045 44.067 45.100 0.020 0.000 1.043 120 G HN 0.665 nan 8.290 nan 0.000 0.528 121 P HA 0.084 nan 4.420 nan 0.000 0.245 121 P C 1.017 178.330 177.300 0.021 0.000 1.206 121 P CA 0.563 63.674 63.100 0.019 0.000 0.781 121 P CB 0.681 32.391 31.700 0.017 0.000 0.994 122 S N -0.481 115.233 115.700 0.023 0.000 2.556 122 S HA 0.126 4.596 4.470 -0.000 0.000 0.216 122 S C 0.953 175.568 174.600 0.026 0.000 0.970 122 S CA -0.284 57.930 58.200 0.024 0.000 0.912 122 S CB -0.247 62.968 63.200 0.026 0.000 0.790 122 S HN -0.003 nan 8.310 nan 0.000 0.504 123 I N 3.044 123.630 120.570 0.026 0.000 2.741 123 I HA 0.016 4.186 4.170 -0.000 0.000 0.288 123 I C 1.219 177.353 176.117 0.028 0.000 1.192 123 I CA 0.755 62.072 61.300 0.028 0.000 1.426 123 I CB -0.016 38.001 38.000 0.028 0.000 1.367 123 I HN 0.317 nan 8.210 nan 0.000 0.563 124 E N 2.753 122.972 120.200 0.031 0.000 2.391 124 E HA 0.111 4.460 4.350 -0.000 0.000 0.206 124 E C -0.247 176.375 176.600 0.036 0.000 0.851 124 E CA 0.394 56.813 56.400 0.032 0.000 1.059 124 E CB 0.672 30.391 29.700 0.030 0.000 1.065 124 E HN 0.594 nan 8.360 nan 0.000 0.512 125 T N 1.332 115.908 114.554 0.036 0.000 2.928 125 T HA 0.427 4.777 4.350 -0.000 0.000 0.296 125 T C -1.513 173.194 174.700 0.012 0.000 1.000 125 T CA -0.537 61.580 62.100 0.029 0.000 0.989 125 T CB 1.787 70.675 68.868 0.035 0.000 1.005 125 T HN -0.101 nan 8.240 nan 0.000 0.442 126 L N 4.468 125.688 121.223 -0.005 0.000 2.377 126 L HA 0.441 4.780 4.340 -0.000 0.000 0.270 126 L C -0.977 175.878 176.870 -0.026 0.000 0.991 126 L CA -0.416 54.432 54.840 0.015 0.000 0.851 126 L CB 0.548 42.632 42.059 0.042 0.000 1.218 126 L HN 0.667 nan 8.230 nan 0.000 0.420 127 H N 5.301 124.412 119.070 0.069 0.000 2.640 127 H HA 0.629 5.185 4.556 -0.000 0.000 0.297 127 H C -0.139 175.211 175.328 0.038 0.000 1.073 127 H CA 0.155 56.217 56.048 0.024 0.000 1.305 127 H CB 1.568 31.256 29.762 -0.124 0.000 1.404 127 H HN 0.715 nan 8.280 nan 0.000 0.459 128 A N 2.986 125.902 122.820 0.159 0.000 2.543 128 A HA 0.467 4.787 4.320 -0.000 0.000 0.279 128 A C 0.894 178.530 177.584 0.087 0.000 0.917 128 A CA -0.124 51.972 52.037 0.099 0.000 1.036 128 A CB 0.115 19.161 19.000 0.077 0.000 1.227 128 A HN 0.661 nan 8.150 nan 0.000 0.503 129 A N 0.549 123.433 122.820 0.107 0.000 2.448 129 A HA 0.447 4.767 4.320 -0.000 0.000 0.239 129 A C 0.660 178.260 177.584 0.028 0.000 1.080 129 A CA 0.207 52.291 52.037 0.080 0.000 0.779 129 A CB -0.196 18.863 19.000 0.097 0.000 1.026 129 A HN 0.898 nan 8.150 nan 0.000 0.499 130 N N 0.813 119.523 118.700 0.017 0.000 2.708 130 N HA -0.136 4.604 4.740 -0.000 0.000 0.255 130 N C -0.413 175.069 175.510 -0.047 0.000 1.046 130 N CA 1.231 54.271 53.050 -0.017 0.000 0.715 130 N CB -1.255 37.209 38.487 -0.038 0.000 0.895 130 N HN 0.762 nan 8.380 nan 0.000 0.545 131 N N 0.105 118.798 118.700 -0.012 0.000 3.294 131 N HA 0.322 5.062 4.740 -0.000 0.000 0.355 131 N C -0.174 175.361 175.510 0.043 0.000 1.497 131 N CA -0.576 52.468 53.050 -0.010 0.000 0.707 131 N CB 0.490 38.983 38.487 0.010 0.000 1.732 131 N HN 0.134 nan 8.380 nan 0.000 0.640 132 N N -0.039 118.708 118.700 0.078 0.000 2.467 132 N HA 0.380 5.119 4.740 -0.000 0.000 0.278 132 N C -0.708 174.848 175.510 0.076 0.000 1.306 132 N CA -0.106 53.000 53.050 0.093 0.000 0.905 132 N CB 0.668 39.233 38.487 0.130 0.000 1.236 132 N HN 0.332 nan 8.380 nan 0.000 0.509 133 I N 0.506 121.114 120.570 0.063 0.000 2.517 133 I HA -0.008 4.161 4.170 -0.000 0.000 0.285 133 I C 0.750 176.898 176.117 0.052 0.000 1.106 133 I CA 0.425 61.758 61.300 0.055 0.000 1.402 133 I CB 1.130 39.159 38.000 0.048 0.000 1.399 133 I HN 0.236 nan 8.210 nan 0.000 0.535 134 S N 5.574 121.303 115.700 0.048 0.000 2.520 134 S HA 0.280 4.750 4.470 -0.000 0.000 0.219 134 S C 0.313 174.935 174.600 0.037 0.000 1.028 134 S CA -0.104 58.122 58.200 0.044 0.000 0.921 134 S CB 0.278 63.503 63.200 0.042 0.000 0.844 134 S HN 0.493 nan 8.310 nan 0.000 0.495 135 R N 0.993 121.514 120.500 0.034 0.000 2.604 135 R HA 0.591 4.931 4.340 -0.000 0.000 0.281 135 R C -1.595 174.721 176.300 0.027 0.000 1.020 135 R CA -0.300 55.817 56.100 0.029 0.000 0.899 135 R CB 1.732 32.047 30.300 0.025 0.000 1.205 135 R HN -0.035 nan 8.270 nan 0.000 0.450 136 V N 1.117 121.046 119.914 0.025 0.000 2.709 136 V HA 0.581 4.700 4.120 -0.000 0.000 0.308 136 V C -0.333 175.773 176.094 0.020 0.000 1.062 136 V CA -0.741 61.574 62.300 0.024 0.000 0.901 136 V CB 2.395 34.233 31.823 0.025 0.000 1.003 136 V HN 0.770 nan 8.190 nan 0.000 0.425 137 S N 2.098 117.809 115.700 0.019 0.000 2.557 137 S HA 0.664 5.133 4.470 -0.000 0.000 0.291 137 S C -0.829 173.781 174.600 0.017 0.000 1.116 137 S CA -0.538 57.672 58.200 0.017 0.000 0.992 137 S CB 1.532 64.741 63.200 0.015 0.000 1.028 137 S HN 0.808 nan 8.310 nan 0.000 0.484 138 c N 2.236 120.847 118.600 0.017 0.000 2.431 138 c HA 0.587 5.157 4.570 -0.000 0.000 0.321 138 c C 0.683 174.783 174.090 0.016 0.000 1.202 138 c CA -1.068 55.272 56.329 0.018 0.000 1.398 138 c CB 0.970 43.491 42.510 0.019 0.000 2.047 138 c HN 0.871 nan 8.230 nan 0.000 0.465 139 S N 1.961 117.671 115.700 0.016 0.000 2.552 139 S HA 0.084 4.553 4.470 -0.000 0.000 0.289 139 S C 0.412 175.022 174.600 0.016 0.000 1.304 139 S CA 0.027 58.236 58.200 0.015 0.000 1.063 139 S CB 0.241 63.450 63.200 0.015 0.000 0.848 139 S HN 0.718 nan 8.310 nan 0.000 0.499 140 R N 1.714 122.223 120.500 0.015 0.000 2.401 140 R HA 0.357 4.697 4.340 -0.000 0.000 0.299 140 R C 0.568 176.877 176.300 0.015 0.000 1.064 140 R CA -0.013 56.096 56.100 0.015 0.000 1.000 140 R CB -0.015 30.293 30.300 0.014 0.000 0.973 140 R HN 0.759 nan 8.270 nan 0.000 0.438 141 G N 1.365 110.175 108.800 0.016 0.000 2.932 141 G HA2 0.090 4.050 3.960 -0.000 0.000 0.283 141 G HA3 0.090 4.050 3.960 -0.000 0.000 0.283 141 G C -0.307 174.602 174.900 0.016 0.000 1.336 141 G CA -0.440 44.670 45.100 0.017 0.000 1.056 141 G HN 0.680 nan 8.290 nan 0.000 0.522 142 Q N -1.296 118.514 119.800 0.016 0.000 2.352 142 Q HA 0.232 4.572 4.340 -0.000 0.000 0.212 142 Q C 1.342 177.352 176.000 0.017 0.000 0.888 142 Q CA 0.392 56.205 55.803 0.016 0.000 0.934 142 Q CB 0.122 28.869 28.738 0.015 0.000 1.093 142 Q HN 0.624 nan 8.270 nan 0.000 0.523 143 G N 0.378 109.189 108.800 0.019 0.000 2.494 143 G HA2 0.264 4.223 3.960 -0.000 0.000 0.270 143 G HA3 0.264 4.223 3.960 -0.000 0.000 0.270 143 G C -0.635 174.278 174.900 0.022 0.000 1.423 143 G CA -0.471 44.641 45.100 0.021 0.000 1.055 143 G HN 0.062 nan 8.290 nan 0.000 0.536 144 K N -0.434 119.981 120.400 0.025 0.000 2.295 144 K HA 0.467 4.787 4.320 -0.000 0.000 0.239 144 K C -0.801 175.817 176.600 0.029 0.000 0.991 144 K CA -0.687 55.616 56.287 0.027 0.000 0.845 144 K CB 2.332 34.850 32.500 0.030 0.000 1.197 144 K HN 0.288 nan 8.250 nan 0.000 0.441 145 K N 1.654 122.071 120.400 0.030 0.000 2.324 145 K HA 0.363 4.682 4.320 -0.000 0.000 0.253 145 K C -0.985 175.638 176.600 0.038 0.000 0.932 145 K CA -0.976 55.329 56.287 0.030 0.000 0.799 145 K CB 1.485 33.999 32.500 0.022 0.000 1.154 145 K HN 0.402 nan 8.250 nan 0.000 0.425 146 N N 2.541 121.268 118.700 0.045 0.000 2.424 146 N HA 0.435 5.175 4.740 -0.000 0.000 0.271 146 N C -0.924 174.600 175.510 0.023 0.000 0.985 146 N CA -0.354 52.726 53.050 0.049 0.000 0.921 146 N CB 1.102 39.624 38.487 0.059 0.000 1.149 146 N HN 0.435 nan 8.380 nan 0.000 0.492 147 I N 2.705 123.246 120.570 -0.049 0.000 2.410 147 I HA 0.270 4.440 4.170 -0.000 0.000 0.286 147 I C -0.976 175.054 176.117 -0.144 0.000 1.009 147 I CA -0.715 60.560 61.300 -0.041 0.000 1.111 147 I CB 1.040 39.019 38.000 -0.035 0.000 1.262 147 I HN 0.357 nan 8.210 nan 0.000 0.443 148 Y N 6.812 127.109 120.300 -0.004 0.000 2.402 148 Y HA 0.440 4.990 4.550 -0.000 0.000 0.332 148 Y C 0.432 176.354 175.900 0.036 0.000 0.960 148 Y CA -0.429 57.698 58.100 0.045 0.000 1.228 148 Y CB 1.133 39.591 38.460 -0.003 0.000 1.120 148 Y HN 0.475 nan 8.280 nan 0.000 0.491 149 L N 2.826 124.123 121.223 0.124 0.000 3.267 149 L HA 0.460 4.800 4.340 -0.000 0.000 0.289 149 L C 0.786 177.704 176.870 0.079 0.000 1.260 149 L CA -0.448 54.445 54.840 0.088 0.000 1.034 149 L CB 0.272 42.359 42.059 0.047 0.000 1.413 149 L HN 0.673 nan 8.230 nan 0.000 0.594 150 A N 0.313 123.195 122.820 0.103 0.000 2.561 150 A HA 0.075 4.394 4.320 -0.000 0.000 0.234 150 A C 0.900 178.522 177.584 0.064 0.000 1.055 150 A CA 0.446 52.531 52.037 0.080 0.000 0.756 150 A CB -0.126 18.932 19.000 0.096 0.000 0.986 150 A HN 0.606 nan 8.150 nan 0.000 0.505 151 N N 0.667 119.399 118.700 0.052 0.000 2.699 151 N HA -0.138 4.602 4.740 -0.000 0.000 0.257 151 N C -0.530 175.011 175.510 0.051 0.000 1.077 151 N CA 1.216 54.293 53.050 0.045 0.000 0.702 151 N CB -1.227 37.276 38.487 0.028 0.000 0.886 151 N HN 0.821 nan 8.380 nan 0.000 0.549 152 N N -0.012 118.725 118.700 0.061 0.000 3.439 152 N HA 0.401 5.141 4.740 -0.000 0.000 0.343 152 N C -0.259 175.296 175.510 0.074 0.000 1.597 152 N CA -0.493 52.594 53.050 0.062 0.000 0.733 152 N CB 0.526 39.047 38.487 0.057 0.000 1.973 152 N HN 0.022 nan 8.380 nan 0.000 0.646 153 K N 1.069 121.511 120.400 0.070 0.000 2.758 153 K HA 0.367 4.687 4.320 -0.000 0.000 0.208 153 K C -0.250 176.390 176.600 0.067 0.000 1.091 153 K CA -0.377 55.953 56.287 0.072 0.000 1.059 153 K CB 0.256 32.794 32.500 0.064 0.000 0.801 153 K HN 0.402 nan 8.250 nan 0.000 0.470 154 I N 2.222 122.831 120.570 0.066 0.000 2.648 154 I HA -0.041 4.129 4.170 -0.000 0.000 0.284 154 I C 1.703 177.862 176.117 0.070 0.000 1.153 154 I CA 0.748 62.083 61.300 0.058 0.000 1.426 154 I CB 0.767 38.796 38.000 0.049 0.000 1.381 154 I HN 0.231 nan 8.210 nan 0.000 0.571 155 T N 2.902 117.492 114.554 0.061 0.000 2.964 155 T HA 0.374 4.724 4.350 -0.000 0.000 0.250 155 T C 0.580 175.317 174.700 0.061 0.000 0.982 155 T CA -0.087 62.054 62.100 0.069 0.000 0.959 155 T CB 0.731 69.633 68.868 0.057 0.000 1.141 155 T HN 0.415 nan 8.240 nan 0.000 0.494 156 M N 0.110 119.737 119.600 0.046 0.000 2.618 156 M HA 0.472 4.952 4.480 -0.000 0.000 0.281 156 M C 0.056 176.372 176.300 0.027 0.000 1.267 156 M CA -0.738 54.582 55.300 0.033 0.000 0.845 156 M CB 2.712 35.330 32.600 0.029 0.000 1.732 156 M HN -0.115 nan 8.290 nan 0.000 0.461 157 L N 0.707 121.941 121.223 0.019 0.000 2.131 157 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 157 L C 2.342 179.227 176.870 0.025 0.000 1.092 157 L CA 1.488 56.343 54.840 0.024 0.000 0.759 157 L CB -0.614 41.465 42.059 0.033 0.000 0.903 157 L HN 0.698 nan 8.230 nan 0.000 0.435 158 R N -0.635 119.879 120.500 0.023 0.000 2.293 158 R HA -0.138 4.201 4.340 -0.000 0.000 0.219 158 R C 1.107 177.421 176.300 0.024 0.000 1.091 158 R CA 1.187 57.301 56.100 0.023 0.000 1.004 158 R CB -0.567 29.745 30.300 0.021 0.000 0.865 158 R HN 0.255 nan 8.270 nan 0.000 0.469 159 D N 0.945 121.361 120.400 0.026 0.000 2.218 159 D HA -0.055 4.585 4.640 -0.000 0.000 0.204 159 D C 0.121 176.436 176.300 0.025 0.000 0.976 159 D CA 0.873 54.890 54.000 0.027 0.000 0.853 159 D CB -0.025 40.794 40.800 0.031 0.000 0.939 159 D HN 0.117 nan 8.370 nan 0.000 0.481 160 L N 2.177 123.414 121.223 0.023 0.000 2.349 160 L HA 0.153 4.493 4.340 -0.000 0.000 0.275 160 L C 0.624 177.507 176.870 0.021 0.000 1.115 160 L CA -0.614 54.238 54.840 0.021 0.000 0.820 160 L CB 0.880 42.950 42.059 0.018 0.000 1.135 160 L HN -0.059 nan 8.230 nan 0.000 0.445 161 D N 2.003 122.414 120.400 0.019 0.000 2.433 161 D HA 0.048 4.688 4.640 -0.000 0.000 0.255 161 D C 0.731 177.042 176.300 0.018 0.000 1.226 161 D CA -0.363 53.648 54.000 0.018 0.000 1.015 161 D CB 0.646 41.456 40.800 0.016 0.000 1.091 161 D HN 0.398 nan 8.370 nan 0.000 0.527 162 E N 0.513 120.724 120.200 0.017 0.000 2.065 162 E HA -0.163 4.187 4.350 -0.000 0.000 0.201 162 E C 2.009 178.620 176.600 0.018 0.000 1.016 162 E CA 1.777 58.187 56.400 0.017 0.000 0.818 162 E CB -0.963 28.745 29.700 0.015 0.000 0.749 162 E HN 0.776 nan 8.360 nan 0.000 0.453 163 G N 0.736 109.546 108.800 0.016 0.000 2.469 163 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.219 163 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.219 163 G C 1.889 176.799 174.900 0.018 0.000 1.150 163 G CA 1.199 46.309 45.100 0.017 0.000 0.763 163 G HN 0.334 nan 8.290 nan 0.000 0.561 164 c N -0.170 118.440 118.600 0.017 0.000 2.432 164 c HA 0.144 4.714 4.570 -0.000 0.000 0.282 164 c C 2.519 176.619 174.090 0.015 0.000 1.388 164 c CA 0.292 56.630 56.329 0.016 0.000 1.777 164 c CB -0.725 41.795 42.510 0.016 0.000 1.882 164 c HN 0.401 nan 8.230 nan 0.000 0.520 165 R N 0.151 120.663 120.500 0.020 0.000 2.427 165 R HA 0.103 4.443 4.340 -0.000 0.000 0.262 165 R C 0.534 176.852 176.300 0.030 0.000 0.943 165 R CA -0.013 56.103 56.100 0.026 0.000 1.081 165 R CB 0.227 30.547 30.300 0.034 0.000 1.166 165 R HN 0.284 nan 8.270 nan 0.000 0.534 166 S N 0.533 116.248 115.700 0.025 0.000 2.442 166 S HA 0.233 4.702 4.470 -0.000 0.000 0.297 166 S C 0.153 174.767 174.600 0.024 0.000 1.131 166 S CA -0.506 57.709 58.200 0.025 0.000 1.092 166 S CB 0.423 63.635 63.200 0.021 0.000 0.998 166 S HN 0.376 nan 8.310 nan 0.000 0.478 167 R N 1.379 121.896 120.500 0.027 0.000 3.525 167 R HA -0.115 4.225 4.340 -0.000 0.000 0.276 167 R C -0.562 175.752 176.300 0.022 0.000 1.116 167 R CA 0.454 56.569 56.100 0.026 0.000 0.745 167 R CB -2.439 27.874 30.300 0.023 0.000 1.185 167 R HN 0.444 nan 8.270 nan 0.000 0.454 168 V N 0.911 120.836 119.914 0.017 0.000 2.614 168 V HA -0.013 4.107 4.120 -0.000 0.000 0.291 168 V C 1.580 177.676 176.094 0.003 0.000 1.049 168 V CA 0.409 62.712 62.300 0.005 0.000 1.038 168 V CB 1.610 33.422 31.823 -0.018 0.000 0.980 168 V HN 0.360 nan 8.190 nan 0.000 0.481 169 Q N 3.665 123.480 119.800 0.025 0.000 2.390 169 Q HA 0.143 4.483 4.340 -0.000 0.000 0.216 169 Q C -0.270 175.790 176.000 0.100 0.000 0.916 169 Q CA 0.184 56.017 55.803 0.051 0.000 0.911 169 Q CB 0.654 29.437 28.738 0.075 0.000 1.035 169 Q HN 0.776 nan 8.270 nan 0.000 0.541 170 Y N 0.490 120.750 120.300 -0.067 0.000 2.406 170 Y HA 0.524 5.073 4.550 -0.000 0.000 0.340 170 Y C -1.950 173.824 175.900 -0.209 0.000 0.975 170 Y CA -1.318 56.713 58.100 -0.115 0.000 1.056 170 Y CB 1.764 40.119 38.460 -0.175 0.000 1.210 170 Y HN 0.087 nan 8.280 nan 0.000 0.448 171 L N 6.721 127.547 121.223 -0.661 0.000 2.446 171 L HA 0.457 4.797 4.340 -0.000 0.000 0.268 171 L C -1.897 174.601 176.870 -0.620 0.000 0.975 171 L CA -0.356 54.196 54.840 -0.479 0.000 0.848 171 L CB 1.509 43.411 42.059 -0.261 0.000 1.225 171 L HN 0.727 nan 8.230 nan 0.000 0.410 172 D N 4.685 124.785 120.400 -0.499 0.000 2.427 172 D HA 0.363 5.003 4.640 -0.000 0.000 0.226 172 D C -0.033 176.198 176.300 -0.115 0.000 1.076 172 D CA 0.060 53.879 54.000 -0.302 0.000 0.849 172 D CB 0.970 41.685 40.800 -0.142 0.000 1.052 172 D HN 0.652 nan 8.370 nan 0.000 0.515 173 L N 3.572 124.742 121.223 -0.088 0.000 3.014 173 L HA 0.171 4.510 4.340 -0.000 0.000 0.263 173 L C 0.786 177.658 176.870 0.003 0.000 1.207 173 L CA -0.505 54.318 54.840 -0.027 0.000 1.017 173 L CB 0.003 42.045 42.059 -0.028 0.000 1.360 173 L HN 0.296 nan 8.230 nan 0.000 0.560 174 K N 0.586 120.992 120.400 0.010 0.000 2.440 174 K HA 0.152 4.471 4.320 -0.000 0.000 0.270 174 K C 0.493 177.128 176.600 0.059 0.000 0.980 174 K CA -0.316 56.001 56.287 0.050 0.000 0.953 174 K CB 0.704 33.252 32.500 0.080 0.000 0.925 174 K HN 0.082 nan 8.250 nan 0.000 0.497 175 L N 0.261 121.529 121.223 0.074 0.000 3.634 175 L HA -0.300 4.040 4.340 -0.000 0.000 0.423 175 L C -0.131 176.782 176.870 0.071 0.000 1.253 175 L CA 0.293 55.166 54.840 0.054 0.000 0.885 175 L CB -1.801 40.271 42.059 0.022 0.000 1.789 175 L HN 0.831 nan 8.230 nan 0.000 0.904 176 N N 0.261 119.010 118.700 0.082 0.000 3.084 176 N HA 0.394 5.134 4.740 -0.000 0.000 0.336 176 N C 0.123 175.767 175.510 0.224 0.000 1.391 176 N CA -0.549 52.572 53.050 0.119 0.000 0.712 176 N CB 0.516 39.055 38.487 0.087 0.000 1.248 176 N HN 0.256 nan 8.380 nan 0.000 0.545 177 E N 0.634 120.973 120.200 0.231 0.000 3.306 177 E HA 0.323 4.673 4.350 -0.000 0.000 0.197 177 E C -0.691 176.071 176.600 0.270 0.000 0.980 177 E CA -0.077 56.529 56.400 0.343 0.000 1.259 177 E CB 0.485 30.278 29.700 0.155 0.000 1.112 177 E HN 0.383 nan 8.360 nan 0.000 0.458 178 I N 2.552 123.255 120.570 0.221 0.000 2.471 178 I HA -0.030 4.140 4.170 -0.000 0.000 0.286 178 I C 0.934 177.148 176.117 0.163 0.000 1.079 178 I CA 0.229 61.612 61.300 0.139 0.000 1.398 178 I CB 0.574 38.618 38.000 0.074 0.000 1.403 178 I HN 0.145 nan 8.210 nan 0.000 0.530 179 D N 2.104 122.589 120.400 0.142 0.000 2.433 179 D HA 0.084 4.723 4.640 -0.000 0.000 0.211 179 D C 0.401 176.819 176.300 0.196 0.000 1.114 179 D CA 0.002 54.105 54.000 0.171 0.000 0.837 179 D CB 0.657 41.588 40.800 0.219 0.000 0.984 179 D HN 0.413 nan 8.370 nan 0.000 0.505 180 T N -0.650 113.973 114.554 0.115 0.000 2.942 180 T HA 0.488 4.838 4.350 -0.000 0.000 0.327 180 T C -2.053 172.626 174.700 -0.034 0.000 1.360 180 T CA -0.586 61.553 62.100 0.065 0.000 1.055 180 T CB 1.763 70.681 68.868 0.084 0.000 1.261 180 T HN -0.181 nan 8.240 nan 0.000 0.485 181 V N 4.758 124.603 119.914 -0.116 0.000 2.444 181 V HA 0.572 4.692 4.120 -0.000 0.000 0.294 181 V C -0.344 175.588 176.094 -0.269 0.000 1.022 181 V CA -0.970 61.220 62.300 -0.183 0.000 0.850 181 V CB 1.659 33.320 31.823 -0.270 0.000 0.992 181 V HN 0.817 nan 8.190 nan 0.000 0.426 182 N N 3.969 122.571 118.700 -0.164 0.000 2.558 182 N HA 0.331 5.071 4.740 -0.000 0.000 0.242 182 N C 0.477 176.002 175.510 0.024 0.000 0.979 182 N CA -0.562 52.414 53.050 -0.124 0.000 0.931 182 N CB 0.747 39.191 38.487 -0.072 0.000 1.122 182 N HN 0.403 nan 8.380 nan 0.000 0.508 183 F N 2.055 121.996 119.950 -0.015 0.000 2.250 183 F HA -0.054 4.473 4.527 -0.000 0.000 0.301 183 F C 2.254 178.070 175.800 0.027 0.000 1.077 183 F CA 0.857 58.891 58.000 0.056 0.000 1.348 183 F CB -0.912 38.107 39.000 0.033 0.000 1.040 183 F HN 0.655 nan 8.300 nan 0.000 0.509 184 A N -0.235 122.679 122.820 0.157 0.000 2.070 184 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 184 A C 2.125 179.748 177.584 0.065 0.000 1.159 184 A CA 1.324 53.397 52.037 0.060 0.000 0.656 184 A CB -0.507 18.505 19.000 0.020 0.000 0.800 184 A HN 0.294 nan 8.150 nan 0.000 0.453 185 E N -0.190 120.063 120.200 0.089 0.000 2.265 185 E HA -0.093 4.257 4.350 -0.000 0.000 0.196 185 E C 1.071 177.729 176.600 0.096 0.000 0.996 185 E CA 0.711 57.155 56.400 0.073 0.000 0.832 185 E CB -0.185 29.553 29.700 0.063 0.000 0.756 185 E HN 0.675 nan 8.360 nan 0.000 0.491 186 L N 0.257 121.577 121.223 0.161 0.000 2.741 186 L HA 0.233 4.572 4.340 -0.000 0.000 0.237 186 L C 1.978 178.949 176.870 0.170 0.000 1.178 186 L CA -0.229 54.728 54.840 0.196 0.000 0.973 186 L CB 0.004 42.251 42.059 0.312 0.000 1.255 186 L HN -0.032 nan 8.230 nan 0.000 0.498 187 A N 0.827 123.686 122.820 0.065 0.000 1.917 187 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 187 A C 2.349 179.941 177.584 0.013 0.000 1.182 187 A CA 1.959 53.990 52.037 -0.010 0.000 0.633 187 A CB -0.325 18.661 19.000 -0.024 0.000 0.819 187 A HN 0.428 nan 8.150 nan 0.000 0.448 188 A N -1.236 121.605 122.820 0.035 0.000 2.235 188 A HA 0.268 4.588 4.320 -0.000 0.000 0.208 188 A C 1.618 179.231 177.584 0.047 0.000 1.172 188 A CA 1.169 53.224 52.037 0.030 0.000 0.786 188 A CB -0.285 18.730 19.000 0.025 0.000 0.804 188 A HN 0.343 nan 8.150 nan 0.000 0.479 189 S N -0.541 115.211 115.700 0.085 0.000 2.663 189 S HA 0.040 4.509 4.470 -0.000 0.000 0.243 189 S C 1.700 176.402 174.600 0.170 0.000 1.009 189 S CA 0.377 58.639 58.200 0.102 0.000 0.988 189 S CB 0.180 63.433 63.200 0.088 0.000 0.896 189 S HN 0.811 nan 8.310 nan 0.000 0.502 190 S N 1.767 117.544 115.700 0.128 0.000 2.419 190 S HA -0.122 4.347 4.470 -0.000 0.000 0.235 190 S C 0.877 175.539 174.600 0.102 0.000 1.019 190 S CA 1.232 59.491 58.200 0.098 0.000 0.982 190 S CB -0.222 62.920 63.200 -0.097 0.000 0.789 190 S HN 0.314 nan 8.310 nan 0.000 0.490 191 D N 0.751 121.188 120.400 0.061 0.000 2.369 191 D HA 0.172 4.812 4.640 -0.000 0.000 0.211 191 D C 1.602 177.926 176.300 0.041 0.000 1.077 191 D CA 1.113 55.137 54.000 0.040 0.000 0.842 191 D CB 0.598 41.410 40.800 0.019 0.000 0.947 191 D HN 0.750 nan 8.370 nan 0.000 0.509 192 T N -2.495 112.089 114.554 0.049 0.000 2.964 192 T HA 0.150 4.500 4.350 -0.000 0.000 0.250 192 T C 0.690 175.395 174.700 0.009 0.000 0.982 192 T CA -0.354 61.763 62.100 0.030 0.000 0.959 192 T CB 0.196 69.081 68.868 0.029 0.000 1.141 192 T HN -0.086 nan 8.240 nan 0.000 0.494 193 L N 2.703 123.926 121.223 -0.001 0.000 2.477 193 L HA 0.329 4.669 4.340 -0.000 0.000 0.272 193 L C 0.872 177.656 176.870 -0.144 0.000 1.157 193 L CA 0.627 55.407 54.840 -0.100 0.000 0.889 193 L CB 0.418 42.335 42.059 -0.237 0.000 1.158 193 L HN 0.209 nan 8.230 nan 0.000 0.473 194 E N 3.434 123.543 120.200 -0.151 0.000 2.364 194 E HA 0.185 4.535 4.350 -0.000 0.000 0.203 194 E C -0.489 175.765 176.600 -0.577 0.000 0.888 194 E CA 0.067 56.287 56.400 -0.299 0.000 0.989 194 E CB 0.459 30.031 29.700 -0.213 0.000 0.985 194 E HN 0.593 nan 8.360 nan 0.000 0.499 195 H N 0.208 119.194 119.070 -0.139 0.000 2.782 195 H HA 0.369 4.924 4.556 -0.000 0.000 0.347 195 H C -1.450 173.652 175.328 -0.377 0.000 1.038 195 H CA -0.780 55.139 56.048 -0.215 0.000 1.255 195 H CB 2.315 31.989 29.762 -0.147 0.000 1.623 195 H HN -0.059 nan 8.280 nan 0.000 0.525 196 L N 3.786 124.881 121.223 -0.214 0.000 2.406 196 L HA 0.359 4.699 4.340 -0.000 0.000 0.270 196 L C -0.898 175.876 176.870 -0.159 0.000 0.982 196 L CA -0.452 54.243 54.840 -0.241 0.000 0.843 196 L CB 1.327 43.243 42.059 -0.239 0.000 1.225 196 L HN 0.505 nan 8.230 nan 0.000 0.412 197 N N 5.151 123.726 118.700 -0.207 0.000 2.446 197 N HA 0.437 5.177 4.740 -0.000 0.000 0.265 197 N C -0.594 174.873 175.510 -0.072 0.000 0.975 197 N CA -0.258 52.720 53.050 -0.120 0.000 0.928 197 N CB 1.182 39.576 38.487 -0.155 0.000 1.160 197 N HN 0.759 nan 8.380 nan 0.000 0.495 198 L N 2.491 123.701 121.223 -0.021 0.000 3.168 198 L HA 0.202 4.542 4.340 -0.000 0.000 0.277 198 L C 0.847 177.702 176.870 -0.025 0.000 1.245 198 L CA -0.321 54.510 54.840 -0.015 0.000 1.035 198 L CB 0.173 42.232 42.059 0.000 0.000 1.399 198 L HN 0.563 nan 8.230 nan 0.000 0.580 199 Q N -0.587 119.204 119.800 -0.015 0.000 2.421 199 Q HA 0.004 4.344 4.340 -0.000 0.000 0.255 199 Q C -0.633 175.351 176.000 -0.026 0.000 1.013 199 Q CA -0.370 55.388 55.803 -0.074 0.000 0.895 199 Q CB 0.286 29.008 28.738 -0.028 0.000 1.271 199 Q HN 0.208 nan 8.270 nan 0.000 0.460 200 Y N 0.112 120.335 120.300 -0.129 0.000 3.027 200 Y HA -0.296 4.254 4.550 -0.000 0.000 0.195 200 Y C -0.303 175.402 175.900 -0.324 0.000 1.381 200 Y CA 0.956 58.926 58.100 -0.218 0.000 1.015 200 Y CB -1.833 36.541 38.460 -0.143 0.000 1.329 200 Y HN 0.714 nan 8.280 nan 0.000 0.462 201 N N -0.697 117.822 118.700 -0.302 0.000 3.223 201 N HA 0.595 5.335 4.740 -0.000 0.000 0.350 201 N C -0.203 174.838 175.510 -0.782 0.000 1.425 201 N CA -0.425 52.388 53.050 -0.395 0.000 0.668 201 N CB 0.438 38.870 38.487 -0.092 0.000 1.435 201 N HN 0.044 nan 8.380 nan 0.000 0.569 202 F N 0.701 120.604 119.950 -0.078 0.000 2.677 202 F HA 0.488 5.015 4.527 -0.000 0.000 0.388 202 F C -0.155 175.488 175.800 -0.261 0.000 1.400 202 F CA -0.331 57.565 58.000 -0.173 0.000 1.162 202 F CB 0.301 39.212 39.000 -0.150 0.000 1.135 202 F HN 0.057 nan 8.300 nan 0.000 0.516 203 I N 0.986 121.506 120.570 -0.084 0.000 2.436 203 I HA -0.020 4.150 4.170 -0.000 0.000 0.289 203 I C 0.792 176.862 176.117 -0.078 0.000 1.083 203 I CA 0.096 61.369 61.300 -0.045 0.000 1.372 203 I CB 0.499 38.482 38.000 -0.029 0.000 1.408 203 I HN 0.311 nan 8.210 nan 0.000 0.516 204 Y N 3.818 124.149 120.300 0.051 0.000 2.206 204 Y HA -0.091 4.459 4.550 -0.000 0.000 0.292 204 Y C 0.925 176.848 175.900 0.037 0.000 1.123 204 Y CA 0.663 58.786 58.100 0.038 0.000 1.142 204 Y CB 0.062 38.537 38.460 0.025 0.000 1.006 204 Y HN 0.596 nan 8.280 nan 0.000 0.518 205 D N -1.902 118.623 120.400 0.208 0.000 2.609 205 D HA 0.412 5.052 4.640 -0.000 0.000 0.239 205 D C -1.498 174.805 176.300 0.004 0.000 1.229 205 D CA -0.581 53.497 54.000 0.129 0.000 0.808 205 D CB 1.945 42.844 40.800 0.165 0.000 1.448 205 D HN -0.195 nan 8.370 nan 0.000 0.433 206 V N 0.528 120.396 119.914 -0.078 0.000 2.555 206 V HA 0.591 4.711 4.120 -0.000 0.000 0.302 206 V C -0.120 175.799 176.094 -0.292 0.000 1.038 206 V CA -0.651 61.448 62.300 -0.335 0.000 0.887 206 V CB 1.636 33.090 31.823 -0.615 0.000 0.991 206 V HN 0.455 nan 8.190 nan 0.000 0.434 207 K N 1.844 122.040 120.400 -0.339 0.000 2.444 207 K HA 0.873 5.193 4.320 -0.000 0.000 0.252 207 K C -0.008 176.491 176.600 -0.168 0.000 0.993 207 K CA -0.019 56.159 56.287 -0.182 0.000 0.847 207 K CB 2.080 34.516 32.500 -0.108 0.000 1.340 207 K HN 1.221 nan 8.250 nan 0.000 0.446 208 G N 0.913 109.689 108.800 -0.039 0.000 2.650 208 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.686 208 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.686 208 G C -1.482 173.473 174.900 0.093 0.000 1.205 208 G CA -0.795 44.324 45.100 0.032 0.000 0.781 208 G HN 0.403 nan 8.290 nan 0.000 0.648 209 Q N -0.613 119.205 119.800 0.030 0.000 2.320 209 Q HA 0.655 4.995 4.340 -0.000 0.000 0.268 209 Q C -0.246 175.672 176.000 -0.137 0.000 1.023 209 Q CA -0.320 55.467 55.803 -0.027 0.000 0.744 209 Q CB 1.867 30.589 28.738 -0.027 0.000 1.246 209 Q HN 1.925 nan 8.270 nan 0.000 0.462 210 V N 0.544 120.275 119.914 -0.305 0.000 2.841 210 V HA 0.699 4.819 4.120 -0.000 0.000 0.310 210 V C -0.616 175.089 176.094 -0.648 0.000 1.090 210 V CA -1.058 60.925 62.300 -0.529 0.000 0.930 210 V CB 2.035 33.368 31.823 -0.818 0.000 1.014 210 V HN 0.335 nan 8.190 nan 0.000 0.425 211 V N 4.556 124.202 119.914 -0.445 0.000 2.352 211 V HA 0.293 4.413 4.120 -0.000 0.000 0.253 211 V C -0.218 175.690 176.094 -0.310 0.000 1.083 211 V CA 0.189 62.307 62.300 -0.303 0.000 0.993 211 V CB -0.436 31.290 31.823 -0.161 0.000 1.111 211 V HN 0.707 nan 8.190 nan 0.000 0.490 212 F N 3.798 123.664 119.950 -0.140 0.000 2.619 212 F HA 0.377 4.904 4.527 -0.000 0.000 0.350 212 F C 1.506 177.252 175.800 -0.090 0.000 1.259 212 F CA -0.506 57.412 58.000 -0.137 0.000 1.204 212 F CB 0.264 39.142 39.000 -0.202 0.000 1.556 212 F HN 0.564 nan 8.300 nan 0.000 0.650 213 A N 2.318 125.185 122.820 0.079 0.000 2.070 213 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 213 A C 1.985 179.594 177.584 0.042 0.000 1.159 213 A CA 1.394 53.455 52.037 0.040 0.000 0.656 213 A CB -0.235 18.775 19.000 0.016 0.000 0.800 213 A HN 0.600 nan 8.150 nan 0.000 0.453 214 K N -1.244 119.183 120.400 0.045 0.000 2.413 214 K HA 0.251 4.571 4.320 -0.000 0.000 0.204 214 K C -0.573 176.005 176.600 -0.037 0.000 1.041 214 K CA -0.485 55.806 56.287 0.008 0.000 1.082 214 K CB 0.292 32.793 32.500 0.003 0.000 0.871 214 K HN 0.319 nan 8.250 nan 0.000 0.535 215 L N 1.838 123.047 121.223 -0.023 0.000 2.477 215 L HA -0.010 4.330 4.340 -0.000 0.000 0.272 215 L C 0.738 177.565 176.870 -0.071 0.000 1.157 215 L CA 0.783 55.561 54.840 -0.103 0.000 0.889 215 L CB 0.673 42.672 42.059 -0.099 0.000 1.158 215 L HN -0.108 nan 8.230 nan 0.000 0.473 216 K N 1.432 121.729 120.400 -0.172 0.000 2.262 216 K HA 0.204 4.524 4.320 -0.000 0.000 0.200 216 K C 0.084 176.694 176.600 0.016 0.000 1.058 216 K CA 0.952 57.181 56.287 -0.097 0.000 0.974 216 K CB 0.379 32.751 32.500 -0.215 0.000 0.910 216 K HN 0.784 nan 8.250 nan 0.000 0.484 217 T N -1.004 113.517 114.554 -0.054 0.000 2.886 217 T HA 0.647 4.997 4.350 -0.000 0.000 0.292 217 T C -1.350 173.427 174.700 0.128 0.000 1.012 217 T CA -0.914 61.273 62.100 0.145 0.000 0.982 217 T CB 1.493 70.411 68.868 0.084 0.000 1.018 217 T HN -0.067 nan 8.240 nan 0.000 0.451 218 L N 2.386 123.795 121.223 0.309 0.000 2.446 218 L HA 0.652 4.992 4.340 -0.000 0.000 0.268 218 L C -1.673 175.424 176.870 0.378 0.000 0.975 218 L CA -0.310 54.672 54.840 0.237 0.000 0.848 218 L CB 1.860 44.053 42.059 0.222 0.000 1.225 218 L HN 0.826 nan 8.230 nan 0.000 0.410 219 D N 4.718 125.283 120.400 0.275 0.000 2.414 219 D HA 0.363 5.003 4.640 -0.000 0.000 0.232 219 D C -0.079 176.306 176.300 0.143 0.000 1.070 219 D CA 0.056 54.244 54.000 0.313 0.000 0.839 219 D CB 1.269 42.208 40.800 0.231 0.000 1.079 219 D HN 0.670 nan 8.370 nan 0.000 0.521 220 L N 2.552 123.841 121.223 0.109 0.000 3.066 220 L HA 0.145 4.485 4.340 -0.000 0.000 0.265 220 L C 0.678 177.510 176.870 -0.063 0.000 1.232 220 L CA -0.237 54.624 54.840 0.035 0.000 1.031 220 L CB 0.310 42.430 42.059 0.101 0.000 1.379 220 L HN 0.282 nan 8.230 nan 0.000 0.563 221 S N -1.524 114.125 115.700 -0.084 0.000 2.579 221 S HA 0.214 4.684 4.470 -0.000 0.000 0.275 221 S C 0.799 175.187 174.600 -0.353 0.000 1.345 221 S CA -0.261 57.828 58.200 -0.185 0.000 1.031 221 S CB 1.158 64.277 63.200 -0.135 0.000 0.892 221 S HN 0.248 nan 8.310 nan 0.000 0.529 222 S N 1.870 117.344 115.700 -0.376 0.000 3.697 222 S HA -0.119 4.350 4.470 -0.000 0.000 0.388 222 S C -0.037 174.345 174.600 -0.363 0.000 0.941 222 S CA 0.508 58.432 58.200 -0.461 0.000 1.247 222 S CB -2.019 60.580 63.200 -1.001 0.000 0.904 222 S HN 0.838 nan 8.310 nan 0.000 0.518 223 N N 0.593 119.142 118.700 -0.253 0.000 3.369 223 N HA 0.431 5.171 4.740 -0.000 0.000 0.362 223 N C 0.119 175.526 175.510 -0.172 0.000 1.523 223 N CA -0.776 52.145 53.050 -0.215 0.000 0.684 223 N CB 0.665 39.056 38.487 -0.160 0.000 1.796 223 N HN 0.187 nan 8.380 nan 0.000 0.641 224 K N 0.773 121.079 120.400 -0.156 0.000 2.792 224 K HA 0.413 4.733 4.320 -0.000 0.000 0.207 224 K C -0.389 176.183 176.600 -0.047 0.000 1.103 224 K CA -0.111 56.097 56.287 -0.132 0.000 1.048 224 K CB 0.367 32.715 32.500 -0.254 0.000 0.777 224 K HN 0.268 nan 8.250 nan 0.000 0.468 225 L N 0.829 122.028 121.223 -0.041 0.000 2.456 225 L HA 0.052 4.392 4.340 -0.000 0.000 0.272 225 L C 1.222 178.099 176.870 0.012 0.000 1.189 225 L CA 0.014 54.863 54.840 0.016 0.000 0.846 225 L CB 0.811 42.870 42.059 0.000 0.000 1.111 225 L HN 0.274 nan 8.230 nan 0.000 0.475 226 A N 3.393 126.264 122.820 0.086 0.000 2.259 226 A HA 0.204 4.524 4.320 -0.000 0.000 0.213 226 A C 0.056 177.748 177.584 0.181 0.000 1.209 226 A CA 0.167 52.262 52.037 0.097 0.000 0.910 226 A CB 0.467 19.543 19.000 0.127 0.000 0.946 226 A HN 0.500 nan 8.150 nan 0.000 0.497 227 F N -0.330 119.603 119.950 -0.027 0.000 2.557 227 F HA 0.595 5.122 4.527 -0.000 0.000 0.316 227 F C -0.531 175.214 175.800 -0.092 0.000 1.141 227 F CA -1.462 56.472 58.000 -0.111 0.000 0.922 227 F CB 1.781 40.611 39.000 -0.284 0.000 1.194 227 F HN -0.006 nan 8.300 nan 0.000 0.443 228 M N 6.410 125.646 119.600 -0.606 0.000 2.923 228 M HA 0.402 4.882 4.480 -0.000 0.000 0.311 228 M C 0.219 175.887 176.300 -1.054 0.000 1.376 228 M CA -0.089 54.754 55.300 -0.763 0.000 1.468 228 M CB -0.576 31.580 32.600 -0.739 0.000 1.151 228 M HN 0.795 nan 8.290 nan 0.000 0.517 229 G N 2.718 110.918 108.800 -1.001 0.000 2.525 229 G HA2 0.354 4.314 3.960 -0.000 0.000 0.287 229 G HA3 0.354 4.314 3.960 -0.000 0.000 0.287 229 G C -1.984 172.805 174.900 -0.185 0.000 1.350 229 G CA -0.929 43.518 45.100 -1.087 0.000 1.039 229 G HN 0.473 nan 8.290 nan 0.000 0.513 230 P HA -0.131 nan 4.420 nan 0.000 0.221 230 P C 1.463 178.799 177.300 0.060 0.000 1.145 230 P CA 1.280 64.410 63.100 0.050 0.000 0.795 230 P CB 0.072 31.826 31.700 0.091 0.000 0.775 231 E N 0.030 120.257 120.200 0.045 0.000 2.267 231 E HA -0.188 4.161 4.350 -0.000 0.000 0.197 231 E C 1.399 178.016 176.600 0.029 0.000 0.998 231 E CA 1.043 57.449 56.400 0.011 0.000 0.830 231 E CB -1.324 28.297 29.700 -0.132 0.000 0.751 231 E HN 0.278 nan 8.360 nan 0.000 0.491 232 F N 1.125 121.123 119.950 0.081 0.000 2.748 232 F HA 0.038 4.565 4.527 -0.000 0.000 0.299 232 F C 2.427 178.214 175.800 -0.022 0.000 1.154 232 F CA 0.464 58.534 58.000 0.116 0.000 1.446 232 F CB -0.029 39.024 39.000 0.089 0.000 1.112 232 F HN 0.023 nan 8.300 nan 0.000 0.584 233 Q N 0.307 120.134 119.800 0.045 0.000 2.291 233 Q HA -0.133 4.207 4.340 -0.000 0.000 0.206 233 Q C 2.079 178.038 176.000 -0.067 0.000 0.976 233 Q CA 1.509 57.267 55.803 -0.075 0.000 0.875 233 Q CB -0.401 28.302 28.738 -0.060 0.000 0.927 233 Q HN 0.205 nan 8.270 nan 0.000 0.450 234 S N -0.528 115.145 115.700 -0.045 0.000 2.419 234 S HA -0.080 4.390 4.470 -0.000 0.000 0.235 234 S C 1.317 175.918 174.600 0.001 0.000 1.019 234 S CA 0.974 59.095 58.200 -0.132 0.000 0.982 234 S CB -0.116 62.903 63.200 -0.301 0.000 0.789 234 S HN 0.512 nan 8.310 nan 0.000 0.490 235 A N 0.226 123.088 122.820 0.071 0.000 2.545 235 A HA 0.744 5.064 4.320 -0.000 0.000 0.277 235 A C 1.685 179.378 177.584 0.181 0.000 1.301 235 A CA 0.388 52.527 52.037 0.171 0.000 0.935 235 A CB -0.331 18.846 19.000 0.295 0.000 1.093 235 A HN 0.358 nan 8.150 nan 0.000 0.519 236 A N -0.358 122.456 122.820 -0.011 0.000 2.076 236 A HA 0.106 4.426 4.320 -0.000 0.000 0.220 236 A C 1.913 179.566 177.584 0.116 0.000 1.160 236 A CA 1.689 53.639 52.037 -0.145 0.000 0.653 236 A CB -0.452 18.430 19.000 -0.198 0.000 0.801 236 A HN 0.841 nan 8.150 nan 0.000 0.455 237 G N -0.431 108.448 108.800 0.132 0.000 3.189 237 G HA2 0.371 4.331 3.960 -0.000 0.000 0.225 237 G HA3 0.371 4.331 3.960 -0.000 0.000 0.225 237 G C 0.571 175.574 174.900 0.172 0.000 1.159 237 G CA 0.525 45.707 45.100 0.137 0.000 0.763 237 G HN 0.762 nan 8.290 nan 0.000 0.549 238 V N -1.978 118.081 119.914 0.243 0.000 2.924 238 V HA 0.394 4.513 4.120 -0.000 0.000 0.305 238 V C 1.184 177.421 176.094 0.240 0.000 1.073 238 V CA 0.509 62.947 62.300 0.229 0.000 1.098 238 V CB 1.052 33.044 31.823 0.281 0.000 1.000 238 V HN 0.029 nan 8.190 nan 0.000 0.484 239 T N 1.913 116.600 114.554 0.222 0.000 3.009 239 T HA 0.095 4.445 4.350 -0.000 0.000 0.258 239 T C -0.077 174.828 174.700 0.341 0.000 1.063 239 T CA 1.156 63.400 62.100 0.240 0.000 1.139 239 T CB -0.105 68.887 68.868 0.207 0.000 0.890 239 T HN 0.828 nan 8.240 nan 0.000 0.471 240 W N 1.010 122.397 121.300 0.145 0.000 2.900 240 W HA 0.681 5.340 4.660 -0.001 0.000 0.336 240 W C -1.922 174.696 176.519 0.165 0.000 1.064 240 W CA -1.051 56.394 57.345 0.165 0.000 1.237 240 W CB 1.136 30.624 29.460 0.047 0.000 1.391 240 W HN -0.057 nan 8.180 nan 0.000 0.468 241 I N 5.536 126.109 120.570 0.005 0.000 2.692 241 I HA 0.541 4.711 4.170 -0.000 0.000 0.293 241 I C -1.477 174.361 176.117 -0.466 0.000 1.200 241 I CA -0.301 60.981 61.300 -0.030 0.000 1.036 241 I CB 2.130 40.172 38.000 0.069 0.000 1.258 241 I HN 0.237 nan 8.210 nan 0.000 0.421 242 S N 6.562 122.068 115.700 -0.323 0.000 2.594 242 S HA 0.626 5.096 4.470 -0.000 0.000 0.296 242 S C -0.749 173.731 174.600 -0.201 0.000 1.124 242 S CA -0.436 57.549 58.200 -0.359 0.000 1.011 242 S CB 1.463 64.485 63.200 -0.295 0.000 1.016 242 S HN 0.588 nan 8.310 nan 0.000 0.485 243 L N 4.172 125.212 121.223 -0.305 0.000 3.154 243 L HA 0.444 4.784 4.340 -0.000 0.000 0.266 243 L C 0.847 177.567 176.870 -0.250 0.000 1.300 243 L CA 0.043 54.733 54.840 -0.250 0.000 1.028 243 L CB 0.112 41.975 42.059 -0.325 0.000 1.412 243 L HN 0.616 nan 8.230 nan 0.000 0.564 244 R N 1.053 121.424 120.500 -0.214 0.000 2.623 244 R HA -0.001 4.339 4.340 -0.000 0.000 0.271 244 R C 0.045 176.240 176.300 -0.176 0.000 1.043 244 R CA 0.177 56.170 56.100 -0.178 0.000 1.083 244 R CB 0.252 30.485 30.300 -0.111 0.000 0.974 244 R HN 0.328 nan 8.270 nan 0.000 0.436 245 N N 1.998 120.601 118.700 -0.162 0.000 2.738 245 N HA -0.217 4.522 4.740 -0.000 0.000 0.249 245 N C -1.163 174.242 175.510 -0.176 0.000 1.047 245 N CA 0.910 53.868 53.050 -0.153 0.000 0.707 245 N CB -1.037 37.368 38.487 -0.136 0.000 0.937 245 N HN 0.658 nan 8.380 nan 0.000 0.545 246 N N 0.330 118.912 118.700 -0.196 0.000 2.909 246 N HA 0.329 5.069 4.740 -0.000 0.000 0.326 246 N C 0.443 175.848 175.510 -0.176 0.000 1.368 246 N CA -0.435 52.507 53.050 -0.179 0.000 0.797 246 N CB 0.568 38.947 38.487 -0.180 0.000 1.150 246 N HN -0.075 nan 8.380 nan 0.000 0.550 247 K N 1.299 121.605 120.400 -0.155 0.000 2.896 247 K HA 0.384 4.704 4.320 -0.000 0.000 0.210 247 K C -0.464 176.030 176.600 -0.177 0.000 1.116 247 K CA -0.242 55.961 56.287 -0.140 0.000 1.050 247 K CB -0.237 32.228 32.500 -0.059 0.000 0.812 247 K HN 0.397 nan 8.250 nan 0.000 0.462 248 L N 1.118 122.154 121.223 -0.311 0.000 2.499 248 L HA -0.002 4.338 4.340 -0.000 0.000 0.273 248 L C 1.332 177.984 176.870 -0.364 0.000 1.195 248 L CA -0.105 54.534 54.840 -0.336 0.000 0.882 248 L CB 0.508 42.271 42.059 -0.493 0.000 1.133 248 L HN -0.111 nan 8.230 nan 0.000 0.483 249 V N 4.091 123.974 119.914 -0.051 0.000 3.151 249 V HA 0.210 4.330 4.120 -0.000 0.000 0.241 249 V C 0.430 176.695 176.094 0.285 0.000 1.173 249 V CA 0.348 62.701 62.300 0.089 0.000 1.154 249 V CB 0.336 32.225 31.823 0.110 0.000 0.898 249 V HN 0.488 nan 8.190 nan 0.000 0.473 250 L N 0.226 121.632 121.223 0.306 0.000 2.388 250 L HA 0.638 4.978 4.340 -0.000 0.000 0.264 250 L C -1.214 175.838 176.870 0.302 0.000 0.998 250 L CA -0.482 54.572 54.840 0.355 0.000 0.817 250 L CB 2.701 44.978 42.059 0.364 0.000 1.338 250 L HN 0.015 nan 8.230 nan 0.000 0.414 251 I N 0.777 121.426 120.570 0.131 0.000 2.569 251 I HA 0.286 4.456 4.170 -0.000 0.000 0.296 251 I C -0.340 175.771 176.117 -0.010 0.000 1.028 251 I CA -0.785 60.421 61.300 -0.157 0.000 1.082 251 I CB 2.250 39.980 38.000 -0.450 0.000 1.264 251 I HN 0.518 nan 8.210 nan 0.000 0.429 252 E N 5.000 125.103 120.200 -0.161 0.000 2.265 252 E HA 0.012 4.362 4.350 -0.000 0.000 0.272 252 E C 0.755 177.409 176.600 0.090 0.000 1.067 252 E CA -0.068 56.363 56.400 0.051 0.000 0.900 252 E CB 0.819 30.503 29.700 -0.026 0.000 1.017 252 E HN 0.562 nan 8.360 nan 0.000 0.431 253 K N 3.594 124.083 120.400 0.148 0.000 2.439 253 K HA -0.013 4.307 4.320 -0.000 0.000 0.197 253 K C 1.210 177.910 176.600 0.168 0.000 1.041 253 K CA 1.060 57.455 56.287 0.179 0.000 0.970 253 K CB 0.129 32.702 32.500 0.123 0.000 0.773 253 K HN 0.312 nan 8.250 nan 0.000 0.479 254 A N 1.511 124.409 122.820 0.130 0.000 2.169 254 A HA 0.174 4.494 4.320 -0.000 0.000 0.212 254 A C 0.871 178.509 177.584 0.091 0.000 1.153 254 A CA -0.147 51.947 52.037 0.094 0.000 0.756 254 A CB -0.287 18.758 19.000 0.075 0.000 0.813 254 A HN 0.242 nan 8.150 nan 0.000 0.471 255 L N 1.273 122.579 121.223 0.138 0.000 2.514 255 L HA 0.108 4.448 4.340 -0.000 0.000 0.280 255 L C 0.174 177.120 176.870 0.127 0.000 1.223 255 L CA 0.158 55.063 54.840 0.109 0.000 0.864 255 L CB 0.238 42.402 42.059 0.175 0.000 1.118 255 L HN 0.278 nan 8.230 nan 0.000 0.494 256 R N 3.477 123.937 120.500 -0.067 0.000 2.574 256 R HA 0.499 4.839 4.340 -0.000 0.000 0.288 256 R C -1.215 174.962 176.300 -0.205 0.000 1.004 256 R CA -0.664 55.416 56.100 -0.034 0.000 0.895 256 R CB 1.728 32.013 30.300 -0.025 0.000 1.191 256 R HN 0.275 nan 8.270 nan 0.000 0.444 257 F N 0.059 120.053 119.950 0.073 0.000 2.497 257 F HA 0.422 4.949 4.527 -0.000 0.000 0.331 257 F C 1.470 177.293 175.800 0.039 0.000 1.060 257 F CA -0.380 57.667 58.000 0.078 0.000 0.989 257 F CB 1.506 40.559 39.000 0.089 0.000 1.245 257 F HN 0.488 nan 8.300 nan 0.000 0.486 258 S N 0.172 116.013 115.700 0.234 0.000 2.671 258 S HA 0.201 4.671 4.470 -0.000 0.000 0.272 258 S C 0.429 175.100 174.600 0.118 0.000 1.174 258 S CA -0.674 57.606 58.200 0.132 0.000 1.004 258 S CB 0.880 64.145 63.200 0.109 0.000 1.077 258 S HN 0.585 nan 8.310 nan 0.000 0.553 259 Q N 0.437 120.284 119.800 0.078 0.000 2.444 259 Q HA 0.138 4.478 4.340 -0.000 0.000 0.206 259 Q C 0.843 176.886 176.000 0.071 0.000 0.948 259 Q CA 0.230 56.069 55.803 0.060 0.000 0.946 259 Q CB -0.629 28.133 28.738 0.040 0.000 1.027 259 Q HN 0.594 nan 8.270 nan 0.000 0.513 260 N N 0.547 119.303 118.700 0.094 0.000 2.396 260 N HA -0.068 4.672 4.740 -0.000 0.000 0.180 260 N C 0.460 176.045 175.510 0.124 0.000 1.028 260 N CA 0.121 53.233 53.050 0.104 0.000 0.893 260 N CB -0.004 38.550 38.487 0.112 0.000 0.967 260 N HN 0.192 nan 8.380 nan 0.000 0.440 261 L N 2.024 123.327 121.223 0.133 0.000 2.534 261 L HA -0.028 4.311 4.340 -0.000 0.000 0.271 261 L C 0.966 177.898 176.870 0.102 0.000 1.178 261 L CA 0.784 55.703 54.840 0.132 0.000 0.907 261 L CB 0.479 42.592 42.059 0.091 0.000 1.164 261 L HN 0.007 nan 8.230 nan 0.000 0.482 262 E N 2.783 123.069 120.200 0.142 0.000 2.571 262 E HA 0.095 4.445 4.350 -0.000 0.000 0.222 262 E C -0.617 176.082 176.600 0.165 0.000 0.904 262 E CA 0.021 56.502 56.400 0.135 0.000 1.157 262 E CB 0.468 30.260 29.700 0.154 0.000 1.158 262 E HN 0.728 nan 8.360 nan 0.000 0.540 263 H N -0.626 118.470 119.070 0.043 0.000 3.018 263 H HA 0.385 4.940 4.556 -0.000 0.000 0.334 263 H C -1.969 173.266 175.328 -0.155 0.000 0.983 263 H CA -0.587 55.402 56.048 -0.098 0.000 1.363 263 H CB 0.640 30.253 29.762 -0.248 0.000 1.668 263 H HN -0.121 nan 8.280 nan 0.000 0.513 264 F N 5.133 124.785 119.950 -0.498 0.000 2.716 264 F HA 0.263 4.790 4.527 -0.000 0.000 0.354 264 F C -1.544 174.067 175.800 -0.314 0.000 1.168 264 F CA -0.689 57.102 58.000 -0.348 0.000 1.045 264 F CB 1.026 39.905 39.000 -0.202 0.000 1.311 264 F HN 0.508 nan 8.300 nan 0.000 0.477 265 D N 6.517 126.543 120.400 -0.623 0.000 2.441 265 D HA 0.347 4.986 4.640 -0.000 0.000 0.231 265 D C -0.186 175.854 176.300 -0.433 0.000 1.073 265 D CA -0.099 53.669 54.000 -0.387 0.000 0.850 265 D CB 1.161 41.746 40.800 -0.358 0.000 1.062 265 D HN 0.680 nan 8.370 nan 0.000 0.524 266 L N 3.248 124.225 121.223 -0.409 0.000 3.066 266 L HA 0.327 4.666 4.340 -0.000 0.000 0.265 266 L C 1.047 177.625 176.870 -0.487 0.000 1.232 266 L CA -0.432 54.028 54.840 -0.633 0.000 1.031 266 L CB 0.216 41.731 42.059 -0.906 0.000 1.379 266 L HN 0.056 nan 8.230 nan 0.000 0.563 267 R N 0.605 121.026 120.500 -0.132 0.000 2.756 267 R HA 0.246 4.586 4.340 -0.000 0.000 0.264 267 R C 1.162 177.420 176.300 -0.071 0.000 1.026 267 R CA 0.908 57.031 56.100 0.040 0.000 1.121 267 R CB 0.146 30.511 30.300 0.110 0.000 0.999 267 R HN 0.311 nan 8.270 nan 0.000 0.449 268 G N 1.193 109.970 108.800 -0.038 0.000 2.160 268 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.244 268 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.244 268 G C -0.167 174.633 174.900 -0.167 0.000 1.022 268 G CA -0.076 44.977 45.100 -0.078 0.000 0.741 268 G HN 0.633 nan 8.290 nan 0.000 0.508 269 N N -0.650 117.890 118.700 -0.267 0.000 2.938 269 N HA 0.687 5.427 4.740 -0.000 0.000 0.335 269 N C 0.723 175.998 175.510 -0.391 0.000 1.358 269 N CA 0.172 52.950 53.050 -0.454 0.000 0.812 269 N CB 1.119 39.075 38.487 -0.885 0.000 1.233 269 N HN 0.510 nan 8.380 nan 0.000 0.593 270 G N 0.507 109.013 108.800 -0.489 0.000 4.855 270 G HA2 0.366 4.325 3.960 -0.000 0.000 0.275 270 G HA3 0.366 4.325 3.960 -0.000 0.000 0.275 270 G C -0.832 173.978 174.900 -0.150 0.000 1.282 270 G CA -0.260 44.702 45.100 -0.230 0.000 0.930 270 G HN 0.184 nan 8.290 nan 0.000 0.575 271 F N 0.854 120.820 119.950 0.027 0.000 2.553 271 F HA 0.242 4.769 4.527 -0.000 0.000 0.356 271 F C 1.132 177.006 175.800 0.122 0.000 1.142 271 F CA -0.488 57.544 58.000 0.054 0.000 1.322 271 F CB 0.646 39.663 39.000 0.028 0.000 1.126 271 F HN 0.352 nan 8.300 nan 0.000 0.599 272 H N 1.880 121.110 119.070 0.267 0.000 2.690 272 H HA 0.156 4.712 4.556 -0.000 0.000 0.314 272 H C 0.659 176.078 175.328 0.152 0.000 1.069 272 H CA -1.024 55.132 56.048 0.180 0.000 1.436 272 H CB 0.825 30.675 29.762 0.147 0.000 1.462 272 H HN 0.753 nan 8.280 nan 0.000 0.511 273 c N 3.405 121.866 118.600 -0.231 0.000 2.401 273 c HA -0.121 4.449 4.570 -0.000 0.000 0.276 273 c C 2.863 176.695 174.090 -0.430 0.000 1.233 273 c CA 1.535 57.746 56.329 -0.197 0.000 1.753 273 c CB -1.336 41.150 42.510 -0.039 0.000 2.029 273 c HN 1.045 nan 8.230 nan 0.000 0.478 274 G N -0.891 107.396 108.800 -0.854 0.000 2.442 274 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.219 274 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.219 274 G C 1.740 176.486 174.900 -0.257 0.000 1.141 274 G CA 1.703 46.519 45.100 -0.474 0.000 0.763 274 G HN 0.502 nan 8.290 nan 0.000 0.554 275 T N 0.376 114.833 114.554 -0.161 0.000 2.821 275 T HA 0.036 4.386 4.350 -0.000 0.000 0.267 275 T C 2.475 177.056 174.700 -0.199 0.000 1.046 275 T CA 0.884 62.962 62.100 -0.036 0.000 1.139 275 T CB -0.188 68.752 68.868 0.121 0.000 0.871 275 T HN 0.217 nan 8.240 nan 0.000 0.454 276 L N 0.243 121.263 121.223 -0.339 0.000 2.093 276 L HA 0.028 4.367 4.340 -0.000 0.000 0.208 276 L C 2.915 179.413 176.870 -0.620 0.000 1.085 276 L CA 1.193 55.740 54.840 -0.489 0.000 0.755 276 L CB -0.508 41.361 42.059 -0.316 0.000 0.904 276 L HN 0.176 nan 8.230 nan 0.000 0.435 277 R N 0.454 120.437 120.500 -0.862 0.000 2.080 277 R HA -0.194 4.146 4.340 -0.000 0.000 0.236 277 R C 1.942 178.086 176.300 -0.260 0.000 1.137 277 R CA 2.155 57.775 56.100 -0.801 0.000 0.943 277 R CB -0.197 29.811 30.300 -0.485 0.000 0.846 277 R HN 0.305 nan 8.270 nan 0.000 0.431 278 D N -0.167 120.134 120.400 -0.164 0.000 2.104 278 D HA -0.202 4.438 4.640 -0.000 0.000 0.194 278 D C 1.573 177.866 176.300 -0.012 0.000 0.994 278 D CA 1.216 55.189 54.000 -0.045 0.000 0.830 278 D CB -0.393 40.408 40.800 0.003 0.000 0.959 278 D HN 0.211 nan 8.370 nan 0.000 0.452 279 F N 0.581 120.402 119.950 -0.214 0.000 2.084 279 F HA -0.123 4.404 4.527 -0.000 0.000 0.296 279 F C 1.986 177.698 175.800 -0.147 0.000 1.111 279 F CA 1.033 58.895 58.000 -0.229 0.000 1.224 279 F CB -0.460 38.297 39.000 -0.405 0.000 0.991 279 F HN -0.195 nan 8.300 nan 0.000 0.471 280 F N 1.031 120.809 119.950 -0.287 0.000 2.293 280 F HA -0.107 4.419 4.527 -0.000 0.000 0.300 280 F C 2.996 178.663 175.800 -0.220 0.000 1.086 280 F CA 1.059 58.859 58.000 -0.334 0.000 1.375 280 F CB -1.612 37.369 39.000 -0.033 0.000 1.045 280 F HN 0.183 nan 8.300 nan 0.000 0.516 281 S N 0.167 115.888 115.700 0.036 0.000 2.400 281 S HA -0.201 4.268 4.470 -0.000 0.000 0.232 281 S C 1.553 176.136 174.600 -0.029 0.000 1.025 281 S CA 1.183 59.398 58.200 0.025 0.000 0.993 281 S CB -0.460 62.755 63.200 0.026 0.000 0.808 281 S HN 0.465 nan 8.310 nan 0.000 0.478 282 K N 0.908 121.257 120.400 -0.084 0.000 2.399 282 K HA 0.298 4.618 4.320 -0.000 0.000 0.204 282 K C -0.314 176.202 176.600 -0.140 0.000 1.023 282 K CA -0.130 56.107 56.287 -0.084 0.000 1.127 282 K CB 0.274 32.742 32.500 -0.052 0.000 0.856 282 K HN 0.315 nan 8.250 nan 0.000 0.514 283 N N 1.395 119.965 118.700 -0.216 0.000 2.664 283 N HA 0.057 4.797 4.740 -0.000 0.000 0.287 283 N C 0.329 175.742 175.510 -0.161 0.000 1.869 283 N CA -0.005 52.893 53.050 -0.253 0.000 0.832 283 N CB 1.190 39.319 38.487 -0.596 0.000 1.293 283 N HN 0.031 nan 8.380 nan 0.000 0.498 284 Q N 0.524 120.261 119.800 -0.106 0.000 2.124 284 Q HA -0.098 4.241 4.340 -0.000 0.000 0.202 284 Q C 1.912 177.831 176.000 -0.136 0.000 0.977 284 Q CA 1.204 56.945 55.803 -0.103 0.000 0.850 284 Q CB 0.085 28.777 28.738 -0.076 0.000 0.901 284 Q HN 0.463 nan 8.270 nan 0.000 0.429 285 R N 0.262 120.695 120.500 -0.112 0.000 2.115 285 R HA -0.074 4.266 4.340 -0.000 0.000 0.230 285 R C 2.095 178.306 176.300 -0.149 0.000 1.111 285 R CA 0.815 56.849 56.100 -0.109 0.000 0.976 285 R CB 0.132 30.392 30.300 -0.067 0.000 0.870 285 R HN 0.064 nan 8.270 nan 0.000 0.445 286 V N 1.087 120.894 119.914 -0.178 0.000 2.427 286 V HA -0.257 3.862 4.120 -0.000 0.000 0.248 286 V C 2.460 178.406 176.094 -0.248 0.000 1.051 286 V CA 2.066 64.201 62.300 -0.276 0.000 1.048 286 V CB -0.622 30.977 31.823 -0.373 0.000 0.666 286 V HN 0.462 nan 8.190 nan 0.000 0.456 287 Q N 0.029 119.641 119.800 -0.314 0.000 2.096 287 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 287 Q C 2.215 177.934 176.000 -0.468 0.000 0.982 287 Q CA 2.390 57.715 55.803 -0.796 0.000 0.850 287 Q CB -0.226 27.931 28.738 -0.968 0.000 0.901 287 Q HN 0.649 nan 8.270 nan 0.000 0.422 288 T N 0.089 114.463 114.554 -0.300 0.000 2.746 288 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 288 T C 1.827 176.425 174.700 -0.169 0.000 1.039 288 T CA 1.366 63.339 62.100 -0.213 0.000 1.142 288 T CB -0.180 68.597 68.868 -0.151 0.000 0.866 288 T HN 0.125 nan 8.240 nan 0.000 0.444 289 V N 1.638 121.462 119.914 -0.150 0.000 2.427 289 V HA -0.127 3.993 4.120 -0.000 0.000 0.248 289 V C 2.858 178.910 176.094 -0.070 0.000 1.051 289 V CA 1.506 63.749 62.300 -0.095 0.000 1.048 289 V CB -1.182 30.589 31.823 -0.086 0.000 0.666 289 V HN 0.518 nan 8.190 nan 0.000 0.456 290 A N 0.250 123.033 122.820 -0.062 0.000 1.877 290 A HA -0.283 4.037 4.320 -0.000 0.000 0.216 290 A C 2.329 179.816 177.584 -0.161 0.000 1.186 290 A CA 2.305 54.361 52.037 0.032 0.000 0.620 290 A CB -0.487 18.607 19.000 0.156 0.000 0.822 290 A HN 0.545 nan 8.150 nan 0.000 0.443 291 K N -0.441 119.821 120.400 -0.231 0.000 2.057 291 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 291 K C 2.189 178.700 176.600 -0.148 0.000 1.049 291 K CA 1.714 57.866 56.287 -0.225 0.000 0.931 291 K CB -0.247 32.114 32.500 -0.230 0.000 0.714 291 K HN 0.605 nan 8.250 nan 0.000 0.440 292 Q N -0.356 119.374 119.800 -0.117 0.000 2.170 292 Q HA -0.126 4.214 4.340 -0.000 0.000 0.203 292 Q C 1.949 177.912 176.000 -0.061 0.000 0.976 292 Q CA 1.955 57.714 55.803 -0.074 0.000 0.858 292 Q CB 0.012 28.718 28.738 -0.053 0.000 0.907 292 Q HN 0.385 nan 8.270 nan 0.000 0.433 293 T N 0.264 114.763 114.554 -0.092 0.000 2.737 293 T HA -0.096 4.254 4.350 -0.000 0.000 0.265 293 T C 2.002 176.649 174.700 -0.088 0.000 1.038 293 T CA 1.195 63.214 62.100 -0.136 0.000 1.144 293 T CB -0.163 68.525 68.868 -0.299 0.000 0.866 293 T HN 0.049 nan 8.240 nan 0.000 0.434 294 V N 1.619 121.482 119.914 -0.086 0.000 2.407 294 V HA -0.146 3.974 4.120 -0.000 0.000 0.248 294 V C 2.482 178.555 176.094 -0.034 0.000 1.055 294 V CA 1.559 63.829 62.300 -0.050 0.000 1.049 294 V CB -0.514 31.258 31.823 -0.086 0.000 0.662 294 V HN 0.313 nan 8.190 nan 0.000 0.455 295 K N 1.205 121.575 120.400 -0.050 0.000 2.025 295 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 295 K C 2.168 178.766 176.600 -0.004 0.000 1.049 295 K CA 1.784 58.051 56.287 -0.033 0.000 0.933 295 K CB -0.438 32.034 32.500 -0.046 0.000 0.714 295 K HN 0.392 nan 8.250 nan 0.000 0.438 296 K N -0.012 120.393 120.400 0.009 0.000 2.103 296 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 296 K C 1.856 178.491 176.600 0.059 0.000 1.048 296 K CA 1.564 57.877 56.287 0.042 0.000 0.930 296 K CB -0.051 32.492 32.500 0.072 0.000 0.716 296 K HN 0.197 nan 8.250 nan 0.000 0.444 297 L N -0.315 120.943 121.223 0.059 0.000 2.249 297 L HA -0.007 4.333 4.340 -0.000 0.000 0.207 297 L C 2.200 179.103 176.870 0.056 0.000 1.090 297 L CA 1.281 56.167 54.840 0.078 0.000 0.802 297 L CB 0.076 42.191 42.059 0.094 0.000 0.947 297 L HN 0.376 nan 8.230 nan 0.000 0.453 298 T N -4.942 109.634 114.554 0.037 0.000 3.003 298 T HA 0.228 4.578 4.350 -0.000 0.000 0.261 298 T C 1.365 176.076 174.700 0.018 0.000 1.003 298 T CA 0.463 62.581 62.100 0.031 0.000 0.917 298 T CB 0.825 69.711 68.868 0.029 0.000 1.084 298 T HN 0.320 nan 8.240 nan 0.000 0.522 299 G N 1.310 110.117 108.800 0.012 0.000 2.179 299 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.257 299 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.257 299 G C -0.288 174.605 174.900 -0.011 0.000 1.010 299 G CA 0.606 45.707 45.100 0.002 0.000 0.736 299 G HN 0.971 nan 8.290 nan 0.000 0.513 300 Q N -1.102 118.687 119.800 -0.019 0.000 2.379 300 Q HA 0.464 4.804 4.340 -0.000 0.000 0.278 300 Q C 0.499 176.463 176.000 -0.061 0.000 1.068 300 Q CA -0.962 54.819 55.803 -0.036 0.000 0.816 300 Q CB 0.677 29.401 28.738 -0.024 0.000 1.387 300 Q HN 0.025 nan 8.270 nan 0.000 0.413 301 N N 1.557 120.204 118.700 -0.088 0.000 2.467 301 N HA -0.009 4.731 4.740 -0.000 0.000 0.184 301 N C -0.684 174.726 175.510 -0.166 0.000 1.106 301 N CA 0.720 53.697 53.050 -0.123 0.000 0.892 301 N CB 0.378 38.788 38.487 -0.128 0.000 0.969 301 N HN 0.646 nan 8.380 nan 0.000 0.454 302 E N -0.724 119.381 120.200 -0.158 0.000 2.413 302 E HA 0.258 4.608 4.350 -0.000 0.000 0.277 302 E C -1.129 175.446 176.600 -0.041 0.000 0.958 302 E CA -0.861 55.427 56.400 -0.188 0.000 0.779 302 E CB 1.682 31.110 29.700 -0.453 0.000 1.278 302 E HN -0.073 nan 8.360 nan 0.000 0.456 303 E N 1.148 121.410 120.200 0.104 0.000 2.392 303 E HA -0.009 4.341 4.350 -0.000 0.000 0.264 303 E C -0.748 176.009 176.600 0.262 0.000 1.024 303 E CA -0.272 56.252 56.400 0.206 0.000 0.903 303 E CB 0.863 30.755 29.700 0.319 0.000 0.963 303 E HN 0.445 nan 8.360 nan 0.000 0.432 304 E N 3.486 123.784 120.200 0.163 0.000 2.129 304 E HA 0.120 4.469 4.350 -0.000 0.000 0.283 304 E C -1.340 175.334 176.600 0.125 0.000 1.080 304 E CA -0.456 56.029 56.400 0.141 0.000 0.867 304 E CB 0.183 29.934 29.700 0.085 0.000 1.056 304 E HN 0.436 nan 8.360 nan 0.000 0.404 305 c N 4.364 123.035 118.600 0.117 0.000 2.632 305 c HA 0.078 4.648 4.570 -0.000 0.000 0.415 305 c C 2.092 176.203 174.090 0.036 0.000 1.332 305 c CA 0.225 56.582 56.329 0.046 0.000 1.874 305 c CB -0.226 42.272 42.510 -0.021 0.000 2.596 305 c HN 0.953 nan 8.230 nan 0.000 0.590 306 T N 0.074 114.642 114.554 0.023 0.000 2.867 306 T HA -0.076 4.274 4.350 -0.000 0.000 0.268 306 T C 0.468 175.175 174.700 0.011 0.000 1.057 306 T CA 0.952 63.062 62.100 0.016 0.000 1.136 306 T CB -0.216 68.656 68.868 0.007 0.000 0.874 306 T HN 0.457 nan 8.240 nan 0.000 0.466 307 V N 3.667 123.584 119.914 0.004 0.000 2.304 307 V HA 0.268 4.388 4.120 -0.000 0.000 0.262 307 V C -1.483 174.615 176.094 0.006 0.000 1.061 307 V CA -1.705 60.596 62.300 0.003 0.000 0.872 307 V CB 0.880 32.701 31.823 -0.003 0.000 1.077 307 V HN 0.168 nan 8.190 nan 0.000 0.480 308 P HA -0.164 nan 4.420 nan 0.000 0.219 308 P C 1.550 178.863 177.300 0.021 0.000 1.144 308 P CA 1.580 64.693 63.100 0.022 0.000 0.806 308 P CB 0.047 31.760 31.700 0.021 0.000 0.771 309 T N -4.904 109.659 114.554 0.014 0.000 3.129 309 T HA 0.166 4.516 4.350 -0.000 0.000 0.251 309 T C 0.609 175.316 174.700 0.012 0.000 1.117 309 T CA -0.052 62.057 62.100 0.015 0.000 1.034 309 T CB -0.602 68.274 68.868 0.013 0.000 0.968 309 T HN -0.052 nan 8.240 nan 0.000 0.526 310 L N 1.121 122.342 121.223 -0.004 0.000 2.421 310 L HA 0.668 5.007 4.340 -0.000 0.000 0.263 310 L C 1.253 178.093 176.870 -0.049 0.000 1.122 310 L CA -0.956 53.869 54.840 -0.024 0.000 0.804 310 L CB 0.843 42.873 42.059 -0.048 0.000 1.150 310 L HN 0.306 nan 8.230 nan 0.000 0.457 311 G N -0.744 108.035 108.800 -0.035 0.000 2.606 311 G HA2 0.505 4.465 3.960 -0.000 0.000 0.262 311 G HA3 0.505 4.465 3.960 -0.000 0.000 0.262 311 G C -1.317 173.494 174.900 -0.149 0.000 1.394 311 G CA -0.309 44.790 45.100 -0.001 0.000 1.044 311 G HN 0.627 nan 8.290 nan 0.000 0.553 312 H N -2.662 116.466 119.070 0.097 0.000 2.821 312 H HA 0.475 5.031 4.556 -0.000 0.000 0.373 312 H C -1.856 173.565 175.328 0.155 0.000 1.165 312 H CA -0.393 55.732 56.048 0.128 0.000 1.154 312 H CB 2.369 32.168 29.762 0.061 0.000 1.765 312 H HN 0.474 nan 8.280 nan 0.000 0.549 313 Y N 1.497 121.936 120.300 0.232 0.000 2.326 313 Y HA 0.419 4.969 4.550 -0.000 0.000 0.331 313 Y C 0.927 176.934 175.900 0.178 0.000 0.962 313 Y CA 0.565 58.773 58.100 0.180 0.000 1.167 313 Y CB 0.558 39.123 38.460 0.174 0.000 1.148 313 Y HN 1.002 nan 8.280 nan 0.000 0.463 314 G N 3.305 112.017 108.800 -0.147 0.000 2.611 314 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.301 314 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.301 314 G C 1.004 175.832 174.900 -0.119 0.000 1.233 314 G CA 0.578 45.568 45.100 -0.185 0.000 0.993 314 G HN 1.370 nan 8.290 nan 0.000 0.553 315 A N -1.474 121.196 122.820 -0.251 0.000 2.119 315 A HA 0.477 4.797 4.320 -0.000 0.000 0.216 315 A C 0.791 178.287 177.584 -0.146 0.000 1.152 315 A CA 1.597 53.427 52.037 -0.345 0.000 0.708 315 A CB -0.088 18.543 19.000 -0.614 0.000 0.805 315 A HN 0.740 nan 8.150 nan 0.000 0.460 316 Y N -1.176 119.318 120.300 0.323 0.000 2.387 316 Y HA 0.417 4.967 4.550 -0.000 0.000 0.336 316 Y C 0.781 176.878 175.900 0.329 0.000 1.067 316 Y CA -2.017 56.295 58.100 0.353 0.000 1.114 316 Y CB 0.371 39.042 38.460 0.352 0.000 1.208 316 Y HN 0.104 nan 8.280 nan 0.000 0.458 317 c N 2.832 121.644 118.600 0.352 0.000 2.679 317 c HA 0.482 5.052 4.570 -0.000 0.000 0.417 317 c C 0.581 174.778 174.090 0.179 0.000 1.302 317 c CA -0.783 55.534 56.329 -0.019 0.000 1.973 317 c CB -1.662 40.809 42.510 -0.065 0.000 2.715 317 c HN 0.992 nan 8.230 nan 0.000 0.628 318 c N 1.541 120.197 118.600 0.094 0.000 3.321 318 c HA 0.842 5.412 4.570 -0.000 0.000 0.329 318 c C -1.078 173.077 174.090 0.109 0.000 1.394 318 c CA -0.728 55.705 56.329 0.172 0.000 1.291 318 c CB 1.202 43.847 42.510 0.225 0.000 1.606 318 c HN 0.927 nan 8.230 nan 0.000 0.463 319 E N 0.236 120.522 120.200 0.143 0.000 2.266 319 E HA 0.400 4.749 4.350 -0.000 0.000 0.268 319 E C -1.309 175.408 176.600 0.194 0.000 0.879 319 E CA -0.331 56.149 56.400 0.134 0.000 0.762 319 E CB 1.488 31.260 29.700 0.120 0.000 1.199 319 E HN 0.705 nan 8.360 nan 0.000 0.422 320 D N 4.681 125.181 120.400 0.166 0.000 2.402 320 D HA 0.177 4.817 4.640 -0.000 0.000 0.235 320 D C 0.041 176.494 176.300 0.255 0.000 1.226 320 D CA 0.053 54.183 54.000 0.217 0.000 0.918 320 D CB 0.423 41.308 40.800 0.142 0.000 1.043 320 D HN 0.377 nan 8.370 nan 0.000 0.506 321 L N 3.549 125.005 121.223 0.388 0.000 2.456 321 L HA 0.145 4.485 4.340 -0.000 0.000 0.272 321 L C -1.733 175.241 176.870 0.173 0.000 1.189 321 L CA -1.524 53.444 54.840 0.214 0.000 0.846 321 L CB -0.173 41.952 42.059 0.109 0.000 1.111 321 L HN 0.034 nan 8.230 nan 0.000 0.475 322 P HA -0.050 nan 4.420 nan 0.000 0.265 322 P C 0.201 177.574 177.300 0.121 0.000 1.187 322 P CA 0.094 63.263 63.100 0.115 0.000 0.766 322 P CB 0.772 32.525 31.700 0.088 0.000 0.820 323 A N 5.935 128.809 122.820 0.091 0.000 1.908 323 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 323 A C -0.418 177.193 177.584 0.045 0.000 1.181 323 A CA 1.792 53.868 52.037 0.066 0.000 0.627 323 A CB -2.347 16.688 19.000 0.059 0.000 0.818 323 A HN 0.479 nan 8.150 nan 0.000 0.445 324 P HA -0.143 nan 4.420 nan 0.000 0.215 324 P C 1.491 178.827 177.300 0.061 0.000 1.157 324 P CA 1.042 64.173 63.100 0.052 0.000 0.863 324 P CB -0.169 31.570 31.700 0.064 0.000 0.787 325 F N 0.616 120.542 119.950 -0.040 0.000 2.186 325 F HA -0.046 4.481 4.527 -0.000 0.000 0.299 325 F C 2.116 177.863 175.800 -0.088 0.000 1.090 325 F CA 1.311 59.278 58.000 -0.055 0.000 1.307 325 F CB -0.770 38.201 39.000 -0.047 0.000 1.019 325 F HN -0.153 nan 8.300 nan 0.000 0.489 326 A N -0.265 122.472 122.820 -0.139 0.000 1.930 326 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 326 A C 1.938 179.358 177.584 -0.274 0.000 1.175 326 A CA 1.877 53.728 52.037 -0.309 0.000 0.627 326 A CB -1.129 17.698 19.000 -0.288 0.000 0.815 326 A HN 0.465 nan 8.150 nan 0.000 0.443 327 D N -0.464 119.837 120.400 -0.165 0.000 2.097 327 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 327 D C 2.193 178.387 176.300 -0.177 0.000 0.989 327 D CA 1.177 55.101 54.000 -0.127 0.000 0.827 327 D CB -0.098 40.663 40.800 -0.066 0.000 0.966 327 D HN 0.241 nan 8.370 nan 0.000 0.456 328 R N -0.174 120.197 120.500 -0.215 0.000 2.096 328 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 328 R C 2.219 178.331 176.300 -0.314 0.000 1.127 328 R CA 0.388 56.353 56.100 -0.225 0.000 0.968 328 R CB -0.960 29.225 30.300 -0.192 0.000 0.861 328 R HN 0.295 nan 8.270 nan 0.000 0.440 329 L N 1.359 122.292 121.223 -0.484 0.000 1.976 329 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 329 L C 2.220 178.890 176.870 -0.334 0.000 1.071 329 L CA 1.549 56.101 54.840 -0.480 0.000 0.746 329 L CB -0.745 40.943 42.059 -0.619 0.000 0.890 329 L HN 0.046 nan 8.230 nan 0.000 0.432 330 I N -0.299 120.108 120.570 -0.272 0.000 2.264 330 I HA -0.332 3.837 4.170 -0.000 0.000 0.248 330 I C 2.489 178.469 176.117 -0.229 0.000 1.111 330 I CA 1.266 62.437 61.300 -0.215 0.000 1.382 330 I CB -0.573 37.354 38.000 -0.120 0.000 1.060 330 I HN 0.379 nan 8.210 nan 0.000 0.418 331 A N 0.635 123.339 122.820 -0.193 0.000 2.070 331 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 331 A C 2.233 179.710 177.584 -0.178 0.000 1.159 331 A CA 1.205 53.148 52.037 -0.155 0.000 0.656 331 A CB -0.735 18.190 19.000 -0.125 0.000 0.800 331 A HN 0.437 nan 8.150 nan 0.000 0.453 332 L N -1.253 119.831 121.223 -0.231 0.000 2.275 332 L HA 0.077 4.417 4.340 -0.000 0.000 0.215 332 L C 1.734 178.446 176.870 -0.262 0.000 1.119 332 L CA 0.456 55.166 54.840 -0.216 0.000 0.790 332 L CB -1.190 40.732 42.059 -0.228 0.000 0.919 332 L HN 0.650 nan 8.230 nan 0.000 0.443 333 G N 0.123 108.653 108.800 -0.450 0.000 2.645 333 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.246 333 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.246 333 G C -0.059 174.284 174.900 -0.929 0.000 1.322 333 G CA 0.050 44.810 45.100 -0.567 0.000 0.898 333 G HN 0.477 nan 8.290 nan 0.000 0.573 334 H N 0.035 119.043 119.070 -0.103 0.000 3.064 334 H HA 0.122 4.678 4.556 -0.000 0.000 0.232 334 H C 1.034 176.338 175.328 -0.039 0.000 1.308 334 H CA 0.192 56.169 56.048 -0.118 0.000 1.010 334 H CB -0.459 29.227 29.762 -0.126 0.000 2.408 334 H HN 0.863 nan 8.280 nan 0.000 0.599 335 H N -0.440 118.672 119.070 0.071 0.000 2.913 335 H HA -0.020 4.536 4.556 -0.000 0.000 0.365 335 H C 0.121 175.491 175.328 0.069 0.000 1.155 335 H CA 0.656 56.757 56.048 0.088 0.000 1.417 335 H CB 1.692 31.500 29.762 0.076 0.000 1.386 335 H HN 0.451 nan 8.280 nan 0.000 0.614 336 H N 0.902 119.970 119.070 -0.003 0.000 2.348 336 H HA 0.126 4.682 4.556 -0.000 0.000 0.306 336 H C 0.423 175.618 175.328 -0.222 0.000 1.034 336 H CA 0.051 55.980 56.048 -0.199 0.000 1.395 336 H CB 0.447 30.047 29.762 -0.270 0.000 1.495 336 H HN 0.663 nan 8.280 nan 0.000 0.616 337 H N -0.236 118.941 119.070 0.179 0.000 2.597 337 H HA 0.068 4.624 4.556 -0.000 0.000 0.370 337 H C 0.142 175.443 175.328 -0.044 0.000 1.281 337 H CA 0.463 56.483 56.048 -0.047 0.000 1.422 337 H CB 0.632 30.341 29.762 -0.087 0.000 1.524 337 H HN 0.621 nan 8.280 nan 0.000 0.607 338 H N -0.360 118.771 119.070 0.101 0.000 2.549 338 H HA 0.063 4.619 4.556 -0.000 0.000 0.279 338 H C 0.418 175.793 175.328 0.079 0.000 1.018 338 H CA -0.128 55.916 56.048 -0.007 0.000 1.175 338 H CB 0.353 30.117 29.762 0.003 0.000 1.485 338 H HN 0.546 nan 8.280 nan 0.000 0.543 339 H N 0.000 119.151 119.070 0.135 0.000 2.539 339 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 339 H CA 0.000 56.091 56.048 0.071 0.000 1.023 339 H CB 0.000 29.789 29.762 0.045 0.000 1.292 339 H HN 0.000 nan 8.280 nan 0.000 0.496