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 1r3e_1_A DATA FIRST_RESID 10 DATA SEQUENCE MKHGILVAYK PKGPTSHDVV DEVRKKLKTR KVGHGGTLDP FACGVLIIGV DATA SEQUENCE NQGTRILEFY KDLKKVYWVK MRLGLITETF DITGEVVEER EcNVTEEEIR DATA SEQUENCE EAIFSFVGEY DQVPPAYSAK KYKGERLYKL AREGKIINLP PKRVKIFKIW DATA SEQUENCE DVNIEGRDVS FRVEVSPGTY IRSLCMDIGY KLGcGATAVE LVRESVGPHT DATA SEQUENCE IEESLNVFEA APEEIENRII PLEKCLEWLP RVVVHQESTK MILNGSQIHL DATA SEQUENCE EMLKEWDGFK KGEVVRVFNE EGRLLALAEA ERNSSFLETL RKXXXXERVL DATA SEQUENCE TLRKVFNTR 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 10 M HA 0.000 nan 4.480 nan 0.000 0.227 10 M C 0.000 176.219 176.300 -0.135 0.000 1.140 10 M CA 0.000 55.256 55.300 -0.074 0.000 0.988 10 M CB 0.000 32.569 32.600 -0.052 0.000 1.302 11 K N 3.854 124.147 120.400 -0.178 0.000 2.154 11 K HA 0.505 4.822 4.320 -0.005 0.000 0.264 11 K C -0.853 175.520 176.600 -0.378 0.000 1.008 11 K CA -0.588 55.608 56.287 -0.151 0.000 0.937 11 K CB 0.813 33.266 32.500 -0.079 0.000 1.002 11 K HN 0.622 nan 8.250 nan 0.000 0.469 12 H N -0.123 118.924 119.070 -0.039 0.000 2.667 12 H HA 0.500 5.053 4.556 -0.005 0.000 0.353 12 H C 0.170 175.459 175.328 -0.064 0.000 1.072 12 H CA -0.595 55.422 56.048 -0.052 0.000 1.214 12 H CB 2.136 31.854 29.762 -0.073 0.000 1.600 12 H HN 0.938 nan 8.280 nan 0.000 0.527 13 G N 1.818 110.641 108.800 0.038 0.000 2.350 13 G HA2 0.091 4.048 3.960 -0.005 0.000 0.276 13 G HA3 0.091 4.048 3.960 -0.005 0.000 0.276 13 G C -1.922 172.975 174.900 -0.006 0.000 1.313 13 G CA -0.823 44.282 45.100 0.008 0.000 0.903 13 G HN 0.345 nan 8.290 nan 0.000 0.490 14 I N 0.648 121.212 120.570 -0.011 0.000 2.441 14 I HA 0.662 4.830 4.170 -0.005 0.000 0.295 14 I C -0.599 175.463 176.117 -0.092 0.000 0.994 14 I CA -0.754 60.511 61.300 -0.057 0.000 1.144 14 I CB 1.265 39.244 38.000 -0.036 0.000 1.314 14 I HN 0.579 nan 8.210 nan 0.000 0.445 15 L N 7.397 128.542 121.223 -0.130 0.000 2.349 15 L HA 0.482 4.819 4.340 -0.005 0.000 0.278 15 L C -0.693 176.082 176.870 -0.159 0.000 0.996 15 L CA -0.416 54.352 54.840 -0.119 0.000 0.825 15 L CB 1.729 43.730 42.059 -0.096 0.000 1.243 15 L HN 0.270 nan 8.230 nan 0.000 0.412 16 V N 6.108 125.935 119.914 -0.145 0.000 2.313 16 V HA 0.547 4.664 4.120 -0.005 0.000 0.252 16 V C 0.890 176.951 176.094 -0.055 0.000 1.112 16 V CA 0.050 62.271 62.300 -0.132 0.000 0.984 16 V CB -0.098 31.673 31.823 -0.086 0.000 1.157 16 V HN 0.911 nan 8.190 nan 0.000 0.493 17 A N 4.718 127.499 122.820 -0.065 0.000 2.286 17 A HA 0.670 4.987 4.320 -0.005 0.000 0.286 17 A C -0.837 176.766 177.584 0.032 0.000 1.097 17 A CA -0.430 51.591 52.037 -0.027 0.000 0.821 17 A CB 0.564 19.518 19.000 -0.077 0.000 1.076 17 A HN 0.796 nan 8.150 nan 0.000 0.490 18 Y N 1.075 121.358 120.300 -0.028 0.000 2.335 18 Y HA 0.522 5.069 4.550 -0.005 0.000 0.338 18 Y C 0.013 175.938 175.900 0.042 0.000 0.977 18 Y CA -0.543 57.555 58.100 -0.004 0.000 1.114 18 Y CB 1.154 39.614 38.460 0.000 0.000 1.182 18 Y HN 0.639 nan 8.280 nan 0.000 0.463 19 K N 9.487 129.452 120.400 -0.724 0.000 2.293 19 K HA 0.445 4.762 4.320 -0.005 0.000 0.267 19 K C -2.822 173.328 176.600 -0.749 0.000 1.010 19 K CA -2.314 53.696 56.287 -0.461 0.000 0.875 19 K CB 1.090 33.445 32.500 -0.242 0.000 1.106 19 K HN 0.430 nan 8.250 nan 0.000 0.450 20 P HA 0.006 nan 4.420 nan 0.000 0.275 20 P C -1.148 176.052 177.300 -0.167 0.000 1.266 20 P CA -0.362 62.647 63.100 -0.151 0.000 0.793 20 P CB 0.582 32.314 31.700 0.054 0.000 1.074 21 K N 0.054 120.400 120.400 -0.090 0.000 2.416 21 K HA 0.320 4.638 4.320 -0.005 0.000 0.283 21 K C 0.854 177.405 176.600 -0.083 0.000 1.037 21 K CA 0.685 56.922 56.287 -0.084 0.000 0.995 21 K CB -0.608 31.870 32.500 -0.036 0.000 0.938 21 K HN 0.767 nan 8.250 nan 0.000 0.475 22 G N 4.306 113.062 108.800 -0.073 0.000 3.426 22 G HA2 -0.157 3.800 3.960 -0.005 0.000 0.196 22 G HA3 -0.157 3.800 3.960 -0.005 0.000 0.196 22 G C -2.304 172.545 174.900 -0.085 0.000 1.763 22 G CA -0.587 44.468 45.100 -0.075 0.000 1.210 22 G HN 0.618 nan 8.290 nan 0.000 0.472 23 P HA 0.404 nan 4.420 nan 0.000 0.272 23 P C 0.543 177.830 177.300 -0.021 0.000 1.230 23 P CA 0.732 63.775 63.100 -0.095 0.000 0.788 23 P CB 0.828 32.424 31.700 -0.172 0.000 0.949 24 T N -2.065 112.504 114.554 0.025 0.000 2.788 24 T HA 0.163 4.510 4.350 -0.005 0.000 0.280 24 T C 1.203 175.930 174.700 0.046 0.000 0.984 24 T CA -0.352 61.767 62.100 0.032 0.000 0.972 24 T CB 0.269 69.170 68.868 0.055 0.000 1.039 24 T HN 0.133 nan 8.240 nan 0.000 0.530 25 S N -0.547 115.158 115.700 0.009 0.000 2.406 25 S HA -0.110 4.357 4.470 -0.005 0.000 0.228 25 S C 1.773 176.397 174.600 0.040 0.000 1.020 25 S CA 0.520 58.672 58.200 -0.079 0.000 0.965 25 S CB -0.649 62.347 63.200 -0.340 0.000 0.798 25 S HN 0.812 nan 8.310 nan 0.000 0.488 26 H N 1.296 120.422 119.070 0.094 0.000 2.491 26 H HA -0.029 4.524 4.556 -0.004 0.000 0.290 26 H C 1.252 176.640 175.328 0.100 0.000 1.050 26 H CA 1.042 57.169 56.048 0.131 0.000 1.309 26 H CB -0.041 29.788 29.762 0.112 0.000 1.392 26 H HN 0.282 nan 8.280 nan 0.000 0.554 27 D N -0.060 120.464 120.400 0.206 0.000 2.117 27 D HA -0.128 4.509 4.640 -0.005 0.000 0.197 27 D C 2.405 178.815 176.300 0.184 0.000 0.987 27 D CA 0.709 54.848 54.000 0.232 0.000 0.829 27 D CB -0.078 40.886 40.800 0.274 0.000 0.961 27 D HN 0.207 nan 8.370 nan 0.000 0.460 28 V N 0.622 120.611 119.914 0.126 0.000 2.343 28 V HA -0.195 3.922 4.120 -0.005 0.000 0.247 28 V C 2.647 178.630 176.094 -0.185 0.000 1.051 28 V CA 0.961 63.198 62.300 -0.105 0.000 1.036 28 V CB -0.405 31.375 31.823 -0.073 0.000 0.654 28 V HN 0.061 nan 8.190 nan 0.000 0.451 29 V N 0.266 120.083 119.914 -0.162 0.000 2.407 29 V HA -0.230 3.887 4.120 -0.005 0.000 0.248 29 V C 2.203 178.189 176.094 -0.181 0.000 1.055 29 V CA 2.054 64.217 62.300 -0.228 0.000 1.049 29 V CB -0.660 30.891 31.823 -0.452 0.000 0.662 29 V HN 0.579 nan 8.190 nan 0.000 0.455 30 D N -0.411 119.926 120.400 -0.105 0.000 2.183 30 D HA -0.140 4.497 4.640 -0.005 0.000 0.203 30 D C 2.152 178.422 176.300 -0.051 0.000 0.969 30 D CA 1.085 55.077 54.000 -0.012 0.000 0.842 30 D CB -0.025 40.833 40.800 0.096 0.000 0.957 30 D HN 0.483 nan 8.370 nan 0.000 0.484 31 E N 0.760 120.885 120.200 -0.126 0.000 2.077 31 E HA -0.112 4.236 4.350 -0.005 0.000 0.193 31 E C 2.009 178.500 176.600 -0.182 0.000 0.989 31 E CA 0.674 56.950 56.400 -0.207 0.000 0.800 31 E CB -0.122 29.238 29.700 -0.566 0.000 0.746 31 E HN -0.006 nan 8.360 nan 0.000 0.452 32 V N 0.667 120.466 119.914 -0.190 0.000 2.358 32 V HA -0.197 3.920 4.120 -0.005 0.000 0.246 32 V C 2.379 178.414 176.094 -0.099 0.000 1.047 32 V CA 2.091 64.304 62.300 -0.145 0.000 1.035 32 V CB -0.466 31.270 31.823 -0.144 0.000 0.658 32 V HN 0.229 nan 8.190 nan 0.000 0.452 33 R N -0.034 120.416 120.500 -0.083 0.000 2.120 33 R HA -0.171 4.166 4.340 -0.005 0.000 0.234 33 R C 2.397 178.673 176.300 -0.041 0.000 1.123 33 R CA 1.552 57.620 56.100 -0.053 0.000 0.975 33 R CB -0.267 30.015 30.300 -0.031 0.000 0.866 33 R HN 0.492 nan 8.270 nan 0.000 0.446 34 K N 1.044 121.419 120.400 -0.041 0.000 1.991 34 K HA -0.116 4.201 4.320 -0.005 0.000 0.207 34 K C 1.784 178.363 176.600 -0.034 0.000 1.045 34 K CA 1.168 57.438 56.287 -0.027 0.000 0.937 34 K CB 0.149 32.638 32.500 -0.018 0.000 0.720 34 K HN -0.092 nan 8.250 nan 0.000 0.438 35 K N 0.408 120.778 120.400 -0.051 0.000 2.097 35 K HA -0.124 4.193 4.320 -0.005 0.000 0.206 35 K C 1.891 178.464 176.600 -0.045 0.000 1.049 35 K CA 0.948 57.206 56.287 -0.048 0.000 0.933 35 K CB -0.090 32.370 32.500 -0.066 0.000 0.717 35 K HN 0.180 nan 8.250 nan 0.000 0.442 36 L N 0.542 121.733 121.223 -0.054 0.000 2.592 36 L HA 0.094 4.431 4.340 -0.005 0.000 0.227 36 L C 0.360 177.203 176.870 -0.044 0.000 1.127 36 L CA 0.359 55.167 54.840 -0.052 0.000 0.884 36 L CB -0.656 41.364 42.059 -0.065 0.000 1.065 36 L HN 0.061 nan 8.230 nan 0.000 0.457 37 K N 0.257 120.635 120.400 -0.036 0.000 3.077 37 K HA -0.191 4.126 4.320 -0.005 0.000 0.264 37 K C -0.411 176.171 176.600 -0.031 0.000 1.008 37 K CA 0.713 56.983 56.287 -0.027 0.000 0.740 37 K CB -1.744 30.743 32.500 -0.022 0.000 1.273 37 K HN 0.270 nan 8.250 nan 0.000 0.477 38 T N 0.024 114.555 114.554 -0.038 0.000 2.824 38 T HA 0.332 4.679 4.350 -0.005 0.000 0.282 38 T C 0.959 175.641 174.700 -0.031 0.000 0.993 38 T CA -0.838 61.237 62.100 -0.042 0.000 0.967 38 T CB 1.427 70.257 68.868 -0.064 0.000 0.960 38 T HN 0.199 nan 8.240 nan 0.000 0.441 39 R N 1.977 122.465 120.500 -0.020 0.000 2.073 39 R HA 0.105 4.442 4.340 -0.005 0.000 0.229 39 R C 0.380 176.676 176.300 -0.006 0.000 1.120 39 R CA 0.690 56.786 56.100 -0.007 0.000 0.967 39 R CB -0.370 29.931 30.300 0.002 0.000 0.862 39 R HN 0.206 nan 8.270 nan 0.000 0.436 40 K N 2.473 122.866 120.400 -0.012 0.000 2.167 40 K HA 0.263 4.580 4.320 -0.005 0.000 0.275 40 K C -1.025 175.562 176.600 -0.022 0.000 1.103 40 K CA -0.154 56.129 56.287 -0.006 0.000 0.963 40 K CB 0.256 32.760 32.500 0.005 0.000 1.243 40 K HN -0.020 nan 8.250 nan 0.000 0.407 41 V N 0.639 120.536 119.914 -0.027 0.000 2.888 41 V HA 0.746 4.863 4.120 -0.005 0.000 0.309 41 V C 0.302 176.358 176.094 -0.062 0.000 1.114 41 V CA -1.008 61.262 62.300 -0.050 0.000 0.940 41 V CB 2.335 34.115 31.823 -0.073 0.000 1.021 41 V HN 0.751 nan 8.190 nan 0.000 0.426 42 G N 1.320 110.079 108.800 -0.068 0.000 2.682 42 G HA2 0.740 4.697 3.960 -0.005 0.000 0.290 42 G HA3 0.740 4.697 3.960 -0.005 0.000 0.290 42 G C -1.651 173.211 174.900 -0.063 0.000 1.425 42 G CA -0.598 44.441 45.100 -0.102 0.000 0.807 42 G HN 1.113 nan 8.290 nan 0.000 0.482 43 H N -2.636 116.401 119.070 -0.054 0.000 2.737 43 H HA 0.731 5.284 4.556 -0.005 0.000 0.358 43 H C 0.500 175.814 175.328 -0.024 0.000 1.187 43 H CA -0.764 55.246 56.048 -0.062 0.000 1.221 43 H CB 1.982 31.704 29.762 -0.066 0.000 1.799 43 H HN 0.758 nan 8.280 nan 0.000 0.568 44 G N -0.803 108.110 108.800 0.188 0.000 4.098 44 G HA2 0.511 4.468 3.960 -0.005 0.000 0.300 44 G HA3 0.511 4.468 3.960 -0.005 0.000 0.300 44 G C -0.152 174.885 174.900 0.230 0.000 1.187 44 G CA -0.214 44.981 45.100 0.160 0.000 0.964 44 G HN 1.105 nan 8.290 nan 0.000 0.559 45 G N 0.105 109.129 108.800 0.374 0.000 2.163 45 G HA2 0.266 4.223 3.960 -0.005 0.000 0.191 45 G HA3 0.266 4.223 3.960 -0.005 0.000 0.191 45 G C -0.356 174.596 174.900 0.086 0.000 1.517 45 G CA -0.831 44.406 45.100 0.228 0.000 1.024 45 G HN 0.304 nan 8.290 nan 0.000 0.664 46 T N 2.267 116.888 114.554 0.111 0.000 2.928 46 T HA 0.416 4.763 4.350 -0.005 0.000 0.305 46 T C 0.218 174.899 174.700 -0.031 0.000 1.035 46 T CA 0.202 62.266 62.100 -0.060 0.000 1.145 46 T CB 1.424 70.365 68.868 0.121 0.000 0.963 46 T HN 0.573 nan 8.240 nan 0.000 0.545 47 L N 3.583 124.751 121.223 -0.091 0.000 2.341 47 L HA 0.415 4.752 4.340 -0.005 0.000 0.278 47 L C -0.251 176.611 176.870 -0.012 0.000 1.005 47 L CA -0.676 54.143 54.840 -0.034 0.000 0.818 47 L CB 1.483 43.489 42.059 -0.088 0.000 1.259 47 L HN 0.538 nan 8.230 nan 0.000 0.418 48 D N 5.574 126.007 120.400 0.055 0.000 2.400 48 D HA 0.080 4.717 4.640 -0.005 0.000 0.238 48 D C -1.681 174.663 176.300 0.073 0.000 1.157 48 D CA -1.147 52.928 54.000 0.126 0.000 0.889 48 D CB 0.669 41.672 40.800 0.339 0.000 1.199 48 D HN 0.372 nan 8.370 nan 0.000 0.436 49 P HA -0.123 nan 4.420 nan 0.000 0.216 49 P C 1.332 178.684 177.300 0.087 0.000 1.150 49 P CA 0.992 64.125 63.100 0.055 0.000 0.837 49 P CB -0.057 31.671 31.700 0.046 0.000 0.786 50 F N -1.649 118.281 119.950 -0.034 0.000 2.661 50 F HA 0.344 4.869 4.527 -0.004 0.000 0.298 50 F C 0.789 176.583 175.800 -0.009 0.000 1.137 50 F CA -0.355 57.630 58.000 -0.025 0.000 1.454 50 F CB -0.495 38.490 39.000 -0.024 0.000 1.103 50 F HN -0.194 nan 8.300 nan 0.000 0.577 51 A N 0.227 122.669 122.820 -0.630 0.000 2.261 51 A HA 0.721 5.038 4.320 -0.005 0.000 0.323 51 A C -0.305 177.097 177.584 -0.305 0.000 1.107 51 A CA -0.055 51.602 52.037 -0.633 0.000 0.883 51 A CB 0.448 19.089 19.000 -0.600 0.000 1.251 51 A HN 0.699 nan 8.150 nan 0.000 0.502 52 C N -2.472 116.684 119.300 -0.240 0.000 3.236 52 C HA 1.056 5.513 4.460 -0.005 0.000 0.312 52 C C 0.414 175.272 174.990 -0.222 0.000 1.374 52 C CA 0.037 58.895 59.018 -0.268 0.000 1.455 52 C CB 0.894 28.522 27.740 -0.186 0.000 1.834 52 C HN 2.713 nan 8.230 nan 0.000 0.460 53 G N -0.137 108.431 108.800 -0.387 0.000 2.270 53 G HA2 0.345 4.302 3.960 -0.005 0.000 0.268 53 G HA3 0.345 4.302 3.960 -0.005 0.000 0.268 53 G C -1.200 173.608 174.900 -0.153 0.000 1.312 53 G CA -0.208 44.809 45.100 -0.137 0.000 1.050 53 G HN 1.730 nan 8.290 nan 0.000 0.474 54 V N 0.687 120.569 119.914 -0.054 0.000 2.529 54 V HA 0.466 4.583 4.120 -0.005 0.000 0.292 54 V C 0.301 176.347 176.094 -0.080 0.000 1.028 54 V CA 0.419 62.696 62.300 -0.039 0.000 1.074 54 V CB 0.921 32.741 31.823 -0.005 0.000 0.958 54 V HN 1.006 nan 8.190 nan 0.000 0.481 55 L N 7.221 128.388 121.223 -0.093 0.000 2.404 55 L HA 0.555 4.892 4.340 -0.005 0.000 0.272 55 L C -0.459 176.340 176.870 -0.118 0.000 0.980 55 L CA -0.176 54.594 54.840 -0.117 0.000 0.836 55 L CB 1.358 43.324 42.059 -0.155 0.000 1.238 55 L HN 0.402 nan 8.230 nan 0.000 0.408 56 I N 5.996 126.486 120.570 -0.133 0.000 2.471 56 I HA 0.210 4.378 4.170 -0.005 0.000 0.286 56 I C 0.056 176.075 176.117 -0.162 0.000 1.079 56 I CA 0.038 61.197 61.300 -0.235 0.000 1.398 56 I CB 0.672 38.401 38.000 -0.450 0.000 1.403 56 I HN 0.429 nan 8.210 nan 0.000 0.530 57 I N 5.280 125.750 120.570 -0.166 0.000 2.433 57 I HA 0.440 4.607 4.170 -0.005 0.000 0.292 57 I C 0.598 176.649 176.117 -0.110 0.000 1.001 57 I CA -0.321 60.916 61.300 -0.104 0.000 1.119 57 I CB 1.768 39.708 38.000 -0.100 0.000 1.289 57 I HN 0.555 nan 8.210 nan 0.000 0.438 58 G N 5.524 114.283 108.800 -0.068 0.000 2.416 58 G HA2 0.593 4.550 3.960 -0.005 0.000 0.324 58 G HA3 0.593 4.550 3.960 -0.005 0.000 0.324 58 G C -0.995 173.884 174.900 -0.035 0.000 1.194 58 G CA -0.289 44.788 45.100 -0.038 0.000 0.922 58 G HN 0.311 nan 8.290 nan 0.000 0.467 59 V N 3.108 123.001 119.914 -0.034 0.000 2.459 59 V HA 0.368 4.485 4.120 -0.005 0.000 0.295 59 V C 0.765 176.833 176.094 -0.044 0.000 1.029 59 V CA -0.503 61.765 62.300 -0.054 0.000 0.874 59 V CB 0.560 32.334 31.823 -0.081 0.000 0.985 59 V HN 1.115 nan 8.190 nan 0.000 0.438 60 N N 2.403 121.073 118.700 -0.051 0.000 1.188 60 N HA -0.309 4.428 4.740 -0.005 0.000 0.128 60 N C 1.054 176.639 175.510 0.126 0.000 0.759 60 N CA 1.406 54.448 53.050 -0.014 0.000 0.905 60 N CB -0.597 37.745 38.487 -0.242 0.000 1.156 60 N HN 0.725 nan 8.380 nan 0.000 0.553 61 Q N 0.526 120.525 119.800 0.332 0.000 2.376 61 Q HA -0.083 4.255 4.340 -0.005 0.000 0.211 61 Q C 2.077 178.184 176.000 0.178 0.000 0.986 61 Q CA 1.785 57.756 55.803 0.280 0.000 0.886 61 Q CB -0.706 28.172 28.738 0.233 0.000 0.927 61 Q HN 0.702 nan 8.270 nan 0.000 0.457 62 G N 0.627 109.502 108.800 0.124 0.000 2.471 62 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.219 62 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.219 62 G C 1.525 176.492 174.900 0.111 0.000 1.125 62 G CA 1.412 46.563 45.100 0.085 0.000 0.775 62 G HN 0.531 nan 8.290 nan 0.000 0.548 63 T N -0.801 113.811 114.554 0.096 0.000 2.881 63 T HA -0.063 4.284 4.350 -0.005 0.000 0.270 63 T C 2.171 176.949 174.700 0.130 0.000 1.068 63 T CA 0.759 62.910 62.100 0.085 0.000 1.131 63 T CB -0.276 68.624 68.868 0.053 0.000 0.871 63 T HN 0.356 nan 8.240 nan 0.000 0.479 64 R N 1.095 121.702 120.500 0.179 0.000 2.339 64 R HA 0.236 4.573 4.340 -0.005 0.000 0.199 64 R C 1.836 178.312 176.300 0.294 0.000 1.018 64 R CA 1.010 57.241 56.100 0.218 0.000 1.036 64 R CB -0.514 29.952 30.300 0.277 0.000 0.899 64 R HN 0.710 nan 8.270 nan 0.000 0.473 65 I N -3.928 116.842 120.570 0.333 0.000 4.050 65 I HA 0.126 4.293 4.170 -0.005 0.000 0.327 65 I C 1.089 177.534 176.117 0.547 0.000 1.473 65 I CA -0.099 61.508 61.300 0.511 0.000 1.124 65 I CB 0.227 38.490 38.000 0.439 0.000 1.129 65 I HN -0.060 nan 8.210 nan 0.000 0.428 66 L N 2.058 123.499 121.223 0.363 0.000 2.201 66 L HA -0.132 4.205 4.340 -0.005 0.000 0.212 66 L C 2.739 179.820 176.870 0.351 0.000 1.105 66 L CA 1.842 56.909 54.840 0.377 0.000 0.775 66 L CB -0.412 41.745 42.059 0.164 0.000 0.913 66 L HN 0.494 nan 8.230 nan 0.000 0.440 67 E N 0.215 120.497 120.200 0.138 0.000 2.209 67 E HA -0.260 4.087 4.350 -0.005 0.000 0.196 67 E C 1.841 178.407 176.600 -0.058 0.000 0.993 67 E CA 1.407 57.786 56.400 -0.034 0.000 0.819 67 E CB -0.446 29.117 29.700 -0.230 0.000 0.745 67 E HN 0.383 nan 8.360 nan 0.000 0.477 68 F N 0.037 120.100 119.950 0.188 0.000 2.546 68 F HA -0.016 4.509 4.527 -0.003 0.000 0.298 68 F C 1.158 176.992 175.800 0.057 0.000 1.120 68 F CA 0.779 58.848 58.000 0.115 0.000 1.456 68 F CB -0.207 38.828 39.000 0.059 0.000 1.088 68 F HN 0.041 nan 8.300 nan 0.000 0.572 69 Y N -0.461 120.045 120.300 0.343 0.000 2.523 69 Y HA 0.011 4.558 4.550 -0.004 0.000 0.279 69 Y C 2.235 178.232 175.900 0.161 0.000 1.139 69 Y CA 0.314 58.572 58.100 0.265 0.000 1.296 69 Y CB -0.303 38.303 38.460 0.244 0.000 1.045 69 Y HN -0.033 nan 8.280 nan 0.000 0.538 70 K N 0.838 121.383 120.400 0.241 0.000 2.147 70 K HA -0.186 4.131 4.320 -0.005 0.000 0.205 70 K C 0.247 176.920 176.600 0.122 0.000 1.049 70 K CA 2.131 58.512 56.287 0.157 0.000 0.936 70 K CB -0.079 32.484 32.500 0.104 0.000 0.722 70 K HN 0.274 nan 8.250 nan 0.000 0.446 71 D N 0.516 120.983 120.400 0.113 0.000 2.340 71 D HA 0.086 4.723 4.640 -0.005 0.000 0.220 71 D C 0.068 176.399 176.300 0.051 0.000 1.039 71 D CA 0.201 54.254 54.000 0.089 0.000 0.866 71 D CB 0.212 41.072 40.800 0.100 0.000 0.913 71 D HN 0.131 nan 8.370 nan 0.000 0.523 72 L N 0.668 121.906 121.223 0.025 0.000 2.456 72 L HA 0.275 4.612 4.340 -0.005 0.000 0.257 72 L C 0.808 177.686 176.870 0.013 0.000 1.162 72 L CA -0.602 54.198 54.840 -0.067 0.000 0.808 72 L CB 0.720 42.699 42.059 -0.134 0.000 1.136 72 L HN -0.189 nan 8.230 nan 0.000 0.466 73 K N 1.189 121.570 120.400 -0.031 0.000 2.118 73 K HA 0.402 4.719 4.320 -0.005 0.000 0.264 73 K C -0.894 175.743 176.600 0.062 0.000 1.000 73 K CA -0.704 55.613 56.287 0.050 0.000 0.929 73 K CB 1.093 33.561 32.500 -0.054 0.000 1.021 73 K HN 0.281 nan 8.250 nan 0.000 0.463 74 K N 0.537 121.026 120.400 0.148 0.000 2.340 74 K HA 0.497 4.814 4.320 -0.005 0.000 0.244 74 K C -1.215 175.436 176.600 0.085 0.000 0.973 74 K CA -0.714 55.614 56.287 0.069 0.000 0.828 74 K CB 2.131 34.719 32.500 0.146 0.000 1.226 74 K HN 0.191 nan 8.250 nan 0.000 0.437 75 V N 2.510 122.352 119.914 -0.119 0.000 2.531 75 V HA 0.466 4.583 4.120 -0.005 0.000 0.301 75 V C -1.412 174.533 176.094 -0.249 0.000 1.034 75 V CA -0.813 61.498 62.300 0.019 0.000 0.865 75 V CB 1.041 32.957 31.823 0.154 0.000 0.995 75 V HN 0.593 nan 8.190 nan 0.000 0.424 76 Y N 2.369 122.707 120.300 0.064 0.000 2.446 76 Y HA 0.490 5.037 4.550 -0.004 0.000 0.345 76 Y C -0.655 175.229 175.900 -0.027 0.000 0.984 76 Y CA -0.526 57.584 58.100 0.015 0.000 1.058 76 Y CB 2.244 40.692 38.460 -0.020 0.000 1.220 76 Y HN 0.775 nan 8.280 nan 0.000 0.455 77 W N 6.117 127.386 121.300 -0.052 0.000 2.413 77 W HA 0.674 5.331 4.660 -0.006 0.000 0.308 77 W C -1.911 174.485 176.519 -0.206 0.000 0.997 77 W CA -0.933 56.303 57.345 -0.180 0.000 1.447 77 W CB 0.788 30.154 29.460 -0.157 0.000 1.263 77 W HN 0.392 nan 8.180 nan 0.000 0.416 78 V N 6.477 125.797 119.914 -0.991 0.000 2.834 78 V HA 0.591 4.708 4.120 -0.005 0.000 0.313 78 V C -0.886 174.355 176.094 -1.422 0.000 1.060 78 V CA -0.854 60.856 62.300 -0.983 0.000 0.989 78 V CB 1.817 33.194 31.823 -0.743 0.000 1.041 78 V HN 0.472 nan 8.190 nan 0.000 0.459 79 K N 6.294 126.171 120.400 -0.872 0.000 2.471 79 K HA 0.652 4.969 4.320 -0.005 0.000 0.252 79 K C -0.866 175.556 176.600 -0.296 0.000 0.938 79 K CA -0.730 55.203 56.287 -0.590 0.000 0.796 79 K CB 1.581 33.865 32.500 -0.361 0.000 1.161 79 K HN 0.874 nan 8.250 nan 0.000 0.425 80 M N 1.603 121.062 119.600 -0.234 0.000 2.716 80 M HA 0.569 5.046 4.480 -0.005 0.000 0.307 80 M C -0.962 175.290 176.300 -0.080 0.000 1.223 80 M CA -1.011 54.209 55.300 -0.134 0.000 0.871 80 M CB 2.256 34.779 32.600 -0.128 0.000 1.739 80 M HN 0.465 nan 8.290 nan 0.000 0.475 81 R N 1.919 122.383 120.500 -0.061 0.000 2.337 81 R HA 0.637 4.974 4.340 -0.005 0.000 0.319 81 R C -1.568 174.708 176.300 -0.041 0.000 0.954 81 R CA -0.491 55.585 56.100 -0.040 0.000 0.840 81 R CB 1.132 31.413 30.300 -0.032 0.000 1.164 81 R HN 0.895 nan 8.270 nan 0.000 0.472 82 L N 3.534 124.739 121.223 -0.031 0.000 2.439 82 L HA 0.242 4.579 4.340 -0.005 0.000 0.269 82 L C 1.378 178.234 176.870 -0.024 0.000 1.179 82 L CA 0.844 55.667 54.840 -0.028 0.000 0.828 82 L CB 0.984 43.032 42.059 -0.018 0.000 1.106 82 L HN 1.075 nan 8.230 nan 0.000 0.467 83 G N 2.228 111.014 108.800 -0.024 0.000 2.179 83 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.260 83 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.260 83 G C -0.565 174.323 174.900 -0.020 0.000 0.977 83 G CA 0.234 45.322 45.100 -0.018 0.000 0.641 83 G HN 0.436 nan 8.290 nan 0.000 0.533 84 L N 0.840 122.046 121.223 -0.029 0.000 2.346 84 L HA 0.883 5.220 4.340 -0.005 0.000 0.276 84 L C -0.352 176.496 176.870 -0.037 0.000 1.006 84 L CA -1.229 53.594 54.840 -0.029 0.000 0.817 84 L CB 1.391 43.431 42.059 -0.033 0.000 1.272 84 L HN 0.142 nan 8.230 nan 0.000 0.421 85 I N 3.885 124.442 120.570 -0.021 0.000 2.569 85 I HA 0.491 4.658 4.170 -0.005 0.000 0.290 85 I C -0.404 175.725 176.117 0.019 0.000 1.088 85 I CA -0.447 60.850 61.300 -0.006 0.000 1.047 85 I CB 2.312 40.319 38.000 0.011 0.000 1.237 85 I HN 0.739 nan 8.210 nan 0.000 0.421 86 T N -0.010 114.573 114.554 0.049 0.000 2.888 86 T HA 0.428 4.775 4.350 -0.005 0.000 0.288 86 T C 0.573 175.321 174.700 0.079 0.000 1.063 86 T CA -0.662 61.454 62.100 0.026 0.000 1.010 86 T CB 2.141 70.983 68.868 -0.042 0.000 1.214 86 T HN 0.589 nan 8.240 nan 0.000 0.533 87 E N 0.215 120.415 120.200 -0.001 0.000 2.107 87 E HA -0.049 4.299 4.350 -0.005 0.000 0.191 87 E C 1.961 178.500 176.600 -0.101 0.000 0.982 87 E CA 1.527 57.932 56.400 0.009 0.000 0.809 87 E CB -0.149 29.575 29.700 0.040 0.000 0.756 87 E HN 0.877 nan 8.360 nan 0.000 0.459 88 T N -2.414 111.956 114.554 -0.306 0.000 3.100 88 T HA 0.004 4.351 4.350 -0.005 0.000 0.253 88 T C 0.569 175.164 174.700 -0.175 0.000 1.118 88 T CA -0.141 61.671 62.100 -0.480 0.000 1.058 88 T CB 0.029 68.473 68.868 -0.707 0.000 0.953 88 T HN 0.104 nan 8.240 nan 0.000 0.515 89 F N 1.508 121.350 119.950 -0.181 0.000 2.656 89 F HA -0.113 4.411 4.527 -0.005 0.000 0.381 89 F C 0.061 175.710 175.800 -0.251 0.000 0.603 89 F CA 0.537 58.442 58.000 -0.158 0.000 1.335 89 F CB -2.199 36.739 39.000 -0.104 0.000 1.836 89 F HN 0.663 nan 8.300 nan 0.000 0.290 90 D N -0.958 119.319 120.400 -0.206 0.000 2.533 90 D HA 0.512 5.149 4.640 -0.005 0.000 0.247 90 D C 0.824 176.888 176.300 -0.394 0.000 1.056 90 D CA -0.733 52.963 54.000 -0.507 0.000 1.054 90 D CB 0.035 40.097 40.800 -1.230 0.000 1.400 90 D HN -0.148 nan 8.370 nan 0.000 0.533 91 I N 0.127 120.457 120.570 -0.400 0.000 2.800 91 I HA -0.136 4.032 4.170 -0.005 0.000 0.266 91 I C 1.695 177.710 176.117 -0.169 0.000 1.249 91 I CA 1.917 63.100 61.300 -0.194 0.000 1.458 91 I CB -0.600 37.356 38.000 -0.073 0.000 1.093 91 I HN 0.667 nan 8.210 nan 0.000 0.466 92 T N -2.737 111.673 114.554 -0.240 0.000 3.081 92 T HA 0.252 4.600 4.350 -0.005 0.000 0.255 92 T C 1.131 175.719 174.700 -0.185 0.000 1.113 92 T CA 0.183 62.183 62.100 -0.167 0.000 1.082 92 T CB -0.757 68.020 68.868 -0.151 0.000 0.939 92 T HN 0.321 nan 8.240 nan 0.000 0.506 93 G N 0.914 109.577 108.800 -0.229 0.000 2.444 93 G HA2 0.385 4.343 3.960 -0.005 0.000 0.268 93 G HA3 0.385 4.343 3.960 -0.005 0.000 0.268 93 G C -0.610 174.210 174.900 -0.132 0.000 1.203 93 G CA -0.703 44.261 45.100 -0.227 0.000 0.835 93 G HN 0.536 nan 8.290 nan 0.000 0.543 94 E N 0.939 121.076 120.200 -0.105 0.000 2.480 94 E HA 0.091 4.438 4.350 -0.005 0.000 0.258 94 E C 0.303 176.879 176.600 -0.040 0.000 0.984 94 E CA -0.445 55.921 56.400 -0.056 0.000 0.930 94 E CB 0.511 30.191 29.700 -0.034 0.000 0.936 94 E HN 0.146 nan 8.360 nan 0.000 0.466 95 V N 5.813 125.709 119.914 -0.031 0.000 2.599 95 V HA -0.074 4.044 4.120 -0.005 0.000 0.300 95 V C 1.289 177.380 176.094 -0.005 0.000 1.034 95 V CA 0.521 62.810 62.300 -0.019 0.000 1.115 95 V CB 0.950 32.763 31.823 -0.018 0.000 0.934 95 V HN 0.753 nan 8.190 nan 0.000 0.485 96 V N 1.254 121.172 119.914 0.006 0.000 3.523 96 V HA 0.459 4.576 4.120 -0.005 0.000 0.255 96 V C 0.435 176.537 176.094 0.014 0.000 1.226 96 V CA 0.758 63.068 62.300 0.016 0.000 1.092 96 V CB 0.184 32.027 31.823 0.033 0.000 0.817 96 V HN 0.914 nan 8.190 nan 0.000 0.458 97 E N -0.022 120.184 120.200 0.009 0.000 2.400 97 E HA 0.354 4.702 4.350 -0.005 0.000 0.285 97 E C -1.392 175.208 176.600 -0.001 0.000 1.005 97 E CA -0.316 56.088 56.400 0.007 0.000 0.816 97 E CB 1.924 31.631 29.700 0.013 0.000 1.220 97 E HN 0.338 nan 8.360 nan 0.000 0.426 98 E N 4.085 124.284 120.200 -0.002 0.000 3.909 98 E HA 0.184 4.531 4.350 -0.005 0.000 0.236 98 E C -0.608 175.989 176.600 -0.005 0.000 1.222 98 E CA -0.448 55.949 56.400 -0.006 0.000 1.205 98 E CB 0.566 30.262 29.700 -0.008 0.000 1.249 98 E HN 0.275 nan 8.360 nan 0.000 0.411 99 R N 0.618 121.115 120.500 -0.005 0.000 2.652 99 R HA 0.245 4.582 4.340 -0.005 0.000 0.272 99 R C -0.272 176.024 176.300 -0.006 0.000 1.162 99 R CA 0.063 56.161 56.100 -0.004 0.000 1.199 99 R CB 0.674 30.972 30.300 -0.003 0.000 1.166 99 R HN 0.414 nan 8.270 nan 0.000 0.597 100 E N 0.706 120.902 120.200 -0.006 0.000 2.070 100 E HA 0.089 4.436 4.350 -0.005 0.000 0.261 100 E C -0.743 175.852 176.600 -0.008 0.000 0.926 100 E CA -0.299 56.098 56.400 -0.006 0.000 0.760 100 E CB 0.922 30.620 29.700 -0.004 0.000 1.133 100 E HN 0.374 nan 8.360 nan 0.000 0.420 101 c N 4.484 123.079 118.600 -0.009 0.000 2.601 101 c HA 0.019 4.586 4.570 -0.005 0.000 0.405 101 c C 0.269 174.353 174.090 -0.009 0.000 1.441 101 c CA -0.359 55.964 56.329 -0.011 0.000 1.555 101 c CB -1.066 41.436 42.510 -0.013 0.000 2.450 101 c HN 0.552 nan 8.230 nan 0.000 0.614 102 N N 5.243 123.936 118.700 -0.011 0.000 2.801 102 N HA 0.431 5.168 4.740 -0.005 0.000 0.235 102 N C -0.709 174.795 175.510 -0.011 0.000 1.069 102 N CA -0.020 53.024 53.050 -0.009 0.000 0.946 102 N CB 1.314 39.796 38.487 -0.009 0.000 1.212 102 N HN 0.477 nan 8.380 nan 0.000 0.509 103 V N 0.301 120.210 119.914 -0.008 0.000 3.078 103 V HA 0.498 4.615 4.120 -0.005 0.000 0.311 103 V C 0.155 176.248 176.094 -0.001 0.000 1.138 103 V CA -0.899 61.396 62.300 -0.007 0.000 1.007 103 V CB 2.354 34.172 31.823 -0.009 0.000 1.045 103 V HN 0.545 nan 8.190 nan 0.000 0.432 104 T N -1.896 112.658 114.554 0.000 0.000 2.859 104 T HA 0.417 4.764 4.350 -0.005 0.000 0.281 104 T C 0.799 175.506 174.700 0.011 0.000 1.005 104 T CA -0.301 61.803 62.100 0.005 0.000 1.025 104 T CB 1.680 70.550 68.868 0.003 0.000 0.977 104 T HN 0.756 nan 8.240 nan 0.000 0.458 105 E N 0.521 120.731 120.200 0.016 0.000 2.315 105 E HA -0.310 4.037 4.350 -0.005 0.000 0.215 105 E C 1.672 178.290 176.600 0.029 0.000 1.069 105 E CA 1.785 58.200 56.400 0.025 0.000 0.859 105 E CB 0.051 29.768 29.700 0.028 0.000 0.743 105 E HN 0.682 nan 8.360 nan 0.000 0.469 106 E N 0.144 120.356 120.200 0.021 0.000 2.046 106 E HA -0.132 4.215 4.350 -0.005 0.000 0.190 106 E C 1.869 178.482 176.600 0.021 0.000 0.982 106 E CA 1.182 57.595 56.400 0.021 0.000 0.800 106 E CB -0.110 29.597 29.700 0.011 0.000 0.756 106 E HN 0.386 nan 8.360 nan 0.000 0.449 107 E N 0.539 120.746 120.200 0.011 0.000 2.051 107 E HA -0.133 4.214 4.350 -0.005 0.000 0.192 107 E C 2.299 178.908 176.600 0.016 0.000 0.991 107 E CA 0.864 57.268 56.400 0.007 0.000 0.799 107 E CB -0.190 29.507 29.700 -0.005 0.000 0.748 107 E HN 0.198 nan 8.360 nan 0.000 0.449 108 I N 0.988 121.567 120.570 0.015 0.000 2.143 108 I HA -0.371 3.796 4.170 -0.005 0.000 0.245 108 I C 2.566 178.699 176.117 0.027 0.000 1.068 108 I CA 1.266 62.575 61.300 0.015 0.000 1.326 108 I CB -0.278 37.732 38.000 0.017 0.000 1.028 108 I HN 0.150 nan 8.210 nan 0.000 0.412 109 R N 0.308 120.844 120.500 0.059 0.000 2.091 109 R HA -0.225 4.112 4.340 -0.005 0.000 0.238 109 R C 2.093 178.508 176.300 0.190 0.000 1.136 109 R CA 1.657 57.838 56.100 0.135 0.000 0.959 109 R CB -0.564 29.810 30.300 0.124 0.000 0.856 109 R HN 0.536 nan 8.270 nan 0.000 0.437 110 E N 0.212 120.471 120.200 0.100 0.000 2.047 110 E HA -0.140 4.207 4.350 -0.005 0.000 0.191 110 E C 1.846 178.484 176.600 0.064 0.000 0.987 110 E CA 1.194 57.642 56.400 0.080 0.000 0.799 110 E CB -0.045 29.670 29.700 0.025 0.000 0.752 110 E HN 0.297 nan 8.360 nan 0.000 0.449 111 A N 0.818 123.659 122.820 0.034 0.000 1.972 111 A HA -0.128 4.189 4.320 -0.005 0.000 0.219 111 A C 2.136 179.776 177.584 0.092 0.000 1.169 111 A CA 1.079 53.136 52.037 0.033 0.000 0.635 111 A CB -0.467 18.559 19.000 0.044 0.000 0.810 111 A HN 0.375 nan 8.150 nan 0.000 0.446 112 I N -2.395 118.169 120.570 -0.009 0.000 2.617 112 I HA -0.100 4.068 4.170 -0.005 0.000 0.256 112 I C 1.526 177.455 176.117 -0.313 0.000 1.167 112 I CA 0.877 62.044 61.300 -0.221 0.000 1.469 112 I CB -0.023 37.671 38.000 -0.510 0.000 1.098 112 I HN 0.296 nan 8.210 nan 0.000 0.436 113 F N 0.108 120.026 119.950 -0.055 0.000 2.776 113 F HA -0.015 4.509 4.527 -0.006 0.000 0.300 113 F C 2.599 178.371 175.800 -0.047 0.000 1.116 113 F CA 0.463 58.437 58.000 -0.044 0.000 1.375 113 F CB -0.150 38.825 39.000 -0.041 0.000 1.109 113 F HN 0.021 nan 8.300 nan 0.000 0.585 114 S N -1.189 114.538 115.700 0.044 0.000 2.522 114 S HA -0.115 4.352 4.470 -0.005 0.000 0.227 114 S C 1.711 176.152 174.600 -0.264 0.000 0.986 114 S CA 0.589 58.718 58.200 -0.119 0.000 0.929 114 S CB -0.970 62.099 63.200 -0.219 0.000 0.769 114 S HN 0.305 nan 8.310 nan 0.000 0.529 115 F N 1.854 121.709 119.950 -0.159 0.000 2.615 115 F HA 0.272 4.795 4.527 -0.005 0.000 0.297 115 F C 1.024 176.743 175.800 -0.135 0.000 1.124 115 F CA -0.172 57.675 58.000 -0.256 0.000 1.451 115 F CB -0.082 38.707 39.000 -0.352 0.000 1.103 115 F HN -0.024 nan 8.300 nan 0.000 0.569 116 V N 0.968 120.940 119.914 0.097 0.000 2.694 116 V HA 0.326 4.444 4.120 -0.005 0.000 0.306 116 V C 0.691 176.837 176.094 0.087 0.000 1.054 116 V CA 0.689 63.060 62.300 0.118 0.000 1.161 116 V CB -0.229 31.712 31.823 0.196 0.000 0.916 116 V HN 0.540 nan 8.190 nan 0.000 0.490 117 G N 4.282 113.124 108.800 0.071 0.000 2.603 117 G HA2 -0.057 3.900 3.960 -0.005 0.000 0.686 117 G HA3 -0.057 3.900 3.960 -0.005 0.000 0.686 117 G C -0.556 174.380 174.900 0.061 0.000 1.286 117 G CA -0.195 44.933 45.100 0.046 0.000 0.871 117 G HN 1.078 nan 8.290 nan 0.000 0.568 118 E N -0.800 119.432 120.200 0.053 0.000 2.345 118 E HA 0.753 5.100 4.350 -0.005 0.000 0.259 118 E C 0.023 176.777 176.600 0.257 0.000 1.117 118 E CA -0.295 56.165 56.400 0.100 0.000 0.913 118 E CB 1.361 31.071 29.700 0.016 0.000 1.057 118 E HN 1.840 nan 8.360 nan 0.000 0.432 119 Y N -2.018 118.299 120.300 0.028 0.000 2.779 119 Y HA 0.318 4.865 4.550 -0.005 0.000 0.340 119 Y C -1.923 174.014 175.900 0.063 0.000 1.252 119 Y CA -1.489 56.642 58.100 0.051 0.000 1.072 119 Y CB 0.862 39.378 38.460 0.093 0.000 1.343 119 Y HN 0.423 nan 8.280 nan 0.000 0.450 120 D N 2.810 123.083 120.400 -0.211 0.000 2.411 120 D HA 0.105 4.742 4.640 -0.005 0.000 0.225 120 D C -1.090 174.988 176.300 -0.372 0.000 1.156 120 D CA 0.022 53.866 54.000 -0.259 0.000 0.874 120 D CB 1.462 42.236 40.800 -0.042 0.000 1.034 120 D HN 0.557 nan 8.370 nan 0.000 0.502 121 Q N 2.151 121.631 119.800 -0.533 0.000 2.278 121 Q HA 0.307 4.644 4.340 -0.005 0.000 0.257 121 Q C -0.931 175.032 176.000 -0.061 0.000 0.928 121 Q CA -0.726 54.904 55.803 -0.288 0.000 0.932 121 Q CB 1.635 30.180 28.738 -0.322 0.000 1.221 121 Q HN 0.189 nan 8.270 nan 0.000 0.434 122 V N 7.612 127.535 119.914 0.016 0.000 2.461 122 V HA 0.289 4.406 4.120 -0.005 0.000 0.275 122 V C -1.880 174.213 176.094 -0.002 0.000 1.047 122 V CA -1.329 60.974 62.300 0.005 0.000 0.955 122 V CB 0.987 32.818 31.823 0.013 0.000 0.988 122 V HN 0.798 nan 8.190 nan 0.000 0.471 123 P HA 0.252 nan 4.420 nan 0.000 0.272 123 P C -2.673 174.440 177.300 -0.312 0.000 1.223 123 P CA -1.556 61.377 63.100 -0.278 0.000 0.784 123 P CB 0.205 31.740 31.700 -0.275 0.000 0.923 124 P HA 0.036 nan 4.420 nan 0.000 0.272 124 P C 0.566 177.633 177.300 -0.387 0.000 1.223 124 P CA -0.036 62.786 63.100 -0.463 0.000 0.784 124 P CB 0.486 31.930 31.700 -0.427 0.000 0.923 125 A N 2.230 124.814 122.820 -0.393 0.000 2.019 125 A HA -0.148 4.169 4.320 -0.005 0.000 0.219 125 A C 0.720 178.116 177.584 -0.313 0.000 1.164 125 A CA 1.150 52.995 52.037 -0.320 0.000 0.644 125 A CB -1.258 17.548 19.000 -0.323 0.000 0.805 125 A HN 0.575 nan 8.150 nan 0.000 0.449 126 Y N 1.346 121.500 120.300 -0.243 0.000 2.691 126 Y HA 0.407 4.954 4.550 -0.005 0.000 0.338 126 Y C 0.721 176.605 175.900 -0.027 0.000 1.148 126 Y CA 0.269 58.319 58.100 -0.084 0.000 1.430 126 Y CB 0.311 38.710 38.460 -0.101 0.000 1.303 126 Y HN 0.330 nan 8.280 nan 0.000 0.499 127 S N -0.256 115.520 115.700 0.127 0.000 2.656 127 S HA 0.745 5.212 4.470 -0.005 0.000 0.273 127 S C 0.256 175.030 174.600 0.289 0.000 1.168 127 S CA -0.592 57.721 58.200 0.187 0.000 0.817 127 S CB 1.377 64.549 63.200 -0.046 0.000 1.146 127 S HN 0.385 nan 8.310 nan 0.000 0.475 128 A N 0.112 123.132 122.820 0.333 0.000 2.251 128 A HA 0.273 4.590 4.320 -0.005 0.000 0.209 128 A C 0.672 178.308 177.584 0.088 0.000 1.187 128 A CA 0.006 52.208 52.037 0.275 0.000 0.823 128 A CB -0.444 18.771 19.000 0.358 0.000 0.846 128 A HN 0.555 nan 8.150 nan 0.000 0.486 129 K N 1.243 121.683 120.400 0.067 0.000 2.397 129 K HA 0.146 4.464 4.320 -0.005 0.000 0.265 129 K C -0.267 176.319 176.600 -0.024 0.000 0.982 129 K CA 0.286 56.593 56.287 0.034 0.000 0.931 129 K CB 0.382 32.897 32.500 0.026 0.000 0.943 129 K HN 0.082 nan 8.250 nan 0.000 0.501 130 K N 1.673 122.072 120.400 -0.000 0.000 2.164 130 K HA 0.257 4.574 4.320 -0.005 0.000 0.258 130 K C -0.765 175.870 176.600 0.058 0.000 0.951 130 K CA -0.742 55.538 56.287 -0.011 0.000 0.844 130 K CB 1.134 33.620 32.500 -0.023 0.000 1.099 130 K HN 0.538 nan 8.250 nan 0.000 0.435 131 Y N 2.422 122.668 120.300 -0.090 0.000 2.349 131 Y HA 0.154 4.701 4.550 -0.005 0.000 0.324 131 Y C -0.433 175.425 175.900 -0.070 0.000 1.005 131 Y CA -0.816 57.238 58.100 -0.076 0.000 1.240 131 Y CB 0.624 39.031 38.460 -0.088 0.000 1.117 131 Y HN 0.688 nan 8.280 nan 0.000 0.463 132 K N 4.879 124.959 120.400 -0.532 0.000 3.148 132 K HA -0.227 4.090 4.320 -0.005 0.000 0.267 132 K C 0.909 177.349 176.600 -0.267 0.000 0.996 132 K CA 1.020 57.018 56.287 -0.482 0.000 0.737 132 K CB -1.682 30.366 32.500 -0.754 0.000 1.308 132 K HN 1.442 nan 8.250 nan 0.000 0.470 133 G N -0.419 108.280 108.800 -0.168 0.000 2.179 133 G HA2 -0.305 3.652 3.960 -0.005 0.000 0.260 133 G HA3 -0.305 3.652 3.960 -0.005 0.000 0.260 133 G C -0.128 174.711 174.900 -0.102 0.000 0.977 133 G CA 0.750 45.782 45.100 -0.113 0.000 0.641 133 G HN 0.444 nan 8.290 nan 0.000 0.533 134 E N 0.447 120.580 120.200 -0.112 0.000 2.195 134 E HA 0.442 4.789 4.350 -0.005 0.000 0.271 134 E C 0.217 176.731 176.600 -0.144 0.000 0.923 134 E CA -1.003 55.331 56.400 -0.109 0.000 0.790 134 E CB 1.135 30.783 29.700 -0.087 0.000 1.155 134 E HN 0.155 nan 8.360 nan 0.000 0.402 135 R N 1.656 122.004 120.500 -0.254 0.000 2.590 135 R HA 0.055 4.392 4.340 -0.005 0.000 0.274 135 R C 1.168 177.191 176.300 -0.462 0.000 1.061 135 R CA -0.202 55.612 56.100 -0.478 0.000 1.081 135 R CB 0.342 30.042 30.300 -0.999 0.000 0.984 135 R HN 0.419 nan 8.270 nan 0.000 0.448 136 L N 3.158 124.149 121.223 -0.386 0.000 2.291 136 L HA -0.147 4.190 4.340 -0.005 0.000 0.214 136 L C 1.719 178.396 176.870 -0.321 0.000 1.120 136 L CA 1.447 56.121 54.840 -0.278 0.000 0.799 136 L CB -0.491 41.456 42.059 -0.187 0.000 0.925 136 L HN 0.683 nan 8.230 nan 0.000 0.446 137 Y N -2.930 117.289 120.300 -0.135 0.000 2.519 137 Y HA 0.081 4.628 4.550 -0.005 0.000 0.287 137 Y C 2.221 178.026 175.900 -0.158 0.000 1.128 137 Y CA 0.212 58.200 58.100 -0.185 0.000 1.282 137 Y CB -0.741 37.733 38.460 0.024 0.000 1.027 137 Y HN -0.069 nan 8.280 nan 0.000 0.551 138 K N 1.651 121.955 120.400 -0.161 0.000 2.076 138 K HA 0.022 4.339 4.320 -0.005 0.000 0.204 138 K C 1.777 178.326 176.600 -0.087 0.000 1.051 138 K CA 0.981 57.252 56.287 -0.027 0.000 0.949 138 K CB -0.445 31.997 32.500 -0.096 0.000 0.726 138 K HN 0.510 nan 8.250 nan 0.000 0.443 139 L N 0.771 121.903 121.223 -0.152 0.000 2.131 139 L HA -0.140 4.197 4.340 -0.005 0.000 0.210 139 L C 2.613 179.378 176.870 -0.174 0.000 1.092 139 L CA 1.223 55.985 54.840 -0.130 0.000 0.759 139 L CB -0.515 41.473 42.059 -0.120 0.000 0.903 139 L HN 0.148 nan 8.230 nan 0.000 0.435 140 A N 0.112 122.751 122.820 -0.302 0.000 1.929 140 A HA -0.152 4.165 4.320 -0.005 0.000 0.216 140 A C 2.377 179.811 177.584 -0.250 0.000 1.176 140 A CA 1.092 52.850 52.037 -0.466 0.000 0.628 140 A CB -0.365 17.910 19.000 -1.207 0.000 0.816 140 A HN 0.304 nan 8.150 nan 0.000 0.444 141 R N -0.253 120.177 120.500 -0.117 0.000 2.148 141 R HA -0.080 4.257 4.340 -0.005 0.000 0.227 141 R C 1.595 177.903 176.300 0.013 0.000 1.103 141 R CA 1.334 57.462 56.100 0.046 0.000 0.983 141 R CB -0.194 30.162 30.300 0.094 0.000 0.874 141 R HN 0.630 nan 8.270 nan 0.000 0.451 142 E N -0.494 119.690 120.200 -0.026 0.000 2.482 142 E HA -0.006 4.342 4.350 -0.005 0.000 0.196 142 E C 0.653 177.236 176.600 -0.028 0.000 1.047 142 E CA 0.402 56.788 56.400 -0.022 0.000 0.869 142 E CB 0.365 30.046 29.700 -0.032 0.000 0.836 142 E HN 0.532 nan 8.360 nan 0.000 0.520 143 G N 2.048 110.823 108.800 -0.043 0.000 2.132 143 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.228 143 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.228 143 G C -0.093 174.768 174.900 -0.064 0.000 1.000 143 G CA -0.071 45.006 45.100 -0.038 0.000 0.693 143 G HN 0.148 nan 8.290 nan 0.000 0.515 144 K N 0.914 121.256 120.400 -0.097 0.000 2.357 144 K HA 0.422 4.739 4.320 -0.005 0.000 0.251 144 K C 0.211 176.715 176.600 -0.160 0.000 1.069 144 K CA -0.869 55.354 56.287 -0.107 0.000 0.994 144 K CB 1.069 33.516 32.500 -0.089 0.000 1.411 144 K HN 0.122 nan 8.250 nan 0.000 0.450 145 I N 5.022 125.503 120.570 -0.147 0.000 2.347 145 I HA 0.163 4.330 4.170 -0.005 0.000 0.294 145 I C 0.373 176.384 176.117 -0.178 0.000 1.090 145 I CA -0.333 60.863 61.300 -0.173 0.000 1.314 145 I CB -0.472 37.457 38.000 -0.118 0.000 1.423 145 I HN 0.441 nan 8.210 nan 0.000 0.503 146 I N 6.663 127.103 120.570 -0.217 0.000 2.392 146 I HA 0.263 4.430 4.170 -0.005 0.000 0.295 146 I C 0.276 176.275 176.117 -0.196 0.000 0.985 146 I CA -0.407 60.757 61.300 -0.227 0.000 1.221 146 I CB 0.966 38.796 38.000 -0.282 0.000 1.366 146 I HN 0.474 nan 8.210 nan 0.000 0.467 147 N N 6.027 124.627 118.700 -0.167 0.000 2.558 147 N HA 0.361 5.099 4.740 -0.005 0.000 0.242 147 N C -0.850 174.587 175.510 -0.122 0.000 0.979 147 N CA -0.714 52.260 53.050 -0.127 0.000 0.931 147 N CB 1.103 39.536 38.487 -0.091 0.000 1.122 147 N HN 0.282 nan 8.380 nan 0.000 0.508 148 L N 2.973 124.126 121.223 -0.116 0.000 2.475 148 L HA 0.415 4.752 4.340 -0.005 0.000 0.253 148 L C -1.546 175.289 176.870 -0.058 0.000 1.198 148 L CA -2.011 52.775 54.840 -0.090 0.000 0.814 148 L CB -0.449 41.565 42.059 -0.075 0.000 1.134 148 L HN 0.424 nan 8.230 nan 0.000 0.478 149 P HA 0.162 nan 4.420 nan 0.000 0.269 149 P C -2.665 174.621 177.300 -0.022 0.000 1.215 149 P CA -1.065 62.019 63.100 -0.026 0.000 0.780 149 P CB -0.330 31.361 31.700 -0.015 0.000 0.898 150 P HA 0.200 nan 4.420 nan 0.000 0.271 150 P C -0.213 177.066 177.300 -0.035 0.000 1.218 150 P CA 0.164 63.245 63.100 -0.031 0.000 0.780 150 P CB 0.491 32.173 31.700 -0.030 0.000 0.901 151 K N 2.242 122.611 120.400 -0.052 0.000 2.270 151 K HA 0.379 4.696 4.320 -0.005 0.000 0.255 151 K C -0.298 176.242 176.600 -0.101 0.000 0.936 151 K CA -1.103 55.158 56.287 -0.044 0.000 0.809 151 K CB 1.060 33.559 32.500 -0.002 0.000 1.131 151 K HN 0.125 nan 8.250 nan 0.000 0.427 152 R N 2.996 123.453 120.500 -0.071 0.000 2.399 152 R HA 0.122 4.459 4.340 -0.005 0.000 0.324 152 R C -1.132 175.109 176.300 -0.098 0.000 1.030 152 R CA 0.089 56.137 56.100 -0.086 0.000 0.984 152 R CB -0.117 30.162 30.300 -0.036 0.000 0.961 152 R HN 0.335 nan 8.270 nan 0.000 0.433 153 V N 4.109 123.916 119.914 -0.178 0.000 2.994 153 V HA 0.528 4.645 4.120 -0.005 0.000 0.318 153 V C -0.744 175.301 176.094 -0.082 0.000 1.085 153 V CA -0.823 61.397 62.300 -0.134 0.000 0.998 153 V CB 2.090 33.794 31.823 -0.197 0.000 1.063 153 V HN 0.720 nan 8.190 nan 0.000 0.447 154 K N 3.106 123.440 120.400 -0.110 0.000 2.613 154 K HA 0.515 4.832 4.320 -0.005 0.000 0.248 154 K C -1.433 174.942 176.600 -0.376 0.000 0.959 154 K CA -0.143 55.975 56.287 -0.282 0.000 0.855 154 K CB 1.066 33.248 32.500 -0.529 0.000 1.143 154 K HN 0.528 nan 8.250 nan 0.000 0.437 155 I N 7.237 127.713 120.570 -0.158 0.000 2.287 155 I HA 0.184 4.351 4.170 -0.005 0.000 0.290 155 I C 0.214 176.304 176.117 -0.046 0.000 1.069 155 I CA -0.540 60.750 61.300 -0.017 0.000 1.237 155 I CB 0.390 38.462 38.000 0.122 0.000 1.418 155 I HN 0.723 nan 8.210 nan 0.000 0.481 156 F N 5.282 125.339 119.950 0.178 0.000 2.186 156 F HA -0.082 4.444 4.527 -0.002 0.000 0.299 156 F C 1.010 176.913 175.800 0.172 0.000 1.090 156 F CA 0.751 58.843 58.000 0.152 0.000 1.307 156 F CB -0.083 38.993 39.000 0.127 0.000 1.019 156 F HN 0.371 nan 8.300 nan 0.000 0.489 157 K N -0.580 120.075 120.400 0.424 0.000 2.622 157 K HA 0.552 4.869 4.320 -0.005 0.000 0.273 157 K C -1.549 175.388 176.600 0.562 0.000 0.957 157 K CA -0.665 55.867 56.287 0.409 0.000 0.861 157 K CB 1.418 34.093 32.500 0.292 0.000 1.405 157 K HN -0.061 nan 8.250 nan 0.000 0.406 158 I N 2.237 123.105 120.570 0.497 0.000 2.447 158 I HA 0.588 4.755 4.170 -0.005 0.000 0.287 158 I C -1.127 175.332 176.117 0.570 0.000 1.023 158 I CA -0.445 61.060 61.300 0.342 0.000 1.083 158 I CB 1.078 38.882 38.000 -0.327 0.000 1.245 158 I HN 0.856 nan 8.210 nan 0.000 0.434 159 W N 4.275 125.689 121.300 0.190 0.000 3.165 159 W HA 0.573 5.234 4.660 0.001 0.000 0.351 159 W C -0.682 175.980 176.519 0.237 0.000 1.164 159 W CA -0.777 56.708 57.345 0.234 0.000 1.074 159 W CB 0.422 30.003 29.460 0.202 0.000 1.499 159 W HN 0.341 nan 8.180 nan 0.000 0.600 160 D N 0.518 121.117 120.400 0.333 0.000 2.708 160 D HA -0.162 4.475 4.640 -0.005 0.000 0.236 160 D C -0.350 176.052 176.300 0.171 0.000 1.146 160 D CA 0.802 54.922 54.000 0.200 0.000 0.662 160 D CB -1.292 39.567 40.800 0.098 0.000 1.059 160 D HN 0.243 nan 8.370 nan 0.000 0.428 161 V N 1.299 121.333 119.914 0.200 0.000 2.521 161 V HA 0.144 4.261 4.120 -0.005 0.000 0.286 161 V C 0.876 177.059 176.094 0.149 0.000 1.034 161 V CA -0.092 62.311 62.300 0.172 0.000 1.045 161 V CB 1.534 33.449 31.823 0.154 0.000 0.974 161 V HN 0.230 nan 8.190 nan 0.000 0.480 162 N N 5.447 124.223 118.700 0.127 0.000 2.410 162 N HA 0.520 5.257 4.740 -0.005 0.000 0.287 162 N C -1.282 174.276 175.510 0.081 0.000 1.044 162 N CA -0.411 52.704 53.050 0.107 0.000 0.881 162 N CB 1.730 40.290 38.487 0.122 0.000 1.405 162 N HN 0.562 nan 8.380 nan 0.000 0.490 163 I N 1.789 122.402 120.570 0.071 0.000 2.693 163 I HA 0.432 4.599 4.170 -0.005 0.000 0.303 163 I C -0.473 175.671 176.117 0.045 0.000 1.025 163 I CA -0.645 60.687 61.300 0.053 0.000 1.086 163 I CB 1.968 39.998 38.000 0.050 0.000 1.268 163 I HN 0.536 nan 8.210 nan 0.000 0.440 164 E N 3.679 123.900 120.200 0.035 0.000 3.140 164 E HA 0.439 4.787 4.350 -0.005 0.000 0.381 164 E C -0.333 176.281 176.600 0.022 0.000 0.989 164 E CA -0.531 55.887 56.400 0.030 0.000 0.728 164 E CB 0.205 29.926 29.700 0.035 0.000 1.403 164 E HN 0.964 nan 8.360 nan 0.000 0.435 165 G N 3.236 112.046 108.800 0.018 0.000 2.512 165 G HA2 -0.361 3.596 3.960 -0.005 0.000 0.254 165 G HA3 -0.361 3.596 3.960 -0.005 0.000 0.254 165 G C 0.266 175.171 174.900 0.008 0.000 1.199 165 G CA 0.105 45.212 45.100 0.012 0.000 0.941 165 G HN 0.489 nan 8.290 nan 0.000 0.569 166 R N 1.042 121.544 120.500 0.004 0.000 2.356 166 R HA 0.278 4.616 4.340 -0.005 0.000 0.234 166 R C -0.326 175.971 176.300 -0.005 0.000 0.929 166 R CA 0.240 56.339 56.100 -0.002 0.000 1.084 166 R CB 0.209 30.505 30.300 -0.007 0.000 1.105 166 R HN 0.349 nan 8.270 nan 0.000 0.515 167 D N 0.476 120.877 120.400 0.001 0.000 2.380 167 D HA 0.149 4.787 4.640 -0.005 0.000 0.230 167 D C -0.785 175.513 176.300 -0.003 0.000 1.154 167 D CA 0.037 54.035 54.000 -0.004 0.000 0.859 167 D CB 1.450 42.256 40.800 0.010 0.000 1.045 167 D HN -0.196 nan 8.370 nan 0.000 0.495 168 V N 2.049 121.950 119.914 -0.022 0.000 2.540 168 V HA 0.596 4.713 4.120 -0.005 0.000 0.302 168 V C 0.143 176.180 176.094 -0.095 0.000 1.035 168 V CA -0.647 61.651 62.300 -0.003 0.000 0.873 168 V CB 1.890 33.740 31.823 0.046 0.000 0.992 168 V HN 0.605 nan 8.190 nan 0.000 0.428 169 S N 4.012 119.653 115.700 -0.099 0.000 2.595 169 S HA 1.013 5.480 4.470 -0.005 0.000 0.281 169 S C -0.974 173.482 174.600 -0.241 0.000 1.117 169 S CA -0.697 57.249 58.200 -0.424 0.000 0.873 169 S CB 2.620 65.558 63.200 -0.436 0.000 1.108 169 S HN 1.302 nan 8.310 nan 0.000 0.477 170 F N -2.280 117.308 119.950 -0.604 0.000 2.878 170 F HA 0.644 5.168 4.527 -0.005 0.000 0.322 170 F C -1.255 174.197 175.800 -0.578 0.000 1.154 170 F CA -1.338 56.392 58.000 -0.451 0.000 0.896 170 F CB 0.666 39.471 39.000 -0.325 0.000 1.313 170 F HN 0.713 nan 8.300 nan 0.000 0.451 171 R N 0.777 121.079 120.500 -0.332 0.000 2.674 171 R HA 0.906 5.243 4.340 -0.005 0.000 0.266 171 R C -1.618 174.413 176.300 -0.448 0.000 1.016 171 R CA -1.421 54.312 56.100 -0.612 0.000 1.062 171 R CB 2.257 31.780 30.300 -1.296 0.000 1.142 171 R HN 0.722 nan 8.270 nan 0.000 0.517 172 V N 0.784 120.543 119.914 -0.259 0.000 2.924 172 V HA 0.177 4.294 4.120 -0.005 0.000 0.300 172 V C -1.570 174.742 176.094 0.363 0.000 1.227 172 V CA -0.600 61.798 62.300 0.164 0.000 0.954 172 V CB 2.115 34.103 31.823 0.276 0.000 1.055 172 V HN 0.868 nan 8.190 nan 0.000 0.429 173 E N 4.823 125.370 120.200 0.579 0.000 2.134 173 E HA 0.694 5.041 4.350 -0.005 0.000 0.278 173 E C -0.938 175.995 176.600 0.554 0.000 0.959 173 E CA -0.492 56.231 56.400 0.538 0.000 0.783 173 E CB 1.899 31.905 29.700 0.510 0.000 1.095 173 E HN 0.885 nan 8.360 nan 0.000 0.399 174 V N 1.254 121.468 119.914 0.499 0.000 3.126 174 V HA 0.687 4.804 4.120 -0.005 0.000 0.314 174 V C -0.072 176.312 176.094 0.484 0.000 1.138 174 V CA -0.672 61.883 62.300 0.425 0.000 1.034 174 V CB 1.432 33.414 31.823 0.266 0.000 1.075 174 V HN 0.724 nan 8.190 nan 0.000 0.442 175 S N 1.102 117.008 115.700 0.343 0.000 2.652 175 S HA 0.667 5.134 4.470 -0.005 0.000 0.270 175 S C -2.708 172.006 174.600 0.190 0.000 1.243 175 S CA -1.276 57.133 58.200 0.348 0.000 0.999 175 S CB 0.684 63.986 63.200 0.170 0.000 0.973 175 S HN 0.802 nan 8.310 nan 0.000 0.544 176 P HA 0.264 nan 4.420 nan 0.000 0.265 176 P C 0.959 178.289 177.300 0.049 0.000 1.193 176 P CA 1.373 64.533 63.100 0.100 0.000 0.765 176 P CB 0.176 31.934 31.700 0.097 0.000 0.823 177 G N 1.456 110.253 108.800 -0.005 0.000 2.175 177 G HA2 -0.207 3.750 3.960 -0.005 0.000 0.244 177 G HA3 -0.207 3.750 3.960 -0.005 0.000 0.244 177 G C 0.244 175.072 174.900 -0.120 0.000 0.982 177 G CA -0.030 45.036 45.100 -0.057 0.000 0.641 177 G HN 0.585 nan 8.290 nan 0.000 0.527 178 T N 1.103 115.599 114.554 -0.096 0.000 2.832 178 T HA 0.502 4.849 4.350 -0.005 0.000 0.296 178 T C -0.388 174.184 174.700 -0.214 0.000 0.968 178 T CA 0.205 62.265 62.100 -0.066 0.000 1.107 178 T CB 0.896 69.772 68.868 0.014 0.000 0.916 178 T HN 0.212 nan 8.240 nan 0.000 0.517 179 Y N 2.995 123.290 120.300 -0.008 0.000 2.335 179 Y HA 0.267 4.815 4.550 -0.004 0.000 0.339 179 Y C 1.247 177.113 175.900 -0.057 0.000 0.987 179 Y CA -1.153 56.933 58.100 -0.023 0.000 1.140 179 Y CB 0.605 39.091 38.460 0.044 0.000 1.173 179 Y HN 0.488 nan 8.280 nan 0.000 0.486 180 I N 2.047 122.583 120.570 -0.055 0.000 2.315 180 I HA -0.187 3.980 4.170 -0.005 0.000 0.248 180 I C 2.106 178.229 176.117 0.011 0.000 1.117 180 I CA 1.234 62.476 61.300 -0.097 0.000 1.404 180 I CB -0.701 37.145 38.000 -0.256 0.000 1.071 180 I HN 0.702 nan 8.210 nan 0.000 0.419 181 R N 0.355 120.929 120.500 0.123 0.000 2.091 181 R HA -0.118 4.220 4.340 -0.005 0.000 0.238 181 R C 2.497 178.862 176.300 0.109 0.000 1.136 181 R CA 1.689 57.877 56.100 0.148 0.000 0.959 181 R CB -0.310 30.148 30.300 0.263 0.000 0.856 181 R HN 0.270 nan 8.270 nan 0.000 0.437 182 S N 1.085 116.904 115.700 0.199 0.000 2.368 182 S HA -0.105 4.362 4.470 -0.005 0.000 0.224 182 S C 1.791 176.380 174.600 -0.018 0.000 1.029 182 S CA 0.859 59.143 58.200 0.141 0.000 0.988 182 S CB -0.217 63.114 63.200 0.218 0.000 0.838 182 S HN 0.177 nan 8.310 nan 0.000 0.462 183 L N 1.766 122.980 121.223 -0.015 0.000 1.989 183 L HA -0.146 4.191 4.340 -0.005 0.000 0.211 183 L C 2.292 178.982 176.870 -0.299 0.000 1.071 183 L CA 1.803 56.528 54.840 -0.191 0.000 0.749 183 L CB -1.143 40.840 42.059 -0.127 0.000 0.890 183 L HN 0.329 nan 8.230 nan 0.000 0.431 184 C N -0.573 118.616 119.300 -0.184 0.000 2.413 184 C HA -0.212 4.245 4.460 -0.005 0.000 0.277 184 C C 2.790 177.642 174.990 -0.230 0.000 1.228 184 C CA 1.184 60.095 59.018 -0.179 0.000 1.731 184 C CB -0.946 26.707 27.740 -0.145 0.000 2.042 184 C HN 0.620 nan 8.230 nan 0.000 0.468 185 M N 0.744 120.149 119.600 -0.326 0.000 2.149 185 M HA -0.128 4.349 4.480 -0.005 0.000 0.261 185 M C 1.709 177.891 176.300 -0.196 0.000 1.064 185 M CA 1.739 56.798 55.300 -0.402 0.000 1.102 185 M CB -1.390 30.678 32.600 -0.887 0.000 1.369 185 M HN 0.425 nan 8.290 nan 0.000 0.408 186 D N 0.169 120.466 120.400 -0.172 0.000 2.097 186 D HA -0.059 4.578 4.640 -0.005 0.000 0.197 186 D C 2.109 178.487 176.300 0.129 0.000 0.984 186 D CA 1.077 55.086 54.000 0.014 0.000 0.826 186 D CB -0.240 40.547 40.800 -0.021 0.000 0.973 186 D HN 0.359 nan 8.370 nan 0.000 0.460 187 I N 1.096 121.551 120.570 -0.191 0.000 2.208 187 I HA -0.197 3.970 4.170 -0.005 0.000 0.245 187 I C 2.519 178.681 176.117 0.075 0.000 1.097 187 I CA 1.420 62.738 61.300 0.030 0.000 1.363 187 I CB -0.489 37.417 38.000 -0.158 0.000 1.051 187 I HN 0.028 nan 8.210 nan 0.000 0.413 188 G N -0.295 108.507 108.800 0.002 0.000 2.422 188 G HA2 -0.323 3.634 3.960 -0.005 0.000 0.218 188 G HA3 -0.323 3.634 3.960 -0.005 0.000 0.218 188 G C 1.610 176.546 174.900 0.060 0.000 1.146 188 G CA 0.583 45.687 45.100 0.007 0.000 0.769 188 G HN 0.346 nan 8.290 nan 0.000 0.547 189 Y N 1.313 121.602 120.300 -0.018 0.000 2.200 189 Y HA 0.005 4.552 4.550 -0.005 0.000 0.290 189 Y C 2.737 178.654 175.900 0.028 0.000 1.137 189 Y CA 1.557 59.660 58.100 0.005 0.000 1.163 189 Y CB -0.018 38.455 38.460 0.021 0.000 0.988 189 Y HN -0.035 nan 8.280 nan 0.000 0.518 190 K N 0.459 120.902 120.400 0.072 0.000 1.991 190 K HA -0.167 4.151 4.320 -0.005 0.000 0.212 190 K C 2.057 178.601 176.600 -0.093 0.000 1.049 190 K CA 1.807 58.077 56.287 -0.028 0.000 0.932 190 K CB -0.928 31.618 32.500 0.077 0.000 0.717 190 K HN 0.400 nan 8.250 nan 0.000 0.441 191 L N 0.245 121.446 121.223 -0.037 0.000 2.549 191 L HA -0.060 4.277 4.340 -0.005 0.000 0.230 191 L C 0.893 177.712 176.870 -0.085 0.000 1.162 191 L CA 0.649 55.461 54.840 -0.048 0.000 0.834 191 L CB -0.774 41.273 42.059 -0.020 0.000 0.947 191 L HN 0.417 nan 8.230 nan 0.000 0.452 192 G N 0.425 109.139 108.800 -0.143 0.000 2.351 192 G HA2 -0.302 3.656 3.960 -0.005 0.000 0.297 192 G HA3 -0.302 3.656 3.960 -0.005 0.000 0.297 192 G C 0.429 175.279 174.900 -0.083 0.000 1.054 192 G CA 0.235 45.227 45.100 -0.181 0.000 1.123 192 G HN 0.631 nan 8.290 nan 0.000 0.512 193 c N -1.969 116.607 118.600 -0.039 0.000 4.202 193 c HA 0.656 5.223 4.570 -0.005 0.000 0.333 193 c C 1.361 175.450 174.090 -0.003 0.000 2.116 193 c CA 0.528 56.847 56.329 -0.016 0.000 1.592 193 c CB -0.013 42.484 42.510 -0.022 0.000 2.912 193 c HN 2.663 nan 8.230 nan 0.000 0.558 194 G N 1.282 110.088 108.800 0.009 0.000 2.750 194 G HA2 0.458 4.415 3.960 -0.005 0.000 0.686 194 G HA3 0.458 4.415 3.960 -0.005 0.000 0.686 194 G C -0.495 174.375 174.900 -0.051 0.000 1.395 194 G CA -0.113 44.976 45.100 -0.017 0.000 0.918 194 G HN 2.466 nan 8.290 nan 0.000 0.594 195 A N 0.574 123.335 122.820 -0.098 0.000 2.549 195 A HA 1.057 5.374 4.320 -0.005 0.000 0.297 195 A C -0.049 177.445 177.584 -0.150 0.000 1.061 195 A CA 0.554 52.530 52.037 -0.101 0.000 0.690 195 A CB 2.255 21.203 19.000 -0.087 0.000 1.287 195 A HN 2.453 nan 8.150 nan 0.000 0.402 196 T N 0.230 114.713 114.554 -0.118 0.000 2.886 196 T HA 0.649 4.996 4.350 -0.005 0.000 0.292 196 T C -0.145 174.494 174.700 -0.102 0.000 1.012 196 T CA 0.249 62.275 62.100 -0.123 0.000 0.982 196 T CB 1.081 69.890 68.868 -0.097 0.000 1.018 196 T HN 2.000 nan 8.240 nan 0.000 0.451 197 A N 3.462 126.224 122.820 -0.097 0.000 2.491 197 A HA 0.475 4.792 4.320 -0.005 0.000 0.261 197 A C 1.486 179.078 177.584 0.013 0.000 1.101 197 A CA 0.129 52.149 52.037 -0.027 0.000 0.772 197 A CB -0.213 18.838 19.000 0.084 0.000 1.043 197 A HN 1.557 nan 8.150 nan 0.000 0.501 198 V N -0.286 119.675 119.914 0.078 0.000 3.523 198 V HA 0.347 4.465 4.120 -0.005 0.000 0.255 198 V C 0.296 176.557 176.094 0.279 0.000 1.226 198 V CA 0.649 63.024 62.300 0.126 0.000 1.092 198 V CB -0.608 31.243 31.823 0.047 0.000 0.817 198 V HN 0.751 nan 8.190 nan 0.000 0.458 199 E N 0.432 120.776 120.200 0.240 0.000 2.343 199 E HA 0.697 5.044 4.350 -0.005 0.000 0.278 199 E C -2.005 174.635 176.600 0.067 0.000 0.910 199 E CA -0.641 55.873 56.400 0.190 0.000 0.757 199 E CB 2.961 32.822 29.700 0.268 0.000 1.218 199 E HN 0.197 nan 8.360 nan 0.000 0.435 200 L N 1.998 123.158 121.223 -0.105 0.000 2.464 200 L HA 0.506 4.843 4.340 -0.005 0.000 0.266 200 L C -1.971 174.898 176.870 -0.002 0.000 0.965 200 L CA -0.678 54.099 54.840 -0.106 0.000 0.833 200 L CB 2.134 43.982 42.059 -0.351 0.000 1.296 200 L HN 0.408 nan 8.230 nan 0.000 0.405 201 V N 4.853 124.884 119.914 0.196 0.000 2.482 201 V HA 0.504 4.621 4.120 -0.005 0.000 0.295 201 V C -0.091 176.056 176.094 0.090 0.000 1.026 201 V CA -0.641 61.740 62.300 0.135 0.000 0.856 201 V CB 1.554 33.468 31.823 0.152 0.000 1.001 201 V HN 0.741 nan 8.190 nan 0.000 0.424 202 R N 3.006 123.486 120.500 -0.033 0.000 2.248 202 R HA 0.243 4.580 4.340 -0.005 0.000 0.337 202 R C 0.856 177.050 176.300 -0.177 0.000 1.085 202 R CA 0.043 55.958 56.100 -0.309 0.000 0.934 202 R CB 0.427 30.545 30.300 -0.302 0.000 1.034 202 R HN 0.782 nan 8.270 nan 0.000 0.465 203 E N 1.449 121.556 120.200 -0.155 0.000 2.371 203 E HA -0.019 4.328 4.350 -0.005 0.000 0.194 203 E C -0.251 176.329 176.600 -0.034 0.000 1.012 203 E CA 0.509 56.883 56.400 -0.044 0.000 0.860 203 E CB 0.355 30.063 29.700 0.013 0.000 0.811 203 E HN 0.676 nan 8.360 nan 0.000 0.502 204 S N -1.084 114.558 115.700 -0.096 0.000 2.565 204 S HA 0.403 4.870 4.470 -0.005 0.000 0.274 204 S C -1.044 173.521 174.600 -0.058 0.000 1.144 204 S CA -1.060 57.120 58.200 -0.035 0.000 0.849 204 S CB 1.945 65.149 63.200 0.007 0.000 1.103 204 S HN -0.108 nan 8.310 nan 0.000 0.455 205 V N 2.590 122.521 119.914 0.028 0.000 2.419 205 V HA 0.751 4.868 4.120 -0.005 0.000 0.287 205 V C 1.209 177.351 176.094 0.080 0.000 1.017 205 V CA 0.637 62.979 62.300 0.070 0.000 0.844 205 V CB 0.393 32.299 31.823 0.138 0.000 1.011 205 V HN 1.961 nan 8.190 nan 0.000 0.429 206 G N 7.840 116.616 108.800 -0.040 0.000 2.591 206 G HA2 -0.234 3.724 3.960 -0.005 0.000 0.298 206 G HA3 -0.234 3.724 3.960 -0.005 0.000 0.298 206 G C -1.441 173.335 174.900 -0.207 0.000 1.195 206 G CA 0.605 45.577 45.100 -0.214 0.000 0.989 206 G HN 0.584 nan 8.290 nan 0.000 0.551 207 P HA 0.176 nan 4.420 nan 0.000 0.230 207 P C 0.347 177.534 177.300 -0.189 0.000 1.168 207 P CA 0.685 63.629 63.100 -0.261 0.000 0.793 207 P CB 0.018 31.541 31.700 -0.295 0.000 0.851 208 H N 0.458 119.573 119.070 0.075 0.000 2.899 208 H HA 0.199 4.753 4.556 -0.002 0.000 0.303 208 H C 0.910 176.262 175.328 0.041 0.000 1.042 208 H CA 0.507 56.602 56.048 0.079 0.000 1.479 208 H CB 0.059 29.888 29.762 0.112 0.000 1.493 208 H HN 0.094 nan 8.280 nan 0.000 0.534 209 T N -0.755 113.884 114.554 0.142 0.000 2.948 209 T HA 0.290 4.637 4.350 -0.005 0.000 0.285 209 T C 1.445 176.192 174.700 0.078 0.000 1.019 209 T CA -0.982 61.168 62.100 0.083 0.000 1.013 209 T CB 1.411 70.313 68.868 0.057 0.000 1.117 209 T HN 0.546 nan 8.240 nan 0.000 0.533 210 I N 0.196 120.801 120.570 0.059 0.000 2.614 210 I HA -0.062 4.105 4.170 -0.005 0.000 0.258 210 I C 1.865 178.003 176.117 0.034 0.000 1.189 210 I CA 1.276 62.619 61.300 0.071 0.000 1.462 210 I CB -0.084 37.959 38.000 0.070 0.000 1.092 210 I HN 0.706 nan 8.210 nan 0.000 0.442 211 E N 1.082 121.293 120.200 0.020 0.000 2.204 211 E HA -0.244 4.104 4.350 -0.005 0.000 0.194 211 E C 1.652 178.255 176.600 0.006 0.000 0.989 211 E CA 1.409 57.808 56.400 -0.002 0.000 0.824 211 E CB -0.114 29.588 29.700 0.004 0.000 0.756 211 E HN 0.724 nan 8.360 nan 0.000 0.477 212 E N 0.226 120.446 120.200 0.033 0.000 2.481 212 E HA 0.073 4.420 4.350 -0.005 0.000 0.198 212 E C 0.032 176.655 176.600 0.039 0.000 1.027 212 E CA -0.045 56.378 56.400 0.039 0.000 0.900 212 E CB 0.233 29.974 29.700 0.068 0.000 0.993 212 E HN 0.068 nan 8.360 nan 0.000 0.482 213 S N 1.048 116.777 115.700 0.049 0.000 2.585 213 S HA 0.236 4.703 4.470 -0.005 0.000 0.273 213 S C 0.008 174.641 174.600 0.055 0.000 1.339 213 S CA -0.816 57.427 58.200 0.071 0.000 1.028 213 S CB 1.250 64.543 63.200 0.156 0.000 0.906 213 S HN 0.352 nan 8.310 nan 0.000 0.528 214 L N 2.566 123.825 121.223 0.060 0.000 2.325 214 L HA 0.411 4.749 4.340 -0.005 0.000 0.281 214 L C -0.067 176.858 176.870 0.092 0.000 1.004 214 L CA -0.496 54.368 54.840 0.040 0.000 0.823 214 L CB 1.203 43.263 42.059 0.002 0.000 1.236 214 L HN 0.991 nan 8.230 nan 0.000 0.415 215 N N 3.360 122.131 118.700 0.118 0.000 2.400 215 N HA 0.046 4.783 4.740 -0.005 0.000 0.267 215 N C 1.254 176.820 175.510 0.094 0.000 1.208 215 N CA -0.356 52.826 53.050 0.221 0.000 0.951 215 N CB 1.015 39.639 38.487 0.228 0.000 1.227 215 N HN 0.597 nan 8.380 nan 0.000 0.488 216 V N 1.804 121.703 119.914 -0.026 0.000 2.913 216 V HA -0.112 4.005 4.120 -0.005 0.000 0.260 216 V C 1.288 177.245 176.094 -0.229 0.000 1.098 216 V CA 1.118 63.309 62.300 -0.181 0.000 1.121 216 V CB -1.072 30.560 31.823 -0.318 0.000 0.714 216 V HN 0.545 nan 8.190 nan 0.000 0.487 217 F N 2.500 122.465 119.950 0.025 0.000 2.325 217 F HA 0.051 4.575 4.527 -0.005 0.000 0.299 217 F C 2.466 178.275 175.800 0.015 0.000 1.090 217 F CA 1.525 59.535 58.000 0.018 0.000 1.392 217 F CB -0.127 38.887 39.000 0.024 0.000 1.053 217 F HN 0.390 nan 8.300 nan 0.000 0.521 218 E N -0.055 120.249 120.200 0.173 0.000 2.498 218 E HA 0.393 4.741 4.350 -0.005 0.000 0.203 218 E C 0.437 177.064 176.600 0.045 0.000 1.013 218 E CA -0.050 56.409 56.400 0.098 0.000 0.927 218 E CB 0.257 30.008 29.700 0.086 0.000 1.012 218 E HN 0.124 nan 8.360 nan 0.000 0.482 219 A N 1.451 124.285 122.820 0.023 0.000 2.310 219 A HA 0.687 5.004 4.320 -0.005 0.000 0.299 219 A C 0.192 177.769 177.584 -0.012 0.000 1.147 219 A CA -0.254 51.782 52.037 -0.002 0.000 0.818 219 A CB 0.847 19.838 19.000 -0.016 0.000 1.096 219 A HN 0.325 nan 8.150 nan 0.000 0.495 220 A N 3.346 126.159 122.820 -0.011 0.000 2.351 220 A HA 0.606 4.924 4.320 -0.005 0.000 0.257 220 A C -0.993 176.577 177.584 -0.023 0.000 1.087 220 A CA -1.273 50.756 52.037 -0.013 0.000 0.798 220 A CB -0.074 18.920 19.000 -0.009 0.000 1.033 220 A HN 0.647 nan 8.150 nan 0.000 0.488 221 P HA -0.244 nan 4.420 nan 0.000 0.217 221 P C 1.015 178.296 177.300 -0.030 0.000 1.148 221 P CA 1.776 64.856 63.100 -0.033 0.000 0.834 221 P CB 0.205 31.888 31.700 -0.029 0.000 0.783 222 E N 0.551 120.738 120.200 -0.023 0.000 2.106 222 E HA -0.183 4.164 4.350 -0.005 0.000 0.192 222 E C 2.161 178.749 176.600 -0.021 0.000 0.984 222 E CA 1.120 57.508 56.400 -0.020 0.000 0.806 222 E CB -0.084 29.607 29.700 -0.015 0.000 0.750 222 E HN 0.434 nan 8.360 nan 0.000 0.458 223 E N 0.248 120.436 120.200 -0.021 0.000 2.158 223 E HA -0.127 4.220 4.350 -0.005 0.000 0.191 223 E C 2.185 178.769 176.600 -0.026 0.000 0.982 223 E CA 0.631 57.019 56.400 -0.020 0.000 0.823 223 E CB -0.311 29.379 29.700 -0.017 0.000 0.766 223 E HN 0.318 nan 8.360 nan 0.000 0.468 224 I N 1.749 122.298 120.570 -0.035 0.000 2.208 224 I HA -0.271 3.896 4.170 -0.005 0.000 0.245 224 I C 2.751 178.842 176.117 -0.043 0.000 1.097 224 I CA 1.732 63.005 61.300 -0.046 0.000 1.363 224 I CB -0.251 37.711 38.000 -0.062 0.000 1.051 224 I HN 0.209 nan 8.210 nan 0.000 0.413 225 E N 1.371 121.547 120.200 -0.040 0.000 2.077 225 E HA -0.236 4.111 4.350 -0.005 0.000 0.193 225 E C 1.784 178.367 176.600 -0.028 0.000 0.989 225 E CA 1.677 58.055 56.400 -0.037 0.000 0.800 225 E CB -0.050 29.630 29.700 -0.034 0.000 0.746 225 E HN 0.540 nan 8.360 nan 0.000 0.452 226 N N -0.437 118.250 118.700 -0.022 0.000 2.396 226 N HA -0.102 4.636 4.740 -0.005 0.000 0.180 226 N C 1.673 177.175 175.510 -0.013 0.000 1.028 226 N CA 0.213 53.255 53.050 -0.015 0.000 0.893 226 N CB 0.043 38.523 38.487 -0.012 0.000 0.967 226 N HN -0.068 nan 8.380 nan 0.000 0.440 227 R N 1.066 121.554 120.500 -0.019 0.000 2.276 227 R HA 0.215 4.552 4.340 -0.005 0.000 0.203 227 R C 0.050 176.338 176.300 -0.021 0.000 1.017 227 R CA 0.082 56.171 56.100 -0.017 0.000 1.010 227 R CB -0.069 30.217 30.300 -0.023 0.000 0.900 227 R HN 0.169 nan 8.270 nan 0.000 0.469 228 I N 1.681 122.235 120.570 -0.026 0.000 2.598 228 I HA 0.002 4.169 4.170 -0.005 0.000 0.284 228 I C 0.177 176.288 176.117 -0.011 0.000 1.140 228 I CA 0.109 61.392 61.300 -0.029 0.000 1.420 228 I CB 0.616 38.595 38.000 -0.036 0.000 1.387 228 I HN -0.042 nan 8.210 nan 0.000 0.553 229 I N 9.367 129.934 120.570 -0.005 0.000 2.379 229 I HA 0.183 4.350 4.170 -0.005 0.000 0.290 229 I C -1.787 174.338 176.117 0.014 0.000 1.063 229 I CA -1.742 59.569 61.300 0.020 0.000 1.351 229 I CB 0.549 38.578 38.000 0.049 0.000 1.410 229 I HN 0.326 nan 8.210 nan 0.000 0.505 230 P HA 0.033 nan 4.420 nan 0.000 0.272 230 P C 0.683 177.971 177.300 -0.020 0.000 1.230 230 P CA -0.464 62.638 63.100 0.003 0.000 0.788 230 P CB 1.174 32.880 31.700 0.010 0.000 0.949 231 L N 1.894 123.072 121.223 -0.076 0.000 2.021 231 L HA -0.232 4.105 4.340 -0.005 0.000 0.215 231 L C 2.337 179.141 176.870 -0.110 0.000 1.074 231 L CA 2.138 56.873 54.840 -0.175 0.000 0.760 231 L CB -1.819 40.002 42.059 -0.397 0.000 0.889 231 L HN 0.386 nan 8.230 nan 0.000 0.433 232 E N -0.473 119.717 120.200 -0.016 0.000 2.267 232 E HA -0.186 4.161 4.350 -0.005 0.000 0.197 232 E C 1.727 178.417 176.600 0.149 0.000 0.998 232 E CA 1.053 57.553 56.400 0.167 0.000 0.830 232 E CB -0.162 29.662 29.700 0.207 0.000 0.751 232 E HN 0.430 nan 8.360 nan 0.000 0.491 233 K N -0.819 119.615 120.400 0.055 0.000 2.373 233 K HA 0.210 4.527 4.320 -0.005 0.000 0.202 233 K C -0.287 176.334 176.600 0.036 0.000 1.025 233 K CA -0.229 56.086 56.287 0.046 0.000 1.115 233 K CB 0.584 33.110 32.500 0.044 0.000 0.858 233 K HN 0.036 nan 8.250 nan 0.000 0.525 234 C N 0.881 120.177 119.300 -0.007 0.000 2.443 234 C HA 0.225 4.683 4.460 -0.005 0.000 0.369 234 C C 0.708 175.541 174.990 -0.262 0.000 1.241 234 C CA -0.700 58.299 59.018 -0.032 0.000 2.413 234 C CB 0.150 27.881 27.740 -0.015 0.000 2.451 234 C HN 0.480 nan 8.230 nan 0.000 0.595 235 L N 1.485 122.379 121.223 -0.549 0.000 3.739 235 L HA -0.181 4.156 4.340 -0.005 0.000 0.442 235 L C 1.233 177.503 176.870 -0.999 0.000 1.241 235 L CA 0.840 54.807 54.840 -1.455 0.000 0.819 235 L CB -1.918 39.442 42.059 -1.165 0.000 1.679 235 L HN 0.852 nan 8.230 nan 0.000 0.889 236 E N -0.995 118.923 120.200 -0.470 0.000 2.409 236 E HA -0.185 4.162 4.350 -0.005 0.000 0.198 236 E C 1.578 178.132 176.600 -0.077 0.000 1.024 236 E CA 1.355 57.659 56.400 -0.159 0.000 0.861 236 E CB 0.007 29.715 29.700 0.013 0.000 0.788 236 E HN 0.799 nan 8.360 nan 0.000 0.521 237 W N -0.176 121.097 121.300 -0.045 0.000 3.047 237 W HA 0.222 4.876 4.660 -0.010 0.000 0.250 237 W C -0.110 176.386 176.519 -0.038 0.000 1.314 237 W CA -0.300 57.018 57.345 -0.045 0.000 1.540 237 W CB -0.134 29.289 29.460 -0.063 0.000 1.127 237 W HN -0.211 nan 8.180 nan 0.000 0.679 238 L N 2.624 123.623 121.223 -0.372 0.000 2.325 238 L HA 0.405 4.742 4.340 -0.005 0.000 0.279 238 L C -1.877 174.934 176.870 -0.098 0.000 1.054 238 L CA -2.222 52.474 54.840 -0.240 0.000 0.804 238 L CB 0.897 42.685 42.059 -0.452 0.000 1.200 238 L HN -0.428 nan 8.230 nan 0.000 0.436 239 P HA 0.081 nan 4.420 nan 0.000 0.266 239 P C -0.575 176.772 177.300 0.078 0.000 1.195 239 P CA 0.158 63.304 63.100 0.076 0.000 0.768 239 P CB 0.506 32.304 31.700 0.163 0.000 0.838 240 R N 1.124 121.707 120.500 0.138 0.000 2.541 240 R HA 0.714 5.051 4.340 -0.005 0.000 0.263 240 R C -0.785 175.656 176.300 0.235 0.000 1.112 240 R CA -0.777 55.453 56.100 0.218 0.000 1.170 240 R CB 0.769 31.181 30.300 0.186 0.000 1.167 240 R HN 0.227 nan 8.270 nan 0.000 0.582 241 V N 0.956 121.036 119.914 0.277 0.000 2.966 241 V HA 0.178 4.295 4.120 -0.005 0.000 0.288 241 V C -1.119 175.117 176.094 0.236 0.000 1.380 241 V CA -0.790 61.657 62.300 0.247 0.000 0.966 241 V CB 2.338 34.247 31.823 0.143 0.000 1.115 241 V HN 0.424 nan 8.190 nan 0.000 0.436 242 V N 4.443 124.471 119.914 0.190 0.000 2.769 242 V HA 0.839 4.956 4.120 -0.005 0.000 0.312 242 V C -0.223 175.903 176.094 0.053 0.000 1.061 242 V CA -0.677 61.706 62.300 0.140 0.000 0.931 242 V CB 2.065 33.944 31.823 0.093 0.000 1.010 242 V HN 0.871 nan 8.190 nan 0.000 0.433 243 V N -0.316 119.610 119.914 0.020 0.000 3.046 243 V HA 0.630 4.747 4.120 -0.005 0.000 0.316 243 V C -0.273 175.778 176.094 -0.071 0.000 1.104 243 V CA -0.907 61.355 62.300 -0.065 0.000 1.006 243 V CB 1.844 33.667 31.823 0.000 0.000 1.058 243 V HN 0.834 nan 8.190 nan 0.000 0.440 244 H N 1.785 120.900 119.070 0.076 0.000 2.929 244 H HA 0.104 4.658 4.556 -0.004 0.000 0.317 244 H C 0.857 176.216 175.328 0.052 0.000 1.031 244 H CA 0.626 56.711 56.048 0.061 0.000 1.466 244 H CB 1.327 31.122 29.762 0.054 0.000 1.482 244 H HN 0.892 nan 8.280 nan 0.000 0.561 245 Q N 2.364 122.264 119.800 0.167 0.000 2.592 245 Q HA -0.195 4.142 4.340 -0.005 0.000 0.219 245 Q C 1.360 177.414 176.000 0.090 0.000 0.984 245 Q CA 1.311 57.177 55.803 0.105 0.000 0.911 245 Q CB 0.078 28.866 28.738 0.084 0.000 0.962 245 Q HN 0.581 nan 8.270 nan 0.000 0.532 246 E N -2.110 118.156 120.200 0.110 0.000 2.251 246 E HA 0.128 4.475 4.350 -0.005 0.000 0.194 246 E C 1.379 178.024 176.600 0.074 0.000 0.964 246 E CA 0.714 57.159 56.400 0.075 0.000 0.868 246 E CB 0.184 29.919 29.700 0.059 0.000 0.828 246 E HN 0.246 nan 8.360 nan 0.000 0.481 247 S N -0.356 115.405 115.700 0.101 0.000 2.481 247 S HA -0.144 4.323 4.470 -0.005 0.000 0.231 247 S C 1.913 176.546 174.600 0.056 0.000 0.996 247 S CA 1.136 59.385 58.200 0.082 0.000 0.942 247 S CB -0.486 62.775 63.200 0.102 0.000 0.768 247 S HN 0.541 nan 8.310 nan 0.000 0.520 248 T N 2.227 116.814 114.554 0.055 0.000 2.570 248 T HA -0.267 4.080 4.350 -0.005 0.000 0.266 248 T C 1.749 176.466 174.700 0.028 0.000 1.071 248 T CA 1.915 64.039 62.100 0.040 0.000 1.172 248 T CB -0.479 68.416 68.868 0.044 0.000 0.864 248 T HN 0.397 nan 8.240 nan 0.000 0.421 249 K N -0.158 120.258 120.400 0.028 0.000 2.113 249 K HA -0.130 4.187 4.320 -0.005 0.000 0.208 249 K C 2.572 179.181 176.600 0.016 0.000 1.047 249 K CA 1.852 58.151 56.287 0.020 0.000 0.928 249 K CB -0.293 32.219 32.500 0.019 0.000 0.716 249 K HN 0.511 nan 8.250 nan 0.000 0.446 250 M N 0.347 119.960 119.600 0.021 0.000 2.084 250 M HA -0.207 4.271 4.480 -0.005 0.000 0.259 250 M C 2.139 178.447 176.300 0.014 0.000 1.072 250 M CA 1.807 57.119 55.300 0.020 0.000 1.107 250 M CB -0.360 32.259 32.600 0.031 0.000 1.299 250 M HN 0.145 nan 8.290 nan 0.000 0.413 251 I N 0.119 120.697 120.570 0.013 0.000 2.151 251 I HA -0.325 3.842 4.170 -0.005 0.000 0.243 251 I C 2.026 178.132 176.117 -0.019 0.000 1.080 251 I CA 1.160 62.457 61.300 -0.005 0.000 1.339 251 I CB -0.580 37.414 38.000 -0.011 0.000 1.039 251 I HN 0.253 nan 8.210 nan 0.000 0.409 252 L N 0.595 121.812 121.223 -0.010 0.000 2.551 252 L HA -0.160 4.178 4.340 -0.005 0.000 0.230 252 L C 1.798 178.659 176.870 -0.015 0.000 1.163 252 L CA 1.516 56.348 54.840 -0.013 0.000 0.826 252 L CB -1.104 40.956 42.059 0.001 0.000 0.943 252 L HN 0.308 nan 8.230 nan 0.000 0.452 253 N N -0.771 117.923 118.700 -0.010 0.000 2.236 253 N HA 0.096 4.833 4.740 -0.005 0.000 0.196 253 N C 1.274 176.776 175.510 -0.014 0.000 1.114 253 N CA 0.896 53.941 53.050 -0.009 0.000 0.859 253 N CB 0.898 39.384 38.487 -0.001 0.000 0.982 253 N HN 0.329 nan 8.380 nan 0.000 0.493 254 G N 0.085 108.872 108.800 -0.022 0.000 2.163 254 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.213 254 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.213 254 G C -0.248 174.644 174.900 -0.013 0.000 0.991 254 G CA -0.184 44.899 45.100 -0.028 0.000 0.653 254 G HN 0.227 nan 8.290 nan 0.000 0.518 255 S N 1.986 117.687 115.700 0.002 0.000 2.510 255 S HA 0.442 4.909 4.470 -0.005 0.000 0.279 255 S C 0.757 175.376 174.600 0.031 0.000 1.284 255 S CA -0.413 57.807 58.200 0.034 0.000 1.059 255 S CB 1.219 64.448 63.200 0.048 0.000 0.901 255 S HN 0.425 nan 8.310 nan 0.000 0.491 256 Q N 1.608 121.436 119.800 0.046 0.000 2.584 256 Q HA 0.258 4.595 4.340 -0.005 0.000 0.235 256 Q C 0.135 176.108 176.000 -0.046 0.000 1.079 256 Q CA 0.289 56.067 55.803 -0.041 0.000 0.977 256 Q CB 0.446 29.124 28.738 -0.100 0.000 1.293 256 Q HN 0.600 nan 8.270 nan 0.000 0.553 257 I N 1.656 122.123 120.570 -0.172 0.000 2.336 257 I HA 0.175 4.342 4.170 -0.005 0.000 0.292 257 I C -0.348 175.605 176.117 -0.273 0.000 0.991 257 I CA -0.415 60.814 61.300 -0.119 0.000 1.227 257 I CB 0.714 38.651 38.000 -0.105 0.000 1.366 257 I HN 0.420 nan 8.210 nan 0.000 0.466 258 H N 4.283 123.343 119.070 -0.016 0.000 2.670 258 H HA 0.290 4.844 4.556 -0.004 0.000 0.361 258 H C 0.613 175.941 175.328 -0.000 0.000 1.169 258 H CA -0.791 55.252 56.048 -0.008 0.000 1.198 258 H CB 2.067 31.831 29.762 0.004 0.000 1.700 258 H HN 0.511 nan 8.280 nan 0.000 0.542 259 L N 0.639 121.927 121.223 0.109 0.000 2.051 259 L HA -0.286 4.051 4.340 -0.005 0.000 0.214 259 L C 2.047 178.981 176.870 0.108 0.000 1.076 259 L CA 1.728 56.607 54.840 0.064 0.000 0.758 259 L CB -0.058 42.032 42.059 0.052 0.000 0.890 259 L HN 0.719 nan 8.230 nan 0.000 0.433 260 E N 0.883 121.161 120.200 0.130 0.000 2.045 260 E HA -0.260 4.087 4.350 -0.005 0.000 0.212 260 E C 1.050 177.763 176.600 0.190 0.000 1.039 260 E CA 2.045 58.524 56.400 0.132 0.000 0.860 260 E CB -0.382 29.371 29.700 0.089 0.000 0.776 260 E HN 0.522 nan 8.360 nan 0.000 0.467 261 M N 0.621 120.324 119.600 0.172 0.000 2.429 261 M HA 0.370 4.847 4.480 -0.005 0.000 0.334 261 M C -0.669 175.678 176.300 0.078 0.000 1.560 261 M CA 0.096 55.505 55.300 0.183 0.000 1.291 261 M CB 0.548 33.228 32.600 0.133 0.000 1.754 261 M HN 0.196 nan 8.290 nan 0.000 0.456 262 L N 2.931 124.119 121.223 -0.059 0.000 2.656 262 L HA 0.618 4.955 4.340 -0.005 0.000 0.266 262 L C -0.227 176.311 176.870 -0.553 0.000 0.859 262 L CA -0.056 54.690 54.840 -0.157 0.000 1.131 262 L CB 0.998 43.072 42.059 0.025 0.000 1.627 262 L HN 0.813 nan 8.230 nan 0.000 0.351 263 K N -0.736 119.571 120.400 -0.156 0.000 3.398 263 K HA 0.086 4.404 4.320 -0.005 0.000 0.295 263 K C -1.473 175.195 176.600 0.112 0.000 3.018 263 K CA 0.674 56.902 56.287 -0.099 0.000 1.588 263 K CB -0.393 31.992 32.500 -0.192 0.000 3.198 263 K HN 0.715 nan 8.250 nan 0.000 0.262 264 E N 1.321 121.590 120.200 0.115 0.000 2.277 264 E HA 0.643 4.990 4.350 -0.005 0.000 0.266 264 E C -0.373 176.369 176.600 0.238 0.000 0.901 264 E CA -1.013 55.404 56.400 0.028 0.000 0.782 264 E CB 2.055 31.719 29.700 -0.059 0.000 1.228 264 E HN 0.357 nan 8.360 nan 0.000 0.424 265 W N 0.716 122.042 121.300 0.044 0.000 3.038 265 W HA 0.456 5.115 4.660 -0.003 0.000 0.347 265 W C -1.304 175.247 176.519 0.054 0.000 1.219 265 W CA -1.079 56.328 57.345 0.104 0.000 1.142 265 W CB 0.138 29.694 29.460 0.160 0.000 1.484 265 W HN 0.489 nan 8.180 nan 0.000 0.586 266 D N 0.168 120.777 120.400 0.348 0.000 2.945 266 D HA 0.414 5.051 4.640 -0.005 0.000 0.366 266 D C 0.444 176.841 176.300 0.162 0.000 1.352 266 D CA 0.090 54.184 54.000 0.158 0.000 0.810 266 D CB 0.619 41.497 40.800 0.131 0.000 1.170 266 D HN 0.838 nan 8.370 nan 0.000 0.461 267 G N 1.589 110.462 108.800 0.122 0.000 3.188 267 G HA2 0.052 4.010 3.960 -0.005 0.000 0.683 267 G HA3 0.052 4.010 3.960 -0.005 0.000 0.683 267 G C -0.399 174.497 174.900 -0.006 0.000 1.164 267 G CA -0.407 44.652 45.100 -0.068 0.000 1.059 267 G HN 0.449 nan 8.290 nan 0.000 0.570 268 F N -0.109 119.861 119.950 0.032 0.000 2.881 268 F HA 0.673 5.198 4.527 -0.004 0.000 0.348 268 F C -0.477 175.287 175.800 -0.060 0.000 1.240 268 F CA -2.025 55.968 58.000 -0.011 0.000 1.130 268 F CB 0.870 39.860 39.000 -0.017 0.000 1.417 268 F HN 0.579 nan 8.300 nan 0.000 0.585 269 K N 3.784 124.280 120.400 0.161 0.000 2.472 269 K HA 0.077 4.394 4.320 -0.005 0.000 0.280 269 K C 0.244 176.912 176.600 0.113 0.000 1.028 269 K CA 0.095 56.436 56.287 0.091 0.000 1.045 269 K CB 0.578 33.123 32.500 0.075 0.000 0.902 269 K HN 0.809 nan 8.250 nan 0.000 0.478 270 K N 3.305 123.746 120.400 0.069 0.000 2.578 270 K HA -0.104 4.213 4.320 -0.005 0.000 0.279 270 K C 0.713 177.339 176.600 0.042 0.000 0.983 270 K CA 1.479 57.797 56.287 0.053 0.000 1.078 270 K CB -0.279 32.241 32.500 0.034 0.000 0.852 270 K HN 0.863 nan 8.250 nan 0.000 0.490 271 G N 2.372 111.181 108.800 0.016 0.000 2.241 271 G HA2 -0.317 3.640 3.960 -0.005 0.000 0.244 271 G HA3 -0.317 3.640 3.960 -0.005 0.000 0.244 271 G C -0.007 174.899 174.900 0.011 0.000 0.998 271 G CA 0.355 45.462 45.100 0.011 0.000 0.621 271 G HN 0.789 nan 8.290 nan 0.000 0.519 272 E N 0.672 120.882 120.200 0.016 0.000 2.413 272 E HA 0.424 4.771 4.350 -0.005 0.000 0.263 272 E C 0.412 176.980 176.600 -0.053 0.000 1.015 272 E CA -0.111 56.298 56.400 0.015 0.000 0.916 272 E CB 0.850 30.587 29.700 0.061 0.000 0.947 272 E HN 0.334 nan 8.360 nan 0.000 0.440 273 V N 5.979 125.881 119.914 -0.021 0.000 2.383 273 V HA 0.358 4.475 4.120 -0.005 0.000 0.275 273 V C -0.200 175.806 176.094 -0.147 0.000 1.036 273 V CA -0.361 61.904 62.300 -0.058 0.000 0.889 273 V CB 0.775 32.634 31.823 0.059 0.000 0.985 273 V HN 0.589 nan 8.190 nan 0.000 0.459 274 V N 3.465 123.250 119.914 -0.215 0.000 2.962 274 V HA 0.740 4.857 4.120 -0.005 0.000 0.313 274 V C -0.439 175.517 176.094 -0.230 0.000 1.099 274 V CA -1.271 60.892 62.300 -0.228 0.000 0.971 274 V CB 2.205 33.845 31.823 -0.305 0.000 1.028 274 V HN 0.896 nan 8.190 nan 0.000 0.430 275 R N 2.298 122.671 120.500 -0.211 0.000 2.255 275 R HA 0.674 5.012 4.340 -0.005 0.000 0.326 275 R C -0.368 175.759 176.300 -0.288 0.000 0.986 275 R CA -0.449 55.483 56.100 -0.280 0.000 0.847 275 R CB 1.459 31.535 30.300 -0.372 0.000 1.111 275 R HN 1.052 nan 8.270 nan 0.000 0.452 276 V N 1.338 121.088 119.914 -0.272 0.000 2.427 276 V HA 0.375 4.492 4.120 -0.005 0.000 0.268 276 V C -0.567 175.364 176.094 -0.271 0.000 1.046 276 V CA -0.485 61.706 62.300 -0.182 0.000 0.970 276 V CB -0.339 31.409 31.823 -0.124 0.000 1.001 276 V HN 0.526 nan 8.190 nan 0.000 0.476 277 F N 3.955 123.901 119.950 -0.007 0.000 2.397 277 F HA 0.474 4.998 4.527 -0.005 0.000 0.331 277 F C 1.293 177.095 175.800 0.003 0.000 1.090 277 F CA -0.679 57.319 58.000 -0.003 0.000 1.065 277 F CB 1.594 40.588 39.000 -0.009 0.000 1.184 277 F HN 0.553 nan 8.300 nan 0.000 0.499 278 N N 1.059 119.908 118.700 0.247 0.000 2.515 278 N HA -0.098 4.639 4.740 -0.005 0.000 0.191 278 N C 1.072 176.653 175.510 0.120 0.000 1.182 278 N CA 0.933 54.068 53.050 0.141 0.000 0.879 278 N CB -0.218 38.337 38.487 0.113 0.000 0.984 278 N HN 0.719 nan 8.380 nan 0.000 0.453 279 E N -0.759 119.518 120.200 0.128 0.000 3.649 279 E HA -0.350 3.998 4.350 -0.005 0.000 0.305 279 E C 0.357 176.986 176.600 0.048 0.000 0.760 279 E CA 1.475 57.916 56.400 0.068 0.000 1.038 279 E CB -1.041 28.700 29.700 0.068 0.000 1.531 279 E HN 0.642 nan 8.360 nan 0.000 0.459 280 E N -1.435 118.802 120.200 0.062 0.000 2.501 280 E HA 0.179 4.526 4.350 -0.005 0.000 0.201 280 E C 1.176 177.802 176.600 0.043 0.000 1.016 280 E CA 0.700 57.126 56.400 0.043 0.000 0.920 280 E CB 0.391 30.119 29.700 0.047 0.000 1.023 280 E HN 0.465 nan 8.360 nan 0.000 0.474 281 G N 2.057 110.895 108.800 0.063 0.000 2.399 281 G HA2 -0.337 3.621 3.960 -0.005 0.000 0.216 281 G HA3 -0.337 3.621 3.960 -0.005 0.000 0.216 281 G C 0.439 175.481 174.900 0.236 0.000 1.096 281 G CA 0.061 45.198 45.100 0.061 0.000 0.650 281 G HN 0.355 nan 8.290 nan 0.000 0.512 282 R N 1.282 121.887 120.500 0.176 0.000 2.566 282 R HA 0.282 4.619 4.340 -0.005 0.000 0.273 282 R C 0.272 176.675 176.300 0.172 0.000 0.981 282 R CA -0.009 56.177 56.100 0.143 0.000 1.091 282 R CB 0.005 30.349 30.300 0.073 0.000 0.924 282 R HN 0.406 nan 8.270 nan 0.000 0.411 283 L N 6.991 128.222 121.223 0.013 0.000 2.278 283 L HA 0.106 4.444 4.340 -0.005 0.000 0.287 283 L C 0.573 177.407 176.870 -0.059 0.000 1.072 283 L CA -0.273 54.408 54.840 -0.265 0.000 0.819 283 L CB 0.841 42.676 42.059 -0.373 0.000 1.176 283 L HN 0.875 nan 8.230 nan 0.000 0.435 284 L N 5.582 126.771 121.223 -0.057 0.000 2.253 284 L HA 0.377 4.715 4.340 -0.005 0.000 0.205 284 L C 0.695 177.609 176.870 0.074 0.000 1.078 284 L CA 0.527 55.387 54.840 0.034 0.000 0.805 284 L CB -0.171 41.881 42.059 -0.013 0.000 0.963 284 L HN 0.758 nan 8.230 nan 0.000 0.459 285 A N -0.755 122.066 122.820 0.002 0.000 2.456 285 A HA 0.626 4.943 4.320 -0.005 0.000 0.294 285 A C -1.882 175.623 177.584 -0.132 0.000 1.057 285 A CA -0.616 51.332 52.037 -0.149 0.000 0.623 285 A CB 0.704 19.573 19.000 -0.219 0.000 1.338 285 A HN -0.045 nan 8.150 nan 0.000 0.464 286 L N -0.040 121.071 121.223 -0.187 0.000 2.346 286 L HA 0.829 5.166 4.340 -0.005 0.000 0.276 286 L C 0.250 177.032 176.870 -0.148 0.000 1.006 286 L CA -0.544 54.211 54.840 -0.143 0.000 0.817 286 L CB 1.818 43.836 42.059 -0.069 0.000 1.272 286 L HN 1.145 nan 8.230 nan 0.000 0.421 287 A N 2.258 124.982 122.820 -0.159 0.000 2.556 287 A HA 0.619 4.937 4.320 -0.005 0.000 0.294 287 A C -1.320 176.161 177.584 -0.171 0.000 1.091 287 A CA -0.572 51.370 52.037 -0.158 0.000 0.704 287 A CB 2.042 20.933 19.000 -0.182 0.000 1.300 287 A HN 0.702 nan 8.150 nan 0.000 0.406 288 E N 0.716 120.828 120.200 -0.147 0.000 2.231 288 E HA 0.583 4.930 4.350 -0.005 0.000 0.277 288 E C -0.037 176.445 176.600 -0.196 0.000 0.999 288 E CA -0.653 55.663 56.400 -0.140 0.000 0.827 288 E CB 1.460 31.114 29.700 -0.076 0.000 1.101 288 E HN 0.893 nan 8.360 nan 0.000 0.393 289 A N 4.121 126.808 122.820 -0.222 0.000 2.451 289 A HA 0.059 4.376 4.320 -0.005 0.000 0.266 289 A C 0.648 178.178 177.584 -0.090 0.000 1.119 289 A CA -0.161 51.739 52.037 -0.228 0.000 0.786 289 A CB 0.313 19.216 19.000 -0.161 0.000 1.061 289 A HN 0.748 nan 8.150 nan 0.000 0.503 290 E N 1.245 121.396 120.200 -0.082 0.000 2.371 290 E HA 0.036 4.383 4.350 -0.005 0.000 0.194 290 E C 0.617 177.214 176.600 -0.006 0.000 1.012 290 E CA 0.680 57.054 56.400 -0.042 0.000 0.860 290 E CB 0.172 29.837 29.700 -0.057 0.000 0.811 290 E HN 0.688 nan 8.360 nan 0.000 0.502 291 R N -0.835 119.660 120.500 -0.007 0.000 2.826 291 R HA 0.230 4.567 4.340 -0.005 0.000 0.269 291 R C -1.140 175.037 176.300 -0.205 0.000 1.031 291 R CA -0.657 55.407 56.100 -0.059 0.000 0.900 291 R CB 0.690 30.977 30.300 -0.021 0.000 1.318 291 R HN -0.135 nan 8.270 nan 0.000 0.447 292 N N 0.381 118.701 118.700 -0.633 0.000 2.497 292 N HA 0.071 4.808 4.740 -0.005 0.000 0.271 292 N C -0.826 173.969 175.510 -1.191 0.000 1.142 292 N CA 0.158 52.703 53.050 -0.842 0.000 0.965 292 N CB 1.306 39.289 38.487 -0.840 0.000 1.077 292 N HN 0.511 nan 8.380 nan 0.000 0.462 293 S N 0.342 115.415 115.700 -1.044 0.000 3.072 293 S HA 0.222 4.690 4.470 -0.005 0.000 0.306 293 S C 0.762 175.063 174.600 -0.498 0.000 1.207 293 S CA -0.446 57.017 58.200 -1.227 0.000 1.008 293 S CB 0.594 62.476 63.200 -2.196 0.000 1.390 293 S HN 0.567 nan 8.310 nan 0.000 0.523 294 S N 2.093 117.595 115.700 -0.328 0.000 2.184 294 S HA 0.195 4.662 4.470 -0.005 0.000 0.253 294 S C -0.436 174.379 174.600 0.357 0.000 0.950 294 S CA -0.357 57.970 58.200 0.212 0.000 1.541 294 S CB -0.230 63.097 63.200 0.211 0.000 1.172 294 S HN 0.537 nan 8.310 nan 0.000 0.577 295 F N 3.780 123.682 119.950 -0.080 0.000 2.626 295 F HA 0.324 4.847 4.527 -0.006 0.000 0.374 295 F C 1.316 177.086 175.800 -0.049 0.000 1.184 295 F CA -0.782 57.185 58.000 -0.055 0.000 1.339 295 F CB -0.663 38.293 39.000 -0.075 0.000 1.730 295 F HN 0.289 nan 8.300 nan 0.000 0.650 296 L N 1.385 122.738 121.223 0.217 0.000 2.675 296 L HA 0.000 4.338 4.340 -0.005 0.000 0.238 296 L C 1.209 178.157 176.870 0.130 0.000 1.155 296 L CA 0.664 55.615 54.840 0.186 0.000 0.881 296 L CB -0.565 41.653 42.059 0.265 0.000 1.008 296 L HN 0.328 nan 8.230 nan 0.000 0.443 297 E N 1.005 121.272 120.200 0.112 0.000 2.081 297 E HA -0.094 4.253 4.350 -0.005 0.000 0.270 297 E C -0.157 176.478 176.600 0.058 0.000 1.180 297 E CA 0.244 56.682 56.400 0.063 0.000 0.926 297 E CB 0.471 30.181 29.700 0.017 0.000 1.035 297 E HN 0.127 nan 8.360 nan 0.000 0.418 298 T N 5.309 119.897 114.554 0.056 0.000 3.393 298 T HA 0.160 4.507 4.350 -0.005 0.000 0.298 298 T C 1.344 176.069 174.700 0.041 0.000 1.004 298 T CA -0.275 61.856 62.100 0.052 0.000 0.956 298 T CB -0.407 68.499 68.868 0.063 0.000 1.182 298 T HN 0.553 nan 8.240 nan 0.000 0.497 299 L N -0.802 120.440 121.223 0.032 0.000 2.671 299 L HA 0.093 4.430 4.340 -0.005 0.000 0.236 299 L C 1.563 178.446 176.870 0.022 0.000 1.178 299 L CA 0.810 55.665 54.840 0.025 0.000 0.829 299 L CB -0.762 41.307 42.059 0.017 0.000 0.956 299 L HN 0.118 nan 8.230 nan 0.000 0.455 300 R N -0.552 119.963 120.500 0.025 0.000 2.873 300 R HA 0.381 4.718 4.340 -0.005 0.000 0.093 300 R C -0.028 176.288 176.300 0.027 0.000 0.634 300 R CA -0.625 55.488 56.100 0.022 0.000 0.452 300 R CB 0.025 30.335 30.300 0.018 0.000 0.377 300 R HN -0.100 nan 8.270 nan 0.000 0.326 307 R N 1.409 121.946 120.500 0.063 0.000 3.568 307 R HA -0.018 4.320 4.340 -0.005 0.000 0.179 307 R C 0.883 177.105 176.300 -0.131 0.000 0.664 307 R CA 1.226 57.207 56.100 -0.198 0.000 0.918 307 R CB -1.270 28.984 30.300 -0.078 0.000 1.034 307 R HN 0.621 nan 8.270 nan 0.000 0.320 308 V N -0.709 119.094 119.914 -0.185 0.000 3.415 308 V HA 0.358 4.475 4.120 -0.005 0.000 0.204 308 V C 0.407 176.406 176.094 -0.158 0.000 1.365 308 V CA -0.315 61.908 62.300 -0.127 0.000 1.310 308 V CB -0.025 31.733 31.823 -0.108 0.000 1.231 308 V HN 0.388 nan 8.190 nan 0.000 0.538 309 L N 1.935 123.037 121.223 -0.200 0.000 2.341 309 L HA 0.706 5.043 4.340 -0.005 0.000 0.278 309 L C -0.378 176.376 176.870 -0.193 0.000 1.005 309 L CA -0.267 54.438 54.840 -0.225 0.000 0.818 309 L CB 1.877 43.782 42.059 -0.257 0.000 1.259 309 L HN 0.093 nan 8.230 nan 0.000 0.418 310 T N 3.509 117.965 114.554 -0.164 0.000 2.799 310 T HA 0.347 4.694 4.350 -0.005 0.000 0.286 310 T C -0.017 174.609 174.700 -0.123 0.000 0.973 310 T CA -0.495 61.525 62.100 -0.133 0.000 1.035 310 T CB 1.041 69.848 68.868 -0.101 0.000 0.932 310 T HN 0.147 nan 8.240 nan 0.000 0.469 311 L N 3.789 124.943 121.223 -0.114 0.000 2.559 311 L HA 0.195 4.532 4.340 -0.005 0.000 0.274 311 L C 1.350 178.159 176.870 -0.102 0.000 1.205 311 L CA 0.661 55.433 54.840 -0.114 0.000 0.907 311 L CB 0.326 42.324 42.059 -0.102 0.000 1.153 311 L HN 0.625 nan 8.230 nan 0.000 0.490 312 R N 2.355 122.789 120.500 -0.110 0.000 2.167 312 R HA 0.301 4.638 4.340 -0.005 0.000 0.195 312 R C -0.377 175.854 176.300 -0.115 0.000 1.027 312 R CA 0.490 56.542 56.100 -0.081 0.000 1.114 312 R CB 0.542 30.824 30.300 -0.029 0.000 1.075 312 R HN 0.575 nan 8.270 nan 0.000 0.538 313 K N 0.268 120.550 120.400 -0.198 0.000 2.550 313 K HA 0.351 4.668 4.320 -0.005 0.000 0.252 313 K C -1.740 174.523 176.600 -0.562 0.000 0.943 313 K CA -0.731 55.354 56.287 -0.337 0.000 0.806 313 K CB 3.169 35.465 32.500 -0.342 0.000 1.289 313 K HN -0.162 nan 8.250 nan 0.000 0.435 314 V N 3.063 122.670 119.914 -0.511 0.000 2.513 314 V HA 0.401 4.518 4.120 -0.005 0.000 0.299 314 V C -0.706 175.065 176.094 -0.538 0.000 1.035 314 V CA -0.698 61.318 62.300 -0.472 0.000 0.889 314 V CB 1.046 32.739 31.823 -0.217 0.000 0.988 314 V HN 0.603 nan 8.190 nan 0.000 0.440 315 F N 3.280 123.187 119.950 -0.070 0.000 2.640 315 F HA 0.387 4.910 4.527 -0.006 0.000 0.331 315 F C 0.929 176.682 175.800 -0.079 0.000 1.200 315 F CA -0.883 57.070 58.000 -0.079 0.000 1.278 315 F CB -0.651 38.284 39.000 -0.109 0.000 1.571 315 F HN 0.432 nan 8.300 nan 0.000 0.576 316 N N 0.466 119.188 118.700 0.037 0.000 2.340 316 N HA -0.013 4.724 4.740 -0.005 0.000 0.236 316 N C 0.571 176.097 175.510 0.026 0.000 1.296 316 N CA 0.404 53.467 53.050 0.021 0.000 0.896 316 N CB 0.226 38.712 38.487 -0.001 0.000 1.127 316 N HN 0.391 nan 8.380 nan 0.000 0.442 317 T N -0.580 113.982 114.554 0.012 0.000 1.417 317 T HA -0.258 4.089 4.350 -0.005 0.000 0.662 317 T C -0.118 174.566 174.700 -0.026 0.000 0.963 317 T CA 1.197 63.302 62.100 0.008 0.000 3.514 317 T CB -0.791 68.094 68.868 0.029 0.000 1.992 317 T HN 0.845 nan 8.240 nan 0.000 0.362 318 R N 0.000 120.448 120.500 -0.086 0.000 2.786 318 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 318 R CA 0.000 55.908 56.100 -0.320 0.000 0.921 318 R CB 0.000 30.059 30.300 -0.401 0.000 0.687 318 R HN 0.000 nan 8.270 nan 0.000 0.535