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 3d2u_1_H DATA FIRST_RESID 2 DATA SEQUENCE HLPKPTLWAE PGSVITQGSP VTLRcQGGQE TQEYRLYREK KTAPWITRIP DATA SEQUENCE QELVKKGQFP IPSITWEHAG RYRcYYGSDT AGRSESSDPL ELVVTGAYIK DATA SEQUENCE PTLSAQPSPV VNSGGNVTLQ cDSQVAFDGF ILcKEGEXXX XQcLNSXXXX DATA SEQUENCE XXXXRAIFSV GPVSPSRRWW YRcYAYDSNS PYEWSLPSDL LELLVLG 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.317 175.328 -0.018 0.000 0.993 2 H CA 0.000 56.027 56.048 -0.035 0.000 1.023 2 H CB 0.000 29.728 29.762 -0.057 0.000 1.292 3 L N 2.914 124.166 121.223 0.049 0.000 2.473 3 L HA 0.260 4.600 4.340 0.000 0.000 0.268 3 L C -1.771 175.114 176.870 0.024 0.000 1.215 3 L CA -1.662 53.198 54.840 0.033 0.000 0.823 3 L CB -0.006 42.068 42.059 0.026 0.000 1.099 3 L HN 0.369 nan 8.230 nan 0.000 0.483 4 P HA -0.034 nan 4.420 nan 0.000 0.262 4 P C -1.072 176.332 177.300 0.174 0.000 1.182 4 P CA -0.008 63.178 63.100 0.142 0.000 0.761 4 P CB 0.227 32.026 31.700 0.164 0.000 0.795 5 K N 5.835 126.309 120.400 0.123 0.000 2.298 5 K HA 0.333 4.653 4.320 0.000 0.000 0.280 5 K C -2.284 174.455 176.600 0.232 0.000 1.032 5 K CA -1.630 54.739 56.287 0.138 0.000 0.958 5 K CB 0.031 32.586 32.500 0.091 0.000 0.978 5 K HN 0.271 nan 8.250 nan 0.000 0.472 6 P HA 0.085 nan 4.420 nan 0.000 0.277 6 P C -0.749 176.701 177.300 0.251 0.000 1.271 6 P CA -0.447 62.861 63.100 0.347 0.000 0.795 6 P CB 0.774 32.771 31.700 0.495 0.000 1.101 7 T N 0.831 115.544 114.554 0.266 0.000 2.859 7 T HA 0.467 4.817 4.350 0.000 0.000 0.281 7 T C -0.411 174.502 174.700 0.354 0.000 1.005 7 T CA -0.265 61.987 62.100 0.254 0.000 1.025 7 T CB 0.603 69.587 68.868 0.193 0.000 0.977 7 T HN 0.275 nan 8.240 nan 0.000 0.458 8 L N 4.801 126.198 121.223 0.289 0.000 2.349 8 L HA 0.837 5.177 4.340 0.000 0.000 0.278 8 L C -1.391 175.670 176.870 0.318 0.000 0.996 8 L CA -0.463 54.509 54.840 0.220 0.000 0.825 8 L CB 0.753 42.850 42.059 0.062 0.000 1.243 8 L HN 0.894 nan 8.230 nan 0.000 0.412 9 W N 4.434 125.714 121.300 -0.033 0.000 3.047 9 W HA 0.942 5.602 4.660 0.000 0.000 0.341 9 W C -1.637 174.847 176.519 -0.059 0.000 1.225 9 W CA -0.835 56.485 57.345 -0.042 0.000 1.150 9 W CB 1.103 30.543 29.460 -0.032 0.000 1.470 9 W HN 0.764 nan 8.180 nan 0.000 0.578 10 A N 1.609 124.460 122.820 0.051 0.000 2.365 10 A HA 0.776 5.096 4.320 0.000 0.000 0.318 10 A C -1.080 176.499 177.584 -0.008 0.000 1.091 10 A CA -0.703 51.270 52.037 -0.105 0.000 0.763 10 A CB 1.657 20.596 19.000 -0.102 0.000 1.248 10 A HN 0.562 nan 8.150 nan 0.000 0.442 11 E N 2.487 122.633 120.200 -0.090 0.000 2.256 11 E HA 0.329 4.679 4.350 0.000 0.000 0.268 11 E C -2.258 174.298 176.600 -0.075 0.000 0.877 11 E CA -1.643 54.744 56.400 -0.021 0.000 0.757 11 E CB 2.329 32.030 29.700 0.002 0.000 1.183 11 E HN 0.444 nan 8.360 nan 0.000 0.418 12 P HA 0.042 nan 4.420 nan 0.000 0.233 12 P C 0.282 177.581 177.300 -0.002 0.000 1.167 12 P CA 0.487 63.577 63.100 -0.015 0.000 0.770 12 P CB 0.880 32.565 31.700 -0.025 0.000 0.837 13 G N -0.540 108.243 108.800 -0.029 0.000 2.488 13 G HA2 0.301 4.261 3.960 0.000 0.000 0.301 13 G HA3 0.301 4.261 3.960 0.000 0.000 0.301 13 G C 0.016 174.878 174.900 -0.063 0.000 1.339 13 G CA 0.167 45.255 45.100 -0.020 0.000 0.803 13 G HN -0.079 nan 8.290 nan 0.000 0.482 14 S N -1.775 113.888 115.700 -0.062 0.000 2.540 14 S HA 0.319 4.789 4.470 0.000 0.000 0.218 14 S C 0.281 174.777 174.600 -0.173 0.000 0.977 14 S CA 0.119 58.255 58.200 -0.108 0.000 0.918 14 S CB 0.517 63.676 63.200 -0.070 0.000 0.806 14 S HN 0.730 nan 8.310 nan 0.000 0.496 15 V N 3.906 123.722 119.914 -0.162 0.000 2.304 15 V HA 0.474 4.594 4.120 0.000 0.000 0.278 15 V C -0.851 175.135 176.094 -0.180 0.000 1.018 15 V CA -0.664 61.485 62.300 -0.253 0.000 0.814 15 V CB 0.878 32.581 31.823 -0.200 0.000 1.021 15 V HN 0.408 nan 8.190 nan 0.000 0.440 16 I N 2.711 123.153 120.570 -0.212 0.000 2.493 16 I HA 0.351 4.521 4.170 0.000 0.000 0.298 16 I C 0.682 176.720 176.117 -0.131 0.000 0.998 16 I CA -0.264 60.940 61.300 -0.161 0.000 1.137 16 I CB 1.882 39.762 38.000 -0.200 0.000 1.310 16 I HN 0.364 nan 8.210 nan 0.000 0.445 17 T N 5.659 120.165 114.554 -0.079 0.000 2.870 17 T HA 0.111 4.461 4.350 0.000 0.000 0.300 17 T C 0.404 175.041 174.700 -0.105 0.000 0.989 17 T CA -0.393 61.688 62.100 -0.033 0.000 1.139 17 T CB 0.200 69.070 68.868 0.003 0.000 0.920 17 T HN 0.616 nan 8.240 nan 0.000 0.537 18 Q N 3.149 122.884 119.800 -0.107 0.000 2.304 18 Q HA 0.190 4.530 4.340 0.000 0.000 0.315 18 Q C 1.117 176.972 176.000 -0.242 0.000 1.075 18 Q CA 0.450 56.075 55.803 -0.296 0.000 0.988 18 Q CB -0.171 28.371 28.738 -0.327 0.000 1.146 18 Q HN 0.955 nan 8.270 nan 0.000 0.383 19 G N 2.216 110.836 108.800 -0.299 0.000 2.199 19 G HA2 -0.284 3.676 3.960 0.000 0.000 0.254 19 G HA3 -0.284 3.676 3.960 0.000 0.000 0.254 19 G C 0.031 174.820 174.900 -0.186 0.000 0.982 19 G CA 0.140 45.108 45.100 -0.220 0.000 0.632 19 G HN 0.696 nan 8.290 nan 0.000 0.529 20 S N 2.043 117.629 115.700 -0.189 0.000 2.672 20 S HA 0.689 5.159 4.470 0.000 0.000 0.276 20 S C -2.212 172.262 174.600 -0.211 0.000 1.207 20 S CA -0.824 57.278 58.200 -0.164 0.000 1.002 20 S CB 2.059 65.182 63.200 -0.129 0.000 0.998 20 S HN 0.312 nan 8.310 nan 0.000 0.542 21 P HA 0.575 nan 4.420 nan 0.000 0.284 21 P C -1.243 175.926 177.300 -0.218 0.000 1.258 21 P CA -0.540 62.430 63.100 -0.216 0.000 0.824 21 P CB 1.009 32.609 31.700 -0.166 0.000 1.038 22 V N 1.197 120.952 119.914 -0.265 0.000 3.077 22 V HA 0.493 4.613 4.120 0.000 0.000 0.299 22 V C -1.463 174.472 176.094 -0.265 0.000 1.276 22 V CA -0.240 61.912 62.300 -0.247 0.000 0.993 22 V CB 2.418 34.077 31.823 -0.274 0.000 1.076 22 V HN 0.568 nan 8.190 nan 0.000 0.434 23 T N 7.041 121.464 114.554 -0.218 0.000 2.807 23 T HA 0.592 4.942 4.350 0.000 0.000 0.279 23 T C -0.622 173.937 174.700 -0.235 0.000 0.993 23 T CA -0.382 61.595 62.100 -0.205 0.000 0.970 23 T CB 1.284 70.040 68.868 -0.187 0.000 0.950 23 T HN 0.583 nan 8.240 nan 0.000 0.441 24 L N 3.928 125.049 121.223 -0.169 0.000 2.276 24 L HA 0.534 4.874 4.340 0.000 0.000 0.286 24 L C 0.388 177.107 176.870 -0.252 0.000 1.061 24 L CA -0.818 53.891 54.840 -0.218 0.000 0.807 24 L CB 0.646 42.606 42.059 -0.166 0.000 1.177 24 L HN 0.344 nan 8.230 nan 0.000 0.429 25 R N 2.106 122.232 120.500 -0.623 0.000 2.514 25 R HA 0.492 4.832 4.340 0.000 0.000 0.301 25 R C -1.101 174.725 176.300 -0.791 0.000 0.962 25 R CA -0.464 55.050 56.100 -0.975 0.000 0.882 25 R CB 2.059 31.091 30.300 -2.114 0.000 1.143 25 R HN 0.588 nan 8.270 nan 0.000 0.452 26 c N 2.387 120.687 118.600 -0.499 0.000 2.482 26 c HA 0.647 5.217 4.570 0.000 0.000 0.317 26 c C -0.690 173.267 174.090 -0.222 0.000 1.197 26 c CA -0.092 56.117 56.329 -0.200 0.000 1.432 26 c CB 1.183 43.651 42.510 -0.070 0.000 2.062 26 c HN 0.919 nan 8.230 nan 0.000 0.471 27 Q N 2.414 122.340 119.800 0.210 0.000 2.756 27 Q HA 0.512 4.852 4.340 0.000 0.000 0.295 27 Q C 0.188 176.380 176.000 0.319 0.000 0.903 27 Q CA 0.281 56.255 55.803 0.284 0.000 0.768 27 Q CB 1.632 30.590 28.738 0.367 0.000 1.472 27 Q HN 1.696 nan 8.270 nan 0.000 0.416 28 G N -0.057 108.884 108.800 0.236 0.000 2.144 28 G HA2 -0.196 3.764 3.960 0.000 0.000 0.218 28 G HA3 -0.196 3.764 3.960 0.000 0.000 0.218 28 G C 0.397 175.389 174.900 0.154 0.000 0.988 28 G CA 0.463 45.664 45.100 0.167 0.000 0.659 28 G HN 0.934 nan 8.290 nan 0.000 0.522 29 G N 0.022 108.860 108.800 0.064 0.000 2.645 29 G HA2 0.385 4.345 3.960 0.000 0.000 0.179 29 G HA3 0.385 4.345 3.960 0.000 0.000 0.179 29 G C 0.608 175.383 174.900 -0.208 0.000 1.515 29 G CA 1.816 46.695 45.100 -0.369 0.000 0.852 29 G HN 1.187 nan 8.290 nan 0.000 0.481 30 Q N -2.494 117.098 119.800 -0.347 0.000 2.943 30 Q HA 0.611 4.951 4.340 0.000 0.000 0.341 30 Q C -0.624 175.257 176.000 -0.198 0.000 0.858 30 Q CA -0.405 55.312 55.803 -0.143 0.000 0.804 30 Q CB 0.235 28.925 28.738 -0.081 0.000 1.399 30 Q HN 0.493 nan 8.270 nan 0.000 0.511 31 E N 0.611 120.736 120.200 -0.125 0.000 2.415 31 E HA 0.412 4.762 4.350 0.000 0.000 0.263 31 E C -0.488 175.983 176.600 -0.216 0.000 0.995 31 E CA 0.638 56.966 56.400 -0.120 0.000 0.915 31 E CB 0.979 30.639 29.700 -0.067 0.000 0.951 31 E HN 0.467 nan 8.360 nan 0.000 0.449 32 T N 1.103 115.495 114.554 -0.271 0.000 2.840 32 T HA 0.472 4.822 4.350 0.000 0.000 0.317 32 T C -0.504 173.984 174.700 -0.354 0.000 1.401 32 T CA -0.264 61.603 62.100 -0.389 0.000 1.028 32 T CB 1.286 69.713 68.868 -0.735 0.000 1.317 32 T HN 0.482 nan 8.240 nan 0.000 0.495 33 Q N 0.467 120.091 119.800 -0.294 0.000 2.073 33 Q HA 0.233 4.573 4.340 0.000 0.000 0.215 33 Q C -0.147 175.764 176.000 -0.148 0.000 0.776 33 Q CA -0.086 55.629 55.803 -0.148 0.000 1.008 33 Q CB 1.130 29.838 28.738 -0.050 0.000 1.196 33 Q HN 0.625 nan 8.270 nan 0.000 0.458 34 E N 0.841 120.890 120.200 -0.251 0.000 2.434 34 E HA 0.114 4.464 4.350 0.000 0.000 0.243 34 E C -0.978 175.558 176.600 -0.107 0.000 1.250 34 E CA -0.262 56.071 56.400 -0.113 0.000 1.568 34 E CB 0.244 29.919 29.700 -0.043 0.000 1.435 34 E HN 0.245 nan 8.360 nan 0.000 0.432 35 Y N 1.031 121.371 120.300 0.067 0.000 2.578 35 Y HA 0.060 4.610 4.550 0.000 0.000 0.339 35 Y C 1.015 176.934 175.900 0.032 0.000 1.231 35 Y CA 0.029 58.193 58.100 0.106 0.000 1.461 35 Y CB 0.557 39.139 38.460 0.202 0.000 1.323 35 Y HN -0.019 nan 8.280 nan 0.000 0.590 36 R N 2.506 122.996 120.500 -0.017 0.000 2.673 36 R HA 0.589 4.929 4.340 0.000 0.000 0.281 36 R C -1.931 174.158 176.300 -0.352 0.000 0.991 36 R CA -1.191 54.715 56.100 -0.323 0.000 0.896 36 R CB 2.181 31.843 30.300 -1.064 0.000 1.201 36 R HN 0.595 nan 8.270 nan 0.000 0.457 37 L N 2.841 123.838 121.223 -0.377 0.000 2.401 37 L HA 0.652 4.992 4.340 0.000 0.000 0.266 37 L C -1.603 175.182 176.870 -0.142 0.000 0.991 37 L CA -0.733 53.816 54.840 -0.484 0.000 0.818 37 L CB 1.817 43.171 42.059 -1.175 0.000 1.321 37 L HN 0.644 nan 8.230 nan 0.000 0.413 38 Y N 1.596 121.817 120.300 -0.133 0.000 2.581 38 Y HA 0.677 5.227 4.550 0.000 0.000 0.337 38 Y C -1.176 174.643 175.900 -0.135 0.000 1.108 38 Y CA -1.298 56.738 58.100 -0.108 0.000 1.033 38 Y CB 1.105 39.545 38.460 -0.033 0.000 1.318 38 Y HN 0.736 nan 8.280 nan 0.000 0.459 39 R N 2.052 122.468 120.500 -0.140 0.000 2.368 39 R HA 0.361 4.701 4.340 0.000 0.000 0.302 39 R C -0.825 175.412 176.300 -0.105 0.000 1.002 39 R CA -0.479 55.301 56.100 -0.533 0.000 0.929 39 R CB 1.098 30.948 30.300 -0.749 0.000 1.073 39 R HN 0.937 nan 8.270 nan 0.000 0.464 40 E N 2.870 122.996 120.200 -0.123 0.000 2.392 40 E HA -0.089 4.261 4.350 0.000 0.000 0.264 40 E C 0.230 176.839 176.600 0.015 0.000 1.024 40 E CA 0.399 56.830 56.400 0.053 0.000 0.903 40 E CB 0.952 30.672 29.700 0.032 0.000 0.963 40 E HN 0.702 nan 8.360 nan 0.000 0.432 41 K N 1.443 121.867 120.400 0.040 0.000 6.035 41 K HA -0.321 3.999 4.320 0.000 0.000 0.451 41 K C -0.094 176.511 176.600 0.008 0.000 0.399 41 K CA 2.259 58.559 56.287 0.022 0.000 1.899 41 K CB -0.472 32.049 32.500 0.035 0.000 0.814 41 K HN 0.425 nan 8.250 nan 0.000 0.694 42 K N 1.976 122.373 120.400 -0.004 0.000 2.450 42 K HA 0.200 4.520 4.320 0.000 0.000 0.257 42 K C -0.792 175.792 176.600 -0.027 0.000 0.953 42 K CA 0.011 56.295 56.287 -0.005 0.000 0.844 42 K CB 1.527 34.035 32.500 0.013 0.000 1.103 42 K HN 0.277 nan 8.250 nan 0.000 0.429 43 T N 0.745 115.287 114.554 -0.020 0.000 2.940 43 T HA 0.239 4.589 4.350 0.000 0.000 0.309 43 T C 0.222 174.906 174.700 -0.027 0.000 1.056 43 T CA -0.640 61.441 62.100 -0.032 0.000 1.137 43 T CB 1.072 69.924 68.868 -0.027 0.000 0.976 43 T HN 0.524 nan 8.240 nan 0.000 0.547 44 A N 4.803 127.589 122.820 -0.056 0.000 2.394 44 A HA 0.603 4.923 4.320 0.000 0.000 0.333 44 A C -1.421 176.098 177.584 -0.110 0.000 1.397 44 A CA -1.858 50.177 52.037 -0.003 0.000 0.884 44 A CB 0.569 19.614 19.000 0.076 0.000 1.147 44 A HN 0.670 nan 8.150 nan 0.000 0.505 45 P HA -0.213 nan 4.420 nan 0.000 0.216 45 P C 1.672 178.985 177.300 0.022 0.000 1.150 45 P CA 1.653 64.755 63.100 0.003 0.000 0.843 45 P CB -0.099 31.631 31.700 0.049 0.000 0.787 46 W N 0.106 121.429 121.300 0.040 0.000 2.331 46 W HA -0.182 4.478 4.660 0.000 0.000 0.291 46 W C 1.473 178.053 176.519 0.101 0.000 1.214 46 W CA 0.766 58.156 57.345 0.074 0.000 1.228 46 W CB -1.749 27.787 29.460 0.128 0.000 1.135 46 W HN -0.026 nan 8.180 nan 0.000 0.537 47 I N 2.349 122.433 120.570 -0.810 0.000 2.163 47 I HA -0.314 3.856 4.170 0.000 0.000 0.243 47 I C 2.657 178.649 176.117 -0.208 0.000 1.085 47 I CA 2.796 63.613 61.300 -0.805 0.000 1.347 47 I CB -0.958 36.549 38.000 -0.821 0.000 1.044 47 I HN 0.008 nan 8.210 nan 0.000 0.408 48 T N -1.817 112.660 114.554 -0.130 0.000 3.163 48 T HA -0.016 4.334 4.350 0.000 0.000 0.260 48 T C 1.686 176.399 174.700 0.022 0.000 1.156 48 T CA 0.441 62.523 62.100 -0.031 0.000 1.072 48 T CB -0.285 68.567 68.868 -0.028 0.000 0.937 48 T HN 0.329 nan 8.240 nan 0.000 0.528 49 R N 0.125 120.662 120.500 0.061 0.000 2.312 49 R HA 0.282 4.622 4.340 0.000 0.000 0.205 49 R C 0.041 176.402 176.300 0.102 0.000 0.904 49 R CA -0.227 55.927 56.100 0.090 0.000 1.052 49 R CB 0.171 30.548 30.300 0.128 0.000 1.014 49 R HN 0.357 nan 8.270 nan 0.000 0.503 50 I N 3.392 124.034 120.570 0.120 0.000 2.587 50 I HA 0.071 4.241 4.170 0.000 0.000 0.284 50 I C -1.994 174.142 176.117 0.032 0.000 1.134 50 I CA -2.689 58.674 61.300 0.105 0.000 1.410 50 I CB 0.086 38.174 38.000 0.147 0.000 1.392 50 I HN -0.240 nan 8.210 nan 0.000 0.545 51 P HA -0.041 nan 4.420 nan 0.000 0.264 51 P C 0.641 177.917 177.300 -0.040 0.000 1.183 51 P CA 0.046 63.137 63.100 -0.014 0.000 0.763 51 P CB 0.518 32.205 31.700 -0.023 0.000 0.807 52 Q N 2.764 122.547 119.800 -0.027 0.000 2.197 52 Q HA -0.245 4.095 4.340 0.000 0.000 0.207 52 Q C 1.465 177.433 176.000 -0.052 0.000 0.984 52 Q CA 1.848 57.632 55.803 -0.033 0.000 0.869 52 Q CB -0.393 28.336 28.738 -0.015 0.000 0.906 52 Q HN 0.359 nan 8.270 nan 0.000 0.426 53 E N -0.369 119.799 120.200 -0.053 0.000 2.204 53 E HA -0.104 4.246 4.350 0.000 0.000 0.194 53 E C 1.893 178.437 176.600 -0.094 0.000 0.989 53 E CA 0.713 57.078 56.400 -0.058 0.000 0.824 53 E CB -0.098 29.573 29.700 -0.047 0.000 0.756 53 E HN 0.442 nan 8.360 nan 0.000 0.477 54 L N -0.237 120.908 121.223 -0.131 0.000 2.102 54 L HA -0.080 4.260 4.340 0.000 0.000 0.202 54 L C 2.419 179.081 176.870 -0.346 0.000 1.076 54 L CA 0.395 55.108 54.840 -0.212 0.000 0.761 54 L CB -0.334 41.604 42.059 -0.202 0.000 0.921 54 L HN -0.043 nan 8.230 nan 0.000 0.444 55 V N 0.297 120.007 119.914 -0.340 0.000 2.324 55 V HA -0.353 3.767 4.120 0.000 0.000 0.250 55 V C 2.436 178.433 176.094 -0.162 0.000 1.060 55 V CA 1.841 63.889 62.300 -0.420 0.000 1.042 55 V CB -0.615 31.131 31.823 -0.128 0.000 0.650 55 V HN 0.420 nan 8.190 nan 0.000 0.450 56 K N -0.189 120.175 120.400 -0.060 0.000 2.211 56 K HA -0.191 4.129 4.320 0.000 0.000 0.204 56 K C 1.911 178.577 176.600 0.110 0.000 1.047 56 K CA 1.332 57.647 56.287 0.047 0.000 0.935 56 K CB -0.156 32.343 32.500 -0.002 0.000 0.728 56 K HN 0.462 nan 8.250 nan 0.000 0.452 57 K N -0.798 119.569 120.400 -0.055 0.000 2.404 57 K HA 0.064 4.384 4.320 0.000 0.000 0.194 57 K C 0.650 177.053 176.600 -0.329 0.000 1.023 57 K CA 0.439 56.665 56.287 -0.101 0.000 1.094 57 K CB 0.890 33.307 32.500 -0.138 0.000 0.841 57 K HN 0.273 nan 8.250 nan 0.000 0.523 58 G N 2.051 110.523 108.800 -0.546 0.000 2.160 58 G HA2 -0.294 3.666 3.960 0.000 0.000 0.244 58 G HA3 -0.294 3.666 3.960 0.000 0.000 0.244 58 G C -0.424 174.060 174.900 -0.693 0.000 1.022 58 G CA -0.048 44.460 45.100 -0.986 0.000 0.741 58 G HN 0.351 nan 8.290 nan 0.000 0.508 59 Q N -0.846 118.491 119.800 -0.772 0.000 2.325 59 Q HA 0.637 4.977 4.340 0.000 0.000 0.262 59 Q C -0.819 174.734 176.000 -0.745 0.000 0.968 59 Q CA -0.575 54.885 55.803 -0.573 0.000 0.877 59 Q CB 0.880 29.402 28.738 -0.360 0.000 1.253 59 Q HN 0.286 nan 8.270 nan 0.000 0.448 60 F N 4.094 123.963 119.950 -0.135 0.000 2.564 60 F HA 0.312 4.840 4.527 0.000 0.000 0.361 60 F C -2.102 173.722 175.800 0.041 0.000 1.161 60 F CA -2.249 55.764 58.000 0.023 0.000 1.198 60 F CB 1.030 40.056 39.000 0.044 0.000 1.424 60 F HN 0.288 nan 8.300 nan 0.000 0.517 61 P HA 0.291 nan 4.420 nan 0.000 0.279 61 P C -0.369 176.844 177.300 -0.146 0.000 1.239 61 P CA -0.044 63.017 63.100 -0.065 0.000 0.789 61 P CB 2.101 33.749 31.700 -0.087 0.000 0.933 62 I N 5.538 125.903 120.570 -0.342 0.000 2.420 62 I HA 0.205 4.375 4.170 0.000 0.000 0.282 62 I C -1.611 174.272 176.117 -0.389 0.000 1.019 62 I CA -2.508 58.458 61.300 -0.556 0.000 1.130 62 I CB 2.170 39.590 38.000 -0.966 0.000 1.262 62 I HN 0.140 nan 8.210 nan 0.000 0.454 63 P HA -0.096 nan 4.420 nan 0.000 0.218 63 P C 0.265 177.432 177.300 -0.221 0.000 1.149 63 P CA 0.935 63.914 63.100 -0.201 0.000 0.817 63 P CB 0.328 31.947 31.700 -0.134 0.000 0.785 64 S N -0.991 114.543 115.700 -0.278 0.000 2.680 64 S HA 0.348 4.818 4.470 0.000 0.000 0.262 64 S C -0.780 173.599 174.600 -0.369 0.000 1.138 64 S CA -0.794 57.247 58.200 -0.264 0.000 1.072 64 S CB -0.216 62.877 63.200 -0.178 0.000 1.097 64 S HN -0.100 nan 8.310 nan 0.000 0.468 65 I N 5.267 125.572 120.570 -0.443 0.000 2.575 65 I HA 0.428 4.598 4.170 0.000 0.000 0.285 65 I C 0.638 176.541 176.117 -0.358 0.000 1.085 65 I CA 0.492 61.471 61.300 -0.535 0.000 1.403 65 I CB 1.088 38.789 38.000 -0.498 0.000 1.409 65 I HN 0.799 nan 8.210 nan 0.000 0.557 66 T N 1.503 115.987 114.554 -0.117 0.000 2.888 66 T HA 0.321 4.671 4.350 0.000 0.000 0.288 66 T C 0.561 175.055 174.700 -0.343 0.000 1.063 66 T CA -0.688 61.149 62.100 -0.439 0.000 1.010 66 T CB 0.781 69.473 68.868 -0.294 0.000 1.214 66 T HN 0.689 nan 8.240 nan 0.000 0.533 67 W N 0.365 121.673 121.300 0.014 0.000 2.342 67 W HA 0.019 4.679 4.660 0.000 0.000 0.297 67 W C 2.160 178.695 176.519 0.027 0.000 1.213 67 W CA 0.812 58.163 57.345 0.009 0.000 1.251 67 W CB -0.541 28.919 29.460 0.001 0.000 1.136 67 W HN 0.784 nan 8.180 nan 0.000 0.526 68 E N -0.523 119.752 120.200 0.125 0.000 2.265 68 E HA -0.185 4.165 4.350 0.000 0.000 0.196 68 E C 1.717 178.317 176.600 0.001 0.000 0.996 68 E CA 0.991 57.411 56.400 0.035 0.000 0.832 68 E CB -0.311 29.344 29.700 -0.076 0.000 0.756 68 E HN 0.504 nan 8.360 nan 0.000 0.491 69 H N 0.053 119.146 119.070 0.039 0.000 2.482 69 H HA 0.190 4.746 4.556 0.000 0.000 0.286 69 H C 0.858 176.300 175.328 0.190 0.000 1.017 69 H CA 0.502 56.580 56.048 0.049 0.000 1.322 69 H CB -0.000 29.594 29.762 -0.279 0.000 1.426 69 H HN 0.059 nan 8.280 nan 0.000 0.546 70 A N 1.214 124.176 122.820 0.237 0.000 2.561 70 A HA 0.409 4.729 4.320 0.000 0.000 0.234 70 A C 1.037 178.738 177.584 0.194 0.000 1.055 70 A CA 1.046 53.201 52.037 0.196 0.000 0.756 70 A CB -0.118 19.006 19.000 0.207 0.000 0.986 70 A HN 0.563 nan 8.150 nan 0.000 0.505 71 G N 0.707 109.517 108.800 0.016 0.000 2.341 71 G HA2 0.395 4.355 3.960 0.000 0.000 0.293 71 G HA3 0.395 4.355 3.960 0.000 0.000 0.293 71 G C -0.982 173.583 174.900 -0.559 0.000 1.298 71 G CA -0.761 44.172 45.100 -0.277 0.000 0.868 71 G HN 0.861 nan 8.290 nan 0.000 0.540 72 R N 0.205 120.377 120.500 -0.547 0.000 2.229 72 R HA 0.632 4.972 4.340 0.000 0.000 0.332 72 R C -1.127 174.991 176.300 -0.305 0.000 0.989 72 R CA -0.499 55.385 56.100 -0.359 0.000 0.842 72 R CB 0.480 30.650 30.300 -0.217 0.000 1.119 72 R HN 0.474 nan 8.270 nan 0.000 0.456 73 Y N 2.105 122.272 120.300 -0.222 0.000 2.567 73 Y HA 0.573 5.123 4.550 0.000 0.000 0.333 73 Y C 0.330 176.029 175.900 -0.335 0.000 1.106 73 Y CA -0.814 57.123 58.100 -0.270 0.000 1.157 73 Y CB 1.762 40.089 38.460 -0.222 0.000 1.277 73 Y HN 0.355 nan 8.280 nan 0.000 0.490 74 R N 0.397 120.656 120.500 -0.401 0.000 2.707 74 R HA 0.745 5.085 4.340 0.000 0.000 0.272 74 R C -1.644 174.396 176.300 -0.433 0.000 1.011 74 R CA -0.740 55.108 56.100 -0.420 0.000 0.893 74 R CB 2.001 31.991 30.300 -0.517 0.000 1.233 74 R HN 0.926 nan 8.270 nan 0.000 0.464 75 c N 0.040 118.560 118.600 -0.134 0.000 2.971 75 c HA 0.947 5.517 4.570 0.000 0.000 0.310 75 c C -0.966 173.266 174.090 0.237 0.000 1.285 75 c CA -0.889 55.432 56.329 -0.014 0.000 1.593 75 c CB 1.028 43.497 42.510 -0.069 0.000 2.076 75 c HN 0.976 nan 8.230 nan 0.000 0.472 76 Y N -1.334 119.041 120.300 0.125 0.000 2.905 76 Y HA 0.833 5.383 4.550 0.000 0.000 0.322 76 Y C -1.328 174.662 175.900 0.151 0.000 1.455 76 Y CA -1.387 56.747 58.100 0.057 0.000 1.083 76 Y CB 0.603 39.023 38.460 -0.067 0.000 1.473 76 Y HN 1.042 nan 8.280 nan 0.000 0.449 77 Y N -0.596 119.767 120.300 0.105 0.000 2.597 77 Y HA 0.966 5.516 4.550 0.000 0.000 0.340 77 Y C -0.171 175.744 175.900 0.025 0.000 1.097 77 Y CA -1.267 56.770 58.100 -0.105 0.000 1.037 77 Y CB 1.660 39.959 38.460 -0.268 0.000 1.305 77 Y HN 1.554 nan 8.280 nan 0.000 0.463 78 G N 0.652 109.535 108.800 0.138 0.000 2.331 78 G HA2 0.523 4.483 3.960 0.000 0.000 0.402 78 G HA3 0.523 4.483 3.960 0.000 0.000 0.402 78 G C -1.068 173.891 174.900 0.098 0.000 1.275 78 G CA -0.349 44.824 45.100 0.122 0.000 1.003 78 G HN 1.951 nan 8.290 nan 0.000 0.500 79 S N -1.868 113.884 115.700 0.086 0.000 2.661 79 S HA 0.640 5.110 4.470 0.000 0.000 0.268 79 S C 0.164 174.800 174.600 0.060 0.000 1.162 79 S CA 0.367 58.609 58.200 0.071 0.000 0.817 79 S CB 1.433 64.661 63.200 0.047 0.000 1.141 79 S HN 0.557 nan 8.310 nan 0.000 0.477 80 D N 1.412 121.839 120.400 0.046 0.000 2.097 80 D HA -0.050 4.590 4.640 0.000 0.000 0.195 80 D C 1.770 178.091 176.300 0.034 0.000 0.989 80 D CA 2.009 56.031 54.000 0.037 0.000 0.827 80 D CB -0.762 40.053 40.800 0.026 0.000 0.966 80 D HN 0.609 nan 8.370 nan 0.000 0.456 81 T N 0.586 115.158 114.554 0.030 0.000 2.684 81 T HA -0.109 4.241 4.350 0.000 0.000 0.267 81 T C 1.868 176.587 174.700 0.032 0.000 1.036 81 T CA 1.715 63.831 62.100 0.026 0.000 1.148 81 T CB -0.136 68.745 68.868 0.021 0.000 0.863 81 T HN 0.208 nan 8.240 nan 0.000 0.436 82 A N 0.029 122.873 122.820 0.040 0.000 2.132 82 A HA 0.555 4.875 4.320 0.000 0.000 0.213 82 A C 1.232 178.854 177.584 0.063 0.000 1.154 82 A CA 0.847 52.913 52.037 0.049 0.000 0.753 82 A CB -0.548 18.483 19.000 0.052 0.000 0.826 82 A HN 0.879 nan 8.150 nan 0.000 0.469 83 G N -1.243 107.594 108.800 0.062 0.000 2.699 83 G HA2 -0.024 3.936 3.960 0.000 0.000 0.686 83 G HA3 -0.024 3.936 3.960 0.000 0.000 0.686 83 G C -0.668 174.261 174.900 0.048 0.000 1.301 83 G CA -0.465 44.676 45.100 0.070 0.000 0.816 83 G HN 0.598 nan 8.290 nan 0.000 0.595 84 R N -0.098 120.404 120.500 0.002 0.000 2.803 84 R HA 0.764 5.104 4.340 0.000 0.000 0.276 84 R C 0.781 176.748 176.300 -0.556 0.000 0.978 84 R CA -0.192 55.803 56.100 -0.175 0.000 0.939 84 R CB 1.931 32.149 30.300 -0.136 0.000 1.179 84 R HN 1.041 nan 8.270 nan 0.000 0.472 85 S N 0.219 115.489 115.700 -0.715 0.000 2.707 85 S HA 0.218 4.688 4.470 0.000 0.000 0.276 85 S C -0.066 174.083 174.600 -0.752 0.000 1.179 85 S CA -0.911 56.815 58.200 -0.790 0.000 0.992 85 S CB 0.863 63.325 63.200 -1.229 0.000 1.030 85 S HN 0.607 nan 8.310 nan 0.000 0.554 86 E N 0.619 120.580 120.200 -0.398 0.000 2.349 86 E HA 0.423 4.773 4.350 0.000 0.000 0.262 86 E C -0.674 175.874 176.600 -0.087 0.000 1.088 86 E CA -0.797 55.495 56.400 -0.181 0.000 0.899 86 E CB 0.436 30.139 29.700 0.005 0.000 1.044 86 E HN 0.431 nan 8.360 nan 0.000 0.420 87 S N 1.323 117.015 115.700 -0.013 0.000 2.564 87 S HA 0.099 4.569 4.470 0.000 0.000 0.278 87 S C 0.192 174.844 174.600 0.086 0.000 1.333 87 S CA -0.463 57.790 58.200 0.088 0.000 1.048 87 S CB 0.831 64.116 63.200 0.141 0.000 0.900 87 S HN 0.628 nan 8.310 nan 0.000 0.505 88 S N 2.475 118.238 115.700 0.105 0.000 2.606 88 S HA 0.144 4.614 4.470 0.000 0.000 0.257 88 S C -0.287 174.349 174.600 0.060 0.000 1.327 88 S CA -0.692 57.564 58.200 0.093 0.000 0.984 88 S CB 0.110 63.374 63.200 0.106 0.000 0.941 88 S HN 0.591 nan 8.310 nan 0.000 0.576 89 D N 2.524 122.962 120.400 0.063 0.000 2.382 89 D HA 0.312 4.952 4.640 0.000 0.000 0.240 89 D C -2.001 174.317 176.300 0.030 0.000 1.146 89 D CA -0.966 53.064 54.000 0.050 0.000 0.897 89 D CB 0.132 40.966 40.800 0.057 0.000 1.197 89 D HN 0.449 nan 8.370 nan 0.000 0.432 90 P HA 0.178 nan 4.420 nan 0.000 0.275 90 P C -0.788 176.517 177.300 0.008 0.000 1.227 90 P CA -0.431 62.668 63.100 -0.002 0.000 0.781 90 P CB 0.840 32.544 31.700 0.007 0.000 0.906 91 L N 2.421 123.641 121.223 -0.005 0.000 2.356 91 L HA 0.385 4.725 4.340 0.000 0.000 0.277 91 L C -0.133 176.714 176.870 -0.037 0.000 0.996 91 L CA -0.513 54.324 54.840 -0.004 0.000 0.822 91 L CB 1.521 43.575 42.059 -0.008 0.000 1.256 91 L HN 0.287 nan 8.230 nan 0.000 0.413 92 E N 5.581 125.740 120.200 -0.070 0.000 2.081 92 E HA 0.229 4.579 4.350 0.000 0.000 0.281 92 E C -1.104 175.387 176.600 -0.182 0.000 0.986 92 E CA -0.706 55.575 56.400 -0.198 0.000 0.796 92 E CB 1.925 31.576 29.700 -0.082 0.000 1.085 92 E HN 0.320 nan 8.360 nan 0.000 0.398 93 L N 4.929 126.034 121.223 -0.198 0.000 2.259 93 L HA 0.220 4.560 4.340 0.000 0.000 0.288 93 L C -0.954 175.794 176.870 -0.204 0.000 1.051 93 L CA -0.515 54.222 54.840 -0.172 0.000 0.824 93 L CB 0.993 42.976 42.059 -0.127 0.000 1.206 93 L HN 0.222 nan 8.230 nan 0.000 0.429 94 V N 5.759 125.490 119.914 -0.306 0.000 2.532 94 V HA 0.526 4.646 4.120 0.000 0.000 0.295 94 V C -0.216 175.630 176.094 -0.414 0.000 1.041 94 V CA -0.669 61.341 62.300 -0.482 0.000 0.926 94 V CB 1.891 33.078 31.823 -1.061 0.000 0.992 94 V HN 0.477 nan 8.190 nan 0.000 0.457 95 V N 3.666 123.398 119.914 -0.304 0.000 2.448 95 V HA 0.588 4.708 4.120 0.000 0.000 0.295 95 V C 0.238 176.315 176.094 -0.029 0.000 1.025 95 V CA -0.419 61.806 62.300 -0.126 0.000 0.859 95 V CB 1.956 33.797 31.823 0.031 0.000 0.988 95 V HN 1.051 nan 8.190 nan 0.000 0.431 96 T N 0.403 114.969 114.554 0.019 0.000 2.940 96 T HA 0.764 5.114 4.350 0.000 0.000 0.288 96 T C 0.767 175.662 174.700 0.324 0.000 1.033 96 T CA 0.117 62.330 62.100 0.189 0.000 1.033 96 T CB 1.810 70.801 68.868 0.206 0.000 1.079 96 T HN 1.737 nan 8.240 nan 0.000 0.496 97 G N -0.198 108.804 108.800 0.336 0.000 2.192 97 G HA2 -0.055 3.905 3.960 0.000 0.000 0.193 97 G HA3 -0.055 3.905 3.960 0.000 0.000 0.193 97 G C 1.000 176.023 174.900 0.204 0.000 0.999 97 G CA 0.220 45.499 45.100 0.298 0.000 0.659 97 G HN 1.340 nan 8.290 nan 0.000 0.503 98 A N -0.804 121.916 122.820 -0.167 0.000 2.014 98 A HA 0.554 4.874 4.320 0.000 0.000 0.218 98 A C 0.880 178.036 177.584 -0.712 0.000 1.163 98 A CA 1.404 52.919 52.037 -0.871 0.000 0.652 98 A CB -0.160 17.670 19.000 -1.950 0.000 0.808 98 A HN 0.847 nan 8.150 nan 0.000 0.449 99 Y N -1.049 119.276 120.300 0.042 0.000 2.630 99 Y HA 0.559 5.109 4.550 0.000 0.000 0.337 99 Y C 0.402 176.383 175.900 0.135 0.000 1.051 99 Y CA -1.627 56.542 58.100 0.115 0.000 1.121 99 Y CB 0.802 39.405 38.460 0.237 0.000 1.299 99 Y HN 0.216 nan 8.280 nan 0.000 0.498 100 I N 0.382 121.137 120.570 0.309 0.000 2.813 100 I HA 0.171 4.341 4.170 0.000 0.000 0.287 100 I C 0.013 176.257 176.117 0.212 0.000 1.196 100 I CA -0.860 60.563 61.300 0.205 0.000 1.421 100 I CB 0.483 38.575 38.000 0.154 0.000 1.365 100 I HN 0.599 nan 8.210 nan 0.000 0.591 101 K N 5.594 126.084 120.400 0.149 0.000 2.382 101 K HA 0.382 4.702 4.320 0.000 0.000 0.275 101 K C -2.476 174.195 176.600 0.118 0.000 1.009 101 K CA -1.143 55.216 56.287 0.120 0.000 0.970 101 K CB 0.118 32.658 32.500 0.067 0.000 0.934 101 K HN 0.493 nan 8.250 nan 0.000 0.479 102 P HA 0.109 nan 4.420 nan 0.000 0.282 102 P C -0.917 176.432 177.300 0.082 0.000 1.287 102 P CA -0.504 62.681 63.100 0.140 0.000 0.792 102 P CB 0.764 32.586 31.700 0.202 0.000 1.163 103 T N -1.405 113.196 114.554 0.078 0.000 2.824 103 T HA 0.541 4.891 4.350 0.000 0.000 0.282 103 T C -0.487 174.233 174.700 0.034 0.000 0.993 103 T CA -0.742 61.383 62.100 0.041 0.000 0.967 103 T CB 1.066 69.953 68.868 0.032 0.000 0.960 103 T HN 0.280 nan 8.240 nan 0.000 0.441 104 L N 3.138 124.372 121.223 0.019 0.000 2.307 104 L HA 0.789 5.129 4.340 0.000 0.000 0.284 104 L C -0.195 176.680 176.870 0.009 0.000 1.023 104 L CA 0.065 54.914 54.840 0.016 0.000 0.810 104 L CB 1.478 43.544 42.059 0.012 0.000 1.231 104 L HN 1.024 nan 8.230 nan 0.000 0.423 105 S N 3.477 119.179 115.700 0.003 0.000 2.595 105 S HA 0.923 5.393 4.470 0.000 0.000 0.281 105 S C -0.671 173.925 174.600 -0.008 0.000 1.117 105 S CA -0.500 57.700 58.200 -0.000 0.000 0.873 105 S CB 1.528 64.725 63.200 -0.004 0.000 1.108 105 S HN 1.006 nan 8.310 nan 0.000 0.477 106 A N 1.354 124.170 122.820 -0.005 0.000 2.269 106 A HA 0.451 4.771 4.320 0.000 0.000 0.302 106 A C 1.105 178.678 177.584 -0.017 0.000 1.266 106 A CA -0.512 51.516 52.037 -0.014 0.000 0.894 106 A CB 0.427 19.426 19.000 -0.002 0.000 1.147 106 A HN 1.026 nan 8.150 nan 0.000 0.537 107 Q N 3.365 123.150 119.800 -0.024 0.000 2.029 107 Q HA -0.184 4.156 4.340 0.000 0.000 0.209 107 Q C -0.815 175.172 176.000 -0.023 0.000 0.999 107 Q CA 2.931 58.718 55.803 -0.026 0.000 0.857 107 Q CB -0.789 27.929 28.738 -0.032 0.000 0.926 107 Q HN 0.663 nan 8.270 nan 0.000 0.415 108 P HA 0.050 nan 4.420 nan 0.000 0.213 108 P C -0.182 177.109 177.300 -0.015 0.000 1.169 108 P CA 0.888 63.976 63.100 -0.020 0.000 0.885 108 P CB 0.250 31.936 31.700 -0.022 0.000 0.779 109 S N -2.705 112.986 115.700 -0.014 0.000 2.565 109 S HA 0.372 4.842 4.470 0.000 0.000 0.269 109 S C -2.565 172.034 174.600 -0.001 0.000 1.153 109 S CA -1.282 56.914 58.200 -0.007 0.000 0.835 109 S CB 1.096 64.293 63.200 -0.006 0.000 1.122 109 S HN -0.195 nan 8.310 nan 0.000 0.462 110 P HA 0.145 nan 4.420 nan 0.000 0.241 110 P C -0.092 177.226 177.300 0.030 0.000 1.191 110 P CA 0.302 63.418 63.100 0.027 0.000 0.771 110 P CB -0.106 31.615 31.700 0.035 0.000 0.929 111 V N 1.678 121.602 119.914 0.016 0.000 2.385 111 V HA 0.191 4.311 4.120 0.000 0.000 0.269 111 V C 0.371 176.462 176.094 -0.006 0.000 1.043 111 V CA -0.422 61.885 62.300 0.013 0.000 0.906 111 V CB 1.450 33.280 31.823 0.011 0.000 0.995 111 V HN -0.197 nan 8.190 nan 0.000 0.467 112 V N 4.176 124.080 119.914 -0.016 0.000 2.680 112 V HA 0.466 4.586 4.120 0.000 0.000 0.309 112 V C 0.001 176.064 176.094 -0.052 0.000 1.052 112 V CA -1.133 61.139 62.300 -0.047 0.000 0.908 112 V CB 2.139 33.910 31.823 -0.085 0.000 1.001 112 V HN 0.780 nan 8.190 nan 0.000 0.431 113 N N 1.560 120.228 118.700 -0.054 0.000 2.492 113 N HA 0.092 4.832 4.740 0.000 0.000 0.260 113 N C 0.242 175.711 175.510 -0.068 0.000 1.215 113 N CA 0.172 53.194 53.050 -0.047 0.000 0.923 113 N CB 1.103 39.566 38.487 -0.039 0.000 1.092 113 N HN 0.736 nan 8.380 nan 0.000 0.448 114 S N 0.319 115.990 115.700 -0.048 0.000 2.549 114 S HA 0.287 4.757 4.470 0.000 0.000 0.286 114 S C 1.314 175.879 174.600 -0.059 0.000 1.314 114 S CA 0.763 58.932 58.200 -0.052 0.000 1.062 114 S CB -0.136 63.055 63.200 -0.016 0.000 0.865 114 S HN 0.765 nan 8.310 nan 0.000 0.498 115 G N 3.013 111.764 108.800 -0.082 0.000 2.179 115 G HA2 -0.185 3.775 3.960 0.000 0.000 0.260 115 G HA3 -0.185 3.775 3.960 0.000 0.000 0.260 115 G C 0.457 175.304 174.900 -0.089 0.000 0.977 115 G CA 0.129 45.188 45.100 -0.068 0.000 0.641 115 G HN 1.178 nan 8.290 nan 0.000 0.533 116 G N -0.630 108.099 108.800 -0.119 0.000 2.562 116 G HA2 0.529 4.489 3.960 0.000 0.000 0.275 116 G HA3 0.529 4.489 3.960 0.000 0.000 0.275 116 G C -0.277 174.537 174.900 -0.145 0.000 1.196 116 G CA -0.351 44.683 45.100 -0.111 0.000 0.908 116 G HN 0.418 nan 8.290 nan 0.000 0.524 117 N N -1.210 117.427 118.700 -0.103 0.000 2.362 117 N HA 0.464 5.204 4.740 0.000 0.000 0.298 117 N C -1.203 174.255 175.510 -0.085 0.000 1.048 117 N CA -0.548 52.445 53.050 -0.095 0.000 0.858 117 N CB 2.751 41.206 38.487 -0.054 0.000 1.218 117 N HN 0.309 nan 8.380 nan 0.000 0.488 118 V N 1.576 121.436 119.914 -0.090 0.000 2.960 118 V HA 0.498 4.618 4.120 0.000 0.000 0.315 118 V C -0.515 175.544 176.094 -0.057 0.000 1.087 118 V CA -0.167 62.090 62.300 -0.072 0.000 0.982 118 V CB 2.237 34.014 31.823 -0.076 0.000 1.039 118 V HN 0.605 nan 8.190 nan 0.000 0.437 119 T N 6.791 121.318 114.554 -0.045 0.000 2.767 119 T HA 0.565 4.915 4.350 0.000 0.000 0.284 119 T C -0.458 174.223 174.700 -0.032 0.000 0.973 119 T CA -0.155 61.925 62.100 -0.033 0.000 0.996 119 T CB 0.632 69.479 68.868 -0.035 0.000 0.927 119 T HN 0.505 nan 8.240 nan 0.000 0.456 120 L N 3.436 124.651 121.223 -0.012 0.000 2.307 120 L HA 0.544 4.885 4.340 0.000 0.000 0.284 120 L C 0.129 177.038 176.870 0.065 0.000 1.023 120 L CA -0.773 54.060 54.840 -0.012 0.000 0.810 120 L CB 1.730 43.724 42.059 -0.108 0.000 1.231 120 L HN 0.542 nan 8.230 nan 0.000 0.423 121 Q N 2.590 122.404 119.800 0.023 0.000 2.333 121 Q HA 0.320 4.660 4.340 0.000 0.000 0.268 121 Q C -1.491 174.512 176.000 0.004 0.000 1.007 121 Q CA -0.525 55.277 55.803 -0.001 0.000 0.810 121 Q CB 2.308 31.018 28.738 -0.047 0.000 1.264 121 Q HN 0.731 nan 8.270 nan 0.000 0.452 122 c N 4.680 123.277 118.600 -0.006 0.000 2.255 122 c HA 0.495 5.065 4.570 0.000 0.000 0.326 122 c C -0.932 173.091 174.090 -0.110 0.000 1.258 122 c CA -0.367 55.969 56.329 0.012 0.000 1.676 122 c CB -0.113 42.498 42.510 0.169 0.000 2.314 122 c HN 0.805 nan 8.230 nan 0.000 0.509 123 D N 2.879 123.283 120.400 0.005 0.000 2.192 123 D HA 0.480 5.120 4.640 0.000 0.000 0.246 123 D C -0.667 175.729 176.300 0.160 0.000 1.042 123 D CA 0.414 54.431 54.000 0.027 0.000 0.847 123 D CB 2.028 42.834 40.800 0.010 0.000 1.186 123 D HN 0.561 nan 8.370 nan 0.000 0.461 124 S N 1.375 117.213 115.700 0.230 0.000 2.532 124 S HA 0.172 4.642 4.470 0.000 0.000 0.299 124 S C 0.297 174.979 174.600 0.137 0.000 1.105 124 S CA -0.591 57.764 58.200 0.259 0.000 1.018 124 S CB 1.254 64.717 63.200 0.437 0.000 1.021 124 S HN 0.177 nan 8.310 nan 0.000 0.483 125 Q N 2.239 122.091 119.800 0.087 0.000 2.403 125 Q HA 0.220 4.560 4.340 0.000 0.000 0.203 125 Q C -0.084 175.900 176.000 -0.028 0.000 0.932 125 Q CA 0.357 56.177 55.803 0.028 0.000 0.945 125 Q CB 0.332 29.085 28.738 0.026 0.000 1.045 125 Q HN 0.540 nan 8.270 nan 0.000 0.511 126 V N 1.002 120.883 119.914 -0.055 0.000 2.435 126 V HA 0.512 4.632 4.120 0.000 0.000 0.290 126 V C -0.021 175.812 176.094 -0.434 0.000 1.030 126 V CA -1.234 60.902 62.300 -0.274 0.000 0.881 126 V CB 1.456 33.061 31.823 -0.362 0.000 0.983 126 V HN 0.112 nan 8.190 nan 0.000 0.445 127 A N 5.569 128.108 122.820 -0.469 0.000 2.491 127 A HA 0.627 4.947 4.320 0.000 0.000 0.261 127 A C -0.685 176.499 177.584 -0.667 0.000 1.101 127 A CA 0.513 52.320 52.037 -0.383 0.000 0.772 127 A CB -0.487 18.359 19.000 -0.257 0.000 1.043 127 A HN 0.692 nan 8.150 nan 0.000 0.501 128 F N 0.733 120.587 119.950 -0.161 0.000 2.619 128 F HA 0.312 4.839 4.527 0.000 0.000 0.308 128 F C 0.648 176.272 175.800 -0.292 0.000 1.097 128 F CA -0.877 56.921 58.000 -0.337 0.000 0.953 128 F CB 2.554 41.211 39.000 -0.572 0.000 1.287 128 F HN 0.707 nan 8.300 nan 0.000 0.446 129 D N 0.188 120.514 120.400 -0.124 0.000 2.417 129 D HA 0.170 4.810 4.640 0.000 0.000 0.207 129 D C 0.541 176.660 176.300 -0.302 0.000 1.075 129 D CA 0.247 54.181 54.000 -0.110 0.000 0.851 129 D CB 0.847 41.597 40.800 -0.082 0.000 0.976 129 D HN 0.532 nan 8.370 nan 0.000 0.505 130 G N 0.009 108.298 108.800 -0.851 0.000 2.461 130 G HA2 0.529 4.489 3.960 0.000 0.000 0.323 130 G HA3 0.529 4.489 3.960 0.000 0.000 0.323 130 G C -1.477 172.609 174.900 -1.357 0.000 1.229 130 G CA -0.566 43.727 45.100 -1.345 0.000 0.941 130 G HN -0.017 nan 8.290 nan 0.000 0.477 131 F N 1.160 120.923 119.950 -0.310 0.000 2.578 131 F HA 0.568 5.095 4.527 0.000 0.000 0.311 131 F C -0.307 175.611 175.800 0.197 0.000 1.094 131 F CA -1.046 56.952 58.000 -0.003 0.000 0.923 131 F CB 2.505 41.573 39.000 0.114 0.000 1.230 131 F HN 0.107 nan 8.300 nan 0.000 0.450 132 I N 3.752 124.459 120.570 0.228 0.000 2.498 132 I HA 0.412 4.582 4.170 0.000 0.000 0.290 132 I C -1.198 174.876 176.117 -0.072 0.000 1.032 132 I CA -0.791 60.517 61.300 0.013 0.000 1.073 132 I CB 1.788 39.486 38.000 -0.504 0.000 1.251 132 I HN 0.397 nan 8.210 nan 0.000 0.426 133 L N 6.602 127.640 121.223 -0.308 0.000 2.333 133 L HA 0.609 4.949 4.340 0.000 0.000 0.280 133 L C -0.947 175.891 176.870 -0.053 0.000 1.004 133 L CA 0.106 54.678 54.840 -0.448 0.000 0.820 133 L CB 1.326 42.664 42.059 -1.200 0.000 1.247 133 L HN 0.667 nan 8.230 nan 0.000 0.416 134 c N 4.225 122.894 118.600 0.116 0.000 2.396 134 c HA 0.473 5.043 4.570 0.000 0.000 0.321 134 c C -0.063 174.138 174.090 0.185 0.000 1.233 134 c CA -1.161 55.281 56.329 0.188 0.000 1.440 134 c CB 1.381 44.058 42.510 0.279 0.000 2.110 134 c HN 0.798 nan 8.230 nan 0.000 0.473 135 K N 2.388 122.848 120.400 0.100 0.000 2.249 135 K HA 0.394 4.714 4.320 0.000 0.000 0.280 135 K C -0.144 176.403 176.600 -0.088 0.000 1.033 135 K CA 0.166 56.363 56.287 -0.149 0.000 0.946 135 K CB 0.746 33.149 32.500 -0.161 0.000 1.005 135 K HN 0.845 nan 8.250 nan 0.000 0.469 136 E N 1.322 121.462 120.200 -0.101 0.000 2.378 136 E HA 0.441 4.791 4.350 0.000 0.000 0.265 136 E C -0.114 176.505 176.600 0.033 0.000 0.932 136 E CA -0.217 56.205 56.400 0.036 0.000 0.795 136 E CB 1.589 31.375 29.700 0.142 0.000 1.296 136 E HN 0.739 nan 8.360 nan 0.000 0.438 137 G N 1.298 110.139 108.800 0.069 0.000 2.179 137 G HA2 -0.189 3.771 3.960 0.000 0.000 0.220 137 G HA3 -0.189 3.771 3.960 0.000 0.000 0.220 137 G C -0.098 174.689 174.900 -0.189 0.000 0.990 137 G CA 0.364 45.408 45.100 -0.094 0.000 0.646 137 G HN 0.472 nan 8.290 nan 0.000 0.517 144 c N 2.490 121.180 118.600 0.149 0.000 2.634 144 c HA 0.820 5.390 4.570 0.000 0.000 0.313 144 c C -0.467 173.710 174.090 0.145 0.000 1.198 144 c CA -0.790 55.632 56.329 0.154 0.000 1.605 144 c CB 0.826 43.458 42.510 0.205 0.000 2.196 144 c HN 0.756 nan 8.230 nan 0.000 0.486 145 L N 2.382 123.677 121.223 0.120 0.000 2.346 145 L HA 0.542 4.882 4.340 0.000 0.000 0.274 145 L C -0.128 176.903 176.870 0.268 0.000 1.007 145 L CA -0.378 54.575 54.840 0.189 0.000 0.818 145 L CB 0.787 42.985 42.059 0.231 0.000 1.284 145 L HN 0.593 nan 8.230 nan 0.000 0.424 146 N N 0.889 119.767 118.700 0.295 0.000 2.463 146 N HA 0.667 5.407 4.740 0.000 0.000 0.270 146 N C -0.591 175.137 175.510 0.364 0.000 1.205 146 N CA 0.097 53.338 53.050 0.318 0.000 0.974 146 N CB 1.638 40.264 38.487 0.232 0.000 1.197 146 N HN 0.765 nan 8.380 nan 0.000 0.504 157 A N 1.218 123.450 122.820 -0.980 0.000 2.469 157 A HA 0.921 5.241 4.320 0.000 0.000 0.299 157 A C -1.272 176.030 177.584 -0.470 0.000 1.098 157 A CA -0.678 50.947 52.037 -0.686 0.000 0.737 157 A CB 1.605 20.198 19.000 -0.678 0.000 1.312 157 A HN 0.878 nan 8.150 nan 0.000 0.414 158 I N 0.915 121.174 120.570 -0.519 0.000 2.465 158 I HA 0.612 4.782 4.170 0.000 0.000 0.291 158 I C -1.477 174.344 176.117 -0.493 0.000 1.014 158 I CA -1.057 60.042 61.300 -0.335 0.000 1.093 158 I CB 1.233 39.105 38.000 -0.214 0.000 1.267 158 I HN 0.532 nan 8.210 nan 0.000 0.431 159 F N 3.495 123.391 119.950 -0.090 0.000 2.551 159 F HA 0.463 4.990 4.527 0.000 0.000 0.316 159 F C 0.517 176.269 175.800 -0.080 0.000 1.089 159 F CA -0.800 57.159 58.000 -0.069 0.000 0.915 159 F CB 2.010 40.968 39.000 -0.070 0.000 1.186 159 F HN 0.273 nan 8.300 nan 0.000 0.456 160 S N 1.690 117.463 115.700 0.121 0.000 2.451 160 S HA 0.823 5.293 4.470 0.000 0.000 0.301 160 S C -1.147 173.488 174.600 0.057 0.000 1.116 160 S CA -0.422 57.807 58.200 0.048 0.000 1.093 160 S CB 1.002 64.217 63.200 0.024 0.000 1.017 160 S HN 0.454 nan 8.310 nan 0.000 0.482 161 V N 3.905 123.822 119.914 0.006 0.000 2.876 161 V HA 0.958 5.078 4.120 0.000 0.000 0.312 161 V C 0.553 176.636 176.094 -0.017 0.000 1.085 161 V CA 0.641 62.960 62.300 0.032 0.000 0.945 161 V CB 1.512 33.304 31.823 -0.052 0.000 1.017 161 V HN 1.328 nan 8.190 nan 0.000 0.428 162 G N 4.621 113.435 108.800 0.024 0.000 2.331 162 G HA2 0.101 4.061 3.960 0.000 0.000 0.402 162 G HA3 0.101 4.061 3.960 0.000 0.000 0.402 162 G C -3.077 171.828 174.900 0.008 0.000 1.275 162 G CA -0.452 44.569 45.100 -0.132 0.000 1.003 162 G HN 0.727 nan 8.290 nan 0.000 0.500 163 P HA 0.453 nan 4.420 nan 0.000 0.271 163 P C 0.590 177.696 177.300 -0.323 0.000 1.220 163 P CA 0.184 63.206 63.100 -0.129 0.000 0.768 163 P CB 1.113 32.787 31.700 -0.042 0.000 0.848 164 V N 0.962 120.522 119.914 -0.590 0.000 3.083 164 V HA 0.706 4.826 4.120 0.000 0.000 0.306 164 V C 0.162 176.021 176.094 -0.390 0.000 1.077 164 V CA -0.444 61.184 62.300 -1.119 0.000 1.073 164 V CB 0.947 32.002 31.823 -1.280 0.000 1.081 164 V HN 0.827 nan 8.190 nan 0.000 0.474 165 S N 1.265 116.919 115.700 -0.078 0.000 2.546 165 S HA 0.637 5.107 4.470 0.000 0.000 0.274 165 S C -2.152 172.613 174.600 0.274 0.000 1.121 165 S CA -0.960 57.343 58.200 0.172 0.000 0.887 165 S CB 2.142 65.506 63.200 0.272 0.000 1.094 165 S HN 0.723 nan 8.310 nan 0.000 0.474 166 P HA 0.057 nan 4.420 nan 0.000 0.245 166 P C 1.160 178.539 177.300 0.131 0.000 1.212 166 P CA 0.469 63.655 63.100 0.143 0.000 0.774 166 P CB -0.037 31.712 31.700 0.081 0.000 0.999 167 S N -1.635 114.145 115.700 0.133 0.000 2.489 167 S HA 0.135 4.605 4.470 0.000 0.000 0.228 167 S C 1.264 175.879 174.600 0.025 0.000 0.995 167 S CA 0.087 58.329 58.200 0.069 0.000 0.934 167 S CB -0.733 62.501 63.200 0.057 0.000 0.771 167 S HN 0.203 nan 8.310 nan 0.000 0.522 168 R N 1.354 121.885 120.500 0.052 0.000 2.930 168 R HA 0.788 5.128 4.340 0.000 0.000 0.257 168 R C -0.517 175.649 176.300 -0.222 0.000 1.107 168 R CA -0.938 55.068 56.100 -0.157 0.000 0.999 168 R CB 0.235 30.343 30.300 -0.320 0.000 1.209 168 R HN 0.684 nan 8.270 nan 0.000 0.486 169 R N -0.583 119.619 120.500 -0.497 0.000 2.410 169 R HA 0.563 4.903 4.340 0.000 0.000 0.288 169 R C -1.274 174.608 176.300 -0.696 0.000 1.051 169 R CA -0.374 55.377 56.100 -0.581 0.000 1.021 169 R CB 0.967 30.568 30.300 -1.164 0.000 1.032 169 R HN 0.630 nan 8.270 nan 0.000 0.481 170 W N 2.648 123.881 121.300 -0.113 0.000 2.483 170 W HA 0.325 4.985 4.660 0.000 0.000 0.291 170 W C -1.340 175.314 176.519 0.225 0.000 0.997 170 W CA -0.391 56.965 57.345 0.018 0.000 1.591 170 W CB 0.863 30.439 29.460 0.194 0.000 1.434 170 W HN 0.474 nan 8.180 nan 0.000 0.420 171 W N 2.872 124.014 121.300 -0.265 0.000 2.529 171 W HA 0.551 5.211 4.660 0.000 0.000 0.321 171 W C -0.717 175.509 176.519 -0.488 0.000 1.047 171 W CA -1.981 55.240 57.345 -0.206 0.000 1.216 171 W CB 0.506 29.880 29.460 -0.144 0.000 1.357 171 W HN 0.121 nan 8.180 nan 0.000 0.489 172 Y N 1.248 121.675 120.300 0.211 0.000 2.588 172 Y HA 0.712 5.262 4.550 0.000 0.000 0.343 172 Y C 0.216 176.129 175.900 0.022 0.000 1.065 172 Y CA -1.514 56.647 58.100 0.102 0.000 1.038 172 Y CB 2.159 40.657 38.460 0.065 0.000 1.297 172 Y HN 0.198 nan 8.280 nan 0.000 0.467 173 R N 0.608 121.206 120.500 0.164 0.000 2.707 173 R HA 0.800 5.140 4.340 0.000 0.000 0.272 173 R C -1.631 174.645 176.300 -0.040 0.000 1.011 173 R CA -0.799 55.303 56.100 0.004 0.000 0.893 173 R CB 2.049 32.306 30.300 -0.071 0.000 1.233 173 R HN 0.904 nan 8.270 nan 0.000 0.464 174 c N -0.579 117.940 118.600 -0.135 0.000 2.848 174 c HA 0.830 5.400 4.570 0.000 0.000 0.317 174 c C -1.149 172.822 174.090 -0.200 0.000 1.260 174 c CA -1.000 55.281 56.329 -0.080 0.000 1.656 174 c CB 0.755 43.273 42.510 0.014 0.000 2.174 174 c HN 0.789 nan 8.230 nan 0.000 0.479 175 Y N 0.094 120.392 120.300 -0.004 0.000 2.545 175 Y HA 0.739 5.289 4.550 0.000 0.000 0.348 175 Y C 0.428 176.248 175.900 -0.133 0.000 1.002 175 Y CA -0.234 57.843 58.100 -0.038 0.000 1.039 175 Y CB 2.060 40.444 38.460 -0.126 0.000 1.271 175 Y HN 1.144 nan 8.280 nan 0.000 0.467 176 A N 1.753 124.538 122.820 -0.059 0.000 2.354 176 A HA 0.924 5.244 4.320 0.000 0.000 0.321 176 A C -1.766 175.389 177.584 -0.716 0.000 1.125 176 A CA -0.613 51.076 52.037 -0.581 0.000 0.799 176 A CB 1.102 19.796 19.000 -0.509 0.000 1.293 176 A HN 0.838 nan 8.150 nan 0.000 0.452 177 Y N -0.988 118.670 120.300 -1.071 0.000 2.713 177 Y HA 0.642 5.192 4.550 0.000 0.000 0.335 177 Y C -1.414 174.153 175.900 -0.556 0.000 1.222 177 Y CA -1.391 56.212 58.100 -0.828 0.000 1.061 177 Y CB 0.931 39.231 38.460 -0.266 0.000 1.314 177 Y HN 0.524 nan 8.280 nan 0.000 0.453 178 D N 1.004 121.365 120.400 -0.064 0.000 2.232 178 D HA 0.185 4.825 4.640 0.000 0.000 0.242 178 D C 0.914 177.324 176.300 0.183 0.000 1.093 178 D CA 0.304 54.349 54.000 0.076 0.000 0.845 178 D CB 2.016 42.919 40.800 0.172 0.000 1.124 178 D HN 0.763 nan 8.370 nan 0.000 0.467 179 S N 2.921 118.661 115.700 0.067 0.000 2.493 179 S HA -0.175 4.295 4.470 0.000 0.000 0.243 179 S C 1.179 175.843 174.600 0.107 0.000 0.991 179 S CA 0.866 59.164 58.200 0.163 0.000 0.957 179 S CB -0.429 62.811 63.200 0.067 0.000 0.756 179 S HN 0.591 nan 8.310 nan 0.000 0.521 180 N N 0.575 119.326 118.700 0.086 0.000 2.457 180 N HA 0.109 4.849 4.740 0.000 0.000 0.180 180 N C -0.300 175.249 175.510 0.066 0.000 1.050 180 N CA 0.667 53.756 53.050 0.064 0.000 0.906 180 N CB 0.165 38.688 38.487 0.059 0.000 0.968 180 N HN 0.243 nan 8.380 nan 0.000 0.445 181 S N 0.513 116.268 115.700 0.091 0.000 2.300 181 S HA 0.167 4.637 4.470 0.000 0.000 0.172 181 S C -2.055 172.568 174.600 0.039 0.000 1.484 181 S CA -0.835 57.413 58.200 0.080 0.000 1.265 181 S CB 1.163 64.447 63.200 0.140 0.000 1.313 181 S HN 0.181 nan 8.310 nan 0.000 0.387 182 P HA -0.106 nan 4.420 nan 0.000 0.226 182 P C 0.060 177.030 177.300 -0.549 0.000 1.146 182 P CA 1.101 63.931 63.100 -0.451 0.000 0.773 182 P CB -0.155 31.204 31.700 -0.568 0.000 0.772 183 Y N -0.600 119.694 120.300 -0.010 0.000 2.555 183 Y HA 0.395 4.945 4.550 0.000 0.000 0.259 183 Y C 0.792 176.566 175.900 -0.211 0.000 1.179 183 Y CA -0.808 57.198 58.100 -0.156 0.000 1.230 183 Y CB 0.011 38.417 38.460 -0.089 0.000 1.146 183 Y HN -0.009 nan 8.280 nan 0.000 0.526 184 E N 0.705 120.956 120.200 0.086 0.000 2.207 184 E HA 0.214 4.564 4.350 0.000 0.000 0.250 184 E C -1.341 175.460 176.600 0.336 0.000 0.890 184 E CA -0.567 55.919 56.400 0.143 0.000 0.749 184 E CB 0.711 30.509 29.700 0.163 0.000 1.193 184 E HN 0.087 nan 8.360 nan 0.000 0.423 185 W N 1.767 123.091 121.300 0.041 0.000 2.497 185 W HA 0.323 4.983 4.660 0.000 0.000 0.359 185 W C 0.868 177.475 176.519 0.147 0.000 1.131 185 W CA -1.400 55.989 57.345 0.072 0.000 1.280 185 W CB 0.614 30.037 29.460 -0.062 0.000 1.319 185 W HN 0.420 nan 8.180 nan 0.000 0.626 186 S N 0.595 116.600 115.700 0.508 0.000 2.634 186 S HA 0.442 4.912 4.470 0.000 0.000 0.254 186 S C 0.139 175.009 174.600 0.449 0.000 1.299 186 S CA -0.592 57.873 58.200 0.442 0.000 0.974 186 S CB 0.173 63.576 63.200 0.338 0.000 1.001 186 S HN 0.352 nan 8.310 nan 0.000 0.584 187 L N 1.951 123.360 121.223 0.311 0.000 2.464 187 L HA 0.370 4.710 4.340 0.000 0.000 0.264 187 L C -1.828 175.136 176.870 0.157 0.000 1.199 187 L CA -1.996 53.000 54.840 0.260 0.000 0.818 187 L CB 0.363 42.521 42.059 0.165 0.000 1.102 187 L HN 0.571 nan 8.230 nan 0.000 0.473 188 P HA 0.103 nan 4.420 nan 0.000 0.278 188 P C -0.796 176.374 177.300 -0.217 0.000 1.238 188 P CA -0.529 62.285 63.100 -0.477 0.000 0.794 188 P CB 1.322 32.734 31.700 -0.481 0.000 0.955 189 S N 1.835 117.397 115.700 -0.230 0.000 2.587 189 S HA 0.086 4.556 4.470 0.000 0.000 0.260 189 S C 0.251 174.801 174.600 -0.084 0.000 1.353 189 S CA -0.347 57.798 58.200 -0.092 0.000 0.995 189 S CB -0.198 62.966 63.200 -0.060 0.000 0.912 189 S HN 0.365 nan 8.310 nan 0.000 0.568 190 D N 0.205 120.577 120.400 -0.046 0.000 2.362 190 D HA 0.170 4.810 4.640 0.000 0.000 0.238 190 D C 0.056 176.320 176.300 -0.060 0.000 1.212 190 D CA -0.227 53.744 54.000 -0.050 0.000 0.902 190 D CB 0.150 40.927 40.800 -0.039 0.000 1.180 190 D HN 0.527 nan 8.370 nan 0.000 0.445 191 L N 1.573 122.744 121.223 -0.086 0.000 2.367 191 L HA 0.191 4.531 4.340 0.000 0.000 0.275 191 L C -0.805 176.001 176.870 -0.107 0.000 1.129 191 L CA -0.276 54.497 54.840 -0.111 0.000 0.839 191 L CB 0.483 42.415 42.059 -0.211 0.000 1.133 191 L HN 0.220 nan 8.230 nan 0.000 0.453 192 L N 5.451 126.658 121.223 -0.026 0.000 2.287 192 L HA 0.477 4.817 4.340 0.000 0.000 0.287 192 L C -0.788 176.124 176.870 0.069 0.000 1.022 192 L CA 0.099 54.956 54.840 0.029 0.000 0.814 192 L CB 1.231 43.351 42.059 0.102 0.000 1.217 192 L HN 0.667 nan 8.230 nan 0.000 0.420 193 E N 6.043 126.250 120.200 0.011 0.000 2.145 193 E HA 0.374 4.724 4.350 0.000 0.000 0.270 193 E C -1.024 175.718 176.600 0.237 0.000 0.906 193 E CA -0.654 55.821 56.400 0.124 0.000 0.761 193 E CB 1.833 31.473 29.700 -0.100 0.000 1.116 193 E HN 0.581 nan 8.360 nan 0.000 0.408 194 L N 3.050 124.494 121.223 0.368 0.000 2.397 194 L HA 0.217 4.557 4.340 0.000 0.000 0.271 194 L C -0.264 176.743 176.870 0.229 0.000 1.148 194 L CA -0.685 54.312 54.840 0.262 0.000 0.825 194 L CB 0.380 42.603 42.059 0.274 0.000 1.117 194 L HN 0.334 nan 8.230 nan 0.000 0.456 195 L N 4.207 125.512 121.223 0.136 0.000 2.276 195 L HA 0.387 4.727 4.340 0.000 0.000 0.286 195 L C -0.478 176.434 176.870 0.071 0.000 1.024 195 L CA -0.181 54.727 54.840 0.114 0.000 0.826 195 L CB 1.374 43.482 42.059 0.081 0.000 1.211 195 L HN 0.196 nan 8.230 nan 0.000 0.422 196 V N 6.390 126.351 119.914 0.079 0.000 2.364 196 V HA 0.288 4.409 4.120 0.000 0.000 0.272 196 V C 0.194 176.305 176.094 0.028 0.000 1.036 196 V CA -0.681 61.634 62.300 0.026 0.000 0.880 196 V CB 1.092 32.927 31.823 0.020 0.000 0.991 196 V HN 0.495 nan 8.190 nan 0.000 0.460 197 L N 4.905 126.132 121.223 0.007 0.000 2.380 197 L HA 0.818 5.158 4.340 0.000 0.000 0.273 197 L C 0.770 177.644 176.870 0.007 0.000 1.138 197 L CA 1.274 56.120 54.840 0.010 0.000 0.832 197 L CB 0.514 42.574 42.059 0.002 0.000 1.124 197 L HN 0.984 nan 8.230 nan 0.000 0.454 198 G N 0.000 108.809 108.800 0.015 0.000 5.446 198 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 198 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 198 G CA 0.000 45.109 45.100 0.014 0.000 0.502 198 G HN 0.000 nan 8.290 nan 0.000 0.925