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 2fdp_1_B DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAXXX XXXXXXXXSV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVX XXXXXXXDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYN 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.671 176.600 0.119 0.000 1.382 1 E CA 0.000 56.456 56.400 0.094 0.000 0.976 1 E CB 0.000 29.751 29.700 0.085 0.000 0.812 2 M N 1.407 121.070 119.600 0.104 0.000 2.541 2 M HA 0.115 4.567 4.480 -0.046 0.000 0.252 2 M C 0.311 176.659 176.300 0.080 0.000 1.125 2 M CA 0.401 55.767 55.300 0.111 0.000 1.091 2 M CB 0.722 33.393 32.600 0.119 0.000 1.420 2 M HN -0.182 nan 8.290 nan 0.000 0.486 3 V N 1.806 121.755 119.914 0.058 0.000 2.655 3 V HA -0.050 4.042 4.120 -0.046 0.000 0.300 3 V C 0.409 176.504 176.094 0.002 0.000 1.044 3 V CA 0.277 62.594 62.300 0.028 0.000 1.095 3 V CB 0.487 32.318 31.823 0.013 0.000 0.952 3 V HN 0.486 nan 8.190 nan 0.000 0.485 4 D N 2.440 122.833 120.400 -0.011 0.000 2.981 4 D HA -0.168 4.445 4.640 -0.046 0.000 0.223 4 D C 1.009 177.265 176.300 -0.072 0.000 1.151 4 D CA 1.171 55.148 54.000 -0.037 0.000 0.827 4 D CB -0.788 39.986 40.800 -0.044 0.000 1.101 4 D HN 0.932 nan 8.370 nan 0.000 0.426 5 N N -0.018 118.655 118.700 -0.044 0.000 2.398 5 N HA -0.020 4.692 4.740 -0.046 0.000 0.188 5 N C 0.351 175.842 175.510 -0.032 0.000 1.122 5 N CA 0.228 53.246 53.050 -0.054 0.000 0.866 5 N CB 0.085 38.597 38.487 0.042 0.000 0.970 5 N HN 0.359 nan 8.380 nan 0.000 0.462 6 L N 0.951 122.153 121.223 -0.035 0.000 2.296 6 L HA 0.488 4.800 4.340 -0.046 0.000 0.286 6 L C 0.265 177.073 176.870 -0.104 0.000 1.023 6 L CA -0.676 54.138 54.840 -0.045 0.000 0.812 6 L CB 1.398 43.462 42.059 0.007 0.000 1.223 6 L HN -0.055 nan 8.230 nan 0.000 0.421 7 R N 1.669 121.963 120.500 -0.343 0.000 2.912 7 R HA 0.901 5.214 4.340 -0.046 0.000 0.262 7 R C -0.420 175.344 176.300 -0.893 0.000 1.057 7 R CA -0.888 54.914 56.100 -0.497 0.000 0.981 7 R CB 2.277 32.325 30.300 -0.419 0.000 1.201 7 R HN 0.793 nan 8.270 nan 0.000 0.484 8 G N 0.472 108.940 108.800 -0.555 0.000 2.328 8 G HA2 0.232 4.164 3.960 -0.046 0.000 0.295 8 G HA3 0.232 4.164 3.960 -0.046 0.000 0.295 8 G C -1.670 173.151 174.900 -0.132 0.000 1.413 8 G CA -0.802 44.084 45.100 -0.357 0.000 0.817 8 G HN 0.230 nan 8.290 nan 0.000 0.546 9 K N 0.382 120.769 120.400 -0.021 0.000 2.164 9 K HA 0.586 4.878 4.320 -0.046 0.000 0.258 9 K C 0.274 176.820 176.600 -0.090 0.000 0.951 9 K CA -0.551 55.718 56.287 -0.029 0.000 0.844 9 K CB 1.926 34.445 32.500 0.031 0.000 1.099 9 K HN 0.448 nan 8.250 nan 0.000 0.435 10 S N 1.151 116.802 115.700 -0.081 0.000 2.629 10 S HA 0.104 4.546 4.470 -0.046 0.000 0.302 10 S C 1.092 175.663 174.600 -0.047 0.000 1.244 10 S CA 1.280 59.434 58.200 -0.077 0.000 1.098 10 S CB -0.646 62.535 63.200 -0.032 0.000 0.858 10 S HN 0.870 nan 8.310 nan 0.000 0.502 11 G N 4.292 113.058 108.800 -0.057 0.000 2.143 11 G HA2 -0.219 3.713 3.960 -0.046 0.000 0.248 11 G HA3 -0.219 3.713 3.960 -0.046 0.000 0.248 11 G C 0.343 175.246 174.900 0.004 0.000 0.991 11 G CA 0.604 45.695 45.100 -0.014 0.000 0.689 11 G HN 0.754 nan 8.290 nan 0.000 0.522 12 Q N -0.497 119.306 119.800 0.004 0.000 2.149 12 Q HA 0.458 4.770 4.340 -0.046 0.000 0.221 12 Q C 1.044 177.157 176.000 0.189 0.000 0.807 12 Q CA 0.205 56.076 55.803 0.114 0.000 1.000 12 Q CB 1.639 30.449 28.738 0.119 0.000 1.157 12 Q HN 1.743 nan 8.270 nan 0.000 0.487 13 G N 1.078 109.870 108.800 -0.014 0.000 2.662 13 G HA2 -0.224 3.708 3.960 -0.046 0.000 0.686 13 G HA3 -0.224 3.708 3.960 -0.046 0.000 0.686 13 G C -1.390 173.403 174.900 -0.177 0.000 1.271 13 G CA -0.983 44.066 45.100 -0.086 0.000 0.816 13 G HN 0.160 nan 8.290 nan 0.000 0.608 14 Y N 0.441 120.687 120.300 -0.090 0.000 2.328 14 Y HA 0.624 5.146 4.550 -0.048 0.000 0.337 14 Y C 0.674 176.508 175.900 -0.110 0.000 1.008 14 Y CA -0.276 57.744 58.100 -0.133 0.000 1.129 14 Y CB 1.567 39.959 38.460 -0.113 0.000 1.185 14 Y HN 0.744 nan 8.280 nan 0.000 0.476 15 Y N 0.780 121.127 120.300 0.077 0.000 2.468 15 Y HA 0.777 5.302 4.550 -0.041 0.000 0.342 15 Y C -1.299 174.632 175.900 0.052 0.000 1.021 15 Y CA -1.810 56.310 58.100 0.032 0.000 1.079 15 Y CB 0.766 39.283 38.460 0.095 0.000 1.226 15 Y HN 0.380 nan 8.280 nan 0.000 0.460 16 V N 2.840 122.878 119.914 0.206 0.000 2.547 16 V HA 0.323 4.416 4.120 -0.046 0.000 0.299 16 V C -0.303 175.906 176.094 0.191 0.000 1.040 16 V CA -0.810 61.577 62.300 0.145 0.000 0.913 16 V CB 1.605 33.450 31.823 0.037 0.000 0.992 16 V HN 0.988 nan 8.190 nan 0.000 0.449 17 E N 4.750 125.067 120.200 0.195 0.000 2.360 17 E HA 0.377 4.699 4.350 -0.046 0.000 0.269 17 E C -0.794 175.863 176.600 0.095 0.000 1.022 17 E CA 0.043 56.545 56.400 0.170 0.000 0.887 17 E CB 0.772 30.601 29.700 0.215 0.000 0.990 17 E HN 0.617 nan 8.360 nan 0.000 0.426 18 M N 1.724 121.362 119.600 0.062 0.000 2.484 18 M HA 0.222 4.674 4.480 -0.046 0.000 0.289 18 M C -0.911 175.405 176.300 0.026 0.000 1.206 18 M CA -0.712 54.597 55.300 0.015 0.000 0.892 18 M CB 2.541 35.120 32.600 -0.035 0.000 1.712 18 M HN 0.467 nan 8.290 nan 0.000 0.462 19 T N -0.129 114.434 114.554 0.016 0.000 2.823 19 T HA 0.812 5.134 4.350 -0.046 0.000 0.279 19 T C -0.777 173.930 174.700 0.012 0.000 0.998 19 T CA -0.773 61.335 62.100 0.015 0.000 0.994 19 T CB 1.310 70.188 68.868 0.016 0.000 0.960 19 T HN 0.387 nan 8.240 nan 0.000 0.448 20 V N 2.559 122.458 119.914 -0.024 0.000 2.531 20 V HA 0.830 4.922 4.120 -0.046 0.000 0.301 20 V C 0.837 176.924 176.094 -0.013 0.000 1.034 20 V CA 0.344 62.595 62.300 -0.082 0.000 0.865 20 V CB 0.685 32.286 31.823 -0.370 0.000 0.995 20 V HN 1.616 nan 8.190 nan 0.000 0.424 21 G N 4.559 113.394 108.800 0.058 0.000 2.728 21 G HA2 -0.017 3.915 3.960 -0.046 0.000 0.294 21 G HA3 -0.017 3.915 3.960 -0.046 0.000 0.294 21 G C -0.442 174.517 174.900 0.098 0.000 1.342 21 G CA -0.280 44.900 45.100 0.133 0.000 0.866 21 G HN 1.028 nan 8.290 nan 0.000 0.534 22 S N 2.179 117.940 115.700 0.103 0.000 2.733 22 S HA 0.706 5.148 4.470 -0.046 0.000 0.294 22 S C -2.413 172.224 174.600 0.062 0.000 1.149 22 S CA -0.611 57.631 58.200 0.070 0.000 1.034 22 S CB 2.736 65.973 63.200 0.062 0.000 1.015 22 S HN 0.797 nan 8.310 nan 0.000 0.486 23 P HA 0.313 nan 4.420 nan 0.000 0.272 23 P C -2.920 174.405 177.300 0.042 0.000 1.230 23 P CA -1.726 61.396 63.100 0.036 0.000 0.788 23 P CB -0.782 30.931 31.700 0.022 0.000 0.949 24 P HA 0.105 nan 4.420 nan 0.000 0.262 24 P C -0.473 176.843 177.300 0.026 0.000 1.199 24 P CA 0.609 63.728 63.100 0.031 0.000 0.763 24 P CB 0.092 31.805 31.700 0.021 0.000 0.790 25 Q N 1.788 121.608 119.800 0.032 0.000 2.340 25 Q HA 0.252 4.564 4.340 -0.046 0.000 0.259 25 Q C -0.195 175.813 176.000 0.012 0.000 0.964 25 Q CA -0.352 55.467 55.803 0.026 0.000 0.900 25 Q CB 0.751 29.528 28.738 0.065 0.000 1.228 25 Q HN 0.373 nan 8.270 nan 0.000 0.449 26 T N 3.949 118.509 114.554 0.010 0.000 2.814 26 T HA 0.383 4.705 4.350 -0.046 0.000 0.297 26 T C -0.196 174.516 174.700 0.018 0.000 0.956 26 T CA -0.021 62.090 62.100 0.018 0.000 1.123 26 T CB 0.168 69.049 68.868 0.021 0.000 0.902 26 T HN 0.349 nan 8.240 nan 0.000 0.528 27 L N 3.598 124.840 121.223 0.032 0.000 2.455 27 L HA 0.411 4.723 4.340 -0.046 0.000 0.264 27 L C -0.147 176.761 176.870 0.064 0.000 0.968 27 L CA -0.971 53.894 54.840 0.041 0.000 0.827 27 L CB 2.155 44.240 42.059 0.045 0.000 1.317 27 L HN 0.554 nan 8.230 nan 0.000 0.407 28 N N 3.340 122.064 118.700 0.039 0.000 2.458 28 N HA 0.454 5.166 4.740 -0.046 0.000 0.270 28 N C -1.055 174.538 175.510 0.138 0.000 1.102 28 N CA -0.340 52.734 53.050 0.041 0.000 0.967 28 N CB 0.987 39.303 38.487 -0.286 0.000 1.078 28 N HN 0.265 nan 8.380 nan 0.000 0.471 29 I N 3.142 123.822 120.570 0.184 0.000 2.410 29 I HA 0.206 4.348 4.170 -0.046 0.000 0.286 29 I C -0.024 176.140 176.117 0.078 0.000 1.009 29 I CA -0.736 60.659 61.300 0.158 0.000 1.111 29 I CB 1.282 39.357 38.000 0.124 0.000 1.262 29 I HN 0.481 nan 8.210 nan 0.000 0.443 30 L N 7.081 128.238 121.223 -0.110 0.000 2.499 30 L HA 0.132 4.444 4.340 -0.046 0.000 0.273 30 L C -0.237 176.509 176.870 -0.207 0.000 1.195 30 L CA 0.159 54.783 54.840 -0.360 0.000 0.882 30 L CB 0.718 42.129 42.059 -1.079 0.000 1.133 30 L HN 0.331 nan 8.230 nan 0.000 0.483 31 V N 4.989 124.818 119.914 -0.142 0.000 2.408 31 V HA 0.204 4.297 4.120 -0.046 0.000 0.267 31 V C -0.363 175.655 176.094 -0.128 0.000 1.047 31 V CA -0.167 62.052 62.300 -0.135 0.000 0.937 31 V CB 1.107 32.864 31.823 -0.111 0.000 0.999 31 V HN 0.723 nan 8.190 nan 0.000 0.472 32 D N 3.147 123.472 120.400 -0.124 0.000 2.421 32 D HA 0.244 4.856 4.640 -0.046 0.000 0.254 32 D C 1.013 177.294 176.300 -0.032 0.000 1.238 32 D CA -0.247 53.712 54.000 -0.068 0.000 0.919 32 D CB 1.778 42.546 40.800 -0.054 0.000 1.152 32 D HN 0.567 nan 8.370 nan 0.000 0.552 33 T N -0.176 114.372 114.554 -0.009 0.000 3.148 33 T HA 0.164 4.486 4.350 -0.046 0.000 0.253 33 T C 1.586 176.434 174.700 0.247 0.000 1.134 33 T CA 0.328 62.480 62.100 0.087 0.000 1.051 33 T CB 0.302 69.122 68.868 -0.081 0.000 0.959 33 T HN 0.296 nan 8.240 nan 0.000 0.525 34 G N 1.149 110.053 108.800 0.174 0.000 2.744 34 G HA2 0.324 4.256 3.960 -0.046 0.000 0.211 34 G HA3 0.324 4.256 3.960 -0.046 0.000 0.211 34 G C 0.650 175.661 174.900 0.185 0.000 1.146 34 G CA 0.284 45.524 45.100 0.233 0.000 0.787 34 G HN 0.721 nan 8.290 nan 0.000 0.534 35 S N -1.618 114.156 115.700 0.124 0.000 2.810 35 S HA 0.682 5.124 4.470 -0.046 0.000 0.315 35 S C 0.185 174.806 174.600 0.036 0.000 1.138 35 S CA -0.135 58.116 58.200 0.085 0.000 0.889 35 S CB 1.982 65.359 63.200 0.294 0.000 1.236 35 S HN -0.089 nan 8.310 nan 0.000 0.548 36 S N -0.156 115.569 115.700 0.041 0.000 2.787 36 S HA 0.353 4.795 4.470 -0.046 0.000 0.255 36 S C -0.524 174.155 174.600 0.133 0.000 1.051 36 S CA -0.438 57.791 58.200 0.048 0.000 1.124 36 S CB -0.304 62.895 63.200 -0.002 0.000 1.104 36 S HN 0.690 nan 8.310 nan 0.000 0.623 37 N N 1.383 120.203 118.700 0.200 0.000 2.438 37 N HA 0.399 5.111 4.740 -0.046 0.000 0.282 37 N C -1.245 174.484 175.510 0.365 0.000 1.037 37 N CA -0.355 52.870 53.050 0.292 0.000 0.942 37 N CB 0.875 39.583 38.487 0.368 0.000 1.136 37 N HN 0.272 nan 8.380 nan 0.000 0.481 38 F N 2.533 122.564 119.950 0.136 0.000 2.413 38 F HA 0.574 5.078 4.527 -0.038 0.000 0.359 38 F C -0.270 175.532 175.800 0.003 0.000 1.122 38 F CA -0.711 57.323 58.000 0.057 0.000 1.160 38 F CB 0.252 39.282 39.000 0.049 0.000 1.146 38 F HN 0.420 nan 8.300 nan 0.000 0.514 39 A N 6.147 128.875 122.820 -0.154 0.000 2.414 39 A HA 0.762 5.054 4.320 -0.046 0.000 0.306 39 A C -1.340 176.004 177.584 -0.400 0.000 1.054 39 A CA -0.534 51.200 52.037 -0.504 0.000 0.724 39 A CB 1.682 20.086 19.000 -0.992 0.000 1.267 39 A HN 0.831 nan 8.150 nan 0.000 0.418 40 V N -0.704 118.986 119.914 -0.374 0.000 3.078 40 V HA 0.946 5.038 4.120 -0.046 0.000 0.311 40 V C 0.388 176.498 176.094 0.027 0.000 1.138 40 V CA -0.359 61.879 62.300 -0.103 0.000 1.007 40 V CB 1.295 33.016 31.823 -0.170 0.000 1.045 40 V HN 1.621 nan 8.190 nan 0.000 0.432 41 G N 0.464 109.371 108.800 0.179 0.000 2.365 41 G HA2 0.535 4.467 3.960 -0.046 0.000 0.249 41 G HA3 0.535 4.467 3.960 -0.046 0.000 0.249 41 G C 0.573 175.543 174.900 0.116 0.000 1.288 41 G CA 0.227 45.400 45.100 0.121 0.000 0.887 41 G HN 1.722 nan 8.290 nan 0.000 0.524 42 A N 1.861 124.702 122.820 0.035 0.000 2.211 42 A HA 0.757 5.049 4.320 -0.046 0.000 0.208 42 A C 1.294 178.818 177.584 -0.100 0.000 1.250 42 A CA 1.075 53.128 52.037 0.028 0.000 0.935 42 A CB 0.226 19.197 19.000 -0.048 0.000 0.982 42 A HN 1.394 nan 8.150 nan 0.000 0.490 43 A N 0.647 123.313 122.820 -0.257 0.000 2.337 43 A HA 0.716 5.008 4.320 -0.046 0.000 0.331 43 A C -2.898 174.246 177.584 -0.735 0.000 1.137 43 A CA -1.815 49.962 52.037 -0.434 0.000 0.807 43 A CB 0.180 19.063 19.000 -0.194 0.000 1.250 43 A HN 0.091 nan 8.150 nan 0.000 0.468 44 P HA 0.136 nan 4.420 nan 0.000 0.265 44 P C -0.677 176.453 177.300 -0.283 0.000 1.187 44 P CA 0.671 63.383 63.100 -0.647 0.000 0.766 44 P CB 0.196 31.673 31.700 -0.371 0.000 0.820 45 H N 2.679 121.545 119.070 -0.340 0.000 2.954 45 H HA 0.187 4.714 4.556 -0.049 0.000 0.361 45 H C -2.086 173.071 175.328 -0.285 0.000 1.122 45 H CA -1.813 54.055 56.048 -0.300 0.000 1.217 45 H CB 2.235 31.791 29.762 -0.343 0.000 1.776 45 H HN 0.158 nan 8.280 nan 0.000 0.533 46 P HA -0.090 nan 4.420 nan 0.000 0.218 46 P C 0.901 178.093 177.300 -0.180 0.000 1.146 46 P CA 1.371 64.205 63.100 -0.443 0.000 0.813 46 P CB -0.019 31.277 31.700 -0.673 0.000 0.778 47 F N -2.180 117.730 119.950 -0.066 0.000 2.776 47 F HA 0.156 4.654 4.527 -0.049 0.000 0.300 47 F C 1.064 176.652 175.800 -0.354 0.000 1.116 47 F CA -0.562 57.365 58.000 -0.122 0.000 1.375 47 F CB 0.257 39.281 39.000 0.041 0.000 1.109 47 F HN -0.211 nan 8.300 nan 0.000 0.585 48 L N 0.507 121.625 121.223 -0.175 0.000 2.295 48 L HA 0.253 4.565 4.340 -0.046 0.000 0.285 48 L C 1.033 177.760 176.870 -0.239 0.000 1.035 48 L CA -0.585 54.064 54.840 -0.318 0.000 0.806 48 L CB 1.164 43.012 42.059 -0.353 0.000 1.214 48 L HN 0.090 nan 8.230 nan 0.000 0.426 49 H N 2.970 122.000 119.070 -0.067 0.000 2.399 49 H HA 0.131 4.656 4.556 -0.051 0.000 0.300 49 H C 0.311 175.640 175.328 0.002 0.000 1.048 49 H CA 0.611 56.640 56.048 -0.031 0.000 1.370 49 H CB 0.510 30.238 29.762 -0.058 0.000 1.428 49 H HN 0.543 nan 8.280 nan 0.000 0.534 50 R N -0.425 120.142 120.500 0.113 0.000 2.836 50 R HA 0.465 4.777 4.340 -0.046 0.000 0.269 50 R C -1.546 174.817 176.300 0.106 0.000 1.010 50 R CA -0.941 55.184 56.100 0.042 0.000 0.930 50 R CB 1.971 32.255 30.300 -0.027 0.000 1.218 50 R HN 0.056 nan 8.270 nan 0.000 0.473 51 Y N -2.135 118.150 120.300 -0.026 0.000 2.638 51 Y HA 0.450 4.989 4.550 -0.018 0.000 0.335 51 Y C -1.571 174.360 175.900 0.052 0.000 1.155 51 Y CA -1.748 56.343 58.100 -0.016 0.000 1.046 51 Y CB 0.755 39.179 38.460 -0.061 0.000 1.303 51 Y HN 0.583 nan 8.280 nan 0.000 0.460 52 Y N 2.762 123.103 120.300 0.069 0.000 2.496 52 Y HA 0.321 4.808 4.550 -0.105 0.000 0.334 52 Y C -0.586 175.311 175.900 -0.005 0.000 1.080 52 Y CA -0.782 57.302 58.100 -0.026 0.000 1.355 52 Y CB 0.822 39.245 38.460 -0.061 0.000 1.193 52 Y HN 0.711 nan 8.280 nan 0.000 0.523 53 Q N 7.071 126.747 119.800 -0.207 0.000 2.466 53 Q HA 0.289 4.601 4.340 -0.046 0.000 0.242 53 Q C 0.897 176.563 176.000 -0.557 0.000 1.046 53 Q CA -0.444 55.168 55.803 -0.318 0.000 0.841 53 Q CB 1.109 29.733 28.738 -0.190 0.000 1.193 53 Q HN 0.791 nan 8.270 nan 0.000 0.508 54 R N 1.131 121.123 120.500 -0.847 0.000 2.120 54 R HA -0.190 4.122 4.340 -0.046 0.000 0.234 54 R C 2.141 178.172 176.300 -0.447 0.000 1.123 54 R CA 1.408 56.926 56.100 -0.969 0.000 0.975 54 R CB 0.149 29.700 30.300 -1.249 0.000 0.866 54 R HN 0.616 nan 8.270 nan 0.000 0.446 55 Q N 0.821 120.456 119.800 -0.274 0.000 2.291 55 Q HA -0.137 4.175 4.340 -0.046 0.000 0.205 55 Q C 1.236 177.196 176.000 -0.067 0.000 0.970 55 Q CA 1.418 57.152 55.803 -0.116 0.000 0.876 55 Q CB 0.007 28.696 28.738 -0.083 0.000 0.935 55 Q HN 0.409 nan 8.270 nan 0.000 0.455 56 L N 1.213 122.383 121.223 -0.088 0.000 2.791 56 L HA 0.303 4.615 4.340 -0.046 0.000 0.239 56 L C 0.400 177.273 176.870 0.005 0.000 1.203 56 L CA -0.325 54.492 54.840 -0.037 0.000 1.002 56 L CB 0.651 42.681 42.059 -0.048 0.000 1.295 56 L HN -0.025 nan 8.230 nan 0.000 0.504 57 S N -0.945 114.769 115.700 0.025 0.000 2.552 57 S HA 0.224 4.666 4.470 -0.046 0.000 0.314 57 S C 1.082 175.759 174.600 0.129 0.000 1.099 57 S CA -0.371 57.891 58.200 0.103 0.000 1.070 57 S CB 1.425 64.739 63.200 0.190 0.000 0.998 57 S HN 0.309 nan 8.310 nan 0.000 0.474 58 S N 2.927 118.689 115.700 0.103 0.000 2.428 58 S HA -0.084 4.358 4.470 -0.046 0.000 0.230 58 S C 1.368 176.030 174.600 0.104 0.000 1.014 58 S CA 1.268 59.521 58.200 0.089 0.000 0.957 58 S CB -0.758 62.478 63.200 0.060 0.000 0.784 58 S HN 0.839 nan 8.310 nan 0.000 0.499 59 T N -1.783 112.847 114.554 0.127 0.000 3.163 59 T HA 0.241 4.564 4.350 -0.046 0.000 0.252 59 T C 0.068 174.865 174.700 0.163 0.000 1.056 59 T CA -0.604 61.566 62.100 0.116 0.000 0.947 59 T CB -0.720 68.208 68.868 0.099 0.000 1.016 59 T HN 0.446 nan 8.240 nan 0.000 0.554 60 Y N 2.885 123.236 120.300 0.084 0.000 2.377 60 Y HA 0.487 5.049 4.550 0.019 0.000 0.330 60 Y C 0.059 175.998 175.900 0.065 0.000 1.108 60 Y CA -1.429 56.731 58.100 0.099 0.000 1.308 60 Y CB 0.494 39.014 38.460 0.099 0.000 1.216 60 Y HN 0.021 nan 8.280 nan 0.000 0.518 61 R N 4.847 124.966 120.500 -0.636 0.000 2.480 61 R HA 0.196 4.508 4.340 -0.046 0.000 0.306 61 R C -1.317 174.465 176.300 -0.863 0.000 0.958 61 R CA -1.002 54.739 56.100 -0.598 0.000 0.861 61 R CB 1.209 31.368 30.300 -0.235 0.000 1.171 61 R HN 0.680 nan 8.270 nan 0.000 0.445 62 D N 2.875 122.866 120.400 -0.681 0.000 2.304 62 D HA 0.077 4.690 4.640 -0.046 0.000 0.250 62 D C 0.604 176.822 176.300 -0.137 0.000 1.107 62 D CA 0.002 53.803 54.000 -0.331 0.000 0.885 62 D CB 1.391 42.130 40.800 -0.101 0.000 1.192 62 D HN 0.451 nan 8.370 nan 0.000 0.436 63 L N 3.449 124.645 121.223 -0.045 0.000 2.585 63 L HA 0.163 4.475 4.340 -0.046 0.000 0.226 63 L C 1.088 177.967 176.870 0.015 0.000 1.113 63 L CA -0.118 54.718 54.840 -0.007 0.000 0.876 63 L CB 0.056 42.129 42.059 0.023 0.000 1.072 63 L HN 0.376 nan 8.230 nan 0.000 0.468 64 R N 0.594 121.110 120.500 0.027 0.000 3.525 64 R HA -0.165 4.147 4.340 -0.046 0.000 0.276 64 R C -0.444 175.881 176.300 0.042 0.000 1.116 64 R CA 0.784 56.905 56.100 0.035 0.000 0.745 64 R CB -1.952 28.360 30.300 0.020 0.000 1.185 64 R HN 0.349 nan 8.270 nan 0.000 0.454 65 K N -0.064 120.370 120.400 0.055 0.000 2.427 65 K HA 0.422 4.714 4.320 -0.046 0.000 0.252 65 K C 0.428 177.075 176.600 0.078 0.000 0.931 65 K CA -0.135 56.187 56.287 0.059 0.000 0.793 65 K CB 2.349 34.883 32.500 0.056 0.000 1.211 65 K HN 0.166 nan 8.250 nan 0.000 0.426 66 G N 0.755 109.599 108.800 0.074 0.000 2.537 66 G HA2 0.484 4.416 3.960 -0.046 0.000 0.273 66 G HA3 0.484 4.416 3.960 -0.046 0.000 0.273 66 G C -1.068 173.899 174.900 0.111 0.000 1.189 66 G CA -0.337 44.818 45.100 0.093 0.000 0.881 66 G HN 0.324 nan 8.290 nan 0.000 0.535 67 V N 0.637 120.643 119.914 0.153 0.000 3.012 67 V HA 0.705 4.797 4.120 -0.046 0.000 0.307 67 V C -2.060 174.141 176.094 0.178 0.000 1.166 67 V CA -0.914 61.486 62.300 0.165 0.000 0.974 67 V CB 2.069 34.023 31.823 0.218 0.000 1.040 67 V HN 0.867 nan 8.190 nan 0.000 0.428 68 Y N 4.841 125.063 120.300 -0.130 0.000 2.386 68 Y HA 0.781 5.303 4.550 -0.047 0.000 0.334 68 Y C -1.444 174.110 175.900 -0.577 0.000 1.002 68 Y CA -0.663 57.250 58.100 -0.312 0.000 1.068 68 Y CB 2.197 40.541 38.460 -0.194 0.000 1.203 68 Y HN 0.443 nan 8.280 nan 0.000 0.443 69 V N 8.784 127.686 119.914 -1.687 0.000 2.409 69 V HA 0.461 4.554 4.120 -0.046 0.000 0.290 69 V C -2.559 172.448 176.094 -1.810 0.000 1.017 69 V CA -1.665 59.609 62.300 -1.710 0.000 0.841 69 V CB 1.818 32.527 31.823 -1.858 0.000 1.003 69 V HN 0.658 nan 8.190 nan 0.000 0.426 70 P HA 0.445 nan 4.420 nan 0.000 0.300 70 P C -1.246 175.698 177.300 -0.593 0.000 1.356 70 P CA -0.390 62.215 63.100 -0.824 0.000 0.823 70 P CB 0.662 32.110 31.700 -0.420 0.000 0.934 71 Y N 0.431 120.594 120.300 -0.229 0.000 2.340 71 Y HA 0.195 4.715 4.550 -0.050 0.000 0.327 71 Y C 2.452 178.331 175.900 -0.034 0.000 1.321 71 Y CA -0.158 57.891 58.100 -0.085 0.000 1.433 71 Y CB -0.399 38.061 38.460 -0.000 0.000 1.373 71 Y HN 0.223 nan 8.280 nan 0.000 0.538 72 T N -0.637 114.025 114.554 0.180 0.000 2.720 72 T HA -0.210 4.112 4.350 -0.046 0.000 0.268 72 T C 0.400 175.158 174.700 0.097 0.000 1.037 72 T CA 1.427 63.583 62.100 0.094 0.000 1.144 72 T CB -0.183 68.723 68.868 0.063 0.000 0.864 72 T HN 0.451 nan 8.240 nan 0.000 0.444 73 Q N -0.229 119.652 119.800 0.135 0.000 2.309 73 Q HA 0.492 4.804 4.340 -0.046 0.000 0.270 73 Q C -0.468 175.657 176.000 0.209 0.000 1.023 73 Q CA -0.309 55.573 55.803 0.133 0.000 0.758 73 Q CB 1.669 30.463 28.738 0.094 0.000 1.247 73 Q HN 0.521 nan 8.270 nan 0.000 0.455 74 G N 2.710 111.639 108.800 0.214 0.000 2.675 74 G HA2 -0.120 3.812 3.960 -0.046 0.000 0.686 74 G HA3 -0.120 3.812 3.960 -0.046 0.000 0.686 74 G C -1.437 173.624 174.900 0.268 0.000 1.215 74 G CA -0.378 44.901 45.100 0.297 0.000 0.777 74 G HN 0.645 nan 8.290 nan 0.000 0.638 75 K N -0.287 120.206 120.400 0.155 0.000 2.568 75 K HA 0.768 5.060 4.320 -0.046 0.000 0.273 75 K C -0.625 175.895 176.600 -0.134 0.000 0.951 75 K CA -1.157 55.022 56.287 -0.180 0.000 0.854 75 K CB 1.981 34.351 32.500 -0.216 0.000 1.424 75 K HN 1.447 nan 8.250 nan 0.000 0.427 76 W N 0.928 122.021 121.300 -0.345 0.000 3.083 76 W HA 0.519 5.163 4.660 -0.027 0.000 0.333 76 W C -1.328 175.112 176.519 -0.132 0.000 1.217 76 W CA -0.725 56.471 57.345 -0.247 0.000 1.170 76 W CB 1.140 30.341 29.460 -0.432 0.000 1.437 76 W HN 0.870 nan 8.180 nan 0.000 0.557 77 E N 1.446 121.885 120.200 0.399 0.000 2.256 77 E HA 0.830 5.152 4.350 -0.046 0.000 0.267 77 E C -0.559 176.274 176.600 0.389 0.000 0.892 77 E CA -0.805 55.826 56.400 0.385 0.000 0.775 77 E CB 2.580 32.444 29.700 0.274 0.000 1.207 77 E HN 0.730 nan 8.360 nan 0.000 0.420 78 G N 1.375 110.386 108.800 0.353 0.000 2.606 78 G HA2 0.352 4.284 3.960 -0.046 0.000 0.300 78 G HA3 0.352 4.284 3.960 -0.046 0.000 0.300 78 G C -1.512 173.491 174.900 0.171 0.000 1.360 78 G CA -0.841 44.389 45.100 0.218 0.000 0.783 78 G HN 0.520 nan 8.290 nan 0.000 0.484 79 E N -0.245 120.028 120.200 0.120 0.000 2.166 79 E HA 0.505 4.827 4.350 -0.046 0.000 0.275 79 E C -0.364 176.318 176.600 0.137 0.000 0.941 79 E CA -0.455 56.017 56.400 0.120 0.000 0.784 79 E CB 2.366 32.128 29.700 0.104 0.000 1.115 79 E HN 0.284 nan 8.360 nan 0.000 0.399 80 L N 2.074 123.381 121.223 0.140 0.000 2.395 80 L HA 0.647 4.959 4.340 -0.046 0.000 0.269 80 L C 0.679 177.647 176.870 0.163 0.000 1.133 80 L CA -0.007 54.919 54.840 0.142 0.000 0.812 80 L CB 0.964 43.095 42.059 0.119 0.000 1.125 80 L HN 0.673 nan 8.230 nan 0.000 0.452 81 G N 0.132 109.041 108.800 0.182 0.000 2.550 81 G HA2 0.595 4.527 3.960 -0.046 0.000 0.293 81 G HA3 0.595 4.527 3.960 -0.046 0.000 0.293 81 G C -1.419 173.574 174.900 0.155 0.000 1.402 81 G CA -0.373 44.829 45.100 0.169 0.000 0.784 81 G HN 0.513 nan 8.290 nan 0.000 0.482 82 T N -1.268 113.335 114.554 0.081 0.000 2.893 82 T HA 0.767 5.089 4.350 -0.046 0.000 0.293 82 T C -1.471 173.331 174.700 0.169 0.000 1.027 82 T CA -0.751 61.419 62.100 0.117 0.000 0.988 82 T CB 2.859 71.759 68.868 0.054 0.000 1.043 82 T HN 0.536 nan 8.240 nan 0.000 0.461 83 D N 0.627 121.147 120.400 0.200 0.000 2.643 83 D HA 0.378 4.991 4.640 -0.046 0.000 0.283 83 D C -0.790 175.603 176.300 0.155 0.000 1.242 83 D CA -0.740 53.384 54.000 0.207 0.000 0.863 83 D CB 2.158 43.130 40.800 0.287 0.000 1.382 83 D HN 0.578 nan 8.370 nan 0.000 0.444 84 L N 1.244 122.545 121.223 0.130 0.000 2.360 84 L HA 0.380 4.692 4.340 -0.046 0.000 0.276 84 L C -0.251 176.687 176.870 0.115 0.000 1.121 84 L CA -0.483 54.420 54.840 0.106 0.000 0.845 84 L CB 0.938 43.044 42.059 0.080 0.000 1.143 84 L HN 0.054 nan 8.230 nan 0.000 0.452 85 V N 2.316 122.318 119.914 0.148 0.000 2.604 85 V HA 0.528 4.620 4.120 -0.046 0.000 0.305 85 V C -0.099 176.083 176.094 0.148 0.000 1.043 85 V CA -0.452 61.953 62.300 0.174 0.000 0.888 85 V CB 1.869 33.881 31.823 0.315 0.000 0.995 85 V HN 0.773 nan 8.190 nan 0.000 0.429 86 S N 3.517 119.270 115.700 0.088 0.000 2.549 86 S HA 0.749 5.192 4.470 -0.046 0.000 0.280 86 S C -0.785 173.835 174.600 0.033 0.000 1.109 86 S CA -0.469 57.771 58.200 0.067 0.000 0.905 86 S CB 1.750 64.972 63.200 0.037 0.000 1.081 86 S HN 0.567 nan 8.310 nan 0.000 0.477 87 I N 3.828 124.423 120.570 0.041 0.000 2.330 87 I HA 0.317 4.459 4.170 -0.046 0.000 0.286 87 I C -1.853 174.269 176.117 0.009 0.000 1.025 87 I CA -2.027 59.286 61.300 0.022 0.000 1.197 87 I CB 1.489 39.512 38.000 0.039 0.000 1.358 87 I HN 0.415 nan 8.210 nan 0.000 0.467 88 P HA -0.174 nan 4.420 nan 0.000 0.215 88 P C 0.661 177.818 177.300 -0.240 0.000 1.157 88 P CA 1.517 64.529 63.100 -0.146 0.000 0.868 88 P CB 0.082 31.669 31.700 -0.188 0.000 0.788 89 H N -1.103 117.988 119.070 0.036 0.000 2.655 89 H HA 0.434 4.962 4.556 -0.047 0.000 0.309 89 H C 1.065 176.419 175.328 0.044 0.000 1.180 89 H CA 0.126 56.197 56.048 0.039 0.000 1.087 89 H CB -0.196 29.590 29.762 0.040 0.000 1.494 89 H HN 0.135 nan 8.280 nan 0.000 0.515 90 G N 1.128 109.986 108.800 0.098 0.000 3.252 90 G HA2 0.297 4.229 3.960 -0.046 0.000 0.181 90 G HA3 0.297 4.229 3.960 -0.046 0.000 0.181 90 G C -2.506 172.437 174.900 0.071 0.000 1.187 90 G CA -1.080 44.076 45.100 0.094 0.000 0.886 90 G HN -0.030 nan 8.290 nan 0.000 0.615 91 P HA 0.194 nan 4.420 nan 0.000 0.274 91 P C -0.882 176.435 177.300 0.028 0.000 1.231 91 P CA -0.452 62.676 63.100 0.046 0.000 0.790 91 P CB 0.746 32.467 31.700 0.034 0.000 0.951 92 N N 1.277 119.990 118.700 0.022 0.000 3.178 92 N HA 0.201 4.913 4.740 -0.046 0.000 0.300 92 N C -0.080 175.435 175.510 0.009 0.000 1.242 92 N CA 0.066 53.123 53.050 0.012 0.000 1.192 92 N CB -0.497 37.997 38.487 0.012 0.000 1.463 92 N HN 0.238 nan 8.380 nan 0.000 0.539 93 V N -2.366 117.551 119.914 0.005 0.000 3.159 93 V HA 0.703 4.795 4.120 -0.046 0.000 0.308 93 V C -0.109 175.986 176.094 0.002 0.000 1.190 93 V CA -0.839 61.458 62.300 -0.006 0.000 1.037 93 V CB 2.164 33.968 31.823 -0.031 0.000 1.060 93 V HN 0.086 nan 8.190 nan 0.000 0.437 94 T N 1.989 116.540 114.554 -0.004 0.000 2.848 94 T HA 0.778 5.101 4.350 -0.046 0.000 0.285 94 T C -0.479 174.217 174.700 -0.008 0.000 0.995 94 T CA -0.444 61.663 62.100 0.013 0.000 0.970 94 T CB 1.505 70.385 68.868 0.020 0.000 0.976 94 T HN 1.517 nan 8.240 nan 0.000 0.441 95 V N 0.973 120.891 119.914 0.007 0.000 2.962 95 V HA 0.723 4.815 4.120 -0.046 0.000 0.313 95 V C -0.372 175.738 176.094 0.026 0.000 1.099 95 V CA -1.553 60.727 62.300 -0.033 0.000 0.971 95 V CB 1.941 33.673 31.823 -0.152 0.000 1.028 95 V HN 0.833 nan 8.190 nan 0.000 0.430 96 R N 2.062 122.567 120.500 0.009 0.000 2.216 96 R HA 0.757 5.069 4.340 -0.046 0.000 0.332 96 R C -0.219 176.116 176.300 0.057 0.000 1.056 96 R CA 0.476 56.604 56.100 0.047 0.000 0.901 96 R CB 0.714 31.030 30.300 0.028 0.000 1.039 96 R HN 1.245 nan 8.270 nan 0.000 0.456 97 A N 4.142 127.047 122.820 0.143 0.000 2.469 97 A HA 0.419 4.711 4.320 -0.046 0.000 0.299 97 A C -1.082 176.646 177.584 0.240 0.000 1.098 97 A CA -1.061 51.097 52.037 0.202 0.000 0.737 97 A CB 1.331 20.554 19.000 0.373 0.000 1.312 97 A HN 0.771 nan 8.150 nan 0.000 0.414 98 N N 0.447 119.287 118.700 0.232 0.000 2.483 98 N HA 0.315 5.027 4.740 -0.046 0.000 0.264 98 N C -1.066 174.593 175.510 0.247 0.000 1.197 98 N CA 0.694 53.870 53.050 0.210 0.000 0.927 98 N CB 0.659 39.252 38.487 0.176 0.000 1.065 98 N HN 0.493 nan 8.380 nan 0.000 0.461 99 I N 1.333 121.990 120.570 0.146 0.000 2.439 99 I HA 0.268 4.410 4.170 -0.046 0.000 0.285 99 I C -0.076 176.043 176.117 0.003 0.000 1.021 99 I CA -0.743 60.536 61.300 -0.035 0.000 1.091 99 I CB 1.736 39.661 38.000 -0.126 0.000 1.242 99 I HN 0.399 nan 8.210 nan 0.000 0.439 100 A N 5.374 128.142 122.820 -0.086 0.000 2.310 100 A HA 0.742 5.034 4.320 -0.046 0.000 0.300 100 A C 0.357 177.827 177.584 -0.190 0.000 1.269 100 A CA -0.384 51.609 52.037 -0.074 0.000 0.909 100 A CB 0.208 19.174 19.000 -0.058 0.000 1.144 100 A HN 0.781 nan 8.150 nan 0.000 0.540 101 A N 4.012 126.805 122.820 -0.045 0.000 2.343 101 A HA 0.525 4.818 4.320 -0.046 0.000 0.305 101 A C 0.093 177.634 177.584 -0.072 0.000 1.308 101 A CA -0.354 51.662 52.037 -0.035 0.000 0.949 101 A CB -0.459 18.542 19.000 0.001 0.000 1.148 101 A HN 0.771 nan 8.150 nan 0.000 0.545 102 I N 3.613 124.099 120.570 -0.141 0.000 2.505 102 I HA 0.018 4.160 4.170 -0.046 0.000 0.287 102 I C 1.662 177.795 176.117 0.027 0.000 1.104 102 I CA 0.352 61.598 61.300 -0.090 0.000 1.387 102 I CB 0.861 38.768 38.000 -0.155 0.000 1.404 102 I HN 0.856 nan 8.210 nan 0.000 0.528 103 T N 1.274 115.868 114.554 0.067 0.000 3.033 103 T HA 0.173 4.495 4.350 -0.046 0.000 0.248 103 T C 0.568 175.323 174.700 0.092 0.000 1.040 103 T CA 0.040 62.173 62.100 0.057 0.000 1.133 103 T CB 0.267 69.165 68.868 0.051 0.000 0.895 103 T HN 0.551 nan 8.240 nan 0.000 0.465 104 E N 0.824 121.110 120.200 0.142 0.000 2.290 104 E HA 0.536 4.858 4.350 -0.046 0.000 0.274 104 E C -1.383 175.346 176.600 0.215 0.000 0.889 104 E CA -0.611 55.887 56.400 0.164 0.000 0.760 104 E CB 2.063 31.841 29.700 0.130 0.000 1.206 104 E HN 0.441 nan 8.360 nan 0.000 0.419 105 S N 2.296 118.136 115.700 0.233 0.000 2.661 105 S HA 0.697 5.139 4.470 -0.046 0.000 0.285 105 S C -1.252 173.495 174.600 0.245 0.000 1.138 105 S CA -0.949 57.397 58.200 0.243 0.000 0.855 105 S CB 2.102 65.446 63.200 0.240 0.000 1.136 105 S HN 0.480 nan 8.310 nan 0.000 0.484 106 D N -0.333 120.211 120.400 0.241 0.000 2.970 106 D HA 0.387 4.999 4.640 -0.046 0.000 0.230 106 D C -0.937 175.517 176.300 0.258 0.000 1.276 106 D CA -0.476 53.663 54.000 0.232 0.000 0.910 106 D CB 0.896 41.801 40.800 0.175 0.000 1.590 106 D HN 0.707 nan 8.370 nan 0.000 0.551 107 K N 2.060 122.624 120.400 0.273 0.000 3.020 107 K HA -0.261 4.031 4.320 -0.046 0.000 0.266 107 K C 0.064 176.835 176.600 0.285 0.000 1.067 107 K CA 0.692 57.132 56.287 0.255 0.000 0.780 107 K CB -1.210 31.406 32.500 0.193 0.000 1.220 107 K HN 0.467 nan 8.250 nan 0.000 0.483 108 F N 0.241 120.259 119.950 0.114 0.000 2.387 108 F HA 0.247 4.742 4.527 -0.053 0.000 0.278 108 F C 0.673 176.477 175.800 0.008 0.000 1.010 108 F CA 0.069 58.083 58.000 0.022 0.000 1.236 108 F CB 0.265 39.203 39.000 -0.104 0.000 1.137 108 F HN -0.067 nan 8.300 nan 0.000 0.604 109 F N 2.179 122.117 119.950 -0.020 0.000 2.484 109 F HA 0.296 4.796 4.527 -0.045 0.000 0.360 109 F C 0.009 175.665 175.800 -0.240 0.000 1.101 109 F CA -0.305 57.475 58.000 -0.368 0.000 1.251 109 F CB 0.276 39.118 39.000 -0.262 0.000 1.132 109 F HN -0.232 nan 8.300 nan 0.000 0.570 110 I N 2.367 122.724 120.570 -0.355 0.000 2.460 110 I HA 0.187 4.330 4.170 -0.046 0.000 0.298 110 I C 0.098 175.819 176.117 -0.660 0.000 0.989 110 I CA -1.040 60.002 61.300 -0.430 0.000 1.173 110 I CB 0.977 38.832 38.000 -0.242 0.000 1.338 110 I HN 0.479 nan 8.210 nan 0.000 0.456 111 N N 4.111 122.222 118.700 -0.981 0.000 2.414 111 N HA 0.019 4.732 4.740 -0.046 0.000 0.268 111 N C 0.875 176.157 175.510 -0.380 0.000 1.286 111 N CA 1.265 53.808 53.050 -0.846 0.000 0.896 111 N CB 0.571 38.599 38.487 -0.765 0.000 1.093 111 N HN 0.927 nan 8.380 nan 0.000 0.480 112 G N 2.540 111.180 108.800 -0.267 0.000 2.273 112 G HA2 -0.313 3.619 3.960 -0.046 0.000 0.280 112 G HA3 -0.313 3.619 3.960 -0.046 0.000 0.280 112 G C 1.006 175.832 174.900 -0.124 0.000 1.047 112 G CA 0.885 45.916 45.100 -0.114 0.000 0.869 112 G HN 0.780 nan 8.290 nan 0.000 0.502 113 S N -0.684 114.860 115.700 -0.259 0.000 2.436 113 S HA 0.004 4.446 4.470 -0.046 0.000 0.228 113 S C 1.570 176.084 174.600 -0.143 0.000 1.014 113 S CA 1.260 59.316 58.200 -0.241 0.000 0.950 113 S CB -0.103 62.739 63.200 -0.597 0.000 0.784 113 S HN 1.524 nan 8.310 nan 0.000 0.504 114 N N 0.177 118.747 118.700 -0.218 0.000 2.965 114 N HA -0.117 4.596 4.740 -0.046 0.000 0.232 114 N C -0.337 174.920 175.510 -0.421 0.000 0.913 114 N CA 1.580 54.505 53.050 -0.207 0.000 0.981 114 N CB -1.827 36.595 38.487 -0.109 0.000 1.077 114 N HN 0.882 nan 8.380 nan 0.000 0.589 115 W N 0.089 121.170 121.300 -0.365 0.000 2.516 115 W HA 0.702 5.330 4.660 -0.055 0.000 0.343 115 W C 0.269 176.735 176.519 -0.089 0.000 1.094 115 W CA -0.454 56.706 57.345 -0.308 0.000 1.250 115 W CB 0.497 29.853 29.460 -0.173 0.000 1.308 115 W HN -0.076 nan 8.180 nan 0.000 0.588 116 E N 1.320 121.707 120.200 0.312 0.000 2.572 116 E HA 0.302 4.624 4.350 -0.046 0.000 0.220 116 E C 0.588 177.490 176.600 0.505 0.000 0.945 116 E CA 0.088 56.616 56.400 0.214 0.000 1.070 116 E CB 1.460 31.194 29.700 0.056 0.000 1.090 116 E HN 0.622 nan 8.360 nan 0.000 0.506 117 G N 0.062 109.224 108.800 0.604 0.000 2.687 117 G HA2 0.656 4.588 3.960 -0.046 0.000 0.291 117 G HA3 0.656 4.588 3.960 -0.046 0.000 0.291 117 G C -1.703 173.392 174.900 0.324 0.000 1.420 117 G CA -0.713 44.661 45.100 0.456 0.000 0.796 117 G HN 0.053 nan 8.290 nan 0.000 0.485 118 I N -0.200 120.522 120.570 0.253 0.000 2.533 118 I HA 0.603 4.745 4.170 -0.046 0.000 0.290 118 I C -1.490 174.773 176.117 0.243 0.000 1.056 118 I CA -1.143 60.245 61.300 0.148 0.000 1.057 118 I CB 2.020 40.173 38.000 0.255 0.000 1.240 118 I HN 0.389 nan 8.210 nan 0.000 0.423 119 L N 8.159 129.432 121.223 0.084 0.000 2.297 119 L HA 0.601 4.913 4.340 -0.046 0.000 0.277 119 L C 0.184 177.045 176.870 -0.015 0.000 1.040 119 L CA -0.080 54.754 54.840 -0.011 0.000 0.867 119 L CB 0.812 42.703 42.059 -0.281 0.000 1.244 119 L HN 0.647 nan 8.230 nan 0.000 0.433 120 G N 5.134 113.992 108.800 0.097 0.000 2.367 120 G HA2 0.309 4.242 3.960 -0.046 0.000 0.280 120 G HA3 0.309 4.242 3.960 -0.046 0.000 0.280 120 G C 0.549 175.459 174.900 0.017 0.000 1.175 120 G CA -0.339 44.812 45.100 0.084 0.000 1.001 120 G HN 0.738 nan 8.290 nan 0.000 0.437 121 L N 1.975 123.168 121.223 -0.049 0.000 2.607 121 L HA 0.234 4.547 4.340 -0.046 0.000 0.228 121 L C 1.965 178.824 176.870 -0.020 0.000 1.123 121 L CA -0.114 54.654 54.840 -0.121 0.000 0.890 121 L CB -0.092 41.715 42.059 -0.420 0.000 1.103 121 L HN 0.586 nan 8.230 nan 0.000 0.468 122 A N -0.855 121.932 122.820 -0.055 0.000 2.260 122 A HA 0.354 4.646 4.320 -0.046 0.000 0.278 122 A C -0.617 176.764 177.584 -0.338 0.000 1.269 122 A CA -0.140 51.690 52.037 -0.344 0.000 0.824 122 A CB 0.015 18.864 19.000 -0.252 0.000 1.238 122 A HN 0.086 nan 8.150 nan 0.000 0.507 123 Y N -1.626 118.551 120.300 -0.204 0.000 2.326 123 Y HA 0.407 4.930 4.550 -0.045 0.000 0.324 123 Y C 1.702 177.589 175.900 -0.022 0.000 1.291 123 Y CA 0.315 58.374 58.100 -0.068 0.000 1.348 123 Y CB 0.807 39.239 38.460 -0.046 0.000 1.294 123 Y HN 0.684 nan 8.280 nan 0.000 0.525 124 A N 0.844 123.783 122.820 0.198 0.000 1.948 124 A HA -0.296 3.996 4.320 -0.046 0.000 0.220 124 A C 2.019 179.662 177.584 0.098 0.000 1.177 124 A CA 2.117 54.227 52.037 0.122 0.000 0.636 124 A CB -0.866 18.202 19.000 0.114 0.000 0.815 124 A HN 0.953 nan 8.150 nan 0.000 0.449 125 E N 0.411 120.685 120.200 0.124 0.000 2.147 125 E HA -0.219 4.103 4.350 -0.046 0.000 0.199 125 E C 1.471 178.129 176.600 0.098 0.000 1.005 125 E CA 1.934 58.401 56.400 0.112 0.000 0.810 125 E CB -0.435 29.354 29.700 0.148 0.000 0.736 125 E HN 0.823 nan 8.360 nan 0.000 0.460 126 I N -2.230 118.369 120.570 0.049 0.000 3.861 126 I HA 0.422 4.564 4.170 -0.046 0.000 0.329 126 I C 0.569 176.643 176.117 -0.071 0.000 1.321 126 I CA -0.406 60.861 61.300 -0.055 0.000 1.126 126 I CB 0.297 38.097 38.000 -0.334 0.000 1.018 126 I HN 0.017 nan 8.210 nan 0.000 0.407 127 A N 1.864 124.676 122.820 -0.013 0.000 2.386 127 A HA 0.595 4.887 4.320 -0.046 0.000 0.248 127 A C 0.156 177.737 177.584 -0.005 0.000 1.082 127 A CA -0.324 51.716 52.037 0.004 0.000 0.789 127 A CB 0.396 19.425 19.000 0.049 0.000 1.025 127 A HN 0.323 nan 8.150 nan 0.000 0.490 128 R N 1.483 121.974 120.500 -0.016 0.000 2.532 128 R HA 0.390 4.702 4.340 -0.046 0.000 0.295 128 R C -2.318 174.001 176.300 0.032 0.000 0.968 128 R CA -2.164 53.922 56.100 -0.024 0.000 0.916 128 R CB 0.896 31.124 30.300 -0.120 0.000 1.124 128 R HN 0.433 nan 8.270 nan 0.000 0.463 129 P HA -0.026 nan 4.420 nan 0.000 0.227 129 P C -0.558 176.756 177.300 0.023 0.000 1.161 129 P CA 0.940 64.055 63.100 0.026 0.000 0.788 129 P CB 0.394 32.117 31.700 0.038 0.000 0.822 130 D N -2.622 117.796 120.400 0.031 0.000 2.759 130 D HA 0.053 4.666 4.640 -0.046 0.000 0.321 130 D C 0.037 176.360 176.300 0.039 0.000 1.267 130 D CA -0.636 53.383 54.000 0.031 0.000 0.933 130 D CB -0.369 40.448 40.800 0.029 0.000 1.431 130 D HN -0.223 nan 8.370 nan 0.000 0.504 131 D N -0.823 119.601 120.400 0.040 0.000 2.371 131 D HA -0.128 4.484 4.640 -0.046 0.000 0.221 131 D C 1.329 177.659 176.300 0.049 0.000 0.986 131 D CA 1.050 55.079 54.000 0.048 0.000 0.899 131 D CB -0.391 40.438 40.800 0.047 0.000 0.902 131 D HN 0.286 nan 8.370 nan 0.000 0.530 132 S N -0.297 115.428 115.700 0.043 0.000 2.515 132 S HA -0.061 4.381 4.470 -0.046 0.000 0.231 132 S C 0.925 175.555 174.600 0.048 0.000 0.987 132 S CA -0.486 57.738 58.200 0.041 0.000 0.936 132 S CB -0.602 62.618 63.200 0.033 0.000 0.766 132 S HN 0.241 nan 8.310 nan 0.000 0.528 133 L N 2.826 124.084 121.223 0.058 0.000 2.312 133 L HA 0.396 4.708 4.340 -0.046 0.000 0.287 133 L C 0.103 177.022 176.870 0.082 0.000 1.091 133 L CA -0.189 54.694 54.840 0.072 0.000 0.846 133 L CB 0.447 42.556 42.059 0.083 0.000 1.219 133 L HN 0.215 nan 8.230 nan 0.000 0.439 134 E N 6.471 126.717 120.200 0.076 0.000 2.417 134 E HA 0.088 4.411 4.350 -0.046 0.000 0.261 134 E C -2.139 174.524 176.600 0.104 0.000 1.000 134 E CA -1.453 54.993 56.400 0.076 0.000 0.919 134 E CB 0.592 30.323 29.700 0.051 0.000 0.955 134 E HN 0.433 nan 8.360 nan 0.000 0.455 135 P HA -0.030 nan 4.420 nan 0.000 0.272 135 P C -0.015 177.373 177.300 0.147 0.000 1.240 135 P CA -0.207 62.980 63.100 0.146 0.000 0.791 135 P CB 0.409 32.177 31.700 0.114 0.000 0.978 136 F N 0.932 120.904 119.950 0.037 0.000 2.069 136 F HA -0.203 4.296 4.527 -0.046 0.000 0.298 136 F C 2.039 177.818 175.800 -0.035 0.000 1.113 136 F CA 1.480 59.456 58.000 -0.041 0.000 1.214 136 F CB -0.794 38.070 39.000 -0.227 0.000 0.978 136 F HN 0.171 nan 8.300 nan 0.000 0.474 137 F N 1.419 121.275 119.950 -0.157 0.000 2.216 137 F HA -0.172 4.326 4.527 -0.048 0.000 0.300 137 F C 1.947 177.620 175.800 -0.210 0.000 1.085 137 F CA 2.137 59.993 58.000 -0.240 0.000 1.326 137 F CB -0.648 38.298 39.000 -0.090 0.000 1.027 137 F HN 0.042 nan 8.300 nan 0.000 0.497 138 D N -1.064 119.346 120.400 0.017 0.000 2.117 138 D HA -0.165 4.447 4.640 -0.046 0.000 0.197 138 D C 2.359 178.578 176.300 -0.134 0.000 0.987 138 D CA 1.629 55.626 54.000 -0.005 0.000 0.829 138 D CB -0.168 40.666 40.800 0.058 0.000 0.961 138 D HN 0.150 nan 8.370 nan 0.000 0.460 139 S N 0.224 115.802 115.700 -0.205 0.000 2.368 139 S HA -0.115 4.327 4.470 -0.046 0.000 0.224 139 S C 1.811 176.187 174.600 -0.374 0.000 1.029 139 S CA 0.351 58.405 58.200 -0.243 0.000 0.988 139 S CB -0.273 62.798 63.200 -0.215 0.000 0.838 139 S HN 0.188 nan 8.310 nan 0.000 0.462 140 L N 1.881 122.724 121.223 -0.632 0.000 2.042 140 L HA -0.055 4.258 4.340 -0.046 0.000 0.210 140 L C 2.159 178.736 176.870 -0.489 0.000 1.076 140 L CA 1.609 56.038 54.840 -0.684 0.000 0.749 140 L CB -0.559 40.882 42.059 -1.030 0.000 0.893 140 L HN 0.124 nan 8.230 nan 0.000 0.432 141 V N -0.507 119.127 119.914 -0.467 0.000 2.379 141 V HA -0.240 3.853 4.120 -0.046 0.000 0.245 141 V C 2.632 178.617 176.094 -0.181 0.000 1.044 141 V CA 1.845 63.975 62.300 -0.284 0.000 1.036 141 V CB -0.600 31.123 31.823 -0.167 0.000 0.664 141 V HN 0.426 nan 8.190 nan 0.000 0.453 142 K N -0.406 119.897 120.400 -0.161 0.000 2.097 142 K HA -0.196 4.096 4.320 -0.046 0.000 0.206 142 K C 2.218 178.732 176.600 -0.144 0.000 1.049 142 K CA 1.603 57.821 56.287 -0.116 0.000 0.933 142 K CB -0.060 32.389 32.500 -0.086 0.000 0.717 142 K HN 0.520 nan 8.250 nan 0.000 0.442 143 Q N -0.446 119.248 119.800 -0.176 0.000 2.354 143 Q HA -0.023 4.289 4.340 -0.046 0.000 0.203 143 Q C 0.842 176.716 176.000 -0.211 0.000 0.933 143 Q CA 0.818 56.519 55.803 -0.170 0.000 0.901 143 Q CB 0.744 29.391 28.738 -0.151 0.000 1.007 143 Q HN 0.327 nan 8.270 nan 0.000 0.495 144 T N -3.886 110.524 114.554 -0.239 0.000 2.762 144 T HA 0.264 4.587 4.350 -0.046 0.000 0.272 144 T C 0.064 174.579 174.700 -0.308 0.000 0.982 144 T CA -0.697 61.248 62.100 -0.258 0.000 1.013 144 T CB 0.797 69.566 68.868 -0.165 0.000 1.309 144 T HN 0.066 nan 8.240 nan 0.000 0.572 145 H N -1.255 117.783 119.070 -0.054 0.000 2.520 145 H HA 0.476 5.004 4.556 -0.046 0.000 0.284 145 H C 0.048 175.357 175.328 -0.031 0.000 1.037 145 H CA -0.399 55.628 56.048 -0.034 0.000 1.168 145 H CB 0.285 30.036 29.762 -0.018 0.000 1.497 145 H HN 0.212 nan 8.280 nan 0.000 0.547 146 V N 3.607 123.531 119.914 0.017 0.000 2.493 146 V HA 0.013 4.105 4.120 -0.046 0.000 0.292 146 V C -1.802 174.301 176.094 0.014 0.000 1.016 146 V CA -1.373 60.925 62.300 -0.003 0.000 1.097 146 V CB 0.471 32.236 31.823 -0.096 0.000 0.947 146 V HN 0.207 nan 8.190 nan 0.000 0.479 147 P HA 0.022 nan 4.420 nan 0.000 0.267 147 P C -0.029 177.376 177.300 0.175 0.000 1.200 147 P CA -0.186 62.979 63.100 0.109 0.000 0.772 147 P CB 0.293 32.062 31.700 0.116 0.000 0.855 148 N N 2.725 121.541 118.700 0.193 0.000 2.971 148 N HA 0.186 4.898 4.740 -0.046 0.000 0.294 148 N C -1.039 174.679 175.510 0.347 0.000 1.210 148 N CA 0.406 53.649 53.050 0.322 0.000 1.157 148 N CB -1.211 37.420 38.487 0.240 0.000 1.450 148 N HN 0.322 nan 8.380 nan 0.000 0.527 149 L N 2.272 123.761 121.223 0.443 0.000 2.643 149 L HA 0.494 4.807 4.340 -0.046 0.000 0.257 149 L C -1.712 175.370 176.870 0.353 0.000 0.922 149 L CA -0.900 54.084 54.840 0.241 0.000 0.909 149 L CB 0.985 43.129 42.059 0.141 0.000 1.424 149 L HN 0.191 nan 8.230 nan 0.000 0.422 150 F N 1.798 121.741 119.950 -0.013 0.000 2.626 150 F HA 0.927 5.429 4.527 -0.042 0.000 0.311 150 F C -1.074 174.707 175.800 -0.032 0.000 1.088 150 F CA -0.579 57.407 58.000 -0.024 0.000 0.949 150 F CB 1.994 40.882 39.000 -0.186 0.000 1.322 150 F HN 0.385 nan 8.300 nan 0.000 0.461 151 S N 2.039 117.804 115.700 0.109 0.000 2.540 151 S HA 0.813 5.256 4.470 -0.046 0.000 0.275 151 S C -1.601 173.072 174.600 0.122 0.000 1.123 151 S CA -0.816 57.328 58.200 -0.093 0.000 0.907 151 S CB 1.695 64.681 63.200 -0.358 0.000 1.081 151 S HN 0.870 nan 8.310 nan 0.000 0.476 152 L N 2.240 123.500 121.223 0.061 0.000 2.333 152 L HA 0.568 4.881 4.340 -0.046 0.000 0.280 152 L C -0.116 176.851 176.870 0.162 0.000 1.004 152 L CA -0.394 54.524 54.840 0.131 0.000 0.820 152 L CB 1.898 44.034 42.059 0.128 0.000 1.247 152 L HN 0.748 nan 8.230 nan 0.000 0.416 153 Q N 5.010 124.924 119.800 0.191 0.000 2.456 153 Q HA 0.439 4.751 4.340 -0.046 0.000 0.252 153 Q C -1.515 174.459 176.000 -0.043 0.000 1.042 153 Q CA -0.535 55.363 55.803 0.158 0.000 0.766 153 Q CB 1.021 29.837 28.738 0.129 0.000 1.196 153 Q HN 0.613 nan 8.270 nan 0.000 0.504 154 L N 3.268 124.406 121.223 -0.142 0.000 2.265 154 L HA 0.485 4.798 4.340 -0.046 0.000 0.288 154 L C -0.389 176.413 176.870 -0.113 0.000 1.058 154 L CA -0.755 53.856 54.840 -0.381 0.000 0.809 154 L CB 0.977 42.625 42.059 -0.685 0.000 1.179 154 L HN 0.578 nan 8.230 nan 0.000 0.429 155 c N 2.190 120.795 118.600 0.009 0.000 2.391 155 c HA 0.722 5.264 4.570 -0.046 0.000 0.339 155 c C 1.289 175.472 174.090 0.155 0.000 1.205 155 c CA -0.610 55.764 56.329 0.075 0.000 1.937 155 c CB 1.015 43.554 42.510 0.049 0.000 2.341 155 c HN 1.001 nan 8.230 nan 0.000 0.516 156 G N 0.906 109.755 108.800 0.082 0.000 3.086 156 G HA2 0.640 4.572 3.960 -0.046 0.000 0.159 156 G HA3 0.640 4.572 3.960 -0.046 0.000 0.159 156 G C -0.185 174.736 174.900 0.035 0.000 1.654 156 G CA 0.541 45.683 45.100 0.069 0.000 1.078 156 G HN 1.164 nan 8.290 nan 0.000 0.558 170 V N 0.990 120.851 119.914 -0.088 0.000 2.864 170 V HA 1.129 5.221 4.120 -0.046 0.000 0.314 170 V C 0.359 176.432 176.094 -0.036 0.000 1.073 170 V CA -0.177 62.083 62.300 -0.068 0.000 0.956 170 V CB 1.466 33.192 31.823 -0.162 0.000 1.023 170 V HN 1.081 nan 8.190 nan 0.000 0.435 171 G N -0.170 108.685 108.800 0.092 0.000 2.949 171 G HA2 0.977 4.910 3.960 -0.046 0.000 0.285 171 G HA3 0.977 4.910 3.960 -0.046 0.000 0.285 171 G C -0.371 174.630 174.900 0.169 0.000 1.395 171 G CA -0.366 44.792 45.100 0.096 0.000 0.901 171 G HN 1.750 nan 8.290 nan 0.000 0.519 172 G N -1.585 107.253 108.800 0.064 0.000 2.325 172 G HA2 0.553 4.485 3.960 -0.046 0.000 0.295 172 G HA3 0.553 4.485 3.960 -0.046 0.000 0.295 172 G C -1.416 173.478 174.900 -0.010 0.000 1.274 172 G CA 0.024 45.123 45.100 -0.001 0.000 0.857 172 G HN 1.227 nan 8.290 nan 0.000 0.499 173 S N -0.177 115.520 115.700 -0.005 0.000 2.571 173 S HA 0.632 5.074 4.470 -0.046 0.000 0.284 173 S C -0.509 174.135 174.600 0.073 0.000 1.128 173 S CA -0.476 57.744 58.200 0.033 0.000 0.970 173 S CB 1.666 64.890 63.200 0.040 0.000 1.039 173 S HN 0.749 nan 8.310 nan 0.000 0.485 174 M N 4.868 124.514 119.600 0.077 0.000 2.044 174 M HA 0.451 4.903 4.480 -0.046 0.000 0.333 174 M C -1.548 174.845 176.300 0.155 0.000 1.004 174 M CA -0.684 54.684 55.300 0.113 0.000 0.954 174 M CB 0.106 32.734 32.600 0.048 0.000 1.468 174 M HN 0.468 nan 8.290 nan 0.000 0.414 175 I N 6.901 127.599 120.570 0.214 0.000 2.281 175 I HA 0.231 4.373 4.170 -0.046 0.000 0.293 175 I C -0.248 176.023 176.117 0.257 0.000 1.085 175 I CA -0.306 61.126 61.300 0.219 0.000 1.257 175 I CB -0.119 38.032 38.000 0.251 0.000 1.430 175 I HN 0.690 nan 8.210 nan 0.000 0.489 176 I N 5.376 126.092 120.570 0.243 0.000 2.337 176 I HA 0.419 4.561 4.170 -0.046 0.000 0.291 176 I C 1.191 177.465 176.117 0.262 0.000 1.046 176 I CA 0.399 61.889 61.300 0.316 0.000 1.324 176 I CB 1.047 39.207 38.000 0.267 0.000 1.409 176 I HN 0.850 nan 8.210 nan 0.000 0.494 177 G N 3.641 112.633 108.800 0.319 0.000 2.179 177 G HA2 -0.012 3.921 3.960 -0.046 0.000 0.220 177 G HA3 -0.012 3.921 3.960 -0.046 0.000 0.220 177 G C 0.219 175.230 174.900 0.185 0.000 0.990 177 G CA -0.325 44.911 45.100 0.227 0.000 0.646 177 G HN 1.197 nan 8.290 nan 0.000 0.517 178 G N -1.130 107.782 108.800 0.187 0.000 2.348 178 G HA2 0.581 4.513 3.960 -0.046 0.000 0.296 178 G HA3 0.581 4.513 3.960 -0.046 0.000 0.296 178 G C -1.704 173.291 174.900 0.158 0.000 1.258 178 G CA -0.265 44.928 45.100 0.155 0.000 0.868 178 G HN 0.797 nan 8.290 nan 0.000 0.488 179 I N 1.119 121.795 120.570 0.178 0.000 2.436 179 I HA 0.331 4.473 4.170 -0.046 0.000 0.289 179 I C -1.125 175.162 176.117 0.283 0.000 1.010 179 I CA -0.622 60.809 61.300 0.220 0.000 1.098 179 I CB 2.171 40.231 38.000 0.100 0.000 1.266 179 I HN 0.327 nan 8.210 nan 0.000 0.434 180 D N 5.230 125.821 120.400 0.318 0.000 2.274 180 D HA 0.162 4.774 4.640 -0.046 0.000 0.239 180 D C 0.747 177.115 176.300 0.113 0.000 1.104 180 D CA -0.120 53.993 54.000 0.188 0.000 0.840 180 D CB 0.926 41.775 40.800 0.082 0.000 1.100 180 D HN 0.580 nan 8.370 nan 0.000 0.477 181 H N 1.464 120.574 119.070 0.066 0.000 2.547 181 H HA -0.053 4.475 4.556 -0.047 0.000 0.272 181 H C 1.738 176.879 175.328 -0.311 0.000 0.989 181 H CA 0.578 56.559 56.048 -0.110 0.000 1.214 181 H CB 0.641 30.350 29.762 -0.088 0.000 1.389 181 H HN 0.355 nan 8.280 nan 0.000 0.577 182 S N 0.381 116.027 115.700 -0.090 0.000 2.558 182 S HA 0.048 4.490 4.470 -0.046 0.000 0.217 182 S C 1.666 176.162 174.600 -0.174 0.000 0.975 182 S CA -0.063 58.061 58.200 -0.127 0.000 0.912 182 S CB -0.252 62.909 63.200 -0.065 0.000 0.776 182 S HN 0.272 nan 8.310 nan 0.000 0.526 183 L N 0.711 121.780 121.223 -0.258 0.000 2.592 183 L HA 0.366 4.678 4.340 -0.046 0.000 0.227 183 L C 0.149 176.871 176.870 -0.247 0.000 1.127 183 L CA -0.299 54.333 54.840 -0.347 0.000 0.884 183 L CB -0.247 41.409 42.059 -0.671 0.000 1.065 183 L HN 0.598 nan 8.230 nan 0.000 0.457 184 Y N -2.268 117.879 120.300 -0.255 0.000 2.597 184 Y HA 0.656 5.178 4.550 -0.047 0.000 0.340 184 Y C -0.431 175.461 175.900 -0.012 0.000 1.097 184 Y CA -1.446 56.604 58.100 -0.083 0.000 1.037 184 Y CB 0.948 39.419 38.460 0.019 0.000 1.305 184 Y HN -0.077 nan 8.280 nan 0.000 0.463 185 T N -0.567 114.062 114.554 0.125 0.000 2.924 185 T HA 0.811 5.133 4.350 -0.046 0.000 0.291 185 T C 0.444 175.266 174.700 0.203 0.000 1.045 185 T CA -0.267 61.864 62.100 0.052 0.000 1.015 185 T CB 1.098 69.996 68.868 0.050 0.000 1.103 185 T HN 2.279 nan 8.240 nan 0.000 0.496 186 G N 1.470 110.353 108.800 0.138 0.000 2.598 186 G HA2 -0.049 3.883 3.960 -0.046 0.000 0.244 186 G HA3 -0.049 3.883 3.960 -0.046 0.000 0.244 186 G C -0.274 174.778 174.900 0.253 0.000 1.302 186 G CA -0.264 44.944 45.100 0.178 0.000 0.903 186 G HN 1.326 nan 8.290 nan 0.000 0.575 187 S N -0.547 115.275 115.700 0.204 0.000 2.549 187 S HA 0.687 5.129 4.470 -0.046 0.000 0.297 187 S C 0.379 174.945 174.600 -0.058 0.000 1.115 187 S CA -0.629 57.616 58.200 0.076 0.000 1.059 187 S CB 1.688 64.831 63.200 -0.095 0.000 1.046 187 S HN 0.672 nan 8.310 nan 0.000 0.506 188 L N 1.683 122.746 121.223 -0.266 0.000 2.397 188 L HA 0.316 4.628 4.340 -0.046 0.000 0.271 188 L C -1.041 175.399 176.870 -0.717 0.000 1.148 188 L CA 0.059 54.587 54.840 -0.520 0.000 0.825 188 L CB 0.453 42.107 42.059 -0.675 0.000 1.117 188 L HN 0.653 nan 8.230 nan 0.000 0.456 189 W N 2.343 123.198 121.300 -0.743 0.000 2.683 189 W HA 0.436 5.068 4.660 -0.047 0.000 0.329 189 W C -0.953 174.937 176.519 -1.049 0.000 1.037 189 W CA -0.277 56.518 57.345 -0.916 0.000 1.232 189 W CB 1.176 29.860 29.460 -1.293 0.000 1.390 189 W HN 0.179 nan 8.180 nan 0.000 0.465 190 Y N 1.686 121.797 120.300 -0.314 0.000 2.360 190 Y HA 0.532 5.054 4.550 -0.047 0.000 0.337 190 Y C 0.566 176.604 175.900 0.230 0.000 1.039 190 Y CA -0.758 57.300 58.100 -0.070 0.000 1.109 190 Y CB 2.174 40.584 38.460 -0.084 0.000 1.201 190 Y HN 0.138 nan 8.280 nan 0.000 0.458 191 T N 5.095 119.955 114.554 0.510 0.000 2.829 191 T HA 0.505 4.827 4.350 -0.046 0.000 0.280 191 T C -2.838 172.042 174.700 0.299 0.000 0.999 191 T CA -2.666 59.721 62.100 0.478 0.000 0.983 191 T CB 0.978 70.127 68.868 0.468 0.000 0.968 191 T HN 0.246 nan 8.240 nan 0.000 0.446 192 P HA 0.290 nan 4.420 nan 0.000 0.271 192 P C -0.548 176.862 177.300 0.183 0.000 1.218 192 P CA -0.230 62.975 63.100 0.175 0.000 0.780 192 P CB 0.330 32.114 31.700 0.140 0.000 0.901 193 I N 3.138 123.815 120.570 0.178 0.000 2.322 193 I HA 0.159 4.301 4.170 -0.046 0.000 0.292 193 I C 1.993 178.204 176.117 0.157 0.000 1.060 193 I CA -0.039 61.386 61.300 0.209 0.000 1.309 193 I CB 0.458 38.608 38.000 0.250 0.000 1.415 193 I HN 0.409 nan 8.210 nan 0.000 0.492 194 R N 5.482 126.089 120.500 0.179 0.000 2.073 194 R HA 0.016 4.328 4.340 -0.046 0.000 0.234 194 R C 0.736 177.098 176.300 0.103 0.000 1.134 194 R CA 1.344 57.529 56.100 0.142 0.000 0.952 194 R CB 0.288 30.693 30.300 0.175 0.000 0.850 194 R HN 0.557 nan 8.270 nan 0.000 0.433 195 R N -0.003 120.596 120.500 0.164 0.000 2.626 195 R HA 0.129 4.441 4.340 -0.046 0.000 0.274 195 R C -1.468 174.914 176.300 0.136 0.000 1.031 195 R CA -0.446 55.693 56.100 0.064 0.000 0.898 195 R CB 1.780 32.010 30.300 -0.116 0.000 1.222 195 R HN 0.055 nan 8.270 nan 0.000 0.455 196 E N 4.626 124.732 120.200 -0.157 0.000 1.852 196 E HA 0.051 4.373 4.350 -0.046 0.000 0.276 196 E C -0.223 176.300 176.600 -0.128 0.000 1.163 196 E CA 0.041 56.070 56.400 -0.619 0.000 1.117 196 E CB 0.271 29.345 29.700 -1.043 0.000 1.124 196 E HN 0.455 nan 8.360 nan 0.000 0.458 197 W N 1.389 122.624 121.300 -0.109 0.000 4.559 197 W HA 0.175 4.808 4.660 -0.046 0.000 0.172 197 W C -0.278 176.229 176.519 -0.020 0.000 3.305 197 W CA -0.295 57.045 57.345 -0.008 0.000 1.529 197 W CB -0.554 28.905 29.460 -0.003 0.000 1.951 197 W HN -0.006 nan 8.180 nan 0.000 0.514 198 Y N 0.853 120.865 120.300 -0.481 0.000 2.281 198 Y HA 0.230 4.753 4.550 -0.046 0.000 0.337 198 Y C 0.066 175.894 175.900 -0.120 0.000 1.304 198 Y CA -0.171 57.690 58.100 -0.399 0.000 1.465 198 Y CB 0.102 38.169 38.460 -0.656 0.000 1.350 198 Y HN -0.139 nan 8.280 nan 0.000 0.575 199 Y N 1.065 121.563 120.300 0.330 0.000 2.532 199 Y HA 0.046 4.568 4.550 -0.048 0.000 0.337 199 Y C 0.477 176.538 175.900 0.267 0.000 1.274 199 Y CA -0.080 58.237 58.100 0.363 0.000 1.817 199 Y CB -0.449 38.265 38.460 0.423 0.000 1.769 199 Y HN 0.383 nan 8.280 nan 0.000 0.447 200 E N 2.911 123.328 120.200 0.362 0.000 2.194 200 E HA 0.336 4.659 4.350 -0.046 0.000 0.284 200 E C -0.699 176.065 176.600 0.272 0.000 1.035 200 E CA -0.421 56.159 56.400 0.299 0.000 0.836 200 E CB 0.903 30.875 29.700 0.453 0.000 1.070 200 E HN 0.446 nan 8.360 nan 0.000 0.401 201 V N 1.708 121.748 119.914 0.210 0.000 3.046 201 V HA 0.616 4.709 4.120 -0.046 0.000 0.316 201 V C -0.257 175.917 176.094 0.132 0.000 1.104 201 V CA -0.958 61.446 62.300 0.172 0.000 1.006 201 V CB 1.735 33.653 31.823 0.157 0.000 1.058 201 V HN 0.522 nan 8.190 nan 0.000 0.440 202 I N 2.368 123.000 120.570 0.103 0.000 2.355 202 I HA 0.452 4.595 4.170 -0.046 0.000 0.288 202 I C -0.486 175.650 176.117 0.031 0.000 0.999 202 I CA -0.356 60.996 61.300 0.086 0.000 1.163 202 I CB 1.516 39.572 38.000 0.094 0.000 1.316 202 I HN 0.523 nan 8.210 nan 0.000 0.454 203 I N 6.961 127.553 120.570 0.037 0.000 2.416 203 I HA 0.057 4.199 4.170 -0.046 0.000 0.288 203 I C 1.232 177.395 176.117 0.077 0.000 1.051 203 I CA -0.059 61.234 61.300 -0.011 0.000 1.375 203 I CB 1.309 39.287 38.000 -0.036 0.000 1.407 203 I HN 0.501 nan 8.210 nan 0.000 0.516 204 V N 3.185 123.114 119.914 0.025 0.000 3.263 204 V HA 0.396 4.488 4.120 -0.046 0.000 0.248 204 V C 0.729 176.872 176.094 0.083 0.000 1.145 204 V CA 0.378 62.716 62.300 0.063 0.000 1.107 204 V CB -0.240 31.587 31.823 0.007 0.000 0.797 204 V HN 0.659 nan 8.190 nan 0.000 0.467 205 R N -0.191 120.304 120.500 -0.008 0.000 2.707 205 R HA 0.762 5.074 4.340 -0.046 0.000 0.272 205 R C -1.811 174.359 176.300 -0.216 0.000 1.011 205 R CA -0.431 55.622 56.100 -0.078 0.000 0.893 205 R CB 2.570 32.638 30.300 -0.387 0.000 1.233 205 R HN 0.125 nan 8.270 nan 0.000 0.464 206 V N 1.398 121.091 119.914 -0.367 0.000 2.588 206 V HA 0.432 4.524 4.120 -0.046 0.000 0.304 206 V C -0.428 175.581 176.094 -0.141 0.000 1.042 206 V CA -0.734 61.335 62.300 -0.385 0.000 0.877 206 V CB 2.227 33.588 31.823 -0.770 0.000 0.996 206 V HN 0.663 nan 8.190 nan 0.000 0.425 207 E N 3.287 123.446 120.200 -0.069 0.000 2.248 207 E HA 0.690 5.012 4.350 -0.046 0.000 0.267 207 E C -1.595 174.984 176.600 -0.035 0.000 0.877 207 E CA -0.607 55.782 56.400 -0.019 0.000 0.759 207 E CB 2.461 32.201 29.700 0.066 0.000 1.182 207 E HN 0.590 nan 8.360 nan 0.000 0.418 208 I N 3.683 124.240 120.570 -0.022 0.000 2.418 208 I HA 0.231 4.373 4.170 -0.046 0.000 0.287 208 I C -0.176 175.950 176.117 0.016 0.000 1.008 208 I CA -0.364 60.932 61.300 -0.008 0.000 1.104 208 I CB 1.455 39.437 38.000 -0.029 0.000 1.264 208 I HN 0.546 nan 8.210 nan 0.000 0.438 209 N N 4.990 123.716 118.700 0.043 0.000 2.721 209 N HA -0.210 4.502 4.740 -0.046 0.000 0.249 209 N C 0.927 176.458 175.510 0.035 0.000 1.072 209 N CA 1.448 54.529 53.050 0.051 0.000 0.710 209 N CB -0.716 37.802 38.487 0.052 0.000 0.993 209 N HN 1.136 nan 8.380 nan 0.000 0.547 210 G N -1.412 107.406 108.800 0.030 0.000 2.234 210 G HA2 -0.377 3.555 3.960 -0.046 0.000 0.260 210 G HA3 -0.377 3.555 3.960 -0.046 0.000 0.260 210 G C -0.025 174.884 174.900 0.015 0.000 0.987 210 G CA 0.625 45.742 45.100 0.029 0.000 0.625 210 G HN 0.664 nan 8.290 nan 0.000 0.532 211 Q N 1.018 120.822 119.800 0.007 0.000 2.294 211 Q HA 0.473 4.785 4.340 -0.046 0.000 0.257 211 Q C -0.250 175.742 176.000 -0.014 0.000 0.955 211 Q CA -0.506 55.293 55.803 -0.006 0.000 0.936 211 Q CB 0.644 29.378 28.738 -0.008 0.000 1.188 211 Q HN 0.339 nan 8.270 nan 0.000 0.420 212 D N 2.562 122.947 120.400 -0.024 0.000 2.414 212 D HA -0.057 4.555 4.640 -0.046 0.000 0.242 212 D C 0.498 176.794 176.300 -0.006 0.000 1.129 212 D CA -0.093 53.889 54.000 -0.030 0.000 0.885 212 D CB 0.867 41.635 40.800 -0.054 0.000 1.198 212 D HN 0.492 nan 8.370 nan 0.000 0.437 213 L N 3.323 124.560 121.223 0.023 0.000 2.465 213 L HA 0.086 4.398 4.340 -0.046 0.000 0.224 213 L C 1.386 178.292 176.870 0.061 0.000 1.145 213 L CA 0.998 55.872 54.840 0.056 0.000 0.834 213 L CB -0.810 41.319 42.059 0.117 0.000 0.944 213 L HN 0.700 nan 8.230 nan 0.000 0.451 214 K N -0.536 119.894 120.400 0.051 0.000 3.069 214 K HA -0.232 4.060 4.320 -0.046 0.000 0.267 214 K C 0.050 176.640 176.600 -0.015 0.000 1.082 214 K CA 0.561 56.853 56.287 0.008 0.000 0.782 214 K CB -0.997 31.496 32.500 -0.012 0.000 1.230 214 K HN 0.324 nan 8.250 nan 0.000 0.488 215 M N 0.267 119.859 119.600 -0.013 0.000 2.444 215 M HA 0.119 4.572 4.480 -0.046 0.000 0.319 215 M C 0.305 176.452 176.300 -0.256 0.000 1.183 215 M CA -0.650 54.558 55.300 -0.153 0.000 1.032 215 M CB 0.819 33.273 32.600 -0.243 0.000 1.569 215 M HN -0.024 nan 8.290 nan 0.000 0.468 216 D N 1.257 121.506 120.400 -0.251 0.000 2.412 216 D HA -0.008 4.604 4.640 -0.046 0.000 0.257 216 D C 1.109 177.163 176.300 -0.410 0.000 1.217 216 D CA -0.225 53.633 54.000 -0.237 0.000 0.897 216 D CB 0.794 41.495 40.800 -0.165 0.000 1.132 216 D HN 0.758 nan 8.370 nan 0.000 0.493 217 c N 3.724 122.131 118.600 -0.322 0.000 2.430 217 c HA 0.016 4.558 4.570 -0.046 0.000 0.288 217 c C 2.108 176.084 174.090 -0.191 0.000 1.448 217 c CA -0.119 56.007 56.329 -0.337 0.000 1.784 217 c CB -0.718 41.795 42.510 0.006 0.000 1.776 217 c HN 0.633 nan 8.230 nan 0.000 0.547 218 K N 0.759 121.085 120.400 -0.124 0.000 2.209 218 K HA -0.096 4.196 4.320 -0.046 0.000 0.204 218 K C 2.150 178.757 176.600 0.012 0.000 1.048 218 K CA 1.367 57.660 56.287 0.011 0.000 0.940 218 K CB -0.072 32.458 32.500 0.051 0.000 0.729 218 K HN 0.578 nan 8.250 nan 0.000 0.451 219 E N -0.253 119.849 120.200 -0.164 0.000 2.204 219 E HA -0.174 4.148 4.350 -0.046 0.000 0.194 219 E C 1.760 178.372 176.600 0.019 0.000 0.989 219 E CA 1.103 57.423 56.400 -0.133 0.000 0.824 219 E CB -0.195 29.360 29.700 -0.243 0.000 0.756 219 E HN 0.547 nan 8.360 nan 0.000 0.477 220 Y N 1.085 121.415 120.300 0.049 0.000 2.352 220 Y HA -0.052 4.470 4.550 -0.047 0.000 0.292 220 Y C 1.518 177.451 175.900 0.055 0.000 1.136 220 Y CA 0.417 58.541 58.100 0.039 0.000 1.227 220 Y CB 0.122 38.589 38.460 0.012 0.000 0.991 220 Y HN 0.033 nan 8.280 nan 0.000 0.545 221 N N -0.798 118.033 118.700 0.218 0.000 2.328 221 N HA -0.037 4.675 4.740 -0.046 0.000 0.247 221 N C -0.747 174.859 175.510 0.160 0.000 1.165 221 N CA -0.160 52.993 53.050 0.172 0.000 0.873 221 N CB 0.066 38.660 38.487 0.180 0.000 1.125 221 N HN 0.183 nan 8.380 nan 0.000 0.513 222 Y N 2.736 123.015 120.300 -0.035 0.000 2.713 222 Y HA -0.073 4.449 4.550 -0.046 0.000 0.341 222 Y C 1.062 176.781 175.900 -0.301 0.000 1.167 222 Y CA 0.508 58.467 58.100 -0.234 0.000 1.503 222 Y CB -0.314 38.021 38.460 -0.207 0.000 1.199 222 Y HN 0.306 nan 8.280 nan 0.000 0.525 223 D N 1.621 121.564 120.400 -0.760 0.000 3.927 223 D HA -0.258 4.355 4.640 -0.046 0.000 0.204 223 D C -0.759 175.537 176.300 -0.007 0.000 1.093 223 D CA 2.304 56.042 54.000 -0.437 0.000 2.340 223 D CB -0.922 39.571 40.800 -0.511 0.000 1.185 223 D HN 0.751 nan 8.370 nan 0.000 0.443 224 K N -1.368 119.005 120.400 -0.045 0.000 2.685 224 K HA 0.679 4.971 4.320 -0.046 0.000 0.290 224 K C -1.778 174.813 176.600 -0.015 0.000 1.018 224 K CA -0.867 55.441 56.287 0.035 0.000 0.860 224 K CB 1.682 34.165 32.500 -0.028 0.000 1.498 224 K HN 0.036 nan 8.250 nan 0.000 0.390 225 S N 1.053 116.771 115.700 0.029 0.000 2.561 225 S HA 0.632 5.074 4.470 -0.046 0.000 0.303 225 S C -0.591 174.021 174.600 0.020 0.000 1.110 225 S CA -0.836 57.375 58.200 0.019 0.000 1.034 225 S CB 0.468 63.704 63.200 0.061 0.000 1.010 225 S HN 0.550 nan 8.310 nan 0.000 0.482 226 I N -0.177 120.388 120.570 -0.009 0.000 2.689 226 I HA 0.776 4.918 4.170 -0.046 0.000 0.299 226 I C -0.991 175.204 176.117 0.130 0.000 1.059 226 I CA -1.213 60.113 61.300 0.044 0.000 1.055 226 I CB 1.778 39.715 38.000 -0.105 0.000 1.243 226 I HN 0.245 nan 8.210 nan 0.000 0.425 227 V N 3.413 123.473 119.914 0.244 0.000 2.385 227 V HA 0.390 4.482 4.120 -0.046 0.000 0.269 227 V C -0.731 175.542 176.094 0.297 0.000 1.043 227 V CA 0.095 62.556 62.300 0.269 0.000 0.906 227 V CB 0.786 32.773 31.823 0.273 0.000 0.995 227 V HN 0.753 nan 8.190 nan 0.000 0.467 228 D N 2.860 123.388 120.400 0.212 0.000 2.402 228 D HA 0.232 4.844 4.640 -0.046 0.000 0.252 228 D C 1.011 177.388 176.300 0.128 0.000 1.294 228 D CA -0.124 53.977 54.000 0.168 0.000 0.948 228 D CB 1.956 42.830 40.800 0.122 0.000 1.202 228 D HN 0.501 nan 8.370 nan 0.000 0.561 229 S N 1.204 116.967 115.700 0.106 0.000 2.481 229 S HA 0.019 4.461 4.470 -0.046 0.000 0.231 229 S C 1.693 176.327 174.600 0.057 0.000 0.996 229 S CA 0.534 58.776 58.200 0.070 0.000 0.942 229 S CB 0.159 63.367 63.200 0.013 0.000 0.768 229 S HN 0.381 nan 8.310 nan 0.000 0.520 230 G N 0.590 109.404 108.800 0.024 0.000 3.314 230 G HA2 0.393 4.325 3.960 -0.046 0.000 0.238 230 G HA3 0.393 4.325 3.960 -0.046 0.000 0.238 230 G C -0.156 174.733 174.900 -0.019 0.000 1.184 230 G CA -0.195 44.883 45.100 -0.036 0.000 0.806 230 G HN 0.456 nan 8.290 nan 0.000 0.536 231 T N -0.599 113.973 114.554 0.030 0.000 2.886 231 T HA 0.351 4.673 4.350 -0.046 0.000 0.292 231 T C 1.097 175.829 174.700 0.054 0.000 1.012 231 T CA -0.419 61.700 62.100 0.032 0.000 0.982 231 T CB 2.116 71.005 68.868 0.035 0.000 1.018 231 T HN -0.052 nan 8.240 nan 0.000 0.451 232 T N 2.589 117.170 114.554 0.045 0.000 2.698 232 T HA -0.007 4.315 4.350 -0.046 0.000 0.260 232 T C 1.043 175.774 174.700 0.051 0.000 1.044 232 T CA 0.918 63.052 62.100 0.057 0.000 1.149 232 T CB -0.156 68.735 68.868 0.040 0.000 0.864 232 T HN 0.432 nan 8.240 nan 0.000 0.419 233 N N 1.574 120.290 118.700 0.027 0.000 2.467 233 N HA 0.306 5.018 4.740 -0.046 0.000 0.262 233 N C -0.629 174.889 175.510 0.014 0.000 1.234 233 N CA -0.593 52.461 53.050 0.006 0.000 0.952 233 N CB 0.223 38.698 38.487 -0.020 0.000 1.158 233 N HN 0.129 nan 8.380 nan 0.000 0.463 234 L N 1.326 122.550 121.223 0.001 0.000 2.361 234 L HA 0.234 4.547 4.340 -0.046 0.000 0.278 234 L C -0.163 176.708 176.870 0.003 0.000 1.113 234 L CA 0.239 55.083 54.840 0.008 0.000 0.849 234 L CB -0.047 42.011 42.059 -0.001 0.000 1.155 234 L HN 0.360 nan 8.230 nan 0.000 0.452 235 R N 5.967 126.471 120.500 0.008 0.000 2.387 235 R HA 0.681 4.993 4.340 -0.046 0.000 0.314 235 R C -1.234 175.081 176.300 0.025 0.000 0.958 235 R CA -0.696 55.403 56.100 -0.001 0.000 0.846 235 R CB 1.334 31.617 30.300 -0.029 0.000 1.147 235 R HN 0.632 nan 8.270 nan 0.000 0.447 236 L N 3.826 125.089 121.223 0.067 0.000 2.354 236 L HA 0.545 4.857 4.340 -0.046 0.000 0.269 236 L C -2.294 174.643 176.870 0.112 0.000 1.005 236 L CA -2.741 52.168 54.840 0.116 0.000 0.819 236 L CB 2.026 44.203 42.059 0.196 0.000 1.311 236 L HN 0.285 nan 8.230 nan 0.000 0.423 237 P HA -0.024 nan 4.420 nan 0.000 0.266 237 P C 0.306 177.704 177.300 0.163 0.000 1.193 237 P CA -0.066 63.117 63.100 0.138 0.000 0.770 237 P CB 0.636 32.453 31.700 0.195 0.000 0.836 238 K N 2.595 123.076 120.400 0.135 0.000 2.052 238 K HA -0.287 4.005 4.320 -0.046 0.000 0.215 238 K C 1.727 178.427 176.600 0.168 0.000 1.053 238 K CA 2.058 58.430 56.287 0.142 0.000 0.934 238 K CB -0.150 32.410 32.500 0.100 0.000 0.717 238 K HN 0.308 nan 8.250 nan 0.000 0.450 239 K N -0.067 120.397 120.400 0.107 0.000 2.026 239 K HA -0.121 4.171 4.320 -0.046 0.000 0.208 239 K C 2.010 178.665 176.600 0.092 0.000 1.048 239 K CA 1.509 57.834 56.287 0.063 0.000 0.929 239 K CB 0.035 32.529 32.500 -0.010 0.000 0.713 239 K HN 0.007 nan 8.250 nan 0.000 0.439 240 V N 0.876 120.873 119.914 0.138 0.000 2.358 240 V HA -0.226 3.866 4.120 -0.046 0.000 0.246 240 V C 1.953 178.139 176.094 0.153 0.000 1.047 240 V CA 1.666 64.069 62.300 0.172 0.000 1.035 240 V CB -0.556 31.415 31.823 0.246 0.000 0.658 240 V HN 0.283 nan 8.190 nan 0.000 0.452 241 F N 1.466 121.447 119.950 0.051 0.000 2.095 241 F HA -0.226 4.274 4.527 -0.046 0.000 0.298 241 F C 2.354 178.172 175.800 0.031 0.000 1.104 241 F CA 2.331 60.358 58.000 0.046 0.000 1.232 241 F CB -0.215 38.818 39.000 0.055 0.000 0.987 241 F HN 0.152 nan 8.300 nan 0.000 0.475 242 E N 0.095 120.297 120.200 0.002 0.000 2.077 242 E HA -0.152 4.170 4.350 -0.046 0.000 0.193 242 E C 2.280 178.774 176.600 -0.177 0.000 0.989 242 E CA 1.321 57.647 56.400 -0.123 0.000 0.800 242 E CB -0.409 29.306 29.700 0.025 0.000 0.746 242 E HN 0.489 nan 8.360 nan 0.000 0.452 243 A N 0.581 123.345 122.820 -0.093 0.000 1.898 243 A HA -0.051 4.242 4.320 -0.046 0.000 0.216 243 A C 2.319 179.825 177.584 -0.130 0.000 1.181 243 A CA 1.636 53.622 52.037 -0.085 0.000 0.620 243 A CB -0.695 18.296 19.000 -0.015 0.000 0.819 243 A HN 0.332 nan 8.150 nan 0.000 0.442 244 A N -0.624 122.110 122.820 -0.144 0.000 1.898 244 A HA 0.026 4.318 4.320 -0.046 0.000 0.216 244 A C 2.204 179.636 177.584 -0.253 0.000 1.181 244 A CA 1.663 53.604 52.037 -0.160 0.000 0.620 244 A CB -0.916 18.015 19.000 -0.115 0.000 0.819 244 A HN 0.360 nan 8.150 nan 0.000 0.442 245 V N 0.177 119.841 119.914 -0.416 0.000 2.407 245 V HA -0.254 3.838 4.120 -0.046 0.000 0.248 245 V C 2.518 178.265 176.094 -0.578 0.000 1.055 245 V CA 2.351 64.300 62.300 -0.585 0.000 1.049 245 V CB -0.570 30.776 31.823 -0.796 0.000 0.662 245 V HN 0.638 nan 8.190 nan 0.000 0.455 246 K N -0.646 119.516 120.400 -0.396 0.000 2.148 246 K HA -0.153 4.140 4.320 -0.046 0.000 0.204 246 K C 2.444 178.894 176.600 -0.250 0.000 1.050 246 K CA 1.522 57.627 56.287 -0.304 0.000 0.942 246 K CB -0.140 32.240 32.500 -0.200 0.000 0.724 246 K HN 0.386 nan 8.250 nan 0.000 0.446 247 S N 0.290 115.863 115.700 -0.212 0.000 2.395 247 S HA 0.039 4.482 4.470 -0.046 0.000 0.225 247 S C 1.733 176.251 174.600 -0.137 0.000 1.027 247 S CA 0.597 58.712 58.200 -0.141 0.000 0.965 247 S CB -0.017 63.123 63.200 -0.099 0.000 0.812 247 S HN 0.241 nan 8.310 nan 0.000 0.482 248 I N 0.895 121.355 120.570 -0.184 0.000 2.439 248 I HA -0.073 4.069 4.170 -0.046 0.000 0.251 248 I C 2.382 178.372 176.117 -0.212 0.000 1.139 248 I CA 0.930 62.169 61.300 -0.102 0.000 1.438 248 I CB -0.114 37.888 38.000 0.003 0.000 1.085 248 I HN 0.149 nan 8.210 nan 0.000 0.427 249 K N 0.921 121.027 120.400 -0.490 0.000 2.057 249 K HA -0.084 4.209 4.320 -0.046 0.000 0.206 249 K C 2.202 178.705 176.600 -0.161 0.000 1.050 249 K CA 1.465 57.474 56.287 -0.463 0.000 0.935 249 K CB -0.181 31.935 32.500 -0.641 0.000 0.715 249 K HN 0.298 nan 8.250 nan 0.000 0.439 250 A N 0.449 123.179 122.820 -0.149 0.000 1.968 250 A HA 0.001 4.294 4.320 -0.046 0.000 0.217 250 A C 2.183 179.739 177.584 -0.046 0.000 1.169 250 A CA 1.561 53.551 52.037 -0.079 0.000 0.638 250 A CB -0.506 18.446 19.000 -0.080 0.000 0.812 250 A HN 0.347 nan 8.150 nan 0.000 0.446 251 A N 0.061 122.852 122.820 -0.047 0.000 2.014 251 A HA 0.067 4.359 4.320 -0.046 0.000 0.218 251 A C 1.938 179.495 177.584 -0.044 0.000 1.163 251 A CA 1.663 53.686 52.037 -0.023 0.000 0.652 251 A CB -0.459 18.548 19.000 0.011 0.000 0.808 251 A HN 0.989 nan 8.150 nan 0.000 0.449 252 S N -0.300 115.361 115.700 -0.065 0.000 2.562 252 S HA 0.168 4.610 4.470 -0.046 0.000 0.246 252 S C 0.848 175.494 174.600 0.077 0.000 1.056 252 S CA 0.385 58.522 58.200 -0.105 0.000 1.042 252 S CB -0.382 62.572 63.200 -0.409 0.000 0.822 252 S HN 0.564 nan 8.310 nan 0.000 0.465 253 S N 0.361 116.091 115.700 0.050 0.000 2.603 253 S HA -0.053 4.389 4.470 -0.046 0.000 0.229 253 S C 1.347 175.985 174.600 0.063 0.000 0.972 253 S CA 0.610 58.856 58.200 0.077 0.000 0.935 253 S CB -0.942 62.275 63.200 0.029 0.000 0.769 253 S HN 0.591 nan 8.310 nan 0.000 0.536 254 T N 1.317 115.898 114.554 0.046 0.000 2.942 254 T HA 0.094 4.416 4.350 -0.046 0.000 0.265 254 T C 0.617 175.329 174.700 0.020 0.000 1.062 254 T CA 0.720 62.833 62.100 0.022 0.000 1.139 254 T CB -0.010 68.859 68.868 0.001 0.000 0.883 254 T HN 0.510 nan 8.240 nan 0.000 0.468 255 E N 0.741 120.970 120.200 0.048 0.000 2.207 255 E HA 0.413 4.735 4.350 -0.046 0.000 0.270 255 E C -0.870 175.622 176.600 -0.179 0.000 0.927 255 E CA -0.634 55.718 56.400 -0.080 0.000 0.799 255 E CB 1.600 31.239 29.700 -0.102 0.000 1.172 255 E HN 0.141 nan 8.360 nan 0.000 0.404 256 K N 1.841 122.046 120.400 -0.325 0.000 2.234 256 K HA 0.358 4.650 4.320 -0.046 0.000 0.282 256 K C -1.089 175.190 176.600 -0.534 0.000 1.039 256 K CA -0.049 56.096 56.287 -0.236 0.000 0.928 256 K CB 0.598 33.015 32.500 -0.137 0.000 1.039 256 K HN 0.245 nan 8.250 nan 0.000 0.470 257 F N 3.745 123.751 119.950 0.093 0.000 2.539 257 F HA 0.297 4.796 4.527 -0.046 0.000 0.318 257 F C -1.768 174.098 175.800 0.109 0.000 1.135 257 F CA -2.226 55.786 58.000 0.020 0.000 0.915 257 F CB 1.356 40.386 39.000 0.049 0.000 1.176 257 F HN 0.409 nan 8.300 nan 0.000 0.440 258 P HA 0.044 nan 4.420 nan 0.000 0.269 258 P C 0.188 177.647 177.300 0.265 0.000 1.215 258 P CA -0.046 63.157 63.100 0.172 0.000 0.780 258 P CB 1.197 32.950 31.700 0.087 0.000 0.898 259 D N 1.645 122.196 120.400 0.252 0.000 2.218 259 D HA -0.102 4.510 4.640 -0.046 0.000 0.204 259 D C 2.017 178.471 176.300 0.258 0.000 0.976 259 D CA 1.583 55.761 54.000 0.296 0.000 0.853 259 D CB -0.349 40.574 40.800 0.205 0.000 0.939 259 D HN 0.628 nan 8.370 nan 0.000 0.481 260 G N 0.116 109.031 108.800 0.191 0.000 2.443 260 G HA2 -0.256 3.676 3.960 -0.046 0.000 0.219 260 G HA3 -0.256 3.676 3.960 -0.046 0.000 0.219 260 G C 1.388 176.390 174.900 0.171 0.000 1.131 260 G CA 0.076 45.274 45.100 0.162 0.000 0.775 260 G HN 0.241 nan 8.290 nan 0.000 0.547 261 F N 0.453 120.391 119.950 -0.020 0.000 2.113 261 F HA 0.024 4.523 4.527 -0.046 0.000 0.297 261 F C 2.168 177.891 175.800 -0.129 0.000 1.103 261 F CA 0.949 58.860 58.000 -0.149 0.000 1.248 261 F CB -0.352 38.437 39.000 -0.351 0.000 0.999 261 F HN 0.228 nan 8.300 nan 0.000 0.475 262 W N 0.358 121.540 121.300 -0.197 0.000 2.465 262 W HA 0.011 4.643 4.660 -0.047 0.000 0.268 262 W C 1.593 178.164 176.519 0.086 0.000 1.242 262 W CA 0.343 57.457 57.345 -0.385 0.000 1.248 262 W CB -0.401 28.875 29.460 -0.307 0.000 1.118 262 W HN -0.033 nan 8.180 nan 0.000 0.587 263 L N 0.422 121.830 121.223 0.308 0.000 2.611 263 L HA 0.330 4.642 4.340 -0.046 0.000 0.229 263 L C 1.796 178.784 176.870 0.197 0.000 1.137 263 L CA 0.513 55.532 54.840 0.299 0.000 0.901 263 L CB -0.695 41.498 42.059 0.224 0.000 1.098 263 L HN 0.193 nan 8.230 nan 0.000 0.456 264 G N 0.134 109.034 108.800 0.166 0.000 2.168 264 G HA2 -0.326 3.606 3.960 -0.046 0.000 0.257 264 G HA3 -0.326 3.606 3.960 -0.046 0.000 0.257 264 G C 0.789 175.747 174.900 0.096 0.000 0.997 264 G CA 0.695 45.862 45.100 0.112 0.000 0.708 264 G HN 0.495 nan 8.290 nan 0.000 0.520 265 E N -0.902 119.361 120.200 0.105 0.000 2.415 265 E HA 0.156 4.478 4.350 -0.046 0.000 0.197 265 E C 1.074 177.733 176.600 0.098 0.000 1.007 265 E CA 0.299 56.756 56.400 0.094 0.000 0.890 265 E CB 0.221 29.977 29.700 0.094 0.000 0.891 265 E HN 0.641 nan 8.360 nan 0.000 0.496 266 Q N 0.304 120.183 119.800 0.132 0.000 2.423 266 Q HA 0.388 4.700 4.340 -0.046 0.000 0.278 266 Q C -1.693 174.431 176.000 0.207 0.000 1.097 266 Q CA -0.841 55.045 55.803 0.138 0.000 0.809 266 Q CB 2.032 30.846 28.738 0.127 0.000 1.391 266 Q HN 0.005 nan 8.270 nan 0.000 0.428 267 L N 1.760 123.052 121.223 0.116 0.000 2.325 267 L HA 0.518 4.830 4.340 -0.046 0.000 0.279 267 L C -1.111 175.726 176.870 -0.055 0.000 1.054 267 L CA -0.337 54.556 54.840 0.089 0.000 0.804 267 L CB 1.859 43.930 42.059 0.020 0.000 1.200 267 L HN 0.394 nan 8.230 nan 0.000 0.436 268 V N 3.149 122.961 119.914 -0.171 0.000 2.495 268 V HA 0.480 4.572 4.120 -0.046 0.000 0.298 268 V C -0.647 175.127 176.094 -0.532 0.000 1.031 268 V CA -0.549 61.442 62.300 -0.514 0.000 0.871 268 V CB 1.691 32.925 31.823 -0.982 0.000 0.988 268 V HN 0.857 nan 8.190 nan 0.000 0.432 269 c N 4.521 122.750 118.600 -0.618 0.000 2.529 269 c HA 0.726 5.268 4.570 -0.046 0.000 0.329 269 c C -0.602 173.125 174.090 -0.605 0.000 1.194 269 c CA -0.926 55.138 56.329 -0.441 0.000 1.779 269 c CB 1.537 43.899 42.510 -0.246 0.000 2.322 269 c HN 0.863 nan 8.230 nan 0.000 0.500 270 W N 0.284 121.572 121.300 -0.021 0.000 2.992 270 W HA 0.375 5.007 4.660 -0.047 0.000 0.342 270 W C -0.571 175.931 176.519 -0.027 0.000 1.176 270 W CA -0.554 56.773 57.345 -0.030 0.000 1.118 270 W CB 0.785 30.229 29.460 -0.026 0.000 1.457 270 W HN 0.548 nan 8.180 nan 0.000 0.573 271 Q N 1.064 121.000 119.800 0.226 0.000 2.330 271 Q HA 0.209 4.521 4.340 -0.046 0.000 0.279 271 Q C 0.264 176.332 176.000 0.113 0.000 1.024 271 Q CA 0.158 56.031 55.803 0.117 0.000 0.900 271 Q CB 0.760 29.548 28.738 0.084 0.000 1.221 271 Q HN 0.408 nan 8.270 nan 0.000 0.396 272 A N 1.969 124.834 122.820 0.075 0.000 2.512 272 A HA 0.318 4.610 4.320 -0.046 0.000 0.278 272 A C 1.232 178.860 177.584 0.074 0.000 1.128 272 A CA 0.864 52.943 52.037 0.071 0.000 0.818 272 A CB -0.982 18.044 19.000 0.043 0.000 1.044 272 A HN 0.995 nan 8.150 nan 0.000 0.526 273 G N 1.944 110.803 108.800 0.097 0.000 2.159 273 G HA2 -0.172 3.760 3.960 -0.046 0.000 0.227 273 G HA3 -0.172 3.760 3.960 -0.046 0.000 0.227 273 G C 0.534 175.470 174.900 0.061 0.000 0.986 273 G CA 0.826 45.981 45.100 0.092 0.000 0.651 273 G HN 2.036 nan 8.290 nan 0.000 0.523 274 T N -1.260 113.313 114.554 0.032 0.000 3.308 274 T HA 0.494 4.816 4.350 -0.046 0.000 0.270 274 T C 0.436 175.012 174.700 -0.206 0.000 0.992 274 T CA 0.529 62.606 62.100 -0.038 0.000 0.931 274 T CB 0.543 69.408 68.868 -0.004 0.000 1.142 274 T HN 0.278 nan 8.240 nan 0.000 0.525 275 T N 5.871 120.234 114.554 -0.317 0.000 2.769 275 T HA 0.254 4.576 4.350 -0.046 0.000 0.293 275 T C -2.301 171.779 174.700 -1.033 0.000 0.931 275 T CA -0.855 60.728 62.100 -0.862 0.000 1.139 275 T CB 0.700 68.903 68.868 -1.108 0.000 0.881 275 T HN 0.247 nan 8.240 nan 0.000 0.532 276 P HA 0.121 nan 4.420 nan 0.000 0.256 276 P C -0.084 177.005 177.300 -0.353 0.000 1.688 276 P CA -0.285 62.473 63.100 -0.570 0.000 1.162 276 P CB -0.116 31.282 31.700 -0.503 0.000 1.870 277 W N 2.541 123.782 121.300 -0.099 0.000 2.436 277 W HA -0.158 4.474 4.660 -0.047 0.000 0.284 277 W C 2.116 178.692 176.519 0.094 0.000 1.225 277 W CA 0.864 58.200 57.345 -0.015 0.000 1.271 277 W CB -0.927 28.497 29.460 -0.061 0.000 1.114 277 W HN 0.306 nan 8.180 nan 0.000 0.559 278 N N 1.857 120.711 118.700 0.257 0.000 2.309 278 N HA -0.185 4.527 4.740 -0.046 0.000 0.182 278 N C 1.394 176.982 175.510 0.130 0.000 1.018 278 N CA 1.844 55.001 53.050 0.178 0.000 0.876 278 N CB -1.005 37.547 38.487 0.109 0.000 0.972 278 N HN 0.331 nan 8.380 nan 0.000 0.434 279 I N -4.369 116.250 120.570 0.082 0.000 3.428 279 I HA 0.288 4.430 4.170 -0.046 0.000 0.286 279 I C -0.500 175.571 176.117 -0.077 0.000 1.287 279 I CA -0.087 61.197 61.300 -0.026 0.000 1.396 279 I CB -0.314 37.617 38.000 -0.115 0.000 1.062 279 I HN -0.148 nan 8.210 nan 0.000 0.471 280 F N 3.934 123.980 119.950 0.160 0.000 2.408 280 F HA 0.558 5.057 4.527 -0.046 0.000 0.344 280 F C -1.999 173.955 175.800 0.256 0.000 1.112 280 F CA -2.635 55.514 58.000 0.249 0.000 1.096 280 F CB 0.784 39.950 39.000 0.278 0.000 1.129 280 F HN -0.126 nan 8.300 nan 0.000 0.486 281 P HA 0.201 nan 4.420 nan 0.000 0.276 281 P C -0.921 176.595 177.300 0.360 0.000 1.252 281 P CA -0.300 62.981 63.100 0.302 0.000 0.802 281 P CB 1.339 33.159 31.700 0.199 0.000 1.035 282 V N -0.679 119.374 119.914 0.232 0.000 2.567 282 V HA 0.470 4.562 4.120 -0.046 0.000 0.289 282 V C 0.247 176.422 176.094 0.136 0.000 1.049 282 V CA -0.659 61.767 62.300 0.209 0.000 0.969 282 V CB 0.431 32.334 31.823 0.133 0.000 0.995 282 V HN 0.277 nan 8.190 nan 0.000 0.471 283 I N 3.413 124.059 120.570 0.127 0.000 2.339 283 I HA 0.426 4.568 4.170 -0.046 0.000 0.290 283 I C 0.237 176.336 176.117 -0.031 0.000 0.994 283 I CA 0.106 61.415 61.300 0.016 0.000 1.191 283 I CB 1.767 39.744 38.000 -0.039 0.000 1.343 283 I HN 0.686 nan 8.210 nan 0.000 0.458 284 S N 7.184 122.825 115.700 -0.098 0.000 2.456 284 S HA 0.592 5.034 4.470 -0.046 0.000 0.316 284 S C -0.372 174.065 174.600 -0.272 0.000 1.089 284 S CA -0.597 57.471 58.200 -0.221 0.000 1.101 284 S CB 0.941 63.973 63.200 -0.280 0.000 0.995 284 S HN 0.347 nan 8.310 nan 0.000 0.468 285 L N 3.971 124.976 121.223 -0.363 0.000 2.265 285 L HA 0.471 4.783 4.340 -0.046 0.000 0.289 285 L C -1.131 175.412 176.870 -0.546 0.000 1.033 285 L CA -0.743 53.869 54.840 -0.380 0.000 0.814 285 L CB 0.473 42.322 42.059 -0.348 0.000 1.203 285 L HN 0.603 nan 8.230 nan 0.000 0.423 286 Y N 4.085 124.105 120.300 -0.467 0.000 2.327 286 Y HA 0.459 4.982 4.550 -0.046 0.000 0.336 286 Y C 0.072 175.662 175.900 -0.517 0.000 1.035 286 Y CA -0.167 57.619 58.100 -0.523 0.000 1.165 286 Y CB 1.042 39.245 38.460 -0.428 0.000 1.181 286 Y HN 0.390 nan 8.280 nan 0.000 0.494 287 L N 4.271 125.102 121.223 -0.652 0.000 2.334 287 L HA 0.450 4.762 4.340 -0.046 0.000 0.276 287 L C 0.094 176.758 176.870 -0.344 0.000 1.014 287 L CA -0.986 53.515 54.840 -0.564 0.000 0.815 287 L CB 1.582 43.143 42.059 -0.829 0.000 1.268 287 L HN 0.611 nan 8.230 nan 0.000 0.428 288 M N 1.724 121.270 119.600 -0.090 0.000 2.255 288 M HA 0.084 4.536 4.480 -0.046 0.000 0.356 288 M C 0.532 176.945 176.300 0.187 0.000 1.338 288 M CA 0.556 55.889 55.300 0.055 0.000 0.962 288 M CB 0.458 33.107 32.600 0.082 0.000 1.877 288 M HN 0.784 nan 8.290 nan 0.000 0.463 289 G N 3.528 112.483 108.800 0.258 0.000 2.531 289 G HA2 0.239 4.171 3.960 -0.046 0.000 0.281 289 G HA3 0.239 4.171 3.960 -0.046 0.000 0.281 289 G C 0.072 175.140 174.900 0.280 0.000 1.382 289 G CA -0.312 45.027 45.100 0.399 0.000 1.045 289 G HN 0.876 nan 8.290 nan 0.000 0.533 290 E N -1.725 118.631 120.200 0.259 0.000 2.216 290 E HA 0.087 4.410 4.350 -0.046 0.000 0.192 290 E C 1.050 177.720 176.600 0.117 0.000 0.973 290 E CA 0.213 56.711 56.400 0.163 0.000 0.851 290 E CB 0.554 30.328 29.700 0.122 0.000 0.804 290 E HN 0.311 nan 8.360 nan 0.000 0.477 291 V N -1.085 118.907 119.914 0.131 0.000 3.093 291 V HA 0.371 4.464 4.120 -0.046 0.000 0.320 291 V C 0.253 176.406 176.094 0.098 0.000 1.093 291 V CA -1.036 61.322 62.300 0.097 0.000 1.016 291 V CB 1.530 33.404 31.823 0.085 0.000 1.096 291 V HN -0.158 nan 8.190 nan 0.000 0.452 292 T N 3.462 118.061 114.554 0.074 0.000 2.871 292 T HA 0.112 4.434 4.350 -0.046 0.000 0.296 292 T C 0.715 175.459 174.700 0.073 0.000 0.998 292 T CA 0.954 63.093 62.100 0.065 0.000 1.162 292 T CB -0.568 68.328 68.868 0.048 0.000 0.947 292 T HN 0.974 nan 8.240 nan 0.000 0.536 293 N N 1.211 119.954 118.700 0.072 0.000 2.714 293 N HA -0.158 4.554 4.740 -0.046 0.000 0.250 293 N C -0.164 175.405 175.510 0.098 0.000 1.117 293 N CA 0.827 53.920 53.050 0.072 0.000 0.719 293 N CB -0.514 38.006 38.487 0.055 0.000 1.081 293 N HN 0.732 nan 8.380 nan 0.000 0.557 294 Q N 0.922 120.799 119.800 0.128 0.000 2.312 294 Q HA 0.551 4.863 4.340 -0.046 0.000 0.263 294 Q C -0.448 175.684 176.000 0.220 0.000 0.995 294 Q CA -0.240 55.671 55.803 0.180 0.000 0.853 294 Q CB 1.804 30.661 28.738 0.199 0.000 1.300 294 Q HN 0.318 nan 8.270 nan 0.000 0.448 295 S N 2.786 118.641 115.700 0.259 0.000 2.697 295 S HA 0.875 5.317 4.470 -0.046 0.000 0.289 295 S C -0.742 174.074 174.600 0.360 0.000 1.149 295 S CA -0.684 57.667 58.200 0.253 0.000 0.850 295 S CB 1.362 64.642 63.200 0.135 0.000 1.151 295 S HN 0.562 nan 8.310 nan 0.000 0.491 296 F N -1.149 118.835 119.950 0.057 0.000 2.664 296 F HA 0.878 5.377 4.527 -0.047 0.000 0.317 296 F C -0.724 174.875 175.800 -0.337 0.000 1.108 296 F CA -1.327 56.581 58.000 -0.153 0.000 0.957 296 F CB 1.410 40.082 39.000 -0.546 0.000 1.365 296 F HN 0.935 nan 8.300 nan 0.000 0.475 297 R N 2.006 122.222 120.500 -0.473 0.000 2.670 297 R HA 0.808 5.120 4.340 -0.046 0.000 0.289 297 R C -1.515 174.442 176.300 -0.570 0.000 0.965 297 R CA -0.888 54.670 56.100 -0.902 0.000 0.899 297 R CB 2.193 31.551 30.300 -1.570 0.000 1.173 297 R HN 0.946 nan 8.270 nan 0.000 0.456 298 I N -0.441 119.733 120.570 -0.660 0.000 2.377 298 I HA 0.495 4.637 4.170 -0.046 0.000 0.293 298 I C -0.926 175.026 176.117 -0.275 0.000 0.987 298 I CA -0.661 60.296 61.300 -0.573 0.000 1.185 298 I CB 2.354 39.720 38.000 -1.057 0.000 1.341 298 I HN 0.509 nan 8.210 nan 0.000 0.455 299 T N 7.473 122.035 114.554 0.013 0.000 2.792 299 T HA 0.656 4.978 4.350 -0.046 0.000 0.280 299 T C -0.192 174.637 174.700 0.216 0.000 0.990 299 T CA -0.383 61.755 62.100 0.063 0.000 0.960 299 T CB 1.261 70.133 68.868 0.006 0.000 0.939 299 T HN 0.633 nan 8.240 nan 0.000 0.439 300 I N 1.044 121.711 120.570 0.162 0.000 2.493 300 I HA 0.712 4.854 4.170 -0.046 0.000 0.298 300 I C -0.644 175.562 176.117 0.150 0.000 0.998 300 I CA -1.225 60.151 61.300 0.127 0.000 1.137 300 I CB 0.935 39.028 38.000 0.154 0.000 1.310 300 I HN 0.405 nan 8.210 nan 0.000 0.445 301 L N 5.207 126.464 121.223 0.058 0.000 2.431 301 L HA 0.532 4.844 4.340 -0.046 0.000 0.260 301 L C -1.302 175.469 176.870 -0.164 0.000 1.098 301 L CA -1.574 53.278 54.840 0.021 0.000 0.800 301 L CB 0.250 42.270 42.059 -0.065 0.000 1.210 301 L HN 0.443 nan 8.230 nan 0.000 0.465 302 P HA -0.207 nan 4.420 nan 0.000 0.217 302 P C 1.056 177.996 177.300 -0.601 0.000 1.148 302 P CA 1.286 63.879 63.100 -0.846 0.000 0.828 302 P CB 0.190 31.794 31.700 -0.160 0.000 0.783 303 Q N -0.603 118.861 119.800 -0.561 0.000 2.297 303 Q HA -0.185 4.127 4.340 -0.046 0.000 0.208 303 Q C 2.291 178.109 176.000 -0.302 0.000 0.981 303 Q CA 1.547 56.968 55.803 -0.637 0.000 0.876 303 Q CB -0.480 27.788 28.738 -0.784 0.000 0.921 303 Q HN 0.372 nan 8.270 nan 0.000 0.446 304 Q N -1.749 117.901 119.800 -0.251 0.000 2.200 304 Q HA -0.035 4.277 4.340 -0.046 0.000 0.197 304 Q C 1.028 177.013 176.000 -0.024 0.000 0.953 304 Q CA 0.863 56.606 55.803 -0.100 0.000 0.851 304 Q CB 0.183 28.893 28.738 -0.047 0.000 0.938 304 Q HN 0.671 nan 8.270 nan 0.000 0.488 305 Y N -1.486 118.805 120.300 -0.015 0.000 2.461 305 Y HA 0.430 4.952 4.550 -0.047 0.000 0.277 305 Y C -0.358 175.519 175.900 -0.038 0.000 1.182 305 Y CA -0.307 57.757 58.100 -0.060 0.000 1.276 305 Y CB -0.045 38.358 38.460 -0.096 0.000 1.087 305 Y HN -0.170 nan 8.280 nan 0.000 0.519 306 L N 2.723 123.891 121.223 -0.093 0.000 2.324 306 L HA 0.438 4.751 4.340 -0.046 0.000 0.274 306 L C -0.064 176.940 176.870 0.223 0.000 1.012 306 L CA -0.576 54.316 54.840 0.086 0.000 0.859 306 L CB 1.198 43.222 42.059 -0.057 0.000 1.224 306 L HN 0.066 nan 8.230 nan 0.000 0.429 307 R N 4.229 124.870 120.500 0.236 0.000 2.298 307 R HA 0.360 4.672 4.340 -0.046 0.000 0.310 307 R C -2.421 174.050 176.300 0.286 0.000 1.068 307 R CA -1.516 54.717 56.100 0.220 0.000 0.957 307 R CB 1.055 31.430 30.300 0.126 0.000 1.003 307 R HN 0.183 nan 8.270 nan 0.000 0.454 308 P HA 0.115 nan 4.420 nan 0.000 0.280 308 P C -0.876 176.417 177.300 -0.011 0.000 1.244 308 P CA -0.289 62.842 63.100 0.053 0.000 0.784 308 P CB 1.282 33.026 31.700 0.074 0.000 0.913 319 c N 2.226 120.547 118.600 -0.465 0.000 2.456 319 c HA 0.750 5.292 4.570 -0.046 0.000 0.325 319 c C -0.774 172.971 174.090 -0.575 0.000 1.217 319 c CA -0.624 55.476 56.329 -0.382 0.000 1.687 319 c CB 0.209 42.598 42.510 -0.201 0.000 2.270 319 c HN 0.481 nan 8.230 nan 0.000 0.499 320 Y N 0.429 120.769 120.300 0.068 0.000 2.524 320 Y HA 0.545 5.067 4.550 -0.047 0.000 0.347 320 Y C 0.048 176.089 175.900 0.236 0.000 1.005 320 Y CA -0.796 57.398 58.100 0.157 0.000 1.025 320 Y CB 1.292 39.884 38.460 0.220 0.000 1.275 320 Y HN 0.488 nan 8.280 nan 0.000 0.460 321 K N 1.930 122.560 120.400 0.383 0.000 2.182 321 K HA 0.370 4.662 4.320 -0.046 0.000 0.262 321 K C -1.285 175.495 176.600 0.300 0.000 0.957 321 K CA -0.891 55.602 56.287 0.342 0.000 0.842 321 K CB 0.976 33.587 32.500 0.184 0.000 1.099 321 K HN 0.631 nan 8.250 nan 0.000 0.438 322 F N 3.097 122.975 119.950 -0.118 0.000 2.506 322 F HA 0.138 4.638 4.527 -0.046 0.000 0.369 322 F C 0.369 176.158 175.800 -0.017 0.000 1.114 322 F CA -0.267 57.575 58.000 -0.264 0.000 1.121 322 F CB 0.293 38.751 39.000 -0.903 0.000 1.104 322 F HN 0.586 nan 8.300 nan 0.000 0.564 323 A N 8.008 130.666 122.820 -0.270 0.000 2.929 323 A HA 0.408 4.700 4.320 -0.046 0.000 0.279 323 A C 0.028 177.429 177.584 -0.305 0.000 1.418 323 A CA -0.201 51.728 52.037 -0.180 0.000 1.035 323 A CB -1.178 17.805 19.000 -0.028 0.000 1.047 323 A HN 0.631 nan 8.150 nan 0.000 0.609 324 I N 1.032 121.238 120.570 -0.607 0.000 2.447 324 I HA 0.340 4.482 4.170 -0.046 0.000 0.287 324 I C -0.157 176.009 176.117 0.082 0.000 1.023 324 I CA -0.331 60.785 61.300 -0.306 0.000 1.083 324 I CB 2.358 40.097 38.000 -0.435 0.000 1.245 324 I HN 0.286 nan 8.210 nan 0.000 0.434 325 S N 4.366 120.086 115.700 0.033 0.000 2.599 325 S HA 0.589 5.031 4.470 -0.046 0.000 0.294 325 S C -0.755 173.547 174.600 -0.496 0.000 1.094 325 S CA -1.008 57.075 58.200 -0.195 0.000 0.931 325 S CB 1.806 64.926 63.200 -0.134 0.000 1.093 325 S HN 0.644 nan 8.310 nan 0.000 0.488 326 Q N 0.414 119.596 119.800 -1.030 0.000 2.368 326 Q HA 0.672 4.984 4.340 -0.046 0.000 0.237 326 Q C -0.404 175.424 176.000 -0.287 0.000 0.987 326 Q CA -0.602 54.762 55.803 -0.732 0.000 0.896 326 Q CB 0.933 29.185 28.738 -0.811 0.000 1.241 326 Q HN 0.655 nan 8.270 nan 0.000 0.485 327 S N -0.010 115.603 115.700 -0.144 0.000 2.546 327 S HA 0.372 4.814 4.470 -0.046 0.000 0.274 327 S C -0.322 174.245 174.600 -0.054 0.000 1.121 327 S CA -0.206 57.942 58.200 -0.087 0.000 0.887 327 S CB 1.747 64.906 63.200 -0.068 0.000 1.094 327 S HN 0.764 nan 8.310 nan 0.000 0.474 328 S N 1.087 116.750 115.700 -0.061 0.000 2.578 328 S HA 0.154 4.596 4.470 -0.046 0.000 0.231 328 S C 0.766 175.288 174.600 -0.130 0.000 0.994 328 S CA 0.396 58.559 58.200 -0.061 0.000 0.956 328 S CB -0.211 62.968 63.200 -0.035 0.000 0.870 328 S HN 0.929 nan 8.310 nan 0.000 0.494 329 T N -1.616 112.856 114.554 -0.137 0.000 3.252 329 T HA 0.631 4.953 4.350 -0.046 0.000 0.286 329 T C 0.893 175.463 174.700 -0.216 0.000 1.013 329 T CA 0.012 62.002 62.100 -0.184 0.000 0.914 329 T CB 0.111 68.892 68.868 -0.145 0.000 1.131 329 T HN 1.172 nan 8.240 nan 0.000 0.529 330 G N 1.174 109.865 108.800 -0.181 0.000 2.631 330 G HA2 -0.047 3.886 3.960 -0.046 0.000 0.504 330 G HA3 -0.047 3.886 3.960 -0.046 0.000 0.504 330 G C -0.466 174.392 174.900 -0.070 0.000 1.306 330 G CA -0.692 44.328 45.100 -0.133 0.000 0.897 330 G HN 0.430 nan 8.290 nan 0.000 0.520 331 T N 0.294 114.831 114.554 -0.028 0.000 2.870 331 T HA 0.454 4.776 4.350 -0.046 0.000 0.300 331 T C 0.432 175.113 174.700 -0.032 0.000 0.989 331 T CA 0.207 62.304 62.100 -0.005 0.000 1.139 331 T CB 1.167 70.050 68.868 0.026 0.000 0.920 331 T HN 1.103 nan 8.240 nan 0.000 0.537 332 V N 5.703 125.607 119.914 -0.017 0.000 2.304 332 V HA 0.271 4.363 4.120 -0.046 0.000 0.278 332 V C 0.201 176.313 176.094 0.030 0.000 1.018 332 V CA -0.623 61.675 62.300 -0.005 0.000 0.814 332 V CB 1.013 32.828 31.823 -0.014 0.000 1.021 332 V HN 0.920 nan 8.190 nan 0.000 0.440 333 M N 4.639 124.273 119.600 0.057 0.000 2.821 333 M HA 0.289 4.741 4.480 -0.046 0.000 0.305 333 M C 1.150 177.517 176.300 0.112 0.000 1.466 333 M CA 0.267 55.618 55.300 0.085 0.000 1.526 333 M CB 0.126 32.792 32.600 0.110 0.000 1.321 333 M HN 0.793 nan 8.290 nan 0.000 0.492 334 G N 0.829 109.683 108.800 0.090 0.000 2.485 334 G HA2 0.401 4.333 3.960 -0.046 0.000 0.260 334 G HA3 0.401 4.333 3.960 -0.046 0.000 0.260 334 G C 0.933 175.903 174.900 0.116 0.000 1.459 334 G CA 0.114 45.271 45.100 0.095 0.000 1.060 334 G HN 0.688 nan 8.290 nan 0.000 0.546 335 A N -1.577 121.316 122.820 0.121 0.000 1.972 335 A HA 0.034 4.326 4.320 -0.046 0.000 0.219 335 A C 2.544 180.203 177.584 0.124 0.000 1.169 335 A CA 1.830 53.957 52.037 0.150 0.000 0.635 335 A CB -0.681 18.463 19.000 0.241 0.000 0.810 335 A HN 0.447 nan 8.150 nan 0.000 0.446 336 V N 0.505 120.480 119.914 0.103 0.000 2.282 336 V HA -0.284 3.808 4.120 -0.046 0.000 0.249 336 V C 2.439 178.588 176.094 0.091 0.000 1.057 336 V CA 2.004 64.355 62.300 0.085 0.000 1.032 336 V CB -0.550 31.317 31.823 0.072 0.000 0.645 336 V HN 0.535 nan 8.190 nan 0.000 0.447 337 I N -0.844 119.802 120.570 0.127 0.000 2.193 337 I HA -0.193 3.949 4.170 -0.046 0.000 0.240 337 I C 2.405 178.687 176.117 0.275 0.000 1.084 337 I CA 1.838 63.261 61.300 0.205 0.000 1.365 337 I CB -0.937 37.180 38.000 0.195 0.000 1.064 337 I HN 0.306 nan 8.210 nan 0.000 0.410 338 M N -0.025 119.712 119.600 0.229 0.000 2.296 338 M HA -0.188 4.264 4.480 -0.046 0.000 0.265 338 M C 1.967 178.326 176.300 0.099 0.000 1.064 338 M CA 1.342 56.777 55.300 0.226 0.000 1.109 338 M CB -0.412 32.268 32.600 0.134 0.000 1.396 338 M HN 0.190 nan 8.290 nan 0.000 0.430 339 E N 0.110 120.326 120.200 0.027 0.000 2.204 339 E HA -0.125 4.197 4.350 -0.046 0.000 0.195 339 E C 1.986 178.510 176.600 -0.126 0.000 0.990 339 E CA 1.044 57.430 56.400 -0.023 0.000 0.821 339 E CB -0.121 29.594 29.700 0.025 0.000 0.750 339 E HN 0.596 nan 8.360 nan 0.000 0.477 340 G N -0.570 108.004 108.800 -0.377 0.000 2.712 340 G HA2 0.009 3.941 3.960 -0.046 0.000 0.212 340 G HA3 0.009 3.941 3.960 -0.046 0.000 0.212 340 G C 0.113 174.461 174.900 -0.920 0.000 1.142 340 G CA 0.071 44.701 45.100 -0.783 0.000 0.789 340 G HN 0.025 nan 8.290 nan 0.000 0.535 341 F N -2.523 117.459 119.950 0.053 0.000 2.603 341 F HA 0.459 4.958 4.527 -0.047 0.000 0.317 341 F C -0.867 174.992 175.800 0.099 0.000 1.066 341 F CA -1.778 56.267 58.000 0.076 0.000 0.941 341 F CB 1.421 40.517 39.000 0.160 0.000 1.291 341 F HN -0.139 nan 8.300 nan 0.000 0.472 342 Y N 2.537 122.911 120.300 0.124 0.000 2.452 342 Y HA 0.550 5.072 4.550 -0.047 0.000 0.348 342 Y C -0.726 175.046 175.900 -0.213 0.000 0.985 342 Y CA -1.296 56.780 58.100 -0.039 0.000 1.214 342 Y CB 0.443 38.873 38.460 -0.049 0.000 1.136 342 Y HN 0.291 nan 8.280 nan 0.000 0.523 343 V N 7.587 127.233 119.914 -0.447 0.000 2.350 343 V HA 0.322 4.414 4.120 -0.046 0.000 0.276 343 V C -0.451 175.067 176.094 -0.960 0.000 1.028 343 V CA -0.936 60.869 62.300 -0.824 0.000 0.860 343 V CB 1.175 32.576 31.823 -0.703 0.000 0.990 343 V HN 0.506 nan 8.190 nan 0.000 0.453 344 V N 5.804 125.070 119.914 -1.080 0.000 2.347 344 V HA 0.413 4.505 4.120 -0.046 0.000 0.280 344 V C -0.375 175.208 176.094 -0.853 0.000 1.021 344 V CA -0.335 61.460 62.300 -0.842 0.000 0.847 344 V CB 1.128 32.551 31.823 -0.666 0.000 0.990 344 V HN 0.714 nan 8.190 nan 0.000 0.444 345 F N 2.829 122.273 119.950 -0.844 0.000 2.499 345 F HA 0.278 4.779 4.527 -0.043 0.000 0.353 345 F C 0.865 176.349 175.800 -0.527 0.000 1.196 345 F CA -0.399 57.066 58.000 -0.893 0.000 1.244 345 F CB 0.419 38.359 39.000 -1.766 0.000 1.577 345 F HN 0.425 nan 8.300 nan 0.000 0.614 346 D N 2.941 123.253 120.400 -0.146 0.000 2.551 346 D HA 0.089 4.702 4.640 -0.046 0.000 0.223 346 D C 1.435 177.782 176.300 0.078 0.000 1.144 346 D CA 0.133 54.118 54.000 -0.025 0.000 1.025 346 D CB 0.224 41.011 40.800 -0.021 0.000 1.085 346 D HN 0.445 nan 8.370 nan 0.000 0.506 347 R N 1.420 122.006 120.500 0.143 0.000 2.096 347 R HA -0.115 4.197 4.340 -0.046 0.000 0.235 347 R C 2.128 178.559 176.300 0.218 0.000 1.127 347 R CA 1.426 57.697 56.100 0.285 0.000 0.968 347 R CB -0.060 30.440 30.300 0.333 0.000 0.861 347 R HN 0.329 nan 8.270 nan 0.000 0.440 348 A N 1.110 124.024 122.820 0.156 0.000 1.940 348 A HA -0.155 4.137 4.320 -0.046 0.000 0.219 348 A C 1.760 179.383 177.584 0.065 0.000 1.176 348 A CA 1.346 53.450 52.037 0.111 0.000 0.631 348 A CB -0.186 18.866 19.000 0.088 0.000 0.814 348 A HN 0.224 nan 8.150 nan 0.000 0.446 349 R N -1.792 118.729 120.500 0.035 0.000 2.509 349 R HA 0.220 4.532 4.340 -0.046 0.000 0.300 349 R C -0.096 176.213 176.300 0.015 0.000 0.985 349 R CA 0.049 56.144 56.100 -0.009 0.000 1.092 349 R CB 0.144 30.388 30.300 -0.094 0.000 1.237 349 R HN 0.446 nan 8.270 nan 0.000 0.546 350 K N 1.989 122.435 120.400 0.076 0.000 3.148 350 K HA -0.226 4.067 4.320 -0.046 0.000 0.267 350 K C -1.026 175.641 176.600 0.112 0.000 0.996 350 K CA 0.855 57.207 56.287 0.108 0.000 0.737 350 K CB -0.632 31.908 32.500 0.067 0.000 1.308 350 K HN 0.419 nan 8.250 nan 0.000 0.470 351 R N -0.530 120.037 120.500 0.111 0.000 2.739 351 R HA 0.640 4.952 4.340 -0.046 0.000 0.271 351 R C -0.845 175.518 176.300 0.105 0.000 1.010 351 R CA -1.139 55.039 56.100 0.130 0.000 0.897 351 R CB 1.154 31.511 30.300 0.094 0.000 1.236 351 R HN 0.051 nan 8.270 nan 0.000 0.466 352 I N 0.981 121.604 120.570 0.089 0.000 2.436 352 I HA 0.419 4.562 4.170 -0.046 0.000 0.289 352 I C 0.115 176.086 176.117 -0.244 0.000 1.010 352 I CA -0.736 60.436 61.300 -0.214 0.000 1.098 352 I CB 2.296 40.102 38.000 -0.324 0.000 1.266 352 I HN 0.863 nan 8.210 nan 0.000 0.434 353 G N 5.357 113.790 108.800 -0.612 0.000 2.389 353 G HA2 0.698 4.630 3.960 -0.046 0.000 0.317 353 G HA3 0.698 4.630 3.960 -0.046 0.000 0.317 353 G C -1.252 173.056 174.900 -0.987 0.000 1.137 353 G CA -0.192 44.326 45.100 -0.971 0.000 0.870 353 G HN 0.338 nan 8.290 nan 0.000 0.496 354 F N 0.499 120.083 119.950 -0.610 0.000 2.547 354 F HA 0.701 5.201 4.527 -0.046 0.000 0.316 354 F C 0.350 175.948 175.800 -0.336 0.000 1.121 354 F CA -0.539 57.211 58.000 -0.417 0.000 0.911 354 F CB 2.744 41.541 39.000 -0.339 0.000 1.179 354 F HN 0.721 nan 8.300 nan 0.000 0.443 355 A N 1.714 124.523 122.820 -0.019 0.000 2.539 355 A HA 0.750 5.042 4.320 -0.046 0.000 0.296 355 A C -1.344 176.419 177.584 0.298 0.000 1.073 355 A CA -0.857 51.229 52.037 0.081 0.000 0.700 355 A CB 1.189 20.109 19.000 -0.133 0.000 1.296 355 A HN 0.460 nan 8.150 nan 0.000 0.405 356 V N 1.771 121.863 119.914 0.296 0.000 2.557 356 V HA 0.164 4.256 4.120 -0.046 0.000 0.301 356 V C 1.248 177.459 176.094 0.196 0.000 1.026 356 V CA 0.428 62.859 62.300 0.219 0.000 1.137 356 V CB 0.918 32.799 31.823 0.097 0.000 0.917 356 V HN 0.910 nan 8.190 nan 0.000 0.484 357 S N 3.713 119.478 115.700 0.109 0.000 2.585 357 S HA 0.390 4.833 4.470 -0.046 0.000 0.273 357 S C 1.281 176.002 174.600 0.202 0.000 1.339 357 S CA -0.025 58.269 58.200 0.155 0.000 1.028 357 S CB 1.276 64.541 63.200 0.108 0.000 0.906 357 S HN 0.964 nan 8.310 nan 0.000 0.528 358 A N 2.056 124.946 122.820 0.118 0.000 2.067 358 A HA 0.052 4.344 4.320 -0.046 0.000 0.217 358 A C 1.377 179.014 177.584 0.088 0.000 1.156 358 A CA 0.897 52.986 52.037 0.086 0.000 0.683 358 A CB -0.721 18.278 19.000 -0.002 0.000 0.808 358 A HN 1.104 nan 8.150 nan 0.000 0.455 359 c N 0.233 118.883 118.600 0.083 0.000 2.878 359 c HA 0.652 5.194 4.570 -0.046 0.000 0.313 359 c C -0.116 174.010 174.090 0.060 0.000 1.397 359 c CA -0.798 55.552 56.329 0.036 0.000 1.636 359 c CB -1.771 40.744 42.510 0.008 0.000 2.075 359 c HN 0.556 nan 8.230 nan 0.000 0.518 360 H N -0.673 118.386 119.070 -0.019 0.000 2.538 360 H HA 0.658 5.186 4.556 -0.047 0.000 0.353 360 H C -1.107 174.158 175.328 -0.105 0.000 1.109 360 H CA -0.875 55.135 56.048 -0.063 0.000 1.192 360 H CB 1.608 31.318 29.762 -0.086 0.000 1.555 360 H HN 0.224 nan 8.280 nan 0.000 0.518 361 V N 5.909 125.672 119.914 -0.252 0.000 2.479 361 V HA 0.136 4.228 4.120 -0.046 0.000 0.281 361 V C 0.614 176.465 176.094 -0.406 0.000 1.031 361 V CA 0.012 62.060 62.300 -0.420 0.000 1.038 361 V CB -0.498 31.135 31.823 -0.317 0.000 0.981 361 V HN 0.929 nan 8.190 nan 0.000 0.478 362 H N 1.317 120.143 119.070 -0.408 0.000 2.928 362 H HA 0.553 5.081 4.556 -0.046 0.000 0.371 362 H C -0.900 174.248 175.328 -0.300 0.000 1.186 362 H CA -1.068 54.792 56.048 -0.314 0.000 1.134 362 H CB 2.021 31.614 29.762 -0.282 0.000 1.824 362 H HN 0.503 nan 8.280 nan 0.000 0.554 363 D N 0.325 120.691 120.400 -0.057 0.000 2.356 363 D HA -0.008 4.604 4.640 -0.046 0.000 0.258 363 D C 0.832 177.122 176.300 -0.016 0.000 1.279 363 D CA -0.119 53.838 54.000 -0.072 0.000 1.016 363 D CB 1.240 42.050 40.800 0.017 0.000 1.107 363 D HN 0.686 nan 8.370 nan 0.000 0.544 364 E N -0.903 119.263 120.200 -0.057 0.000 2.230 364 E HA -0.038 4.284 4.350 -0.046 0.000 0.192 364 E C 0.944 177.228 176.600 -0.526 0.000 0.987 364 E CA 0.663 56.882 56.400 -0.303 0.000 0.841 364 E CB 0.238 29.692 29.700 -0.409 0.000 0.783 364 E HN 0.338 nan 8.360 nan 0.000 0.481 365 F N -0.612 119.359 119.950 0.035 0.000 2.746 365 F HA 0.331 4.830 4.527 -0.046 0.000 0.320 365 F C 0.483 176.301 175.800 0.030 0.000 1.097 365 F CA -0.309 57.709 58.000 0.030 0.000 1.195 365 F CB 0.936 39.958 39.000 0.036 0.000 1.056 365 F HN -0.361 nan 8.300 nan 0.000 0.562 366 R N -0.233 120.361 120.500 0.157 0.000 2.673 366 R HA 0.659 4.971 4.340 -0.046 0.000 0.281 366 R C -1.064 175.283 176.300 0.078 0.000 0.991 366 R CA -0.462 55.706 56.100 0.115 0.000 0.896 366 R CB 2.358 32.732 30.300 0.123 0.000 1.201 366 R HN -0.127 nan 8.270 nan 0.000 0.457 367 T N 0.488 115.088 114.554 0.077 0.000 2.900 367 T HA 0.501 4.823 4.350 -0.046 0.000 0.295 367 T C -0.364 174.393 174.700 0.096 0.000 1.044 367 T CA -0.825 61.340 62.100 0.108 0.000 0.995 367 T CB 1.962 70.857 68.868 0.045 0.000 1.072 367 T HN 0.670 nan 8.240 nan 0.000 0.473 368 A N 1.597 124.472 122.820 0.093 0.000 2.462 368 A HA 0.677 4.970 4.320 -0.046 0.000 0.243 368 A C 0.351 177.927 177.584 -0.014 0.000 1.076 368 A CA -0.300 51.703 52.037 -0.056 0.000 0.773 368 A CB -0.314 18.468 19.000 -0.364 0.000 1.010 368 A HN 1.273 nan 8.150 nan 0.000 0.493 369 A N 1.593 124.496 122.820 0.137 0.000 2.475 369 A HA 0.646 4.938 4.320 -0.046 0.000 0.301 369 A C -1.007 176.654 177.584 0.128 0.000 1.059 369 A CA -0.456 51.653 52.037 0.121 0.000 0.710 369 A CB 1.595 20.628 19.000 0.055 0.000 1.288 369 A HN 1.248 nan 8.150 nan 0.000 0.408 370 V N 2.048 122.003 119.914 0.068 0.000 2.350 370 V HA 0.480 4.572 4.120 -0.046 0.000 0.285 370 V C -0.331 175.674 176.094 -0.149 0.000 1.014 370 V CA -0.240 62.017 62.300 -0.072 0.000 0.831 370 V CB 0.805 32.629 31.823 0.001 0.000 1.000 370 V HN 0.929 nan 8.190 nan 0.000 0.433 371 E N 2.592 122.631 120.200 -0.268 0.000 2.248 371 E HA 0.829 5.151 4.350 -0.046 0.000 0.267 371 E C 0.076 176.409 176.600 -0.446 0.000 0.877 371 E CA -0.510 55.745 56.400 -0.242 0.000 0.759 371 E CB 2.759 32.463 29.700 0.006 0.000 1.182 371 E HN 0.864 nan 8.360 nan 0.000 0.418 372 G N 1.947 110.323 108.800 -0.707 0.000 2.489 372 G HA2 0.406 4.339 3.960 -0.046 0.000 0.305 372 G HA3 0.406 4.339 3.960 -0.046 0.000 0.305 372 G C -2.853 171.812 174.900 -0.393 0.000 1.311 372 G CA -0.765 43.808 45.100 -0.878 0.000 0.813 372 G HN 0.377 nan 8.290 nan 0.000 0.480 373 P HA 0.723 nan 4.420 nan 0.000 0.277 373 P C -1.392 175.671 177.300 -0.394 0.000 1.271 373 P CA -0.336 62.699 63.100 -0.109 0.000 0.795 373 P CB 1.020 32.844 31.700 0.207 0.000 1.101 374 F N -1.836 118.147 119.950 0.055 0.000 2.603 374 F HA 0.355 4.854 4.527 -0.047 0.000 0.317 374 F C -0.169 175.666 175.800 0.058 0.000 1.066 374 F CA -1.023 57.013 58.000 0.060 0.000 0.941 374 F CB 1.954 41.017 39.000 0.105 0.000 1.291 374 F HN -0.097 nan 8.300 nan 0.000 0.472 375 V N 1.448 121.497 119.914 0.225 0.000 2.407 375 V HA 0.547 4.639 4.120 -0.046 0.000 0.278 375 V C -0.563 175.581 176.094 0.084 0.000 1.037 375 V CA -0.262 62.114 62.300 0.127 0.000 0.900 375 V CB 1.364 33.236 31.823 0.081 0.000 0.983 375 V HN 0.794 nan 8.190 nan 0.000 0.459 376 T N 6.221 120.813 114.554 0.064 0.000 2.937 376 T HA 0.539 4.861 4.350 -0.046 0.000 0.297 376 T C -0.437 174.277 174.700 0.024 0.000 0.991 376 T CA -0.457 61.654 62.100 0.018 0.000 0.990 376 T CB 1.143 70.010 68.868 -0.002 0.000 0.991 376 T HN 0.307 nan 8.240 nan 0.000 0.440 377 L N 2.373 123.602 121.223 0.010 0.000 2.399 377 L HA 0.376 4.688 4.340 -0.046 0.000 0.266 377 L C 0.216 177.092 176.870 0.011 0.000 1.114 377 L CA -0.605 54.242 54.840 0.013 0.000 0.804 377 L CB 0.325 42.387 42.059 0.006 0.000 1.146 377 L HN 0.749 nan 8.230 nan 0.000 0.451 378 D N 2.192 122.601 120.400 0.015 0.000 2.697 378 D HA -0.222 4.390 4.640 -0.046 0.000 0.235 378 D C 0.961 177.273 176.300 0.020 0.000 1.167 378 D CA 0.674 54.683 54.000 0.014 0.000 0.656 378 D CB -0.402 40.401 40.800 0.005 0.000 1.025 378 D HN 0.608 nan 8.370 nan 0.000 0.419 379 M N -0.384 119.234 119.600 0.030 0.000 2.254 379 M HA -0.110 4.343 4.480 -0.046 0.000 0.265 379 M C 2.076 178.402 176.300 0.045 0.000 1.066 379 M CA 1.048 56.372 55.300 0.039 0.000 1.123 379 M CB 0.017 32.648 32.600 0.050 0.000 1.388 379 M HN 0.018 nan 8.290 nan 0.000 0.425 380 E N 0.647 120.871 120.200 0.040 0.000 2.204 380 E HA -0.172 4.150 4.350 -0.046 0.000 0.194 380 E C 0.992 177.613 176.600 0.034 0.000 0.989 380 E CA 1.130 57.554 56.400 0.040 0.000 0.824 380 E CB -0.249 29.469 29.700 0.031 0.000 0.756 380 E HN 0.529 nan 8.360 nan 0.000 0.477 381 D N -0.369 120.046 120.400 0.025 0.000 2.348 381 D HA -0.073 4.539 4.640 -0.046 0.000 0.216 381 D C 1.472 177.790 176.300 0.030 0.000 0.970 381 D CA 0.382 54.392 54.000 0.018 0.000 0.889 381 D CB -0.135 40.669 40.800 0.006 0.000 0.912 381 D HN 0.146 nan 8.370 nan 0.000 0.524 382 c N 0.446 119.073 118.600 0.045 0.000 2.468 382 c HA 0.198 4.740 4.570 -0.046 0.000 0.277 382 c C 1.637 175.789 174.090 0.103 0.000 1.400 382 c CA -0.038 56.330 56.329 0.065 0.000 1.770 382 c CB -1.124 41.432 42.510 0.076 0.000 1.905 382 c HN 0.283 nan 8.230 nan 0.000 0.519 383 G N -1.142 107.718 108.800 0.102 0.000 2.432 383 G HA2 0.374 4.306 3.960 -0.046 0.000 0.257 383 G HA3 0.374 4.306 3.960 -0.046 0.000 0.257 383 G C -0.990 174.008 174.900 0.164 0.000 1.238 383 G CA 0.002 45.185 45.100 0.138 0.000 0.838 383 G HN 0.417 nan 8.290 nan 0.000 0.547 384 Y N 2.523 122.880 120.300 0.094 0.000 2.316 384 Y HA 0.292 4.814 4.550 -0.047 0.000 0.331 384 Y C 0.631 176.577 175.900 0.077 0.000 1.083 384 Y CA -0.449 57.711 58.100 0.100 0.000 1.206 384 Y CB 0.714 39.261 38.460 0.144 0.000 1.195 384 Y HN 0.495 nan 8.280 nan 0.000 0.497 385 N N 0.000 118.482 118.700 -0.363 0.000 1.763 385 N HA 0.000 4.712 4.740 -0.046 0.000 0.220 385 N CA 0.000 52.916 53.050 -0.224 0.000 0.885 385 N CB 0.000 38.382 38.487 -0.176 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667