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 2ntr_1_A DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGAWAGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAXXX XXXXXXXXXV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVE DVATSQDDcY 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 0.000 176.657 176.600 0.095 0.000 1.382 1 E CA 0.000 56.445 56.400 0.075 0.000 0.976 1 E CB 0.000 29.750 29.700 0.084 0.000 0.812 2 M N 1.063 120.711 119.600 0.080 0.000 2.465 2 M HA 0.151 4.629 4.480 -0.003 0.000 0.249 2 M C 0.696 177.030 176.300 0.058 0.000 1.130 2 M CA 0.362 55.715 55.300 0.088 0.000 1.067 2 M CB 0.929 33.586 32.600 0.095 0.000 1.394 2 M HN -0.190 nan 8.290 nan 0.000 0.483 3 V N 2.644 122.580 119.914 0.037 0.000 2.655 3 V HA -0.073 4.046 4.120 -0.003 0.000 0.300 3 V C 0.290 176.378 176.094 -0.010 0.000 1.044 3 V CA 0.571 62.880 62.300 0.015 0.000 1.095 3 V CB 0.387 32.211 31.823 0.002 0.000 0.952 3 V HN 0.522 nan 8.190 nan 0.000 0.485 4 D N 2.803 123.194 120.400 -0.014 0.000 2.945 4 D HA -0.167 4.471 4.640 -0.003 0.000 0.225 4 D C 0.893 177.153 176.300 -0.066 0.000 1.158 4 D CA 1.222 55.200 54.000 -0.036 0.000 0.805 4 D CB -1.026 39.746 40.800 -0.045 0.000 1.098 4 D HN 0.931 nan 8.370 nan 0.000 0.426 5 N N 0.125 118.801 118.700 -0.040 0.000 2.383 5 N HA -0.009 4.730 4.740 -0.003 0.000 0.192 5 N C 0.384 175.873 175.510 -0.034 0.000 1.141 5 N CA 0.224 53.248 53.050 -0.044 0.000 0.851 5 N CB 0.167 38.685 38.487 0.051 0.000 0.976 5 N HN 0.355 nan 8.380 nan 0.000 0.465 6 L N -0.097 121.096 121.223 -0.050 0.000 2.342 6 L HA 0.568 4.907 4.340 -0.003 0.000 0.271 6 L C 0.313 177.095 176.870 -0.147 0.000 1.008 6 L CA -0.886 53.904 54.840 -0.083 0.000 0.818 6 L CB 1.950 43.998 42.059 -0.019 0.000 1.296 6 L HN -0.066 nan 8.230 nan 0.000 0.427 7 R N 0.268 120.529 120.500 -0.399 0.000 2.888 7 R HA 0.843 5.181 4.340 -0.003 0.000 0.264 7 R C -0.484 175.427 176.300 -0.649 0.000 1.045 7 R CA -0.497 55.313 56.100 -0.484 0.000 0.962 7 R CB 2.330 32.299 30.300 -0.552 0.000 1.210 7 R HN 0.861 nan 8.270 nan 0.000 0.479 8 G N 0.859 109.428 108.800 -0.386 0.000 2.362 8 G HA2 -0.057 3.901 3.960 -0.003 0.000 0.517 8 G HA3 -0.057 3.901 3.960 -0.003 0.000 0.517 8 G C -1.660 172.893 174.900 -0.580 0.000 1.256 8 G CA -0.484 44.403 45.100 -0.355 0.000 1.027 8 G HN 0.686 nan 8.290 nan 0.000 0.491 9 K N -2.363 117.593 120.400 -0.739 0.000 2.548 9 K HA 0.740 5.058 4.320 -0.003 0.000 0.282 9 K C 1.304 177.574 176.600 -0.551 0.000 1.006 9 K CA 0.052 55.957 56.287 -0.637 0.000 0.892 9 K CB 1.308 33.686 32.500 -0.203 0.000 1.499 9 K HN 1.293 nan 8.250 nan 0.000 0.433 10 S N -0.222 115.398 115.700 -0.135 0.000 2.400 10 S HA -0.130 4.338 4.470 -0.003 0.000 0.232 10 S C 1.859 176.483 174.600 0.040 0.000 1.025 10 S CA 1.328 59.581 58.200 0.087 0.000 0.993 10 S CB -0.906 62.392 63.200 0.164 0.000 0.808 10 S HN 0.797 nan 8.310 nan 0.000 0.478 11 G N 0.412 109.218 108.800 0.010 0.000 2.421 11 G HA2 -0.015 3.944 3.960 -0.003 0.000 0.217 11 G HA3 -0.015 3.944 3.960 -0.003 0.000 0.217 11 G C 1.457 176.378 174.900 0.036 0.000 1.143 11 G CA 0.545 45.660 45.100 0.025 0.000 0.784 11 G HN 0.629 nan 8.290 nan 0.000 0.541 12 Q N -1.027 118.791 119.800 0.030 0.000 2.214 12 Q HA 0.391 4.730 4.340 -0.003 0.000 0.229 12 Q C 0.570 176.735 176.000 0.274 0.000 0.835 12 Q CA 0.227 56.101 55.803 0.120 0.000 0.953 12 Q CB 1.669 30.451 28.738 0.074 0.000 1.131 12 Q HN 0.461 nan 8.270 nan 0.000 0.501 13 G N 0.581 109.435 108.800 0.090 0.000 2.617 13 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.686 13 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.686 13 G C -1.480 173.385 174.900 -0.060 0.000 1.214 13 G CA -1.006 44.127 45.100 0.055 0.000 0.796 13 G HN 0.096 nan 8.290 nan 0.000 0.654 14 Y N 0.463 120.756 120.300 -0.013 0.000 2.360 14 Y HA 0.686 5.234 4.550 -0.003 0.000 0.337 14 Y C 0.680 176.536 175.900 -0.072 0.000 1.039 14 Y CA -0.226 57.830 58.100 -0.074 0.000 1.109 14 Y CB 1.746 40.152 38.460 -0.091 0.000 1.201 14 Y HN 0.789 nan 8.280 nan 0.000 0.458 15 Y N 0.354 120.700 120.300 0.077 0.000 2.545 15 Y HA 0.822 5.370 4.550 -0.003 0.000 0.348 15 Y C -1.677 174.249 175.900 0.043 0.000 1.002 15 Y CA -1.699 56.408 58.100 0.012 0.000 1.039 15 Y CB 0.961 39.456 38.460 0.058 0.000 1.271 15 Y HN 0.417 nan 8.280 nan 0.000 0.467 16 V N 1.871 121.898 119.914 0.189 0.000 2.864 16 V HA 0.438 4.556 4.120 -0.003 0.000 0.314 16 V C -0.743 175.451 176.094 0.167 0.000 1.073 16 V CA -0.861 61.512 62.300 0.121 0.000 0.956 16 V CB 2.042 33.878 31.823 0.021 0.000 1.023 16 V HN 0.957 nan 8.190 nan 0.000 0.435 17 E N 5.296 125.596 120.200 0.166 0.000 2.313 17 E HA 0.450 4.798 4.350 -0.003 0.000 0.276 17 E C -0.861 175.771 176.600 0.053 0.000 1.031 17 E CA -0.070 56.414 56.400 0.140 0.000 0.857 17 E CB 1.277 31.082 29.700 0.174 0.000 1.040 17 E HN 0.548 nan 8.360 nan 0.000 0.408 18 M N 1.722 121.338 119.600 0.027 0.000 2.327 18 M HA 0.222 4.700 4.480 -0.003 0.000 0.298 18 M C -0.700 175.602 176.300 0.002 0.000 1.065 18 M CA -0.813 54.470 55.300 -0.028 0.000 0.916 18 M CB 2.407 34.958 32.600 -0.081 0.000 1.630 18 M HN 0.430 nan 8.290 nan 0.000 0.442 19 T N 0.772 115.322 114.554 -0.006 0.000 2.758 19 T HA 0.697 5.046 4.350 -0.003 0.000 0.285 19 T C -0.353 174.362 174.700 0.025 0.000 0.981 19 T CA -0.762 61.343 62.100 0.009 0.000 0.965 19 T CB 0.814 69.683 68.868 0.002 0.000 0.927 19 T HN 0.582 nan 8.240 nan 0.000 0.448 20 V N 0.512 120.438 119.914 0.021 0.000 2.769 20 V HA 0.992 5.111 4.120 -0.003 0.000 0.312 20 V C 0.578 176.729 176.094 0.096 0.000 1.061 20 V CA 0.209 62.526 62.300 0.029 0.000 0.931 20 V CB 0.657 32.397 31.823 -0.138 0.000 1.010 20 V HN 1.777 nan 8.190 nan 0.000 0.433 21 G N 3.390 112.279 108.800 0.148 0.000 2.782 21 G HA2 0.100 4.058 3.960 -0.003 0.000 0.228 21 G HA3 0.100 4.058 3.960 -0.003 0.000 0.228 21 G C -0.306 174.669 174.900 0.125 0.000 1.372 21 G CA -0.256 44.958 45.100 0.190 0.000 0.862 21 G HN 2.115 nan 8.290 nan 0.000 0.547 22 S N 1.713 117.483 115.700 0.116 0.000 2.677 22 S HA 0.709 5.178 4.470 -0.003 0.000 0.283 22 S C -2.462 172.176 174.600 0.064 0.000 1.159 22 S CA -0.625 57.621 58.200 0.077 0.000 1.001 22 S CB 2.999 66.240 63.200 0.069 0.000 1.032 22 S HN 0.819 nan 8.310 nan 0.000 0.487 23 P HA 0.303 nan 4.420 nan 0.000 0.273 23 P C -2.847 174.481 177.300 0.046 0.000 1.250 23 P CA -1.546 61.577 63.100 0.039 0.000 0.793 23 P CB -1.099 30.616 31.700 0.024 0.000 1.011 24 P HA 0.037 nan 4.420 nan 0.000 0.261 24 P C -0.538 176.783 177.300 0.035 0.000 1.173 24 P CA 0.895 64.017 63.100 0.036 0.000 0.760 24 P CB 0.051 31.763 31.700 0.021 0.000 0.783 25 Q N 1.599 121.427 119.800 0.046 0.000 2.397 25 Q HA 0.260 4.598 4.340 -0.003 0.000 0.260 25 Q C -0.783 175.232 176.000 0.025 0.000 1.002 25 Q CA -0.338 55.490 55.803 0.042 0.000 0.716 25 Q CB 1.328 30.124 28.738 0.096 0.000 1.258 25 Q HN 0.335 nan 8.270 nan 0.000 0.477 26 T N 3.523 118.087 114.554 0.016 0.000 2.806 26 T HA 0.553 4.902 4.350 -0.003 0.000 0.290 26 T C -0.148 174.565 174.700 0.021 0.000 0.966 26 T CA -0.146 61.965 62.100 0.019 0.000 1.060 26 T CB 0.499 69.381 68.868 0.023 0.000 0.927 26 T HN 0.320 nan 8.240 nan 0.000 0.485 27 L N 3.008 124.249 121.223 0.030 0.000 2.327 27 L HA 0.504 4.842 4.340 -0.003 0.000 0.258 27 L C 0.105 177.015 176.870 0.067 0.000 1.024 27 L CA -1.117 53.744 54.840 0.036 0.000 0.825 27 L CB 2.013 44.087 42.059 0.024 0.000 1.386 27 L HN 0.547 nan 8.230 nan 0.000 0.417 28 N N 1.757 120.493 118.700 0.060 0.000 2.419 28 N HA 0.466 5.204 4.740 -0.003 0.000 0.264 28 N C -1.190 174.398 175.510 0.131 0.000 1.031 28 N CA -0.497 52.603 53.050 0.083 0.000 0.951 28 N CB 1.125 39.516 38.487 -0.161 0.000 1.101 28 N HN 0.230 nan 8.380 nan 0.000 0.488 29 I N 2.829 123.501 120.570 0.171 0.000 2.406 29 I HA 0.225 4.394 4.170 -0.003 0.000 0.290 29 I C 0.171 176.307 176.117 0.031 0.000 0.999 29 I CA -0.640 60.733 61.300 0.121 0.000 1.124 29 I CB 1.658 39.718 38.000 0.099 0.000 1.289 29 I HN 0.460 nan 8.210 nan 0.000 0.441 30 L N 6.298 127.398 121.223 -0.204 0.000 2.513 30 L HA 0.135 4.474 4.340 -0.003 0.000 0.272 30 L C -0.268 176.442 176.870 -0.268 0.000 1.187 30 L CA -0.001 54.545 54.840 -0.490 0.000 0.895 30 L CB 1.099 42.439 42.059 -1.199 0.000 1.147 30 L HN 0.285 nan 8.230 nan 0.000 0.483 31 V N 5.163 124.965 119.914 -0.187 0.000 2.405 31 V HA 0.070 4.189 4.120 -0.003 0.000 0.264 31 V C -0.149 175.836 176.094 -0.182 0.000 1.048 31 V CA -0.118 62.076 62.300 -0.177 0.000 0.966 31 V CB 1.165 32.906 31.823 -0.137 0.000 1.015 31 V HN 0.677 nan 8.190 nan 0.000 0.477 32 D N 2.816 123.106 120.400 -0.184 0.000 2.440 32 D HA 0.302 4.940 4.640 -0.003 0.000 0.252 32 D C 1.023 177.265 176.300 -0.097 0.000 1.180 32 D CA -0.235 53.683 54.000 -0.137 0.000 0.894 32 D CB 1.487 42.208 40.800 -0.133 0.000 1.111 32 D HN 0.597 nan 8.370 nan 0.000 0.544 33 T N -0.153 114.351 114.554 -0.083 0.000 3.129 33 T HA 0.163 4.511 4.350 -0.003 0.000 0.251 33 T C 1.527 176.338 174.700 0.185 0.000 1.117 33 T CA 0.063 62.164 62.100 0.003 0.000 1.034 33 T CB 0.390 69.140 68.868 -0.197 0.000 0.968 33 T HN 0.296 nan 8.240 nan 0.000 0.526 34 G N 0.904 109.774 108.800 0.118 0.000 3.088 34 G HA2 0.430 4.389 3.960 -0.003 0.000 0.217 34 G HA3 0.430 4.389 3.960 -0.003 0.000 0.217 34 G C 0.338 175.362 174.900 0.207 0.000 1.159 34 G CA 0.139 45.356 45.100 0.194 0.000 0.760 34 G HN 0.758 nan 8.290 nan 0.000 0.550 35 S N -1.924 113.846 115.700 0.116 0.000 2.705 35 S HA 0.647 5.115 4.470 -0.003 0.000 0.280 35 S C -0.075 174.571 174.600 0.076 0.000 1.174 35 S CA -0.284 57.990 58.200 0.123 0.000 0.823 35 S CB 1.810 65.155 63.200 0.242 0.000 1.162 35 S HN -0.064 nan 8.310 nan 0.000 0.487 36 S N 0.142 115.898 115.700 0.093 0.000 2.900 36 S HA 0.383 4.851 4.470 -0.003 0.000 0.253 36 S C -0.600 174.096 174.600 0.160 0.000 1.029 36 S CA -0.461 57.792 58.200 0.088 0.000 1.096 36 S CB -0.388 62.835 63.200 0.038 0.000 1.067 36 S HN 0.676 nan 8.310 nan 0.000 0.610 37 N N 1.337 120.173 118.700 0.227 0.000 2.399 37 N HA 0.475 5.214 4.740 -0.003 0.000 0.295 37 N C -1.307 174.414 175.510 0.352 0.000 1.048 37 N CA -0.447 52.781 53.050 0.296 0.000 0.886 37 N CB 1.103 39.807 38.487 0.363 0.000 1.185 37 N HN 0.300 nan 8.380 nan 0.000 0.487 38 F N 2.142 122.181 119.950 0.148 0.000 2.391 38 F HA 0.695 5.220 4.527 -0.003 0.000 0.359 38 F C -0.442 175.380 175.800 0.036 0.000 1.122 38 F CA -0.607 57.431 58.000 0.063 0.000 1.120 38 F CB 0.401 39.436 39.000 0.058 0.000 1.142 38 F HN 0.470 nan 8.300 nan 0.000 0.483 39 A N 5.654 128.289 122.820 -0.307 0.000 2.549 39 A HA 0.729 5.047 4.320 -0.003 0.000 0.297 39 A C -1.545 175.746 177.584 -0.489 0.000 1.061 39 A CA -0.508 51.202 52.037 -0.546 0.000 0.690 39 A CB 1.720 20.235 19.000 -0.809 0.000 1.287 39 A HN 1.071 nan 8.150 nan 0.000 0.402 40 V N -0.535 119.119 119.914 -0.433 0.000 2.841 40 V HA 0.911 5.030 4.120 -0.003 0.000 0.310 40 V C 0.363 176.442 176.094 -0.025 0.000 1.090 40 V CA -0.188 62.002 62.300 -0.184 0.000 0.930 40 V CB 1.261 32.919 31.823 -0.275 0.000 1.014 40 V HN 1.823 nan 8.190 nan 0.000 0.425 41 G N 2.090 110.956 108.800 0.110 0.000 2.305 41 G HA2 0.501 4.460 3.960 -0.003 0.000 0.243 41 G HA3 0.501 4.460 3.960 -0.003 0.000 0.243 41 G C 0.555 175.510 174.900 0.092 0.000 1.288 41 G CA 0.157 45.296 45.100 0.066 0.000 0.901 41 G HN 1.971 nan 8.290 nan 0.000 0.516 42 A N 1.455 124.308 122.820 0.056 0.000 2.606 42 A HA 0.784 5.102 4.320 -0.003 0.000 0.290 42 A C 0.717 178.246 177.584 -0.091 0.000 1.174 42 A CA 0.683 52.777 52.037 0.096 0.000 0.958 42 A CB 0.064 19.090 19.000 0.043 0.000 1.194 42 A HN 1.866 nan 8.150 nan 0.000 0.526 43 A N 0.454 123.031 122.820 -0.405 0.000 2.612 43 A HA 0.767 5.085 4.320 -0.003 0.000 0.293 43 A C -3.242 173.744 177.584 -0.997 0.000 1.075 43 A CA -1.425 50.155 52.037 -0.761 0.000 0.680 43 A CB 0.892 19.703 19.000 -0.316 0.000 1.279 43 A HN 0.045 nan 8.150 nan 0.000 0.411 44 P HA 0.183 nan 4.420 nan 0.000 0.266 44 P C -0.992 176.161 177.300 -0.245 0.000 1.195 44 P CA 0.661 63.447 63.100 -0.523 0.000 0.768 44 P CB 0.405 31.937 31.700 -0.279 0.000 0.838 45 H N 2.595 121.498 119.070 -0.278 0.000 3.029 45 H HA 0.212 4.767 4.556 -0.003 0.000 0.358 45 H C -2.142 173.038 175.328 -0.246 0.000 1.129 45 H CA -1.584 54.301 56.048 -0.273 0.000 1.230 45 H CB 2.107 31.666 29.762 -0.339 0.000 1.827 45 H HN 0.060 nan 8.280 nan 0.000 0.530 46 P HA -0.113 nan 4.420 nan 0.000 0.217 46 P C 0.949 178.310 177.300 0.103 0.000 1.151 46 P CA 1.541 64.500 63.100 -0.235 0.000 0.849 46 P CB -0.018 31.398 31.700 -0.473 0.000 0.787 47 F N -2.167 117.830 119.950 0.078 0.000 2.727 47 F HA 0.175 4.700 4.527 -0.003 0.000 0.302 47 F C 0.849 176.433 175.800 -0.360 0.000 1.097 47 F CA -0.597 57.330 58.000 -0.122 0.000 1.330 47 F CB 0.214 39.180 39.000 -0.058 0.000 1.084 47 F HN -0.207 nan 8.300 nan 0.000 0.578 48 L N 0.584 121.709 121.223 -0.163 0.000 2.296 48 L HA 0.305 4.643 4.340 -0.003 0.000 0.286 48 L C 0.924 177.653 176.870 -0.235 0.000 1.023 48 L CA -0.705 53.953 54.840 -0.302 0.000 0.812 48 L CB 1.232 43.088 42.059 -0.339 0.000 1.223 48 L HN 0.100 nan 8.230 nan 0.000 0.421 49 H N 3.074 122.111 119.070 -0.055 0.000 2.512 49 H HA 0.128 4.683 4.556 -0.003 0.000 0.279 49 H C 0.252 175.572 175.328 -0.014 0.000 0.999 49 H CA 0.463 56.495 56.048 -0.028 0.000 1.283 49 H CB 0.516 30.248 29.762 -0.050 0.000 1.421 49 H HN 0.568 nan 8.280 nan 0.000 0.554 50 R N -0.666 119.884 120.500 0.082 0.000 2.733 50 R HA 0.398 4.736 4.340 -0.003 0.000 0.272 50 R C -1.767 174.574 176.300 0.069 0.000 1.029 50 R CA -0.973 55.134 56.100 0.010 0.000 0.888 50 R CB 1.758 32.034 30.300 -0.040 0.000 1.251 50 R HN 0.022 nan 8.270 nan 0.000 0.464 51 Y N -2.275 118.006 120.300 -0.032 0.000 2.656 51 Y HA 0.481 5.029 4.550 -0.003 0.000 0.334 51 Y C -1.658 174.272 175.900 0.051 0.000 1.179 51 Y CA -1.672 56.413 58.100 -0.025 0.000 1.050 51 Y CB 0.656 39.077 38.460 -0.066 0.000 1.308 51 Y HN 0.589 nan 8.280 nan 0.000 0.456 52 Y N 2.810 123.153 120.300 0.072 0.000 2.496 52 Y HA 0.317 4.865 4.550 -0.003 0.000 0.334 52 Y C -0.446 175.466 175.900 0.019 0.000 1.080 52 Y CA -0.581 57.508 58.100 -0.020 0.000 1.355 52 Y CB 0.855 39.281 38.460 -0.057 0.000 1.193 52 Y HN 0.700 nan 8.280 nan 0.000 0.523 53 Q N 7.238 126.944 119.800 -0.156 0.000 2.506 53 Q HA 0.270 4.608 4.340 -0.003 0.000 0.242 53 Q C 0.944 176.653 176.000 -0.485 0.000 1.060 53 Q CA -0.416 55.237 55.803 -0.249 0.000 0.826 53 Q CB 0.932 29.577 28.738 -0.155 0.000 1.169 53 Q HN 0.808 nan 8.270 nan 0.000 0.521 54 R N 1.087 121.102 120.500 -0.808 0.000 2.105 54 R HA -0.214 4.124 4.340 -0.003 0.000 0.239 54 R C 2.187 178.255 176.300 -0.388 0.000 1.135 54 R CA 1.601 57.152 56.100 -0.916 0.000 0.967 54 R CB 0.059 29.628 30.300 -1.219 0.000 0.861 54 R HN 0.600 nan 8.270 nan 0.000 0.442 55 Q N 1.165 120.823 119.800 -0.236 0.000 2.226 55 Q HA -0.157 4.182 4.340 -0.003 0.000 0.204 55 Q C 1.691 177.656 176.000 -0.059 0.000 0.975 55 Q CA 1.508 57.254 55.803 -0.094 0.000 0.866 55 Q CB -0.238 28.462 28.738 -0.064 0.000 0.915 55 Q HN 0.442 nan 8.270 nan 0.000 0.440 56 L N 1.067 122.240 121.223 -0.083 0.000 2.554 56 L HA 0.153 4.492 4.340 -0.003 0.000 0.226 56 L C 1.102 177.970 176.870 -0.003 0.000 1.137 56 L CA 0.033 54.850 54.840 -0.038 0.000 0.863 56 L CB 0.122 42.153 42.059 -0.046 0.000 0.985 56 L HN 0.017 nan 8.230 nan 0.000 0.451 57 S N -0.306 115.396 115.700 0.003 0.000 2.420 57 S HA 0.145 4.614 4.470 -0.003 0.000 0.313 57 S C 1.289 175.957 174.600 0.113 0.000 1.079 57 S CA -0.429 57.821 58.200 0.083 0.000 1.104 57 S CB 1.045 64.337 63.200 0.153 0.000 0.969 57 S HN 0.334 nan 8.310 nan 0.000 0.471 58 S N 3.148 118.902 115.700 0.090 0.000 2.447 58 S HA -0.110 4.358 4.470 -0.003 0.000 0.233 58 S C 1.520 176.178 174.600 0.097 0.000 1.006 58 S CA 1.282 59.530 58.200 0.081 0.000 0.957 58 S CB -0.780 62.454 63.200 0.056 0.000 0.773 58 S HN 0.841 nan 8.310 nan 0.000 0.507 59 T N -2.492 112.136 114.554 0.123 0.000 3.107 59 T HA 0.212 4.561 4.350 -0.003 0.000 0.249 59 T C 0.228 175.022 174.700 0.155 0.000 1.096 59 T CA -0.552 61.618 62.100 0.117 0.000 1.012 59 T CB -0.665 68.268 68.868 0.108 0.000 0.977 59 T HN 0.427 nan 8.240 nan 0.000 0.527 60 Y N 3.093 123.441 120.300 0.081 0.000 2.425 60 Y HA 0.431 4.979 4.550 -0.003 0.000 0.331 60 Y C 0.115 176.054 175.900 0.066 0.000 1.157 60 Y CA -1.235 56.923 58.100 0.097 0.000 1.372 60 Y CB 0.470 38.975 38.460 0.077 0.000 1.253 60 Y HN 0.031 nan 8.280 nan 0.000 0.536 61 R N 5.046 125.093 120.500 -0.754 0.000 2.435 61 R HA 0.156 4.494 4.340 -0.003 0.000 0.308 61 R C -1.343 174.454 176.300 -0.839 0.000 0.975 61 R CA -0.928 54.825 56.100 -0.578 0.000 0.867 61 R CB 0.990 31.142 30.300 -0.247 0.000 1.171 61 R HN 0.668 nan 8.270 nan 0.000 0.470 62 D N 3.438 123.455 120.400 -0.638 0.000 2.383 62 D HA 0.025 4.663 4.640 -0.003 0.000 0.252 62 D C 0.770 176.995 176.300 -0.125 0.000 1.166 62 D CA 0.060 53.886 54.000 -0.291 0.000 0.879 62 D CB 1.213 42.018 40.800 0.007 0.000 1.164 62 D HN 0.504 nan 8.370 nan 0.000 0.462 63 L N 3.473 124.667 121.223 -0.047 0.000 2.599 63 L HA 0.092 4.430 4.340 -0.003 0.000 0.230 63 L C 0.898 177.779 176.870 0.018 0.000 1.141 63 L CA 0.015 54.850 54.840 -0.009 0.000 0.877 63 L CB -0.124 41.948 42.059 0.021 0.000 1.009 63 L HN 0.470 nan 8.230 nan 0.000 0.447 64 R N 0.298 120.817 120.500 0.032 0.000 3.525 64 R HA -0.202 4.137 4.340 -0.003 0.000 0.276 64 R C -0.085 176.241 176.300 0.043 0.000 1.116 64 R CA 0.725 56.848 56.100 0.039 0.000 0.745 64 R CB -1.595 28.719 30.300 0.023 0.000 1.185 64 R HN 0.263 nan 8.270 nan 0.000 0.454 65 K N -0.338 120.097 120.400 0.058 0.000 2.525 65 K HA 0.539 4.857 4.320 -0.003 0.000 0.254 65 K C -0.168 176.480 176.600 0.080 0.000 0.934 65 K CA -0.214 56.108 56.287 0.058 0.000 0.802 65 K CB 1.791 34.322 32.500 0.051 0.000 1.295 65 K HN 0.129 nan 8.250 nan 0.000 0.433 66 G N 1.122 109.967 108.800 0.075 0.000 2.502 66 G HA2 0.601 4.559 3.960 -0.003 0.000 0.305 66 G HA3 0.601 4.559 3.960 -0.003 0.000 0.305 66 G C -1.340 173.619 174.900 0.099 0.000 1.190 66 G CA -0.551 44.607 45.100 0.097 0.000 0.933 66 G HN 0.404 nan 8.290 nan 0.000 0.503 67 V N -0.009 119.982 119.914 0.129 0.000 2.932 67 V HA 0.682 4.801 4.120 -0.003 0.000 0.307 67 V C -2.073 174.043 176.094 0.036 0.000 1.147 67 V CA -0.948 61.402 62.300 0.084 0.000 0.951 67 V CB 1.962 33.855 31.823 0.117 0.000 1.031 67 V HN 0.798 nan 8.190 nan 0.000 0.426 68 Y N 5.121 125.275 120.300 -0.243 0.000 2.361 68 Y HA 0.785 5.333 4.550 -0.003 0.000 0.337 68 Y C -1.044 174.466 175.900 -0.650 0.000 0.965 68 Y CA -0.671 57.193 58.100 -0.394 0.000 1.091 68 Y CB 2.109 40.425 38.460 -0.240 0.000 1.182 68 Y HN 0.459 nan 8.280 nan 0.000 0.450 69 V N 9.037 127.953 119.914 -1.665 0.000 2.409 69 V HA 0.477 4.595 4.120 -0.003 0.000 0.290 69 V C -2.576 172.490 176.094 -1.713 0.000 1.017 69 V CA -1.540 59.784 62.300 -1.625 0.000 0.841 69 V CB 1.722 32.392 31.823 -1.922 0.000 1.003 69 V HN 0.664 nan 8.190 nan 0.000 0.426 70 P HA 0.587 nan 4.420 nan 0.000 0.301 70 P C -1.791 175.137 177.300 -0.621 0.000 1.337 70 P CA -0.525 62.100 63.100 -0.792 0.000 0.889 70 P CB 1.892 33.367 31.700 -0.376 0.000 1.050 71 Y N -0.576 119.626 120.300 -0.163 0.000 2.675 71 Y HA 0.319 4.867 4.550 -0.003 0.000 0.328 71 Y C 2.299 178.195 175.900 -0.006 0.000 1.092 71 Y CA -0.583 57.487 58.100 -0.049 0.000 1.190 71 Y CB 0.066 38.537 38.460 0.018 0.000 1.350 71 Y HN 0.178 nan 8.280 nan 0.000 0.525 72 T N -0.266 114.412 114.554 0.205 0.000 2.803 72 T HA -0.209 4.139 4.350 -0.003 0.000 0.269 72 T C 0.339 175.111 174.700 0.120 0.000 1.052 72 T CA 1.522 63.688 62.100 0.111 0.000 1.136 72 T CB -0.163 68.746 68.868 0.068 0.000 0.864 72 T HN 0.458 nan 8.240 nan 0.000 0.467 73 Q N -0.214 119.692 119.800 0.177 0.000 2.309 73 Q HA 0.480 4.818 4.340 -0.003 0.000 0.270 73 Q C -0.299 175.871 176.000 0.284 0.000 1.023 73 Q CA -0.214 55.696 55.803 0.179 0.000 0.758 73 Q CB 1.343 30.167 28.738 0.143 0.000 1.247 73 Q HN 0.400 nan 8.270 nan 0.000 0.455 74 G N 1.712 110.656 108.800 0.241 0.000 2.746 74 G HA2 0.253 4.211 3.960 -0.003 0.000 0.685 74 G HA3 0.253 4.211 3.960 -0.003 0.000 0.685 74 G C -1.099 173.893 174.900 0.153 0.000 1.350 74 G CA -0.425 44.850 45.100 0.292 0.000 0.837 74 G HN 1.297 nan 8.290 nan 0.000 0.564 75 A N 0.200 123.035 122.820 0.024 0.000 2.597 75 A HA 0.906 5.224 4.320 -0.003 0.000 0.292 75 A C -0.798 176.611 177.584 -0.293 0.000 1.057 75 A CA 0.292 52.099 52.037 -0.383 0.000 0.674 75 A CB 1.058 19.830 19.000 -0.380 0.000 1.278 75 A HN 2.414 nan 8.150 nan 0.000 0.416 76 W N -0.546 120.402 121.300 -0.586 0.000 3.075 76 W HA 0.818 5.477 4.660 -0.002 0.000 0.334 76 W C -0.746 175.597 176.519 -0.294 0.000 1.243 76 W CA -0.641 56.483 57.345 -0.369 0.000 1.170 76 W CB 1.418 30.610 29.460 -0.446 0.000 1.452 76 W HN 1.543 nan 8.180 nan 0.000 0.572 77 A N 1.048 124.091 122.820 0.372 0.000 2.386 77 A HA 0.976 5.294 4.320 -0.003 0.000 0.311 77 A C -0.454 177.396 177.584 0.442 0.000 1.068 77 A CA -0.050 52.200 52.037 0.355 0.000 0.743 77 A CB 1.674 20.856 19.000 0.304 0.000 1.258 77 A HN 1.413 nan 8.150 nan 0.000 0.429 78 G N 0.055 109.100 108.800 0.409 0.000 2.682 78 G HA2 0.608 4.566 3.960 -0.003 0.000 0.303 78 G HA3 0.608 4.566 3.960 -0.003 0.000 0.303 78 G C -1.616 173.419 174.900 0.225 0.000 1.341 78 G CA -0.662 44.615 45.100 0.294 0.000 0.784 78 G HN 0.693 nan 8.290 nan 0.000 0.497 79 E N -0.031 120.275 120.200 0.178 0.000 2.183 79 E HA 0.483 4.831 4.350 -0.003 0.000 0.271 79 E C -0.573 176.144 176.600 0.196 0.000 0.919 79 E CA -0.588 55.912 56.400 0.167 0.000 0.781 79 E CB 2.643 32.432 29.700 0.149 0.000 1.140 79 E HN 0.238 nan 8.360 nan 0.000 0.402 80 L N 1.850 123.180 121.223 0.178 0.000 2.395 80 L HA 0.624 4.963 4.340 -0.003 0.000 0.269 80 L C 0.674 177.652 176.870 0.180 0.000 1.133 80 L CA 0.001 54.946 54.840 0.174 0.000 0.812 80 L CB 1.003 43.141 42.059 0.133 0.000 1.125 80 L HN 0.753 nan 8.230 nan 0.000 0.452 81 G N 0.298 109.209 108.800 0.185 0.000 2.489 81 G HA2 0.559 4.518 3.960 -0.003 0.000 0.305 81 G HA3 0.559 4.518 3.960 -0.003 0.000 0.305 81 G C -1.325 173.641 174.900 0.111 0.000 1.311 81 G CA -0.034 45.119 45.100 0.088 0.000 0.813 81 G HN 0.599 nan 8.290 nan 0.000 0.480 82 T N -2.010 112.548 114.554 0.008 0.000 2.903 82 T HA 0.764 5.112 4.350 -0.003 0.000 0.299 82 T C -1.653 173.138 174.700 0.151 0.000 1.093 82 T CA -0.619 61.541 62.100 0.101 0.000 1.002 82 T CB 2.964 71.860 68.868 0.047 0.000 1.127 82 T HN 0.730 nan 8.240 nan 0.000 0.488 83 D N 0.063 120.593 120.400 0.216 0.000 2.671 83 D HA 0.335 4.974 4.640 -0.003 0.000 0.273 83 D C -0.892 175.522 176.300 0.190 0.000 1.264 83 D CA -0.675 53.471 54.000 0.243 0.000 0.788 83 D CB 1.781 42.819 40.800 0.396 0.000 1.324 83 D HN 0.709 nan 8.370 nan 0.000 0.424 84 L N 0.848 122.167 121.223 0.160 0.000 2.416 84 L HA 0.480 4.819 4.340 -0.003 0.000 0.272 84 L C -0.152 176.801 176.870 0.139 0.000 1.161 84 L CA -0.429 54.486 54.840 0.125 0.000 0.845 84 L CB 0.903 43.019 42.059 0.095 0.000 1.119 84 L HN 0.085 nan 8.230 nan 0.000 0.464 85 V N 2.065 122.065 119.914 0.143 0.000 2.760 85 V HA 0.530 4.648 4.120 -0.003 0.000 0.309 85 V C -0.368 175.795 176.094 0.116 0.000 1.077 85 V CA -0.440 61.948 62.300 0.146 0.000 0.910 85 V CB 2.083 34.047 31.823 0.235 0.000 1.008 85 V HN 0.840 nan 8.190 nan 0.000 0.424 86 S N 3.786 119.521 115.700 0.058 0.000 2.595 86 S HA 0.749 5.217 4.470 -0.003 0.000 0.281 86 S C -0.856 173.739 174.600 -0.009 0.000 1.117 86 S CA -0.585 57.636 58.200 0.036 0.000 0.873 86 S CB 2.033 65.242 63.200 0.015 0.000 1.108 86 S HN 0.571 nan 8.310 nan 0.000 0.477 87 I N 2.744 123.307 120.570 -0.012 0.000 2.437 87 I HA 0.278 4.446 4.170 -0.003 0.000 0.279 87 I C -2.001 174.080 176.117 -0.060 0.000 1.028 87 I CA -2.252 59.026 61.300 -0.038 0.000 1.142 87 I CB 1.773 39.759 38.000 -0.023 0.000 1.266 87 I HN 0.389 nan 8.210 nan 0.000 0.461 88 P HA -0.218 nan 4.420 nan 0.000 0.217 88 P C 0.744 177.803 177.300 -0.402 0.000 1.158 88 P CA 1.715 64.634 63.100 -0.302 0.000 0.887 88 P CB 0.031 31.471 31.700 -0.433 0.000 0.792 89 H N -1.908 117.174 119.070 0.019 0.000 2.488 89 H HA 0.463 5.017 4.556 -0.003 0.000 0.294 89 H C 1.162 176.505 175.328 0.025 0.000 1.088 89 H CA 0.224 56.285 56.048 0.022 0.000 1.086 89 H CB -0.010 29.765 29.762 0.021 0.000 1.569 89 H HN 0.141 nan 8.280 nan 0.000 0.548 90 G N 1.250 110.092 108.800 0.069 0.000 3.211 90 G HA2 0.288 4.246 3.960 -0.003 0.000 0.167 90 G HA3 0.288 4.246 3.960 -0.003 0.000 0.167 90 G C -2.374 172.558 174.900 0.053 0.000 1.212 90 G CA -1.157 43.984 45.100 0.069 0.000 0.928 90 G HN -0.058 nan 8.290 nan 0.000 0.607 91 P HA 0.084 nan 4.420 nan 0.000 0.269 91 P C -0.817 176.494 177.300 0.018 0.000 1.215 91 P CA -0.186 62.935 63.100 0.035 0.000 0.780 91 P CB 0.844 32.556 31.700 0.021 0.000 0.898 92 N N 1.817 120.526 118.700 0.016 0.000 3.124 92 N HA 0.241 4.980 4.740 -0.003 0.000 0.284 92 N C -0.547 174.965 175.510 0.005 0.000 1.209 92 N CA -0.274 52.781 53.050 0.008 0.000 1.149 92 N CB -0.972 37.521 38.487 0.010 0.000 1.434 92 N HN 0.245 nan 8.380 nan 0.000 0.529 93 V N -1.727 118.188 119.914 0.001 0.000 3.232 93 V HA 0.740 4.858 4.120 -0.003 0.000 0.303 93 V C -0.437 175.657 176.094 -0.000 0.000 1.311 93 V CA -0.812 61.485 62.300 -0.005 0.000 1.061 93 V CB 1.865 33.674 31.823 -0.024 0.000 1.085 93 V HN 0.106 nan 8.190 nan 0.000 0.447 94 T N 1.530 116.082 114.554 -0.002 0.000 2.991 94 T HA 0.752 5.101 4.350 -0.003 0.000 0.303 94 T C -0.635 174.063 174.700 -0.004 0.000 1.015 94 T CA -0.186 61.921 62.100 0.012 0.000 1.007 94 T CB 1.409 70.289 68.868 0.020 0.000 1.034 94 T HN 1.740 nan 8.240 nan 0.000 0.446 95 V N 1.141 121.056 119.914 0.002 0.000 3.102 95 V HA 0.776 4.894 4.120 -0.003 0.000 0.312 95 V C -0.501 175.607 176.094 0.023 0.000 1.135 95 V CA -1.581 60.700 62.300 -0.032 0.000 1.022 95 V CB 2.086 33.819 31.823 -0.150 0.000 1.056 95 V HN 0.843 nan 8.190 nan 0.000 0.436 96 R N 1.818 122.325 120.500 0.011 0.000 2.207 96 R HA 0.792 5.130 4.340 -0.003 0.000 0.334 96 R C -0.284 176.052 176.300 0.061 0.000 1.013 96 R CA 0.313 56.445 56.100 0.054 0.000 0.858 96 R CB 0.820 31.142 30.300 0.037 0.000 1.094 96 R HN 1.263 nan 8.270 nan 0.000 0.457 97 A N 4.032 126.940 122.820 0.146 0.000 2.386 97 A HA 0.450 4.768 4.320 -0.003 0.000 0.308 97 A C -0.917 176.816 177.584 0.248 0.000 1.128 97 A CA -1.057 51.100 52.037 0.199 0.000 0.789 97 A CB 1.201 20.418 19.000 0.362 0.000 1.325 97 A HN 0.774 nan 8.150 nan 0.000 0.437 98 N N 0.275 119.122 118.700 0.245 0.000 2.518 98 N HA 0.432 5.170 4.740 -0.003 0.000 0.266 98 N C -0.913 174.783 175.510 0.309 0.000 1.196 98 N CA 0.621 53.808 53.050 0.229 0.000 0.947 98 N CB 0.591 39.194 38.487 0.193 0.000 1.098 98 N HN 0.509 nan 8.380 nan 0.000 0.450 99 I N 0.729 121.425 120.570 0.210 0.000 2.571 99 I HA 0.343 4.512 4.170 -0.003 0.000 0.289 99 I C -0.468 175.679 176.117 0.051 0.000 1.115 99 I CA -1.004 60.316 61.300 0.032 0.000 1.045 99 I CB 1.996 39.970 38.000 -0.042 0.000 1.238 99 I HN 0.340 nan 8.210 nan 0.000 0.424 100 A N 4.535 127.319 122.820 -0.060 0.000 2.274 100 A HA 0.831 5.149 4.320 -0.003 0.000 0.309 100 A C 0.055 177.581 177.584 -0.097 0.000 1.226 100 A CA -0.476 51.571 52.037 0.017 0.000 0.853 100 A CB 0.907 19.974 19.000 0.113 0.000 1.146 100 A HN 0.824 nan 8.150 nan 0.000 0.518 101 A N 3.713 126.558 122.820 0.042 0.000 2.316 101 A HA 0.560 4.878 4.320 -0.003 0.000 0.311 101 A C -0.014 177.569 177.584 -0.002 0.000 1.339 101 A CA -0.365 51.699 52.037 0.045 0.000 0.960 101 A CB -0.401 18.642 19.000 0.071 0.000 1.152 101 A HN 0.759 nan 8.150 nan 0.000 0.547 102 I N 3.513 124.029 120.570 -0.091 0.000 2.505 102 I HA 0.044 4.212 4.170 -0.003 0.000 0.287 102 I C 1.557 177.717 176.117 0.070 0.000 1.104 102 I CA 0.325 61.600 61.300 -0.040 0.000 1.387 102 I CB 0.937 38.867 38.000 -0.117 0.000 1.404 102 I HN 0.839 nan 8.210 nan 0.000 0.528 103 T N 0.823 115.443 114.554 0.109 0.000 2.990 103 T HA 0.230 4.578 4.350 -0.003 0.000 0.249 103 T C 0.455 175.222 174.700 0.111 0.000 1.039 103 T CA -0.028 62.117 62.100 0.076 0.000 1.036 103 T CB 0.391 69.296 68.868 0.061 0.000 0.994 103 T HN 0.453 nan 8.240 nan 0.000 0.489 104 E N 0.741 121.048 120.200 0.178 0.000 2.366 104 E HA 0.639 4.988 4.350 -0.003 0.000 0.278 104 E C -1.436 175.319 176.600 0.259 0.000 0.923 104 E CA -0.427 56.090 56.400 0.194 0.000 0.761 104 E CB 2.394 32.185 29.700 0.151 0.000 1.231 104 E HN 0.362 nan 8.360 nan 0.000 0.443 105 S N 1.520 117.380 115.700 0.266 0.000 2.588 105 S HA 0.707 5.175 4.470 -0.003 0.000 0.269 105 S C -1.698 173.044 174.600 0.235 0.000 1.157 105 S CA -1.055 57.305 58.200 0.266 0.000 0.824 105 S CB 1.753 65.134 63.200 0.301 0.000 1.126 105 S HN 0.354 nan 8.310 nan 0.000 0.464 106 D N 0.310 120.833 120.400 0.206 0.000 2.686 106 D HA 0.417 5.055 4.640 -0.003 0.000 0.249 106 D C -0.848 175.575 176.300 0.205 0.000 1.260 106 D CA -0.400 53.710 54.000 0.183 0.000 0.910 106 D CB 0.841 41.725 40.800 0.140 0.000 1.323 106 D HN 0.712 nan 8.370 nan 0.000 0.561 107 K N 2.280 122.809 120.400 0.215 0.000 3.035 107 K HA -0.252 4.066 4.320 -0.003 0.000 0.262 107 K C -0.050 176.713 176.600 0.272 0.000 1.024 107 K CA 0.528 56.947 56.287 0.221 0.000 0.748 107 K CB -1.168 31.437 32.500 0.176 0.000 1.247 107 K HN 0.443 nan 8.250 nan 0.000 0.482 108 F N 0.143 120.134 119.950 0.069 0.000 2.482 108 F HA 0.283 4.808 4.527 -0.003 0.000 0.278 108 F C 0.632 176.386 175.800 -0.076 0.000 0.969 108 F CA -0.142 57.854 58.000 -0.007 0.000 1.223 108 F CB 0.210 39.124 39.000 -0.144 0.000 1.140 108 F HN -0.054 nan 8.300 nan 0.000 0.672 109 F N 2.079 121.900 119.950 -0.216 0.000 2.506 109 F HA 0.248 4.774 4.527 -0.003 0.000 0.351 109 F C 0.080 175.720 175.800 -0.266 0.000 1.136 109 F CA 0.097 57.763 58.000 -0.558 0.000 1.298 109 F CB 0.195 38.884 39.000 -0.518 0.000 1.145 109 F HN -0.235 nan 8.300 nan 0.000 0.593 110 I N 2.375 122.712 120.570 -0.390 0.000 2.406 110 I HA 0.144 4.312 4.170 -0.003 0.000 0.290 110 I C -0.059 175.734 176.117 -0.540 0.000 0.999 110 I CA -0.644 60.451 61.300 -0.341 0.000 1.124 110 I CB 1.482 39.293 38.000 -0.314 0.000 1.289 110 I HN 0.588 nan 8.210 nan 0.000 0.441 111 N N 4.514 122.645 118.700 -0.949 0.000 2.411 111 N HA 0.048 4.786 4.740 -0.003 0.000 0.261 111 N C 1.086 176.287 175.510 -0.515 0.000 1.248 111 N CA 1.103 53.493 53.050 -1.100 0.000 0.885 111 N CB 0.481 38.090 38.487 -1.462 0.000 1.062 111 N HN 0.999 nan 8.380 nan 0.000 0.471 112 G N 1.647 110.234 108.800 -0.354 0.000 2.179 112 G HA2 -0.351 3.608 3.960 -0.003 0.000 0.260 112 G HA3 -0.351 3.608 3.960 -0.003 0.000 0.260 112 G C 0.901 175.708 174.900 -0.155 0.000 0.977 112 G CA 0.641 45.630 45.100 -0.185 0.000 0.641 112 G HN 0.755 nan 8.290 nan 0.000 0.533 113 S N -0.028 115.510 115.700 -0.271 0.000 2.453 113 S HA 0.041 4.509 4.470 -0.003 0.000 0.231 113 S C 1.376 175.877 174.600 -0.164 0.000 1.005 113 S CA 1.320 59.388 58.200 -0.221 0.000 0.949 113 S CB -0.180 62.692 63.200 -0.548 0.000 0.774 113 S HN 1.579 nan 8.310 nan 0.000 0.510 114 N N 0.507 119.053 118.700 -0.258 0.000 2.878 114 N HA -0.120 4.618 4.740 -0.003 0.000 0.247 114 N C -0.430 174.806 175.510 -0.456 0.000 1.021 114 N CA 1.461 54.368 53.050 -0.239 0.000 0.873 114 N CB -1.831 36.573 38.487 -0.139 0.000 1.128 114 N HN 0.884 nan 8.380 nan 0.000 0.571 115 W N -0.454 120.591 121.300 -0.424 0.000 2.627 115 W HA 0.674 5.332 4.660 -0.003 0.000 0.339 115 W C 0.107 176.532 176.519 -0.157 0.000 1.058 115 W CA -0.661 56.458 57.345 -0.378 0.000 1.223 115 W CB 0.503 29.806 29.460 -0.261 0.000 1.389 115 W HN -0.004 nan 8.180 nan 0.000 0.541 116 E N 1.366 121.693 120.200 0.211 0.000 2.583 116 E HA 0.367 4.715 4.350 -0.003 0.000 0.213 116 E C 0.563 177.366 176.600 0.340 0.000 0.989 116 E CA -0.064 56.395 56.400 0.099 0.000 0.991 116 E CB 1.376 31.056 29.700 -0.032 0.000 1.040 116 E HN 0.635 nan 8.360 nan 0.000 0.481 117 G N 0.336 109.442 108.800 0.510 0.000 2.606 117 G HA2 0.616 4.574 3.960 -0.003 0.000 0.300 117 G HA3 0.616 4.574 3.960 -0.003 0.000 0.300 117 G C -1.844 173.218 174.900 0.270 0.000 1.360 117 G CA -0.684 44.636 45.100 0.367 0.000 0.783 117 G HN 0.070 nan 8.290 nan 0.000 0.484 118 I N -0.390 120.283 120.570 0.172 0.000 2.619 118 I HA 0.634 4.802 4.170 -0.003 0.000 0.292 118 I C -1.699 174.526 176.117 0.180 0.000 1.100 118 I CA -1.170 60.180 61.300 0.083 0.000 1.043 118 I CB 2.136 40.253 38.000 0.195 0.000 1.239 118 I HN 0.468 nan 8.210 nan 0.000 0.420 119 L N 7.823 129.081 121.223 0.057 0.000 2.313 119 L HA 0.627 4.965 4.340 -0.003 0.000 0.273 119 L C 0.046 176.909 176.870 -0.013 0.000 1.028 119 L CA -0.066 54.786 54.840 0.021 0.000 0.871 119 L CB 0.912 42.836 42.059 -0.224 0.000 1.242 119 L HN 0.634 nan 8.230 nan 0.000 0.434 120 G N 5.095 113.953 108.800 0.097 0.000 2.360 120 G HA2 0.357 4.316 3.960 -0.003 0.000 0.279 120 G HA3 0.357 4.316 3.960 -0.003 0.000 0.279 120 G C 0.444 175.363 174.900 0.033 0.000 1.189 120 G CA -0.360 44.787 45.100 0.078 0.000 0.941 120 G HN 0.733 nan 8.290 nan 0.000 0.445 121 L N 2.029 123.228 121.223 -0.039 0.000 2.607 121 L HA 0.267 4.606 4.340 -0.003 0.000 0.228 121 L C 1.848 178.721 176.870 0.005 0.000 1.123 121 L CA -0.160 54.628 54.840 -0.087 0.000 0.890 121 L CB -0.042 41.789 42.059 -0.380 0.000 1.103 121 L HN 0.582 nan 8.230 nan 0.000 0.468 122 A N -0.869 121.936 122.820 -0.025 0.000 2.250 122 A HA 0.410 4.728 4.320 -0.003 0.000 0.283 122 A C -0.607 176.770 177.584 -0.344 0.000 1.206 122 A CA -0.211 51.647 52.037 -0.298 0.000 0.840 122 A CB 0.054 18.949 19.000 -0.175 0.000 1.220 122 A HN 0.104 nan 8.150 nan 0.000 0.505 123 Y N -1.344 118.857 120.300 -0.166 0.000 2.298 123 Y HA 0.377 4.925 4.550 -0.002 0.000 0.329 123 Y C 1.712 177.601 175.900 -0.017 0.000 1.293 123 Y CA 0.303 58.368 58.100 -0.059 0.000 1.388 123 Y CB 0.641 39.066 38.460 -0.059 0.000 1.309 123 Y HN 0.674 nan 8.280 nan 0.000 0.544 124 A N 0.558 123.498 122.820 0.201 0.000 2.024 124 A HA -0.241 4.077 4.320 -0.003 0.000 0.220 124 A C 2.006 179.645 177.584 0.092 0.000 1.164 124 A CA 1.909 54.019 52.037 0.121 0.000 0.643 124 A CB -0.792 18.273 19.000 0.109 0.000 0.806 124 A HN 0.964 nan 8.150 nan 0.000 0.451 125 E N 0.102 120.369 120.200 0.111 0.000 2.130 125 E HA -0.198 4.151 4.350 -0.003 0.000 0.196 125 E C 1.529 178.176 176.600 0.078 0.000 0.998 125 E CA 1.588 58.044 56.400 0.093 0.000 0.806 125 E CB -0.248 29.529 29.700 0.128 0.000 0.738 125 E HN 0.849 nan 8.360 nan 0.000 0.459 126 I N -2.498 118.088 120.570 0.028 0.000 3.904 126 I HA 0.388 4.557 4.170 -0.003 0.000 0.333 126 I C 0.491 176.585 176.117 -0.038 0.000 1.361 126 I CA -0.588 60.678 61.300 -0.058 0.000 1.116 126 I CB 0.361 38.158 38.000 -0.338 0.000 1.028 126 I HN -0.100 nan 8.210 nan 0.000 0.398 127 A N 1.964 124.790 122.820 0.010 0.000 2.351 127 A HA 0.631 4.949 4.320 -0.003 0.000 0.257 127 A C 0.122 177.712 177.584 0.009 0.000 1.087 127 A CA -0.389 51.666 52.037 0.028 0.000 0.798 127 A CB 0.482 19.520 19.000 0.064 0.000 1.033 127 A HN 0.378 nan 8.150 nan 0.000 0.488 128 R N 1.188 121.685 120.500 -0.004 0.000 2.664 128 R HA 0.357 4.695 4.340 -0.003 0.000 0.286 128 R C -2.347 173.959 176.300 0.009 0.000 0.967 128 R CA -1.955 54.124 56.100 -0.035 0.000 0.933 128 R CB 0.912 31.128 30.300 -0.140 0.000 1.146 128 R HN 0.396 nan 8.270 nan 0.000 0.468 129 P HA -0.120 nan 4.420 nan 0.000 0.220 129 P C -0.630 176.674 177.300 0.007 0.000 1.148 129 P CA 1.318 64.420 63.100 0.003 0.000 0.803 129 P CB 0.348 32.059 31.700 0.018 0.000 0.782 130 D N -3.954 116.458 120.400 0.020 0.000 2.768 130 D HA 0.070 4.708 4.640 -0.003 0.000 0.327 130 D C -0.390 175.930 176.300 0.033 0.000 1.302 130 D CA -0.677 53.336 54.000 0.022 0.000 0.897 130 D CB -0.448 40.364 40.800 0.020 0.000 1.420 130 D HN -0.247 nan 8.370 nan 0.000 0.494 131 D N -0.844 119.576 120.400 0.033 0.000 2.392 131 D HA -0.089 4.549 4.640 -0.003 0.000 0.228 131 D C 1.178 177.504 176.300 0.043 0.000 1.003 131 D CA 0.869 54.894 54.000 0.042 0.000 0.917 131 D CB -0.392 40.431 40.800 0.039 0.000 0.890 131 D HN 0.291 nan 8.370 nan 0.000 0.532 132 S N -0.708 115.015 115.700 0.038 0.000 2.501 132 S HA 0.012 4.480 4.470 -0.003 0.000 0.220 132 S C 0.834 175.462 174.600 0.047 0.000 0.997 132 S CA -0.595 57.628 58.200 0.037 0.000 0.919 132 S CB -0.422 62.795 63.200 0.029 0.000 0.778 132 S HN 0.216 nan 8.310 nan 0.000 0.523 133 L N 3.418 124.675 121.223 0.058 0.000 2.334 133 L HA 0.369 4.708 4.340 -0.003 0.000 0.286 133 L C 0.201 177.123 176.870 0.086 0.000 1.108 133 L CA -0.193 54.692 54.840 0.075 0.000 0.875 133 L CB 0.015 42.126 42.059 0.087 0.000 1.246 133 L HN 0.287 nan 8.230 nan 0.000 0.439 134 E N 6.200 126.447 120.200 0.078 0.000 2.585 134 E HA 0.040 4.388 4.350 -0.003 0.000 0.252 134 E C -2.128 174.535 176.600 0.106 0.000 0.981 134 E CA -1.262 55.185 56.400 0.078 0.000 0.943 134 E CB 0.552 30.282 29.700 0.050 0.000 0.923 134 E HN 0.427 nan 8.360 nan 0.000 0.486 135 P HA -0.027 nan 4.420 nan 0.000 0.272 135 P C -0.042 177.347 177.300 0.149 0.000 1.230 135 P CA -0.225 62.968 63.100 0.156 0.000 0.788 135 P CB 0.376 32.158 31.700 0.136 0.000 0.949 136 F N 1.372 121.355 119.950 0.055 0.000 2.091 136 F HA -0.233 4.293 4.527 -0.003 0.000 0.299 136 F C 1.970 177.743 175.800 -0.045 0.000 1.103 136 F CA 1.584 59.562 58.000 -0.037 0.000 1.228 136 F CB -0.715 38.167 39.000 -0.196 0.000 0.984 136 F HN 0.198 nan 8.300 nan 0.000 0.477 137 F N 1.228 121.117 119.950 -0.100 0.000 2.216 137 F HA -0.158 4.367 4.527 -0.003 0.000 0.300 137 F C 2.007 177.702 175.800 -0.174 0.000 1.085 137 F CA 2.093 59.986 58.000 -0.177 0.000 1.326 137 F CB -0.630 38.355 39.000 -0.025 0.000 1.027 137 F HN 0.016 nan 8.300 nan 0.000 0.497 138 D N -1.120 119.308 120.400 0.046 0.000 2.117 138 D HA -0.163 4.475 4.640 -0.003 0.000 0.197 138 D C 2.367 178.593 176.300 -0.124 0.000 0.987 138 D CA 1.601 55.612 54.000 0.020 0.000 0.829 138 D CB -0.151 40.694 40.800 0.075 0.000 0.961 138 D HN 0.123 nan 8.370 nan 0.000 0.460 139 S N 0.166 115.742 115.700 -0.207 0.000 2.368 139 S HA -0.121 4.347 4.470 -0.003 0.000 0.225 139 S C 1.776 176.154 174.600 -0.370 0.000 1.030 139 S CA 0.360 58.410 58.200 -0.249 0.000 0.999 139 S CB -0.259 62.793 63.200 -0.248 0.000 0.844 139 S HN 0.189 nan 8.310 nan 0.000 0.459 140 L N 1.913 122.764 121.223 -0.621 0.000 2.012 140 L HA -0.056 4.283 4.340 -0.003 0.000 0.210 140 L C 2.162 178.770 176.870 -0.437 0.000 1.073 140 L CA 1.707 56.155 54.840 -0.653 0.000 0.748 140 L CB -0.703 40.755 42.059 -1.002 0.000 0.891 140 L HN 0.136 nan 8.230 nan 0.000 0.431 141 V N -0.486 119.194 119.914 -0.390 0.000 2.427 141 V HA -0.243 3.875 4.120 -0.003 0.000 0.248 141 V C 2.527 178.522 176.094 -0.164 0.000 1.051 141 V CA 1.940 64.108 62.300 -0.220 0.000 1.048 141 V CB -0.632 31.142 31.823 -0.082 0.000 0.666 141 V HN 0.460 nan 8.190 nan 0.000 0.456 142 K N -0.369 119.940 120.400 -0.152 0.000 2.167 142 K HA -0.094 4.224 4.320 -0.003 0.000 0.203 142 K C 2.088 178.604 176.600 -0.141 0.000 1.052 142 K CA 1.062 57.276 56.287 -0.121 0.000 0.956 142 K CB -0.084 32.365 32.500 -0.085 0.000 0.735 142 K HN 0.496 nan 8.250 nan 0.000 0.451 143 Q N 0.149 119.854 119.800 -0.158 0.000 2.408 143 Q HA 0.003 4.341 4.340 -0.003 0.000 0.205 143 Q C 0.479 176.399 176.000 -0.134 0.000 0.919 143 Q CA 0.624 56.347 55.803 -0.134 0.000 0.932 143 Q CB 0.810 29.475 28.738 -0.123 0.000 1.058 143 Q HN 0.301 nan 8.270 nan 0.000 0.517 144 T N -4.230 110.222 114.554 -0.171 0.000 2.804 144 T HA 0.281 4.629 4.350 -0.003 0.000 0.290 144 T C -0.149 174.430 174.700 -0.202 0.000 1.099 144 T CA -0.784 61.243 62.100 -0.120 0.000 1.011 144 T CB 1.015 69.834 68.868 -0.081 0.000 1.291 144 T HN 0.006 nan 8.240 nan 0.000 0.523 145 H N -0.777 118.265 119.070 -0.048 0.000 2.526 145 H HA 0.460 5.014 4.556 -0.003 0.000 0.274 145 H C 0.396 175.710 175.328 -0.023 0.000 0.999 145 H CA -0.136 55.895 56.048 -0.028 0.000 1.157 145 H CB -0.110 29.643 29.762 -0.015 0.000 1.407 145 H HN 0.304 nan 8.280 nan 0.000 0.568 146 V N 3.307 123.236 119.914 0.025 0.000 2.493 146 V HA 0.004 4.122 4.120 -0.003 0.000 0.292 146 V C -1.766 174.344 176.094 0.027 0.000 1.016 146 V CA -1.294 61.013 62.300 0.011 0.000 1.097 146 V CB 0.483 32.266 31.823 -0.067 0.000 0.947 146 V HN 0.212 nan 8.190 nan 0.000 0.479 147 P HA -0.001 nan 4.420 nan 0.000 0.265 147 P C 0.005 177.414 177.300 0.181 0.000 1.187 147 P CA -0.068 63.097 63.100 0.108 0.000 0.766 147 P CB 0.259 32.024 31.700 0.108 0.000 0.820 148 N N 3.379 122.197 118.700 0.197 0.000 2.971 148 N HA 0.183 4.921 4.740 -0.003 0.000 0.294 148 N C -0.848 174.866 175.510 0.340 0.000 1.210 148 N CA 0.320 53.574 53.050 0.339 0.000 1.157 148 N CB -1.157 37.476 38.487 0.244 0.000 1.450 148 N HN 0.350 nan 8.380 nan 0.000 0.527 149 L N 1.406 122.881 121.223 0.419 0.000 2.731 149 L HA 0.559 4.897 4.340 -0.003 0.000 0.256 149 L C -1.917 175.131 176.870 0.296 0.000 0.947 149 L CA -0.915 54.041 54.840 0.193 0.000 0.914 149 L CB 0.932 43.043 42.059 0.086 0.000 1.470 149 L HN 0.132 nan 8.230 nan 0.000 0.421 150 F N 1.133 121.069 119.950 -0.024 0.000 2.645 150 F HA 0.921 5.446 4.527 -0.003 0.000 0.310 150 F C -1.055 174.721 175.800 -0.041 0.000 1.102 150 F CA -0.350 57.641 58.000 -0.015 0.000 0.952 150 F CB 1.706 40.642 39.000 -0.107 0.000 1.326 150 F HN 0.526 nan 8.300 nan 0.000 0.456 151 S N 1.768 117.526 115.700 0.097 0.000 2.569 151 S HA 0.872 5.340 4.470 -0.003 0.000 0.280 151 S C -1.570 173.054 174.600 0.040 0.000 1.111 151 S CA -0.863 57.250 58.200 -0.145 0.000 0.887 151 S CB 1.960 64.896 63.200 -0.439 0.000 1.095 151 S HN 0.864 nan 8.310 nan 0.000 0.476 152 L N 1.614 122.808 121.223 -0.049 0.000 2.385 152 L HA 0.579 4.918 4.340 -0.003 0.000 0.273 152 L C -0.506 176.402 176.870 0.063 0.000 0.990 152 L CA -0.427 54.444 54.840 0.053 0.000 0.821 152 L CB 2.121 44.231 42.059 0.085 0.000 1.279 152 L HN 0.783 nan 8.230 nan 0.000 0.412 153 Q N 4.694 124.573 119.800 0.131 0.000 2.401 153 Q HA 0.496 4.834 4.340 -0.003 0.000 0.260 153 Q C -1.713 174.251 176.000 -0.059 0.000 1.034 153 Q CA -0.535 55.355 55.803 0.145 0.000 0.737 153 Q CB 1.297 30.154 28.738 0.197 0.000 1.227 153 Q HN 0.621 nan 8.270 nan 0.000 0.488 154 L N 3.619 124.742 121.223 -0.167 0.000 2.272 154 L HA 0.518 4.856 4.340 -0.003 0.000 0.289 154 L C -0.658 176.101 176.870 -0.185 0.000 1.032 154 L CA -0.843 53.720 54.840 -0.463 0.000 0.810 154 L CB 1.231 42.853 42.059 -0.729 0.000 1.205 154 L HN 0.648 nan 8.230 nan 0.000 0.422 155 c N 2.862 121.429 118.600 -0.055 0.000 2.303 155 c HA 0.745 5.314 4.570 -0.003 0.000 0.326 155 c C 1.008 175.202 174.090 0.174 0.000 1.285 155 c CA -0.658 55.706 56.329 0.059 0.000 1.675 155 c CB 0.613 43.150 42.510 0.045 0.000 2.289 155 c HN 0.960 nan 8.230 nan 0.000 0.512 156 G N 1.290 110.161 108.800 0.118 0.000 2.613 156 G HA2 0.789 4.747 3.960 -0.003 0.000 0.303 156 G HA3 0.789 4.747 3.960 -0.003 0.000 0.303 156 G C -0.580 174.352 174.900 0.054 0.000 1.312 156 G CA -0.122 45.050 45.100 0.119 0.000 1.036 156 G HN 1.080 nan 8.290 nan 0.000 0.513 171 G N -0.607 108.251 108.800 0.097 0.000 2.933 171 G HA2 0.953 4.912 3.960 -0.003 0.000 0.203 171 G HA3 0.953 4.912 3.960 -0.003 0.000 0.203 171 G C -0.162 174.835 174.900 0.163 0.000 1.170 171 G CA 0.303 45.467 45.100 0.106 0.000 0.880 171 G HN 1.282 nan 8.290 nan 0.000 0.573 172 G N -1.706 107.125 108.800 0.051 0.000 2.325 172 G HA2 0.556 4.515 3.960 -0.003 0.000 0.295 172 G HA3 0.556 4.515 3.960 -0.003 0.000 0.295 172 G C -1.566 173.328 174.900 -0.010 0.000 1.274 172 G CA 0.486 45.580 45.100 -0.009 0.000 0.857 172 G HN 1.334 nan 8.290 nan 0.000 0.499 173 S N -0.372 115.327 115.700 -0.001 0.000 2.548 173 S HA 0.666 5.135 4.470 -0.003 0.000 0.276 173 S C -0.624 174.017 174.600 0.068 0.000 1.129 173 S CA -0.483 57.739 58.200 0.037 0.000 0.931 173 S CB 1.683 64.918 63.200 0.059 0.000 1.068 173 S HN 0.826 nan 8.310 nan 0.000 0.480 174 M N 4.740 124.381 119.600 0.069 0.000 2.018 174 M HA 0.486 4.964 4.480 -0.003 0.000 0.311 174 M C -1.747 174.632 176.300 0.131 0.000 0.928 174 M CA -0.664 54.691 55.300 0.091 0.000 0.911 174 M CB 0.191 32.806 32.600 0.026 0.000 1.447 174 M HN 0.442 nan 8.290 nan 0.000 0.407 175 I N 6.513 127.192 120.570 0.182 0.000 2.325 175 I HA 0.320 4.489 4.170 -0.003 0.000 0.291 175 I C -0.223 176.028 176.117 0.223 0.000 1.019 175 I CA -0.357 61.053 61.300 0.184 0.000 1.302 175 I CB 0.532 38.656 38.000 0.206 0.000 1.401 175 I HN 0.727 nan 8.210 nan 0.000 0.485 176 I N 5.037 125.733 120.570 0.209 0.000 2.339 176 I HA 0.473 4.641 4.170 -0.003 0.000 0.290 176 I C 1.023 177.275 176.117 0.224 0.000 0.994 176 I CA -0.135 61.332 61.300 0.278 0.000 1.191 176 I CB 1.575 39.717 38.000 0.236 0.000 1.343 176 I HN 0.850 nan 8.210 nan 0.000 0.458 177 G N 3.953 112.916 108.800 0.273 0.000 2.176 177 G HA2 -0.086 3.872 3.960 -0.003 0.000 0.232 177 G HA3 -0.086 3.872 3.960 -0.003 0.000 0.232 177 G C 0.221 175.210 174.900 0.148 0.000 0.986 177 G CA -0.221 44.993 45.100 0.190 0.000 0.643 177 G HN 1.166 nan 8.290 nan 0.000 0.522 178 G N -1.189 107.698 108.800 0.146 0.000 2.490 178 G HA2 0.612 4.570 3.960 -0.003 0.000 0.308 178 G HA3 0.612 4.570 3.960 -0.003 0.000 0.308 178 G C -1.535 173.425 174.900 0.100 0.000 1.286 178 G CA -0.356 44.808 45.100 0.107 0.000 0.825 178 G HN 0.757 nan 8.290 nan 0.000 0.479 179 I N 0.702 121.318 120.570 0.075 0.000 2.474 179 I HA 0.370 4.539 4.170 -0.003 0.000 0.294 179 I C -1.336 174.789 176.117 0.014 0.000 1.005 179 I CA -0.689 60.662 61.300 0.086 0.000 1.113 179 I CB 2.295 40.298 38.000 0.005 0.000 1.289 179 I HN 0.341 nan 8.210 nan 0.000 0.436 180 D N 4.688 125.140 120.400 0.086 0.000 2.441 180 D HA 0.200 4.839 4.640 -0.003 0.000 0.231 180 D C 0.963 177.180 176.300 -0.139 0.000 1.073 180 D CA -0.240 53.741 54.000 -0.032 0.000 0.850 180 D CB 0.751 41.552 40.800 0.003 0.000 1.062 180 D HN 0.450 nan 8.370 nan 0.000 0.524 181 H N 1.678 120.757 119.070 0.014 0.000 2.518 181 H HA -0.099 4.456 4.556 -0.003 0.000 0.289 181 H C 1.718 176.820 175.328 -0.376 0.000 1.051 181 H CA 1.279 57.204 56.048 -0.206 0.000 1.280 181 H CB 0.207 29.868 29.762 -0.168 0.000 1.380 181 H HN 0.406 nan 8.280 nan 0.000 0.566 182 S N 0.416 116.030 115.700 -0.142 0.000 2.522 182 S HA 0.023 4.491 4.470 -0.003 0.000 0.227 182 S C 1.819 176.298 174.600 -0.203 0.000 0.986 182 S CA 0.072 58.178 58.200 -0.156 0.000 0.929 182 S CB -0.379 62.769 63.200 -0.086 0.000 0.769 182 S HN 0.287 nan 8.310 nan 0.000 0.529 183 L N 0.585 121.629 121.223 -0.298 0.000 2.592 183 L HA 0.341 4.679 4.340 -0.003 0.000 0.227 183 L C 0.244 176.946 176.870 -0.281 0.000 1.127 183 L CA -0.246 54.374 54.840 -0.366 0.000 0.884 183 L CB -0.433 41.226 42.059 -0.667 0.000 1.065 183 L HN 0.599 nan 8.230 nan 0.000 0.457 184 Y N -2.470 117.628 120.300 -0.336 0.000 2.638 184 Y HA 0.635 5.184 4.550 -0.003 0.000 0.335 184 Y C -0.494 175.356 175.900 -0.082 0.000 1.155 184 Y CA -1.521 56.478 58.100 -0.168 0.000 1.046 184 Y CB 0.886 39.293 38.460 -0.088 0.000 1.303 184 Y HN -0.085 nan 8.280 nan 0.000 0.460 185 T N -0.744 113.831 114.554 0.034 0.000 2.930 185 T HA 0.809 5.158 4.350 -0.003 0.000 0.290 185 T C 0.414 175.178 174.700 0.108 0.000 1.052 185 T CA -0.285 61.785 62.100 -0.051 0.000 1.017 185 T CB 1.105 69.925 68.868 -0.081 0.000 1.137 185 T HN 2.372 nan 8.240 nan 0.000 0.511 186 G N 1.408 110.242 108.800 0.057 0.000 2.645 186 G HA2 -0.057 3.901 3.960 -0.003 0.000 0.239 186 G HA3 -0.057 3.901 3.960 -0.003 0.000 0.239 186 G C -0.190 174.830 174.900 0.200 0.000 1.331 186 G CA -0.248 44.921 45.100 0.116 0.000 0.890 186 G HN 1.264 nan 8.290 nan 0.000 0.572 187 S N -0.790 115.011 115.700 0.168 0.000 2.654 187 S HA 0.688 5.156 4.470 -0.003 0.000 0.283 187 S C 0.342 174.921 174.600 -0.035 0.000 1.180 187 S CA -0.578 57.651 58.200 0.049 0.000 1.021 187 S CB 1.544 64.640 63.200 -0.173 0.000 1.018 187 S HN 0.649 nan 8.310 nan 0.000 0.532 188 L N 1.630 122.710 121.223 -0.238 0.000 2.292 188 L HA 0.411 4.750 4.340 -0.003 0.000 0.284 188 L C -1.261 175.193 176.870 -0.693 0.000 1.065 188 L CA -0.300 54.268 54.840 -0.452 0.000 0.806 188 L CB 0.681 42.403 42.059 -0.560 0.000 1.175 188 L HN 0.655 nan 8.230 nan 0.000 0.431 189 W N 2.758 123.637 121.300 -0.701 0.000 2.587 189 W HA 0.449 5.107 4.660 -0.003 0.000 0.324 189 W C -0.746 175.154 176.519 -1.032 0.000 1.040 189 W CA -0.266 56.519 57.345 -0.934 0.000 1.222 189 W CB 1.054 29.628 29.460 -1.477 0.000 1.381 189 W HN 0.213 nan 8.180 nan 0.000 0.483 190 Y N 1.520 121.647 120.300 -0.289 0.000 2.387 190 Y HA 0.552 5.101 4.550 -0.003 0.000 0.336 190 Y C 0.588 176.677 175.900 0.315 0.000 1.067 190 Y CA -0.726 57.365 58.100 -0.016 0.000 1.114 190 Y CB 2.102 40.532 38.460 -0.051 0.000 1.208 190 Y HN 0.155 nan 8.280 nan 0.000 0.458 191 T N 4.550 119.429 114.554 0.541 0.000 2.841 191 T HA 0.504 4.852 4.350 -0.003 0.000 0.283 191 T C -2.893 171.986 174.700 0.299 0.000 1.000 191 T CA -2.599 59.783 62.100 0.470 0.000 0.977 191 T CB 1.100 70.216 68.868 0.413 0.000 0.979 191 T HN 0.243 nan 8.240 nan 0.000 0.446 192 P HA 0.303 nan 4.420 nan 0.000 0.271 192 P C -0.527 176.879 177.300 0.177 0.000 1.218 192 P CA -0.263 62.940 63.100 0.171 0.000 0.780 192 P CB 0.353 32.134 31.700 0.135 0.000 0.901 193 I N 3.568 124.243 120.570 0.174 0.000 2.347 193 I HA 0.142 4.310 4.170 -0.003 0.000 0.294 193 I C 1.959 178.172 176.117 0.161 0.000 1.090 193 I CA -0.035 61.391 61.300 0.211 0.000 1.314 193 I CB 0.408 38.560 38.000 0.253 0.000 1.423 193 I HN 0.443 nan 8.210 nan 0.000 0.503 194 R N 5.703 126.309 120.500 0.177 0.000 2.091 194 R HA -0.023 4.315 4.340 -0.003 0.000 0.238 194 R C 0.841 177.206 176.300 0.108 0.000 1.136 194 R CA 1.362 57.547 56.100 0.142 0.000 0.959 194 R CB 0.286 30.688 30.300 0.169 0.000 0.856 194 R HN 0.575 nan 8.270 nan 0.000 0.437 195 R N 0.097 120.696 120.500 0.166 0.000 2.604 195 R HA 0.112 4.450 4.340 -0.003 0.000 0.270 195 R C -1.591 174.794 176.300 0.142 0.000 1.052 195 R CA -0.469 55.678 56.100 0.078 0.000 0.902 195 R CB 1.659 31.938 30.300 -0.035 0.000 1.233 195 R HN 0.065 nan 8.270 nan 0.000 0.455 196 E N 4.777 124.894 120.200 -0.138 0.000 1.861 196 E HA 0.107 4.456 4.350 -0.003 0.000 0.263 196 E C -0.201 176.334 176.600 -0.108 0.000 1.137 196 E CA -0.083 55.987 56.400 -0.550 0.000 0.944 196 E CB 0.306 29.340 29.700 -1.110 0.000 1.092 196 E HN 0.489 nan 8.360 nan 0.000 0.420 197 W N 1.775 123.035 121.300 -0.067 0.000 4.558 197 W HA 0.192 4.851 4.660 -0.001 0.000 0.167 197 W C -0.412 176.103 176.519 -0.007 0.000 3.435 197 W CA -0.253 57.082 57.345 -0.016 0.000 1.301 197 W CB -0.429 29.006 29.460 -0.042 0.000 2.030 197 W HN 0.060 nan 8.180 nan 0.000 0.464 198 Y N 0.570 120.664 120.300 -0.343 0.000 2.344 198 Y HA 0.353 4.901 4.550 -0.003 0.000 0.330 198 Y C -0.201 175.633 175.900 -0.111 0.000 1.330 198 Y CA -0.441 57.456 58.100 -0.338 0.000 1.479 198 Y CB 0.157 38.258 38.460 -0.599 0.000 1.428 198 Y HN -0.155 nan 8.280 nan 0.000 0.544 199 Y N 1.073 121.557 120.300 0.305 0.000 2.636 199 Y HA 0.121 4.669 4.550 -0.003 0.000 0.341 199 Y C 0.343 176.394 175.900 0.251 0.000 1.169 199 Y CA -0.285 58.018 58.100 0.339 0.000 1.498 199 Y CB -0.135 38.538 38.460 0.355 0.000 1.362 199 Y HN 0.403 nan 8.280 nan 0.000 0.494 200 E N 3.116 123.524 120.200 0.347 0.000 2.259 200 E HA 0.465 4.813 4.350 -0.003 0.000 0.281 200 E C -0.809 175.950 176.600 0.265 0.000 1.027 200 E CA -0.533 56.042 56.400 0.292 0.000 0.838 200 E CB 0.874 30.830 29.700 0.427 0.000 1.066 200 E HN 0.445 nan 8.360 nan 0.000 0.401 201 V N 1.482 121.519 119.914 0.205 0.000 3.158 201 V HA 0.641 4.759 4.120 -0.003 0.000 0.311 201 V C -0.460 175.712 176.094 0.130 0.000 1.181 201 V CA -1.008 61.392 62.300 0.168 0.000 1.054 201 V CB 1.687 33.601 31.823 0.151 0.000 1.085 201 V HN 0.600 nan 8.190 nan 0.000 0.446 202 I N 1.576 122.204 120.570 0.097 0.000 2.418 202 I HA 0.489 4.657 4.170 -0.003 0.000 0.287 202 I C -0.828 175.305 176.117 0.027 0.000 1.008 202 I CA -0.395 60.955 61.300 0.083 0.000 1.104 202 I CB 1.857 39.914 38.000 0.095 0.000 1.264 202 I HN 0.500 nan 8.210 nan 0.000 0.438 203 I N 6.761 127.352 120.570 0.035 0.000 2.325 203 I HA 0.114 4.282 4.170 -0.003 0.000 0.291 203 I C 1.155 177.312 176.117 0.066 0.000 1.019 203 I CA -0.260 61.026 61.300 -0.023 0.000 1.302 203 I CB 1.605 39.565 38.000 -0.067 0.000 1.401 203 I HN 0.495 nan 8.210 nan 0.000 0.485 204 V N 2.892 122.819 119.914 0.021 0.000 3.644 204 V HA 0.386 4.504 4.120 -0.003 0.000 0.267 204 V C 0.632 176.762 176.094 0.059 0.000 1.277 204 V CA 0.184 62.526 62.300 0.069 0.000 1.096 204 V CB -0.181 31.658 31.823 0.027 0.000 0.828 204 V HN 0.854 nan 8.190 nan 0.000 0.446 205 R N -0.592 119.872 120.500 -0.060 0.000 2.634 205 R HA 0.668 5.006 4.340 -0.003 0.000 0.263 205 R C -2.456 173.656 176.300 -0.312 0.000 1.060 205 R CA -0.386 55.599 56.100 -0.190 0.000 0.898 205 R CB 2.629 32.600 30.300 -0.547 0.000 1.253 205 R HN 0.059 nan 8.270 nan 0.000 0.461 206 V N 2.688 122.390 119.914 -0.354 0.000 2.623 206 V HA 0.457 4.575 4.120 -0.003 0.000 0.304 206 V C -0.887 175.120 176.094 -0.145 0.000 1.054 206 V CA -0.739 61.375 62.300 -0.311 0.000 0.882 206 V CB 1.978 33.465 31.823 -0.561 0.000 1.002 206 V HN 0.773 nan 8.190 nan 0.000 0.424 207 E N 4.622 124.786 120.200 -0.060 0.000 2.288 207 E HA 0.618 4.966 4.350 -0.003 0.000 0.268 207 E C -1.464 175.125 176.600 -0.018 0.000 0.885 207 E CA -0.900 55.480 56.400 -0.032 0.000 0.767 207 E CB 2.842 32.549 29.700 0.011 0.000 1.220 207 E HN 0.366 nan 8.360 nan 0.000 0.427 208 I N 2.897 123.458 120.570 -0.016 0.000 2.382 208 I HA 0.186 4.354 4.170 -0.003 0.000 0.285 208 I C -0.050 176.079 176.117 0.020 0.000 1.007 208 I CA -0.719 60.581 61.300 0.000 0.000 1.142 208 I CB 0.633 38.618 38.000 -0.025 0.000 1.289 208 I HN 0.620 nan 8.210 nan 0.000 0.453 209 N N 5.012 123.742 118.700 0.050 0.000 2.727 209 N HA -0.210 4.529 4.740 -0.003 0.000 0.249 209 N C 1.143 176.674 175.510 0.034 0.000 1.048 209 N CA 1.388 54.471 53.050 0.055 0.000 0.714 209 N CB -0.697 37.824 38.487 0.056 0.000 0.959 209 N HN 1.117 nan 8.380 nan 0.000 0.544 210 G N -1.292 107.525 108.800 0.028 0.000 2.205 210 G HA2 -0.381 3.578 3.960 -0.003 0.000 0.261 210 G HA3 -0.381 3.578 3.960 -0.003 0.000 0.261 210 G C -0.063 174.835 174.900 -0.004 0.000 0.980 210 G CA 0.617 45.727 45.100 0.017 0.000 0.632 210 G HN 0.732 nan 8.290 nan 0.000 0.533 211 Q N 0.994 120.789 119.800 -0.008 0.000 2.303 211 Q HA 0.474 4.812 4.340 -0.003 0.000 0.257 211 Q C -0.355 175.622 176.000 -0.039 0.000 0.941 211 Q CA -0.630 55.159 55.803 -0.023 0.000 0.931 211 Q CB 0.665 29.392 28.738 -0.018 0.000 1.215 211 Q HN 0.260 nan 8.270 nan 0.000 0.437 212 D N 3.389 123.755 120.400 -0.057 0.000 2.458 212 D HA -0.102 4.536 4.640 -0.003 0.000 0.243 212 D C 0.644 176.923 176.300 -0.035 0.000 1.146 212 D CA -0.023 53.934 54.000 -0.071 0.000 0.877 212 D CB 0.857 41.602 40.800 -0.093 0.000 1.176 212 D HN 0.619 nan 8.370 nan 0.000 0.461 213 L N 4.118 125.336 121.223 -0.009 0.000 2.275 213 L HA -0.000 4.338 4.340 -0.003 0.000 0.215 213 L C 1.524 178.412 176.870 0.031 0.000 1.119 213 L CA 1.247 56.102 54.840 0.025 0.000 0.790 213 L CB -0.892 41.216 42.059 0.082 0.000 0.919 213 L HN 0.847 nan 8.230 nan 0.000 0.443 214 K N -0.751 119.665 120.400 0.026 0.000 3.129 214 K HA -0.231 4.087 4.320 -0.003 0.000 0.273 214 K C -0.252 176.329 176.600 -0.031 0.000 1.123 214 K CA 0.586 56.868 56.287 -0.008 0.000 0.800 214 K CB -1.052 31.432 32.500 -0.026 0.000 1.238 214 K HN 0.361 nan 8.250 nan 0.000 0.492 215 M N 0.707 120.287 119.600 -0.033 0.000 2.409 215 M HA 0.162 4.640 4.480 -0.003 0.000 0.329 215 M C 0.254 176.371 176.300 -0.305 0.000 1.180 215 M CA -0.706 54.486 55.300 -0.181 0.000 1.053 215 M CB 0.970 33.412 32.600 -0.263 0.000 1.586 215 M HN 0.068 nan 8.290 nan 0.000 0.461 216 D N 1.475 121.710 120.400 -0.275 0.000 2.450 216 D HA -0.019 4.620 4.640 -0.003 0.000 0.247 216 D C 1.109 177.158 176.300 -0.418 0.000 1.162 216 D CA -0.110 53.744 54.000 -0.243 0.000 0.879 216 D CB 1.045 41.743 40.800 -0.170 0.000 1.163 216 D HN 0.896 nan 8.370 nan 0.000 0.472 217 c N 4.057 122.476 118.600 -0.301 0.000 2.409 217 c HA -0.062 4.507 4.570 -0.003 0.000 0.284 217 c C 2.067 176.058 174.090 -0.165 0.000 1.354 217 c CA 0.082 56.251 56.329 -0.268 0.000 1.787 217 c CB -0.678 41.857 42.510 0.041 0.000 1.900 217 c HN 0.621 nan 8.230 nan 0.000 0.520 218 K N 0.896 121.227 120.400 -0.116 0.000 2.209 218 K HA -0.104 4.214 4.320 -0.003 0.000 0.204 218 K C 2.148 178.740 176.600 -0.014 0.000 1.048 218 K CA 1.492 57.773 56.287 -0.009 0.000 0.940 218 K CB -0.186 32.318 32.500 0.007 0.000 0.729 218 K HN 0.612 nan 8.250 nan 0.000 0.451 219 E N 0.244 120.344 120.200 -0.166 0.000 2.150 219 E HA -0.161 4.187 4.350 -0.003 0.000 0.193 219 E C 1.867 178.479 176.600 0.019 0.000 0.985 219 E CA 1.170 57.499 56.400 -0.118 0.000 0.814 219 E CB -0.221 29.340 29.700 -0.233 0.000 0.752 219 E HN 0.540 nan 8.360 nan 0.000 0.466 220 Y N 0.985 121.315 120.300 0.049 0.000 2.333 220 Y HA -0.079 4.470 4.550 -0.002 0.000 0.290 220 Y C 1.548 177.478 175.900 0.051 0.000 1.144 220 Y CA 0.459 58.582 58.100 0.037 0.000 1.228 220 Y CB 0.151 38.618 38.460 0.011 0.000 0.985 220 Y HN 0.041 nan 8.280 nan 0.000 0.542 221 N N -1.164 117.667 118.700 0.218 0.000 2.235 221 N HA -0.038 4.700 4.740 -0.003 0.000 0.231 221 N C -0.738 174.862 175.510 0.149 0.000 1.177 221 N CA -0.163 52.988 53.050 0.168 0.000 0.874 221 N CB 0.086 38.680 38.487 0.179 0.000 1.097 221 N HN 0.170 nan 8.380 nan 0.000 0.518 222 Y N 3.170 123.465 120.300 -0.008 0.000 2.770 222 Y HA -0.017 4.531 4.550 -0.004 0.000 0.342 222 Y C 1.070 176.849 175.900 -0.201 0.000 1.221 222 Y CA 0.586 58.601 58.100 -0.143 0.000 1.560 222 Y CB -0.091 38.280 38.460 -0.148 0.000 1.213 222 Y HN 0.198 nan 8.280 nan 0.000 0.525 223 D N 2.042 121.936 120.400 -0.844 0.000 3.621 223 D HA -0.206 4.433 4.640 -0.003 0.000 0.218 223 D C -0.944 175.342 176.300 -0.023 0.000 0.921 223 D CA 2.063 55.675 54.000 -0.645 0.000 2.207 223 D CB -1.165 39.274 40.800 -0.602 0.000 1.206 223 D HN 0.779 nan 8.370 nan 0.000 0.525 224 K N -1.245 119.139 120.400 -0.026 0.000 2.772 224 K HA 0.665 4.983 4.320 -0.003 0.000 0.292 224 K C -1.708 174.903 176.600 0.017 0.000 1.049 224 K CA -0.782 55.561 56.287 0.093 0.000 0.846 224 K CB 1.126 33.705 32.500 0.130 0.000 1.514 224 K HN 0.066 nan 8.250 nan 0.000 0.373 225 S N 0.925 116.658 115.700 0.055 0.000 2.561 225 S HA 0.684 5.152 4.470 -0.003 0.000 0.303 225 S C -0.567 174.053 174.600 0.033 0.000 1.110 225 S CA -0.824 57.395 58.200 0.031 0.000 1.034 225 S CB 0.549 63.788 63.200 0.065 0.000 1.010 225 S HN 0.575 nan 8.310 nan 0.000 0.482 226 I N -0.664 119.902 120.570 -0.007 0.000 3.145 226 I HA 0.826 4.994 4.170 -0.003 0.000 0.313 226 I C -1.361 174.814 176.117 0.098 0.000 1.122 226 I CA -1.287 60.037 61.300 0.041 0.000 0.987 226 I CB 1.849 39.792 38.000 -0.094 0.000 1.236 226 I HN 0.262 nan 8.210 nan 0.000 0.453 227 V N 2.172 122.205 119.914 0.198 0.000 2.384 227 V HA 0.438 4.556 4.120 -0.003 0.000 0.287 227 V C -1.131 175.098 176.094 0.225 0.000 1.020 227 V CA 0.000 62.430 62.300 0.217 0.000 0.850 227 V CB 1.136 33.115 31.823 0.261 0.000 0.987 227 V HN 0.756 nan 8.190 nan 0.000 0.436 228 D N 2.758 123.247 120.400 0.148 0.000 2.421 228 D HA 0.237 4.875 4.640 -0.003 0.000 0.254 228 D C 1.073 177.421 176.300 0.080 0.000 1.238 228 D CA -0.063 54.002 54.000 0.109 0.000 0.919 228 D CB 2.009 42.848 40.800 0.066 0.000 1.152 228 D HN 0.469 nan 8.370 nan 0.000 0.552 229 S N 1.506 117.239 115.700 0.056 0.000 2.474 229 S HA -0.013 4.455 4.470 -0.003 0.000 0.235 229 S C 1.675 176.296 174.600 0.036 0.000 0.997 229 S CA 0.677 58.901 58.200 0.039 0.000 0.949 229 S CB 0.027 63.212 63.200 -0.024 0.000 0.766 229 S HN 0.412 nan 8.310 nan 0.000 0.517 230 G N 0.225 109.022 108.800 -0.006 0.000 3.371 230 G HA2 0.385 4.343 3.960 -0.003 0.000 0.248 230 G HA3 0.385 4.343 3.960 -0.003 0.000 0.248 230 G C -0.126 174.766 174.900 -0.014 0.000 1.161 230 G CA -0.229 44.844 45.100 -0.044 0.000 0.796 230 G HN 0.441 nan 8.290 nan 0.000 0.539 231 T N -0.289 114.280 114.554 0.025 0.000 2.824 231 T HA 0.359 4.707 4.350 -0.003 0.000 0.282 231 T C 1.262 175.995 174.700 0.055 0.000 0.993 231 T CA -0.373 61.746 62.100 0.031 0.000 0.967 231 T CB 2.060 70.940 68.868 0.020 0.000 0.960 231 T HN -0.024 nan 8.240 nan 0.000 0.441 232 T N 3.095 117.681 114.554 0.054 0.000 2.668 232 T HA -0.021 4.327 4.350 -0.003 0.000 0.262 232 T C 1.154 175.886 174.700 0.055 0.000 1.045 232 T CA 1.004 63.143 62.100 0.065 0.000 1.152 232 T CB -0.122 68.778 68.868 0.055 0.000 0.864 232 T HN 0.432 nan 8.240 nan 0.000 0.419 233 N N 0.917 119.633 118.700 0.026 0.000 2.347 233 N HA 0.272 5.010 4.740 -0.003 0.000 0.253 233 N C -0.635 174.878 175.510 0.005 0.000 1.274 233 N CA -0.457 52.594 53.050 0.002 0.000 0.941 233 N CB 0.196 38.664 38.487 -0.032 0.000 1.200 233 N HN 0.164 nan 8.380 nan 0.000 0.514 234 L N 1.325 122.538 121.223 -0.017 0.000 2.255 234 L HA 0.333 4.671 4.340 -0.003 0.000 0.289 234 L C -0.428 176.432 176.870 -0.017 0.000 1.046 234 L CA -0.435 54.401 54.840 -0.007 0.000 0.816 234 L CB 0.088 42.135 42.059 -0.020 0.000 1.197 234 L HN 0.323 nan 8.230 nan 0.000 0.427 235 R N 5.961 126.455 120.500 -0.011 0.000 2.346 235 R HA 0.666 5.004 4.340 -0.003 0.000 0.311 235 R C -1.165 175.138 176.300 0.006 0.000 0.983 235 R CA -0.641 55.446 56.100 -0.022 0.000 0.880 235 R CB 1.776 32.050 30.300 -0.042 0.000 1.100 235 R HN 0.580 nan 8.270 nan 0.000 0.453 236 L N 3.552 124.798 121.223 0.039 0.000 2.370 236 L HA 0.527 4.865 4.340 -0.003 0.000 0.266 236 L C -2.370 174.555 176.870 0.092 0.000 1.002 236 L CA -2.791 52.105 54.840 0.094 0.000 0.818 236 L CB 2.314 44.483 42.059 0.183 0.000 1.325 236 L HN 0.276 nan 8.230 nan 0.000 0.418 237 P HA 0.004 nan 4.420 nan 0.000 0.267 237 P C 0.041 177.427 177.300 0.144 0.000 1.200 237 P CA -0.221 62.942 63.100 0.105 0.000 0.772 237 P CB 0.740 32.526 31.700 0.143 0.000 0.855 238 K N 3.954 124.424 120.400 0.117 0.000 2.032 238 K HA -0.262 4.056 4.320 -0.003 0.000 0.218 238 K C 1.505 178.216 176.600 0.185 0.000 1.054 238 K CA 2.206 58.583 56.287 0.150 0.000 0.941 238 K CB -0.711 31.849 32.500 0.100 0.000 0.720 238 K HN 0.215 nan 8.250 nan 0.000 0.449 239 K N -0.574 119.897 120.400 0.119 0.000 2.103 239 K HA -0.107 4.212 4.320 -0.003 0.000 0.207 239 K C 1.956 178.614 176.600 0.095 0.000 1.048 239 K CA 1.584 57.919 56.287 0.080 0.000 0.930 239 K CB -0.157 32.357 32.500 0.023 0.000 0.716 239 K HN 0.014 nan 8.250 nan 0.000 0.444 240 V N 0.551 120.548 119.914 0.137 0.000 2.379 240 V HA -0.203 3.916 4.120 -0.003 0.000 0.245 240 V C 1.866 178.055 176.094 0.158 0.000 1.044 240 V CA 1.511 63.912 62.300 0.167 0.000 1.036 240 V CB -0.518 31.447 31.823 0.236 0.000 0.664 240 V HN 0.230 nan 8.190 nan 0.000 0.453 241 F N 1.550 121.535 119.950 0.058 0.000 2.095 241 F HA -0.192 4.333 4.527 -0.003 0.000 0.298 241 F C 2.503 178.331 175.800 0.047 0.000 1.104 241 F CA 2.028 60.061 58.000 0.056 0.000 1.232 241 F CB -0.270 38.768 39.000 0.063 0.000 0.987 241 F HN 0.117 nan 8.300 nan 0.000 0.475 242 E N 0.667 120.870 120.200 0.004 0.000 2.058 242 E HA -0.220 4.129 4.350 -0.003 0.000 0.194 242 E C 2.441 178.941 176.600 -0.166 0.000 0.997 242 E CA 1.320 57.651 56.400 -0.115 0.000 0.801 242 E CB -1.000 28.720 29.700 0.033 0.000 0.746 242 E HN 0.512 nan 8.360 nan 0.000 0.450 243 A N 1.458 124.228 122.820 -0.083 0.000 1.902 243 A HA -0.073 4.245 4.320 -0.003 0.000 0.217 243 A C 2.430 179.938 177.584 -0.126 0.000 1.181 243 A CA 2.100 54.089 52.037 -0.079 0.000 0.623 243 A CB -0.574 18.416 19.000 -0.016 0.000 0.818 243 A HN 0.271 nan 8.150 nan 0.000 0.443 244 A N -0.599 122.140 122.820 -0.136 0.000 1.902 244 A HA 0.008 4.327 4.320 -0.003 0.000 0.217 244 A C 2.228 179.651 177.584 -0.268 0.000 1.181 244 A CA 1.773 53.714 52.037 -0.160 0.000 0.623 244 A CB -0.906 18.025 19.000 -0.114 0.000 0.818 244 A HN 0.381 nan 8.150 nan 0.000 0.443 245 V N 0.526 120.191 119.914 -0.415 0.000 2.343 245 V HA -0.228 3.890 4.120 -0.003 0.000 0.247 245 V C 2.505 178.270 176.094 -0.549 0.000 1.051 245 V CA 2.100 64.060 62.300 -0.567 0.000 1.036 245 V CB -0.589 30.812 31.823 -0.702 0.000 0.654 245 V HN 0.420 nan 8.190 nan 0.000 0.451 246 K N 0.072 120.250 120.400 -0.371 0.000 2.063 246 K HA -0.135 4.183 4.320 -0.003 0.000 0.208 246 K C 2.480 178.930 176.600 -0.249 0.000 1.048 246 K CA 1.784 57.901 56.287 -0.282 0.000 0.928 246 K CB -0.883 31.511 32.500 -0.177 0.000 0.713 246 K HN 0.467 nan 8.250 nan 0.000 0.442 247 S N 0.774 116.348 115.700 -0.211 0.000 2.368 247 S HA -0.021 4.447 4.470 -0.003 0.000 0.224 247 S C 2.059 176.558 174.600 -0.170 0.000 1.029 247 S CA 0.582 58.691 58.200 -0.153 0.000 0.988 247 S CB -0.121 63.013 63.200 -0.109 0.000 0.838 247 S HN 0.215 nan 8.310 nan 0.000 0.462 248 I N 1.147 121.568 120.570 -0.248 0.000 2.226 248 I HA -0.183 3.985 4.170 -0.003 0.000 0.245 248 I C 2.514 178.453 176.117 -0.297 0.000 1.100 248 I CA 1.230 62.391 61.300 -0.231 0.000 1.374 248 I CB -0.294 37.529 38.000 -0.294 0.000 1.057 248 I HN 0.280 nan 8.210 nan 0.000 0.413 249 K N 0.989 121.056 120.400 -0.556 0.000 2.057 249 K HA -0.147 4.172 4.320 -0.003 0.000 0.207 249 K C 2.284 178.808 176.600 -0.127 0.000 1.049 249 K CA 1.573 57.597 56.287 -0.438 0.000 0.931 249 K CB -0.296 31.880 32.500 -0.541 0.000 0.714 249 K HN 0.303 nan 8.250 nan 0.000 0.440 250 A N 1.451 124.192 122.820 -0.131 0.000 1.933 250 A HA -0.093 4.226 4.320 -0.003 0.000 0.218 250 A C 2.342 179.912 177.584 -0.024 0.000 1.175 250 A CA 1.791 53.791 52.037 -0.061 0.000 0.628 250 A CB -0.626 18.333 19.000 -0.068 0.000 0.814 250 A HN 0.336 nan 8.150 nan 0.000 0.444 251 A N -0.040 122.768 122.820 -0.020 0.000 2.014 251 A HA 0.069 4.387 4.320 -0.003 0.000 0.218 251 A C 1.893 179.500 177.584 0.039 0.000 1.163 251 A CA 1.657 53.705 52.037 0.017 0.000 0.652 251 A CB -0.522 18.502 19.000 0.039 0.000 0.808 251 A HN 1.023 nan 8.150 nan 0.000 0.449 252 S N -0.232 115.508 115.700 0.066 0.000 2.484 252 S HA 0.201 4.669 4.470 -0.003 0.000 0.242 252 S C 0.977 175.639 174.600 0.104 0.000 1.158 252 S CA 0.367 58.603 58.200 0.061 0.000 1.162 252 S CB -0.287 62.998 63.200 0.142 0.000 0.850 252 S HN 0.620 nan 8.310 nan 0.000 0.477 253 S N 1.205 116.940 115.700 0.059 0.000 2.507 253 S HA -0.164 4.304 4.470 -0.003 0.000 0.235 253 S C 2.008 176.624 174.600 0.026 0.000 0.988 253 S CA 1.088 59.322 58.200 0.058 0.000 0.944 253 S CB -1.333 61.881 63.200 0.024 0.000 0.762 253 S HN 0.792 nan 8.310 nan 0.000 0.526 254 T N -0.209 114.342 114.554 -0.005 0.000 2.653 254 T HA -0.112 4.236 4.350 -0.003 0.000 0.268 254 T C 0.648 175.320 174.700 -0.048 0.000 1.035 254 T CA 1.210 63.288 62.100 -0.037 0.000 1.154 254 T CB -0.453 68.374 68.868 -0.069 0.000 0.862 254 T HN 0.364 nan 8.240 nan 0.000 0.441 255 E N 1.027 121.203 120.200 -0.041 0.000 2.199 255 E HA 0.449 4.797 4.350 -0.003 0.000 0.269 255 E C -0.687 175.801 176.600 -0.186 0.000 0.899 255 E CA -0.744 55.560 56.400 -0.160 0.000 0.772 255 E CB 1.768 31.325 29.700 -0.239 0.000 1.155 255 E HN 0.216 nan 8.360 nan 0.000 0.408 256 K N 2.263 122.499 120.400 -0.273 0.000 2.205 256 K HA 0.446 4.764 4.320 -0.003 0.000 0.279 256 K C -0.347 176.000 176.600 -0.421 0.000 1.027 256 K CA -0.340 55.859 56.287 -0.147 0.000 0.932 256 K CB 0.433 32.889 32.500 -0.073 0.000 1.032 256 K HN 0.299 nan 8.250 nan 0.000 0.466 257 F N 2.630 122.624 119.950 0.074 0.000 2.546 257 F HA 0.356 4.882 4.527 -0.003 0.000 0.320 257 F C -1.585 174.229 175.800 0.024 0.000 1.076 257 F CA -2.165 55.794 58.000 -0.069 0.000 0.928 257 F CB 1.212 40.058 39.000 -0.257 0.000 1.189 257 F HN 0.382 nan 8.300 nan 0.000 0.465 258 P HA 0.067 nan 4.420 nan 0.000 0.269 258 P C -0.072 177.352 177.300 0.206 0.000 1.215 258 P CA -0.090 63.085 63.100 0.127 0.000 0.780 258 P CB 1.136 32.875 31.700 0.064 0.000 0.898 259 D N 2.179 122.717 120.400 0.230 0.000 2.133 259 D HA -0.138 4.500 4.640 -0.003 0.000 0.195 259 D C 2.127 178.580 176.300 0.255 0.000 0.997 259 D CA 1.969 56.152 54.000 0.305 0.000 0.840 259 D CB -0.813 40.117 40.800 0.216 0.000 0.947 259 D HN 0.648 nan 8.370 nan 0.000 0.452 260 G N 0.291 109.195 108.800 0.173 0.000 2.462 260 G HA2 -0.288 3.671 3.960 -0.003 0.000 0.220 260 G HA3 -0.288 3.671 3.960 -0.003 0.000 0.220 260 G C 1.407 176.383 174.900 0.127 0.000 1.121 260 G CA 0.265 45.453 45.100 0.146 0.000 0.758 260 G HN 0.203 nan 8.290 nan 0.000 0.559 261 F N 0.706 120.586 119.950 -0.116 0.000 2.069 261 F HA -0.072 4.453 4.527 -0.003 0.000 0.298 261 F C 2.226 177.834 175.800 -0.320 0.000 1.113 261 F CA 1.247 59.070 58.000 -0.295 0.000 1.214 261 F CB -0.468 38.186 39.000 -0.577 0.000 0.978 261 F HN 0.271 nan 8.300 nan 0.000 0.474 262 W N 0.284 121.513 121.300 -0.119 0.000 2.611 262 W HA -0.025 4.634 4.660 -0.003 0.000 0.251 262 W C 1.582 178.184 176.519 0.140 0.000 1.265 262 W CA 0.314 57.450 57.345 -0.349 0.000 1.295 262 W CB -0.480 28.803 29.460 -0.295 0.000 1.129 262 W HN 0.011 nan 8.180 nan 0.000 0.630 263 L N 0.158 121.559 121.223 0.296 0.000 2.640 263 L HA 0.368 4.706 4.340 -0.003 0.000 0.230 263 L C 1.840 178.817 176.870 0.177 0.000 1.123 263 L CA 0.491 55.512 54.840 0.303 0.000 0.900 263 L CB -0.590 41.608 42.059 0.232 0.000 1.146 263 L HN 0.195 nan 8.230 nan 0.000 0.484 264 G N 0.662 109.532 108.800 0.116 0.000 2.155 264 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.257 264 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.257 264 G C 0.724 175.663 174.900 0.066 0.000 0.983 264 G CA 0.683 45.823 45.100 0.066 0.000 0.676 264 G HN 0.519 nan 8.290 nan 0.000 0.528 265 E N -0.510 119.738 120.200 0.080 0.000 2.318 265 E HA 0.114 4.463 4.350 -0.003 0.000 0.193 265 E C 1.155 177.806 176.600 0.086 0.000 0.998 265 E CA 0.540 56.988 56.400 0.079 0.000 0.859 265 E CB 0.211 29.962 29.700 0.084 0.000 0.812 265 E HN 0.684 nan 8.360 nan 0.000 0.492 266 Q N 0.399 120.268 119.800 0.115 0.000 2.394 266 Q HA 0.523 4.861 4.340 -0.003 0.000 0.273 266 Q C -1.048 175.100 176.000 0.248 0.000 1.089 266 Q CA -0.510 55.381 55.803 0.147 0.000 0.812 266 Q CB 2.541 31.366 28.738 0.146 0.000 1.353 266 Q HN 0.009 nan 8.270 nan 0.000 0.438 267 L N 0.898 122.243 121.223 0.203 0.000 2.319 267 L HA 0.770 5.108 4.340 -0.003 0.000 0.267 267 L C -0.788 176.165 176.870 0.139 0.000 1.011 267 L CA -1.180 53.815 54.840 0.259 0.000 0.818 267 L CB 1.920 44.071 42.059 0.153 0.000 1.316 267 L HN 0.286 nan 8.230 nan 0.000 0.432 268 V N 0.329 120.313 119.914 0.117 0.000 2.588 268 V HA 0.451 4.569 4.120 -0.003 0.000 0.304 268 V C -0.598 175.413 176.094 -0.137 0.000 1.042 268 V CA -0.560 61.612 62.300 -0.213 0.000 0.877 268 V CB 1.914 33.411 31.823 -0.543 0.000 0.996 268 V HN 0.863 nan 8.190 nan 0.000 0.425 269 c N 3.732 122.165 118.600 -0.278 0.000 2.493 269 c HA 0.704 5.272 4.570 -0.003 0.000 0.326 269 c C -0.568 173.392 174.090 -0.216 0.000 1.200 269 c CA -0.935 55.358 56.329 -0.060 0.000 1.739 269 c CB 1.505 43.997 42.510 -0.030 0.000 2.300 269 c HN 0.870 nan 8.230 nan 0.000 0.500 270 W N 0.667 122.022 121.300 0.092 0.000 2.864 270 W HA 0.381 5.040 4.660 -0.003 0.000 0.343 270 W C -0.438 176.106 176.519 0.042 0.000 1.109 270 W CA -0.458 56.916 57.345 0.048 0.000 1.192 270 W CB 1.193 30.672 29.460 0.033 0.000 1.426 270 W HN 0.706 nan 8.180 nan 0.000 0.529 271 Q N 1.213 121.161 119.800 0.248 0.000 2.349 271 Q HA 0.238 4.576 4.340 -0.003 0.000 0.287 271 Q C 0.412 176.512 176.000 0.166 0.000 1.044 271 Q CA 0.043 55.936 55.803 0.151 0.000 0.918 271 Q CB 0.448 29.251 28.738 0.108 0.000 1.242 271 Q HN 0.404 nan 8.270 nan 0.000 0.405 272 A N 2.034 124.927 122.820 0.123 0.000 2.583 272 A HA 0.255 4.574 4.320 -0.003 0.000 0.249 272 A C 1.299 178.952 177.584 0.116 0.000 1.035 272 A CA 0.773 52.881 52.037 0.118 0.000 0.777 272 A CB -0.940 18.109 19.000 0.083 0.000 0.942 272 A HN 1.104 nan 8.150 nan 0.000 0.516 273 G N 2.040 110.923 108.800 0.138 0.000 2.160 273 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.251 273 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.251 273 G C 0.678 175.628 174.900 0.084 0.000 1.008 273 G CA 1.331 46.505 45.100 0.123 0.000 0.724 273 G HN 2.190 nan 8.290 nan 0.000 0.514 274 T N -3.324 111.267 114.554 0.062 0.000 3.040 274 T HA 0.357 4.706 4.350 -0.003 0.000 0.266 274 T C 0.900 175.465 174.700 -0.224 0.000 1.005 274 T CA 0.830 62.930 62.100 0.000 0.000 0.906 274 T CB 0.453 69.377 68.868 0.092 0.000 1.082 274 T HN 0.376 nan 8.240 nan 0.000 0.531 275 T N 6.139 120.427 114.554 -0.444 0.000 2.778 275 T HA 0.161 4.509 4.350 -0.003 0.000 0.282 275 T C -2.227 171.782 174.700 -1.151 0.000 0.983 275 T CA -0.506 60.853 62.100 -1.236 0.000 1.193 275 T CB 0.571 68.492 68.868 -1.579 0.000 0.938 275 T HN 0.259 nan 8.240 nan 0.000 0.523 276 P HA 0.099 nan 4.420 nan 0.000 0.237 276 P C 0.201 177.273 177.300 -0.380 0.000 1.788 276 P CA -0.369 62.425 63.100 -0.510 0.000 1.061 276 P CB -0.221 31.274 31.700 -0.342 0.000 1.967 277 W N 2.455 123.671 121.300 -0.140 0.000 2.321 277 W HA -0.288 4.370 4.660 -0.003 0.000 0.306 277 W C 2.121 178.643 176.519 0.005 0.000 1.217 277 W CA 1.513 58.847 57.345 -0.018 0.000 1.257 277 W CB -1.564 27.846 29.460 -0.083 0.000 1.145 277 W HN 0.295 nan 8.180 nan 0.000 0.509 278 N N 1.829 120.576 118.700 0.078 0.000 2.258 278 N HA -0.243 4.495 4.740 -0.003 0.000 0.187 278 N C 1.378 176.849 175.510 -0.065 0.000 1.012 278 N CA 2.230 55.241 53.050 -0.064 0.000 0.870 278 N CB -1.349 36.963 38.487 -0.291 0.000 0.977 278 N HN 0.462 nan 8.380 nan 0.000 0.434 279 I N -4.589 115.895 120.570 -0.144 0.000 3.251 279 I HA 0.219 4.387 4.170 -0.003 0.000 0.277 279 I C -0.429 175.540 176.117 -0.246 0.000 1.268 279 I CA -0.074 61.085 61.300 -0.235 0.000 1.449 279 I CB -0.255 37.529 38.000 -0.360 0.000 1.083 279 I HN -0.181 nan 8.210 nan 0.000 0.464 280 F N 3.768 123.781 119.950 0.105 0.000 2.399 280 F HA 0.562 5.087 4.527 -0.003 0.000 0.334 280 F C -1.997 173.924 175.800 0.202 0.000 1.097 280 F CA -2.885 55.233 58.000 0.197 0.000 1.076 280 F CB 0.496 39.624 39.000 0.213 0.000 1.162 280 F HN -0.135 nan 8.300 nan 0.000 0.495 281 P HA 0.258 nan 4.420 nan 0.000 0.276 281 P C -0.918 176.600 177.300 0.363 0.000 1.252 281 P CA -0.300 62.980 63.100 0.301 0.000 0.802 281 P CB 1.677 33.505 31.700 0.213 0.000 1.035 282 V N -0.829 119.231 119.914 0.242 0.000 2.716 282 V HA 0.561 4.679 4.120 -0.003 0.000 0.304 282 V C 0.071 176.278 176.094 0.188 0.000 1.053 282 V CA -0.792 61.648 62.300 0.233 0.000 0.984 282 V CB 0.805 32.718 31.823 0.149 0.000 1.021 282 V HN 0.303 nan 8.190 nan 0.000 0.467 283 I N 2.619 123.300 120.570 0.185 0.000 2.433 283 I HA 0.489 4.657 4.170 -0.003 0.000 0.292 283 I C -0.035 176.105 176.117 0.038 0.000 1.001 283 I CA -0.204 61.146 61.300 0.084 0.000 1.119 283 I CB 2.055 40.086 38.000 0.052 0.000 1.289 283 I HN 0.689 nan 8.210 nan 0.000 0.438 284 S N 6.994 122.688 115.700 -0.010 0.000 2.456 284 S HA 0.613 5.082 4.470 -0.003 0.000 0.316 284 S C -0.456 174.087 174.600 -0.096 0.000 1.089 284 S CA -0.600 57.555 58.200 -0.074 0.000 1.101 284 S CB 1.118 64.278 63.200 -0.068 0.000 0.995 284 S HN 0.345 nan 8.310 nan 0.000 0.468 285 L N 3.857 124.956 121.223 -0.206 0.000 2.305 285 L HA 0.495 4.833 4.340 -0.003 0.000 0.284 285 L C -1.247 175.418 176.870 -0.341 0.000 1.013 285 L CA -0.796 53.904 54.840 -0.234 0.000 0.819 285 L CB 0.639 42.533 42.059 -0.275 0.000 1.227 285 L HN 0.586 nan 8.230 nan 0.000 0.417 286 Y N 3.943 123.999 120.300 -0.406 0.000 2.313 286 Y HA 0.515 5.063 4.550 -0.003 0.000 0.332 286 Y C 0.121 175.738 175.900 -0.472 0.000 1.071 286 Y CA -0.356 57.478 58.100 -0.443 0.000 1.169 286 Y CB 1.136 39.391 38.460 -0.342 0.000 1.192 286 Y HN 0.364 nan 8.280 nan 0.000 0.487 287 L N 4.028 124.883 121.223 -0.612 0.000 2.342 287 L HA 0.496 4.834 4.340 -0.003 0.000 0.271 287 L C 0.020 176.666 176.870 -0.373 0.000 1.008 287 L CA -1.116 53.392 54.840 -0.554 0.000 0.818 287 L CB 1.809 43.370 42.059 -0.829 0.000 1.296 287 L HN 0.596 nan 8.230 nan 0.000 0.427 288 M N 1.356 120.890 119.600 -0.110 0.000 2.251 288 M HA 0.199 4.677 4.480 -0.003 0.000 0.343 288 M C 0.482 176.876 176.300 0.157 0.000 1.245 288 M CA 0.371 55.694 55.300 0.038 0.000 1.061 288 M CB 0.707 33.352 32.600 0.075 0.000 1.723 288 M HN 0.742 nan 8.290 nan 0.000 0.449 289 G N 3.078 112.025 108.800 0.245 0.000 2.532 289 G HA2 0.238 4.196 3.960 -0.003 0.000 0.291 289 G HA3 0.238 4.196 3.960 -0.003 0.000 0.291 289 G C 0.009 175.075 174.900 0.276 0.000 1.349 289 G CA -0.393 44.947 45.100 0.399 0.000 1.038 289 G HN 0.870 nan 8.290 nan 0.000 0.518 290 E N -1.594 118.760 120.200 0.256 0.000 2.474 290 E HA 0.115 4.463 4.350 -0.003 0.000 0.194 290 E C 0.070 176.739 176.600 0.116 0.000 1.041 290 E CA 0.089 56.585 56.400 0.159 0.000 0.874 290 E CB 0.720 30.491 29.700 0.119 0.000 0.914 290 E HN 0.036 nan 8.360 nan 0.000 0.498 291 V N 1.417 121.411 119.914 0.133 0.000 2.715 291 V HA 0.118 4.236 4.120 -0.003 0.000 0.310 291 V C 0.282 176.437 176.094 0.101 0.000 1.054 291 V CA -0.766 61.594 62.300 0.100 0.000 0.928 291 V CB 1.975 33.856 31.823 0.096 0.000 1.007 291 V HN 0.025 nan 8.190 nan 0.000 0.437 292 T N 4.661 119.261 114.554 0.076 0.000 2.923 292 T HA -0.022 4.327 4.350 -0.003 0.000 0.304 292 T C 0.929 175.676 174.700 0.078 0.000 1.044 292 T CA 0.616 62.757 62.100 0.069 0.000 1.141 292 T CB -0.297 68.602 68.868 0.051 0.000 1.023 292 T HN 0.848 nan 8.240 nan 0.000 0.533 293 N N 0.716 119.463 118.700 0.078 0.000 2.681 293 N HA -0.164 4.575 4.740 -0.003 0.000 0.250 293 N C -0.112 175.462 175.510 0.108 0.000 1.133 293 N CA 0.953 54.051 53.050 0.081 0.000 0.732 293 N CB -0.533 37.993 38.487 0.065 0.000 1.107 293 N HN 0.753 nan 8.380 nan 0.000 0.559 294 Q N 0.926 120.806 119.800 0.133 0.000 2.333 294 Q HA 0.545 4.884 4.340 -0.003 0.000 0.267 294 Q C -0.501 175.631 176.000 0.220 0.000 1.012 294 Q CA -0.244 55.665 55.803 0.176 0.000 0.824 294 Q CB 1.792 30.642 28.738 0.186 0.000 1.290 294 Q HN 0.297 nan 8.270 nan 0.000 0.449 295 S N 2.773 118.625 115.700 0.254 0.000 2.732 295 S HA 0.898 5.366 4.470 -0.003 0.000 0.293 295 S C -0.698 174.098 174.600 0.326 0.000 1.159 295 S CA -0.657 57.693 58.200 0.249 0.000 0.847 295 S CB 1.378 64.688 63.200 0.183 0.000 1.169 295 S HN 0.592 nan 8.310 nan 0.000 0.501 296 F N -1.452 118.531 119.950 0.055 0.000 2.685 296 F HA 0.876 5.401 4.527 -0.003 0.000 0.315 296 F C -0.847 174.759 175.800 -0.323 0.000 1.126 296 F CA -1.255 56.636 58.000 -0.183 0.000 0.950 296 F CB 1.348 40.041 39.000 -0.512 0.000 1.360 296 F HN 0.972 nan 8.300 nan 0.000 0.469 297 R N 1.959 122.228 120.500 -0.386 0.000 2.795 297 R HA 0.851 5.189 4.340 -0.003 0.000 0.275 297 R C -1.617 174.429 176.300 -0.423 0.000 0.981 297 R CA -0.963 54.688 56.100 -0.749 0.000 0.917 297 R CB 2.590 32.056 30.300 -1.391 0.000 1.202 297 R HN 1.000 nan 8.270 nan 0.000 0.469 298 I N -0.781 119.502 120.570 -0.479 0.000 2.474 298 I HA 0.500 4.668 4.170 -0.003 0.000 0.294 298 I C -0.981 175.048 176.117 -0.146 0.000 1.005 298 I CA -0.785 60.295 61.300 -0.366 0.000 1.113 298 I CB 2.501 39.994 38.000 -0.845 0.000 1.289 298 I HN 0.489 nan 8.210 nan 0.000 0.436 299 T N 7.064 121.676 114.554 0.098 0.000 2.771 299 T HA 0.601 4.949 4.350 -0.003 0.000 0.281 299 T C -0.105 174.739 174.700 0.241 0.000 0.982 299 T CA -0.263 61.905 62.100 0.114 0.000 0.978 299 T CB 1.244 70.153 68.868 0.068 0.000 0.930 299 T HN 0.414 nan 8.240 nan 0.000 0.447 300 I N 3.858 124.543 120.570 0.193 0.000 2.336 300 I HA 0.388 4.557 4.170 -0.003 0.000 0.292 300 I C -0.032 176.185 176.117 0.167 0.000 0.991 300 I CA -0.791 60.628 61.300 0.198 0.000 1.227 300 I CB 1.091 39.231 38.000 0.234 0.000 1.366 300 I HN 0.340 nan 8.210 nan 0.000 0.466 301 L N 7.505 128.758 121.223 0.050 0.000 2.416 301 L HA 0.374 4.713 4.340 -0.003 0.000 0.262 301 L C -1.206 175.508 176.870 -0.259 0.000 1.093 301 L CA -1.554 53.267 54.840 -0.032 0.000 0.801 301 L CB 0.714 42.715 42.059 -0.096 0.000 1.191 301 L HN 0.392 nan 8.230 nan 0.000 0.459 302 P HA -0.171 nan 4.420 nan 0.000 0.220 302 P C 0.903 177.850 177.300 -0.589 0.000 1.148 302 P CA 1.161 63.693 63.100 -0.947 0.000 0.803 302 P CB 0.289 31.823 31.700 -0.278 0.000 0.782 303 Q N -0.343 119.125 119.800 -0.553 0.000 2.364 303 Q HA -0.138 4.200 4.340 -0.003 0.000 0.209 303 Q C 2.389 178.199 176.000 -0.317 0.000 0.977 303 Q CA 1.408 56.779 55.803 -0.720 0.000 0.885 303 Q CB -0.478 27.713 28.738 -0.911 0.000 0.941 303 Q HN 0.459 nan 8.270 nan 0.000 0.464 304 Q N -1.266 118.382 119.800 -0.254 0.000 2.107 304 Q HA -0.067 4.272 4.340 -0.003 0.000 0.195 304 Q C 1.247 177.251 176.000 0.006 0.000 0.964 304 Q CA 0.953 56.706 55.803 -0.084 0.000 0.833 304 Q CB 0.107 28.831 28.738 -0.023 0.000 0.910 304 Q HN 0.662 nan 8.270 nan 0.000 0.465 305 Y N -0.965 119.338 120.300 0.004 0.000 2.529 305 Y HA 0.330 4.878 4.550 -0.003 0.000 0.290 305 Y C 0.012 175.904 175.900 -0.015 0.000 1.177 305 Y CA -0.019 58.055 58.100 -0.044 0.000 1.305 305 Y CB -0.079 38.335 38.460 -0.076 0.000 1.047 305 Y HN -0.143 nan 8.280 nan 0.000 0.522 306 L N 4.294 125.545 121.223 0.047 0.000 2.353 306 L HA 0.453 4.791 4.340 -0.003 0.000 0.270 306 L C -0.417 176.641 176.870 0.313 0.000 1.003 306 L CA -0.896 54.044 54.840 0.168 0.000 0.862 306 L CB 1.197 43.225 42.059 -0.051 0.000 1.221 306 L HN 0.214 nan 8.230 nan 0.000 0.430 307 R N 2.677 123.371 120.500 0.323 0.000 2.407 307 R HA 0.643 4.981 4.340 -0.003 0.000 0.303 307 R C -2.824 173.661 176.300 0.307 0.000 0.981 307 R CA -1.891 54.392 56.100 0.304 0.000 0.905 307 R CB 1.024 31.420 30.300 0.160 0.000 1.099 307 R HN 0.125 nan 8.270 nan 0.000 0.459 308 P HA -0.027 nan 4.420 nan 0.000 0.267 308 P C -0.807 176.457 177.300 -0.060 0.000 1.205 308 P CA -0.273 62.737 63.100 -0.149 0.000 0.765 308 P CB 0.882 32.522 31.700 -0.100 0.000 0.828 309 V N 4.234 124.092 119.914 -0.093 0.000 2.348 309 V HA 0.066 4.184 4.120 -0.003 0.000 0.270 309 V C 0.771 176.838 176.094 -0.045 0.000 1.037 309 V CA -0.602 61.679 62.300 -0.032 0.000 0.872 309 V CB 0.385 32.206 31.823 -0.003 0.000 1.002 309 V HN 0.613 nan 8.190 nan 0.000 0.464 310 E N 4.464 124.645 120.200 -0.031 0.000 0.980 310 E HA -0.243 4.105 4.350 -0.003 0.000 0.327 310 E C 0.359 176.939 176.600 -0.033 0.000 0.537 310 E CA 0.399 56.781 56.400 -0.031 0.000 1.202 310 E CB -0.283 29.399 29.700 -0.029 0.000 0.593 310 E HN 0.816 nan 8.360 nan 0.000 0.345 311 D N 2.861 123.239 120.400 -0.037 0.000 2.629 311 D HA -0.113 4.525 4.640 -0.003 0.000 0.228 311 D C 1.692 177.979 176.300 -0.022 0.000 1.127 311 D CA 0.679 54.660 54.000 -0.032 0.000 0.855 311 D CB 0.918 41.704 40.800 -0.024 0.000 1.180 311 D HN 0.284 nan 8.370 nan 0.000 0.484 312 V N 2.956 122.859 119.914 -0.019 0.000 2.231 312 V HA -0.063 4.055 4.120 -0.003 0.000 0.248 312 V C 1.054 177.141 176.094 -0.011 0.000 1.054 312 V CA 1.921 64.212 62.300 -0.014 0.000 1.015 312 V CB -1.075 30.741 31.823 -0.011 0.000 0.638 312 V HN 0.894 nan 8.190 nan 0.000 0.444 313 A N -0.215 122.600 122.820 -0.008 0.000 1.884 313 A HA 0.466 4.784 4.320 -0.003 0.000 0.243 313 A C 0.484 178.067 177.584 -0.001 0.000 1.556 313 A CA 0.373 52.407 52.037 -0.005 0.000 1.608 313 A CB -1.101 17.896 19.000 -0.005 0.000 0.932 313 A HN 2.057 nan 8.150 nan 0.000 0.813 314 T N -1.034 113.520 114.554 0.001 0.000 3.626 314 T HA -0.124 4.225 4.350 -0.003 0.000 0.393 314 T C 0.433 175.138 174.700 0.008 0.000 0.765 314 T CA 1.236 63.339 62.100 0.006 0.000 2.006 314 T CB -2.801 66.070 68.868 0.006 0.000 1.739 314 T HN 2.319 nan 8.240 nan 0.000 0.720 315 S N -0.190 115.515 115.700 0.008 0.000 2.758 315 S HA 0.529 4.998 4.470 -0.003 0.000 0.292 315 S C 0.663 175.275 174.600 0.021 0.000 1.131 315 S CA -1.049 57.157 58.200 0.011 0.000 0.997 315 S CB 1.482 64.685 63.200 0.005 0.000 1.111 315 S HN 0.548 nan 8.310 nan 0.000 0.552 316 Q N 0.321 120.134 119.800 0.022 0.000 2.239 316 Q HA 0.252 4.590 4.340 -0.003 0.000 0.219 316 Q C -1.117 174.911 176.000 0.047 0.000 0.901 316 Q CA 0.175 55.999 55.803 0.035 0.000 0.949 316 Q CB -0.324 28.431 28.738 0.029 0.000 1.038 316 Q HN 0.588 nan 8.270 nan 0.000 0.458 317 D N 0.278 120.705 120.400 0.044 0.000 2.936 317 D HA 0.178 4.816 4.640 -0.003 0.000 0.238 317 D C -1.486 174.847 176.300 0.055 0.000 1.248 317 D CA -0.554 53.482 54.000 0.059 0.000 0.903 317 D CB 1.508 42.323 40.800 0.025 0.000 1.544 317 D HN -0.119 nan 8.370 nan 0.000 0.543 318 D N 1.619 122.087 120.400 0.113 0.000 2.359 318 D HA 0.262 4.900 4.640 -0.003 0.000 0.230 318 D C -0.418 175.875 176.300 -0.012 0.000 1.118 318 D CA -0.225 53.795 54.000 0.033 0.000 0.844 318 D CB 0.725 41.625 40.800 0.166 0.000 1.059 318 D HN 0.253 nan 8.370 nan 0.000 0.493 319 c N 2.978 121.479 118.600 -0.165 0.000 2.388 319 c HA 0.496 5.064 4.570 -0.003 0.000 0.362 319 c C -0.255 173.678 174.090 -0.262 0.000 1.266 319 c CA -0.620 55.661 56.329 -0.079 0.000 2.028 319 c CB -0.740 41.753 42.510 -0.029 0.000 2.440 319 c HN 0.489 nan 8.230 nan 0.000 0.547 320 Y N 0.758 121.212 120.300 0.257 0.000 2.499 320 Y HA 0.570 5.118 4.550 -0.003 0.000 0.347 320 Y C 0.078 176.170 175.900 0.320 0.000 0.987 320 Y CA -0.778 57.496 58.100 0.290 0.000 1.044 320 Y CB 1.350 40.025 38.460 0.358 0.000 1.245 320 Y HN 0.547 nan 8.280 nan 0.000 0.461 321 K N 2.057 122.681 120.400 0.373 0.000 2.324 321 K HA 0.427 4.746 4.320 -0.003 0.000 0.253 321 K C -1.461 175.219 176.600 0.134 0.000 0.932 321 K CA -0.780 55.632 56.287 0.209 0.000 0.799 321 K CB 1.067 33.642 32.500 0.125 0.000 1.154 321 K HN 0.571 nan 8.250 nan 0.000 0.425 322 F N 3.466 123.201 119.950 -0.360 0.000 2.533 322 F HA 0.205 4.730 4.527 -0.003 0.000 0.378 322 F C 0.387 176.157 175.800 -0.050 0.000 1.070 322 F CA -0.138 57.666 58.000 -0.327 0.000 1.172 322 F CB 0.697 39.299 39.000 -0.662 0.000 1.085 322 F HN 0.655 nan 8.300 nan 0.000 0.552 323 A N 7.873 130.539 122.820 -0.256 0.000 2.640 323 A HA 0.379 4.698 4.320 -0.003 0.000 0.282 323 A C 0.150 177.538 177.584 -0.327 0.000 1.357 323 A CA -0.181 51.741 52.037 -0.192 0.000 0.946 323 A CB -1.091 17.891 19.000 -0.029 0.000 1.065 323 A HN 0.616 nan 8.150 nan 0.000 0.541 324 I N 1.061 121.219 120.570 -0.686 0.000 2.436 324 I HA 0.397 4.565 4.170 -0.003 0.000 0.289 324 I C 0.044 176.134 176.117 -0.045 0.000 1.010 324 I CA -0.322 60.721 61.300 -0.428 0.000 1.098 324 I CB 2.237 39.843 38.000 -0.657 0.000 1.266 324 I HN 0.320 nan 8.210 nan 0.000 0.434 325 S N 4.483 120.177 115.700 -0.010 0.000 2.720 325 S HA 0.594 5.063 4.470 -0.003 0.000 0.287 325 S C -1.008 173.331 174.600 -0.436 0.000 1.168 325 S CA -0.974 57.092 58.200 -0.223 0.000 0.832 325 S CB 1.858 64.963 63.200 -0.158 0.000 1.166 325 S HN 0.625 nan 8.310 nan 0.000 0.493 326 Q N 0.055 119.438 119.800 -0.695 0.000 2.205 326 Q HA 0.792 5.130 4.340 -0.003 0.000 0.249 326 Q C -0.588 175.289 176.000 -0.205 0.000 0.948 326 Q CA -0.713 54.811 55.803 -0.465 0.000 0.895 326 Q CB 1.537 29.945 28.738 -0.550 0.000 1.249 326 Q HN 0.651 nan 8.270 nan 0.000 0.458 327 S N 0.006 115.639 115.700 -0.111 0.000 2.564 327 S HA 0.404 4.873 4.470 -0.003 0.000 0.274 327 S C -0.391 174.181 174.600 -0.047 0.000 1.124 327 S CA -0.221 57.935 58.200 -0.073 0.000 0.869 327 S CB 1.738 64.898 63.200 -0.066 0.000 1.105 327 S HN 0.768 nan 8.310 nan 0.000 0.472 328 S N 0.827 116.499 115.700 -0.047 0.000 2.578 328 S HA 0.169 4.637 4.470 -0.003 0.000 0.231 328 S C 0.640 175.193 174.600 -0.079 0.000 0.994 328 S CA 0.369 58.548 58.200 -0.036 0.000 0.956 328 S CB -0.187 63.003 63.200 -0.017 0.000 0.870 328 S HN 0.954 nan 8.310 nan 0.000 0.494 329 T N -1.779 112.714 114.554 -0.102 0.000 3.380 329 T HA 0.632 4.980 4.350 -0.003 0.000 0.289 329 T C 0.778 175.369 174.700 -0.181 0.000 1.012 329 T CA 0.017 62.029 62.100 -0.145 0.000 0.944 329 T CB -0.017 68.777 68.868 -0.123 0.000 1.172 329 T HN 1.246 nan 8.240 nan 0.000 0.502 330 G N 1.071 109.772 108.800 -0.165 0.000 2.685 330 G HA2 -0.036 3.922 3.960 -0.003 0.000 0.387 330 G HA3 -0.036 3.922 3.960 -0.003 0.000 0.387 330 G C -0.467 174.389 174.900 -0.073 0.000 1.324 330 G CA -0.637 44.385 45.100 -0.130 0.000 0.878 330 G HN 0.522 nan 8.290 nan 0.000 0.527 331 T N -0.022 114.512 114.554 -0.034 0.000 2.897 331 T HA 0.528 4.876 4.350 -0.003 0.000 0.294 331 T C 0.216 174.892 174.700 -0.041 0.000 1.004 331 T CA 0.064 62.157 62.100 -0.012 0.000 1.106 331 T CB 1.438 70.321 68.868 0.025 0.000 0.949 331 T HN 1.125 nan 8.240 nan 0.000 0.520 332 V N 4.780 124.676 119.914 -0.031 0.000 2.443 332 V HA 0.331 4.449 4.120 -0.003 0.000 0.293 332 V C -0.174 175.925 176.094 0.008 0.000 1.021 332 V CA -0.702 61.581 62.300 -0.028 0.000 0.848 332 V CB 1.534 33.330 31.823 -0.045 0.000 0.998 332 V HN 0.893 nan 8.190 nan 0.000 0.424 333 M N 4.580 124.202 119.600 0.036 0.000 2.261 333 M HA 0.396 4.875 4.480 -0.003 0.000 0.349 333 M C 0.971 177.323 176.300 0.088 0.000 1.305 333 M CA 0.113 55.451 55.300 0.063 0.000 1.240 333 M CB 0.667 33.318 32.600 0.084 0.000 1.394 333 M HN 0.794 nan 8.290 nan 0.000 0.438 334 G N 1.099 109.943 108.800 0.074 0.000 2.508 334 G HA2 0.457 4.415 3.960 -0.003 0.000 0.278 334 G HA3 0.457 4.415 3.960 -0.003 0.000 0.278 334 G C 0.896 175.864 174.900 0.112 0.000 1.389 334 G CA -0.001 45.149 45.100 0.083 0.000 1.050 334 G HN 0.740 nan 8.290 nan 0.000 0.522 335 A N -1.109 121.783 122.820 0.120 0.000 1.940 335 A HA -0.063 4.255 4.320 -0.003 0.000 0.219 335 A C 2.581 180.256 177.584 0.150 0.000 1.176 335 A CA 3.021 55.149 52.037 0.152 0.000 0.631 335 A CB -0.992 18.149 19.000 0.235 0.000 0.814 335 A HN 1.333 nan 8.150 nan 0.000 0.446 336 V N -2.264 117.728 119.914 0.131 0.000 2.594 336 V HA -0.170 3.949 4.120 -0.003 0.000 0.253 336 V C 2.050 178.220 176.094 0.127 0.000 1.069 336 V CA 1.609 63.978 62.300 0.116 0.000 1.082 336 V CB -0.867 31.012 31.823 0.094 0.000 0.680 336 V HN 0.412 nan 8.190 nan 0.000 0.469 337 I N -0.047 120.617 120.570 0.157 0.000 2.277 337 I HA -0.055 4.113 4.170 -0.003 0.000 0.243 337 I C 2.657 178.982 176.117 0.347 0.000 1.094 337 I CA 1.763 63.202 61.300 0.232 0.000 1.393 337 I CB -0.919 37.194 38.000 0.188 0.000 1.078 337 I HN 0.323 nan 8.210 nan 0.000 0.417 338 M N 0.116 119.878 119.600 0.268 0.000 2.229 338 M HA -0.176 4.302 4.480 -0.003 0.000 0.264 338 M C 1.973 178.385 176.300 0.187 0.000 1.063 338 M CA 1.386 56.853 55.300 0.278 0.000 1.114 338 M CB -0.500 32.188 32.600 0.146 0.000 1.387 338 M HN 0.208 nan 8.290 nan 0.000 0.420 339 E N 0.249 120.503 120.200 0.092 0.000 2.171 339 E HA -0.162 4.186 4.350 -0.003 0.000 0.197 339 E C 1.917 178.466 176.600 -0.084 0.000 0.997 339 E CA 1.093 57.500 56.400 0.010 0.000 0.810 339 E CB -0.283 29.442 29.700 0.042 0.000 0.738 339 E HN 0.631 nan 8.360 nan 0.000 0.467 340 G N -0.444 108.206 108.800 -0.250 0.000 2.920 340 G HA2 0.107 4.065 3.960 -0.003 0.000 0.208 340 G HA3 0.107 4.065 3.960 -0.003 0.000 0.208 340 G C 0.017 174.344 174.900 -0.955 0.000 1.159 340 G CA -0.012 44.693 45.100 -0.659 0.000 0.784 340 G HN -0.006 nan 8.290 nan 0.000 0.535 341 F N -2.638 117.372 119.950 0.101 0.000 2.664 341 F HA 0.480 5.005 4.527 -0.002 0.000 0.317 341 F C -1.067 174.796 175.800 0.105 0.000 1.108 341 F CA -1.810 56.257 58.000 0.113 0.000 0.957 341 F CB 1.376 40.480 39.000 0.174 0.000 1.365 341 F HN -0.130 nan 8.300 nan 0.000 0.475 342 Y N 2.061 122.443 120.300 0.137 0.000 2.353 342 Y HA 0.678 5.227 4.550 -0.003 0.000 0.340 342 Y C -1.122 174.656 175.900 -0.204 0.000 0.972 342 Y CA -1.497 56.581 58.100 -0.036 0.000 1.157 342 Y CB 0.830 39.259 38.460 -0.051 0.000 1.157 342 Y HN 0.309 nan 8.280 nan 0.000 0.495 343 V N 7.470 127.065 119.914 -0.531 0.000 2.370 343 V HA 0.345 4.464 4.120 -0.003 0.000 0.283 343 V C -0.532 174.973 176.094 -0.982 0.000 1.023 343 V CA -0.983 60.803 62.300 -0.857 0.000 0.857 343 V CB 1.238 32.611 31.823 -0.749 0.000 0.985 343 V HN 0.548 nan 8.190 nan 0.000 0.443 344 V N 5.800 125.078 119.914 -1.060 0.000 2.350 344 V HA 0.385 4.503 4.120 -0.003 0.000 0.276 344 V C -0.316 175.265 176.094 -0.855 0.000 1.028 344 V CA -0.247 61.564 62.300 -0.815 0.000 0.860 344 V CB 0.865 32.339 31.823 -0.582 0.000 0.990 344 V HN 0.715 nan 8.190 nan 0.000 0.453 345 F N 2.846 122.293 119.950 -0.839 0.000 2.499 345 F HA 0.268 4.793 4.527 -0.003 0.000 0.353 345 F C 0.895 176.346 175.800 -0.581 0.000 1.196 345 F CA -0.456 56.997 58.000 -0.911 0.000 1.244 345 F CB 0.365 38.277 39.000 -1.815 0.000 1.577 345 F HN 0.429 nan 8.300 nan 0.000 0.614 346 D N 2.723 123.008 120.400 -0.190 0.000 2.551 346 D HA 0.068 4.707 4.640 -0.003 0.000 0.223 346 D C 1.460 177.783 176.300 0.039 0.000 1.144 346 D CA 0.175 54.139 54.000 -0.061 0.000 1.025 346 D CB 0.232 41.005 40.800 -0.046 0.000 1.085 346 D HN 0.438 nan 8.370 nan 0.000 0.506 347 R N 1.593 122.150 120.500 0.095 0.000 2.081 347 R HA -0.134 4.205 4.340 -0.003 0.000 0.235 347 R C 2.148 178.555 176.300 0.179 0.000 1.131 347 R CA 1.482 57.725 56.100 0.238 0.000 0.960 347 R CB -0.093 30.383 30.300 0.293 0.000 0.856 347 R HN 0.364 nan 8.270 nan 0.000 0.436 348 A N 1.206 124.102 122.820 0.127 0.000 1.917 348 A HA -0.173 4.145 4.320 -0.003 0.000 0.219 348 A C 1.747 179.358 177.584 0.045 0.000 1.182 348 A CA 1.405 53.495 52.037 0.088 0.000 0.633 348 A CB -0.241 18.800 19.000 0.068 0.000 0.819 348 A HN 0.240 nan 8.150 nan 0.000 0.448 349 R N -1.551 118.957 120.500 0.013 0.000 2.507 349 R HA 0.207 4.545 4.340 -0.003 0.000 0.298 349 R C -0.033 176.267 176.300 0.000 0.000 0.999 349 R CA 0.172 56.258 56.100 -0.025 0.000 1.082 349 R CB 0.061 30.298 30.300 -0.104 0.000 1.246 349 R HN 0.494 nan 8.270 nan 0.000 0.553 350 K N 2.077 122.511 120.400 0.057 0.000 3.278 350 K HA -0.241 4.077 4.320 -0.003 0.000 0.270 350 K C -1.072 175.586 176.600 0.097 0.000 0.955 350 K CA 0.846 57.188 56.287 0.092 0.000 0.723 350 K CB -0.641 31.891 32.500 0.053 0.000 1.382 350 K HN 0.458 nan 8.250 nan 0.000 0.461 351 R N -0.108 120.449 120.500 0.095 0.000 2.710 351 R HA 0.633 4.971 4.340 -0.003 0.000 0.270 351 R C -0.902 175.458 176.300 0.100 0.000 1.021 351 R CA -1.177 54.995 56.100 0.120 0.000 0.889 351 R CB 1.140 31.487 30.300 0.078 0.000 1.243 351 R HN 0.076 nan 8.270 nan 0.000 0.464 352 I N 1.100 121.729 120.570 0.097 0.000 2.436 352 I HA 0.457 4.625 4.170 -0.003 0.000 0.289 352 I C -0.036 175.950 176.117 -0.219 0.000 1.010 352 I CA -0.911 60.259 61.300 -0.217 0.000 1.098 352 I CB 2.307 40.101 38.000 -0.343 0.000 1.266 352 I HN 0.884 nan 8.210 nan 0.000 0.434 353 G N 5.266 113.704 108.800 -0.603 0.000 2.389 353 G HA2 0.730 4.688 3.960 -0.003 0.000 0.328 353 G HA3 0.730 4.688 3.960 -0.003 0.000 0.328 353 G C -1.330 173.016 174.900 -0.924 0.000 1.133 353 G CA -0.233 44.271 45.100 -0.994 0.000 0.891 353 G HN 0.327 nan 8.290 nan 0.000 0.485 354 F N 0.362 119.967 119.950 -0.575 0.000 2.540 354 F HA 0.750 5.275 4.527 -0.003 0.000 0.317 354 F C 0.409 176.049 175.800 -0.268 0.000 1.104 354 F CA -0.577 57.196 58.000 -0.379 0.000 0.913 354 F CB 2.739 41.546 39.000 -0.321 0.000 1.170 354 F HN 0.721 nan 8.300 nan 0.000 0.450 355 A N 1.381 124.240 122.820 0.066 0.000 2.587 355 A HA 0.736 5.055 4.320 -0.003 0.000 0.293 355 A C -1.468 176.320 177.584 0.340 0.000 1.087 355 A CA -0.844 51.280 52.037 0.145 0.000 0.692 355 A CB 1.136 20.089 19.000 -0.078 0.000 1.291 355 A HN 0.457 nan 8.150 nan 0.000 0.407 356 V N 1.853 121.937 119.914 0.283 0.000 2.540 356 V HA 0.219 4.338 4.120 -0.003 0.000 0.297 356 V C 1.241 177.393 176.094 0.097 0.000 1.024 356 V CA 0.549 62.932 62.300 0.138 0.000 1.105 356 V CB 0.996 32.767 31.823 -0.086 0.000 0.938 356 V HN 0.947 nan 8.190 nan 0.000 0.482 357 S N 4.307 120.040 115.700 0.055 0.000 2.564 357 S HA 0.347 4.815 4.470 -0.003 0.000 0.278 357 S C 1.330 175.970 174.600 0.068 0.000 1.333 357 S CA -0.099 58.156 58.200 0.092 0.000 1.048 357 S CB 1.265 64.512 63.200 0.078 0.000 0.900 357 S HN 0.993 nan 8.310 nan 0.000 0.505 358 A N 2.837 125.688 122.820 0.052 0.000 2.172 358 A HA 0.005 4.323 4.320 -0.003 0.000 0.216 358 A C 1.720 179.367 177.584 0.104 0.000 1.154 358 A CA 1.084 53.152 52.037 0.051 0.000 0.701 358 A CB -1.052 17.930 19.000 -0.031 0.000 0.789 358 A HN 1.253 nan 8.150 nan 0.000 0.465 359 c N -0.421 118.233 118.600 0.091 0.000 2.742 359 c HA 0.399 4.967 4.570 -0.003 0.000 0.283 359 c C 0.602 174.709 174.090 0.030 0.000 1.451 359 c CA -0.601 55.754 56.329 0.044 0.000 1.785 359 c CB -2.013 40.506 42.510 0.015 0.000 2.664 359 c HN 0.630 nan 8.230 nan 0.000 0.544 360 H N 0.024 119.047 119.070 -0.078 0.000 2.929 360 H HA 0.353 4.908 4.556 -0.003 0.000 0.317 360 H C -0.657 174.640 175.328 -0.051 0.000 1.031 360 H CA -0.145 55.828 56.048 -0.124 0.000 1.466 360 H CB 0.571 30.215 29.762 -0.196 0.000 1.482 360 H HN 0.235 nan 8.280 nan 0.000 0.561 361 V N 7.776 127.591 119.914 -0.164 0.000 2.338 361 V HA 0.088 4.206 4.120 -0.003 0.000 0.255 361 V C 0.620 176.611 176.094 -0.173 0.000 1.082 361 V CA -0.170 62.013 62.300 -0.194 0.000 0.951 361 V CB -0.832 30.881 31.823 -0.184 0.000 1.102 361 V HN 0.953 nan 8.190 nan 0.000 0.489 362 H N 3.027 121.880 119.070 -0.362 0.000 2.869 362 H HA 0.802 5.356 4.556 -0.003 0.000 0.342 362 H C -0.999 174.204 175.328 -0.209 0.000 1.250 362 H CA -1.182 54.721 56.048 -0.242 0.000 1.217 362 H CB 2.007 31.704 29.762 -0.109 0.000 1.917 362 H HN 0.557 nan 8.280 nan 0.000 0.586 363 D N -1.734 118.426 120.400 -0.401 0.000 2.689 363 D HA 0.123 4.761 4.640 -0.003 0.000 0.255 363 D C 0.621 176.719 176.300 -0.336 0.000 1.113 363 D CA -0.618 53.166 54.000 -0.361 0.000 1.115 363 D CB 0.661 41.432 40.800 -0.049 0.000 1.334 363 D HN 0.708 nan 8.370 nan 0.000 0.621 364 E N -1.003 119.032 120.200 -0.275 0.000 2.512 364 E HA 0.025 4.373 4.350 -0.003 0.000 0.195 364 E C 0.132 176.408 176.600 -0.540 0.000 1.083 364 E CA 0.478 56.625 56.400 -0.421 0.000 0.873 364 E CB -0.458 28.913 29.700 -0.548 0.000 0.897 364 E HN 0.444 nan 8.360 nan 0.000 0.514 365 F N 0.460 120.410 119.950 0.000 0.000 2.619 365 F HA 0.393 4.919 4.527 -0.003 0.000 0.281 365 F C 0.992 176.830 175.800 0.062 0.000 1.065 365 F CA -0.368 57.653 58.000 0.035 0.000 1.304 365 F CB 0.646 39.668 39.000 0.037 0.000 1.059 365 F HN -0.218 nan 8.300 nan 0.000 0.648 366 R N -0.831 119.823 120.500 0.257 0.000 2.774 366 R HA 0.601 4.940 4.340 -0.003 0.000 0.272 366 R C -1.125 175.316 176.300 0.235 0.000 1.000 366 R CA -0.643 55.580 56.100 0.204 0.000 0.906 366 R CB 2.231 32.633 30.300 0.170 0.000 1.227 366 R HN -0.147 nan 8.270 nan 0.000 0.468 367 T N -0.095 114.577 114.554 0.197 0.000 2.909 367 T HA 0.625 4.974 4.350 -0.003 0.000 0.299 367 T C -0.815 173.939 174.700 0.090 0.000 1.073 367 T CA -0.437 61.775 62.100 0.186 0.000 0.999 367 T CB 1.507 70.411 68.868 0.060 0.000 1.098 367 T HN 0.689 nan 8.240 nan 0.000 0.477 368 A N 2.298 125.155 122.820 0.063 0.000 2.466 368 A HA 0.716 5.034 4.320 -0.003 0.000 0.238 368 A C 0.554 178.146 177.584 0.013 0.000 1.074 368 A CA 0.289 52.315 52.037 -0.018 0.000 0.774 368 A CB -0.427 18.422 19.000 -0.252 0.000 1.015 368 A HN 1.579 nan 8.150 nan 0.000 0.498 369 A N 0.430 123.342 122.820 0.153 0.000 2.602 369 A HA 0.680 4.998 4.320 -0.003 0.000 0.290 369 A C -1.276 176.450 177.584 0.238 0.000 1.114 369 A CA -0.402 51.728 52.037 0.155 0.000 0.683 369 A CB 1.298 20.340 19.000 0.069 0.000 1.281 369 A HN 1.480 nan 8.150 nan 0.000 0.416 370 V N 1.258 121.251 119.914 0.131 0.000 2.524 370 V HA 0.539 4.657 4.120 -0.003 0.000 0.297 370 V C -0.641 175.376 176.094 -0.129 0.000 1.035 370 V CA -0.289 62.020 62.300 0.014 0.000 0.867 370 V CB 1.207 33.097 31.823 0.111 0.000 1.004 370 V HN 0.933 nan 8.190 nan 0.000 0.426 371 E N 2.251 122.290 120.200 -0.268 0.000 2.343 371 E HA 0.879 5.228 4.350 -0.003 0.000 0.270 371 E C -0.025 176.174 176.600 -0.667 0.000 0.895 371 E CA -0.649 55.547 56.400 -0.339 0.000 0.767 371 E CB 2.890 32.560 29.700 -0.051 0.000 1.248 371 E HN 0.908 nan 8.360 nan 0.000 0.440 372 G N 1.415 109.631 108.800 -0.973 0.000 2.441 372 G HA2 0.423 4.381 3.960 -0.003 0.000 0.294 372 G HA3 0.423 4.381 3.960 -0.003 0.000 0.294 372 G C -2.954 171.545 174.900 -0.669 0.000 1.393 372 G CA -0.775 43.569 45.100 -1.261 0.000 0.796 372 G HN 0.384 nan 8.290 nan 0.000 0.494 373 P HA 0.772 nan 4.420 nan 0.000 0.285 373 P C -1.490 175.453 177.300 -0.595 0.000 1.269 373 P CA -0.547 62.346 63.100 -0.345 0.000 0.844 373 P CB 1.612 33.377 31.700 0.108 0.000 1.094 374 F N -1.032 118.947 119.950 0.047 0.000 2.579 374 F HA 0.376 4.901 4.527 -0.003 0.000 0.324 374 F C 0.155 176.005 175.800 0.082 0.000 1.058 374 F CA -1.126 56.919 58.000 0.076 0.000 0.944 374 F CB 1.921 41.008 39.000 0.144 0.000 1.245 374 F HN -0.080 nan 8.300 nan 0.000 0.477 375 V N 1.532 121.596 119.914 0.249 0.000 2.364 375 V HA 0.431 4.549 4.120 -0.003 0.000 0.272 375 V C -0.478 175.693 176.094 0.129 0.000 1.036 375 V CA -0.200 62.191 62.300 0.152 0.000 0.880 375 V CB 1.046 32.932 31.823 0.105 0.000 0.991 375 V HN 0.797 nan 8.190 nan 0.000 0.460 376 T N 6.667 121.285 114.554 0.106 0.000 2.949 376 T HA 0.548 4.896 4.350 -0.003 0.000 0.300 376 T C -0.360 174.370 174.700 0.050 0.000 0.988 376 T CA -0.401 61.735 62.100 0.060 0.000 0.993 376 T CB 0.923 69.826 68.868 0.059 0.000 0.984 376 T HN 0.305 nan 8.240 nan 0.000 0.442 377 L N 2.160 123.402 121.223 0.032 0.000 2.421 377 L HA 0.447 4.785 4.340 -0.003 0.000 0.263 377 L C 0.259 177.142 176.870 0.023 0.000 1.122 377 L CA -0.724 54.133 54.840 0.029 0.000 0.804 377 L CB 0.354 42.426 42.059 0.022 0.000 1.150 377 L HN 0.619 nan 8.230 nan 0.000 0.457 378 D N 0.866 121.281 120.400 0.025 0.000 2.751 378 D HA -0.221 4.417 4.640 -0.003 0.000 0.233 378 D C 1.005 177.321 176.300 0.028 0.000 1.149 378 D CA 0.857 54.870 54.000 0.022 0.000 0.682 378 D CB -0.663 40.144 40.800 0.012 0.000 1.068 378 D HN 0.565 nan 8.370 nan 0.000 0.429 379 M N -0.623 119.000 119.600 0.038 0.000 2.229 379 M HA -0.147 4.331 4.480 -0.003 0.000 0.264 379 M C 1.917 178.247 176.300 0.051 0.000 1.063 379 M CA 1.331 56.659 55.300 0.046 0.000 1.114 379 M CB -0.038 32.596 32.600 0.056 0.000 1.387 379 M HN -0.080 nan 8.290 nan 0.000 0.420 380 E N 0.897 121.124 120.200 0.046 0.000 2.118 380 E HA -0.183 4.165 4.350 -0.003 0.000 0.195 380 E C 1.350 177.977 176.600 0.045 0.000 0.992 380 E CA 1.144 57.572 56.400 0.046 0.000 0.804 380 E CB -0.392 29.329 29.700 0.036 0.000 0.741 380 E HN 0.428 nan 8.360 nan 0.000 0.458 381 D N -0.706 119.716 120.400 0.037 0.000 2.392 381 D HA -0.080 4.559 4.640 -0.003 0.000 0.228 381 D C 0.963 177.292 176.300 0.048 0.000 1.003 381 D CA 0.463 54.484 54.000 0.035 0.000 0.917 381 D CB -0.120 40.693 40.800 0.021 0.000 0.890 381 D HN 0.266 nan 8.370 nan 0.000 0.532 382 c N 0.713 119.349 118.600 0.060 0.000 2.514 382 c HA 0.188 4.756 4.570 -0.003 0.000 0.271 382 c C 1.659 175.818 174.090 0.115 0.000 1.399 382 c CA -0.387 55.988 56.329 0.077 0.000 1.765 382 c CB -0.833 41.729 42.510 0.086 0.000 1.893 382 c HN 0.211 nan 8.230 nan 0.000 0.531 383 G N -1.084 107.785 108.800 0.115 0.000 2.476 383 G HA2 0.413 4.372 3.960 -0.003 0.000 0.269 383 G HA3 0.413 4.372 3.960 -0.003 0.000 0.269 383 G C -1.076 173.940 174.900 0.194 0.000 1.195 383 G CA -0.014 45.177 45.100 0.152 0.000 0.843 383 G HN 0.358 nan 8.290 nan 0.000 0.545 384 Y N 1.939 122.302 120.300 0.105 0.000 2.308 384 Y HA 0.414 4.963 4.550 -0.002 0.000 0.329 384 Y C 0.176 176.126 175.900 0.082 0.000 1.111 384 Y CA -1.088 57.082 58.100 0.116 0.000 1.179 384 Y CB 0.818 39.369 38.460 0.153 0.000 1.201 384 Y HN 0.473 nan 8.280 nan 0.000 0.483 385 N N 0.000 118.314 118.700 -0.643 0.000 1.763 385 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 385 N CA 0.000 52.716 53.050 -0.557 0.000 0.885 385 N CB 0.000 38.337 38.487 -0.251 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667