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 1oxm_1_B DATA FIRST_RESID 17 DATA SEQUENCE RTTRDDLING NSAScADVIF IYARGSTETG NLGTLGPSIA SNLESAFGKD DATA SEQUENCE GVWIQGVGGA YRATLGDNAL PRGTSSAAIR EMLGLFQQAN TKcPDATLIA DATA SEQUENCE GGYSQGAALA AASIEDLDSA IRDKIAGTVL FGYTKNLQNR GRIPNYPADR DATA SEQUENCE TKVFcNTGDL VcTGSLIVAA PHLAYGPDAR GPAPEFLIEK VRAVRG 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.298 176.300 -0.003 0.000 0.893 17 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 17 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 18 T N -1.868 112.685 114.554 -0.001 0.000 3.129 18 T HA 0.105 nan 4.350 nan 0.000 0.251 18 T C -0.978 173.732 174.700 0.017 0.000 1.117 18 T CA 0.603 62.707 62.100 0.006 0.000 1.034 18 T CB 0.267 69.140 68.868 0.008 0.000 0.968 18 T HN 0.038 8.277 8.240 -0.002 0.000 0.526 19 T N 3.034 117.594 114.554 0.010 0.000 2.881 19 T HA 0.152 nan 4.350 nan 0.000 0.290 19 T C -1.273 173.428 174.700 0.002 0.000 1.000 19 T CA -0.097 62.008 62.100 0.008 0.000 0.978 19 T CB 1.637 70.504 68.868 -0.001 0.000 0.997 19 T HN -0.424 7.752 8.240 0.004 0.066 0.443 20 R N 3.883 124.384 120.500 0.002 0.000 2.515 20 R HA 0.224 nan 4.340 nan 0.000 0.291 20 R C -1.742 174.537 176.300 -0.035 0.000 1.046 20 R CA -1.091 55.004 56.100 -0.009 0.000 0.914 20 R CB 2.934 33.247 30.300 0.021 0.000 1.191 20 R HN 0.165 8.440 8.270 0.008 0.000 0.435 21 D N 5.327 125.683 120.400 -0.074 0.000 2.891 21 D HA 0.249 nan 4.640 nan 0.000 0.332 21 D C -0.087 176.087 176.300 -0.210 0.000 1.369 21 D CA -0.269 53.664 54.000 -0.112 0.000 0.827 21 D CB 1.126 41.869 40.800 -0.096 0.000 1.141 21 D HN 0.431 8.755 8.370 -0.076 0.000 0.464 22 D N 1.722 121.972 120.400 -0.250 0.000 2.104 22 D HA -0.286 nan 4.640 nan 0.000 0.194 22 D C 1.761 177.533 176.300 -0.880 0.000 0.994 22 D CA 3.750 57.424 54.000 -0.542 0.000 0.830 22 D CB -0.284 40.255 40.800 -0.436 0.000 0.959 22 D HN -0.306 7.974 8.370 -0.150 0.000 0.452 23 L N -1.747 119.199 121.223 -0.462 0.000 2.046 23 L HA -0.266 nan 4.340 nan 0.000 0.208 23 L C 1.339 178.041 176.870 -0.281 0.000 1.077 23 L CA 3.227 57.887 54.840 -0.300 0.000 0.747 23 L CB -0.234 41.834 42.059 0.015 0.000 0.896 23 L HN -0.251 7.835 8.230 -0.241 0.000 0.432 24 I N -2.165 118.277 120.570 -0.213 0.000 2.163 24 I HA -0.506 nan 4.170 nan 0.000 0.240 24 I C 1.739 177.749 176.117 -0.178 0.000 1.081 24 I CA 3.645 64.857 61.300 -0.147 0.000 1.353 24 I CB -0.201 37.735 38.000 -0.106 0.000 1.054 24 I HN -0.526 7.564 8.210 -0.200 0.000 0.407 25 N N -1.579 116.978 118.700 -0.237 0.000 2.550 25 N HA -0.100 nan 4.740 nan 0.000 0.186 25 N C 0.627 175.976 175.510 -0.268 0.000 1.110 25 N CA 1.098 54.020 53.050 -0.214 0.000 0.912 25 N CB -0.202 38.168 38.487 -0.195 0.000 0.968 25 N HN -0.158 8.064 8.380 -0.263 0.000 0.448 26 G N 0.088 108.608 108.800 -0.466 0.000 2.616 26 G HA2 -0.004 nan 3.960 nan 0.000 0.268 26 G HA3 -0.004 nan 3.960 nan 0.000 0.268 26 G C -2.019 172.844 174.900 -0.062 0.000 1.213 26 G CA -0.857 43.961 45.100 -0.470 0.000 0.926 26 G HN -0.369 7.413 8.290 -0.553 0.176 0.523 27 N N -3.124 115.674 118.700 0.165 0.000 2.242 27 N HA 0.058 nan 4.740 nan 0.000 0.292 27 N C 0.102 175.760 175.510 0.247 0.000 1.125 27 N CA -1.531 51.617 53.050 0.163 0.000 0.783 27 N CB 2.760 41.306 38.487 0.098 0.000 1.558 27 N HN -0.403 8.159 8.380 0.302 0.000 0.472 28 S N 0.401 116.200 115.700 0.165 0.000 2.440 28 S HA -0.268 nan 4.470 nan 0.000 0.240 28 S C 1.325 175.977 174.600 0.088 0.000 1.014 28 S CA 2.139 60.413 58.200 0.123 0.000 0.980 28 S CB -0.123 63.123 63.200 0.078 0.000 0.775 28 S HN 0.364 8.750 8.310 0.126 0.000 0.499 29 A N 0.062 122.936 122.820 0.091 0.000 1.858 29 A HA -0.106 nan 4.320 nan 0.000 0.216 29 A C 1.131 178.756 177.584 0.067 0.000 1.190 29 A CA 2.256 54.332 52.037 0.066 0.000 0.617 29 A CB -0.327 18.710 19.000 0.062 0.000 0.827 29 A HN -0.019 8.147 8.150 0.100 0.044 0.443 30 S N -1.767 114.004 115.700 0.120 0.000 2.560 30 S HA 0.179 nan 4.470 nan 0.000 0.227 30 S C -1.540 173.127 174.600 0.111 0.000 1.280 30 S CA -1.353 56.920 58.200 0.122 0.000 1.260 30 S CB -0.213 63.088 63.200 0.168 0.000 1.002 30 S HN -0.367 8.235 8.310 0.165 -0.192 0.509 31 c N 0.434 118.994 118.600 -0.067 0.000 2.703 31 c HA -0.104 nan 4.570 nan 0.000 0.411 31 c C 0.021 173.735 174.090 -0.627 0.000 1.290 31 c CA 0.831 56.891 56.329 -0.448 0.000 2.054 31 c CB 0.166 42.493 42.510 -0.304 0.000 2.732 31 c HN -0.333 7.815 8.230 -0.028 0.065 0.650 32 A N 2.381 124.484 122.820 -1.194 0.000 2.256 32 A HA 0.359 nan 4.320 nan 0.000 0.318 32 A C -0.815 176.456 177.584 -0.521 0.000 1.103 32 A CA -1.084 50.442 52.037 -0.850 0.000 0.860 32 A CB 1.772 20.048 19.000 -1.207 0.000 1.182 32 A HN 0.377 7.408 8.150 -1.866 0.000 0.501 33 D N -1.632 118.561 120.400 -0.345 0.000 2.271 33 D HA 0.062 nan 4.640 nan 0.000 0.206 33 D C -0.461 175.670 176.300 -0.281 0.000 0.967 33 D CA 2.625 56.470 54.000 -0.258 0.000 0.867 33 D CB 1.462 42.153 40.800 -0.181 0.000 0.960 33 D HN -0.277 7.909 8.370 -0.305 0.000 0.509 34 V N -1.384 118.331 119.914 -0.333 0.000 2.709 34 V HA 0.664 nan 4.120 nan 0.000 0.308 34 V C -1.843 174.168 176.094 -0.138 0.000 1.062 34 V CA -0.786 61.329 62.300 -0.309 0.000 0.901 34 V CB 3.234 34.672 31.823 -0.641 0.000 1.003 34 V HN -0.309 7.677 8.190 -0.340 0.000 0.425 35 I N 3.981 124.550 120.570 -0.003 0.000 2.439 35 I HA 0.626 nan 4.170 nan 0.000 0.285 35 I C -2.065 174.200 176.117 0.246 0.000 1.021 35 I CA -1.230 60.164 61.300 0.157 0.000 1.091 35 I CB 2.608 40.711 38.000 0.171 0.000 1.242 35 I HN 0.668 8.871 8.210 -0.012 0.000 0.439 36 F N 9.118 129.130 119.950 0.103 0.000 2.404 36 F HA 0.632 nan 4.527 nan 0.000 0.354 36 F C -2.501 173.360 175.800 0.101 0.000 1.122 36 F CA -2.507 55.561 58.000 0.113 0.000 1.080 36 F CB 2.302 41.376 39.000 0.123 0.000 1.131 36 F HN 0.843 9.374 8.300 0.385 0.000 0.471 37 I N 8.313 128.696 120.570 -0.312 0.000 2.382 37 I HA 0.443 nan 4.170 nan 0.000 0.286 37 I C -2.645 173.126 176.117 -0.576 0.000 1.002 37 I CA -1.067 59.978 61.300 -0.425 0.000 1.135 37 I CB 1.639 39.347 38.000 -0.486 0.000 1.288 37 I HN 0.472 8.607 8.210 -0.124 0.000 0.448 38 Y N 9.152 129.063 120.300 -0.649 0.000 2.462 38 Y HA 0.511 nan 4.550 nan 0.000 0.346 38 Y C -2.963 172.821 175.900 -0.194 0.000 0.976 38 Y CA -2.259 55.558 58.100 -0.473 0.000 1.044 38 Y CB 4.515 42.661 38.460 -0.523 0.000 1.230 38 Y HN 0.392 8.486 8.280 -0.310 0.000 0.455 39 A N 5.564 127.930 122.820 -0.757 0.000 2.287 39 A HA 0.579 nan 4.320 nan 0.000 0.317 39 A C -2.188 175.097 177.584 -0.499 0.000 1.220 39 A CA -2.157 49.608 52.037 -0.452 0.000 0.835 39 A CB 2.121 20.851 19.000 -0.449 0.000 1.180 39 A HN 0.598 8.135 8.150 -1.023 0.000 0.500 40 R N 2.430 122.963 120.500 0.054 0.000 2.747 40 R HA 0.387 nan 4.340 nan 0.000 0.278 40 R C 0.199 176.649 176.300 0.250 0.000 1.153 40 R CA -0.876 55.368 56.100 0.240 0.000 1.206 40 R CB 0.849 31.323 30.300 0.289 0.000 1.161 40 R HN 0.491 8.905 8.270 0.239 0.000 0.589 41 G N -2.938 106.036 108.800 0.290 0.000 2.522 41 G HA2 0.147 nan 3.960 nan 0.000 0.304 41 G HA3 0.147 nan 3.960 nan 0.000 0.304 41 G C -0.938 174.022 174.900 0.100 0.000 1.210 41 G CA -1.972 43.211 45.100 0.138 0.000 0.960 41 G HN 0.188 9.077 8.290 0.388 -0.366 0.497 42 S N -0.212 115.515 115.700 0.045 0.000 2.558 42 S HA -0.310 nan 4.470 nan 0.000 0.293 42 S C 1.402 176.018 174.600 0.027 0.000 1.292 42 S CA 2.530 60.742 58.200 0.020 0.000 1.063 42 S CB -0.016 63.194 63.200 0.016 0.000 0.831 42 S HN 0.092 8.407 8.310 0.008 0.000 0.499 43 T N -0.612 113.933 114.554 -0.015 0.000 7.366 43 T HA -0.497 nan 4.350 nan 0.000 0.298 43 T C -0.143 174.566 174.700 0.015 0.000 2.046 43 T CA 1.186 63.282 62.100 -0.006 0.000 3.126 43 T CB -1.002 67.875 68.868 0.014 0.000 2.130 43 T HN 0.516 8.723 8.240 -0.055 0.000 1.215 44 E N 1.065 121.286 120.200 0.035 0.000 2.374 44 E HA 0.080 nan 4.350 nan 0.000 0.260 44 E C 0.069 176.684 176.600 0.024 0.000 1.101 44 E CA -0.442 55.995 56.400 0.061 0.000 0.907 44 E CB 1.411 31.189 29.700 0.129 0.000 1.014 44 E HN -0.392 7.922 8.360 0.030 0.064 0.427 45 T N -2.220 112.352 114.554 0.029 0.000 2.881 45 T HA 0.150 nan 4.350 nan 0.000 0.278 45 T C 0.531 175.244 174.700 0.021 0.000 0.982 45 T CA -1.318 60.790 62.100 0.012 0.000 0.989 45 T CB 0.963 69.837 68.868 0.009 0.000 1.058 45 T HN 0.173 8.437 8.240 0.041 0.000 0.529 46 G N 1.722 110.527 108.800 0.008 0.000 2.574 46 G HA2 -0.319 nan 3.960 nan 0.000 0.282 46 G HA3 -0.319 nan 3.960 nan 0.000 0.282 46 G C -0.893 174.023 174.900 0.026 0.000 1.257 46 G CA 0.891 45.999 45.100 0.014 0.000 0.956 46 G HN 0.135 8.424 8.290 -0.002 0.000 0.560 47 N N -0.928 117.802 118.700 0.050 0.000 2.170 47 N HA 0.170 nan 4.740 nan 0.000 0.222 47 N C 0.031 175.638 175.510 0.161 0.000 1.218 47 N CA -0.387 52.715 53.050 0.085 0.000 0.889 47 N CB 1.861 40.385 38.487 0.061 0.000 1.083 47 N HN 0.090 8.496 8.380 0.044 0.000 0.520 48 L N -2.411 118.901 121.223 0.149 0.000 2.717 48 L HA 0.225 nan 4.340 nan 0.000 0.239 48 L C -0.029 176.962 176.870 0.202 0.000 1.086 48 L CA 0.073 55.027 54.840 0.190 0.000 0.897 48 L CB 1.366 43.453 42.059 0.047 0.000 1.214 48 L HN -0.167 8.064 8.230 0.097 0.057 0.508 49 G N -1.677 107.208 108.800 0.141 0.000 2.552 49 G HA2 -0.468 nan 3.960 nan 0.000 0.265 49 G HA3 -0.468 nan 3.960 nan 0.000 0.265 49 G C 0.077 174.998 174.900 0.036 0.000 1.234 49 G CA 0.871 46.044 45.100 0.122 0.000 0.944 49 G HN -0.448 7.906 8.290 0.107 0.000 0.568 50 T N -2.718 111.840 114.554 0.006 0.000 3.009 50 T HA 0.052 nan 4.350 nan 0.000 0.258 50 T C 1.700 176.296 174.700 -0.174 0.000 1.063 50 T CA 2.185 64.236 62.100 -0.081 0.000 1.139 50 T CB 0.507 69.318 68.868 -0.094 0.000 0.890 50 T HN -0.076 8.569 8.240 0.052 -0.373 0.471 51 L N -0.297 120.780 121.223 -0.242 0.000 2.416 51 L HA 0.233 nan 4.340 nan 0.000 0.216 51 L C 1.749 178.370 176.870 -0.415 0.000 1.098 51 L CA 0.962 55.571 54.840 -0.387 0.000 0.840 51 L CB -0.414 41.268 42.059 -0.628 0.000 0.981 51 L HN -0.391 7.740 8.230 -0.166 0.000 0.462 52 G N 0.056 108.564 108.800 -0.486 0.000 2.459 52 G HA2 -0.184 nan 3.960 nan 0.000 0.217 52 G HA3 -0.184 nan 3.960 nan 0.000 0.217 52 G C -1.822 172.922 174.900 -0.260 0.000 1.183 52 G CA 3.127 47.828 45.100 -0.665 0.000 0.776 52 G HN -0.242 7.874 8.290 -0.290 0.000 0.552 53 P HA -0.201 nan 4.420 nan 0.000 0.216 53 P C 1.723 178.972 177.300 -0.084 0.000 1.150 53 P CA 3.198 66.249 63.100 -0.082 0.000 0.837 53 P CB -0.279 31.382 31.700 -0.065 0.000 0.786 54 S N -1.332 114.296 115.700 -0.120 0.000 2.382 54 S HA -0.297 nan 4.470 nan 0.000 0.228 54 S C 2.188 176.729 174.600 -0.098 0.000 1.027 54 S CA 3.619 61.754 58.200 -0.108 0.000 0.991 54 S CB -0.351 62.766 63.200 -0.137 0.000 0.823 54 S HN -0.113 8.106 8.310 -0.152 0.000 0.469 55 I N 0.862 121.362 120.570 -0.117 0.000 2.353 55 I HA -0.403 nan 4.170 nan 0.000 0.248 55 I C 1.371 177.412 176.117 -0.126 0.000 1.119 55 I CA 3.225 64.458 61.300 -0.112 0.000 1.417 55 I CB -0.343 37.604 38.000 -0.088 0.000 1.078 55 I HN -0.792 7.325 8.210 -0.156 0.000 0.421 56 A N 0.353 123.142 122.820 -0.052 0.000 1.865 56 A HA -0.403 nan 4.320 nan 0.000 0.217 56 A C 1.909 179.491 177.584 -0.003 0.000 1.191 56 A CA 3.580 55.622 52.037 0.009 0.000 0.623 56 A CB -1.003 18.034 19.000 0.062 0.000 0.826 56 A HN -0.044 8.080 8.150 -0.043 0.000 0.444 57 S N -0.688 115.002 115.700 -0.016 0.000 2.372 57 S HA -0.481 nan 4.470 nan 0.000 0.227 57 S C 2.365 176.952 174.600 -0.023 0.000 1.044 57 S CA 4.442 62.633 58.200 -0.015 0.000 1.050 57 S CB -0.390 62.794 63.200 -0.027 0.000 0.901 57 S HN -0.171 8.122 8.310 -0.027 0.000 0.447 58 N N 1.300 119.975 118.700 -0.041 0.000 2.244 58 N HA -0.201 nan 4.740 nan 0.000 0.183 58 N C 2.182 177.659 175.510 -0.054 0.000 1.016 58 N CA 2.933 55.952 53.050 -0.052 0.000 0.866 58 N CB -0.168 38.287 38.487 -0.054 0.000 0.980 58 N HN -0.737 7.613 8.380 -0.050 0.000 0.430 59 L N -0.119 121.090 121.223 -0.023 0.000 2.056 59 L HA -0.393 nan 4.340 nan 0.000 0.207 59 L C 1.747 178.701 176.870 0.140 0.000 1.078 59 L CA 3.537 58.426 54.840 0.083 0.000 0.749 59 L CB -0.405 41.696 42.059 0.070 0.000 0.901 59 L HN -0.366 7.738 8.230 -0.045 0.099 0.433 60 E N -0.566 119.687 120.200 0.088 0.000 2.110 60 E HA -0.369 nan 4.350 nan 0.000 0.193 60 E C 3.159 179.777 176.600 0.030 0.000 0.988 60 E CA 3.191 59.646 56.400 0.092 0.000 0.804 60 E CB -0.310 29.432 29.700 0.070 0.000 0.745 60 E HN 0.198 8.591 8.360 0.056 0.000 0.458 61 S N -0.338 115.350 115.700 -0.021 0.000 2.399 61 S HA -0.240 nan 4.470 nan 0.000 0.231 61 S C 1.180 175.710 174.600 -0.116 0.000 1.022 61 S CA 3.232 61.399 58.200 -0.055 0.000 0.983 61 S CB -0.245 62.919 63.200 -0.060 0.000 0.803 61 S HN -0.207 8.092 8.310 -0.019 0.000 0.480 62 A N -0.523 122.165 122.820 -0.221 0.000 1.984 62 A HA -0.000 nan 4.320 nan 0.000 0.214 62 A C 1.168 178.428 177.584 -0.540 0.000 1.173 62 A CA 2.367 54.132 52.037 -0.453 0.000 0.673 62 A CB 0.518 19.090 19.000 -0.713 0.000 0.830 62 A HN -0.522 7.400 8.150 -0.188 0.114 0.453 63 F N -5.061 114.880 119.950 -0.014 0.000 2.724 63 F HA 0.077 nan 4.527 nan 0.000 0.306 63 F C -0.253 175.546 175.800 -0.002 0.000 1.100 63 F CA -0.485 57.508 58.000 -0.011 0.000 1.255 63 F CB 1.896 40.889 39.000 -0.012 0.000 1.072 63 F HN -0.140 8.107 8.300 -0.089 0.000 0.589 64 G N -0.613 108.270 108.800 0.138 0.000 2.728 64 G HA2 -0.360 nan 3.960 nan 0.000 0.686 64 G HA3 -0.360 nan 3.960 nan 0.000 0.686 64 G C 0.896 175.870 174.900 0.123 0.000 1.337 64 G CA -0.398 44.761 45.100 0.099 0.000 0.861 64 G HN -0.295 7.946 8.290 0.090 0.103 0.597 65 K N 1.767 122.227 120.400 0.101 0.000 2.228 65 K HA -0.324 nan 4.320 nan 0.000 0.205 65 K C -0.122 176.564 176.600 0.144 0.000 1.045 65 K CA 2.419 58.776 56.287 0.118 0.000 0.931 65 K CB -0.476 32.078 32.500 0.091 0.000 0.727 65 K HN 0.598 8.895 8.250 0.078 0.000 0.458 66 D N -7.142 113.325 120.400 0.112 0.000 2.346 66 D HA 0.009 nan 4.640 nan 0.000 0.206 66 D C 0.917 177.243 176.300 0.042 0.000 1.001 66 D CA 0.339 54.396 54.000 0.095 0.000 0.871 66 D CB -0.069 40.771 40.800 0.067 0.000 0.943 66 D HN -0.374 8.004 8.370 0.095 0.048 0.518 67 G N -0.782 108.058 108.800 0.067 0.000 2.603 67 G HA2 -0.045 nan 3.960 nan 0.000 0.214 67 G HA3 -0.045 nan 3.960 nan 0.000 0.214 67 G C -1.932 172.939 174.900 -0.049 0.000 1.140 67 G CA 0.454 45.572 45.100 0.030 0.000 0.800 67 G HN -0.134 8.047 8.290 0.107 0.174 0.533 68 V N -1.545 118.396 119.914 0.045 0.000 2.789 68 V HA 0.610 nan 4.120 nan 0.000 0.311 68 V C -1.989 174.258 176.094 0.255 0.000 1.073 68 V CA -1.908 60.418 62.300 0.043 0.000 0.921 68 V CB 2.574 34.453 31.823 0.093 0.000 1.009 68 V HN -0.701 7.562 8.190 0.123 0.000 0.426 69 W N 7.186 128.508 121.300 0.036 0.000 2.429 69 W HA 0.395 nan 4.660 nan 0.000 0.314 69 W C -1.296 175.283 176.519 0.101 0.000 1.062 69 W CA -3.890 53.487 57.345 0.054 0.000 1.211 69 W CB 2.203 31.682 29.460 0.032 0.000 1.305 69 W HN 0.812 9.013 8.180 0.211 0.105 0.476 70 I N 4.410 125.152 120.570 0.287 0.000 2.339 70 I HA 0.496 nan 4.170 nan 0.000 0.290 70 I C -1.825 174.362 176.117 0.116 0.000 0.994 70 I CA -2.429 59.021 61.300 0.249 0.000 1.191 70 I CB -0.125 38.010 38.000 0.226 0.000 1.343 70 I HN 0.342 9.028 8.210 0.229 -0.340 0.458 71 Q N 8.212 128.055 119.800 0.071 0.000 2.309 71 Q HA 0.561 nan 4.340 nan 0.000 0.270 71 Q C -1.604 174.362 176.000 -0.057 0.000 1.023 71 Q CA -2.072 53.720 55.803 -0.017 0.000 0.758 71 Q CB 3.609 32.324 28.738 -0.038 0.000 1.247 71 Q HN 0.886 9.208 8.270 0.085 0.000 0.455 72 G N 3.419 112.208 108.800 -0.018 0.000 2.425 72 G HA2 0.530 nan 3.960 nan 0.000 0.302 72 G HA3 0.530 nan 3.960 nan 0.000 0.302 72 G C -1.742 173.151 174.900 -0.011 0.000 1.159 72 G CA -1.480 43.631 45.100 0.019 0.000 0.865 72 G HN -0.016 8.267 8.290 -0.012 0.000 0.515 73 V N 2.801 122.716 119.914 0.002 0.000 2.372 73 V HA 0.107 nan 4.120 nan 0.000 0.261 73 V C -0.553 175.623 176.094 0.137 0.000 1.055 73 V CA 0.405 62.711 62.300 0.009 0.000 0.930 73 V CB -1.637 30.140 31.823 -0.077 0.000 1.031 73 V HN 0.093 8.294 8.190 0.019 0.000 0.479 74 G N 4.169 113.012 108.800 0.072 0.000 3.341 74 G HA2 0.320 nan 3.960 nan 0.000 0.177 74 G HA3 0.320 nan 3.960 nan 0.000 0.177 74 G C -0.483 174.452 174.900 0.059 0.000 1.236 74 G CA -0.534 44.604 45.100 0.063 0.000 0.888 74 G HN -0.457 7.848 8.290 0.024 0.000 0.644 75 G N 1.702 110.514 108.800 0.021 0.000 2.634 75 G HA2 -0.345 nan 3.960 nan 0.000 0.318 75 G HA3 -0.345 nan 3.960 nan 0.000 0.318 75 G C 0.201 175.117 174.900 0.028 0.000 1.207 75 G CA 0.891 46.001 45.100 0.017 0.000 0.987 75 G HN -0.179 8.115 8.290 0.007 0.000 0.547 76 A N 2.886 125.733 122.820 0.045 0.000 2.119 76 A HA -0.053 nan 4.320 nan 0.000 0.217 76 A C 0.591 178.236 177.584 0.103 0.000 1.153 76 A CA 0.909 52.978 52.037 0.054 0.000 0.692 76 A CB 0.570 19.599 19.000 0.047 0.000 0.799 76 A HN -0.072 8.471 8.150 0.042 -0.368 0.458 77 Y N 0.553 120.839 120.300 -0.024 0.000 2.640 77 Y HA -0.073 nan 4.550 nan 0.000 0.355 77 Y C -0.752 175.137 175.900 -0.018 0.000 1.088 77 Y CA -2.039 56.046 58.100 -0.025 0.000 1.443 77 Y CB -0.849 37.588 38.460 -0.038 0.000 1.224 77 Y HN -0.598 7.751 8.280 0.188 0.044 0.516 78 R N 7.319 127.677 120.500 -0.236 0.000 2.310 78 R HA -0.110 nan 4.340 nan 0.000 0.202 78 R C -1.108 174.930 176.300 -0.437 0.000 0.933 78 R CA -0.177 55.750 56.100 -0.289 0.000 1.054 78 R CB -0.046 30.180 30.300 -0.122 0.000 0.985 78 R HN -0.245 7.997 8.270 -0.047 0.000 0.489 79 A N -1.381 120.970 122.820 -0.782 0.000 2.687 79 A HA -0.277 nan 4.320 nan 0.000 0.299 79 A C -0.496 176.980 177.584 -0.182 0.000 1.497 79 A CA 0.384 52.093 52.037 -0.548 0.000 0.751 79 A CB -1.793 16.865 19.000 -0.570 0.000 1.048 79 A HN 0.059 7.512 8.150 -1.065 0.058 0.464 80 T N -0.092 114.403 114.554 -0.099 0.000 2.907 80 T HA 0.014 nan 4.350 nan 0.000 0.298 80 T C 1.060 175.752 174.700 -0.014 0.000 1.017 80 T CA 0.414 62.486 62.100 -0.045 0.000 1.118 80 T CB 1.104 69.956 68.868 -0.027 0.000 0.948 80 T HN -0.122 8.065 8.240 -0.089 0.000 0.531 81 L N 5.580 126.796 121.223 -0.012 0.000 2.083 81 L HA -0.100 nan 4.340 nan 0.000 0.209 81 L C 1.952 178.821 176.870 -0.002 0.000 1.083 81 L CA 2.525 57.362 54.840 -0.004 0.000 0.752 81 L CB -0.232 41.825 42.059 -0.004 0.000 0.899 81 L HN 0.294 8.514 8.230 -0.018 0.000 0.433 82 G N -4.166 104.633 108.800 -0.002 0.000 2.443 82 G HA2 -0.244 nan 3.960 nan 0.000 0.219 82 G HA3 -0.244 nan 3.960 nan 0.000 0.219 82 G C 1.107 176.010 174.900 0.005 0.000 1.131 82 G CA 1.838 46.938 45.100 -0.000 0.000 0.775 82 G HN 0.301 8.589 8.290 -0.005 0.000 0.547 83 D N 1.112 121.521 120.400 0.014 0.000 2.350 83 D HA -0.121 nan 4.640 nan 0.000 0.216 83 D C 2.039 178.353 176.300 0.023 0.000 0.968 83 D CA 2.415 56.430 54.000 0.026 0.000 0.894 83 D CB -0.579 40.251 40.800 0.050 0.000 0.909 83 D HN -0.650 7.702 8.370 0.013 0.026 0.520 84 N N 0.026 118.735 118.700 0.014 0.000 2.381 84 N HA -0.251 nan 4.740 nan 0.000 0.182 84 N C 0.339 175.845 175.510 -0.007 0.000 1.025 84 N CA 2.662 55.714 53.050 0.003 0.000 0.888 84 N CB -0.037 38.444 38.487 -0.009 0.000 0.965 84 N HN -0.594 7.738 8.380 0.012 0.055 0.438 85 A N -2.271 120.546 122.820 -0.005 0.000 2.119 85 A HA -0.012 nan 4.320 nan 0.000 0.216 85 A C 0.270 177.850 177.584 -0.006 0.000 1.152 85 A CA 0.138 52.170 52.037 -0.009 0.000 0.708 85 A CB 0.368 19.364 19.000 -0.008 0.000 0.805 85 A HN -0.688 7.428 8.150 -0.002 0.033 0.460 86 L N -1.132 120.091 121.223 -0.001 0.000 2.482 86 L HA 0.061 nan 4.340 nan 0.000 0.273 86 L C -0.657 176.211 176.870 -0.003 0.000 1.228 86 L CA -1.677 53.164 54.840 0.001 0.000 0.827 86 L CB -0.880 41.184 42.059 0.008 0.000 1.099 86 L HN -0.743 7.328 8.230 0.003 0.160 0.494 87 P HA -0.276 nan 4.420 nan 0.000 0.219 87 P C -0.077 177.218 177.300 -0.007 0.000 1.147 87 P CA 2.494 65.591 63.100 -0.006 0.000 0.821 87 P CB -0.089 31.609 31.700 -0.004 0.000 0.771 88 R N -6.421 114.076 120.500 -0.004 0.000 2.566 88 R HA 0.185 nan 4.340 nan 0.000 0.388 88 R C -0.140 176.159 176.300 -0.002 0.000 0.989 88 R CA -0.874 55.224 56.100 -0.004 0.000 1.164 88 R CB 1.115 31.415 30.300 -0.001 0.000 1.459 88 R HN -0.363 7.852 8.270 -0.002 0.054 0.553 89 G N -2.197 106.601 108.800 -0.003 0.000 2.175 89 G HA2 -0.256 nan 3.960 nan 0.000 0.244 89 G HA3 -0.256 nan 3.960 nan 0.000 0.244 89 G C -1.866 173.043 174.900 0.015 0.000 0.982 89 G CA 0.167 45.267 45.100 0.000 0.000 0.641 89 G HN 0.150 8.325 8.290 -0.005 0.112 0.527 90 T N -2.412 112.152 114.554 0.016 0.000 2.693 90 T HA 0.169 nan 4.350 nan 0.000 0.304 90 T C -1.644 173.074 174.700 0.031 0.000 1.471 90 T CA -1.089 61.033 62.100 0.036 0.000 0.993 90 T CB 1.952 70.825 68.868 0.009 0.000 1.554 90 T HN -0.895 7.296 8.240 0.009 0.054 0.496 91 S N -0.066 115.665 115.700 0.053 0.000 2.632 91 S HA 0.437 nan 4.470 nan 0.000 0.267 91 S C 1.677 176.292 174.600 0.025 0.000 1.276 91 S CA -1.138 57.086 58.200 0.041 0.000 0.998 91 S CB 1.162 64.396 63.200 0.057 0.000 0.953 91 S HN 0.448 8.812 8.310 0.090 0.000 0.547 92 S N 1.186 116.897 115.700 0.019 0.000 2.436 92 S HA -0.126 nan 4.470 nan 0.000 0.228 92 S C 1.687 176.296 174.600 0.015 0.000 1.014 92 S CA 1.681 59.888 58.200 0.011 0.000 0.950 92 S CB -0.412 62.794 63.200 0.009 0.000 0.784 92 S HN 0.514 8.835 8.310 0.019 0.000 0.504 93 A N 2.228 125.063 122.820 0.025 0.000 1.902 93 A HA -0.171 nan 4.320 nan 0.000 0.217 93 A C 1.683 179.289 177.584 0.036 0.000 1.181 93 A CA 2.631 54.685 52.037 0.029 0.000 0.623 93 A CB -1.063 17.957 19.000 0.035 0.000 0.818 93 A HN 0.150 8.296 8.150 0.028 0.021 0.443 94 A N -1.701 121.152 122.820 0.056 0.000 1.902 94 A HA -0.290 nan 4.320 nan 0.000 0.217 94 A C 1.993 179.551 177.584 -0.042 0.000 1.181 94 A CA 2.875 54.944 52.037 0.052 0.000 0.623 94 A CB -0.753 18.319 19.000 0.119 0.000 0.818 94 A HN -0.612 7.578 8.150 0.065 0.000 0.443 95 I N -1.658 118.890 120.570 -0.036 0.000 2.286 95 I HA -0.554 nan 4.170 nan 0.000 0.248 95 I C 1.761 177.871 176.117 -0.011 0.000 1.115 95 I CA 3.803 65.080 61.300 -0.038 0.000 1.392 95 I CB -0.311 37.676 38.000 -0.022 0.000 1.065 95 I HN -0.706 7.495 8.210 -0.016 0.000 0.418 96 R N -0.414 120.087 120.500 0.000 0.000 2.096 96 R HA -0.433 nan 4.340 nan 0.000 0.235 96 R C 2.002 178.306 176.300 0.006 0.000 1.127 96 R CA 4.025 60.130 56.100 0.010 0.000 0.968 96 R CB -0.274 30.033 30.300 0.011 0.000 0.861 96 R HN -0.110 8.085 8.270 0.002 0.076 0.440 97 E N -0.200 119.999 120.200 -0.002 0.000 2.031 97 E HA -0.300 nan 4.350 nan 0.000 0.193 97 E C 2.173 178.745 176.600 -0.047 0.000 0.994 97 E CA 2.827 59.220 56.400 -0.012 0.000 0.800 97 E CB -0.487 29.218 29.700 0.008 0.000 0.752 97 E HN -0.348 7.921 8.360 0.002 0.092 0.447 98 M N 0.092 119.647 119.600 -0.074 0.000 2.159 98 M HA -0.331 nan 4.480 nan 0.000 0.263 98 M C 2.117 178.402 176.300 -0.023 0.000 1.063 98 M CA 3.845 59.066 55.300 -0.132 0.000 1.110 98 M CB 0.016 32.525 32.600 -0.152 0.000 1.374 98 M HN -0.378 7.869 8.290 -0.073 0.000 0.411 99 L N -2.261 119.013 121.223 0.085 0.000 2.046 99 L HA -0.421 nan 4.340 nan 0.000 0.208 99 L C 2.030 178.978 176.870 0.129 0.000 1.077 99 L CA 2.924 57.869 54.840 0.176 0.000 0.747 99 L CB -0.434 41.679 42.059 0.091 0.000 0.896 99 L HN 0.232 8.487 8.230 0.041 0.000 0.432 100 G N -1.544 107.285 108.800 0.049 0.000 2.418 100 G HA2 -0.352 nan 3.960 nan 0.000 0.217 100 G HA3 -0.352 nan 3.960 nan 0.000 0.217 100 G C 1.123 176.031 174.900 0.014 0.000 1.158 100 G CA 2.056 47.175 45.100 0.031 0.000 0.771 100 G HN -0.094 8.212 8.290 0.028 0.000 0.545 101 L N 1.138 122.328 121.223 -0.056 0.000 2.083 101 L HA -0.402 nan 4.340 nan 0.000 0.209 101 L C 2.254 179.067 176.870 -0.094 0.000 1.083 101 L CA 2.674 57.440 54.840 -0.122 0.000 0.752 101 L CB -0.313 41.594 42.059 -0.253 0.000 0.899 101 L HN -0.375 7.731 8.230 -0.075 0.079 0.433 102 F N -1.015 118.931 119.950 -0.007 0.000 2.113 102 F HA -0.445 nan 4.527 nan 0.000 0.297 102 F C 2.448 178.255 175.800 0.011 0.000 1.103 102 F CA 4.005 62.004 58.000 -0.002 0.000 1.248 102 F CB -0.709 38.279 39.000 -0.020 0.000 0.999 102 F HN -0.374 7.825 8.300 -0.039 0.078 0.475 103 Q N -1.678 118.241 119.800 0.200 0.000 2.119 103 Q HA -0.430 nan 4.340 nan 0.000 0.201 103 Q C 2.253 178.308 176.000 0.091 0.000 0.972 103 Q CA 3.313 59.187 55.803 0.118 0.000 0.847 103 Q CB -0.286 28.502 28.738 0.084 0.000 0.903 103 Q HN -0.088 8.301 8.270 0.199 0.000 0.433 104 Q N 0.306 120.152 119.800 0.076 0.000 2.084 104 Q HA -0.344 nan 4.340 nan 0.000 0.202 104 Q C 2.026 178.082 176.000 0.094 0.000 0.978 104 Q CA 3.113 58.955 55.803 0.065 0.000 0.844 104 Q CB -0.080 28.682 28.738 0.039 0.000 0.898 104 Q HN 0.219 8.531 8.270 0.069 0.000 0.426 105 A N -1.950 120.936 122.820 0.110 0.000 1.972 105 A HA -0.314 nan 4.320 nan 0.000 0.219 105 A C 2.091 179.745 177.584 0.116 0.000 1.169 105 A CA 2.953 55.075 52.037 0.142 0.000 0.635 105 A CB -0.897 18.193 19.000 0.151 0.000 0.810 105 A HN -0.089 8.120 8.150 0.099 0.000 0.446 106 N N -3.485 115.279 118.700 0.107 0.000 2.216 106 N HA -0.191 nan 4.740 nan 0.000 0.183 106 N C 1.564 177.110 175.510 0.059 0.000 1.017 106 N CA 2.626 55.722 53.050 0.077 0.000 0.861 106 N CB 0.371 38.903 38.487 0.074 0.000 0.986 106 N HN -0.337 8.005 8.380 0.122 0.111 0.428 107 T N 1.374 115.966 114.554 0.064 0.000 2.668 107 T HA -0.164 nan 4.350 nan 0.000 0.262 107 T C 1.100 175.834 174.700 0.058 0.000 1.045 107 T CA 3.211 65.343 62.100 0.053 0.000 1.152 107 T CB -0.019 68.880 68.868 0.051 0.000 0.864 107 T HN -0.129 8.076 8.240 0.073 0.078 0.419 108 K N -1.549 118.901 120.400 0.083 0.000 2.026 108 K HA -0.142 nan 4.320 nan 0.000 0.208 108 K C 0.177 176.821 176.600 0.074 0.000 1.048 108 K CA 2.620 58.969 56.287 0.104 0.000 0.929 108 K CB 0.884 33.494 32.500 0.183 0.000 0.713 108 K HN -0.146 8.159 8.250 0.092 0.000 0.439 109 c N -1.740 116.892 118.600 0.054 0.000 3.335 109 c HA 0.583 nan 4.570 nan 0.000 0.217 109 c C -1.546 172.534 174.090 -0.017 0.000 1.330 109 c CA -2.581 53.737 56.329 -0.018 0.000 1.470 109 c CB -1.802 40.641 42.510 -0.112 0.000 1.806 109 c HN -0.282 7.994 8.230 0.078 0.000 0.468 110 P HA -0.200 nan 4.420 nan 0.000 0.222 110 P C -0.067 177.224 177.300 -0.016 0.000 1.142 110 P CA 2.034 65.133 63.100 -0.001 0.000 0.788 110 P CB 0.049 31.750 31.700 0.002 0.000 0.767 111 D N -1.746 118.632 120.400 -0.036 0.000 2.398 111 D HA 0.133 nan 4.640 nan 0.000 0.210 111 D C -1.292 174.969 176.300 -0.064 0.000 1.094 111 D CA 0.117 54.090 54.000 -0.044 0.000 0.839 111 D CB 0.384 41.156 40.800 -0.047 0.000 0.963 111 D HN 0.011 8.292 8.370 -0.046 0.061 0.506 112 A N 0.241 123.015 122.820 -0.077 0.000 2.316 112 A HA 0.428 nan 4.320 nan 0.000 0.284 112 A C -0.264 177.284 177.584 -0.060 0.000 1.115 112 A CA -0.408 51.566 52.037 -0.104 0.000 0.812 112 A CB 0.771 19.681 19.000 -0.149 0.000 1.064 112 A HN -0.434 7.622 8.150 -0.064 0.055 0.489 113 T N 4.216 118.722 114.554 -0.079 0.000 2.817 113 T HA 0.238 nan 4.350 nan 0.000 0.293 113 T C -0.757 173.940 174.700 -0.004 0.000 0.964 113 T CA 0.575 62.650 62.100 -0.042 0.000 1.085 113 T CB 0.330 69.157 68.868 -0.070 0.000 0.921 113 T HN 0.349 8.515 8.240 -0.123 0.000 0.502 114 L N 5.477 126.739 121.223 0.064 0.000 2.334 114 L HA 0.987 nan 4.340 nan 0.000 0.275 114 L C -1.396 175.585 176.870 0.185 0.000 1.036 114 L CA -0.880 54.048 54.840 0.147 0.000 0.807 114 L CB 1.226 43.412 42.059 0.212 0.000 1.231 114 L HN -0.060 8.206 8.230 0.061 0.000 0.438 115 I N -4.998 115.735 120.570 0.270 0.000 2.969 115 I HA 1.007 nan 4.170 nan 0.000 0.307 115 I C -2.205 174.188 176.117 0.461 0.000 1.149 115 I CA -2.033 59.477 61.300 0.351 0.000 1.008 115 I CB 3.806 42.006 38.000 0.333 0.000 1.232 115 I HN 0.569 8.954 8.210 0.291 0.000 0.435 116 A N -0.074 123.012 122.820 0.443 0.000 2.583 116 A HA 0.963 nan 4.320 nan 0.000 0.289 116 A C -2.205 175.594 177.584 0.359 0.000 1.151 116 A CA -1.367 50.847 52.037 0.295 0.000 0.695 116 A CB 3.533 22.678 19.000 0.243 0.000 1.290 116 A HN 0.498 8.898 8.150 0.418 0.000 0.419 117 G N -3.882 105.025 108.800 0.179 0.000 2.451 117 G HA2 0.565 nan 3.960 nan 0.000 0.292 117 G HA3 0.565 nan 3.960 nan 0.000 0.292 117 G C -2.750 172.123 174.900 -0.044 0.000 1.427 117 G CA 0.535 45.789 45.100 0.256 0.000 0.792 117 G HN -0.220 8.057 8.290 -0.021 0.000 0.498 118 G N -3.077 105.714 108.800 -0.015 0.000 2.601 118 G HA2 0.619 nan 3.960 nan 0.000 0.291 118 G HA3 0.619 nan 3.960 nan 0.000 0.291 118 G C -3.639 171.353 174.900 0.152 0.000 1.456 118 G CA 0.295 45.220 45.100 -0.291 0.000 0.804 118 G HN -0.099 8.305 8.290 0.190 0.000 0.499 119 Y N 1.381 121.664 120.300 -0.028 0.000 2.391 119 Y HA 0.654 nan 4.550 nan 0.000 0.341 119 Y C -0.877 175.099 175.900 0.127 0.000 0.965 119 Y CA -2.290 55.897 58.100 0.145 0.000 1.067 119 Y CB 2.253 40.813 38.460 0.167 0.000 1.199 119 Y HN -0.286 7.969 8.280 -0.042 0.000 0.450 120 S N 7.794 123.316 115.700 -0.298 0.000 4.139 120 S HA -0.541 nan 4.470 nan 0.000 0.603 120 S C 1.116 175.687 174.600 -0.048 0.000 1.897 120 S CA 3.074 61.137 58.200 -0.227 0.000 4.241 120 S CB -0.905 62.006 63.200 -0.482 0.000 0.221 120 S HN 0.701 8.978 8.310 -0.054 0.000 0.488 121 Q N 4.492 124.272 119.800 -0.033 0.000 2.170 121 Q HA -0.275 nan 4.340 nan 0.000 0.203 121 Q C 1.761 177.772 176.000 0.018 0.000 0.976 121 Q CA 2.725 58.550 55.803 0.037 0.000 0.858 121 Q CB -0.385 28.418 28.738 0.108 0.000 0.907 121 Q HN 0.577 8.809 8.270 -0.063 0.000 0.433 122 G N -2.399 106.409 108.800 0.013 0.000 2.422 122 G HA2 -0.308 nan 3.960 nan 0.000 0.218 122 G HA3 -0.308 nan 3.960 nan 0.000 0.218 122 G C 0.313 175.132 174.900 -0.136 0.000 1.146 122 G CA 1.758 46.794 45.100 -0.107 0.000 0.769 122 G HN 0.125 8.421 8.290 0.030 0.012 0.547 123 A N 1.682 124.482 122.820 -0.033 0.000 1.930 123 A HA -0.152 nan 4.320 nan 0.000 0.217 123 A C 1.791 179.392 177.584 0.028 0.000 1.175 123 A CA 2.689 54.715 52.037 -0.019 0.000 0.627 123 A CB -0.782 18.271 19.000 0.088 0.000 0.815 123 A HN -0.480 7.448 8.150 0.003 0.224 0.443 124 A N -0.902 121.976 122.820 0.097 0.000 1.898 124 A HA -0.203 nan 4.320 nan 0.000 0.216 124 A C 1.752 179.336 177.584 -0.000 0.000 1.181 124 A CA 2.759 54.865 52.037 0.115 0.000 0.620 124 A CB -0.648 18.393 19.000 0.068 0.000 0.819 124 A HN -0.537 7.557 8.150 0.075 0.101 0.442 125 L N -0.733 120.431 121.223 -0.098 0.000 2.017 125 L HA -0.367 nan 4.340 nan 0.000 0.208 125 L C 1.587 178.371 176.870 -0.145 0.000 1.073 125 L CA 2.720 57.449 54.840 -0.186 0.000 0.745 125 L CB -0.739 41.061 42.059 -0.432 0.000 0.894 125 L HN 0.171 8.337 8.230 -0.106 0.000 0.432 126 A N -1.847 120.882 122.820 -0.152 0.000 1.908 126 A HA -0.417 nan 4.320 nan 0.000 0.218 126 A C 1.895 179.420 177.584 -0.098 0.000 1.181 126 A CA 3.262 55.233 52.037 -0.110 0.000 0.627 126 A CB -1.115 17.802 19.000 -0.138 0.000 0.818 126 A HN 0.130 8.173 8.150 -0.178 0.000 0.445 127 A N -2.345 120.418 122.820 -0.094 0.000 1.902 127 A HA -0.279 nan 4.320 nan 0.000 0.217 127 A C 1.972 179.535 177.584 -0.035 0.000 1.181 127 A CA 2.780 54.777 52.037 -0.068 0.000 0.623 127 A CB -0.647 18.379 19.000 0.042 0.000 0.818 127 A HN -0.204 7.896 8.150 -0.082 0.000 0.443 128 A N -1.635 121.173 122.820 -0.019 0.000 1.873 128 A HA -0.269 nan 4.320 nan 0.000 0.215 128 A C 2.277 179.844 177.584 -0.029 0.000 1.186 128 A CA 2.953 54.980 52.037 -0.017 0.000 0.616 128 A CB -0.690 18.300 19.000 -0.017 0.000 0.823 128 A HN -0.012 8.127 8.150 -0.018 0.000 0.442 129 S N -0.373 115.312 115.700 -0.025 0.000 2.356 129 S HA -0.337 nan 4.470 nan 0.000 0.223 129 S C 2.214 176.779 174.600 -0.059 0.000 1.032 129 S CA 4.114 62.322 58.200 0.013 0.000 1.005 129 S CB -0.150 63.121 63.200 0.119 0.000 0.867 129 S HN -0.081 8.208 8.310 -0.034 0.000 0.449 130 I N 1.157 121.647 120.570 -0.133 0.000 2.264 130 I HA -0.519 nan 4.170 nan 0.000 0.248 130 I C 1.195 177.201 176.117 -0.184 0.000 1.111 130 I CA 4.122 65.244 61.300 -0.297 0.000 1.382 130 I CB -0.220 37.526 38.000 -0.424 0.000 1.060 130 I HN -0.086 8.070 8.210 -0.091 0.000 0.418 131 E N 0.219 120.358 120.200 -0.101 0.000 2.077 131 E HA -0.379 nan 4.350 nan 0.000 0.193 131 E C 2.413 178.987 176.600 -0.042 0.000 0.989 131 E CA 3.382 59.754 56.400 -0.047 0.000 0.800 131 E CB -0.210 29.480 29.700 -0.017 0.000 0.746 131 E HN -0.464 7.761 8.360 -0.092 0.080 0.452 132 D N -1.605 118.768 120.400 -0.045 0.000 2.349 132 D HA -0.067 nan 4.640 nan 0.000 0.215 132 D C 0.530 176.804 176.300 -0.042 0.000 1.016 132 D CA 0.865 54.847 54.000 -0.031 0.000 0.870 132 D CB 0.130 40.921 40.800 -0.015 0.000 0.917 132 D HN -0.546 7.704 8.370 -0.048 0.090 0.524 133 L N 0.416 121.588 121.223 -0.086 0.000 2.483 133 L HA -0.098 nan 4.340 nan 0.000 0.275 133 L C -0.454 176.372 176.870 -0.073 0.000 1.220 133 L CA -0.294 54.480 54.840 -0.111 0.000 0.833 133 L CB 1.090 42.997 42.059 -0.254 0.000 1.102 133 L HN -0.652 7.335 8.230 -0.112 0.176 0.490 134 D N 0.705 121.073 120.400 -0.054 0.000 2.417 134 D HA 0.012 nan 4.640 nan 0.000 0.250 134 D C 1.094 177.369 176.300 -0.041 0.000 1.166 134 D CA 0.386 54.367 54.000 -0.033 0.000 0.881 134 D CB 0.781 41.571 40.800 -0.017 0.000 1.164 134 D HN 0.091 8.430 8.370 -0.052 0.000 0.467 135 S N 7.262 122.946 115.700 -0.027 0.000 2.400 135 S HA -0.448 nan 4.470 nan 0.000 0.234 135 S C 1.456 176.045 174.600 -0.018 0.000 1.049 135 S CA 3.052 61.240 58.200 -0.020 0.000 1.039 135 S CB -0.191 63.003 63.200 -0.010 0.000 0.856 135 S HN 0.566 8.864 8.310 -0.021 0.000 0.465 136 A N 0.966 123.777 122.820 -0.016 0.000 1.902 136 A HA -0.176 nan 4.320 nan 0.000 0.217 136 A C 1.368 178.943 177.584 -0.015 0.000 1.181 136 A CA 2.398 54.429 52.037 -0.011 0.000 0.623 136 A CB -0.584 18.412 19.000 -0.006 0.000 0.818 136 A HN -0.053 8.070 8.150 -0.015 0.018 0.443 137 I N -2.744 117.810 120.570 -0.027 0.000 2.333 137 I HA -0.352 nan 4.170 nan 0.000 0.246 137 I C 2.143 178.213 176.117 -0.080 0.000 1.106 137 I CA 2.677 63.954 61.300 -0.039 0.000 1.411 137 I CB -0.062 37.913 38.000 -0.042 0.000 1.082 137 I HN -0.521 7.579 8.210 -0.030 0.092 0.420 138 R N 0.267 120.703 120.500 -0.107 0.000 2.139 138 R HA -0.413 nan 4.340 nan 0.000 0.243 138 R C 2.525 178.830 176.300 0.008 0.000 1.145 138 R CA 3.675 59.708 56.100 -0.111 0.000 0.976 138 R CB -0.447 29.812 30.300 -0.068 0.000 0.866 138 R HN 0.187 8.401 8.270 -0.093 0.000 0.449 139 D N -1.424 118.981 120.400 0.010 0.000 2.219 139 D HA -0.138 nan 4.640 nan 0.000 0.205 139 D C 2.108 178.426 176.300 0.029 0.000 0.970 139 D CA 3.090 57.105 54.000 0.024 0.000 0.851 139 D CB -0.153 40.649 40.800 0.004 0.000 0.943 139 D HN -0.304 8.040 8.370 -0.010 0.021 0.488 140 K N -1.343 119.070 120.400 0.021 0.000 2.365 140 K HA -0.138 nan 4.320 nan 0.000 0.199 140 K C 0.295 176.930 176.600 0.059 0.000 1.045 140 K CA 0.814 57.119 56.287 0.029 0.000 0.962 140 K CB 0.427 32.943 32.500 0.026 0.000 0.759 140 K HN -0.358 7.742 8.250 0.004 0.153 0.469 141 I N 0.855 121.475 120.570 0.083 0.000 2.389 141 I HA -0.243 nan 4.170 nan 0.000 0.295 141 I C -0.428 175.812 176.117 0.206 0.000 1.117 141 I CA 0.072 61.461 61.300 0.147 0.000 1.317 141 I CB -0.929 37.127 38.000 0.094 0.000 1.431 141 I HN -0.655 7.427 8.210 0.063 0.166 0.521 142 A N 8.484 131.390 122.820 0.142 0.000 1.877 142 A HA -0.104 nan 4.320 nan 0.000 0.216 142 A C -0.348 177.316 177.584 0.133 0.000 1.186 142 A CA 2.127 54.218 52.037 0.090 0.000 0.620 142 A CB 0.419 19.440 19.000 0.035 0.000 0.822 142 A HN 0.517 8.741 8.150 0.123 0.000 0.443 143 G N -5.458 103.482 108.800 0.233 0.000 2.704 143 G HA2 0.213 nan 3.960 nan 0.000 0.293 143 G HA3 0.213 nan 3.960 nan 0.000 0.293 143 G C -2.758 172.404 174.900 0.438 0.000 1.421 143 G CA -0.089 45.222 45.100 0.352 0.000 0.870 143 G HN -0.768 7.662 8.290 0.233 0.000 0.492 144 T N 1.911 116.764 114.554 0.498 0.000 2.971 144 T HA 0.719 nan 4.350 nan 0.000 0.304 144 T C -1.511 173.309 174.700 0.200 0.000 1.038 144 T CA -0.221 62.060 62.100 0.302 0.000 1.007 144 T CB 2.687 71.615 68.868 0.099 0.000 1.055 144 T HN -0.008 8.606 8.240 0.622 0.000 0.451 145 V N 0.896 120.908 119.914 0.165 0.000 2.459 145 V HA 1.098 nan 4.120 nan 0.000 0.295 145 V C -2.021 173.977 176.094 -0.160 0.000 1.029 145 V CA -2.686 59.595 62.300 -0.032 0.000 0.874 145 V CB 1.180 33.048 31.823 0.076 0.000 0.985 145 V HN 0.470 8.823 8.190 0.271 0.000 0.438 146 L N 3.300 124.317 121.223 -0.344 0.000 2.356 146 L HA 0.803 nan 4.340 nan 0.000 0.277 146 L C -1.306 175.385 176.870 -0.298 0.000 0.996 146 L CA -1.209 53.457 54.840 -0.290 0.000 0.822 146 L CB 2.694 44.492 42.059 -0.434 0.000 1.256 146 L HN 0.505 8.504 8.230 -0.385 0.000 0.413 147 F N 0.619 120.610 119.950 0.067 0.000 2.458 147 F HA 0.555 nan 4.527 nan 0.000 0.336 147 F C 0.464 176.176 175.800 -0.148 0.000 1.114 147 F CA -1.591 56.302 58.000 -0.179 0.000 0.987 147 F CB 1.478 40.303 39.000 -0.290 0.000 1.130 147 F HN 0.514 9.000 8.300 0.311 0.000 0.458 148 G N 3.384 112.099 108.800 -0.142 0.000 2.366 148 G HA2 -0.543 nan 3.960 nan 0.000 0.299 148 G HA3 -0.543 nan 3.960 nan 0.000 0.299 148 G C -0.809 174.264 174.900 0.290 0.000 1.020 148 G CA 0.630 45.888 45.100 0.263 0.000 1.026 148 G HN 0.628 8.678 8.290 -0.400 0.000 0.512 149 Y N 0.705 121.052 120.300 0.079 0.000 2.828 149 Y HA -0.245 nan 4.550 nan 0.000 0.364 149 Y C 0.258 176.179 175.900 0.035 0.000 1.277 149 Y CA -2.124 55.998 58.100 0.036 0.000 1.713 149 Y CB -0.756 37.707 38.460 0.005 0.000 1.278 149 Y HN -0.493 7.971 8.280 0.307 0.000 0.502 150 T N 8.184 122.797 114.554 0.098 0.000 2.822 150 T HA -0.281 nan 4.350 nan 0.000 0.270 150 T C -0.216 174.338 174.700 -0.243 0.000 1.064 150 T CA 2.916 64.980 62.100 -0.060 0.000 1.131 150 T CB -0.278 68.586 68.868 -0.007 0.000 0.858 150 T HN 0.016 8.394 8.240 0.229 0.000 0.483 151 K N -3.316 116.726 120.400 -0.596 0.000 2.593 151 K HA 0.256 nan 4.320 nan 0.000 0.208 151 K C -0.460 175.560 176.600 -0.966 0.000 1.051 151 K CA -1.484 54.411 56.287 -0.655 0.000 1.111 151 K CB -1.229 31.012 32.500 -0.431 0.000 0.849 151 K HN -0.297 7.430 8.250 -0.797 0.045 0.479 152 N N 1.846 120.020 118.700 -0.877 0.000 2.069 152 N HA -0.324 nan 4.740 nan 0.000 0.191 152 N C 0.945 176.325 175.510 -0.216 0.000 1.031 152 N CA 4.173 56.940 53.050 -0.472 0.000 0.852 152 N CB 0.059 38.475 38.487 -0.118 0.000 1.018 152 N HN -0.043 7.796 8.380 -0.648 0.153 0.423 153 L N -1.046 120.077 121.223 -0.168 0.000 2.005 153 L HA -0.324 nan 4.340 nan 0.000 0.207 153 L C 2.199 179.013 176.870 -0.094 0.000 1.072 153 L CA 3.502 58.285 54.840 -0.094 0.000 0.744 153 L CB -0.353 41.663 42.059 -0.071 0.000 0.895 153 L HN 0.061 8.181 8.230 -0.184 0.000 0.433 154 Q N -2.346 117.379 119.800 -0.125 0.000 2.124 154 Q HA -0.365 nan 4.340 nan 0.000 0.202 154 Q C 1.077 177.033 176.000 -0.073 0.000 0.977 154 Q CA 3.060 58.806 55.803 -0.094 0.000 0.850 154 Q CB -0.390 28.287 28.738 -0.102 0.000 0.901 154 Q HN 0.266 8.436 8.270 -0.166 0.000 0.429 155 N N -4.033 114.609 118.700 -0.097 0.000 2.235 155 N HA 0.174 nan 4.740 nan 0.000 0.209 155 N C -0.865 174.658 175.510 0.022 0.000 1.122 155 N CA -0.757 52.283 53.050 -0.015 0.000 0.845 155 N CB 0.770 39.286 38.487 0.048 0.000 1.004 155 N HN -0.219 8.050 8.380 -0.185 0.000 0.499 156 R N -2.997 117.499 120.500 -0.007 0.000 3.525 156 R HA -0.415 nan 4.340 nan 0.000 0.276 156 R C -0.018 176.309 176.300 0.045 0.000 1.116 156 R CA 0.814 56.921 56.100 0.012 0.000 0.745 156 R CB -2.725 27.584 30.300 0.015 0.000 1.185 156 R HN -0.373 7.694 8.270 -0.039 0.179 0.454 157 G N -5.514 103.332 108.800 0.076 0.000 2.179 157 G HA2 -0.408 nan 3.960 nan 0.000 0.257 157 G HA3 -0.408 nan 3.960 nan 0.000 0.257 157 G C -0.647 174.357 174.900 0.174 0.000 1.010 157 G CA 0.348 45.538 45.100 0.151 0.000 0.736 157 G HN 0.318 8.512 8.290 0.025 0.111 0.513 158 R N -2.572 118.054 120.500 0.209 0.000 2.922 158 R HA 0.483 nan 4.340 nan 0.000 0.256 158 R C -1.976 174.440 176.300 0.194 0.000 1.138 158 R CA -2.390 53.798 56.100 0.148 0.000 0.995 158 R CB 3.592 33.946 30.300 0.090 0.000 1.226 158 R HN -0.651 7.606 8.270 0.214 0.142 0.481 159 I N 0.813 121.461 120.570 0.130 0.000 2.389 159 I HA 0.399 nan 4.170 nan 0.000 0.288 159 I C -2.197 173.993 176.117 0.122 0.000 0.999 159 I CA -3.459 57.907 61.300 0.110 0.000 1.129 159 I CB 1.992 40.022 38.000 0.050 0.000 1.288 159 I HN 0.517 8.805 8.210 0.131 0.000 0.444 160 P HA -0.104 nan 4.420 nan 0.000 0.266 160 P C -1.555 175.790 177.300 0.074 0.000 1.195 160 P CA 0.967 64.108 63.100 0.069 0.000 0.768 160 P CB 0.200 31.928 31.700 0.047 0.000 0.838 161 N N -4.007 114.733 118.700 0.067 0.000 2.936 161 N HA -0.422 nan 4.740 nan 0.000 0.236 161 N C -1.820 173.767 175.510 0.128 0.000 0.930 161 N CA 1.481 54.571 53.050 0.067 0.000 0.966 161 N CB -1.242 37.270 38.487 0.042 0.000 1.090 161 N HN 0.238 8.650 8.380 0.053 0.000 0.592 162 Y N 1.618 121.904 120.300 -0.023 0.000 2.364 162 Y HA 0.274 nan 4.550 nan 0.000 0.340 162 Y C -2.652 173.241 175.900 -0.012 0.000 0.975 162 Y CA -2.995 55.090 58.100 -0.026 0.000 1.089 162 Y CB 2.266 40.705 38.460 -0.035 0.000 1.192 162 Y HN -0.724 7.587 8.280 0.193 0.085 0.454 163 P HA -0.034 nan 4.420 nan 0.000 0.268 163 P C -0.390 176.778 177.300 -0.220 0.000 1.204 163 P CA -0.065 62.879 63.100 -0.260 0.000 0.768 163 P CB 0.881 32.412 31.700 -0.281 0.000 0.842 164 A N 4.284 127.049 122.820 -0.092 0.000 1.972 164 A HA -0.269 nan 4.320 nan 0.000 0.219 164 A C 1.982 179.548 177.584 -0.031 0.000 1.169 164 A CA 3.071 55.082 52.037 -0.043 0.000 0.635 164 A CB -0.566 18.420 19.000 -0.023 0.000 0.810 164 A HN 0.439 8.546 8.150 -0.072 0.000 0.446 165 D N -4.240 116.134 120.400 -0.043 0.000 2.263 165 D HA -0.234 nan 4.640 nan 0.000 0.208 165 D C 1.181 177.526 176.300 0.075 0.000 0.971 165 D CA 2.250 56.255 54.000 0.008 0.000 0.867 165 D CB -0.712 40.074 40.800 -0.023 0.000 0.929 165 D HN 0.355 8.666 8.370 -0.071 0.017 0.492 166 R N -3.532 116.952 120.500 -0.028 0.000 2.359 166 R HA 0.205 nan 4.340 nan 0.000 0.231 166 R C -0.910 175.575 176.300 0.309 0.000 0.913 166 R CA -0.261 55.868 56.100 0.047 0.000 1.075 166 R CB 0.597 30.686 30.300 -0.351 0.000 1.087 166 R HN -0.610 7.414 8.270 -0.156 0.152 0.515 167 T N 0.961 115.630 114.554 0.192 0.000 2.792 167 T HA 0.490 nan 4.350 nan 0.000 0.280 167 T C -1.430 173.122 174.700 -0.247 0.000 0.990 167 T CA -0.439 61.711 62.100 0.082 0.000 0.960 167 T CB 1.060 69.966 68.868 0.064 0.000 0.939 167 T HN -0.530 7.581 8.240 0.102 0.190 0.439 168 K N 7.232 127.308 120.400 -0.540 0.000 2.463 168 K HA 0.438 nan 4.320 nan 0.000 0.255 168 K C -2.197 173.975 176.600 -0.712 0.000 0.942 168 K CA -1.245 54.520 56.287 -0.871 0.000 0.814 168 K CB 3.106 34.675 32.500 -1.552 0.000 1.122 168 K HN 0.429 8.452 8.250 -0.377 0.000 0.425 169 V N 5.354 124.883 119.914 -0.643 0.000 2.459 169 V HA 0.620 nan 4.120 nan 0.000 0.295 169 V C -0.602 175.136 176.094 -0.593 0.000 1.029 169 V CA -1.243 60.772 62.300 -0.475 0.000 0.874 169 V CB 1.086 32.803 31.823 -0.177 0.000 0.985 169 V HN 0.356 8.200 8.190 -0.577 0.000 0.438 170 F N 6.757 126.608 119.950 -0.165 0.000 2.347 170 F HA 0.314 nan 4.527 nan 0.000 0.366 170 F C -1.568 174.343 175.800 0.185 0.000 1.107 170 F CA -1.593 56.422 58.000 0.026 0.000 1.058 170 F CB 1.369 40.401 39.000 0.054 0.000 1.236 170 F HN 1.019 9.232 8.300 -0.145 0.000 0.456 171 c N 5.458 124.277 118.600 0.366 0.000 2.455 171 c HA 0.264 nan 4.570 nan 0.000 0.321 171 c C -0.943 173.359 174.090 0.353 0.000 1.102 171 c CA -1.479 55.086 56.329 0.394 0.000 1.413 171 c CB 0.587 43.236 42.510 0.233 0.000 1.952 171 c HN 0.586 8.969 8.230 0.255 0.000 0.428 172 N N 5.674 124.620 118.700 0.411 0.000 2.479 172 N HA 0.109 nan 4.740 nan 0.000 0.257 172 N C -0.482 175.117 175.510 0.149 0.000 1.232 172 N CA 0.381 53.550 53.050 0.198 0.000 0.920 172 N CB 0.955 39.463 38.487 0.034 0.000 1.105 172 N HN 0.142 8.908 8.380 0.643 0.000 0.444 173 T N 2.434 117.047 114.554 0.099 0.000 2.888 173 T HA -0.118 nan 4.350 nan 0.000 0.301 173 T C 0.854 175.594 174.700 0.068 0.000 1.001 173 T CA 1.980 64.126 62.100 0.076 0.000 1.147 173 T CB -0.019 68.882 68.868 0.055 0.000 0.931 173 T HN 0.192 8.485 8.240 0.088 0.000 0.541 174 G N 6.728 115.568 108.800 0.067 0.000 2.175 174 G HA2 -0.334 nan 3.960 nan 0.000 0.244 174 G HA3 -0.334 nan 3.960 nan 0.000 0.244 174 G C -1.241 173.708 174.900 0.082 0.000 0.982 174 G CA -0.295 44.841 45.100 0.060 0.000 0.641 174 G HN 0.351 8.681 8.290 0.067 0.000 0.527 175 D N 1.621 122.095 120.400 0.122 0.000 2.393 175 D HA 0.171 nan 4.640 nan 0.000 0.232 175 D C 0.937 177.310 176.300 0.121 0.000 1.192 175 D CA -1.536 52.571 54.000 0.179 0.000 0.882 175 D CB -0.256 40.738 40.800 0.323 0.000 1.038 175 D HN -0.396 7.984 8.370 0.128 0.066 0.499 176 L N 5.231 126.493 121.223 0.065 0.000 2.191 176 L HA -0.321 nan 4.340 nan 0.000 0.212 176 L C 1.409 178.278 176.870 -0.001 0.000 1.103 176 L CA 2.389 57.242 54.840 0.023 0.000 0.769 176 L CB -0.329 41.732 42.059 0.003 0.000 0.908 176 L HN 0.051 8.320 8.230 0.064 0.000 0.438 177 V N -5.344 114.557 119.914 -0.023 0.000 2.759 177 V HA -0.204 nan 4.120 nan 0.000 0.256 177 V C 1.646 177.736 176.094 -0.008 0.000 1.080 177 V CA 2.708 64.977 62.300 -0.051 0.000 1.101 177 V CB -1.287 30.458 31.823 -0.130 0.000 0.698 177 V HN -0.477 7.842 8.190 -0.026 -0.145 0.477 178 c N -1.370 117.263 118.600 0.056 0.000 2.522 178 c HA -0.013 nan 4.570 nan 0.000 0.271 178 c C 0.879 174.974 174.090 0.009 0.000 1.425 178 c CA 2.165 58.527 56.329 0.055 0.000 1.751 178 c CB -1.526 41.067 42.510 0.138 0.000 1.775 178 c HN -0.200 8.053 8.230 0.094 0.033 0.557 179 T N -0.501 114.053 114.554 0.001 0.000 3.296 179 T HA 0.276 nan 4.350 nan 0.000 0.285 179 T C 0.217 174.902 174.700 -0.026 0.000 1.014 179 T CA -0.413 61.682 62.100 -0.009 0.000 0.920 179 T CB -0.755 68.119 68.868 0.010 0.000 1.143 179 T HN -0.353 7.693 8.240 0.005 0.197 0.522 180 G N 1.209 109.982 108.800 -0.046 0.000 2.175 180 G HA2 -0.363 nan 3.960 nan 0.000 0.244 180 G HA3 -0.363 nan 3.960 nan 0.000 0.244 180 G C -0.944 173.930 174.900 -0.044 0.000 0.982 180 G CA -0.075 44.995 45.100 -0.050 0.000 0.641 180 G HN -0.389 7.867 8.290 -0.056 0.000 0.527 181 S N 0.047 115.723 115.700 -0.040 0.000 2.745 181 S HA 0.294 nan 4.470 nan 0.000 0.292 181 S C 0.145 174.712 174.600 -0.055 0.000 1.133 181 S CA -1.756 56.421 58.200 -0.039 0.000 0.998 181 S CB 1.203 64.387 63.200 -0.028 0.000 1.087 181 S HN -0.464 7.776 8.310 -0.036 0.048 0.551 182 L N 1.134 122.325 121.223 -0.054 0.000 3.122 182 L HA 0.245 nan 4.340 nan 0.000 0.274 182 L C -0.464 176.363 176.870 -0.073 0.000 1.222 182 L CA -0.696 54.103 54.840 -0.069 0.000 1.028 182 L CB 0.603 42.631 42.059 -0.052 0.000 1.386 182 L HN 0.275 8.480 8.230 -0.042 0.000 0.578 183 I N 1.404 121.937 120.570 -0.062 0.000 2.371 183 I HA -0.080 nan 4.170 nan 0.000 0.290 183 I C -0.860 175.213 176.117 -0.073 0.000 1.028 183 I CA -0.087 61.184 61.300 -0.048 0.000 1.345 183 I CB 0.750 38.736 38.000 -0.023 0.000 1.407 183 I HN -0.511 7.601 8.210 -0.054 0.066 0.501 184 V N 8.211 128.087 119.914 -0.062 0.000 2.368 184 V HA 0.065 nan 4.120 nan 0.000 0.266 184 V C -0.826 175.288 176.094 0.033 0.000 1.045 184 V CA 0.051 62.318 62.300 -0.055 0.000 0.899 184 V CB -0.365 31.453 31.823 -0.008 0.000 1.006 184 V HN 0.357 8.523 8.190 -0.039 0.000 0.470 185 A N 7.940 130.800 122.820 0.067 0.000 2.261 185 A HA 0.384 nan 4.320 nan 0.000 0.323 185 A C -0.033 177.621 177.584 0.116 0.000 1.107 185 A CA -1.181 50.902 52.037 0.077 0.000 0.883 185 A CB 1.798 20.835 19.000 0.062 0.000 1.251 185 A HN 0.091 8.284 8.150 0.072 0.000 0.502 186 A N -1.152 121.714 122.820 0.076 0.000 1.940 186 A HA -0.140 nan 4.320 nan 0.000 0.219 186 A C -0.454 177.158 177.584 0.048 0.000 1.176 186 A CA 3.899 55.972 52.037 0.060 0.000 0.631 186 A CB -2.293 16.726 19.000 0.031 0.000 0.814 186 A HN 0.705 8.889 8.150 0.057 0.000 0.446 187 P HA -0.172 nan 4.420 nan 0.000 0.225 187 P C 1.041 178.323 177.300 -0.031 0.000 1.148 187 P CA 2.249 65.344 63.100 -0.009 0.000 0.779 187 P CB -0.289 31.430 31.700 0.032 0.000 0.780 188 H N -0.573 118.529 119.070 0.054 0.000 2.529 188 H HA -0.098 nan 4.556 nan 0.000 0.277 188 H C 0.426 175.921 175.328 0.278 0.000 0.999 188 H CA 2.790 58.987 56.048 0.249 0.000 1.256 188 H CB 0.241 30.155 29.762 0.255 0.000 1.402 188 H HN -0.295 7.978 8.280 0.249 0.156 0.566 189 L N -3.602 117.662 121.223 0.068 0.000 2.667 189 L HA 0.209 nan 4.340 nan 0.000 0.232 189 L C -0.410 176.395 176.870 -0.108 0.000 1.138 189 L CA -1.171 53.683 54.840 0.023 0.000 0.921 189 L CB -0.636 41.464 42.059 0.068 0.000 1.180 189 L HN -0.502 7.609 8.230 0.077 0.165 0.487 190 A N -1.142 121.520 122.820 -0.262 0.000 3.003 190 A HA 0.286 nan 4.320 nan 0.000 0.301 190 A C -0.239 177.094 177.584 -0.419 0.000 1.280 190 A CA 0.085 51.949 52.037 -0.289 0.000 0.973 190 A CB -0.344 18.519 19.000 -0.228 0.000 1.110 190 A HN -0.888 6.883 8.150 -0.348 0.170 0.590 191 Y N -2.906 117.307 120.300 -0.144 0.000 2.478 191 Y HA -0.012 nan 4.550 nan 0.000 0.261 191 Y C 1.470 177.189 175.900 -0.300 0.000 1.127 191 Y CA 0.181 58.166 58.100 -0.190 0.000 1.288 191 Y CB 0.265 38.568 38.460 -0.262 0.000 1.084 191 Y HN -0.163 7.938 8.280 -0.199 0.060 0.530 192 G N 0.780 109.477 108.800 -0.172 0.000 2.529 192 G HA2 -0.357 nan 3.960 nan 0.000 0.219 192 G HA3 -0.357 nan 3.960 nan 0.000 0.219 192 G C -1.379 173.434 174.900 -0.146 0.000 1.177 192 G CA 2.798 47.784 45.100 -0.189 0.000 0.773 192 G HN 0.657 8.845 8.290 -0.170 0.000 0.573 193 P HA -0.230 nan 4.420 nan 0.000 0.215 193 P C 1.284 178.544 177.300 -0.067 0.000 1.157 193 P CA 3.085 66.145 63.100 -0.067 0.000 0.868 193 P CB -0.254 31.421 31.700 -0.042 0.000 0.788 194 D N -2.275 118.079 120.400 -0.076 0.000 2.144 194 D HA -0.271 nan 4.640 nan 0.000 0.199 194 D C 1.892 178.101 176.300 -0.152 0.000 0.984 194 D CA 3.194 57.100 54.000 -0.156 0.000 0.834 194 D CB -0.564 40.048 40.800 -0.312 0.000 0.955 194 D HN -0.541 7.797 8.370 -0.053 0.000 0.465 195 A N -0.748 121.962 122.820 -0.183 0.000 1.969 195 A HA -0.215 nan 4.320 nan 0.000 0.218 195 A C 1.052 178.570 177.584 -0.110 0.000 1.169 195 A CA 2.446 54.359 52.037 -0.207 0.000 0.635 195 A CB -0.452 18.271 19.000 -0.462 0.000 0.810 195 A HN -0.165 7.756 8.150 -0.224 0.094 0.445 196 R N -3.377 117.062 120.500 -0.102 0.000 2.200 196 R HA -0.061 nan 4.340 nan 0.000 0.208 196 R C 0.958 177.237 176.300 -0.035 0.000 1.033 196 R CA 1.595 57.654 56.100 -0.069 0.000 1.000 196 R CB 0.548 30.808 30.300 -0.068 0.000 0.906 196 R HN -0.295 7.784 8.270 -0.116 0.121 0.462 197 G N -1.686 107.102 108.800 -0.020 0.000 2.474 197 G HA2 0.457 nan 3.960 nan 0.000 0.205 197 G HA3 0.457 nan 3.960 nan 0.000 0.205 197 G C -1.899 173.035 174.900 0.057 0.000 1.934 197 G CA 0.113 45.221 45.100 0.013 0.000 0.713 197 G HN -0.321 7.837 8.290 -0.038 0.110 0.773 198 P HA -0.253 nan 4.420 nan 0.000 0.217 198 P C 1.126 178.597 177.300 0.285 0.000 1.151 198 P CA 2.613 65.833 63.100 0.199 0.000 0.849 198 P CB -0.225 31.640 31.700 0.275 0.000 0.787 199 A N -1.652 121.269 122.820 0.169 0.000 1.835 199 A HA -0.129 nan 4.320 nan 0.000 0.215 199 A C -0.775 176.972 177.584 0.271 0.000 1.199 199 A CA 4.689 56.879 52.037 0.255 0.000 0.615 199 A CB -2.608 16.511 19.000 0.197 0.000 0.838 199 A HN 0.289 8.425 8.150 0.011 0.021 0.444 200 P HA -0.191 nan 4.420 nan 0.000 0.220 200 P C 1.862 179.226 177.300 0.107 0.000 1.148 200 P CA 2.538 65.689 63.100 0.086 0.000 0.803 200 P CB -0.487 31.213 31.700 0.000 0.000 0.782 201 E N -0.525 119.751 120.200 0.127 0.000 2.110 201 E HA -0.347 nan 4.350 nan 0.000 0.193 201 E C 2.301 178.992 176.600 0.152 0.000 0.988 201 E CA 3.087 59.552 56.400 0.108 0.000 0.804 201 E CB -0.488 29.278 29.700 0.111 0.000 0.745 201 E HN -0.381 8.041 8.360 0.130 0.017 0.458 202 F N 1.034 121.042 119.950 0.097 0.000 2.146 202 F HA -0.315 nan 4.527 nan 0.000 0.298 202 F C 1.192 177.048 175.800 0.092 0.000 1.096 202 F CA 3.445 61.504 58.000 0.097 0.000 1.275 202 F CB 0.301 39.379 39.000 0.130 0.000 1.008 202 F HN -0.244 8.202 8.300 0.401 0.094 0.480 203 L N -0.909 120.431 121.223 0.195 0.000 2.017 203 L HA -0.486 nan 4.340 nan 0.000 0.208 203 L C 2.088 178.988 176.870 0.050 0.000 1.073 203 L CA 3.451 58.354 54.840 0.106 0.000 0.745 203 L CB -0.271 41.876 42.059 0.147 0.000 0.894 203 L HN -0.600 7.748 8.230 0.330 0.081 0.432 204 I N -1.722 118.901 120.570 0.087 0.000 2.163 204 I HA -0.644 nan 4.170 nan 0.000 0.243 204 I C 1.827 177.972 176.117 0.047 0.000 1.085 204 I CA 4.500 65.874 61.300 0.124 0.000 1.347 204 I CB -0.468 37.514 38.000 -0.029 0.000 1.044 204 I HN 0.158 8.417 8.210 0.081 0.000 0.408 205 E N -0.126 120.049 120.200 -0.041 0.000 2.097 205 E HA -0.420 nan 4.350 nan 0.000 0.196 205 E C 2.526 179.052 176.600 -0.123 0.000 1.000 205 E CA 3.651 60.002 56.400 -0.083 0.000 0.804 205 E CB -0.356 29.280 29.700 -0.107 0.000 0.740 205 E HN -0.422 7.915 8.360 -0.038 0.000 0.454 206 K N -1.984 118.282 120.400 -0.222 0.000 2.148 206 K HA -0.171 nan 4.320 nan 0.000 0.204 206 K C 2.792 179.346 176.600 -0.077 0.000 1.050 206 K CA 2.059 58.215 56.287 -0.219 0.000 0.942 206 K CB -0.223 32.058 32.500 -0.364 0.000 0.724 206 K HN -0.462 7.613 8.250 -0.291 0.000 0.446 207 V N 0.489 120.401 119.914 -0.003 0.000 2.379 207 V HA -0.337 nan 4.120 nan 0.000 0.245 207 V C 2.143 178.267 176.094 0.051 0.000 1.044 207 V CA 4.210 66.533 62.300 0.039 0.000 1.036 207 V CB -0.763 31.123 31.823 0.105 0.000 0.664 207 V HN 0.107 8.208 8.190 0.012 0.096 0.453 208 R N -1.113 119.430 120.500 0.070 0.000 2.081 208 R HA -0.303 nan 4.340 nan 0.000 0.235 208 R C 2.107 178.411 176.300 0.008 0.000 1.131 208 R CA 2.020 58.150 56.100 0.050 0.000 0.960 208 R CB -1.300 29.018 30.300 0.031 0.000 0.856 208 R HN 0.258 8.574 8.270 0.076 0.000 0.436 209 A N -1.581 121.228 122.820 -0.018 0.000 1.986 209 A HA -0.199 nan 4.320 nan 0.000 0.220 209 A C 1.631 179.201 177.584 -0.023 0.000 1.171 209 A CA 2.792 54.811 52.037 -0.030 0.000 0.640 209 A CB -0.415 18.552 19.000 -0.054 0.000 0.811 209 A HN -0.167 7.965 8.150 -0.029 0.000 0.451 210 V N -6.467 113.436 119.914 -0.019 0.000 2.795 210 V HA 0.020 nan 4.120 nan 0.000 0.243 210 V C 1.602 177.689 176.094 -0.012 0.000 1.069 210 V CA 1.262 63.552 62.300 -0.017 0.000 1.089 210 V CB 0.064 31.876 31.823 -0.019 0.000 0.756 210 V HN -0.597 7.452 8.190 -0.017 0.131 0.471 211 R N -0.275 120.221 120.500 -0.005 0.000 2.119 211 R HA 0.035 nan 4.340 nan 0.000 0.222 211 R C 0.900 177.201 176.300 0.002 0.000 1.088 211 R CA 0.608 56.706 56.100 -0.004 0.000 0.984 211 R CB 0.749 31.050 30.300 0.002 0.000 0.884 211 R HN 0.128 8.398 8.270 0.001 0.000 0.447 212 G N 0.000 108.804 108.800 0.006 0.000 5.446 212 G HA2 0.000 nan 3.960 nan 0.000 0.244 212 G HA3 0.000 nan 3.960 nan 0.000 0.244 212 G CA 0.000 45.102 45.100 0.004 0.000 0.502 212 G HN 0.000 8.295 8.290 0.008 0.000 0.925