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 1c30_1_H DATA FIRST_RESID 2 DATA SEQUENCE IKSALLVLED GTQFHGRAIG ATGSAVGEVV FNTSMTGYQE ILTDPSYSRQ DATA SEQUENCE IVTLTYPHIG NVGTNDADEE SSQVHAQGLV IRDLPLIASN FRNTEDLSSY DATA SEQUENCE LKRHNIVAIA DIDTRKLTRL LREKGAQNGC IIAGDNPDAA LALEKARAFP DATA SEQUENCE GLNGMDLAKE VTTAEAYSWT QGSWTLTGGL PEAKKEDELP FHVVAYDFGA DATA SEQUENCE KRNILRMLVD RGCRLTIVPA QTSAEDVLKM NPDGIFLSNG PGDPAPCDYA DATA SEQUENCE ITAIQKFLET DIPVFGISLG HQLLALASGA KTVKMKFGHH GGNHPVKDVE DATA SEQUENCE KNVVMITAQN HGFAVDEATL PANLRVTHKS LFDGTLQGIH RTDKPAFSFQ DATA SEQUENCE GHPEASPGPH DAAPLFDHFI ELIEQYRKT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.124 176.117 0.011 0.000 1.063 2 I CA 0.000 61.306 61.300 0.009 0.000 1.566 2 I CB 0.000 38.005 38.000 0.009 0.000 1.214 3 K N 5.316 125.723 120.400 0.013 0.000 2.423 3 K HA 0.498 4.819 4.320 0.002 0.000 0.234 3 K C -0.101 176.509 176.600 0.018 0.000 1.051 3 K CA -0.364 55.931 56.287 0.013 0.000 1.021 3 K CB 1.388 33.895 32.500 0.011 0.000 1.474 3 K HN 0.582 nan 8.250 nan 0.000 0.474 4 S N 1.357 117.070 115.700 0.023 0.000 2.576 4 S HA 0.552 5.023 4.470 0.002 0.000 0.272 4 S C -0.448 174.167 174.600 0.025 0.000 1.352 4 S CA -0.287 57.933 58.200 0.033 0.000 1.021 4 S CB 0.653 63.882 63.200 0.048 0.000 0.887 4 S HN 0.638 nan 8.310 nan 0.000 0.542 5 A N 1.716 124.553 122.820 0.027 0.000 2.589 5 A HA 0.720 5.041 4.320 0.002 0.000 0.296 5 A C -1.530 176.050 177.584 -0.007 0.000 1.062 5 A CA -0.724 51.317 52.037 0.007 0.000 0.686 5 A CB 1.189 20.189 19.000 -0.001 0.000 1.282 5 A HN 1.066 nan 8.150 nan 0.000 0.404 6 L N 0.779 121.980 121.223 -0.037 0.000 2.506 6 L HA 0.929 5.270 4.340 0.002 0.000 0.257 6 L C -2.035 174.797 176.870 -0.063 0.000 0.964 6 L CA -0.571 54.208 54.840 -0.101 0.000 0.836 6 L CB 2.009 43.946 42.059 -0.204 0.000 1.384 6 L HN 1.142 nan 8.230 nan 0.000 0.410 7 L N 4.173 125.376 121.223 -0.033 0.000 2.381 7 L HA 0.925 5.266 4.340 0.002 0.000 0.274 7 L C -1.606 175.331 176.870 0.111 0.000 0.988 7 L CA -0.314 54.545 54.840 0.032 0.000 0.824 7 L CB 2.035 44.101 42.059 0.011 0.000 1.263 7 L HN 0.541 nan 8.230 nan 0.000 0.410 8 V N 5.523 125.474 119.914 0.061 0.000 2.680 8 V HA 0.528 4.649 4.120 0.002 0.000 0.309 8 V C 0.029 176.169 176.094 0.078 0.000 1.052 8 V CA -0.596 61.743 62.300 0.065 0.000 0.908 8 V CB 1.848 33.676 31.823 0.008 0.000 1.001 8 V HN 0.730 nan 8.190 nan 0.000 0.431 9 L N 1.759 123.041 121.223 0.098 0.000 2.358 9 L HA 0.497 4.838 4.340 0.002 0.000 0.268 9 L C 1.552 178.453 176.870 0.052 0.000 1.032 9 L CA -0.484 54.406 54.840 0.082 0.000 0.805 9 L CB 0.985 43.119 42.059 0.125 0.000 1.253 9 L HN 0.663 nan 8.230 nan 0.000 0.452 10 E N 0.843 121.074 120.200 0.051 0.000 2.086 10 E HA -0.300 4.051 4.350 0.002 0.000 0.205 10 E C 1.181 177.807 176.600 0.042 0.000 1.027 10 E CA 2.119 58.550 56.400 0.052 0.000 0.830 10 E CB -0.094 29.642 29.700 0.060 0.000 0.751 10 E HN 0.832 nan 8.360 nan 0.000 0.456 11 D N -0.776 119.650 120.400 0.042 0.000 2.403 11 D HA -0.084 4.557 4.640 0.002 0.000 0.227 11 D C 1.231 177.541 176.300 0.016 0.000 0.995 11 D CA 1.088 55.106 54.000 0.030 0.000 0.928 11 D CB -0.236 40.583 40.800 0.031 0.000 0.887 11 D HN 0.350 nan 8.370 nan 0.000 0.529 12 G N -0.974 107.835 108.800 0.016 0.000 2.157 12 G HA2 -0.257 3.704 3.960 0.002 0.000 0.248 12 G HA3 -0.257 3.704 3.960 0.002 0.000 0.248 12 G C 0.265 175.148 174.900 -0.029 0.000 0.979 12 G CA 0.316 45.416 45.100 -0.001 0.000 0.650 12 G HN 0.480 nan 8.290 nan 0.000 0.529 13 T N 1.973 116.506 114.554 -0.035 0.000 2.779 13 T HA 0.481 4.832 4.350 0.002 0.000 0.296 13 T C 0.428 175.000 174.700 -0.212 0.000 0.938 13 T CA 0.225 62.246 62.100 -0.131 0.000 1.119 13 T CB 1.019 69.826 68.868 -0.102 0.000 0.891 13 T HN 0.523 nan 8.240 nan 0.000 0.526 14 Q N 2.149 121.753 119.800 -0.325 0.000 2.235 14 Q HA 0.570 4.911 4.340 0.002 0.000 0.256 14 Q C -1.140 174.472 176.000 -0.647 0.000 0.951 14 Q CA -0.688 54.919 55.803 -0.327 0.000 0.890 14 Q CB 1.567 30.213 28.738 -0.153 0.000 1.279 14 Q HN 0.569 nan 8.270 nan 0.000 0.444 15 F N 1.260 121.087 119.950 -0.204 0.000 2.500 15 F HA 0.268 4.796 4.527 0.001 0.000 0.349 15 F C -0.040 175.575 175.800 -0.308 0.000 1.127 15 F CA -0.763 57.141 58.000 -0.160 0.000 0.998 15 F CB 1.055 39.990 39.000 -0.108 0.000 1.237 15 F HN 0.422 nan 8.300 nan 0.000 0.439 16 H N 2.117 121.237 119.070 0.083 0.000 2.580 16 H HA 0.634 5.191 4.556 0.002 0.000 0.322 16 H C 0.352 175.713 175.328 0.056 0.000 1.082 16 H CA -0.058 56.019 56.048 0.048 0.000 1.383 16 H CB 1.585 31.351 29.762 0.007 0.000 1.450 16 H HN 0.860 nan 8.280 nan 0.000 0.505 17 G N 1.903 110.761 108.800 0.097 0.000 2.947 17 G HA2 0.395 4.356 3.960 0.002 0.000 0.293 17 G HA3 0.395 4.356 3.960 0.002 0.000 0.293 17 G C -1.103 173.821 174.900 0.040 0.000 1.243 17 G CA -0.862 44.273 45.100 0.059 0.000 0.802 17 G HN 0.516 nan 8.290 nan 0.000 0.560 18 R N -0.429 120.081 120.500 0.017 0.000 2.562 18 R HA 0.677 5.018 4.340 0.002 0.000 0.298 18 R C -0.358 175.942 176.300 0.001 0.000 0.961 18 R CA -0.490 55.616 56.100 0.010 0.000 0.881 18 R CB 1.724 32.027 30.300 0.005 0.000 1.159 18 R HN 0.735 nan 8.270 nan 0.000 0.450 19 A N 4.920 127.742 122.820 0.004 0.000 2.362 19 A HA 0.300 4.621 4.320 0.002 0.000 0.276 19 A C 0.793 178.378 177.584 0.001 0.000 1.153 19 A CA -0.551 51.486 52.037 0.001 0.000 0.813 19 A CB -0.215 18.788 19.000 0.005 0.000 1.081 19 A HN 0.889 nan 8.150 nan 0.000 0.507 20 I N 0.460 121.029 120.570 -0.002 0.000 4.227 20 I HA 0.419 4.590 4.170 0.002 0.000 0.334 20 I C 0.874 177.000 176.117 0.015 0.000 1.341 20 I CA 0.223 61.525 61.300 0.003 0.000 1.123 20 I CB 0.259 38.254 38.000 -0.009 0.000 1.097 20 I HN 0.518 nan 8.210 nan 0.000 0.399 21 G N 1.159 109.967 108.800 0.013 0.000 3.099 21 G HA2 0.745 4.706 3.960 0.002 0.000 0.151 21 G HA3 0.745 4.706 3.960 0.002 0.000 0.151 21 G C -0.466 174.445 174.900 0.017 0.000 1.265 21 G CA -0.200 44.914 45.100 0.023 0.000 0.981 21 G HN 0.312 nan 8.290 nan 0.000 0.601 22 A N -0.549 122.280 122.820 0.015 0.000 2.371 22 A HA 0.583 4.904 4.320 0.002 0.000 0.257 22 A C 0.540 178.128 177.584 0.006 0.000 1.089 22 A CA -0.020 52.023 52.037 0.009 0.000 0.794 22 A CB -0.104 18.899 19.000 0.006 0.000 1.029 22 A HN 0.516 nan 8.150 nan 0.000 0.488 23 T N 1.248 115.805 114.554 0.005 0.000 2.901 23 T HA 0.569 4.920 4.350 0.002 0.000 0.301 23 T C 0.735 175.438 174.700 0.005 0.000 1.012 23 T CA 0.898 63.001 62.100 0.005 0.000 1.135 23 T CB 0.811 69.682 68.868 0.005 0.000 0.936 23 T HN 1.872 nan 8.240 nan 0.000 0.539 24 G N 1.494 110.297 108.800 0.005 0.000 2.302 24 G HA2 0.370 4.331 3.960 0.002 0.000 0.276 24 G HA3 0.370 4.331 3.960 0.002 0.000 0.276 24 G C -0.841 174.062 174.900 0.005 0.000 1.316 24 G CA -0.275 44.829 45.100 0.006 0.000 0.988 24 G HN 1.208 nan 8.290 nan 0.000 0.479 25 S N -0.916 114.789 115.700 0.007 0.000 2.569 25 S HA 0.987 5.458 4.470 0.002 0.000 0.280 25 S C -0.254 174.350 174.600 0.006 0.000 1.111 25 S CA 0.642 58.845 58.200 0.005 0.000 0.887 25 S CB 1.826 65.032 63.200 0.010 0.000 1.095 25 S HN 2.492 nan 8.310 nan 0.000 0.476 26 A N 1.603 124.421 122.820 -0.003 0.000 2.413 26 A HA 0.903 5.224 4.320 0.002 0.000 0.307 26 A C -1.166 176.404 177.584 -0.022 0.000 1.087 26 A CA -0.819 51.214 52.037 -0.008 0.000 0.750 26 A CB 1.776 20.764 19.000 -0.019 0.000 1.296 26 A HN 1.246 nan 8.150 nan 0.000 0.423 27 V N 0.482 120.381 119.914 -0.024 0.000 2.808 27 V HA 0.865 4.986 4.120 0.002 0.000 0.308 27 V C 0.408 176.370 176.094 -0.220 0.000 1.099 27 V CA 0.496 62.752 62.300 -0.074 0.000 0.920 27 V CB 1.755 33.600 31.823 0.036 0.000 1.014 27 V HN 1.945 nan 8.190 nan 0.000 0.425 28 G N 2.950 111.414 108.800 -0.560 0.000 2.325 28 G HA2 0.378 4.339 3.960 0.002 0.000 0.295 28 G HA3 0.378 4.339 3.960 0.002 0.000 0.295 28 G C -1.461 172.905 174.900 -0.891 0.000 1.274 28 G CA -0.585 43.878 45.100 -1.062 0.000 0.857 28 G HN 0.729 nan 8.290 nan 0.000 0.499 29 E N -0.337 119.497 120.200 -0.611 0.000 2.338 29 E HA 0.465 4.816 4.350 0.002 0.000 0.272 29 E C -0.287 176.216 176.600 -0.162 0.000 1.029 29 E CA -0.465 55.776 56.400 -0.265 0.000 0.872 29 E CB 1.192 30.865 29.700 -0.044 0.000 1.015 29 E HN 0.291 nan 8.360 nan 0.000 0.417 30 V N 5.755 125.598 119.914 -0.118 0.000 2.432 30 V HA 0.288 4.409 4.120 0.002 0.000 0.275 30 V C 0.348 176.398 176.094 -0.073 0.000 1.043 30 V CA -0.376 61.865 62.300 -0.098 0.000 0.925 30 V CB 0.771 32.542 31.823 -0.086 0.000 0.985 30 V HN 0.565 nan 8.190 nan 0.000 0.466 31 V N 2.907 122.751 119.914 -0.117 0.000 3.158 31 V HA 0.875 4.996 4.120 0.002 0.000 0.311 31 V C -0.986 175.040 176.094 -0.114 0.000 1.181 31 V CA -1.014 61.176 62.300 -0.184 0.000 1.054 31 V CB 2.225 33.787 31.823 -0.434 0.000 1.085 31 V HN 0.803 nan 8.190 nan 0.000 0.446 32 F N 0.978 120.843 119.950 -0.142 0.000 2.556 32 F HA 0.831 5.360 4.527 0.002 0.000 0.314 32 F C -1.055 174.755 175.800 0.017 0.000 1.106 32 F CA -1.010 56.932 58.000 -0.096 0.000 0.911 32 F CB 1.737 40.668 39.000 -0.115 0.000 1.190 32 F HN 0.746 nan 8.300 nan 0.000 0.448 33 N N 1.641 120.472 118.700 0.217 0.000 2.249 33 N HA 0.240 4.981 4.740 0.002 0.000 0.296 33 N C 0.014 175.685 175.510 0.269 0.000 1.051 33 N CA -0.116 53.069 53.050 0.225 0.000 0.815 33 N CB 2.306 40.867 38.487 0.123 0.000 1.487 33 N HN 0.906 nan 8.380 nan 0.000 0.475 34 T N -0.900 113.828 114.554 0.291 0.000 3.144 34 T HA 0.167 4.518 4.350 0.002 0.000 0.249 34 T C 0.250 175.061 174.700 0.184 0.000 1.089 34 T CA -0.163 62.082 62.100 0.242 0.000 0.989 34 T CB -0.334 68.691 68.868 0.262 0.000 0.992 34 T HN 0.271 nan 8.240 nan 0.000 0.540 35 S N 2.131 117.931 115.700 0.168 0.000 2.498 35 S HA 0.260 4.731 4.470 0.002 0.000 0.281 35 S C 1.104 175.776 174.600 0.120 0.000 1.265 35 S CA -0.350 57.928 58.200 0.129 0.000 1.071 35 S CB 0.326 63.597 63.200 0.119 0.000 0.894 35 S HN 0.472 nan 8.310 nan 0.000 0.491 36 M N 2.228 121.858 119.600 0.050 0.000 2.558 36 M HA 0.031 4.512 4.480 0.002 0.000 0.255 36 M C 0.901 177.168 176.300 -0.055 0.000 1.113 36 M CA 0.322 55.580 55.300 -0.070 0.000 1.097 36 M CB -0.325 32.074 32.600 -0.336 0.000 1.426 36 M HN 0.671 nan 8.290 nan 0.000 0.488 37 T N -3.484 111.083 114.554 0.021 0.000 2.883 37 T HA 0.688 5.039 4.350 0.002 0.000 0.296 37 T C 0.575 175.295 174.700 0.034 0.000 1.117 37 T CA -0.168 61.955 62.100 0.039 0.000 1.006 37 T CB 1.974 70.830 68.868 -0.019 0.000 1.191 37 T HN 0.311 nan 8.240 nan 0.000 0.508 38 G N 0.722 109.491 108.800 -0.052 0.000 2.142 38 G HA2 -0.298 3.663 3.960 0.002 0.000 0.225 38 G HA3 -0.298 3.663 3.960 0.002 0.000 0.225 38 G C 0.361 175.197 174.900 -0.107 0.000 1.015 38 G CA 0.742 45.769 45.100 -0.122 0.000 0.716 38 G HN 1.389 nan 8.290 nan 0.000 0.508 39 Y N -1.420 118.860 120.300 -0.034 0.000 2.128 39 Y HA -0.132 4.419 4.550 0.002 0.000 0.284 39 Y C 2.531 178.390 175.900 -0.068 0.000 1.154 39 Y CA 2.020 60.095 58.100 -0.043 0.000 1.149 39 Y CB -0.674 37.766 38.460 -0.034 0.000 0.976 39 Y HN 0.440 nan 8.280 nan 0.000 0.505 40 Q N 0.806 120.314 119.800 -0.487 0.000 2.050 40 Q HA -0.245 4.096 4.340 0.002 0.000 0.202 40 Q C 1.763 177.675 176.000 -0.147 0.000 0.980 40 Q CA 2.238 57.852 55.803 -0.316 0.000 0.840 40 Q CB -0.103 28.332 28.738 -0.506 0.000 0.898 40 Q HN 0.667 nan 8.270 nan 0.000 0.424 41 E N 0.305 120.414 120.200 -0.152 0.000 2.204 41 E HA -0.141 4.210 4.350 0.002 0.000 0.195 41 E C 1.731 178.358 176.600 0.045 0.000 0.990 41 E CA 1.090 57.463 56.400 -0.046 0.000 0.821 41 E CB -0.012 29.656 29.700 -0.053 0.000 0.750 41 E HN 0.431 nan 8.360 nan 0.000 0.477 42 I N -0.031 120.568 120.570 0.047 0.000 2.277 42 I HA -0.204 3.967 4.170 0.002 0.000 0.243 42 I C 1.899 178.091 176.117 0.125 0.000 1.094 42 I CA 0.670 62.039 61.300 0.115 0.000 1.393 42 I CB 0.008 38.025 38.000 0.028 0.000 1.078 42 I HN 0.090 nan 8.210 nan 0.000 0.417 43 L N 0.105 121.365 121.223 0.062 0.000 2.079 43 L HA -0.219 4.122 4.340 0.002 0.000 0.210 43 L C 2.225 179.197 176.870 0.170 0.000 1.081 43 L CA 1.935 56.825 54.840 0.082 0.000 0.752 43 L CB -0.978 41.132 42.059 0.086 0.000 0.896 43 L HN 0.420 nan 8.230 nan 0.000 0.433 44 T N -4.360 110.299 114.554 0.176 0.000 3.235 44 T HA 0.030 4.381 4.350 0.002 0.000 0.251 44 T C 0.238 175.122 174.700 0.307 0.000 1.060 44 T CA -0.440 61.805 62.100 0.241 0.000 0.949 44 T CB -0.373 68.595 68.868 0.168 0.000 1.020 44 T HN 0.043 nan 8.240 nan 0.000 0.564 45 D N 2.053 122.633 120.400 0.300 0.000 2.280 45 D HA 0.294 4.935 4.640 0.002 0.000 0.243 45 D C -1.610 174.751 176.300 0.102 0.000 1.129 45 D CA -2.734 51.388 54.000 0.204 0.000 0.848 45 D CB 1.935 42.870 40.800 0.225 0.000 1.107 45 D HN -0.066 nan 8.370 nan 0.000 0.471 46 P HA -0.135 nan 4.420 nan 0.000 0.218 46 P C 1.064 178.274 177.300 -0.149 0.000 1.146 46 P CA 0.899 63.663 63.100 -0.560 0.000 0.813 46 P CB 0.175 31.570 31.700 -0.508 0.000 0.778 47 S N -1.960 113.670 115.700 -0.117 0.000 2.465 47 S HA -0.156 4.314 4.470 0.002 0.000 0.241 47 S C 1.222 175.684 174.600 -0.230 0.000 1.000 47 S CA 1.006 59.103 58.200 -0.171 0.000 0.964 47 S CB -1.007 62.058 63.200 -0.224 0.000 0.763 47 S HN 0.242 nan 8.310 nan 0.000 0.512 48 Y N 1.562 121.923 120.300 0.102 0.000 2.466 48 Y HA 0.333 4.884 4.550 0.002 0.000 0.272 48 Y C 1.354 177.326 175.900 0.121 0.000 1.169 48 Y CA -0.913 57.246 58.100 0.099 0.000 1.285 48 Y CB -0.455 38.054 38.460 0.082 0.000 1.078 48 Y HN 0.050 nan 8.280 nan 0.000 0.523 49 S N 1.533 117.384 115.700 0.252 0.000 2.593 49 S HA -0.038 4.433 4.470 0.002 0.000 0.300 49 S C 0.680 175.405 174.600 0.208 0.000 1.267 49 S CA -0.014 58.333 58.200 0.245 0.000 1.065 49 S CB 0.025 63.359 63.200 0.222 0.000 0.807 49 S HN 0.499 nan 8.310 nan 0.000 0.499 50 R N 1.095 121.709 120.500 0.189 0.000 3.878 50 R HA -0.151 4.190 4.340 0.002 0.000 0.330 50 R C -0.583 175.772 176.300 0.092 0.000 1.186 50 R CA 1.019 57.226 56.100 0.178 0.000 0.885 50 R CB -2.618 27.855 30.300 0.288 0.000 1.377 50 R HN 0.818 nan 8.270 nan 0.000 0.523 51 Q N -0.138 119.720 119.800 0.097 0.000 2.340 51 Q HA 0.600 4.941 4.340 0.002 0.000 0.268 51 Q C -0.155 175.836 176.000 -0.015 0.000 1.031 51 Q CA -0.821 55.008 55.803 0.043 0.000 0.804 51 Q CB 2.163 30.992 28.738 0.153 0.000 1.286 51 Q HN 0.127 nan 8.270 nan 0.000 0.448 52 I N 2.503 123.018 120.570 -0.091 0.000 2.342 52 I HA 0.186 4.357 4.170 0.002 0.000 0.291 52 I C -0.424 175.608 176.117 -0.142 0.000 1.010 52 I CA -0.651 60.584 61.300 -0.109 0.000 1.308 52 I CB 1.151 39.074 38.000 -0.129 0.000 1.400 52 I HN 0.250 nan 8.210 nan 0.000 0.488 53 V N 5.613 125.425 119.914 -0.169 0.000 2.383 53 V HA 0.267 4.388 4.120 0.002 0.000 0.275 53 V C 0.251 176.242 176.094 -0.171 0.000 1.036 53 V CA -0.392 61.770 62.300 -0.231 0.000 0.889 53 V CB 1.160 32.747 31.823 -0.392 0.000 0.985 53 V HN 0.700 nan 8.190 nan 0.000 0.459 54 T N 6.942 121.410 114.554 -0.143 0.000 2.758 54 T HA 0.629 4.980 4.350 0.002 0.000 0.285 54 T C -0.320 174.349 174.700 -0.051 0.000 0.981 54 T CA -0.275 61.759 62.100 -0.109 0.000 0.965 54 T CB 0.807 69.616 68.868 -0.097 0.000 0.927 54 T HN 0.353 nan 8.240 nan 0.000 0.448 55 L N 3.120 124.306 121.223 -0.061 0.000 2.307 55 L HA 0.346 4.687 4.340 0.002 0.000 0.284 55 L C 2.022 178.883 176.870 -0.015 0.000 1.023 55 L CA -0.743 54.094 54.840 -0.007 0.000 0.810 55 L CB 1.668 43.726 42.059 -0.000 0.000 1.231 55 L HN 0.819 nan 8.230 nan 0.000 0.423 56 T N -0.288 114.291 114.554 0.042 0.000 2.777 56 T HA -0.211 4.140 4.350 0.002 0.000 0.266 56 T C 0.724 175.430 174.700 0.011 0.000 1.040 56 T CA 0.738 62.840 62.100 0.004 0.000 1.141 56 T CB -0.319 68.568 68.868 0.031 0.000 0.868 56 T HN 0.331 nan 8.240 nan 0.000 0.444 57 Y N 5.557 125.846 120.300 -0.020 0.000 2.677 57 Y HA 0.212 4.763 4.550 0.001 0.000 0.335 57 Y C -1.478 174.379 175.900 -0.072 0.000 1.162 57 Y CA -3.077 55.009 58.100 -0.022 0.000 1.483 57 Y CB 0.655 39.129 38.460 0.023 0.000 1.209 57 Y HN 0.040 nan 8.280 nan 0.000 0.528 58 P HA -0.224 nan 4.420 nan 0.000 0.216 58 P C -0.261 176.599 177.300 -0.732 0.000 1.154 58 P CA 1.685 64.352 63.100 -0.721 0.000 0.865 58 P CB 0.061 31.314 31.700 -0.744 0.000 0.789 59 H N 0.182 118.813 119.070 -0.732 0.000 2.705 59 H HA 0.269 4.826 4.556 0.001 0.000 0.291 59 H C 0.268 175.519 175.328 -0.128 0.000 1.085 59 H CA -0.269 55.601 56.048 -0.297 0.000 1.357 59 H CB 0.450 30.146 29.762 -0.109 0.000 1.419 59 H HN 0.069 nan 8.280 nan 0.000 0.462 60 I N 1.431 121.933 120.570 -0.113 0.000 2.389 60 I HA 0.227 4.398 4.170 0.002 0.000 0.288 60 I C 1.100 176.922 176.117 -0.491 0.000 0.999 60 I CA -0.163 60.939 61.300 -0.331 0.000 1.129 60 I CB 1.606 39.426 38.000 -0.300 0.000 1.288 60 I HN 0.891 nan 8.210 nan 0.000 0.444 61 G N 5.047 113.282 108.800 -0.942 0.000 2.154 61 G HA2 -0.232 3.729 3.960 0.002 0.000 0.186 61 G HA3 -0.232 3.729 3.960 0.002 0.000 0.186 61 G C 0.697 175.526 174.900 -0.119 0.000 1.000 61 G CA -0.236 44.466 45.100 -0.663 0.000 0.664 61 G HN 0.533 nan 8.290 nan 0.000 0.513 62 N N 0.230 118.923 118.700 -0.013 0.000 2.192 62 N HA -0.109 4.632 4.740 0.002 0.000 0.188 62 N C 2.225 177.799 175.510 0.106 0.000 1.013 62 N CA 2.102 55.192 53.050 0.068 0.000 0.863 62 N CB -0.214 38.325 38.487 0.086 0.000 0.990 62 N HN 1.127 nan 8.380 nan 0.000 0.430 63 V N -3.527 116.511 119.914 0.207 0.000 3.271 63 V HA 0.545 4.666 4.120 0.002 0.000 0.327 63 V C 1.202 177.353 176.094 0.096 0.000 1.389 63 V CA -0.069 62.302 62.300 0.119 0.000 1.156 63 V CB -0.380 31.470 31.823 0.046 0.000 1.103 63 V HN 0.293 nan 8.190 nan 0.000 0.453 64 G N 1.789 110.684 108.800 0.158 0.000 2.582 64 G HA2 -0.176 3.784 3.960 0.002 0.000 0.288 64 G HA3 -0.176 3.784 3.960 0.002 0.000 0.288 64 G C 0.165 175.081 174.900 0.026 0.000 1.247 64 G CA 1.080 46.235 45.100 0.091 0.000 0.972 64 G HN 1.777 nan 8.290 nan 0.000 0.557 65 T N -2.308 112.194 114.554 -0.087 0.000 2.843 65 T HA 0.699 5.050 4.350 0.002 0.000 0.302 65 T C -0.667 173.942 174.700 -0.152 0.000 1.232 65 T CA 0.122 62.079 62.100 -0.240 0.000 1.009 65 T CB 2.151 70.696 68.868 -0.538 0.000 1.254 65 T HN 2.323 nan 8.240 nan 0.000 0.504 66 N N -1.252 117.346 118.700 -0.170 0.000 2.745 66 N HA 0.361 5.102 4.740 0.002 0.000 0.256 66 N C -0.579 174.903 175.510 -0.046 0.000 1.268 66 N CA -0.793 52.211 53.050 -0.077 0.000 0.887 66 N CB 0.892 39.323 38.487 -0.093 0.000 1.575 66 N HN 0.328 nan 8.380 nan 0.000 0.496 67 D N 0.468 120.884 120.400 0.028 0.000 2.178 67 D HA -0.073 4.568 4.640 0.002 0.000 0.201 67 D C 1.762 178.087 176.300 0.041 0.000 0.980 67 D CA 1.804 55.843 54.000 0.066 0.000 0.842 67 D CB -0.431 40.425 40.800 0.093 0.000 0.948 67 D HN 0.691 nan 8.370 nan 0.000 0.472 68 A N 0.529 123.355 122.820 0.010 0.000 2.121 68 A HA -0.111 4.210 4.320 0.002 0.000 0.218 68 A C 1.051 178.572 177.584 -0.105 0.000 1.154 68 A CA 0.982 53.016 52.037 -0.005 0.000 0.679 68 A CB -0.000 19.014 19.000 0.023 0.000 0.795 68 A HN -0.026 nan 8.150 nan 0.000 0.458 69 D N 0.615 120.929 120.400 -0.143 0.000 2.395 69 D HA 0.128 4.769 4.640 0.002 0.000 0.226 69 D C -0.283 175.956 176.300 -0.102 0.000 1.146 69 D CA 0.150 54.038 54.000 -0.185 0.000 0.830 69 D CB 0.115 40.743 40.800 -0.286 0.000 0.958 69 D HN 0.549 nan 8.370 nan 0.000 0.501 70 E N 0.787 120.977 120.200 -0.016 0.000 2.134 70 E HA 0.132 4.483 4.350 0.002 0.000 0.278 70 E C 0.571 177.219 176.600 0.081 0.000 0.959 70 E CA -0.295 56.136 56.400 0.053 0.000 0.783 70 E CB 1.602 31.369 29.700 0.111 0.000 1.095 70 E HN -0.070 nan 8.360 nan 0.000 0.399 71 E N 1.124 121.378 120.200 0.090 0.000 2.479 71 E HA 0.027 4.378 4.350 0.002 0.000 0.193 71 E C 0.098 176.770 176.600 0.121 0.000 1.049 71 E CA 0.182 56.639 56.400 0.095 0.000 0.870 71 E CB 0.448 30.198 29.700 0.084 0.000 0.944 71 E HN 0.505 nan 8.360 nan 0.000 0.492 72 S N -1.985 113.815 115.700 0.167 0.000 2.636 72 S HA 0.147 4.618 4.470 0.002 0.000 0.266 72 S C 0.850 175.582 174.600 0.220 0.000 1.147 72 S CA -0.044 58.280 58.200 0.206 0.000 0.815 72 S CB 0.950 64.306 63.200 0.261 0.000 1.119 72 S HN -0.073 nan 8.310 nan 0.000 0.470 73 S N 0.204 116.039 115.700 0.224 0.000 2.423 73 S HA 0.044 4.515 4.470 0.002 0.000 0.231 73 S C 0.705 175.412 174.600 0.177 0.000 1.014 73 S CA 1.010 59.320 58.200 0.182 0.000 0.965 73 S CB -0.930 62.360 63.200 0.150 0.000 0.785 73 S HN 1.020 nan 8.310 nan 0.000 0.495 74 Q N -0.785 119.116 119.800 0.169 0.000 2.615 74 Q HA 0.682 5.023 4.340 0.002 0.000 0.298 74 Q C -1.571 174.418 176.000 -0.018 0.000 1.023 74 Q CA -1.219 54.627 55.803 0.073 0.000 0.768 74 Q CB 1.650 30.354 28.738 -0.057 0.000 1.500 74 Q HN -0.045 nan 8.270 nan 0.000 0.441 75 V N 2.565 122.438 119.914 -0.068 0.000 2.387 75 V HA 0.038 4.159 4.120 0.002 0.000 0.260 75 V C 0.675 176.686 176.094 -0.138 0.000 1.054 75 V CA -0.039 62.230 62.300 -0.052 0.000 0.967 75 V CB -0.111 31.668 31.823 -0.073 0.000 1.036 75 V HN 0.747 nan 8.190 nan 0.000 0.481 76 H N 3.108 122.251 119.070 0.122 0.000 2.482 76 H HA 0.207 4.763 4.556 0.002 0.000 0.286 76 H C 1.437 176.848 175.328 0.138 0.000 1.017 76 H CA 0.760 56.889 56.048 0.136 0.000 1.322 76 H CB 0.476 30.332 29.762 0.158 0.000 1.426 76 H HN 0.677 nan 8.280 nan 0.000 0.546 77 A N 1.380 124.329 122.820 0.215 0.000 2.511 77 A HA -0.025 4.296 4.320 0.002 0.000 0.242 77 A C 1.527 179.156 177.584 0.076 0.000 1.069 77 A CA -0.125 51.996 52.037 0.140 0.000 0.763 77 A CB 0.606 19.624 19.000 0.029 0.000 1.001 77 A HN 0.244 nan 8.150 nan 0.000 0.498 78 Q N 1.325 121.161 119.800 0.059 0.000 2.084 78 Q HA 0.140 4.481 4.340 0.002 0.000 0.202 78 Q C 0.831 176.831 176.000 -0.001 0.000 0.978 78 Q CA 2.090 57.910 55.803 0.028 0.000 0.844 78 Q CB -0.122 28.618 28.738 0.003 0.000 0.898 78 Q HN 1.064 nan 8.270 nan 0.000 0.426 79 G N -1.500 107.284 108.800 -0.027 0.000 2.649 79 G HA2 0.512 4.473 3.960 0.002 0.000 0.290 79 G HA3 0.512 4.473 3.960 0.002 0.000 0.290 79 G C -2.204 172.661 174.900 -0.058 0.000 1.426 79 G CA -0.543 44.535 45.100 -0.037 0.000 0.794 79 G HN 0.153 nan 8.290 nan 0.000 0.483 80 L N 0.320 121.508 121.223 -0.057 0.000 2.409 80 L HA 0.789 5.130 4.340 0.002 0.000 0.272 80 L C -1.103 175.713 176.870 -0.091 0.000 0.980 80 L CA -0.686 54.110 54.840 -0.074 0.000 0.826 80 L CB 2.264 44.295 42.059 -0.046 0.000 1.268 80 L HN 0.404 nan 8.230 nan 0.000 0.407 81 V N 6.560 126.402 119.914 -0.119 0.000 2.409 81 V HA 0.614 4.735 4.120 0.002 0.000 0.291 81 V C 0.006 176.014 176.094 -0.143 0.000 1.020 81 V CA -0.405 61.808 62.300 -0.145 0.000 0.848 81 V CB 1.169 32.873 31.823 -0.198 0.000 0.990 81 V HN 0.782 nan 8.190 nan 0.000 0.430 82 I N 1.691 122.179 120.570 -0.137 0.000 3.095 82 I HA 0.705 4.875 4.170 0.002 0.000 0.310 82 I C 0.664 176.690 176.117 -0.152 0.000 1.196 82 I CA -1.052 60.160 61.300 -0.146 0.000 0.985 82 I CB 2.570 40.483 38.000 -0.144 0.000 1.250 82 I HN 0.413 nan 8.210 nan 0.000 0.446 83 R N 1.870 122.257 120.500 -0.188 0.000 2.062 83 R HA 0.197 4.538 4.340 0.002 0.000 0.226 83 R C -0.386 175.799 176.300 -0.192 0.000 1.125 83 R CA 1.709 57.690 56.100 -0.197 0.000 0.966 83 R CB -0.103 30.041 30.300 -0.260 0.000 0.861 83 R HN 0.899 nan 8.270 nan 0.000 0.433 84 D N -1.342 118.921 120.400 -0.228 0.000 2.859 84 D HA 0.273 4.914 4.640 0.002 0.000 0.223 84 D C -1.996 174.247 176.300 -0.095 0.000 1.218 84 D CA -0.646 53.255 54.000 -0.164 0.000 0.850 84 D CB 1.343 42.000 40.800 -0.237 0.000 1.656 84 D HN 0.035 nan 8.370 nan 0.000 0.484 85 L N 4.502 125.697 121.223 -0.046 0.000 2.287 85 L HA 0.669 5.010 4.340 0.002 0.000 0.287 85 L C -2.395 174.481 176.870 0.009 0.000 1.022 85 L CA -1.550 53.268 54.840 -0.037 0.000 0.814 85 L CB 1.214 43.248 42.059 -0.041 0.000 1.217 85 L HN 0.263 nan 8.230 nan 0.000 0.420 86 P HA 0.031 nan 4.420 nan 0.000 0.272 86 P C 0.629 177.931 177.300 0.004 0.000 1.223 86 P CA -0.455 62.656 63.100 0.019 0.000 0.784 86 P CB 0.863 32.553 31.700 -0.015 0.000 0.923 87 L N 1.695 122.920 121.223 0.003 0.000 2.042 87 L HA -0.040 4.301 4.340 0.002 0.000 0.210 87 L C 1.387 178.261 176.870 0.006 0.000 1.076 87 L CA 1.668 56.511 54.840 0.005 0.000 0.749 87 L CB -1.048 41.014 42.059 0.003 0.000 0.893 87 L HN 0.523 nan 8.230 nan 0.000 0.432 88 I N -4.988 115.583 120.570 0.002 0.000 3.174 88 I HA 0.735 4.906 4.170 0.002 0.000 0.313 88 I C -0.590 175.534 176.117 0.011 0.000 1.155 88 I CA -1.144 60.162 61.300 0.010 0.000 0.977 88 I CB 2.012 40.020 38.000 0.013 0.000 1.248 88 I HN -0.218 nan 8.210 nan 0.000 0.453 89 A N 1.864 124.698 122.820 0.023 0.000 2.312 89 A HA 0.752 5.073 4.320 0.002 0.000 0.326 89 A C -0.290 177.315 177.584 0.036 0.000 1.172 89 A CA -0.488 51.569 52.037 0.034 0.000 0.821 89 A CB 1.177 20.203 19.000 0.043 0.000 1.166 89 A HN 0.720 nan 8.150 nan 0.000 0.493 90 S N 2.438 118.163 115.700 0.042 0.000 2.383 90 S HA 0.471 4.942 4.470 0.002 0.000 0.196 90 S C -1.267 173.373 174.600 0.067 0.000 1.364 90 S CA -0.650 57.580 58.200 0.051 0.000 1.212 90 S CB -0.294 62.931 63.200 0.041 0.000 1.171 90 S HN 0.813 nan 8.310 nan 0.000 0.456 91 N N 2.704 121.445 118.700 0.068 0.000 2.521 91 N HA 0.149 4.890 4.740 0.002 0.000 0.269 91 N C 0.347 175.881 175.510 0.040 0.000 1.079 91 N CA -0.566 52.525 53.050 0.067 0.000 0.980 91 N CB 0.903 39.383 38.487 -0.012 0.000 1.667 91 N HN 0.461 nan 8.380 nan 0.000 0.498 92 F N 3.090 123.065 119.950 0.042 0.000 2.408 92 F HA 0.119 4.647 4.527 0.001 0.000 0.300 92 F C 1.519 177.353 175.800 0.056 0.000 1.090 92 F CA 0.701 58.730 58.000 0.047 0.000 1.427 92 F CB 0.068 39.098 39.000 0.049 0.000 1.070 92 F HN 0.323 nan 8.300 nan 0.000 0.549 93 R N 0.575 120.570 120.500 -0.841 0.000 2.246 93 R HA 0.002 4.343 4.340 0.002 0.000 0.199 93 R C 0.411 176.566 176.300 -0.242 0.000 0.984 93 R CA 0.305 56.050 56.100 -0.592 0.000 1.015 93 R CB -0.595 29.317 30.300 -0.647 0.000 0.930 93 R HN 0.292 nan 8.270 nan 0.000 0.475 94 N N 1.273 119.867 118.700 -0.176 0.000 2.458 94 N HA -0.080 4.661 4.740 0.002 0.000 0.258 94 N C 0.595 176.087 175.510 -0.028 0.000 1.219 94 N CA 0.744 53.745 53.050 -0.081 0.000 0.902 94 N CB 0.966 39.431 38.487 -0.036 0.000 1.076 94 N HN 0.064 nan 8.380 nan 0.000 0.455 95 T N -0.182 114.368 114.554 -0.008 0.000 2.975 95 T HA 0.238 4.589 4.350 0.002 0.000 0.261 95 T C 0.027 174.763 174.700 0.060 0.000 0.984 95 T CA -0.425 61.693 62.100 0.031 0.000 0.911 95 T CB -0.126 68.766 68.868 0.040 0.000 1.127 95 T HN 0.625 nan 8.240 nan 0.000 0.514 96 E N 2.079 122.317 120.200 0.062 0.000 2.647 96 E HA 0.143 4.494 4.350 0.002 0.000 0.320 96 E C -1.605 175.051 176.600 0.093 0.000 0.951 96 E CA -0.667 55.795 56.400 0.102 0.000 0.809 96 E CB 1.357 31.165 29.700 0.180 0.000 1.295 96 E HN 0.420 nan 8.360 nan 0.000 0.407 97 D N 3.779 124.232 120.400 0.087 0.000 2.406 97 D HA -0.099 4.542 4.640 0.002 0.000 0.234 97 D C 1.064 177.431 176.300 0.112 0.000 1.196 97 D CA -0.297 53.749 54.000 0.077 0.000 0.881 97 D CB 1.233 42.070 40.800 0.061 0.000 1.205 97 D HN 0.440 nan 8.370 nan 0.000 0.453 98 L N 2.174 123.447 121.223 0.083 0.000 2.083 98 L HA -0.172 4.169 4.340 0.002 0.000 0.209 98 L C 2.511 179.470 176.870 0.147 0.000 1.083 98 L CA 1.732 56.633 54.840 0.100 0.000 0.752 98 L CB -0.816 41.248 42.059 0.008 0.000 0.899 98 L HN 0.591 nan 8.230 nan 0.000 0.433 99 S N -1.493 114.264 115.700 0.096 0.000 2.355 99 S HA -0.155 4.316 4.470 0.002 0.000 0.222 99 S C 2.083 176.751 174.600 0.114 0.000 1.031 99 S CA 1.455 59.707 58.200 0.086 0.000 0.993 99 S CB -0.284 62.946 63.200 0.048 0.000 0.859 99 S HN 0.633 nan 8.310 nan 0.000 0.453 100 S N 0.053 115.826 115.700 0.122 0.000 2.382 100 S HA -0.108 4.363 4.470 0.002 0.000 0.228 100 S C 1.524 176.217 174.600 0.155 0.000 1.027 100 S CA 1.385 59.655 58.200 0.116 0.000 0.991 100 S CB -0.557 62.707 63.200 0.107 0.000 0.823 100 S HN 0.717 nan 8.310 nan 0.000 0.469 101 Y N 2.195 122.545 120.300 0.084 0.000 2.145 101 Y HA -0.089 4.462 4.550 0.002 0.000 0.286 101 Y C 1.892 177.894 175.900 0.170 0.000 1.145 101 Y CA 1.323 59.503 58.100 0.132 0.000 1.148 101 Y CB -0.384 38.133 38.460 0.094 0.000 0.981 101 Y HN 0.135 nan 8.280 nan 0.000 0.507 102 L N -0.013 121.353 121.223 0.239 0.000 2.046 102 L HA -0.245 4.096 4.340 0.002 0.000 0.208 102 L C 2.423 179.327 176.870 0.057 0.000 1.077 102 L CA 1.745 56.666 54.840 0.134 0.000 0.747 102 L CB -0.562 41.573 42.059 0.127 0.000 0.896 102 L HN 0.158 nan 8.230 nan 0.000 0.432 103 K N 0.095 120.526 120.400 0.052 0.000 2.026 103 K HA -0.234 4.087 4.320 0.002 0.000 0.208 103 K C 2.180 178.769 176.600 -0.018 0.000 1.048 103 K CA 1.670 57.968 56.287 0.019 0.000 0.929 103 K CB -0.277 32.237 32.500 0.023 0.000 0.713 103 K HN 0.214 nan 8.250 nan 0.000 0.439 104 R N 0.637 121.115 120.500 -0.038 0.000 2.127 104 R HA -0.160 4.181 4.340 0.002 0.000 0.238 104 R C 1.317 177.463 176.300 -0.256 0.000 1.134 104 R CA 1.599 57.622 56.100 -0.128 0.000 0.975 104 R CB -0.166 30.052 30.300 -0.136 0.000 0.865 104 R HN 0.382 nan 8.270 nan 0.000 0.447 105 H N 0.287 119.224 119.070 -0.222 0.000 2.529 105 H HA 0.144 4.701 4.556 0.002 0.000 0.277 105 H C -0.176 175.084 175.328 -0.114 0.000 1.004 105 H CA -0.126 55.800 56.048 -0.204 0.000 1.167 105 H CB 0.261 29.845 29.762 -0.296 0.000 1.445 105 H HN 0.282 nan 8.280 nan 0.000 0.554 106 N N 1.444 120.138 118.700 -0.011 0.000 2.688 106 N HA -0.168 4.573 4.740 0.002 0.000 0.258 106 N C -0.727 174.792 175.510 0.016 0.000 1.016 106 N CA 0.549 53.596 53.050 -0.005 0.000 0.747 106 N CB -0.946 37.529 38.487 -0.021 0.000 0.895 106 N HN 0.352 nan 8.380 nan 0.000 0.543 107 I N 0.741 121.329 120.570 0.029 0.000 2.377 107 I HA 0.261 4.432 4.170 0.002 0.000 0.293 107 I C 0.886 177.014 176.117 0.018 0.000 0.987 107 I CA -0.737 60.580 61.300 0.028 0.000 1.185 107 I CB 1.701 39.727 38.000 0.043 0.000 1.341 107 I HN -0.238 nan 8.210 nan 0.000 0.455 108 V N 5.839 125.757 119.914 0.008 0.000 2.455 108 V HA 0.603 4.724 4.120 0.002 0.000 0.273 108 V C 0.500 176.589 176.094 -0.009 0.000 1.045 108 V CA -0.148 62.152 62.300 -0.001 0.000 0.976 108 V CB 0.900 32.721 31.823 -0.004 0.000 0.993 108 V HN 0.924 nan 8.190 nan 0.000 0.475 109 A N 6.177 128.991 122.820 -0.010 0.000 2.547 109 A HA 0.841 5.162 4.320 0.002 0.000 0.297 109 A C -1.130 176.438 177.584 -0.027 0.000 1.056 109 A CA -0.457 51.566 52.037 -0.023 0.000 0.688 109 A CB 1.556 20.547 19.000 -0.015 0.000 1.282 109 A HN 0.781 nan 8.150 nan 0.000 0.400 110 I N 0.953 121.496 120.570 -0.044 0.000 2.740 110 I HA 0.867 5.038 4.170 0.002 0.000 0.303 110 I C -0.087 175.996 176.117 -0.057 0.000 1.044 110 I CA -0.725 60.550 61.300 -0.042 0.000 1.064 110 I CB 2.073 40.047 38.000 -0.045 0.000 1.249 110 I HN 1.019 nan 8.210 nan 0.000 0.433 111 A N 3.350 126.144 122.820 -0.044 0.000 2.524 111 A HA 0.638 4.959 4.320 0.002 0.000 0.286 111 A C -0.956 176.604 177.584 -0.040 0.000 1.203 111 A CA -0.239 51.764 52.037 -0.057 0.000 0.736 111 A CB 1.018 19.985 19.000 -0.055 0.000 1.322 111 A HN 0.807 nan 8.150 nan 0.000 0.424 112 D N -1.178 119.190 120.400 -0.054 0.000 2.775 112 D HA -0.160 4.481 4.640 0.002 0.000 0.235 112 D C -0.237 176.057 176.300 -0.010 0.000 1.120 112 D CA 1.736 55.714 54.000 -0.037 0.000 0.708 112 D CB -1.983 38.807 40.800 -0.015 0.000 1.084 112 D HN 0.965 nan 8.370 nan 0.000 0.434 113 I N -3.659 116.897 120.570 -0.022 0.000 2.740 113 I HA 0.460 4.630 4.170 0.002 0.000 0.303 113 I C 0.336 176.460 176.117 0.012 0.000 1.044 113 I CA -0.901 60.421 61.300 0.038 0.000 1.064 113 I CB 1.613 39.651 38.000 0.064 0.000 1.249 113 I HN -0.314 nan 8.210 nan 0.000 0.433 114 D N 3.665 124.124 120.400 0.098 0.000 2.540 114 D HA -0.027 4.614 4.640 0.002 0.000 0.237 114 D C 1.459 177.763 176.300 0.007 0.000 1.181 114 D CA 0.573 54.606 54.000 0.056 0.000 1.119 114 D CB 0.366 41.224 40.800 0.096 0.000 1.119 114 D HN 0.845 nan 8.370 nan 0.000 0.498 115 T N -0.007 114.489 114.554 -0.098 0.000 2.946 115 T HA -0.213 4.138 4.350 0.002 0.000 0.271 115 T C 1.829 176.430 174.700 -0.165 0.000 1.104 115 T CA 0.770 62.767 62.100 -0.172 0.000 1.114 115 T CB 0.105 68.864 68.868 -0.182 0.000 0.867 115 T HN 0.270 nan 8.240 nan 0.000 0.513 116 R N 1.148 121.577 120.500 -0.119 0.000 2.062 116 R HA 0.109 4.450 4.340 0.002 0.000 0.226 116 R C 2.621 178.854 176.300 -0.112 0.000 1.125 116 R CA 1.169 57.188 56.100 -0.135 0.000 0.966 116 R CB -0.213 30.023 30.300 -0.106 0.000 0.861 116 R HN 0.467 nan 8.270 nan 0.000 0.433 117 K N 0.422 120.805 120.400 -0.029 0.000 2.020 117 K HA -0.218 4.103 4.320 0.002 0.000 0.212 117 K C 2.017 178.646 176.600 0.047 0.000 1.050 117 K CA 1.789 58.097 56.287 0.034 0.000 0.929 117 K CB -0.274 32.305 32.500 0.132 0.000 0.714 117 K HN 0.147 nan 8.250 nan 0.000 0.443 118 L N 1.303 122.554 121.223 0.046 0.000 1.989 118 L HA -0.171 4.170 4.340 0.002 0.000 0.211 118 L C 2.145 178.916 176.870 -0.165 0.000 1.071 118 L CA 2.227 57.030 54.840 -0.061 0.000 0.749 118 L CB -1.060 40.734 42.059 -0.442 0.000 0.890 118 L HN 0.230 nan 8.230 nan 0.000 0.431 119 T N -0.104 114.264 114.554 -0.309 0.000 2.684 119 T HA -0.219 4.132 4.350 0.002 0.000 0.267 119 T C 1.941 176.305 174.700 -0.561 0.000 1.036 119 T CA 1.954 63.672 62.100 -0.637 0.000 1.148 119 T CB -0.236 68.164 68.868 -0.781 0.000 0.863 119 T HN 0.391 nan 8.240 nan 0.000 0.436 120 R N 0.303 120.600 120.500 -0.338 0.000 2.096 120 R HA -0.013 4.328 4.340 0.002 0.000 0.235 120 R C 2.361 178.584 176.300 -0.129 0.000 1.127 120 R CA 0.896 56.860 56.100 -0.227 0.000 0.968 120 R CB -0.613 29.599 30.300 -0.146 0.000 0.861 120 R HN 0.235 nan 8.270 nan 0.000 0.440 121 L N 1.408 122.586 121.223 -0.075 0.000 1.970 121 L HA -0.149 4.192 4.340 0.002 0.000 0.212 121 L C 1.964 178.840 176.870 0.009 0.000 1.071 121 L CA 1.719 56.557 54.840 -0.004 0.000 0.751 121 L CB -0.735 41.359 42.059 0.058 0.000 0.889 121 L HN 0.118 nan 8.230 nan 0.000 0.432 122 L N -0.368 120.858 121.223 0.005 0.000 2.127 122 L HA -0.215 4.126 4.340 0.002 0.000 0.211 122 L C 2.836 179.742 176.870 0.060 0.000 1.089 122 L CA 1.707 56.597 54.840 0.085 0.000 0.757 122 L CB -0.642 41.539 42.059 0.203 0.000 0.899 122 L HN 0.396 nan 8.230 nan 0.000 0.434 123 R N -0.159 120.270 120.500 -0.119 0.000 2.090 123 R HA -0.128 4.213 4.340 0.002 0.000 0.228 123 R C 2.046 178.406 176.300 0.099 0.000 1.110 123 R CA 1.097 57.057 56.100 -0.232 0.000 0.973 123 R CB 0.059 30.108 30.300 -0.419 0.000 0.869 123 R HN 0.283 nan 8.270 nan 0.000 0.440 124 E N 0.978 121.205 120.200 0.046 0.000 2.033 124 E HA -0.109 4.242 4.350 0.002 0.000 0.189 124 E C 1.884 178.544 176.600 0.100 0.000 0.979 124 E CA 1.349 57.794 56.400 0.075 0.000 0.802 124 E CB 0.031 29.749 29.700 0.030 0.000 0.763 124 E HN 0.271 nan 8.360 nan 0.000 0.449 125 K N -0.497 119.955 120.400 0.087 0.000 2.243 125 K HA 0.159 4.480 4.320 0.002 0.000 0.201 125 K C 0.748 177.415 176.600 0.111 0.000 1.051 125 K CA 0.633 56.971 56.287 0.084 0.000 0.970 125 K CB 0.538 33.075 32.500 0.062 0.000 0.755 125 K HN 0.234 nan 8.250 nan 0.000 0.465 126 G N 0.056 108.952 108.800 0.159 0.000 2.479 126 G HA2 0.117 4.078 3.960 0.002 0.000 0.686 126 G HA3 0.117 4.078 3.960 0.002 0.000 0.686 126 G C -0.911 174.082 174.900 0.155 0.000 1.295 126 G CA -0.828 44.384 45.100 0.186 0.000 0.922 126 G HN 0.268 nan 8.290 nan 0.000 0.582 127 A N -0.126 122.779 122.820 0.142 0.000 2.507 127 A HA 0.587 4.908 4.320 0.002 0.000 0.235 127 A C 0.602 178.230 177.584 0.073 0.000 1.070 127 A CA 1.156 53.253 52.037 0.100 0.000 0.768 127 A CB 0.342 19.380 19.000 0.063 0.000 1.011 127 A HN 0.900 nan 8.150 nan 0.000 0.502 128 Q N 0.302 120.135 119.800 0.055 0.000 2.456 128 Q HA 0.322 4.663 4.340 0.002 0.000 0.284 128 Q C -1.253 174.752 176.000 0.007 0.000 1.061 128 Q CA -1.052 54.779 55.803 0.046 0.000 0.799 128 Q CB 1.946 30.715 28.738 0.052 0.000 1.445 128 Q HN 0.850 nan 8.270 nan 0.000 0.411 129 N N -0.329 118.377 118.700 0.010 0.000 2.466 129 N HA 0.713 5.454 4.740 0.002 0.000 0.294 129 N C -0.556 174.909 175.510 -0.075 0.000 1.129 129 N CA -0.118 52.875 53.050 -0.095 0.000 0.931 129 N CB 1.864 40.354 38.487 0.005 0.000 1.193 129 N HN 0.753 nan 8.380 nan 0.000 0.500 130 G N -1.226 107.488 108.800 -0.144 0.000 2.749 130 G HA2 0.561 4.522 3.960 0.002 0.000 0.300 130 G HA3 0.561 4.522 3.960 0.002 0.000 0.300 130 G C -1.700 173.148 174.900 -0.087 0.000 1.352 130 G CA -0.396 44.663 45.100 -0.068 0.000 0.789 130 G HN 0.683 nan 8.290 nan 0.000 0.509 131 C N -0.114 119.160 119.300 -0.042 0.000 2.891 131 C HA 0.777 5.238 4.460 0.002 0.000 0.342 131 C C -1.090 173.884 174.990 -0.027 0.000 1.126 131 C CA -0.761 58.236 59.018 -0.035 0.000 1.322 131 C CB 0.008 27.744 27.740 -0.006 0.000 1.763 131 C HN 0.662 nan 8.230 nan 0.000 0.491 132 I N 5.328 125.879 120.570 -0.032 0.000 2.441 132 I HA 0.584 4.755 4.170 0.002 0.000 0.295 132 I C -0.509 175.598 176.117 -0.018 0.000 0.994 132 I CA -0.560 60.722 61.300 -0.030 0.000 1.144 132 I CB 1.664 39.640 38.000 -0.039 0.000 1.314 132 I HN 0.514 nan 8.210 nan 0.000 0.445 133 I N 5.085 125.646 120.570 -0.016 0.000 2.466 133 I HA 0.593 4.764 4.170 0.002 0.000 0.289 133 I C -0.321 175.793 176.117 -0.005 0.000 1.026 133 I CA -0.443 60.852 61.300 -0.007 0.000 1.078 133 I CB 2.039 40.038 38.000 -0.001 0.000 1.249 133 I HN 0.616 nan 8.210 nan 0.000 0.429 134 A N 4.723 127.543 122.820 -0.001 0.000 2.311 134 A HA 0.966 5.287 4.320 0.002 0.000 0.306 134 A C -0.148 177.440 177.584 0.007 0.000 1.189 134 A CA -0.314 51.725 52.037 0.002 0.000 0.791 134 A CB 1.071 20.071 19.000 0.000 0.000 1.172 134 A HN 0.922 nan 8.150 nan 0.000 0.481 135 G N 0.379 109.185 108.800 0.010 0.000 2.430 135 G HA2 0.398 4.359 3.960 0.002 0.000 0.300 135 G HA3 0.398 4.359 3.960 0.002 0.000 0.300 135 G C -0.221 174.688 174.900 0.014 0.000 1.330 135 G CA -0.206 44.900 45.100 0.011 0.000 0.813 135 G HN 0.302 nan 8.290 nan 0.000 0.487 136 D N -0.453 119.955 120.400 0.013 0.000 2.149 136 D HA -0.103 4.538 4.640 0.002 0.000 0.194 136 D C 0.670 176.980 176.300 0.017 0.000 1.001 136 D CA 1.558 55.566 54.000 0.014 0.000 0.849 136 D CB 0.232 41.039 40.800 0.011 0.000 0.939 136 D HN 0.348 nan 8.370 nan 0.000 0.449 137 N N -0.317 118.394 118.700 0.019 0.000 2.732 137 N HA 0.123 4.864 4.740 0.002 0.000 0.230 137 N C -2.723 172.803 175.510 0.027 0.000 1.487 137 N CA -0.694 52.371 53.050 0.024 0.000 0.765 137 N CB 1.594 40.092 38.487 0.019 0.000 1.384 137 N HN -0.114 nan 8.380 nan 0.000 0.530 138 P HA -0.098 nan 4.420 nan 0.000 0.263 138 P C -0.706 176.612 177.300 0.030 0.000 1.162 138 P CA 0.490 63.605 63.100 0.026 0.000 0.758 138 P CB 0.545 32.257 31.700 0.020 0.000 0.773 139 D N 1.949 122.362 120.400 0.022 0.000 2.396 139 D HA 0.308 4.949 4.640 0.002 0.000 0.225 139 D C 1.123 177.435 176.300 0.020 0.000 1.121 139 D CA -0.356 53.657 54.000 0.023 0.000 0.853 139 D CB 1.175 41.986 40.800 0.019 0.000 1.043 139 D HN 0.279 nan 8.370 nan 0.000 0.500 140 A N 4.446 127.283 122.820 0.029 0.000 1.859 140 A HA -0.154 4.167 4.320 0.002 0.000 0.217 140 A C 2.149 179.743 177.584 0.017 0.000 1.198 140 A CA 2.245 54.296 52.037 0.023 0.000 0.629 140 A CB -0.910 18.116 19.000 0.043 0.000 0.830 140 A HN 0.669 nan 8.150 nan 0.000 0.446 141 A N -0.773 122.059 122.820 0.019 0.000 1.892 141 A HA -0.136 4.185 4.320 0.002 0.000 0.218 141 A C 2.168 179.763 177.584 0.018 0.000 1.188 141 A CA 2.034 54.081 52.037 0.017 0.000 0.631 141 A CB -0.731 18.279 19.000 0.016 0.000 0.822 141 A HN 0.763 nan 8.150 nan 0.000 0.447 142 L N -0.341 120.893 121.223 0.018 0.000 2.046 142 L HA -0.052 4.289 4.340 0.002 0.000 0.208 142 L C 2.704 179.586 176.870 0.021 0.000 1.077 142 L CA 2.219 57.070 54.840 0.020 0.000 0.747 142 L CB -1.055 41.015 42.059 0.018 0.000 0.896 142 L HN 0.370 nan 8.230 nan 0.000 0.432 143 A N -0.786 122.044 122.820 0.016 0.000 1.933 143 A HA -0.204 4.117 4.320 0.002 0.000 0.218 143 A C 2.237 179.833 177.584 0.020 0.000 1.175 143 A CA 1.872 53.917 52.037 0.013 0.000 0.628 143 A CB -0.956 18.045 19.000 0.001 0.000 0.814 143 A HN 0.480 nan 8.150 nan 0.000 0.444 144 L N -0.060 121.175 121.223 0.019 0.000 2.056 144 L HA -0.108 4.233 4.340 0.002 0.000 0.207 144 L C 2.162 179.052 176.870 0.034 0.000 1.078 144 L CA 2.623 57.478 54.840 0.025 0.000 0.749 144 L CB -0.695 41.376 42.059 0.020 0.000 0.901 144 L HN 0.577 nan 8.230 nan 0.000 0.433 145 E N -0.354 119.866 120.200 0.032 0.000 2.023 145 E HA -0.260 4.091 4.350 0.002 0.000 0.196 145 E C 2.116 178.745 176.600 0.048 0.000 1.003 145 E CA 1.779 58.201 56.400 0.036 0.000 0.809 145 E CB -0.064 29.654 29.700 0.030 0.000 0.755 145 E HN 0.489 nan 8.360 nan 0.000 0.449 146 K N 0.216 120.644 120.400 0.048 0.000 2.113 146 K HA -0.191 4.130 4.320 0.002 0.000 0.208 146 K C 2.214 178.867 176.600 0.089 0.000 1.047 146 K CA 1.055 57.380 56.287 0.065 0.000 0.928 146 K CB -0.269 32.264 32.500 0.054 0.000 0.716 146 K HN 0.149 nan 8.250 nan 0.000 0.446 147 A N 2.321 125.181 122.820 0.066 0.000 1.851 147 A HA -0.224 4.097 4.320 0.002 0.000 0.216 147 A C 2.186 179.840 177.584 0.116 0.000 1.195 147 A CA 1.689 53.767 52.037 0.069 0.000 0.622 147 A CB -0.533 18.492 19.000 0.042 0.000 0.831 147 A HN 0.281 nan 8.150 nan 0.000 0.444 148 R N -0.488 120.068 120.500 0.093 0.000 2.115 148 R HA -0.006 4.335 4.340 0.002 0.000 0.230 148 R C 2.392 178.756 176.300 0.106 0.000 1.111 148 R CA 1.063 57.219 56.100 0.093 0.000 0.976 148 R CB -0.519 29.818 30.300 0.062 0.000 0.870 148 R HN 0.505 nan 8.270 nan 0.000 0.445 149 A N 1.768 124.650 122.820 0.103 0.000 1.972 149 A HA -0.153 4.168 4.320 0.002 0.000 0.219 149 A C 0.853 178.499 177.584 0.104 0.000 1.169 149 A CA 0.378 52.466 52.037 0.086 0.000 0.635 149 A CB -0.602 18.444 19.000 0.076 0.000 0.810 149 A HN 0.321 nan 8.150 nan 0.000 0.446 150 F N 1.626 121.591 119.950 0.025 0.000 2.612 150 F HA 0.110 4.638 4.527 0.002 0.000 0.389 150 F C -0.969 174.850 175.800 0.031 0.000 1.055 150 F CA -1.451 56.567 58.000 0.029 0.000 1.232 150 F CB 0.638 39.658 39.000 0.032 0.000 1.044 150 F HN 0.056 nan 8.300 nan 0.000 0.560 151 P HA 0.057 nan 4.420 nan 0.000 0.215 151 P C 0.079 177.126 177.300 -0.422 0.000 1.153 151 P CA 1.597 64.389 63.100 -0.513 0.000 0.853 151 P CB -0.244 31.166 31.700 -0.484 0.000 0.788 152 G N -0.940 107.445 108.800 -0.691 0.000 3.225 152 G HA2 -0.095 3.866 3.960 0.002 0.000 0.686 152 G HA3 -0.095 3.866 3.960 0.002 0.000 0.686 152 G C -0.095 174.844 174.900 0.065 0.000 1.105 152 G CA -0.721 44.396 45.100 0.028 0.000 0.831 152 G HN 0.050 nan 8.290 nan 0.000 0.578 153 L N 1.769 123.167 121.223 0.291 0.000 2.362 153 L HA 0.069 4.410 4.340 0.002 0.000 0.219 153 L C 1.811 178.866 176.870 0.308 0.000 1.134 153 L CA 0.889 55.903 54.840 0.290 0.000 0.807 153 L CB -0.937 41.342 42.059 0.366 0.000 0.927 153 L HN 0.744 nan 8.230 nan 0.000 0.447 154 N N -0.151 118.709 118.700 0.267 0.000 2.452 154 N HA 0.195 4.936 4.740 0.002 0.000 0.266 154 N C 1.241 176.832 175.510 0.135 0.000 1.209 154 N CA 0.706 53.930 53.050 0.291 0.000 0.929 154 N CB 0.308 38.910 38.487 0.192 0.000 1.063 154 N HN 0.322 nan 8.380 nan 0.000 0.472 155 G N 3.285 112.130 108.800 0.074 0.000 2.241 155 G HA2 -0.310 3.651 3.960 0.002 0.000 0.244 155 G HA3 -0.310 3.651 3.960 0.002 0.000 0.244 155 G C 0.219 175.091 174.900 -0.046 0.000 0.998 155 G CA 0.195 45.284 45.100 -0.017 0.000 0.621 155 G HN 0.614 nan 8.290 nan 0.000 0.519 156 M N 2.092 121.681 119.600 -0.019 0.000 2.185 156 M HA 0.486 4.966 4.480 0.002 0.000 0.357 156 M C -0.480 175.789 176.300 -0.053 0.000 1.260 156 M CA -0.440 54.847 55.300 -0.021 0.000 1.124 156 M CB 0.741 33.353 32.600 0.020 0.000 1.600 156 M HN 0.155 nan 8.290 nan 0.000 0.467 157 D N 5.350 125.729 120.400 -0.034 0.000 2.373 157 D HA 0.208 4.849 4.640 0.002 0.000 0.227 157 D C 0.021 176.336 176.300 0.025 0.000 1.091 157 D CA -0.138 53.845 54.000 -0.028 0.000 0.840 157 D CB 0.722 41.531 40.800 0.014 0.000 1.060 157 D HN 0.785 nan 8.370 nan 0.000 0.502 158 L N 3.015 124.255 121.223 0.027 0.000 2.556 158 L HA 0.196 4.537 4.340 0.002 0.000 0.226 158 L C 2.268 179.192 176.870 0.090 0.000 1.089 158 L CA 0.218 55.099 54.840 0.068 0.000 0.864 158 L CB -0.006 42.103 42.059 0.082 0.000 1.067 158 L HN 0.471 nan 8.230 nan 0.000 0.477 159 A N 1.909 124.781 122.820 0.086 0.000 1.892 159 A HA -0.260 4.061 4.320 0.002 0.000 0.218 159 A C 2.247 179.953 177.584 0.202 0.000 1.188 159 A CA 2.253 54.386 52.037 0.161 0.000 0.631 159 A CB -0.441 18.647 19.000 0.148 0.000 0.822 159 A HN 0.524 nan 8.150 nan 0.000 0.447 160 K N -0.881 119.626 120.400 0.179 0.000 2.360 160 K HA -0.115 4.206 4.320 0.002 0.000 0.201 160 K C 0.983 177.630 176.600 0.079 0.000 1.046 160 K CA 1.455 57.797 56.287 0.093 0.000 0.945 160 K CB -0.111 32.391 32.500 0.003 0.000 0.750 160 K HN 0.401 nan 8.250 nan 0.000 0.464 161 E N 1.125 121.383 120.200 0.095 0.000 2.385 161 E HA -0.049 4.302 4.350 0.002 0.000 0.194 161 E C 2.034 178.706 176.600 0.121 0.000 1.013 161 E CA 1.115 57.572 56.400 0.095 0.000 0.866 161 E CB 0.557 30.316 29.700 0.099 0.000 0.832 161 E HN 0.441 nan 8.360 nan 0.000 0.500 162 V N -2.160 117.833 119.914 0.132 0.000 3.621 162 V HA 0.165 4.286 4.120 0.002 0.000 0.263 162 V C 1.362 177.540 176.094 0.139 0.000 1.272 162 V CA -0.008 62.380 62.300 0.146 0.000 1.080 162 V CB 0.093 31.975 31.823 0.099 0.000 0.816 162 V HN -0.053 nan 8.190 nan 0.000 0.451 163 T N 1.753 116.390 114.554 0.139 0.000 2.791 163 T HA 0.133 4.484 4.350 0.002 0.000 0.323 163 T C 0.470 175.247 174.700 0.129 0.000 1.082 163 T CA 1.236 63.417 62.100 0.134 0.000 1.084 163 T CB 0.642 69.599 68.868 0.148 0.000 0.992 163 T HN 0.735 nan 8.240 nan 0.000 0.547 164 T N 1.576 116.218 114.554 0.147 0.000 2.913 164 T HA 0.502 4.853 4.350 0.002 0.000 0.297 164 T C 1.321 176.096 174.700 0.125 0.000 1.029 164 T CA -0.129 62.075 62.100 0.173 0.000 1.104 164 T CB 0.359 69.429 68.868 0.336 0.000 0.964 164 T HN 0.726 nan 8.240 nan 0.000 0.532 165 A N 4.218 127.098 122.820 0.101 0.000 1.835 165 A HA 0.102 4.423 4.320 0.002 0.000 0.215 165 A C 0.779 178.411 177.584 0.079 0.000 1.199 165 A CA 1.218 53.298 52.037 0.072 0.000 0.615 165 A CB -0.525 18.507 19.000 0.053 0.000 0.838 165 A HN 0.916 nan 8.150 nan 0.000 0.444 166 E N -1.253 119.009 120.200 0.104 0.000 2.281 166 E HA 0.663 5.014 4.350 0.002 0.000 0.262 166 E C -0.341 176.379 176.600 0.199 0.000 0.933 166 E CA -0.602 55.864 56.400 0.111 0.000 0.809 166 E CB 1.349 31.099 29.700 0.084 0.000 1.242 166 E HN 0.415 nan 8.360 nan 0.000 0.418 167 A N 1.014 123.918 122.820 0.139 0.000 2.386 167 A HA 0.496 4.817 4.320 0.002 0.000 0.246 167 A C -0.838 176.908 177.584 0.269 0.000 1.089 167 A CA 0.137 52.243 52.037 0.114 0.000 0.790 167 A CB -0.237 18.771 19.000 0.014 0.000 1.042 167 A HN 0.687 nan 8.150 nan 0.000 0.497 168 Y N -2.310 118.018 120.300 0.047 0.000 2.779 168 Y HA 0.668 5.219 4.550 0.002 0.000 0.340 168 Y C -0.501 175.466 175.900 0.111 0.000 1.252 168 Y CA -0.746 57.399 58.100 0.075 0.000 1.072 168 Y CB 0.551 39.064 38.460 0.088 0.000 1.343 168 Y HN 0.546 nan 8.280 nan 0.000 0.450 169 S N 1.758 117.665 115.700 0.346 0.000 2.437 169 S HA 0.432 4.903 4.470 0.002 0.000 0.305 169 S C -1.798 173.022 174.600 0.366 0.000 1.109 169 S CA -0.475 57.880 58.200 0.259 0.000 1.099 169 S CB 0.450 63.742 63.200 0.154 0.000 1.004 169 S HN 0.676 nan 8.310 nan 0.000 0.475 170 W N 4.502 125.885 121.300 0.137 0.000 2.532 170 W HA 0.397 5.057 4.660 0.001 0.000 0.321 170 W C -0.227 176.335 176.519 0.072 0.000 1.037 170 W CA -0.716 56.707 57.345 0.130 0.000 1.220 170 W CB 1.670 31.204 29.460 0.123 0.000 1.361 170 W HN 0.749 nan 8.180 nan 0.000 0.468 171 T N 0.817 115.294 114.554 -0.128 0.000 3.399 171 T HA 0.127 4.478 4.350 0.002 0.000 0.305 171 T C -0.158 174.499 174.700 -0.073 0.000 0.983 171 T CA -0.210 61.889 62.100 -0.002 0.000 0.967 171 T CB 0.305 69.163 68.868 -0.016 0.000 1.186 171 T HN 0.494 nan 8.240 nan 0.000 0.504 172 Q N 0.892 120.537 119.800 -0.259 0.000 2.241 172 Q HA 0.620 4.960 4.340 0.002 0.000 0.254 172 Q C 0.340 176.488 176.000 0.247 0.000 0.917 172 Q CA -0.612 55.134 55.803 -0.095 0.000 0.919 172 Q CB 1.200 29.720 28.738 -0.363 0.000 1.237 172 Q HN 0.530 nan 8.270 nan 0.000 0.434 173 G N 1.757 110.635 108.800 0.130 0.000 2.543 173 G HA2 0.252 4.213 3.960 0.002 0.000 0.290 173 G HA3 0.252 4.213 3.960 0.002 0.000 0.290 173 G C -0.546 174.443 174.900 0.149 0.000 1.310 173 G CA -0.535 44.639 45.100 0.123 0.000 1.025 173 G HN 0.620 nan 8.290 nan 0.000 0.502 174 S N -1.072 114.695 115.700 0.111 0.000 2.593 174 S HA 0.202 4.673 4.470 0.002 0.000 0.269 174 S C -0.322 174.396 174.600 0.197 0.000 1.334 174 S CA -0.420 57.868 58.200 0.147 0.000 1.015 174 S CB 0.540 63.794 63.200 0.089 0.000 0.912 174 S HN 0.474 nan 8.310 nan 0.000 0.541 175 W N 2.565 123.888 121.300 0.039 0.000 2.126 175 W HA 0.398 5.059 4.660 0.001 0.000 0.346 175 W C 0.133 176.674 176.519 0.037 0.000 1.279 175 W CA -0.104 57.265 57.345 0.040 0.000 1.259 175 W CB 0.380 29.866 29.460 0.043 0.000 1.133 175 W HN 0.616 nan 8.180 nan 0.000 0.592 176 T N 3.419 117.539 114.554 -0.724 0.000 2.909 176 T HA 0.238 4.589 4.350 0.002 0.000 0.299 176 T C 0.082 173.753 174.700 -1.714 0.000 1.073 176 T CA -0.809 60.785 62.100 -0.843 0.000 0.999 176 T CB 1.574 70.211 68.868 -0.385 0.000 1.098 176 T HN 0.670 nan 8.240 nan 0.000 0.477 177 L N 2.241 122.685 121.223 -1.298 0.000 2.042 177 L HA 0.002 4.343 4.340 0.002 0.000 0.210 177 L C 2.354 178.955 176.870 -0.448 0.000 1.076 177 L CA 2.342 56.660 54.840 -0.870 0.000 0.749 177 L CB -1.146 40.828 42.059 -0.142 0.000 0.893 177 L HN 0.967 nan 8.230 nan 0.000 0.432 178 T N -1.609 112.730 114.554 -0.359 0.000 2.894 178 T HA 0.068 4.419 4.350 0.002 0.000 0.258 178 T C 1.560 176.135 174.700 -0.207 0.000 1.043 178 T CA 0.900 62.879 62.100 -0.202 0.000 1.141 178 T CB -0.589 68.188 68.868 -0.152 0.000 0.873 178 T HN 0.492 nan 8.240 nan 0.000 0.449 179 G N 0.150 108.776 108.800 -0.291 0.000 2.921 179 G HA2 0.479 4.440 3.960 0.002 0.000 0.213 179 G HA3 0.479 4.440 3.960 0.002 0.000 0.213 179 G C 0.865 175.619 174.900 -0.244 0.000 1.143 179 G CA 0.272 45.245 45.100 -0.212 0.000 0.764 179 G HN 0.813 nan 8.290 nan 0.000 0.542 180 G N 0.065 108.571 108.800 -0.490 0.000 2.645 180 G HA2 -0.243 3.718 3.960 0.002 0.000 0.246 180 G HA3 -0.243 3.718 3.960 0.002 0.000 0.246 180 G C -0.068 174.742 174.900 -0.150 0.000 1.322 180 G CA -0.308 44.571 45.100 -0.369 0.000 0.898 180 G HN 0.613 nan 8.290 nan 0.000 0.573 181 L N 2.917 124.220 121.223 0.134 0.000 2.418 181 L HA 0.307 4.648 4.340 0.002 0.000 0.274 181 L C -1.036 175.863 176.870 0.047 0.000 1.135 181 L CA -1.245 53.683 54.840 0.148 0.000 0.870 181 L CB 0.518 42.686 42.059 0.182 0.000 1.154 181 L HN 0.493 nan 8.230 nan 0.000 0.462 182 P HA 0.086 nan 4.420 nan 0.000 0.274 182 P C -0.485 176.805 177.300 -0.018 0.000 1.231 182 P CA -0.486 62.611 63.100 -0.005 0.000 0.790 182 P CB 0.712 32.411 31.700 -0.000 0.000 0.951 183 E N 0.275 120.456 120.200 -0.032 0.000 2.392 183 E HA 0.248 4.599 4.350 0.002 0.000 0.264 183 E C 0.178 176.738 176.600 -0.067 0.000 1.024 183 E CA -0.233 56.138 56.400 -0.048 0.000 0.903 183 E CB 0.713 30.387 29.700 -0.042 0.000 0.963 183 E HN 0.504 nan 8.360 nan 0.000 0.432 184 A N 4.462 127.219 122.820 -0.106 0.000 2.540 184 A HA -0.011 4.310 4.320 0.002 0.000 0.239 184 A C 0.173 177.705 177.584 -0.088 0.000 1.061 184 A CA 0.217 52.172 52.037 -0.136 0.000 0.758 184 A CB 0.208 19.082 19.000 -0.210 0.000 0.991 184 A HN 0.468 nan 8.150 nan 0.000 0.502 185 K N 1.875 122.233 120.400 -0.070 0.000 2.295 185 K HA 0.148 4.469 4.320 0.002 0.000 0.270 185 K C -0.312 176.260 176.600 -0.047 0.000 1.011 185 K CA -0.177 56.081 56.287 -0.047 0.000 0.953 185 K CB 0.625 33.107 32.500 -0.030 0.000 0.956 185 K HN 0.576 nan 8.250 nan 0.000 0.477 186 K N 1.896 122.271 120.400 -0.042 0.000 2.350 186 K HA -0.034 4.287 4.320 0.002 0.000 0.279 186 K C 1.033 177.611 176.600 -0.036 0.000 1.027 186 K CA 0.150 56.414 56.287 -0.039 0.000 0.969 186 K CB 0.615 33.093 32.500 -0.038 0.000 0.954 186 K HN 0.503 nan 8.250 nan 0.000 0.474 187 E N 1.752 121.931 120.200 -0.034 0.000 2.114 187 E HA -0.310 4.041 4.350 0.002 0.000 0.199 187 E C 0.868 177.441 176.600 -0.044 0.000 1.008 187 E CA 2.218 58.598 56.400 -0.034 0.000 0.810 187 E CB 0.079 29.756 29.700 -0.039 0.000 0.739 187 E HN 0.742 nan 8.360 nan 0.000 0.456 188 D N -0.638 119.735 120.400 -0.046 0.000 2.350 188 D HA -0.138 4.503 4.640 0.002 0.000 0.216 188 D C 1.342 177.607 176.300 -0.058 0.000 0.968 188 D CA 0.728 54.698 54.000 -0.051 0.000 0.894 188 D CB -0.041 40.733 40.800 -0.044 0.000 0.909 188 D HN 0.249 nan 8.370 nan 0.000 0.520 189 E N -0.013 120.154 120.200 -0.056 0.000 2.158 189 E HA 0.058 4.409 4.350 0.002 0.000 0.191 189 E C 0.401 176.950 176.600 -0.085 0.000 0.982 189 E CA 0.173 56.536 56.400 -0.063 0.000 0.823 189 E CB 0.203 29.873 29.700 -0.050 0.000 0.766 189 E HN 0.410 nan 8.360 nan 0.000 0.468 190 L N 2.881 124.056 121.223 -0.079 0.000 2.315 190 L HA 0.105 4.446 4.340 0.002 0.000 0.283 190 L C -1.558 175.210 176.870 -0.170 0.000 1.089 190 L CA -1.489 53.290 54.840 -0.102 0.000 0.833 190 L CB 0.516 42.556 42.059 -0.033 0.000 1.170 190 L HN -0.078 nan 8.230 nan 0.000 0.442 191 P HA -0.089 nan 4.420 nan 0.000 0.216 191 P C -0.122 176.867 177.300 -0.518 0.000 1.153 191 P CA 1.263 64.044 63.100 -0.532 0.000 0.848 191 P CB 0.169 31.338 31.700 -0.886 0.000 0.787 192 F N -2.182 117.777 119.950 0.016 0.000 2.541 192 F HA 0.446 4.974 4.527 0.002 0.000 0.331 192 F C 0.852 176.711 175.800 0.098 0.000 1.057 192 F CA -1.115 56.907 58.000 0.037 0.000 0.975 192 F CB 0.765 39.758 39.000 -0.012 0.000 1.246 192 F HN -0.175 nan 8.300 nan 0.000 0.484 193 H N 1.215 120.410 119.070 0.208 0.000 2.685 193 H HA 0.635 5.192 4.556 0.002 0.000 0.307 193 H C -1.703 173.680 175.328 0.093 0.000 1.017 193 H CA -0.548 55.568 56.048 0.113 0.000 1.237 193 H CB 1.296 31.107 29.762 0.082 0.000 1.409 193 H HN 0.458 nan 8.280 nan 0.000 0.488 194 V N 5.761 125.589 119.914 -0.142 0.000 2.667 194 V HA 0.213 4.334 4.120 0.002 0.000 0.308 194 V C -0.152 175.722 176.094 -0.367 0.000 1.048 194 V CA -0.814 61.360 62.300 -0.209 0.000 0.928 194 V CB 2.049 33.835 31.823 -0.062 0.000 1.004 194 V HN 0.486 nan 8.190 nan 0.000 0.444 195 V N 3.442 123.172 119.914 -0.306 0.000 2.394 195 V HA 0.778 4.899 4.120 0.002 0.000 0.282 195 V C 0.288 176.313 176.094 -0.115 0.000 1.031 195 V CA -0.278 61.856 62.300 -0.277 0.000 0.881 195 V CB 1.402 33.047 31.823 -0.297 0.000 0.982 195 V HN 1.007 nan 8.190 nan 0.000 0.451 196 A N 4.625 127.370 122.820 -0.125 0.000 2.343 196 A HA 0.733 5.054 4.320 0.002 0.000 0.308 196 A C -1.231 176.211 177.584 -0.237 0.000 1.092 196 A CA -0.506 51.519 52.037 -0.021 0.000 0.751 196 A CB 0.666 19.751 19.000 0.143 0.000 1.203 196 A HN 0.699 nan 8.150 nan 0.000 0.452 197 Y N 1.812 121.889 120.300 -0.371 0.000 2.531 197 Y HA 0.164 4.715 4.550 0.002 0.000 0.347 197 Y C 0.671 176.059 175.900 -0.853 0.000 1.024 197 Y CA 0.352 58.053 58.100 -0.665 0.000 1.306 197 Y CB 0.733 38.557 38.460 -1.061 0.000 1.149 197 Y HN 0.726 nan 8.280 nan 0.000 0.527 198 D N 3.701 123.838 120.400 -0.439 0.000 2.348 198 D HA -0.005 4.636 4.640 0.002 0.000 0.259 198 D C -0.362 175.802 176.300 -0.227 0.000 1.296 198 D CA 0.264 54.107 54.000 -0.261 0.000 0.931 198 D CB -0.025 40.724 40.800 -0.086 0.000 1.067 198 D HN 0.314 nan 8.370 nan 0.000 0.503 199 F N 1.585 121.569 119.950 0.057 0.000 2.664 199 F HA 0.360 4.887 4.527 0.002 0.000 0.303 199 F C 1.660 177.467 175.800 0.011 0.000 1.092 199 F CA -0.184 57.841 58.000 0.041 0.000 1.305 199 F CB 0.433 39.417 39.000 -0.026 0.000 1.054 199 F HN 0.550 nan 8.300 nan 0.000 0.565 200 G N 0.624 109.509 108.800 0.141 0.000 2.678 200 G HA2 0.200 4.160 3.960 0.002 0.000 0.175 200 G HA3 0.200 4.160 3.960 0.002 0.000 0.175 200 G C -0.221 174.698 174.900 0.031 0.000 1.078 200 G CA -0.604 44.523 45.100 0.045 0.000 0.864 200 G HN 0.463 nan 8.290 nan 0.000 0.521 201 A N 0.790 123.632 122.820 0.038 0.000 2.454 201 A HA 0.613 4.934 4.320 0.002 0.000 0.260 201 A C 0.803 178.395 177.584 0.013 0.000 1.106 201 A CA 0.271 52.333 52.037 0.042 0.000 0.780 201 A CB 0.331 19.350 19.000 0.031 0.000 1.044 201 A HN 0.492 nan 8.150 nan 0.000 0.498 202 K N 1.887 122.309 120.400 0.036 0.000 2.350 202 K HA 0.099 4.419 4.320 0.002 0.000 0.279 202 K C 1.046 177.612 176.600 -0.058 0.000 1.027 202 K CA -0.236 56.068 56.287 0.029 0.000 0.969 202 K CB 0.759 33.316 32.500 0.095 0.000 0.954 202 K HN 0.738 nan 8.250 nan 0.000 0.474 203 R N 1.748 122.205 120.500 -0.072 0.000 2.117 203 R HA -0.242 4.099 4.340 0.002 0.000 0.243 203 R C 1.648 177.832 176.300 -0.194 0.000 1.143 203 R CA 1.694 57.664 56.100 -0.217 0.000 0.968 203 R CB -0.433 29.861 30.300 -0.010 0.000 0.863 203 R HN 0.586 nan 8.270 nan 0.000 0.444 204 N N 1.015 119.688 118.700 -0.046 0.000 2.137 204 N HA -0.132 4.609 4.740 0.002 0.000 0.190 204 N C 1.685 177.158 175.510 -0.062 0.000 1.017 204 N CA 1.206 54.246 53.050 -0.016 0.000 0.859 204 N CB -0.096 38.412 38.487 0.034 0.000 1.002 204 N HN 0.188 nan 8.380 nan 0.000 0.428 205 I N 0.130 120.675 120.570 -0.042 0.000 2.179 205 I HA -0.289 3.882 4.170 0.002 0.000 0.242 205 I C 1.898 177.866 176.117 -0.248 0.000 1.088 205 I CA 0.874 62.151 61.300 -0.038 0.000 1.357 205 I CB -0.397 37.591 38.000 -0.020 0.000 1.051 205 I HN 0.205 nan 8.210 nan 0.000 0.409 206 L N 0.288 121.291 121.223 -0.367 0.000 1.989 206 L HA -0.243 4.098 4.340 0.002 0.000 0.211 206 L C 2.809 179.509 176.870 -0.283 0.000 1.071 206 L CA 1.655 56.170 54.840 -0.541 0.000 0.749 206 L CB -0.793 40.486 42.059 -1.302 0.000 0.890 206 L HN 0.200 nan 8.230 nan 0.000 0.431 207 R N -0.214 120.200 120.500 -0.143 0.000 2.083 207 R HA -0.170 4.171 4.340 0.002 0.000 0.237 207 R C 2.306 178.562 176.300 -0.073 0.000 1.137 207 R CA 1.664 57.807 56.100 0.071 0.000 0.951 207 R CB -0.349 30.041 30.300 0.151 0.000 0.851 207 R HN 0.334 nan 8.270 nan 0.000 0.434 208 M N 0.100 119.547 119.600 -0.255 0.000 2.319 208 M HA -0.094 4.387 4.480 0.002 0.000 0.265 208 M C 1.982 178.001 176.300 -0.469 0.000 1.068 208 M CA 1.244 56.272 55.300 -0.454 0.000 1.118 208 M CB -0.071 32.039 32.600 -0.816 0.000 1.395 208 M HN 0.134 nan 8.290 nan 0.000 0.435 209 L N -0.764 120.234 121.223 -0.374 0.000 2.044 209 L HA -0.145 4.195 4.340 0.002 0.000 0.205 209 L C 2.411 179.234 176.870 -0.079 0.000 1.075 209 L CA 0.778 55.491 54.840 -0.211 0.000 0.747 209 L CB -0.551 41.413 42.059 -0.158 0.000 0.903 209 L HN 0.092 nan 8.230 nan 0.000 0.435 210 V N -0.396 119.508 119.914 -0.016 0.000 2.343 210 V HA -0.297 3.824 4.120 0.002 0.000 0.247 210 V C 2.089 178.190 176.094 0.013 0.000 1.051 210 V CA 1.794 64.127 62.300 0.055 0.000 1.036 210 V CB -0.562 31.348 31.823 0.146 0.000 0.654 210 V HN 0.424 nan 8.190 nan 0.000 0.451 211 D N 0.138 120.521 120.400 -0.029 0.000 2.149 211 D HA -0.167 4.474 4.640 0.002 0.000 0.198 211 D C 2.297 178.577 176.300 -0.033 0.000 0.990 211 D CA 1.228 55.204 54.000 -0.041 0.000 0.839 211 D CB -0.223 40.524 40.800 -0.088 0.000 0.948 211 D HN 0.333 nan 8.370 nan 0.000 0.460 212 R N -0.995 119.480 120.500 -0.042 0.000 2.319 212 R HA 0.236 4.577 4.340 0.002 0.000 0.204 212 R C 1.128 177.508 176.300 0.133 0.000 0.954 212 R CA 0.597 56.710 56.100 0.023 0.000 1.066 212 R CB 0.401 30.698 30.300 -0.004 0.000 0.991 212 R HN 0.192 nan 8.270 nan 0.000 0.486 213 G N -0.755 108.090 108.800 0.077 0.000 2.154 213 G HA2 -0.223 3.738 3.960 0.002 0.000 0.186 213 G HA3 -0.223 3.738 3.960 0.002 0.000 0.186 213 G C -0.052 174.899 174.900 0.084 0.000 1.000 213 G CA -0.443 44.667 45.100 0.016 0.000 0.664 213 G HN 0.294 nan 8.290 nan 0.000 0.513 214 C N 0.559 119.949 119.300 0.150 0.000 2.355 214 C HA 0.796 5.257 4.460 0.002 0.000 0.332 214 C C 0.765 175.829 174.990 0.123 0.000 1.255 214 C CA -0.838 58.280 59.018 0.167 0.000 1.792 214 C CB 1.124 28.922 27.740 0.096 0.000 2.300 214 C HN 0.629 nan 8.230 nan 0.000 0.515 215 R N 2.852 123.446 120.500 0.158 0.000 2.294 215 R HA 0.767 5.107 4.340 0.002 0.000 0.319 215 R C -1.412 175.049 176.300 0.269 0.000 0.984 215 R CA -0.280 55.930 56.100 0.184 0.000 0.861 215 R CB 0.407 30.801 30.300 0.157 0.000 1.104 215 R HN 0.784 nan 8.270 nan 0.000 0.451 216 L N 2.437 123.802 121.223 0.237 0.000 2.370 216 L HA 0.549 4.889 4.340 0.002 0.000 0.266 216 L C -0.514 176.459 176.870 0.171 0.000 1.002 216 L CA -1.072 53.870 54.840 0.171 0.000 0.818 216 L CB 2.477 44.584 42.059 0.080 0.000 1.325 216 L HN 0.573 nan 8.230 nan 0.000 0.418 217 T N 2.931 117.533 114.554 0.080 0.000 2.772 217 T HA 0.522 4.873 4.350 0.002 0.000 0.288 217 T C -0.256 174.322 174.700 -0.203 0.000 0.994 217 T CA -0.353 61.757 62.100 0.017 0.000 0.951 217 T CB 0.851 69.799 68.868 0.134 0.000 0.933 217 T HN 0.133 nan 8.240 nan 0.000 0.447 218 I N 4.993 125.298 120.570 -0.442 0.000 2.325 218 I HA 0.333 4.504 4.170 0.002 0.000 0.291 218 I C 0.480 176.293 176.117 -0.506 0.000 1.019 218 I CA -1.343 59.583 61.300 -0.624 0.000 1.302 218 I CB 0.394 37.631 38.000 -1.271 0.000 1.401 218 I HN 0.393 nan 8.210 nan 0.000 0.485 219 V N 5.743 125.407 119.914 -0.417 0.000 2.667 219 V HA 0.725 4.846 4.120 0.002 0.000 0.308 219 V C -2.604 173.310 176.094 -0.300 0.000 1.048 219 V CA -2.517 59.568 62.300 -0.358 0.000 0.928 219 V CB 1.538 33.089 31.823 -0.452 0.000 1.004 219 V HN 0.453 nan 8.190 nan 0.000 0.444 220 P HA 0.129 nan 4.420 nan 0.000 0.267 220 P C 0.840 178.153 177.300 0.021 0.000 1.201 220 P CA 0.812 63.894 63.100 -0.030 0.000 0.775 220 P CB 0.654 32.364 31.700 0.015 0.000 0.854 221 A N 3.189 126.109 122.820 0.167 0.000 1.842 221 A HA -0.297 4.024 4.320 0.002 0.000 0.217 221 A C 1.896 179.853 177.584 0.622 0.000 1.206 221 A CA 2.084 54.416 52.037 0.491 0.000 0.630 221 A CB -1.753 17.587 19.000 0.566 0.000 0.839 221 A HN 0.614 nan 8.150 nan 0.000 0.447 222 Q N 0.118 120.051 119.800 0.221 0.000 2.515 222 Q HA -0.025 4.316 4.340 0.002 0.000 0.215 222 Q C 0.398 176.553 176.000 0.258 0.000 0.983 222 Q CA 0.787 56.653 55.803 0.103 0.000 0.905 222 Q CB -0.785 27.817 28.738 -0.225 0.000 0.961 222 Q HN 0.586 nan 8.270 nan 0.000 0.503 223 T N 1.299 116.028 114.554 0.291 0.000 2.923 223 T HA 0.028 4.379 4.350 0.002 0.000 0.304 223 T C 0.326 175.241 174.700 0.359 0.000 1.044 223 T CA 0.271 62.502 62.100 0.218 0.000 1.141 223 T CB 0.394 69.242 68.868 -0.034 0.000 1.023 223 T HN 0.398 nan 8.240 nan 0.000 0.533 224 S N 2.200 118.031 115.700 0.218 0.000 2.562 224 S HA 0.537 5.008 4.470 0.002 0.000 0.275 224 S C 1.606 176.333 174.600 0.213 0.000 1.281 224 S CA -0.522 57.782 58.200 0.173 0.000 1.045 224 S CB 1.394 64.651 63.200 0.095 0.000 0.962 224 S HN 0.776 nan 8.310 nan 0.000 0.503 225 A N 2.424 125.277 122.820 0.055 0.000 1.917 225 A HA -0.139 4.182 4.320 0.002 0.000 0.219 225 A C 1.960 179.677 177.584 0.222 0.000 1.182 225 A CA 2.091 54.116 52.037 -0.020 0.000 0.633 225 A CB -1.138 17.619 19.000 -0.404 0.000 0.819 225 A HN 0.896 nan 8.150 nan 0.000 0.448 226 E N 0.561 120.828 120.200 0.112 0.000 2.051 226 E HA -0.135 4.216 4.350 0.002 0.000 0.192 226 E C 1.647 178.324 176.600 0.128 0.000 0.991 226 E CA 1.389 57.853 56.400 0.108 0.000 0.799 226 E CB -0.337 29.400 29.700 0.062 0.000 0.748 226 E HN 0.606 nan 8.360 nan 0.000 0.449 227 D N -0.087 120.389 120.400 0.125 0.000 2.149 227 D HA -0.121 4.520 4.640 0.002 0.000 0.198 227 D C 1.985 178.354 176.300 0.116 0.000 0.990 227 D CA 0.870 54.932 54.000 0.103 0.000 0.839 227 D CB -0.273 40.575 40.800 0.079 0.000 0.948 227 D HN 0.053 nan 8.370 nan 0.000 0.460 228 V N 1.110 121.133 119.914 0.182 0.000 2.244 228 V HA -0.193 3.928 4.120 0.002 0.000 0.244 228 V C 2.703 178.878 176.094 0.135 0.000 1.042 228 V CA 1.048 63.440 62.300 0.152 0.000 1.006 228 V CB -0.607 31.358 31.823 0.237 0.000 0.641 228 V HN 0.155 nan 8.190 nan 0.000 0.446 229 L N -0.307 121.049 121.223 0.221 0.000 2.189 229 L HA -0.229 4.112 4.340 0.002 0.000 0.214 229 L C 2.655 179.601 176.870 0.126 0.000 1.097 229 L CA 1.466 56.411 54.840 0.175 0.000 0.764 229 L CB -0.614 41.566 42.059 0.202 0.000 0.900 229 L HN 0.320 nan 8.230 nan 0.000 0.436 230 K N 0.082 120.550 120.400 0.114 0.000 2.057 230 K HA -0.143 4.178 4.320 0.002 0.000 0.207 230 K C 1.922 178.577 176.600 0.091 0.000 1.049 230 K CA 1.499 57.841 56.287 0.091 0.000 0.931 230 K CB -0.185 32.361 32.500 0.078 0.000 0.714 230 K HN 0.445 nan 8.250 nan 0.000 0.440 231 M N 0.019 119.680 119.600 0.102 0.000 2.630 231 M HA 0.004 4.485 4.480 0.002 0.000 0.254 231 M C -0.422 175.973 176.300 0.159 0.000 1.092 231 M CA 0.592 55.970 55.300 0.131 0.000 1.087 231 M CB -0.723 31.977 32.600 0.167 0.000 1.453 231 M HN 0.115 nan 8.290 nan 0.000 0.509 232 N N 1.215 119.994 118.700 0.132 0.000 2.688 232 N HA -0.102 4.638 4.740 0.002 0.000 0.258 232 N C -2.437 173.182 175.510 0.181 0.000 1.016 232 N CA -0.526 52.613 53.050 0.148 0.000 0.747 232 N CB -1.194 37.374 38.487 0.135 0.000 0.895 232 N HN 0.328 nan 8.380 nan 0.000 0.543 233 P HA -0.022 nan 4.420 nan 0.000 0.270 233 P C 0.163 177.550 177.300 0.145 0.000 1.227 233 P CA 0.117 63.245 63.100 0.047 0.000 0.788 233 P CB 0.650 32.274 31.700 -0.126 0.000 0.926 234 D N -0.893 119.582 120.400 0.125 0.000 2.305 234 D HA 0.148 4.789 4.640 0.002 0.000 0.206 234 D C 0.991 177.335 176.300 0.073 0.000 0.974 234 D CA 0.922 55.060 54.000 0.230 0.000 0.871 234 D CB 0.523 41.458 40.800 0.224 0.000 0.947 234 D HN 0.584 nan 8.370 nan 0.000 0.516 235 G N 0.116 108.903 108.800 -0.021 0.000 2.466 235 G HA2 0.501 4.462 3.960 0.002 0.000 0.291 235 G HA3 0.501 4.462 3.960 0.002 0.000 0.291 235 G C -1.839 173.095 174.900 0.057 0.000 1.460 235 G CA -0.727 44.399 45.100 0.043 0.000 0.791 235 G HN -0.014 nan 8.290 nan 0.000 0.505 236 I N 0.186 120.804 120.570 0.079 0.000 2.545 236 I HA 0.580 4.751 4.170 0.002 0.000 0.292 236 I C -1.174 175.018 176.117 0.124 0.000 1.040 236 I CA -0.827 60.458 61.300 -0.026 0.000 1.068 236 I CB 2.350 40.137 38.000 -0.354 0.000 1.251 236 I HN 0.498 nan 8.210 nan 0.000 0.424 237 F N 6.972 126.936 119.950 0.023 0.000 2.495 237 F HA 0.701 5.229 4.527 0.002 0.000 0.327 237 F C -1.519 174.234 175.800 -0.079 0.000 1.103 237 F CA -0.686 57.300 58.000 -0.025 0.000 0.949 237 F CB 1.179 40.291 39.000 0.188 0.000 1.142 237 F HN 0.154 nan 8.300 nan 0.000 0.457 238 L N 6.149 126.604 121.223 -1.279 0.000 2.294 238 L HA 0.423 4.764 4.340 0.002 0.000 0.283 238 L C 0.230 176.336 176.870 -1.273 0.000 1.015 238 L CA -0.795 53.517 54.840 -0.879 0.000 0.831 238 L CB 1.309 43.153 42.059 -0.360 0.000 1.217 238 L HN 0.766 nan 8.230 nan 0.000 0.420 239 S N 2.451 117.693 115.700 -0.764 0.000 2.617 239 S HA 0.243 4.714 4.470 0.002 0.000 0.259 239 S C 0.220 174.802 174.600 -0.030 0.000 1.301 239 S CA -0.811 57.240 58.200 -0.250 0.000 0.984 239 S CB 0.645 63.867 63.200 0.037 0.000 0.954 239 S HN 0.721 nan 8.310 nan 0.000 0.572 240 N N 0.486 119.183 118.700 -0.006 0.000 2.347 240 N HA 0.547 5.288 4.740 0.002 0.000 0.253 240 N C 0.152 175.700 175.510 0.063 0.000 1.274 240 N CA -0.099 52.934 53.050 -0.027 0.000 0.941 240 N CB 0.192 38.679 38.487 0.001 0.000 1.200 240 N HN 1.069 nan 8.380 nan 0.000 0.514 241 G N -1.421 107.396 108.800 0.029 0.000 2.387 241 G HA2 0.385 4.346 3.960 0.002 0.000 0.294 241 G HA3 0.385 4.346 3.960 0.002 0.000 0.294 241 G C -3.293 171.607 174.900 0.000 0.000 1.509 241 G CA -0.881 44.242 45.100 0.038 0.000 0.806 241 G HN 0.455 nan 8.290 nan 0.000 0.546 242 P HA 0.456 nan 4.420 nan 0.000 0.275 242 P C 1.234 178.548 177.300 0.025 0.000 1.270 242 P CA 1.152 64.273 63.100 0.035 0.000 0.791 242 P CB 0.286 32.028 31.700 0.070 0.000 1.089 243 G N -0.371 108.480 108.800 0.086 0.000 2.606 243 G HA2 -0.235 3.726 3.960 0.002 0.000 0.285 243 G HA3 -0.235 3.726 3.960 0.002 0.000 0.285 243 G C -0.370 174.395 174.900 -0.224 0.000 1.311 243 G CA 0.070 45.208 45.100 0.063 0.000 0.922 243 G HN 0.690 nan 8.290 nan 0.000 0.559 244 D N 0.853 120.960 120.400 -0.489 0.000 2.382 244 D HA 0.363 5.004 4.640 0.002 0.000 0.245 244 D C -0.594 175.312 176.300 -0.657 0.000 1.120 244 D CA -1.329 52.019 54.000 -1.087 0.000 0.890 244 D CB 1.396 41.740 40.800 -0.759 0.000 1.201 244 D HN 0.064 nan 8.370 nan 0.000 0.433 245 P HA 0.114 nan 4.420 nan 0.000 0.245 245 P C 0.763 177.800 177.300 -0.438 0.000 1.199 245 P CA 0.218 63.017 63.100 -0.501 0.000 0.807 245 P CB 0.337 31.771 31.700 -0.443 0.000 1.002 246 A N 1.972 124.553 122.820 -0.397 0.000 1.902 246 A HA -0.075 4.246 4.320 0.002 0.000 0.217 246 A C -0.147 177.284 177.584 -0.256 0.000 1.181 246 A CA 1.772 53.635 52.037 -0.289 0.000 0.623 246 A CB -2.241 16.624 19.000 -0.225 0.000 0.818 246 A HN 0.214 nan 8.150 nan 0.000 0.443 247 P HA 0.027 nan 4.420 nan 0.000 0.233 247 P C -0.044 177.145 177.300 -0.185 0.000 1.167 247 P CA 0.435 63.435 63.100 -0.166 0.000 0.770 247 P CB -0.559 31.072 31.700 -0.115 0.000 0.837 248 C N 2.200 121.288 119.300 -0.354 0.000 3.183 248 C HA 0.072 4.533 4.460 0.002 0.000 0.545 248 C C 1.670 176.214 174.990 -0.743 0.000 1.044 248 C CA -0.760 57.839 59.018 -0.698 0.000 1.117 248 C CB -2.189 24.968 27.740 -0.970 0.000 1.393 248 C HN 0.339 nan 8.230 nan 0.000 0.611 249 D N 1.900 122.092 120.400 -0.348 0.000 2.126 249 D HA -0.304 4.337 4.640 0.002 0.000 0.190 249 D C 1.458 177.624 176.300 -0.223 0.000 1.001 249 D CA 2.062 55.939 54.000 -0.206 0.000 0.841 249 D CB -0.852 39.926 40.800 -0.036 0.000 0.949 249 D HN 0.686 nan 8.370 nan 0.000 0.446 250 Y N 0.576 120.819 120.300 -0.094 0.000 2.014 250 Y HA -0.168 4.383 4.550 0.002 0.000 0.272 250 Y C 2.838 178.674 175.900 -0.107 0.000 1.164 250 Y CA 1.251 59.311 58.100 -0.067 0.000 1.114 250 Y CB -1.292 37.166 38.460 -0.004 0.000 0.961 250 Y HN 0.086 nan 8.280 nan 0.000 0.489 251 A N 1.531 124.053 122.820 -0.497 0.000 1.883 251 A HA -0.161 4.160 4.320 0.002 0.000 0.217 251 A C 2.325 179.670 177.584 -0.399 0.000 1.186 251 A CA 2.188 53.981 52.037 -0.405 0.000 0.624 251 A CB -1.233 17.447 19.000 -0.534 0.000 0.822 251 A HN 0.639 nan 8.150 nan 0.000 0.444 252 I N -0.384 119.924 120.570 -0.435 0.000 2.194 252 I HA -0.272 3.899 4.170 0.002 0.000 0.246 252 I C 2.572 178.530 176.117 -0.266 0.000 1.093 252 I CA 2.014 63.113 61.300 -0.335 0.000 1.355 252 I CB -1.143 36.675 38.000 -0.305 0.000 1.046 252 I HN 0.292 nan 8.210 nan 0.000 0.413 253 T N 0.913 115.327 114.554 -0.234 0.000 2.708 253 T HA -0.142 4.209 4.350 0.002 0.000 0.266 253 T C 2.081 176.627 174.700 -0.257 0.000 1.037 253 T CA 1.558 63.542 62.100 -0.193 0.000 1.146 253 T CB -0.304 68.488 68.868 -0.126 0.000 0.865 253 T HN 0.502 nan 8.240 nan 0.000 0.435 254 A N 1.231 123.864 122.820 -0.311 0.000 1.858 254 A HA -0.028 4.293 4.320 0.002 0.000 0.216 254 A C 2.279 179.366 177.584 -0.829 0.000 1.190 254 A CA 1.321 53.023 52.037 -0.559 0.000 0.617 254 A CB -0.878 17.848 19.000 -0.457 0.000 0.827 254 A HN 0.519 nan 8.150 nan 0.000 0.443 255 I N -0.250 120.036 120.570 -0.474 0.000 2.194 255 I HA -0.383 3.788 4.170 0.002 0.000 0.246 255 I C 2.760 178.760 176.117 -0.195 0.000 1.093 255 I CA 1.796 62.970 61.300 -0.210 0.000 1.355 255 I CB -0.508 37.401 38.000 -0.152 0.000 1.046 255 I HN 0.455 nan 8.210 nan 0.000 0.413 256 Q N 0.425 120.086 119.800 -0.231 0.000 2.135 256 Q HA -0.263 4.078 4.340 0.002 0.000 0.204 256 Q C 2.208 178.118 176.000 -0.151 0.000 0.981 256 Q CA 1.546 57.251 55.803 -0.163 0.000 0.856 256 Q CB -0.098 28.549 28.738 -0.152 0.000 0.902 256 Q HN 0.346 nan 8.270 nan 0.000 0.425 257 K N 0.146 120.394 120.400 -0.253 0.000 2.001 257 K HA -0.113 4.208 4.320 0.002 0.000 0.208 257 K C 1.646 178.186 176.600 -0.099 0.000 1.048 257 K CA 1.277 57.435 56.287 -0.216 0.000 0.932 257 K CB -0.193 32.101 32.500 -0.344 0.000 0.715 257 K HN 0.064 nan 8.250 nan 0.000 0.437 258 F N 0.887 120.818 119.950 -0.032 0.000 2.154 258 F HA -0.164 4.364 4.527 0.002 0.000 0.301 258 F C 1.841 177.613 175.800 -0.047 0.000 1.087 258 F CA 0.876 58.856 58.000 -0.034 0.000 1.274 258 F CB -0.807 38.166 39.000 -0.045 0.000 1.009 258 F HN 0.005 nan 8.300 nan 0.000 0.485 259 L N -0.229 121.050 121.223 0.094 0.000 2.549 259 L HA -0.157 4.184 4.340 0.002 0.000 0.229 259 L C 1.427 178.310 176.870 0.022 0.000 1.158 259 L CA 1.118 55.977 54.840 0.033 0.000 0.842 259 L CB -0.432 41.617 42.059 -0.017 0.000 0.952 259 L HN 0.255 nan 8.230 nan 0.000 0.452 260 E N -1.449 118.768 120.200 0.029 0.000 2.460 260 E HA -0.016 4.335 4.350 0.002 0.000 0.200 260 E C 1.123 177.751 176.600 0.046 0.000 1.011 260 E CA 0.124 56.540 56.400 0.025 0.000 0.912 260 E CB 0.413 30.121 29.700 0.013 0.000 0.953 260 E HN 0.415 nan 8.360 nan 0.000 0.494 261 T N -1.488 113.105 114.554 0.066 0.000 2.865 261 T HA 0.119 4.470 4.350 0.002 0.000 0.302 261 T C 0.567 175.301 174.700 0.056 0.000 1.078 261 T CA -0.405 61.740 62.100 0.075 0.000 0.942 261 T CB 0.856 69.783 68.868 0.099 0.000 1.387 261 T HN -0.285 nan 8.240 nan 0.000 0.557 262 D N -0.631 119.806 120.400 0.061 0.000 2.469 262 D HA 0.345 4.986 4.640 0.002 0.000 0.215 262 D C 0.157 176.365 176.300 -0.153 0.000 1.154 262 D CA -0.269 53.768 54.000 0.061 0.000 0.832 262 D CB -0.074 40.838 40.800 0.188 0.000 1.008 262 D HN 0.514 nan 8.370 nan 0.000 0.506 263 I N 2.293 122.671 120.570 -0.321 0.000 2.588 263 I HA 0.149 4.320 4.170 0.002 0.000 0.283 263 I C -2.034 173.870 176.117 -0.355 0.000 1.119 263 I CA -1.482 59.417 61.300 -0.668 0.000 1.419 263 I CB 0.511 38.262 38.000 -0.415 0.000 1.394 263 I HN -0.270 nan 8.210 nan 0.000 0.562 264 P HA 0.226 nan 4.420 nan 0.000 0.276 264 P C -0.730 176.557 177.300 -0.022 0.000 1.230 264 P CA -0.128 62.934 63.100 -0.063 0.000 0.776 264 P CB 1.037 32.789 31.700 0.086 0.000 0.888 265 V N 4.114 123.971 119.914 -0.095 0.000 2.735 265 V HA 0.609 4.729 4.120 0.002 0.000 0.310 265 V C -0.764 175.079 176.094 -0.419 0.000 1.061 265 V CA -0.470 61.701 62.300 -0.215 0.000 0.913 265 V CB 1.737 33.467 31.823 -0.155 0.000 1.005 265 V HN 0.425 nan 8.190 nan 0.000 0.428 266 F N 2.628 122.051 119.950 -0.878 0.000 2.588 266 F HA 0.847 5.375 4.527 0.001 0.000 0.318 266 F C -0.029 175.329 175.800 -0.737 0.000 1.155 266 F CA -0.592 56.724 58.000 -1.141 0.000 0.967 266 F CB 1.812 39.676 39.000 -1.893 0.000 1.236 266 F HN 0.660 nan 8.300 nan 0.000 0.455 267 G N 5.550 113.724 108.800 -1.044 0.000 2.533 267 G HA2 0.729 4.690 3.960 0.002 0.000 0.304 267 G HA3 0.729 4.690 3.960 0.002 0.000 0.304 267 G C -1.885 172.465 174.900 -0.917 0.000 1.263 267 G CA -0.862 43.648 45.100 -0.984 0.000 0.964 267 G HN 0.685 nan 8.290 nan 0.000 0.479 268 I N 0.956 121.107 120.570 -0.699 0.000 2.533 268 I HA 0.366 4.537 4.170 0.002 0.000 0.290 268 I C 0.998 176.871 176.117 -0.405 0.000 1.056 268 I CA -0.218 60.787 61.300 -0.491 0.000 1.057 268 I CB 2.097 39.859 38.000 -0.396 0.000 1.240 268 I HN 0.875 nan 8.210 nan 0.000 0.423 269 S N 4.382 119.830 115.700 -0.419 0.000 4.157 269 S HA -0.340 4.131 4.470 0.002 0.000 0.539 269 S C 1.159 175.626 174.600 -0.220 0.000 1.854 269 S CA 2.252 60.240 58.200 -0.353 0.000 4.235 269 S CB -1.020 61.974 63.200 -0.345 0.000 0.383 269 S HN 0.719 nan 8.310 nan 0.000 0.457 270 L N 2.541 123.645 121.223 -0.197 0.000 1.994 270 L HA 0.207 4.548 4.340 0.002 0.000 0.208 270 L C 2.736 179.428 176.870 -0.297 0.000 1.071 270 L CA 2.948 57.656 54.840 -0.220 0.000 0.745 270 L CB -1.343 40.604 42.059 -0.187 0.000 0.892 270 L HN 0.760 nan 8.230 nan 0.000 0.431 271 G N -2.252 106.385 108.800 -0.273 0.000 2.479 271 G HA2 -0.372 3.589 3.960 0.002 0.000 0.220 271 G HA3 -0.372 3.589 3.960 0.002 0.000 0.220 271 G C 1.439 176.138 174.900 -0.336 0.000 1.115 271 G CA 1.090 45.998 45.100 -0.321 0.000 0.757 271 G HN 0.695 nan 8.290 nan 0.000 0.560 272 H N 0.071 118.905 119.070 -0.394 0.000 2.363 272 H HA 0.068 4.626 4.556 0.002 0.000 0.301 272 H C 2.542 177.698 175.328 -0.287 0.000 1.074 272 H CA 1.774 57.616 56.048 -0.343 0.000 1.354 272 H CB -0.079 29.483 29.762 -0.334 0.000 1.397 272 H HN 0.395 nan 8.280 nan 0.000 0.516 273 Q N 0.224 119.781 119.800 -0.405 0.000 2.084 273 Q HA -0.087 4.254 4.340 0.002 0.000 0.202 273 Q C 2.474 178.234 176.000 -0.400 0.000 0.978 273 Q CA 1.669 57.221 55.803 -0.418 0.000 0.844 273 Q CB -0.007 28.561 28.738 -0.284 0.000 0.898 273 Q HN 0.473 nan 8.270 nan 0.000 0.426 274 L N 0.249 121.228 121.223 -0.406 0.000 2.046 274 L HA -0.204 4.137 4.340 0.002 0.000 0.208 274 L C 2.381 179.043 176.870 -0.346 0.000 1.077 274 L CA 0.678 55.271 54.840 -0.412 0.000 0.747 274 L CB -0.521 41.233 42.059 -0.508 0.000 0.896 274 L HN 0.282 nan 8.230 nan 0.000 0.432 275 L N 0.180 121.200 121.223 -0.338 0.000 2.083 275 L HA -0.134 4.207 4.340 0.002 0.000 0.209 275 L C 2.531 179.241 176.870 -0.265 0.000 1.083 275 L CA 1.987 56.660 54.840 -0.279 0.000 0.752 275 L CB -0.653 41.243 42.059 -0.272 0.000 0.899 275 L HN 0.121 nan 8.230 nan 0.000 0.433 276 A N -0.356 122.260 122.820 -0.339 0.000 1.929 276 A HA -0.066 4.255 4.320 0.002 0.000 0.216 276 A C 2.183 179.630 177.584 -0.228 0.000 1.176 276 A CA 1.730 53.593 52.037 -0.290 0.000 0.628 276 A CB -0.837 17.940 19.000 -0.371 0.000 0.816 276 A HN 0.526 nan 8.150 nan 0.000 0.444 277 L N -0.577 120.496 121.223 -0.250 0.000 2.056 277 L HA -0.134 4.207 4.340 0.002 0.000 0.207 277 L C 2.919 179.675 176.870 -0.190 0.000 1.078 277 L CA 1.087 55.799 54.840 -0.214 0.000 0.749 277 L CB -0.567 41.348 42.059 -0.240 0.000 0.901 277 L HN 0.363 nan 8.230 nan 0.000 0.433 278 A N -1.133 121.563 122.820 -0.206 0.000 2.125 278 A HA -0.128 4.193 4.320 0.002 0.000 0.219 278 A C 2.379 179.882 177.584 -0.134 0.000 1.156 278 A CA 1.774 53.706 52.037 -0.175 0.000 0.671 278 A CB -0.371 18.521 19.000 -0.180 0.000 0.794 278 A HN 0.361 nan 8.150 nan 0.000 0.459 279 S N -2.498 113.124 115.700 -0.130 0.000 2.556 279 S HA 0.395 4.866 4.470 0.002 0.000 0.216 279 S C 1.334 175.885 174.600 -0.082 0.000 0.970 279 S CA 0.783 58.926 58.200 -0.095 0.000 0.912 279 S CB 0.464 63.613 63.200 -0.085 0.000 0.790 279 S HN 1.380 nan 8.310 nan 0.000 0.504 280 G N 0.811 109.554 108.800 -0.095 0.000 2.336 280 G HA2 -0.080 3.881 3.960 0.002 0.000 0.194 280 G HA3 -0.080 3.881 3.960 0.002 0.000 0.194 280 G C 0.247 175.099 174.900 -0.079 0.000 0.999 280 G CA -0.130 44.924 45.100 -0.078 0.000 0.669 280 G HN 0.699 nan 8.290 nan 0.000 0.482 281 A N 0.171 122.934 122.820 -0.094 0.000 2.250 281 A HA 0.804 5.125 4.320 0.002 0.000 0.283 281 A C 0.430 177.954 177.584 -0.101 0.000 1.206 281 A CA 0.124 52.106 52.037 -0.090 0.000 0.840 281 A CB 0.596 19.537 19.000 -0.098 0.000 1.220 281 A HN 0.260 nan 8.150 nan 0.000 0.505 282 K N -0.596 119.751 120.400 -0.089 0.000 2.352 282 K HA 0.633 4.954 4.320 0.002 0.000 0.240 282 K C -0.688 175.862 176.600 -0.084 0.000 1.017 282 K CA -0.337 55.899 56.287 -0.085 0.000 0.851 282 K CB 1.687 34.152 32.500 -0.059 0.000 1.261 282 K HN 0.888 nan 8.250 nan 0.000 0.451 283 T N -2.627 111.884 114.554 -0.072 0.000 2.916 283 T HA 0.715 5.066 4.350 0.002 0.000 0.292 283 T C -0.164 174.549 174.700 0.022 0.000 1.055 283 T CA -0.746 61.330 62.100 -0.040 0.000 1.009 283 T CB 1.363 70.186 68.868 -0.076 0.000 1.118 283 T HN 0.413 nan 8.240 nan 0.000 0.497 284 V N -1.118 118.840 119.914 0.072 0.000 3.078 284 V HA 0.743 4.864 4.120 0.002 0.000 0.311 284 V C -0.656 175.515 176.094 0.128 0.000 1.138 284 V CA -1.361 60.989 62.300 0.082 0.000 1.007 284 V CB 1.856 33.683 31.823 0.006 0.000 1.045 284 V HN 1.189 nan 8.190 nan 0.000 0.432 285 K N 2.600 123.016 120.400 0.026 0.000 2.211 285 K HA 0.608 4.929 4.320 0.002 0.000 0.275 285 K C -0.278 176.161 176.600 -0.269 0.000 1.024 285 K CA -0.627 55.469 56.287 -0.319 0.000 0.887 285 K CB 1.222 33.486 32.500 -0.392 0.000 1.084 285 K HN 0.827 nan 8.250 nan 0.000 0.463 286 M N 3.231 122.619 119.600 -0.353 0.000 2.202 286 M HA 0.062 4.543 4.480 0.002 0.000 0.316 286 M C 1.502 177.649 176.300 -0.256 0.000 1.138 286 M CA 0.153 55.272 55.300 -0.301 0.000 1.151 286 M CB 0.798 33.153 32.600 -0.409 0.000 1.422 286 M HN 0.653 nan 8.290 nan 0.000 0.471 287 K N 1.192 121.453 120.400 -0.231 0.000 2.044 287 K HA -0.186 4.135 4.320 0.002 0.000 0.210 287 K C 0.950 177.547 176.600 -0.006 0.000 1.049 287 K CA 2.224 58.440 56.287 -0.118 0.000 0.927 287 K CB 0.093 32.537 32.500 -0.094 0.000 0.713 287 K HN 0.723 nan 8.250 nan 0.000 0.443 288 F N -3.184 116.726 119.950 -0.067 0.000 2.975 288 F HA 0.409 4.937 4.527 0.002 0.000 0.366 288 F C 0.359 176.097 175.800 -0.104 0.000 1.071 288 F CA 0.066 58.033 58.000 -0.055 0.000 1.102 288 F CB 0.118 39.136 39.000 0.030 0.000 1.176 288 F HN 0.160 nan 8.300 nan 0.000 0.545 289 G N 1.433 110.035 108.800 -0.329 0.000 2.642 289 G HA2 -0.178 3.783 3.960 0.002 0.000 0.231 289 G HA3 -0.178 3.783 3.960 0.002 0.000 0.231 289 G C -1.095 173.534 174.900 -0.451 0.000 1.338 289 G CA -0.209 44.578 45.100 -0.521 0.000 0.883 289 G HN 0.830 nan 8.290 nan 0.000 0.570 290 H N 0.333 118.827 119.070 -0.961 0.000 2.887 290 H HA 0.537 5.094 4.556 0.002 0.000 0.300 290 H C -0.901 173.949 175.328 -0.797 0.000 1.038 290 H CA -0.580 55.065 56.048 -0.671 0.000 1.352 290 H CB 0.955 30.342 29.762 -0.625 0.000 1.473 290 H HN 0.591 nan 8.280 nan 0.000 0.503 291 H N 2.022 121.156 119.070 0.107 0.000 2.970 291 H HA 0.591 5.148 4.556 0.001 0.000 0.315 291 H C 0.131 175.554 175.328 0.159 0.000 0.992 291 H CA -0.648 55.472 56.048 0.119 0.000 1.363 291 H CB 1.828 31.649 29.762 0.098 0.000 1.532 291 H HN 0.904 nan 8.280 nan 0.000 0.514 292 G N 0.161 109.113 108.800 0.253 0.000 2.328 292 G HA2 0.391 4.352 3.960 0.002 0.000 0.295 292 G HA3 0.391 4.352 3.960 0.002 0.000 0.295 292 G C -0.067 174.949 174.900 0.192 0.000 1.413 292 G CA -0.290 44.952 45.100 0.238 0.000 0.817 292 G HN 0.643 nan 8.290 nan 0.000 0.546 293 G N -0.892 108.009 108.800 0.169 0.000 3.519 293 G HA2 0.345 4.306 3.960 0.002 0.000 0.269 293 G HA3 0.345 4.306 3.960 0.002 0.000 0.269 293 G C 0.499 175.473 174.900 0.124 0.000 1.028 293 G CA 0.652 45.832 45.100 0.134 0.000 0.809 293 G HN 0.941 nan 8.290 nan 0.000 0.521 294 N N -0.914 117.875 118.700 0.149 0.000 2.282 294 N HA 0.096 4.837 4.740 0.002 0.000 0.240 294 N C -0.368 175.131 175.510 -0.018 0.000 1.182 294 N CA -0.785 52.327 53.050 0.102 0.000 0.874 294 N CB -0.639 37.944 38.487 0.160 0.000 1.126 294 N HN 0.285 nan 8.380 nan 0.000 0.516 295 H N 2.357 121.340 119.070 -0.145 0.000 2.944 295 H HA 0.228 4.785 4.556 0.002 0.000 0.278 295 H C -2.174 172.872 175.328 -0.469 0.000 1.083 295 H CA -1.386 54.372 56.048 -0.484 0.000 1.479 295 H CB 0.871 30.464 29.762 -0.282 0.000 1.486 295 H HN 0.148 nan 8.280 nan 0.000 0.493 296 P HA 0.024 nan 4.420 nan 0.000 0.276 296 P C -1.001 176.260 177.300 -0.066 0.000 1.235 296 P CA -0.085 62.816 63.100 -0.332 0.000 0.772 296 P CB 1.373 32.845 31.700 -0.379 0.000 0.871 297 V N 4.237 124.187 119.914 0.059 0.000 2.623 297 V HA 0.324 4.445 4.120 0.002 0.000 0.304 297 V C 0.196 176.391 176.094 0.168 0.000 1.054 297 V CA -0.717 61.672 62.300 0.149 0.000 0.882 297 V CB 2.153 34.111 31.823 0.225 0.000 1.002 297 V HN 0.458 nan 8.190 nan 0.000 0.424 298 K N 2.888 123.386 120.400 0.164 0.000 2.156 298 K HA 0.315 4.636 4.320 0.002 0.000 0.271 298 K C -0.504 176.215 176.600 0.198 0.000 0.995 298 K CA -0.562 55.814 56.287 0.147 0.000 0.890 298 K CB 1.108 33.656 32.500 0.079 0.000 1.073 298 K HN 0.742 nan 8.250 nan 0.000 0.454 299 D N 5.194 125.689 120.400 0.159 0.000 2.453 299 D HA -0.024 4.617 4.640 0.002 0.000 0.223 299 D C 1.284 177.520 176.300 -0.107 0.000 1.183 299 D CA -0.272 53.712 54.000 -0.027 0.000 0.933 299 D CB 0.770 41.598 40.800 0.047 0.000 1.038 299 D HN 0.436 nan 8.370 nan 0.000 0.513 300 V N 2.072 121.902 119.914 -0.140 0.000 2.453 300 V HA -0.238 3.883 4.120 0.002 0.000 0.252 300 V C 1.719 177.760 176.094 -0.089 0.000 1.068 300 V CA 1.587 63.838 62.300 -0.081 0.000 1.070 300 V CB -0.522 31.265 31.823 -0.060 0.000 0.664 300 V HN 0.371 nan 8.190 nan 0.000 0.461 301 E N 0.340 120.457 120.200 -0.139 0.000 2.072 301 E HA -0.165 4.186 4.350 0.002 0.000 0.191 301 E C 2.208 178.757 176.600 -0.085 0.000 0.985 301 E CA 1.713 58.043 56.400 -0.116 0.000 0.801 301 E CB -0.093 29.515 29.700 -0.154 0.000 0.750 301 E HN 0.658 nan 8.360 nan 0.000 0.452 302 K N -0.281 120.072 120.400 -0.079 0.000 2.352 302 K HA 0.064 4.385 4.320 0.002 0.000 0.194 302 K C 0.160 176.743 176.600 -0.029 0.000 1.038 302 K CA 0.189 56.447 56.287 -0.049 0.000 1.023 302 K CB 0.452 32.927 32.500 -0.042 0.000 0.840 302 K HN -0.052 nan 8.250 nan 0.000 0.519 303 N N 0.490 119.174 118.700 -0.026 0.000 2.771 303 N HA -0.139 4.602 4.740 0.002 0.000 0.249 303 N C -1.380 174.133 175.510 0.005 0.000 1.069 303 N CA 0.771 53.816 53.050 -0.008 0.000 0.688 303 N CB -1.192 37.290 38.487 -0.008 0.000 0.928 303 N HN 0.097 nan 8.380 nan 0.000 0.551 304 V N -2.709 117.214 119.914 0.015 0.000 2.925 304 V HA 0.892 5.013 4.120 0.002 0.000 0.311 304 V C 0.143 176.267 176.094 0.050 0.000 1.104 304 V CA -0.875 61.441 62.300 0.027 0.000 0.954 304 V CB 2.409 34.245 31.823 0.021 0.000 1.022 304 V HN -0.007 nan 8.190 nan 0.000 0.427 305 V N 4.801 124.742 119.914 0.045 0.000 2.612 305 V HA 0.685 4.806 4.120 0.002 0.000 0.301 305 V C 0.202 176.327 176.094 0.053 0.000 1.046 305 V CA -0.498 61.834 62.300 0.053 0.000 0.946 305 V CB 1.533 33.374 31.823 0.031 0.000 1.003 305 V HN 1.040 nan 8.190 nan 0.000 0.459 306 M N 3.959 123.598 119.600 0.066 0.000 2.457 306 M HA 0.644 5.125 4.480 0.002 0.000 0.300 306 M C -1.579 174.755 176.300 0.056 0.000 1.141 306 M CA -0.780 54.558 55.300 0.063 0.000 0.901 306 M CB 2.464 35.103 32.600 0.066 0.000 1.687 306 M HN 0.200 nan 8.290 nan 0.000 0.449 307 I N 3.038 123.636 120.570 0.048 0.000 2.312 307 I HA 0.383 4.554 4.170 0.002 0.000 0.291 307 I C 0.458 176.625 176.117 0.083 0.000 1.031 307 I CA 0.107 61.429 61.300 0.036 0.000 1.293 307 I CB 0.847 38.862 38.000 0.025 0.000 1.403 307 I HN 0.880 nan 8.210 nan 0.000 0.484 308 T N 2.762 117.382 114.554 0.109 0.000 2.930 308 T HA 0.840 5.191 4.350 0.002 0.000 0.290 308 T C -0.237 174.561 174.700 0.164 0.000 1.052 308 T CA -0.907 61.294 62.100 0.169 0.000 1.017 308 T CB 2.201 71.222 68.868 0.255 0.000 1.137 308 T HN 0.611 nan 8.240 nan 0.000 0.511 309 A N 2.293 125.227 122.820 0.189 0.000 2.289 309 A HA 0.636 4.956 4.320 0.002 0.000 0.298 309 A C 0.025 177.700 177.584 0.151 0.000 1.208 309 A CA -0.652 51.477 52.037 0.153 0.000 0.845 309 A CB 0.279 19.366 19.000 0.145 0.000 1.125 309 A HN 0.751 nan 8.150 nan 0.000 0.517 310 Q N 1.222 121.087 119.800 0.109 0.000 2.413 310 Q HA 0.489 4.830 4.340 0.002 0.000 0.276 310 Q C -1.366 174.678 176.000 0.073 0.000 1.099 310 Q CA -0.788 55.095 55.803 0.132 0.000 0.814 310 Q CB 2.372 31.167 28.738 0.094 0.000 1.379 310 Q HN 0.734 nan 8.270 nan 0.000 0.436 311 N N 1.320 120.105 118.700 0.142 0.000 2.932 311 N HA 0.152 4.893 4.740 0.002 0.000 0.242 311 N C -2.243 173.385 175.510 0.197 0.000 1.351 311 N CA -0.249 52.864 53.050 0.104 0.000 0.785 311 N CB 0.352 38.781 38.487 -0.097 0.000 1.501 311 N HN 0.788 nan 8.380 nan 0.000 0.584 312 H N -1.029 117.945 119.070 -0.160 0.000 3.151 312 H HA 0.480 5.037 4.556 0.002 0.000 0.333 312 H C 0.032 175.234 175.328 -0.209 0.000 1.093 312 H CA -0.955 55.027 56.048 -0.111 0.000 1.342 312 H CB 0.769 30.469 29.762 -0.104 0.000 1.983 312 H HN 0.189 nan 8.280 nan 0.000 0.503 313 G N 1.831 110.588 108.800 -0.072 0.000 3.020 313 G HA2 0.216 4.177 3.960 0.002 0.000 0.217 313 G HA3 0.216 4.177 3.960 0.002 0.000 0.217 313 G C -0.570 174.030 174.900 -0.500 0.000 1.144 313 G CA -0.030 44.898 45.100 -0.287 0.000 0.760 313 G HN 0.344 nan 8.290 nan 0.000 0.548 314 F N 0.296 120.224 119.950 -0.036 0.000 2.507 314 F HA 0.772 5.300 4.527 0.002 0.000 0.327 314 F C 0.312 176.112 175.800 -0.001 0.000 1.068 314 F CA -1.004 56.973 58.000 -0.039 0.000 0.965 314 F CB 2.390 41.359 39.000 -0.052 0.000 1.192 314 F HN 0.068 nan 8.300 nan 0.000 0.476 315 A N 0.724 123.618 122.820 0.123 0.000 2.539 315 A HA 0.733 5.054 4.320 0.002 0.000 0.296 315 A C -1.617 175.972 177.584 0.009 0.000 1.073 315 A CA -0.775 51.292 52.037 0.050 0.000 0.700 315 A CB 1.250 20.243 19.000 -0.012 0.000 1.296 315 A HN 0.466 nan 8.150 nan 0.000 0.405 316 V N 2.391 122.294 119.914 -0.018 0.000 2.470 316 V HA 0.137 4.258 4.120 0.002 0.000 0.276 316 V C 0.202 176.279 176.094 -0.029 0.000 1.040 316 V CA -0.158 62.104 62.300 -0.063 0.000 1.008 316 V CB 0.903 32.644 31.823 -0.136 0.000 0.990 316 V HN 0.876 nan 8.190 nan 0.000 0.477 317 D N 3.766 124.145 120.400 -0.035 0.000 2.401 317 D HA -0.025 4.616 4.640 0.002 0.000 0.254 317 D C 1.116 177.406 176.300 -0.017 0.000 1.192 317 D CA 0.247 54.234 54.000 -0.022 0.000 0.885 317 D CB 1.078 41.864 40.800 -0.023 0.000 1.147 317 D HN 0.754 nan 8.370 nan 0.000 0.478 318 E N 2.991 123.190 120.200 -0.002 0.000 2.204 318 E HA -0.156 4.195 4.350 0.002 0.000 0.194 318 E C 1.511 178.111 176.600 -0.001 0.000 0.989 318 E CA 0.885 57.288 56.400 0.005 0.000 0.824 318 E CB 0.113 29.824 29.700 0.018 0.000 0.756 318 E HN 0.559 nan 8.360 nan 0.000 0.477 319 A N 0.326 123.143 122.820 -0.005 0.000 2.014 319 A HA -0.107 4.214 4.320 0.002 0.000 0.218 319 A C 2.318 179.895 177.584 -0.012 0.000 1.163 319 A CA 1.593 53.627 52.037 -0.006 0.000 0.652 319 A CB -0.697 18.300 19.000 -0.005 0.000 0.808 319 A HN 0.437 nan 8.150 nan 0.000 0.449 320 T N -2.653 111.889 114.554 -0.020 0.000 3.088 320 T HA 0.192 4.543 4.350 0.002 0.000 0.259 320 T C 0.472 175.154 174.700 -0.030 0.000 1.122 320 T CA -0.232 61.851 62.100 -0.027 0.000 1.095 320 T CB -0.635 68.210 68.868 -0.038 0.000 0.930 320 T HN 0.015 nan 8.240 nan 0.000 0.508 321 L N 3.994 125.201 121.223 -0.025 0.000 2.706 321 L HA 0.164 4.505 4.340 0.002 0.000 0.282 321 L C -1.627 175.231 176.870 -0.020 0.000 1.219 321 L CA -0.939 53.886 54.840 -0.024 0.000 0.935 321 L CB -0.363 41.691 42.059 -0.009 0.000 1.204 321 L HN 0.239 nan 8.230 nan 0.000 0.491 322 P HA 0.057 nan 4.420 nan 0.000 0.271 322 P C -0.018 177.277 177.300 -0.008 0.000 1.244 322 P CA -0.218 62.870 63.100 -0.021 0.000 0.793 322 P CB 0.581 32.265 31.700 -0.028 0.000 0.984 323 A N 0.879 123.696 122.820 -0.005 0.000 2.169 323 A HA -0.080 4.241 4.320 0.002 0.000 0.212 323 A C 1.537 179.128 177.584 0.011 0.000 1.153 323 A CA 0.846 52.885 52.037 0.003 0.000 0.756 323 A CB -1.389 17.611 19.000 0.001 0.000 0.813 323 A HN 0.784 nan 8.150 nan 0.000 0.471 324 N N -0.879 117.827 118.700 0.010 0.000 2.461 324 N HA 0.145 4.886 4.740 0.002 0.000 0.188 324 N C -0.121 175.412 175.510 0.038 0.000 1.134 324 N CA -0.016 53.047 53.050 0.022 0.000 0.878 324 N CB 0.048 38.543 38.487 0.013 0.000 0.972 324 N HN 0.329 nan 8.380 nan 0.000 0.456 325 L N 2.333 123.575 121.223 0.032 0.000 2.318 325 L HA 0.378 4.719 4.340 0.002 0.000 0.277 325 L C -0.268 176.637 176.870 0.059 0.000 1.008 325 L CA -0.996 53.873 54.840 0.048 0.000 0.846 325 L CB 1.269 43.337 42.059 0.015 0.000 1.220 325 L HN 0.296 nan 8.230 nan 0.000 0.423 326 R N 2.793 123.348 120.500 0.092 0.000 2.536 326 R HA 0.615 4.956 4.340 0.002 0.000 0.279 326 R C -0.880 175.476 176.300 0.093 0.000 1.001 326 R CA -0.773 55.371 56.100 0.073 0.000 1.027 326 R CB 1.347 31.678 30.300 0.050 0.000 1.096 326 R HN 0.194 nan 8.270 nan 0.000 0.502 327 V N 2.485 122.435 119.914 0.061 0.000 2.572 327 V HA 0.042 4.163 4.120 0.002 0.000 0.291 327 V C 1.211 177.330 176.094 0.041 0.000 1.039 327 V CA 0.490 62.830 62.300 0.066 0.000 1.055 327 V CB 1.118 32.966 31.823 0.042 0.000 0.969 327 V HN 1.136 nan 8.190 nan 0.000 0.482 328 T N 0.616 115.208 114.554 0.065 0.000 2.987 328 T HA 0.261 4.612 4.350 0.002 0.000 0.248 328 T C 0.348 174.779 174.700 -0.447 0.000 0.997 328 T CA 0.101 62.134 62.100 -0.113 0.000 1.013 328 T CB 0.194 69.089 68.868 0.045 0.000 1.077 328 T HN 0.685 nan 8.240 nan 0.000 0.483 329 H N -0.007 119.130 119.070 0.111 0.000 3.016 329 H HA 0.795 5.352 4.556 0.002 0.000 0.362 329 H C -1.257 174.113 175.328 0.069 0.000 1.233 329 H CA -0.956 55.160 56.048 0.113 0.000 1.124 329 H CB 1.831 31.721 29.762 0.213 0.000 1.850 329 H HN 0.083 nan 8.280 nan 0.000 0.549 330 K N 0.358 120.876 120.400 0.197 0.000 2.527 330 K HA 0.432 4.753 4.320 0.002 0.000 0.260 330 K C -0.853 175.827 176.600 0.134 0.000 0.937 330 K CA -0.988 55.376 56.287 0.128 0.000 0.826 330 K CB 2.892 35.450 32.500 0.096 0.000 1.359 330 K HN 0.520 nan 8.250 nan 0.000 0.434 331 S N 1.662 117.450 115.700 0.147 0.000 2.533 331 S HA 0.077 4.548 4.470 0.002 0.000 0.282 331 S C 0.768 175.469 174.600 0.169 0.000 1.304 331 S CA -0.448 57.885 58.200 0.221 0.000 1.063 331 S CB 0.286 63.730 63.200 0.405 0.000 0.881 331 S HN 0.524 nan 8.310 nan 0.000 0.493 332 L N 5.394 126.667 121.223 0.083 0.000 2.492 332 L HA 0.258 4.599 4.340 0.002 0.000 0.223 332 L C 1.448 178.395 176.870 0.129 0.000 1.132 332 L CA 0.980 55.853 54.840 0.055 0.000 0.850 332 L CB -0.882 41.174 42.059 -0.005 0.000 0.966 332 L HN 0.698 nan 8.230 nan 0.000 0.454 333 F N 0.674 120.580 119.950 -0.074 0.000 2.053 333 F HA -0.112 4.416 4.527 0.001 0.000 0.292 333 F C 1.988 177.786 175.800 -0.004 0.000 1.125 333 F CA 1.536 59.451 58.000 -0.140 0.000 1.193 333 F CB -0.741 38.007 39.000 -0.421 0.000 0.996 333 F HN 0.339 nan 8.300 nan 0.000 0.470 334 D N -2.742 117.828 120.400 0.283 0.000 2.469 334 D HA 0.251 4.892 4.640 0.002 0.000 0.213 334 D C 1.514 177.907 176.300 0.155 0.000 1.135 334 D CA 0.681 54.798 54.000 0.194 0.000 0.834 334 D CB 0.036 40.956 40.800 0.201 0.000 1.009 334 D HN 0.346 nan 8.370 nan 0.000 0.507 335 G N 0.696 109.596 108.800 0.165 0.000 2.162 335 G HA2 -0.318 3.643 3.960 0.002 0.000 0.260 335 G HA3 -0.318 3.643 3.960 0.002 0.000 0.260 335 G C 0.623 175.593 174.900 0.117 0.000 0.976 335 G CA 0.742 45.914 45.100 0.121 0.000 0.655 335 G HN 0.812 nan 8.290 nan 0.000 0.533 336 T N -1.406 113.242 114.554 0.156 0.000 2.795 336 T HA 0.493 4.844 4.350 0.002 0.000 0.314 336 T C 0.718 175.475 174.700 0.094 0.000 1.069 336 T CA -0.093 62.078 62.100 0.118 0.000 1.071 336 T CB 1.710 70.662 68.868 0.139 0.000 0.988 336 T HN 1.007 nan 8.240 nan 0.000 0.543 337 L N 1.897 123.154 121.223 0.057 0.000 2.455 337 L HA 0.221 4.562 4.340 0.002 0.000 0.272 337 L C 1.031 177.889 176.870 -0.020 0.000 1.174 337 L CA 0.643 55.512 54.840 0.047 0.000 0.869 337 L CB 0.348 42.444 42.059 0.060 0.000 1.130 337 L HN 0.718 nan 8.230 nan 0.000 0.474 338 Q N 3.454 123.226 119.800 -0.047 0.000 2.126 338 Q HA 0.401 4.742 4.340 0.002 0.000 0.233 338 Q C 0.002 175.776 176.000 -0.377 0.000 0.788 338 Q CA 0.485 56.112 55.803 -0.293 0.000 0.968 338 Q CB 1.557 30.169 28.738 -0.210 0.000 1.163 338 Q HN 0.826 nan 8.270 nan 0.000 0.471 339 G N 1.284 110.094 108.800 0.016 0.000 2.702 339 G HA2 0.587 4.548 3.960 0.002 0.000 0.296 339 G HA3 0.587 4.548 3.960 0.002 0.000 0.296 339 G C -1.130 173.984 174.900 0.357 0.000 1.463 339 G CA -0.559 44.685 45.100 0.240 0.000 0.890 339 G HN 0.066 nan 8.290 nan 0.000 0.534 340 I N -1.430 119.377 120.570 0.395 0.000 3.102 340 I HA 0.722 4.893 4.170 0.002 0.000 0.310 340 I C -1.706 174.628 176.117 0.362 0.000 1.246 340 I CA -1.156 60.333 61.300 0.316 0.000 0.979 340 I CB 2.931 41.061 38.000 0.217 0.000 1.267 340 I HN 0.571 nan 8.210 nan 0.000 0.451 341 H N 2.661 121.849 119.070 0.197 0.000 2.966 341 H HA 0.433 4.990 4.556 0.002 0.000 0.347 341 H C -1.111 174.291 175.328 0.123 0.000 1.048 341 H CA -0.668 55.504 56.048 0.207 0.000 1.295 341 H CB 2.531 32.396 29.762 0.172 0.000 1.744 341 H HN 0.558 nan 8.280 nan 0.000 0.513 342 R N 1.713 122.325 120.500 0.187 0.000 2.537 342 R HA 0.013 4.354 4.340 0.002 0.000 0.280 342 R C 1.273 177.735 176.300 0.270 0.000 1.058 342 R CA 0.486 56.684 56.100 0.164 0.000 1.057 342 R CB 0.675 31.018 30.300 0.072 0.000 0.973 342 R HN 0.794 nan 8.270 nan 0.000 0.438 343 T N -1.800 112.846 114.554 0.154 0.000 2.985 343 T HA -0.103 4.248 4.350 0.002 0.000 0.266 343 T C 0.886 175.642 174.700 0.093 0.000 1.076 343 T CA 1.159 63.326 62.100 0.113 0.000 1.135 343 T CB 0.077 68.983 68.868 0.062 0.000 0.890 343 T HN 0.559 nan 8.240 nan 0.000 0.480 344 D N 0.684 121.134 120.400 0.083 0.000 2.262 344 D HA 0.138 4.779 4.640 0.002 0.000 0.212 344 D C 1.046 177.390 176.300 0.073 0.000 0.964 344 D CA 0.647 54.685 54.000 0.063 0.000 0.875 344 D CB 0.059 40.884 40.800 0.041 0.000 0.996 344 D HN 0.292 nan 8.370 nan 0.000 0.497 345 K N -0.334 120.118 120.400 0.086 0.000 2.279 345 K HA 0.424 4.745 4.320 0.002 0.000 0.238 345 K C -2.538 174.128 176.600 0.111 0.000 1.084 345 K CA -1.878 54.455 56.287 0.078 0.000 0.885 345 K CB 1.103 33.627 32.500 0.041 0.000 1.319 345 K HN -0.179 nan 8.250 nan 0.000 0.494 346 P HA 0.283 nan 4.420 nan 0.000 0.208 346 P C -1.464 175.839 177.300 0.004 0.000 1.837 346 P CA -0.147 62.996 63.100 0.071 0.000 0.953 346 P CB 0.133 31.863 31.700 0.050 0.000 1.870 347 A N 2.019 124.798 122.820 -0.070 0.000 2.359 347 A HA 0.818 5.139 4.320 0.002 0.000 0.303 347 A C -0.935 176.537 177.584 -0.187 0.000 1.066 347 A CA -0.626 51.350 52.037 -0.101 0.000 0.730 347 A CB 1.219 20.166 19.000 -0.087 0.000 1.211 347 A HN 0.278 nan 8.150 nan 0.000 0.439 348 F N 0.530 120.294 119.950 -0.311 0.000 2.668 348 F HA 0.867 5.395 4.527 0.001 0.000 0.309 348 F C -0.370 175.496 175.800 0.110 0.000 1.117 348 F CA -0.429 57.473 58.000 -0.164 0.000 0.951 348 F CB 1.615 40.490 39.000 -0.209 0.000 1.323 348 F HN 0.737 nan 8.300 nan 0.000 0.451 349 S N 1.310 117.039 115.700 0.048 0.000 2.570 349 S HA 0.755 5.226 4.470 0.002 0.000 0.270 349 S C -1.966 172.736 174.600 0.169 0.000 1.149 349 S CA -0.715 57.481 58.200 -0.007 0.000 0.837 349 S CB 2.188 65.434 63.200 0.076 0.000 1.124 349 S HN 0.974 nan 8.310 nan 0.000 0.465 350 F N 1.313 121.108 119.950 -0.258 0.000 2.540 350 F HA 0.606 5.134 4.527 0.001 0.000 0.317 350 F C 1.057 176.429 175.800 -0.713 0.000 1.104 350 F CA -0.904 56.834 58.000 -0.437 0.000 0.913 350 F CB 2.478 41.344 39.000 -0.223 0.000 1.170 350 F HN 0.773 nan 8.300 nan 0.000 0.450 351 Q N 3.299 122.225 119.800 -1.456 0.000 2.123 351 Q HA 0.216 4.557 4.340 0.002 0.000 0.199 351 Q C 0.885 176.325 176.000 -0.935 0.000 0.966 351 Q CA 1.378 56.474 55.803 -1.178 0.000 0.845 351 Q CB -0.315 27.780 28.738 -1.071 0.000 0.907 351 Q HN 0.852 nan 8.270 nan 0.000 0.439 352 G N -1.027 107.079 108.800 -1.157 0.000 2.525 352 G HA2 0.190 4.151 3.960 0.002 0.000 0.287 352 G HA3 0.190 4.151 3.960 0.002 0.000 0.287 352 G C -0.962 174.016 174.900 0.129 0.000 1.350 352 G CA -0.558 44.368 45.100 -0.288 0.000 1.039 352 G HN 0.432 nan 8.290 nan 0.000 0.513 353 H N 0.760 119.949 119.070 0.198 0.000 2.700 353 H HA 0.176 4.733 4.556 0.002 0.000 0.269 353 H C -1.562 173.892 175.328 0.209 0.000 1.222 353 H CA -1.501 54.660 56.048 0.190 0.000 1.254 353 H CB 1.880 31.723 29.762 0.134 0.000 1.413 353 H HN 0.217 nan 8.280 nan 0.000 0.507 354 P HA -0.212 nan 4.420 nan 0.000 0.219 354 P C 1.585 179.108 177.300 0.371 0.000 1.146 354 P CA 1.112 64.281 63.100 0.115 0.000 0.808 354 P CB 0.364 31.931 31.700 -0.223 0.000 0.779 355 E N -0.259 120.222 120.200 0.468 0.000 2.435 355 E HA -0.002 4.348 4.350 0.002 0.000 0.195 355 E C 1.133 177.871 176.600 0.229 0.000 1.029 355 E CA 0.935 57.589 56.400 0.423 0.000 0.865 355 E CB -0.729 29.207 29.700 0.393 0.000 0.833 355 E HN 0.068 nan 8.360 nan 0.000 0.510 356 A N 1.093 124.070 122.820 0.261 0.000 5.308 356 A HA -0.344 3.977 4.320 0.002 0.000 0.321 356 A C 0.880 178.555 177.584 0.151 0.000 1.849 356 A CA 2.356 54.522 52.037 0.214 0.000 0.713 356 A CB -1.998 17.150 19.000 0.246 0.000 1.360 356 A HN 0.939 nan 8.150 nan 0.000 0.384 357 S N -0.239 115.535 115.700 0.124 0.000 3.391 357 S HA -0.021 4.450 4.470 0.002 0.000 0.458 357 S C -1.725 172.902 174.600 0.045 0.000 0.812 357 S CA 0.968 59.207 58.200 0.065 0.000 1.366 357 S CB -0.839 62.391 63.200 0.050 0.000 0.943 357 S HN 1.073 nan 8.310 nan 0.000 0.680 358 P HA 0.792 nan 4.420 nan 0.000 0.284 358 P C 0.645 177.991 177.300 0.078 0.000 1.292 358 P CA 0.711 63.831 63.100 0.034 0.000 0.800 358 P CB 0.754 32.457 31.700 0.005 0.000 1.188 359 G N -1.217 107.630 108.800 0.079 0.000 2.479 359 G HA2 0.012 3.973 3.960 0.002 0.000 0.686 359 G HA3 0.012 3.973 3.960 0.002 0.000 0.686 359 G C -3.117 171.861 174.900 0.129 0.000 1.295 359 G CA -0.916 44.242 45.100 0.096 0.000 0.922 359 G HN 0.538 nan 8.290 nan 0.000 0.582 360 P HA 0.193 nan 4.420 nan 0.000 0.265 360 P C 0.318 177.762 177.300 0.240 0.000 1.193 360 P CA 0.262 63.416 63.100 0.090 0.000 0.765 360 P CB -0.047 31.695 31.700 0.070 0.000 0.823 361 H N 0.473 119.587 119.070 0.074 0.000 2.547 361 H HA -0.026 4.532 4.556 0.002 0.000 0.274 361 H C 0.642 176.013 175.328 0.071 0.000 1.024 361 H CA -0.252 55.846 56.048 0.083 0.000 1.155 361 H CB 0.036 29.844 29.762 0.077 0.000 1.344 361 H HN 0.428 nan 8.280 nan 0.000 0.598 362 D N 1.421 121.924 120.400 0.171 0.000 2.149 362 D HA -0.142 4.499 4.640 0.002 0.000 0.198 362 D C 2.081 178.413 176.300 0.054 0.000 0.990 362 D CA 1.135 55.194 54.000 0.099 0.000 0.839 362 D CB -0.074 40.770 40.800 0.072 0.000 0.948 362 D HN 0.441 nan 8.370 nan 0.000 0.460 363 A N 0.251 123.093 122.820 0.037 0.000 2.251 363 A HA 0.381 4.702 4.320 0.002 0.000 0.209 363 A C 2.123 179.668 177.584 -0.065 0.000 1.187 363 A CA 0.906 52.873 52.037 -0.118 0.000 0.823 363 A CB -0.282 18.556 19.000 -0.268 0.000 0.846 363 A HN 0.156 nan 8.150 nan 0.000 0.486 364 A N 1.699 124.574 122.820 0.092 0.000 1.958 364 A HA -0.129 4.192 4.320 0.002 0.000 0.221 364 A C 0.128 177.836 177.584 0.207 0.000 1.178 364 A CA 2.016 54.184 52.037 0.217 0.000 0.642 364 A CB -1.531 17.560 19.000 0.151 0.000 0.816 364 A HN 0.483 nan 8.150 nan 0.000 0.453 365 P HA -0.083 nan 4.420 nan 0.000 0.228 365 P C 1.164 178.484 177.300 0.033 0.000 1.151 365 P CA 0.572 63.708 63.100 0.060 0.000 0.770 365 P CB -0.146 31.566 31.700 0.020 0.000 0.786 366 L N -2.010 119.188 121.223 -0.041 0.000 2.083 366 L HA -0.114 4.227 4.340 0.002 0.000 0.209 366 L C 2.317 179.148 176.870 -0.066 0.000 1.083 366 L CA 1.660 56.445 54.840 -0.092 0.000 0.752 366 L CB -1.229 40.674 42.059 -0.261 0.000 0.899 366 L HN -0.132 nan 8.230 nan 0.000 0.433 367 F N -0.010 119.925 119.950 -0.024 0.000 2.171 367 F HA -0.229 4.299 4.527 0.001 0.000 0.300 367 F C 2.323 178.132 175.800 0.015 0.000 1.090 367 F CA 1.347 59.345 58.000 -0.004 0.000 1.293 367 F CB -0.605 38.432 39.000 0.062 0.000 1.013 367 F HN 0.178 nan 8.300 nan 0.000 0.486 368 D N -1.165 119.359 120.400 0.206 0.000 2.182 368 D HA -0.239 4.402 4.640 0.002 0.000 0.201 368 D C 1.977 178.328 176.300 0.085 0.000 0.986 368 D CA 1.610 55.677 54.000 0.111 0.000 0.847 368 D CB -0.548 40.299 40.800 0.079 0.000 0.942 368 D HN 0.354 nan 8.370 nan 0.000 0.467 369 H N 0.459 119.490 119.070 -0.065 0.000 2.326 369 H HA -0.129 4.428 4.556 0.002 0.000 0.301 369 H C 1.852 177.124 175.328 -0.093 0.000 1.081 369 H CA 1.064 56.988 56.048 -0.206 0.000 1.334 369 H CB -0.622 28.819 29.762 -0.536 0.000 1.385 369 H HN -0.008 nan 8.280 nan 0.000 0.504 370 F N 1.385 121.206 119.950 -0.215 0.000 2.091 370 F HA -0.212 4.316 4.527 0.002 0.000 0.299 370 F C 2.244 177.950 175.800 -0.156 0.000 1.103 370 F CA 1.260 59.215 58.000 -0.075 0.000 1.228 370 F CB -0.928 38.017 39.000 -0.092 0.000 0.984 370 F HN 0.200 nan 8.300 nan 0.000 0.477 371 I N 0.462 120.990 120.570 -0.070 0.000 2.208 371 I HA -0.296 3.875 4.170 0.002 0.000 0.245 371 I C 2.394 178.377 176.117 -0.223 0.000 1.097 371 I CA 1.537 62.659 61.300 -0.297 0.000 1.363 371 I CB -1.340 36.544 38.000 -0.193 0.000 1.051 371 I HN 0.271 nan 8.210 nan 0.000 0.413 372 E N 0.582 120.718 120.200 -0.106 0.000 2.160 372 E HA -0.212 4.139 4.350 0.002 0.000 0.195 372 E C 2.392 178.948 176.600 -0.073 0.000 0.991 372 E CA 0.976 57.338 56.400 -0.064 0.000 0.810 372 E CB 0.020 29.723 29.700 0.005 0.000 0.742 372 E HN 0.461 nan 8.360 nan 0.000 0.466 373 L N 0.206 121.366 121.223 -0.105 0.000 2.044 373 L HA -0.144 4.196 4.340 0.002 0.000 0.205 373 L C 2.402 179.283 176.870 0.018 0.000 1.075 373 L CA 0.736 55.555 54.840 -0.036 0.000 0.747 373 L CB -0.301 41.751 42.059 -0.012 0.000 0.903 373 L HN 0.165 nan 8.230 nan 0.000 0.435 374 I N -0.024 120.509 120.570 -0.062 0.000 2.127 374 I HA -0.318 3.853 4.170 0.002 0.000 0.241 374 I C 2.483 178.559 176.117 -0.067 0.000 1.075 374 I CA 1.480 62.719 61.300 -0.102 0.000 1.334 374 I CB -0.272 37.459 38.000 -0.449 0.000 1.040 374 I HN 0.296 nan 8.210 nan 0.000 0.405 375 E N 0.429 120.520 120.200 -0.182 0.000 2.130 375 E HA -0.317 4.034 4.350 0.002 0.000 0.196 375 E C 2.085 178.701 176.600 0.026 0.000 0.998 375 E CA 1.726 58.093 56.400 -0.056 0.000 0.806 375 E CB -0.041 29.639 29.700 -0.034 0.000 0.738 375 E HN 0.593 nan 8.360 nan 0.000 0.459 376 Q N -0.925 118.896 119.800 0.036 0.000 2.424 376 Q HA -0.120 4.221 4.340 0.002 0.000 0.204 376 Q C 1.759 177.818 176.000 0.097 0.000 0.933 376 Q CA 0.528 56.364 55.803 0.056 0.000 0.929 376 Q CB -0.183 28.586 28.738 0.052 0.000 1.037 376 Q HN 0.466 nan 8.270 nan 0.000 0.511 377 Y N 1.093 121.392 120.300 -0.002 0.000 2.243 377 Y HA 0.048 4.598 4.550 0.002 0.000 0.293 377 Y C 1.999 177.915 175.900 0.026 0.000 1.124 377 Y CA 0.996 59.105 58.100 0.015 0.000 1.159 377 Y CB 0.255 38.723 38.460 0.014 0.000 1.008 377 Y HN -0.025 nan 8.280 nan 0.000 0.527 378 R N 0.426 120.870 120.500 -0.094 0.000 2.152 378 R HA -0.142 4.199 4.340 0.002 0.000 0.232 378 R C 2.149 178.392 176.300 -0.095 0.000 1.117 378 R CA 1.388 57.415 56.100 -0.121 0.000 0.981 378 R CB -0.170 30.164 30.300 0.056 0.000 0.870 378 R HN 0.249 nan 8.270 nan 0.000 0.451 379 K N -0.256 120.116 120.400 -0.047 0.000 2.283 379 K HA -0.035 4.286 4.320 0.002 0.000 0.202 379 K C 0.221 176.789 176.600 -0.053 0.000 1.048 379 K CA 0.891 57.163 56.287 -0.026 0.000 0.948 379 K CB 0.307 32.808 32.500 0.002 0.000 0.742 379 K HN 0.037 nan 8.250 nan 0.000 0.458 380 T N 0.000 114.489 114.554 -0.109 0.000 3.816 380 T HA 0.000 4.351 4.350 0.002 0.000 0.228 380 T CA 0.000 62.024 62.100 -0.127 0.000 1.349 380 T CB 0.000 68.832 68.868 -0.060 0.000 0.612 380 T HN 0.000 nan 8.240 nan 0.000 0.658