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 3n1c_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVRIYTLTLA PSLDSATITP QIYPEGKLRC TAPVFEPGGG GINVARAIAH DATA SEQUENCE LGGSATAIFP AGGATGEHLV SLLADENVPV ATVEAKDWTR QNLHVHVEAS DATA SEQUENCE GEQYRFVMPG AALNEDEFRQ LEEQVLEIES GAILVISGSL PPGVKLEKLT DATA SEQUENCE QLISAAQKQG IRCIVDSSGE ALSAALAIGN IELVKPNQKE LSALVNRELT DATA SEQUENCE QPDDVRKAAQ EIVNSGKAKR VVVSLGPQGA LGVDSENCIQ VVPPPVKSQS DATA SEQUENCE XXGAGDSMVG AMTLKLAENA SLEEMVRFGV AAGSAATLXX XXRLCSHDDT DATA SEQUENCE QKIYAYLSR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 V N 1.726 121.638 119.914 -0.004 0.000 3.051 2 V HA 0.541 4.660 4.120 -0.002 0.000 0.306 2 V C 0.266 176.360 176.094 -0.001 0.000 1.083 2 V CA -0.423 61.882 62.300 0.009 0.000 1.104 2 V CB 0.790 32.626 31.823 0.021 0.000 1.027 2 V HN 0.934 nan 8.190 nan 0.000 0.483 3 R N 2.097 122.604 120.500 0.012 0.000 2.643 3 R HA 0.567 4.906 4.340 -0.002 0.000 0.270 3 R C -0.565 175.703 176.300 -0.054 0.000 1.061 3 R CA -0.127 55.947 56.100 -0.044 0.000 1.107 3 R CB 0.524 30.819 30.300 -0.008 0.000 0.999 3 R HN 0.729 nan 8.270 nan 0.000 0.460 4 I N 2.464 122.902 120.570 -0.220 0.000 2.465 4 I HA 0.321 4.490 4.170 -0.002 0.000 0.291 4 I C -1.039 174.860 176.117 -0.363 0.000 1.014 4 I CA -0.750 60.458 61.300 -0.152 0.000 1.093 4 I CB 1.376 39.323 38.000 -0.089 0.000 1.267 4 I HN 0.430 nan 8.210 nan 0.000 0.431 5 Y N 2.567 122.870 120.300 0.006 0.000 2.536 5 Y HA 0.648 5.196 4.550 -0.002 0.000 0.347 5 Y C 0.350 176.258 175.900 0.013 0.000 1.000 5 Y CA -0.864 57.242 58.100 0.010 0.000 1.051 5 Y CB 2.394 40.855 38.460 0.003 0.000 1.259 5 Y HN 0.521 nan 8.280 nan 0.000 0.468 6 T N 0.108 114.766 114.554 0.174 0.000 2.907 6 T HA 0.725 5.074 4.350 -0.002 0.000 0.292 6 T C -1.720 173.053 174.700 0.122 0.000 1.043 6 T CA -0.792 61.376 62.100 0.114 0.000 1.003 6 T CB 1.755 70.663 68.868 0.067 0.000 1.084 6 T HN 0.530 nan 8.240 nan 0.000 0.483 7 L N 1.857 123.132 121.223 0.087 0.000 2.356 7 L HA 0.717 5.056 4.340 -0.002 0.000 0.277 7 L C -0.717 176.199 176.870 0.077 0.000 0.996 7 L CA -0.112 54.776 54.840 0.081 0.000 0.822 7 L CB 2.206 44.287 42.059 0.036 0.000 1.256 7 L HN 0.941 nan 8.230 nan 0.000 0.413 8 T N 6.426 121.046 114.554 0.109 0.000 2.912 8 T HA 0.346 4.695 4.350 -0.002 0.000 0.326 8 T C 1.275 176.040 174.700 0.109 0.000 1.080 8 T CA -0.295 61.853 62.100 0.080 0.000 1.000 8 T CB 0.700 69.581 68.868 0.022 0.000 1.008 8 T HN 0.567 nan 8.240 nan 0.000 0.473 9 L N 1.327 122.607 121.223 0.094 0.000 2.376 9 L HA 0.223 4.562 4.340 -0.002 0.000 0.219 9 L C 1.547 178.482 176.870 0.109 0.000 1.133 9 L CA 0.487 55.395 54.840 0.115 0.000 0.816 9 L CB 0.008 42.152 42.059 0.141 0.000 0.933 9 L HN 0.625 nan 8.230 nan 0.000 0.449 10 A N -0.146 122.722 122.820 0.081 0.000 3.030 10 A HA 0.534 4.852 4.320 -0.002 0.000 0.335 10 A C -2.485 175.121 177.584 0.036 0.000 1.089 10 A CA -1.155 50.923 52.037 0.067 0.000 0.807 10 A CB -0.069 18.966 19.000 0.059 0.000 1.099 10 A HN -0.101 nan 8.150 nan 0.000 0.474 11 P HA 0.356 nan 4.420 nan 0.000 0.274 11 P C 0.073 177.361 177.300 -0.021 0.000 1.260 11 P CA -0.102 62.967 63.100 -0.051 0.000 0.793 11 P CB 0.861 32.512 31.700 -0.081 0.000 1.048 12 S N 0.014 115.681 115.700 -0.055 0.000 2.543 12 S HA 0.442 4.911 4.470 -0.002 0.000 0.271 12 S C -1.581 173.005 174.600 -0.024 0.000 1.148 12 S CA -0.690 57.505 58.200 -0.010 0.000 0.914 12 S CB 0.280 63.483 63.200 0.006 0.000 1.096 12 S HN 0.280 nan 8.310 nan 0.000 0.471 13 L N 4.360 125.591 121.223 0.014 0.000 2.312 13 L HA 0.530 4.869 4.340 -0.002 0.000 0.287 13 L C -0.825 176.088 176.870 0.071 0.000 1.091 13 L CA 0.125 54.972 54.840 0.011 0.000 0.846 13 L CB 0.102 42.163 42.059 0.004 0.000 1.219 13 L HN 0.566 nan 8.230 nan 0.000 0.439 14 D N 2.727 123.153 120.400 0.043 0.000 2.351 14 D HA 0.310 4.949 4.640 -0.002 0.000 0.251 14 D C -0.168 176.163 176.300 0.051 0.000 1.137 14 D CA 0.324 54.352 54.000 0.046 0.000 0.879 14 D CB 1.155 41.954 40.800 -0.001 0.000 1.181 14 D HN 0.618 nan 8.370 nan 0.000 0.448 15 S N 0.362 116.072 115.700 0.016 0.000 2.482 15 S HA 0.841 5.309 4.470 -0.002 0.000 0.303 15 S C -0.561 173.986 174.600 -0.088 0.000 1.091 15 S CA -0.986 57.109 58.200 -0.174 0.000 1.057 15 S CB 2.087 65.152 63.200 -0.225 0.000 1.031 15 S HN 0.427 nan 8.310 nan 0.000 0.485 16 A N 1.674 124.406 122.820 -0.145 0.000 2.365 16 A HA 0.902 5.220 4.320 -0.002 0.000 0.318 16 A C -0.138 177.432 177.584 -0.023 0.000 1.091 16 A CA -0.749 51.287 52.037 -0.001 0.000 0.763 16 A CB 1.871 20.859 19.000 -0.020 0.000 1.248 16 A HN 0.954 nan 8.150 nan 0.000 0.442 17 T N 0.931 115.525 114.554 0.068 0.000 2.841 17 T HA 0.705 5.054 4.350 -0.002 0.000 0.296 17 T C -1.370 173.388 174.700 0.097 0.000 1.166 17 T CA -0.346 61.778 62.100 0.039 0.000 1.007 17 T CB 0.751 69.625 68.868 0.010 0.000 1.253 17 T HN 0.538 nan 8.240 nan 0.000 0.511 18 I N 1.627 122.241 120.570 0.074 0.000 2.608 18 I HA 0.588 4.757 4.170 -0.002 0.000 0.295 18 I C -0.360 175.800 176.117 0.071 0.000 1.049 18 I CA -0.782 60.584 61.300 0.111 0.000 1.063 18 I CB 2.461 40.526 38.000 0.108 0.000 1.248 18 I HN 0.526 nan 8.210 nan 0.000 0.424 19 T N 4.918 119.516 114.554 0.073 0.000 2.923 19 T HA 0.395 4.744 4.350 -0.002 0.000 0.311 19 T C -2.275 172.451 174.700 0.043 0.000 1.183 19 T CA -1.626 60.495 62.100 0.035 0.000 1.020 19 T CB 2.125 70.990 68.868 -0.007 0.000 1.165 19 T HN 0.204 nan 8.240 nan 0.000 0.482 20 P HA -0.011 nan 4.420 nan 0.000 0.214 20 P C -0.046 177.288 177.300 0.055 0.000 1.163 20 P CA 1.322 64.454 63.100 0.054 0.000 0.883 20 P CB 0.250 31.986 31.700 0.061 0.000 0.788 21 Q N -1.974 117.865 119.800 0.065 0.000 2.501 21 Q HA 0.576 4.914 4.340 -0.002 0.000 0.288 21 Q C -1.135 174.880 176.000 0.025 0.000 1.051 21 Q CA -0.896 54.962 55.803 0.091 0.000 0.788 21 Q CB 2.615 31.469 28.738 0.193 0.000 1.469 21 Q HN -0.040 nan 8.270 nan 0.000 0.416 22 I N 2.012 122.595 120.570 0.020 0.000 2.418 22 I HA 0.514 4.683 4.170 -0.002 0.000 0.287 22 I C -1.784 174.335 176.117 0.003 0.000 1.008 22 I CA -0.570 60.655 61.300 -0.124 0.000 1.104 22 I CB 0.805 38.656 38.000 -0.249 0.000 1.264 22 I HN 0.667 nan 8.210 nan 0.000 0.438 23 Y N 5.016 125.269 120.300 -0.077 0.000 2.638 23 Y HA 0.816 5.365 4.550 -0.001 0.000 0.335 23 Y C -2.998 172.868 175.900 -0.057 0.000 1.155 23 Y CA -2.611 55.455 58.100 -0.056 0.000 1.046 23 Y CB -0.093 38.345 38.460 -0.037 0.000 1.303 23 Y HN 0.289 nan 8.280 nan 0.000 0.460 24 P HA 0.318 nan 4.420 nan 0.000 0.277 24 P C -0.091 177.241 177.300 0.054 0.000 1.240 24 P CA 0.258 63.373 63.100 0.024 0.000 0.798 24 P CB 1.315 33.043 31.700 0.047 0.000 0.979 25 E N -0.228 119.960 120.200 -0.019 0.000 4.795 25 E HA -0.165 4.184 4.350 -0.002 0.000 0.162 25 E C 0.846 177.445 176.600 -0.003 0.000 1.142 25 E CA 2.126 58.526 56.400 0.000 0.000 2.419 25 E CB -1.950 27.773 29.700 0.038 0.000 1.740 25 E HN 0.662 nan 8.360 nan 0.000 0.493 26 G N 0.846 109.675 108.800 0.048 0.000 2.594 26 G HA2 0.347 4.306 3.960 -0.002 0.000 0.243 26 G HA3 0.347 4.306 3.960 -0.002 0.000 0.243 26 G C -0.612 174.235 174.900 -0.087 0.000 1.229 26 G CA 0.108 45.251 45.100 0.073 0.000 0.843 26 G HN 0.113 nan 8.290 nan 0.000 0.578 27 K N 0.898 121.275 120.400 -0.038 0.000 2.363 27 K HA 0.143 4.462 4.320 -0.002 0.000 0.289 27 K C -0.160 176.376 176.600 -0.106 0.000 1.063 27 K CA 0.104 56.347 56.287 -0.072 0.000 0.967 27 K CB 0.647 33.130 32.500 -0.030 0.000 0.987 27 K HN 0.237 nan 8.250 nan 0.000 0.473 28 L N 4.888 126.002 121.223 -0.182 0.000 2.283 28 L HA 0.222 4.560 4.340 -0.002 0.000 0.287 28 L C 0.529 177.343 176.870 -0.093 0.000 1.073 28 L CA -0.753 53.975 54.840 -0.187 0.000 0.822 28 L CB 0.220 42.117 42.059 -0.271 0.000 1.186 28 L HN 0.301 nan 8.230 nan 0.000 0.436 29 R N 2.313 122.786 120.500 -0.044 0.000 2.370 29 R HA 0.223 4.561 4.340 -0.002 0.000 0.309 29 R C -0.694 175.597 176.300 -0.015 0.000 1.059 29 R CA -0.145 55.943 56.100 -0.019 0.000 0.981 29 R CB 0.437 30.739 30.300 0.003 0.000 0.972 29 R HN 0.580 nan 8.270 nan 0.000 0.437 30 C N 1.997 121.288 119.300 -0.016 0.000 2.411 30 C HA 0.391 4.850 4.460 -0.002 0.000 0.330 30 C C 0.961 175.951 174.990 0.001 0.000 1.224 30 C CA -0.756 58.258 59.018 -0.006 0.000 1.770 30 C CB 1.601 29.331 27.740 -0.016 0.000 2.297 30 C HN 0.851 nan 8.230 nan 0.000 0.507 31 T N 0.595 115.154 114.554 0.009 0.000 2.802 31 T HA 0.441 4.790 4.350 -0.002 0.000 0.305 31 T C 0.382 175.079 174.700 -0.005 0.000 1.053 31 T CA -0.270 61.835 62.100 0.007 0.000 1.058 31 T CB 0.445 69.320 68.868 0.011 0.000 0.988 31 T HN 1.100 nan 8.240 nan 0.000 0.539 32 A N 3.015 125.835 122.820 -0.000 0.000 2.548 32 A HA 0.422 4.740 4.320 -0.002 0.000 0.247 32 A C -1.864 175.688 177.584 -0.052 0.000 1.067 32 A CA -1.068 50.967 52.037 -0.003 0.000 0.757 32 A CB -1.134 17.881 19.000 0.025 0.000 0.996 32 A HN 0.748 nan 8.150 nan 0.000 0.504 33 P HA 0.267 nan 4.420 nan 0.000 0.268 33 P C -0.673 176.379 177.300 -0.413 0.000 1.208 33 P CA -0.126 62.794 63.100 -0.300 0.000 0.777 33 P CB 0.594 32.019 31.700 -0.458 0.000 0.875 34 V N 3.253 122.919 119.914 -0.413 0.000 2.513 34 V HA 0.422 4.541 4.120 -0.002 0.000 0.299 34 V C -0.246 175.589 176.094 -0.431 0.000 1.035 34 V CA -0.337 61.785 62.300 -0.296 0.000 0.889 34 V CB 0.884 32.639 31.823 -0.112 0.000 0.988 34 V HN 0.341 nan 8.190 nan 0.000 0.440 35 F N 2.860 122.800 119.950 -0.016 0.000 2.450 35 F HA 0.710 5.237 4.527 -0.001 0.000 0.332 35 F C 0.424 176.167 175.800 -0.095 0.000 1.093 35 F CA -0.470 57.471 58.000 -0.098 0.000 1.003 35 F CB 1.662 40.508 39.000 -0.256 0.000 1.151 35 F HN 0.635 nan 8.300 nan 0.000 0.474 36 E N 1.517 121.756 120.200 0.064 0.000 2.412 36 E HA 0.536 4.885 4.350 -0.002 0.000 0.279 36 E C -3.248 173.338 176.600 -0.024 0.000 0.984 36 E CA -2.757 53.651 56.400 0.013 0.000 0.788 36 E CB 2.131 31.826 29.700 -0.008 0.000 1.277 36 E HN 0.103 nan 8.360 nan 0.000 0.455 37 P HA 0.267 nan 4.420 nan 0.000 0.271 37 P C -0.466 176.776 177.300 -0.096 0.000 1.216 37 P CA 0.102 63.150 63.100 -0.086 0.000 0.776 37 P CB 1.038 32.678 31.700 -0.099 0.000 0.881 38 G N 0.039 108.769 108.800 -0.116 0.000 2.798 38 G HA2 0.734 4.693 3.960 -0.002 0.000 0.286 38 G HA3 0.734 4.693 3.960 -0.002 0.000 0.286 38 G C -0.716 174.109 174.900 -0.126 0.000 1.389 38 G CA -0.703 44.339 45.100 -0.097 0.000 0.894 38 G HN 0.762 nan 8.290 nan 0.000 0.488 39 G N -2.096 106.653 108.800 -0.086 0.000 2.770 39 G HA2 0.418 4.377 3.960 -0.002 0.000 0.686 39 G HA3 0.418 4.377 3.960 -0.002 0.000 0.686 39 G C 0.927 175.783 174.900 -0.073 0.000 1.180 39 G CA 0.248 45.300 45.100 -0.079 0.000 0.767 39 G HN 1.772 nan 8.290 nan 0.000 0.646 40 G N 0.650 109.425 108.800 -0.042 0.000 2.587 40 G HA2 0.162 4.120 3.960 -0.002 0.000 0.217 40 G HA3 0.162 4.120 3.960 -0.002 0.000 0.217 40 G C 2.069 176.946 174.900 -0.038 0.000 1.240 40 G CA 2.231 47.312 45.100 -0.032 0.000 0.794 40 G HN 2.026 nan 8.290 nan 0.000 0.580 41 G N 0.653 109.439 108.800 -0.025 0.000 2.442 41 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.219 41 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.219 41 G C 1.822 176.698 174.900 -0.041 0.000 1.141 41 G CA 0.884 45.978 45.100 -0.011 0.000 0.763 41 G HN 0.458 nan 8.290 nan 0.000 0.554 42 I N 0.847 121.357 120.570 -0.101 0.000 2.252 42 I HA -0.158 4.010 4.170 -0.002 0.000 0.245 42 I C 2.483 178.525 176.117 -0.124 0.000 1.102 42 I CA 0.806 62.011 61.300 -0.158 0.000 1.385 42 I CB -0.162 37.646 38.000 -0.320 0.000 1.064 42 I HN 0.072 nan 8.210 nan 0.000 0.414 43 N N 0.425 119.058 118.700 -0.112 0.000 2.166 43 N HA -0.125 4.614 4.740 -0.002 0.000 0.186 43 N C 1.933 177.379 175.510 -0.106 0.000 1.019 43 N CA 1.102 54.087 53.050 -0.109 0.000 0.856 43 N CB -0.478 37.956 38.487 -0.088 0.000 0.993 43 N HN 0.162 nan 8.380 nan 0.000 0.426 44 V N 1.727 121.596 119.914 -0.075 0.000 2.287 44 V HA -0.232 3.887 4.120 -0.002 0.000 0.248 44 V C 2.451 178.504 176.094 -0.068 0.000 1.053 44 V CA 1.894 64.157 62.300 -0.060 0.000 1.027 44 V CB -0.997 30.808 31.823 -0.030 0.000 0.646 44 V HN 0.303 nan 8.190 nan 0.000 0.447 45 A N -0.098 122.685 122.820 -0.061 0.000 1.902 45 A HA -0.234 4.085 4.320 -0.002 0.000 0.217 45 A C 2.364 179.889 177.584 -0.099 0.000 1.181 45 A CA 1.921 53.924 52.037 -0.057 0.000 0.623 45 A CB -0.470 18.515 19.000 -0.025 0.000 0.818 45 A HN 0.541 nan 8.150 nan 0.000 0.443 46 R N -0.512 119.898 120.500 -0.150 0.000 2.066 46 R HA -0.024 4.315 4.340 -0.002 0.000 0.232 46 R C 2.536 178.560 176.300 -0.460 0.000 1.131 46 R CA 1.163 57.102 56.100 -0.268 0.000 0.955 46 R CB -0.523 29.616 30.300 -0.267 0.000 0.851 46 R HN 0.494 nan 8.270 nan 0.000 0.432 47 A N 1.507 124.127 122.820 -0.333 0.000 1.883 47 A HA -0.187 4.132 4.320 -0.002 0.000 0.217 47 A C 2.190 179.696 177.584 -0.130 0.000 1.186 47 A CA 1.445 53.326 52.037 -0.260 0.000 0.624 47 A CB -0.631 18.284 19.000 -0.141 0.000 0.822 47 A HN 0.209 nan 8.150 nan 0.000 0.444 48 I N -0.357 120.163 120.570 -0.082 0.000 2.264 48 I HA -0.311 3.858 4.170 -0.002 0.000 0.248 48 I C 2.922 179.048 176.117 0.014 0.000 1.111 48 I CA 1.052 62.345 61.300 -0.012 0.000 1.382 48 I CB -0.274 37.715 38.000 -0.018 0.000 1.060 48 I HN 0.390 nan 8.210 nan 0.000 0.418 49 A N 0.029 122.835 122.820 -0.023 0.000 1.930 49 A HA -0.226 4.093 4.320 -0.002 0.000 0.217 49 A C 2.078 179.756 177.584 0.156 0.000 1.175 49 A CA 1.507 53.568 52.037 0.040 0.000 0.627 49 A CB -0.771 18.242 19.000 0.021 0.000 0.815 49 A HN 0.393 nan 8.150 nan 0.000 0.443 50 H N -0.101 118.990 119.070 0.035 0.000 2.421 50 H HA 0.020 4.575 4.556 -0.002 0.000 0.298 50 H C 1.581 176.986 175.328 0.129 0.000 1.087 50 H CA 1.179 57.259 56.048 0.055 0.000 1.330 50 H CB -0.399 29.381 29.762 0.029 0.000 1.388 50 H HN 0.416 nan 8.280 nan 0.000 0.526 51 L N -0.597 120.775 121.223 0.250 0.000 2.627 51 L HA 0.153 4.491 4.340 -0.002 0.000 0.233 51 L C 1.388 178.456 176.870 0.330 0.000 1.144 51 L CA 0.529 55.542 54.840 0.287 0.000 0.892 51 L CB 0.059 42.231 42.059 0.189 0.000 1.039 51 L HN 0.444 nan 8.230 nan 0.000 0.442 52 G N -0.320 108.610 108.800 0.216 0.000 2.176 52 G HA2 -0.223 3.735 3.960 -0.002 0.000 0.253 52 G HA3 -0.223 3.735 3.960 -0.002 0.000 0.253 52 G C 0.527 175.470 174.900 0.071 0.000 0.979 52 G CA -0.111 45.061 45.100 0.120 0.000 0.641 52 G HN 0.517 nan 8.290 nan 0.000 0.530 53 G N -0.813 108.027 108.800 0.067 0.000 2.537 53 G HA2 0.628 4.586 3.960 -0.002 0.000 0.297 53 G HA3 0.628 4.586 3.960 -0.002 0.000 0.297 53 G C -0.186 174.715 174.900 0.003 0.000 1.310 53 G CA 0.560 45.675 45.100 0.025 0.000 1.027 53 G HN 1.035 nan 8.290 nan 0.000 0.505 54 S N -1.376 114.309 115.700 -0.026 0.000 2.594 54 S HA 0.694 5.162 4.470 -0.002 0.000 0.296 54 S C -0.469 174.078 174.600 -0.087 0.000 1.124 54 S CA -0.206 57.965 58.200 -0.049 0.000 1.011 54 S CB 1.133 64.299 63.200 -0.056 0.000 1.016 54 S HN 1.337 nan 8.310 nan 0.000 0.485 55 A N 3.353 126.121 122.820 -0.087 0.000 2.398 55 A HA 0.702 5.021 4.320 -0.002 0.000 0.301 55 A C -0.420 177.103 177.584 -0.101 0.000 1.041 55 A CA -0.650 51.314 52.037 -0.121 0.000 0.711 55 A CB 1.379 20.335 19.000 -0.072 0.000 1.240 55 A HN 0.605 nan 8.150 nan 0.000 0.420 56 T N 2.391 116.846 114.554 -0.165 0.000 2.743 56 T HA 0.530 4.878 4.350 -0.002 0.000 0.293 56 T C 0.407 175.158 174.700 0.085 0.000 0.945 56 T CA 0.316 62.392 62.100 -0.040 0.000 1.030 56 T CB 0.980 69.820 68.868 -0.045 0.000 0.912 56 T HN 1.076 nan 8.240 nan 0.000 0.483 57 A N 4.744 127.646 122.820 0.137 0.000 2.309 57 A HA 0.614 4.932 4.320 -0.002 0.000 0.290 57 A C 0.053 177.820 177.584 0.305 0.000 1.206 57 A CA -0.608 51.568 52.037 0.232 0.000 0.850 57 A CB -0.187 18.964 19.000 0.252 0.000 1.118 57 A HN 0.887 nan 8.150 nan 0.000 0.523 58 I N 3.440 124.160 120.570 0.250 0.000 2.336 58 I HA 0.639 4.807 4.170 -0.002 0.000 0.292 58 I C -0.505 175.751 176.117 0.231 0.000 0.991 58 I CA -0.265 61.106 61.300 0.118 0.000 1.227 58 I CB 0.834 38.862 38.000 0.047 0.000 1.366 58 I HN 0.718 nan 8.210 nan 0.000 0.466 59 F N 5.267 125.210 119.950 -0.011 0.000 2.744 59 F HA 0.652 5.177 4.527 -0.003 0.000 0.311 59 F C -3.288 172.503 175.800 -0.013 0.000 1.144 59 F CA -2.765 55.229 58.000 -0.011 0.000 0.938 59 F CB 0.699 39.698 39.000 -0.002 0.000 1.292 59 F HN 0.065 nan 8.300 nan 0.000 0.444 60 P HA 0.525 nan 4.420 nan 0.000 0.285 60 P C -1.247 176.159 177.300 0.177 0.000 1.259 60 P CA -0.193 62.954 63.100 0.077 0.000 0.794 60 P CB 1.496 33.255 31.700 0.100 0.000 0.940 61 A N 2.743 125.595 122.820 0.055 0.000 2.343 61 A HA 0.770 5.089 4.320 -0.002 0.000 0.308 61 A C -0.187 177.385 177.584 -0.019 0.000 1.092 61 A CA -0.613 51.471 52.037 0.079 0.000 0.751 61 A CB 1.198 20.235 19.000 0.062 0.000 1.203 61 A HN 0.554 nan 8.150 nan 0.000 0.452 62 G N 0.786 109.554 108.800 -0.053 0.000 2.643 62 G HA2 0.723 4.682 3.960 -0.002 0.000 0.305 62 G HA3 0.723 4.682 3.960 -0.002 0.000 0.305 62 G C 0.313 174.917 174.900 -0.495 0.000 1.387 62 G CA 0.328 45.337 45.100 -0.151 0.000 0.982 62 G HN 2.202 nan 8.290 nan 0.000 0.501 63 G N 0.584 108.890 108.800 -0.823 0.000 2.645 63 G HA2 0.201 4.159 3.960 -0.002 0.000 0.246 63 G HA3 0.201 4.159 3.960 -0.002 0.000 0.246 63 G C 1.379 175.489 174.900 -1.318 0.000 1.322 63 G CA 0.564 44.533 45.100 -1.884 0.000 0.898 63 G HN 1.911 nan 8.290 nan 0.000 0.573 64 A N -1.525 120.246 122.820 -1.748 0.000 1.968 64 A HA 0.177 4.496 4.320 -0.002 0.000 0.217 64 A C 2.721 180.103 177.584 -0.337 0.000 1.169 64 A CA 3.240 54.877 52.037 -0.667 0.000 0.638 64 A CB -1.059 17.775 19.000 -0.277 0.000 0.812 64 A HN 2.198 nan 8.150 nan 0.000 0.446 65 T N -2.460 111.919 114.554 -0.291 0.000 2.777 65 T HA 0.000 4.349 4.350 -0.002 0.000 0.266 65 T C 1.956 176.625 174.700 -0.052 0.000 1.040 65 T CA 1.485 63.564 62.100 -0.035 0.000 1.141 65 T CB -1.003 67.929 68.868 0.107 0.000 0.868 65 T HN 0.379 nan 8.240 nan 0.000 0.444 66 G N 1.264 109.984 108.800 -0.135 0.000 2.440 66 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.218 66 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.218 66 G C 1.519 176.402 174.900 -0.029 0.000 1.154 66 G CA 0.802 45.871 45.100 -0.053 0.000 0.767 66 G HN 0.608 nan 8.290 nan 0.000 0.552 67 E N -0.643 119.490 120.200 -0.112 0.000 2.077 67 E HA -0.174 4.175 4.350 -0.002 0.000 0.193 67 E C 2.289 178.887 176.600 -0.003 0.000 0.989 67 E CA 0.774 57.128 56.400 -0.077 0.000 0.800 67 E CB -0.183 29.432 29.700 -0.141 0.000 0.746 67 E HN 0.417 nan 8.360 nan 0.000 0.452 68 H N 0.817 119.814 119.070 -0.123 0.000 2.290 68 H HA -0.164 4.390 4.556 -0.002 0.000 0.298 68 H C 2.201 177.493 175.328 -0.060 0.000 1.087 68 H CA 1.570 57.547 56.048 -0.119 0.000 1.291 68 H CB -0.445 29.199 29.762 -0.197 0.000 1.369 68 H HN 0.144 nan 8.280 nan 0.000 0.492 69 L N 0.299 121.583 121.223 0.101 0.000 2.013 69 L HA -0.154 4.185 4.340 -0.002 0.000 0.212 69 L C 2.623 179.554 176.870 0.101 0.000 1.073 69 L CA 1.524 56.390 54.840 0.043 0.000 0.753 69 L CB -0.972 41.098 42.059 0.019 0.000 0.890 69 L HN 0.117 nan 8.230 nan 0.000 0.432 70 V N -0.977 119.024 119.914 0.144 0.000 2.343 70 V HA -0.272 3.846 4.120 -0.002 0.000 0.247 70 V C 2.779 178.934 176.094 0.102 0.000 1.051 70 V CA 1.845 64.242 62.300 0.161 0.000 1.036 70 V CB -0.796 31.090 31.823 0.104 0.000 0.654 70 V HN 0.677 nan 8.190 nan 0.000 0.451 71 S N -0.502 115.245 115.700 0.079 0.000 2.382 71 S HA -0.140 4.329 4.470 -0.002 0.000 0.228 71 S C 1.955 176.603 174.600 0.081 0.000 1.027 71 S CA 1.529 59.765 58.200 0.060 0.000 0.991 71 S CB -0.318 62.898 63.200 0.027 0.000 0.823 71 S HN 0.505 nan 8.310 nan 0.000 0.469 72 L N 0.780 122.071 121.223 0.114 0.000 2.017 72 L HA -0.084 4.255 4.340 -0.002 0.000 0.208 72 L C 2.425 179.335 176.870 0.067 0.000 1.073 72 L CA 1.264 56.162 54.840 0.097 0.000 0.745 72 L CB -0.505 41.602 42.059 0.079 0.000 0.894 72 L HN 0.342 nan 8.230 nan 0.000 0.432 73 L N -0.744 120.518 121.223 0.065 0.000 2.201 73 L HA -0.146 4.193 4.340 -0.002 0.000 0.212 73 L C 2.795 179.702 176.870 0.062 0.000 1.105 73 L CA 0.755 55.632 54.840 0.061 0.000 0.775 73 L CB -0.658 41.453 42.059 0.086 0.000 0.913 73 L HN 0.233 nan 8.230 nan 0.000 0.440 74 A N 0.147 123.004 122.820 0.061 0.000 1.877 74 A HA -0.216 4.102 4.320 -0.002 0.000 0.216 74 A C 1.863 179.470 177.584 0.039 0.000 1.186 74 A CA 1.886 53.950 52.037 0.045 0.000 0.620 74 A CB -0.461 18.560 19.000 0.036 0.000 0.822 74 A HN 0.342 nan 8.150 nan 0.000 0.443 75 D N -0.138 120.288 120.400 0.042 0.000 2.310 75 D HA -0.081 4.558 4.640 -0.002 0.000 0.212 75 D C 1.327 177.651 176.300 0.041 0.000 0.965 75 D CA 0.984 55.007 54.000 0.039 0.000 0.879 75 D CB -0.240 40.587 40.800 0.045 0.000 0.921 75 D HN 0.670 nan 8.370 nan 0.000 0.510 76 E N 0.162 120.390 120.200 0.048 0.000 2.474 76 E HA 0.037 4.386 4.350 -0.002 0.000 0.195 76 E C -0.142 176.489 176.600 0.052 0.000 1.039 76 E CA -0.187 56.247 56.400 0.057 0.000 0.881 76 E CB 0.200 29.941 29.700 0.068 0.000 0.970 76 E HN 0.092 nan 8.360 nan 0.000 0.486 77 N N 0.075 118.799 118.700 0.040 0.000 2.741 77 N HA -0.152 4.586 4.740 -0.002 0.000 0.251 77 N C -0.658 174.870 175.510 0.031 0.000 1.112 77 N CA 0.584 53.653 53.050 0.032 0.000 0.750 77 N CB -1.684 36.819 38.487 0.027 0.000 1.119 77 N HN -0.005 nan 8.380 nan 0.000 0.561 78 V N 1.714 121.650 119.914 0.037 0.000 2.408 78 V HA 0.241 4.360 4.120 -0.002 0.000 0.267 78 V C -1.678 174.442 176.094 0.044 0.000 1.047 78 V CA -1.082 61.237 62.300 0.032 0.000 0.937 78 V CB 1.085 32.925 31.823 0.029 0.000 0.999 78 V HN -0.036 nan 8.190 nan 0.000 0.472 79 P HA 0.274 nan 4.420 nan 0.000 0.271 79 P C -0.656 176.681 177.300 0.062 0.000 1.216 79 P CA 0.112 63.229 63.100 0.028 0.000 0.771 79 P CB 0.856 32.555 31.700 -0.002 0.000 0.864 80 V N -0.601 119.349 119.914 0.060 0.000 3.102 80 V HA 0.965 5.084 4.120 -0.002 0.000 0.312 80 V C -1.002 175.075 176.094 -0.028 0.000 1.135 80 V CA -1.508 60.834 62.300 0.070 0.000 1.022 80 V CB 1.971 33.860 31.823 0.110 0.000 1.056 80 V HN 0.565 nan 8.190 nan 0.000 0.436 81 A N 1.964 124.719 122.820 -0.109 0.000 2.457 81 A HA 0.812 5.131 4.320 -0.002 0.000 0.283 81 A C -0.084 177.300 177.584 -0.332 0.000 1.166 81 A CA 0.041 51.988 52.037 -0.151 0.000 0.740 81 A CB 0.800 19.769 19.000 -0.052 0.000 1.181 81 A HN 1.617 nan 8.150 nan 0.000 0.446 82 T N -0.741 113.588 114.554 -0.374 0.000 2.895 82 T HA 0.715 5.064 4.350 -0.002 0.000 0.283 82 T C -0.372 174.164 174.700 -0.273 0.000 1.014 82 T CA -0.700 61.098 62.100 -0.503 0.000 1.037 82 T CB 1.561 70.116 68.868 -0.522 0.000 1.006 82 T HN 0.519 nan 8.240 nan 0.000 0.468 83 V N 2.519 122.287 119.914 -0.244 0.000 2.459 83 V HA 0.371 4.490 4.120 -0.002 0.000 0.295 83 V C 0.152 176.185 176.094 -0.101 0.000 1.029 83 V CA -0.932 61.287 62.300 -0.135 0.000 0.874 83 V CB 1.544 33.310 31.823 -0.095 0.000 0.985 83 V HN 0.883 nan 8.190 nan 0.000 0.438 84 E N 3.338 123.495 120.200 -0.073 0.000 2.299 84 E HA 0.472 4.821 4.350 -0.002 0.000 0.272 84 E C 0.045 176.632 176.600 -0.021 0.000 1.043 84 E CA 0.118 56.486 56.400 -0.053 0.000 0.895 84 E CB 1.538 31.209 29.700 -0.049 0.000 1.011 84 E HN 0.793 nan 8.360 nan 0.000 0.432 85 A N 3.634 126.449 122.820 -0.009 0.000 2.330 85 A HA 0.317 4.635 4.320 -0.002 0.000 0.329 85 A C 1.087 178.699 177.584 0.047 0.000 1.135 85 A CA -0.586 51.468 52.037 0.029 0.000 0.817 85 A CB 1.403 20.433 19.000 0.051 0.000 1.269 85 A HN 0.591 nan 8.150 nan 0.000 0.469 86 K N 0.167 120.616 120.400 0.080 0.000 1.995 86 K HA -0.070 4.248 4.320 -0.002 0.000 0.207 86 K C -0.024 176.701 176.600 0.209 0.000 1.041 86 K CA 0.949 57.309 56.287 0.122 0.000 0.942 86 K CB -0.194 32.367 32.500 0.103 0.000 0.731 86 K HN 0.779 nan 8.250 nan 0.000 0.439 87 D N 0.317 120.827 120.400 0.182 0.000 2.458 87 D HA -0.068 4.571 4.640 -0.002 0.000 0.243 87 D C -0.791 175.696 176.300 0.312 0.000 1.146 87 D CA 0.069 54.208 54.000 0.230 0.000 0.877 87 D CB 0.313 41.202 40.800 0.149 0.000 1.176 87 D HN 0.027 nan 8.370 nan 0.000 0.461 88 W N 2.563 123.886 121.300 0.038 0.000 2.210 88 W HA 0.103 4.764 4.660 0.001 0.000 0.330 88 W C 0.951 177.501 176.519 0.051 0.000 1.334 88 W CA -0.446 56.925 57.345 0.043 0.000 1.227 88 W CB -0.183 29.299 29.460 0.037 0.000 1.178 88 W HN 0.201 nan 8.180 nan 0.000 0.560 89 T N 5.013 119.672 114.554 0.175 0.000 2.905 89 T HA 0.029 4.378 4.350 -0.002 0.000 0.299 89 T C 0.701 175.495 174.700 0.157 0.000 1.024 89 T CA -0.197 61.981 62.100 0.129 0.000 1.151 89 T CB -0.024 68.886 68.868 0.070 0.000 0.987 89 T HN 0.345 nan 8.240 nan 0.000 0.535 90 R N 2.970 123.546 120.500 0.127 0.000 2.738 90 R HA 0.246 4.585 4.340 -0.002 0.000 0.268 90 R C -0.061 176.307 176.300 0.114 0.000 1.062 90 R CA -0.541 55.631 56.100 0.120 0.000 1.158 90 R CB 0.562 30.919 30.300 0.095 0.000 1.046 90 R HN 0.594 nan 8.270 nan 0.000 0.493 91 Q N 1.710 121.583 119.800 0.122 0.000 2.320 91 Q HA 0.265 4.604 4.340 -0.002 0.000 0.268 91 Q C -1.460 174.612 176.000 0.120 0.000 1.023 91 Q CA -0.781 55.101 55.803 0.131 0.000 0.744 91 Q CB 1.367 30.206 28.738 0.169 0.000 1.246 91 Q HN 0.619 nan 8.270 nan 0.000 0.462 92 N N 2.447 121.214 118.700 0.111 0.000 2.495 92 N HA 0.434 5.173 4.740 -0.002 0.000 0.280 92 N C -1.275 174.318 175.510 0.139 0.000 1.168 92 N CA -0.428 52.696 53.050 0.124 0.000 0.978 92 N CB 1.234 39.784 38.487 0.105 0.000 1.191 92 N HN 0.490 nan 8.380 nan 0.000 0.497 93 L N 1.123 122.462 121.223 0.193 0.000 2.349 93 L HA 0.350 4.689 4.340 -0.002 0.000 0.278 93 L C -0.952 176.090 176.870 0.287 0.000 0.996 93 L CA -0.598 54.369 54.840 0.211 0.000 0.825 93 L CB 0.946 43.114 42.059 0.183 0.000 1.243 93 L HN 0.621 nan 8.230 nan 0.000 0.412 94 H N 3.929 123.070 119.070 0.118 0.000 2.504 94 H HA 0.702 5.257 4.556 -0.003 0.000 0.322 94 H C -1.526 173.878 175.328 0.127 0.000 1.055 94 H CA -0.631 55.476 56.048 0.099 0.000 1.231 94 H CB 1.374 31.160 29.762 0.040 0.000 1.417 94 H HN 0.442 nan 8.280 nan 0.000 0.472 95 V N 5.882 125.744 119.914 -0.086 0.000 2.357 95 V HA 0.123 4.241 4.120 -0.002 0.000 0.284 95 V C -0.365 175.725 176.094 -0.008 0.000 1.018 95 V CA -0.722 61.608 62.300 0.051 0.000 0.841 95 V CB 0.757 32.679 31.823 0.164 0.000 0.991 95 V HN 0.850 nan 8.190 nan 0.000 0.437 96 H N 4.052 123.132 119.070 0.018 0.000 2.604 96 H HA 0.584 5.139 4.556 -0.002 0.000 0.306 96 H C -0.703 174.662 175.328 0.063 0.000 1.075 96 H CA -0.326 55.748 56.048 0.042 0.000 1.357 96 H CB 1.443 31.262 29.762 0.094 0.000 1.426 96 H HN 0.439 nan 8.280 nan 0.000 0.470 97 V N 6.311 126.028 119.914 -0.328 0.000 2.383 97 V HA 0.041 4.160 4.120 -0.002 0.000 0.275 97 V C 1.044 177.006 176.094 -0.220 0.000 1.036 97 V CA -0.258 61.949 62.300 -0.155 0.000 0.889 97 V CB 1.275 33.083 31.823 -0.024 0.000 0.985 97 V HN 0.969 nan 8.190 nan 0.000 0.459 98 E N 3.674 123.869 120.200 -0.008 0.000 2.051 98 E HA -0.183 4.165 4.350 -0.002 0.000 0.192 98 E C 2.236 178.854 176.600 0.030 0.000 0.991 98 E CA 1.434 57.874 56.400 0.068 0.000 0.799 98 E CB -0.050 29.709 29.700 0.098 0.000 0.748 98 E HN 0.872 nan 8.360 nan 0.000 0.449 99 A N 1.085 123.918 122.820 0.021 0.000 1.940 99 A HA -0.201 4.117 4.320 -0.002 0.000 0.219 99 A C 2.265 179.856 177.584 0.012 0.000 1.176 99 A CA 2.156 54.207 52.037 0.024 0.000 0.631 99 A CB -0.367 18.653 19.000 0.033 0.000 0.814 99 A HN 0.335 nan 8.150 nan 0.000 0.446 100 S N -3.438 112.257 115.700 -0.009 0.000 2.505 100 S HA 0.419 4.887 4.470 -0.002 0.000 0.216 100 S C 1.452 176.025 174.600 -0.045 0.000 1.018 100 S CA 1.121 59.312 58.200 -0.015 0.000 0.911 100 S CB 0.172 63.373 63.200 0.001 0.000 0.818 100 S HN 1.935 nan 8.310 nan 0.000 0.497 101 G N 1.129 109.866 108.800 -0.105 0.000 2.184 101 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.264 101 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.264 101 G C -0.192 174.575 174.900 -0.222 0.000 0.975 101 G CA 0.333 45.359 45.100 -0.124 0.000 0.642 101 G HN 0.619 nan 8.290 nan 0.000 0.536 102 E N 0.240 120.302 120.200 -0.229 0.000 2.390 102 E HA 0.485 4.834 4.350 -0.002 0.000 0.261 102 E C 0.444 176.863 176.600 -0.300 0.000 1.076 102 E CA 0.113 56.373 56.400 -0.233 0.000 0.905 102 E CB 0.440 30.029 29.700 -0.185 0.000 0.984 102 E HN 0.515 nan 8.360 nan 0.000 0.427 103 Q N 1.538 121.128 119.800 -0.350 0.000 2.353 103 Q HA 0.372 4.711 4.340 -0.002 0.000 0.268 103 Q C -1.458 174.188 176.000 -0.590 0.000 1.045 103 Q CA -0.650 54.938 55.803 -0.357 0.000 0.811 103 Q CB 1.626 30.247 28.738 -0.195 0.000 1.305 103 Q HN 0.448 nan 8.270 nan 0.000 0.447 104 Y N 0.592 120.655 120.300 -0.395 0.000 2.364 104 Y HA 0.476 5.025 4.550 -0.002 0.000 0.340 104 Y C -0.294 175.259 175.900 -0.579 0.000 0.975 104 Y CA -0.845 56.984 58.100 -0.452 0.000 1.089 104 Y CB 1.696 39.938 38.460 -0.364 0.000 1.192 104 Y HN 0.337 nan 8.280 nan 0.000 0.454 105 R N 3.548 123.742 120.500 -0.509 0.000 2.371 105 R HA 0.433 4.772 4.340 -0.002 0.000 0.312 105 R C -1.828 174.217 176.300 -0.425 0.000 0.980 105 R CA -0.532 55.376 56.100 -0.320 0.000 0.867 105 R CB 0.888 31.118 30.300 -0.117 0.000 1.163 105 R HN 0.479 nan 8.270 nan 0.000 0.492 106 F N 2.522 122.501 119.950 0.047 0.000 2.350 106 F HA 0.278 4.805 4.527 -0.001 0.000 0.365 106 F C 0.259 176.083 175.800 0.041 0.000 1.122 106 F CA -0.943 57.080 58.000 0.038 0.000 1.139 106 F CB 1.353 40.368 39.000 0.025 0.000 1.220 106 F HN 0.087 nan 8.300 nan 0.000 0.499 107 V N 5.528 125.532 119.914 0.150 0.000 2.294 107 V HA 0.259 4.377 4.120 -0.002 0.000 0.272 107 V C 0.388 176.542 176.094 0.100 0.000 1.027 107 V CA -0.807 61.554 62.300 0.102 0.000 0.823 107 V CB 0.498 32.354 31.823 0.055 0.000 1.030 107 V HN 0.613 nan 8.190 nan 0.000 0.457 108 M N 5.403 125.063 119.600 0.101 0.000 2.157 108 M HA 0.403 4.881 4.480 -0.002 0.000 0.304 108 M C -2.278 174.063 176.300 0.068 0.000 1.171 108 M CA -2.239 53.110 55.300 0.083 0.000 1.157 108 M CB -0.585 32.064 32.600 0.081 0.000 1.403 108 M HN 0.209 nan 8.290 nan 0.000 0.473 109 P HA 0.210 nan 4.420 nan 0.000 0.275 109 P C 0.116 177.453 177.300 0.062 0.000 1.228 109 P CA -0.206 62.928 63.100 0.055 0.000 0.786 109 P CB 0.225 31.954 31.700 0.049 0.000 0.927 110 G N 1.575 110.412 108.800 0.060 0.000 2.559 110 G HA2 0.326 4.285 3.960 -0.002 0.000 0.235 110 G HA3 0.326 4.285 3.960 -0.002 0.000 0.235 110 G C 0.036 174.983 174.900 0.078 0.000 1.266 110 G CA -0.090 45.051 45.100 0.069 0.000 0.847 110 G HN 0.659 nan 8.290 nan 0.000 0.583 111 A N 0.849 123.724 122.820 0.092 0.000 2.483 111 A HA 0.568 4.886 4.320 -0.002 0.000 0.238 111 A C 1.132 178.773 177.584 0.094 0.000 1.070 111 A CA 0.406 52.505 52.037 0.103 0.000 0.770 111 A CB -0.040 19.037 19.000 0.127 0.000 1.008 111 A HN 2.006 nan 8.150 nan 0.000 0.497 112 A N 1.254 124.127 122.820 0.088 0.000 2.483 112 A HA 0.513 4.832 4.320 -0.002 0.000 0.238 112 A C -0.086 177.550 177.584 0.088 0.000 1.070 112 A CA 0.153 52.236 52.037 0.076 0.000 0.770 112 A CB -0.068 18.970 19.000 0.064 0.000 1.008 112 A HN 0.864 nan 8.150 nan 0.000 0.497 113 L N 2.891 124.165 121.223 0.086 0.000 2.376 113 L HA 0.289 4.628 4.340 -0.002 0.000 0.275 113 L C 0.502 177.424 176.870 0.088 0.000 0.987 113 L CA -0.609 54.295 54.840 0.106 0.000 0.828 113 L CB 1.502 43.654 42.059 0.157 0.000 1.249 113 L HN 1.056 nan 8.230 nan 0.000 0.409 114 N N 2.060 120.809 118.700 0.082 0.000 2.364 114 N HA 0.125 4.864 4.740 -0.002 0.000 0.264 114 N C 0.129 175.689 175.510 0.084 0.000 1.263 114 N CA -0.822 52.266 53.050 0.063 0.000 0.959 114 N CB 1.173 39.691 38.487 0.053 0.000 1.204 114 N HN 0.457 nan 8.380 nan 0.000 0.550 115 E N 0.443 120.677 120.200 0.057 0.000 2.110 115 E HA -0.173 4.175 4.350 -0.002 0.000 0.193 115 E C 1.047 177.717 176.600 0.117 0.000 0.988 115 E CA 1.324 57.767 56.400 0.071 0.000 0.804 115 E CB -0.374 29.347 29.700 0.034 0.000 0.745 115 E HN 0.600 nan 8.360 nan 0.000 0.458 116 D N 0.868 121.317 120.400 0.082 0.000 2.144 116 D HA -0.113 4.525 4.640 -0.002 0.000 0.200 116 D C 1.793 178.137 176.300 0.073 0.000 0.978 116 D CA 0.819 54.860 54.000 0.068 0.000 0.833 116 D CB -0.123 40.703 40.800 0.044 0.000 0.961 116 D HN 0.331 nan 8.370 nan 0.000 0.470 117 E N -0.229 120.024 120.200 0.089 0.000 2.076 117 E HA -0.073 4.276 4.350 -0.002 0.000 0.190 117 E C 1.792 178.446 176.600 0.091 0.000 0.979 117 E CA 0.188 56.632 56.400 0.073 0.000 0.807 117 E CB -0.150 29.597 29.700 0.078 0.000 0.761 117 E HN 0.172 nan 8.360 nan 0.000 0.454 118 F N 2.047 122.002 119.950 0.009 0.000 2.069 118 F HA -0.224 4.301 4.527 -0.003 0.000 0.298 118 F C 2.484 178.284 175.800 0.001 0.000 1.113 118 F CA 1.749 59.754 58.000 0.009 0.000 1.214 118 F CB -0.001 39.006 39.000 0.012 0.000 0.978 118 F HN -0.177 nan 8.300 nan 0.000 0.474 119 R N 0.405 121.014 120.500 0.182 0.000 2.112 119 R HA -0.274 4.065 4.340 -0.002 0.000 0.242 119 R C 2.177 178.452 176.300 -0.042 0.000 1.137 119 R CA 2.461 58.602 56.100 0.068 0.000 0.944 119 R CB -0.687 29.662 30.300 0.082 0.000 0.857 119 R HN 0.463 nan 8.270 nan 0.000 0.435 120 Q N 0.194 119.970 119.800 -0.039 0.000 2.084 120 Q HA -0.156 4.183 4.340 -0.002 0.000 0.202 120 Q C 2.396 178.324 176.000 -0.120 0.000 0.978 120 Q CA 1.727 57.490 55.803 -0.066 0.000 0.844 120 Q CB -0.114 28.595 28.738 -0.048 0.000 0.898 120 Q HN 0.425 nan 8.270 nan 0.000 0.426 121 L N 0.524 121.645 121.223 -0.170 0.000 2.017 121 L HA -0.232 4.107 4.340 -0.002 0.000 0.208 121 L C 2.538 179.244 176.870 -0.274 0.000 1.073 121 L CA 1.429 56.132 54.840 -0.227 0.000 0.745 121 L CB -0.417 41.471 42.059 -0.286 0.000 0.894 121 L HN 0.316 nan 8.230 nan 0.000 0.432 122 E N 0.386 120.365 120.200 -0.370 0.000 2.085 122 E HA -0.264 4.085 4.350 -0.002 0.000 0.194 122 E C 1.965 178.467 176.600 -0.163 0.000 0.994 122 E CA 1.485 57.708 56.400 -0.294 0.000 0.801 122 E CB 0.052 29.591 29.700 -0.269 0.000 0.743 122 E HN 0.498 nan 8.360 nan 0.000 0.453 123 E N -0.032 120.092 120.200 -0.127 0.000 2.153 123 E HA -0.236 4.113 4.350 -0.002 0.000 0.194 123 E C 2.147 178.683 176.600 -0.107 0.000 0.988 123 E CA 1.022 57.367 56.400 -0.093 0.000 0.811 123 E CB -0.026 29.633 29.700 -0.068 0.000 0.746 123 E HN 0.205 nan 8.360 nan 0.000 0.466 124 Q N 0.475 120.201 119.800 -0.123 0.000 2.084 124 Q HA -0.134 4.205 4.340 -0.002 0.000 0.202 124 Q C 2.121 178.023 176.000 -0.163 0.000 0.978 124 Q CA 1.166 56.894 55.803 -0.126 0.000 0.844 124 Q CB 0.010 28.677 28.738 -0.118 0.000 0.898 124 Q HN 0.099 nan 8.270 nan 0.000 0.426 125 V N 0.297 120.110 119.914 -0.168 0.000 2.343 125 V HA -0.228 3.891 4.120 -0.002 0.000 0.247 125 V C 1.885 177.866 176.094 -0.188 0.000 1.051 125 V CA 1.533 63.721 62.300 -0.186 0.000 1.036 125 V CB -0.445 31.288 31.823 -0.151 0.000 0.654 125 V HN 0.397 nan 8.190 nan 0.000 0.451 126 L N -0.357 120.781 121.223 -0.141 0.000 2.599 126 L HA 0.025 4.364 4.340 -0.002 0.000 0.230 126 L C 2.102 178.902 176.870 -0.116 0.000 1.141 126 L CA 0.418 55.190 54.840 -0.113 0.000 0.877 126 L CB -0.367 41.646 42.059 -0.077 0.000 1.009 126 L HN 0.314 nan 8.230 nan 0.000 0.447 127 E N 0.473 120.585 120.200 -0.147 0.000 2.371 127 E HA 0.075 4.423 4.350 -0.002 0.000 0.194 127 E C 0.691 177.184 176.600 -0.179 0.000 1.012 127 E CA 0.077 56.397 56.400 -0.135 0.000 0.860 127 E CB 0.215 29.839 29.700 -0.126 0.000 0.811 127 E HN 0.347 nan 8.360 nan 0.000 0.502 128 I N 2.932 123.332 120.570 -0.285 0.000 2.618 128 I HA -0.047 4.122 4.170 -0.002 0.000 0.284 128 I C 0.881 176.905 176.117 -0.155 0.000 1.146 128 I CA -0.255 60.821 61.300 -0.374 0.000 1.425 128 I CB 0.420 38.097 38.000 -0.539 0.000 1.383 128 I HN 0.130 nan 8.210 nan 0.000 0.562 129 E N 6.029 126.190 120.200 -0.065 0.000 2.373 129 E HA 0.075 4.424 4.350 -0.002 0.000 0.263 129 E C -0.259 176.340 176.600 -0.001 0.000 1.073 129 E CA -0.474 55.919 56.400 -0.012 0.000 0.894 129 E CB 1.011 30.728 29.700 0.027 0.000 1.008 129 E HN 0.460 nan 8.360 nan 0.000 0.420 130 S N 0.644 116.343 115.700 -0.001 0.000 2.558 130 S HA 0.311 4.780 4.470 -0.002 0.000 0.293 130 S C 1.166 175.777 174.600 0.018 0.000 1.292 130 S CA 1.076 59.278 58.200 0.004 0.000 1.063 130 S CB -0.594 62.608 63.200 0.002 0.000 0.831 130 S HN 0.965 nan 8.310 nan 0.000 0.499 131 G N 2.601 111.413 108.800 0.020 0.000 2.217 131 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.246 131 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.246 131 G C 0.330 175.257 174.900 0.045 0.000 0.990 131 G CA 0.172 45.289 45.100 0.027 0.000 0.627 131 G HN 1.407 nan 8.290 nan 0.000 0.522 132 A N -0.109 122.751 122.820 0.067 0.000 2.346 132 A HA 0.731 5.049 4.320 -0.002 0.000 0.252 132 A C 0.413 178.063 177.584 0.111 0.000 1.089 132 A CA 0.134 52.244 52.037 0.122 0.000 0.797 132 A CB 0.362 19.504 19.000 0.235 0.000 1.047 132 A HN 0.792 nan 8.150 nan 0.000 0.494 133 I N 0.554 121.207 120.570 0.138 0.000 2.377 133 I HA 0.346 4.515 4.170 -0.002 0.000 0.293 133 I C -0.801 175.408 176.117 0.154 0.000 0.987 133 I CA -0.501 60.862 61.300 0.105 0.000 1.185 133 I CB 1.591 39.630 38.000 0.065 0.000 1.341 133 I HN 0.521 nan 8.210 nan 0.000 0.455 134 L N 8.105 129.391 121.223 0.105 0.000 2.325 134 L HA 0.519 4.858 4.340 -0.002 0.000 0.281 134 L C -0.895 176.017 176.870 0.070 0.000 1.004 134 L CA -0.384 54.518 54.840 0.104 0.000 0.823 134 L CB 1.675 43.765 42.059 0.052 0.000 1.236 134 L HN 0.291 nan 8.230 nan 0.000 0.415 135 V N 6.949 126.907 119.914 0.072 0.000 2.333 135 V HA 0.386 4.504 4.120 -0.002 0.000 0.274 135 V C 0.278 176.400 176.094 0.046 0.000 1.028 135 V CA -0.330 61.999 62.300 0.049 0.000 0.851 135 V CB 0.926 32.772 31.823 0.038 0.000 1.000 135 V HN 0.591 nan 8.190 nan 0.000 0.456 136 I N 4.418 125.011 120.570 0.039 0.000 2.301 136 I HA 0.427 4.596 4.170 -0.002 0.000 0.292 136 I C 0.355 176.492 176.117 0.034 0.000 1.046 136 I CA 0.442 61.766 61.300 0.039 0.000 1.282 136 I CB 1.135 39.159 38.000 0.040 0.000 1.409 136 I HN 0.612 nan 8.210 nan 0.000 0.484 137 S N 4.719 120.438 115.700 0.031 0.000 2.547 137 S HA 0.908 5.377 4.470 -0.002 0.000 0.281 137 S C -0.368 174.243 174.600 0.019 0.000 1.118 137 S CA 0.122 58.334 58.200 0.020 0.000 0.947 137 S CB 1.659 64.865 63.200 0.009 0.000 1.053 137 S HN 1.112 nan 8.310 nan 0.000 0.482 138 G N 2.331 111.141 108.800 0.017 0.000 2.497 138 G HA2 0.110 4.069 3.960 -0.002 0.000 0.686 138 G HA3 0.110 4.069 3.960 -0.002 0.000 0.686 138 G C -0.268 174.648 174.900 0.028 0.000 1.288 138 G CA -0.319 44.791 45.100 0.017 0.000 0.899 138 G HN 1.834 nan 8.290 nan 0.000 0.608 139 S N -0.997 114.720 115.700 0.028 0.000 2.596 139 S HA 0.577 5.046 4.470 -0.002 0.000 0.260 139 S C 0.218 174.845 174.600 0.046 0.000 1.336 139 S CA -0.088 58.132 58.200 0.034 0.000 0.993 139 S CB 1.473 64.692 63.200 0.031 0.000 0.923 139 S HN 1.664 nan 8.310 nan 0.000 0.567 140 L N 2.259 123.510 121.223 0.047 0.000 2.282 140 L HA 0.574 4.913 4.340 -0.002 0.000 0.288 140 L C -2.239 174.663 176.870 0.054 0.000 1.033 140 L CA -2.046 52.829 54.840 0.058 0.000 0.807 140 L CB 0.797 42.885 42.059 0.048 0.000 1.209 140 L HN 0.587 nan 8.230 nan 0.000 0.423 141 P HA 0.340 nan 4.420 nan 0.000 0.274 141 P C -2.769 174.559 177.300 0.048 0.000 1.246 141 P CA -1.564 61.574 63.100 0.063 0.000 0.795 141 P CB -0.371 31.378 31.700 0.083 0.000 1.006 142 P HA 0.116 nan 4.420 nan 0.000 0.268 142 P C 0.878 178.193 177.300 0.024 0.000 1.205 142 P CA 0.970 64.087 63.100 0.028 0.000 0.771 142 P CB 0.033 31.752 31.700 0.032 0.000 0.858 143 G N 0.759 109.561 108.800 0.003 0.000 2.141 143 G HA2 -0.159 3.799 3.960 -0.002 0.000 0.242 143 G HA3 -0.159 3.799 3.960 -0.002 0.000 0.242 143 G C -0.265 174.607 174.900 -0.047 0.000 0.982 143 G CA -0.204 44.889 45.100 -0.011 0.000 0.662 143 G HN 0.503 nan 8.290 nan 0.000 0.527 144 V N 1.241 121.123 119.914 -0.053 0.000 2.380 144 V HA 0.390 4.509 4.120 -0.002 0.000 0.286 144 V C 0.380 176.407 176.094 -0.112 0.000 1.015 144 V CA -1.035 61.192 62.300 -0.122 0.000 0.834 144 V CB 1.446 33.246 31.823 -0.039 0.000 1.009 144 V HN 0.322 nan 8.190 nan 0.000 0.428 145 K N 3.584 123.890 120.400 -0.157 0.000 2.218 145 K HA 0.428 4.747 4.320 -0.002 0.000 0.276 145 K C 1.018 177.560 176.600 -0.097 0.000 1.022 145 K CA -0.502 55.721 56.287 -0.105 0.000 0.946 145 K CB 1.567 34.007 32.500 -0.101 0.000 1.000 145 K HN 0.460 nan 8.250 nan 0.000 0.468 146 L N 2.262 123.456 121.223 -0.048 0.000 2.089 146 L HA -0.320 4.019 4.340 -0.002 0.000 0.213 146 L C 2.449 179.304 176.870 -0.025 0.000 1.079 146 L CA 1.720 56.547 54.840 -0.022 0.000 0.758 146 L CB -0.634 41.420 42.059 -0.008 0.000 0.891 146 L HN 0.769 nan 8.230 nan 0.000 0.433 147 E N -0.131 120.044 120.200 -0.041 0.000 2.118 147 E HA -0.247 4.102 4.350 -0.002 0.000 0.195 147 E C 1.944 178.520 176.600 -0.040 0.000 0.992 147 E CA 0.950 57.330 56.400 -0.033 0.000 0.804 147 E CB -0.211 29.465 29.700 -0.039 0.000 0.741 147 E HN 0.403 nan 8.360 nan 0.000 0.458 148 K N 0.573 120.902 120.400 -0.118 0.000 2.025 148 K HA -0.108 4.211 4.320 -0.002 0.000 0.207 148 K C 2.293 178.938 176.600 0.075 0.000 1.049 148 K CA 0.942 57.110 56.287 -0.197 0.000 0.933 148 K CB -0.436 31.623 32.500 -0.735 0.000 0.714 148 K HN 0.204 nan 8.250 nan 0.000 0.438 149 L N 1.490 122.766 121.223 0.088 0.000 2.017 149 L HA -0.140 4.199 4.340 -0.002 0.000 0.208 149 L C 2.202 179.148 176.870 0.127 0.000 1.073 149 L CA 1.942 56.898 54.840 0.193 0.000 0.745 149 L CB -1.001 41.132 42.059 0.124 0.000 0.894 149 L HN 0.084 nan 8.230 nan 0.000 0.432 150 T N -0.545 114.051 114.554 0.070 0.000 2.652 150 T HA -0.257 4.092 4.350 -0.002 0.000 0.267 150 T C 1.829 176.563 174.700 0.057 0.000 1.039 150 T CA 2.057 64.187 62.100 0.050 0.000 1.153 150 T CB -0.188 68.697 68.868 0.028 0.000 0.863 150 T HN 0.503 nan 8.240 nan 0.000 0.428 151 Q N 0.004 119.843 119.800 0.064 0.000 2.226 151 Q HA -0.024 4.315 4.340 -0.002 0.000 0.204 151 Q C 2.193 178.243 176.000 0.083 0.000 0.975 151 Q CA 0.779 56.621 55.803 0.064 0.000 0.866 151 Q CB -0.205 28.570 28.738 0.061 0.000 0.915 151 Q HN 0.309 nan 8.270 nan 0.000 0.440 152 L N 0.347 121.645 121.223 0.125 0.000 2.109 152 L HA -0.086 4.253 4.340 -0.002 0.000 0.207 152 L C 1.784 178.682 176.870 0.048 0.000 1.086 152 L CA 1.490 56.389 54.840 0.099 0.000 0.760 152 L CB -0.268 41.875 42.059 0.141 0.000 0.910 152 L HN 0.192 nan 8.230 nan 0.000 0.437 153 I N -1.115 119.487 120.570 0.053 0.000 2.163 153 I HA -0.281 3.888 4.170 -0.002 0.000 0.240 153 I C 2.382 178.513 176.117 0.023 0.000 1.081 153 I CA 1.325 62.644 61.300 0.033 0.000 1.353 153 I CB -0.568 37.453 38.000 0.036 0.000 1.054 153 I HN 0.198 nan 8.210 nan 0.000 0.407 154 S N 1.040 116.756 115.700 0.027 0.000 2.365 154 S HA -0.245 4.224 4.470 -0.002 0.000 0.225 154 S C 2.257 176.865 174.600 0.013 0.000 1.039 154 S CA 1.590 59.802 58.200 0.019 0.000 1.033 154 S CB -0.491 62.721 63.200 0.021 0.000 0.887 154 S HN 0.565 nan 8.310 nan 0.000 0.447 155 A N 1.606 124.435 122.820 0.016 0.000 1.902 155 A HA 0.083 4.401 4.320 -0.002 0.000 0.217 155 A C 2.394 179.975 177.584 -0.006 0.000 1.181 155 A CA 1.815 53.856 52.037 0.006 0.000 0.623 155 A CB -1.199 17.806 19.000 0.010 0.000 0.818 155 A HN 0.534 nan 8.150 nan 0.000 0.443 156 A N -0.642 122.173 122.820 -0.009 0.000 1.883 156 A HA -0.248 4.071 4.320 -0.002 0.000 0.217 156 A C 2.142 179.719 177.584 -0.012 0.000 1.186 156 A CA 1.785 53.810 52.037 -0.020 0.000 0.624 156 A CB -0.653 18.335 19.000 -0.021 0.000 0.822 156 A HN 0.665 nan 8.150 nan 0.000 0.444 157 Q N -0.780 119.019 119.800 -0.002 0.000 2.079 157 Q HA -0.174 4.165 4.340 -0.002 0.000 0.200 157 Q C 2.174 178.174 176.000 -0.000 0.000 0.974 157 Q CA 1.544 57.347 55.803 0.002 0.000 0.840 157 Q CB -0.213 28.529 28.738 0.007 0.000 0.898 157 Q HN 0.712 nan 8.270 nan 0.000 0.430 158 K N 1.167 121.566 120.400 -0.001 0.000 2.160 158 K HA -0.216 4.103 4.320 -0.002 0.000 0.206 158 K C 1.491 178.089 176.600 -0.005 0.000 1.047 158 K CA 1.635 57.921 56.287 -0.001 0.000 0.930 158 K CB 0.087 32.587 32.500 -0.000 0.000 0.720 158 K HN 0.306 nan 8.250 nan 0.000 0.450 159 Q N -1.385 118.409 119.800 -0.009 0.000 2.201 159 Q HA 0.197 4.536 4.340 -0.002 0.000 0.236 159 Q C 0.419 176.411 176.000 -0.012 0.000 0.857 159 Q CA 0.278 56.073 55.803 -0.013 0.000 1.025 159 Q CB 0.833 29.558 28.738 -0.021 0.000 1.124 159 Q HN 0.332 nan 8.270 nan 0.000 0.473 160 G N 1.294 110.090 108.800 -0.007 0.000 2.157 160 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.248 160 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.248 160 G C 0.042 174.942 174.900 0.000 0.000 0.979 160 G CA -0.031 45.068 45.100 -0.002 0.000 0.650 160 G HN 0.459 nan 8.290 nan 0.000 0.529 161 I N 1.254 121.820 120.570 -0.007 0.000 2.471 161 I HA 0.263 4.432 4.170 -0.002 0.000 0.286 161 I C 1.029 177.151 176.117 0.009 0.000 1.079 161 I CA -0.358 60.939 61.300 -0.004 0.000 1.398 161 I CB 0.623 38.606 38.000 -0.027 0.000 1.403 161 I HN 0.038 nan 8.210 nan 0.000 0.530 162 R N 5.376 125.889 120.500 0.022 0.000 2.202 162 R HA 0.390 4.729 4.340 -0.002 0.000 0.334 162 R C -1.166 175.152 176.300 0.029 0.000 1.036 162 R CA -0.479 55.636 56.100 0.025 0.000 0.878 162 R CB 0.689 31.006 30.300 0.028 0.000 1.067 162 R HN 0.579 nan 8.270 nan 0.000 0.457 163 C N 5.334 124.649 119.300 0.024 0.000 2.295 163 C HA 0.503 4.962 4.460 -0.002 0.000 0.331 163 C C 0.422 175.428 174.990 0.027 0.000 1.280 163 C CA -0.695 58.338 59.018 0.026 0.000 1.746 163 C CB -0.180 27.572 27.740 0.021 0.000 2.328 163 C HN 0.736 nan 8.230 nan 0.000 0.521 164 I N 3.496 124.084 120.570 0.030 0.000 2.404 164 I HA 0.527 4.696 4.170 -0.002 0.000 0.293 164 I C -0.543 175.591 176.117 0.027 0.000 0.992 164 I CA -0.386 60.930 61.300 0.027 0.000 1.149 164 I CB 1.480 39.496 38.000 0.028 0.000 1.315 164 I HN 0.253 nan 8.210 nan 0.000 0.446 165 V N 4.310 124.238 119.914 0.024 0.000 2.444 165 V HA 0.333 4.452 4.120 -0.002 0.000 0.294 165 V C -0.968 175.139 176.094 0.020 0.000 1.022 165 V CA -0.425 61.890 62.300 0.025 0.000 0.850 165 V CB 1.914 33.752 31.823 0.026 0.000 0.992 165 V HN 0.665 nan 8.190 nan 0.000 0.426 166 D N 3.050 123.461 120.400 0.019 0.000 2.420 166 D HA 0.634 5.273 4.640 -0.002 0.000 0.255 166 D C -0.365 175.944 176.300 0.016 0.000 1.185 166 D CA 0.286 54.295 54.000 0.014 0.000 0.904 166 D CB 1.775 42.580 40.800 0.009 0.000 1.102 166 D HN 0.525 nan 8.370 nan 0.000 0.534 167 S N 1.933 117.643 115.700 0.017 0.000 3.144 167 S HA 0.861 5.330 4.470 -0.002 0.000 0.325 167 S C -1.300 173.309 174.600 0.015 0.000 1.161 167 S CA -0.300 57.911 58.200 0.018 0.000 0.920 167 S CB 0.649 63.864 63.200 0.025 0.000 1.340 167 S HN 0.472 nan 8.310 nan 0.000 0.681 168 S N -0.654 115.056 115.700 0.015 0.000 2.618 168 S HA 0.816 5.285 4.470 -0.002 0.000 0.277 168 S C 0.671 175.279 174.600 0.013 0.000 1.138 168 S CA -0.039 58.168 58.200 0.012 0.000 0.844 168 S CB 0.526 63.731 63.200 0.010 0.000 1.127 168 S HN 2.179 nan 8.310 nan 0.000 0.474 169 G N 1.630 110.436 108.800 0.011 0.000 2.622 169 G HA2 -0.336 3.622 3.960 -0.002 0.000 0.307 169 G HA3 -0.336 3.622 3.960 -0.002 0.000 0.307 169 G C 0.570 175.476 174.900 0.011 0.000 1.226 169 G CA 0.754 45.860 45.100 0.010 0.000 0.997 169 G HN 0.893 nan 8.290 nan 0.000 0.551 170 E N 0.646 120.852 120.200 0.011 0.000 2.106 170 E HA 0.052 4.400 4.350 -0.002 0.000 0.192 170 E C 3.033 179.641 176.600 0.013 0.000 0.984 170 E CA 1.253 57.659 56.400 0.010 0.000 0.806 170 E CB -0.278 29.427 29.700 0.008 0.000 0.750 170 E HN 0.714 nan 8.360 nan 0.000 0.458 171 A N 1.325 124.155 122.820 0.017 0.000 1.908 171 A HA -0.194 4.124 4.320 -0.002 0.000 0.218 171 A C 2.165 179.763 177.584 0.023 0.000 1.181 171 A CA 1.162 53.213 52.037 0.023 0.000 0.627 171 A CB -0.495 18.523 19.000 0.029 0.000 0.818 171 A HN 0.203 nan 8.150 nan 0.000 0.445 172 L N -0.382 120.852 121.223 0.019 0.000 2.072 172 L HA -0.040 4.299 4.340 -0.002 0.000 0.205 172 L C 2.596 179.476 176.870 0.016 0.000 1.079 172 L CA 2.359 57.210 54.840 0.018 0.000 0.752 172 L CB -0.713 41.355 42.059 0.015 0.000 0.906 172 L HN 0.293 nan 8.230 nan 0.000 0.436 173 S N -0.331 115.377 115.700 0.013 0.000 2.368 173 S HA -0.175 4.294 4.470 -0.002 0.000 0.225 173 S C 2.102 176.710 174.600 0.013 0.000 1.030 173 S CA 1.144 59.351 58.200 0.012 0.000 0.999 173 S CB -0.553 62.652 63.200 0.010 0.000 0.844 173 S HN 0.645 nan 8.310 nan 0.000 0.459 174 A N 1.508 124.336 122.820 0.014 0.000 1.908 174 A HA 0.010 4.329 4.320 -0.002 0.000 0.218 174 A C 2.342 179.937 177.584 0.018 0.000 1.181 174 A CA 1.884 53.930 52.037 0.015 0.000 0.627 174 A CB -1.100 17.910 19.000 0.016 0.000 0.818 174 A HN 0.532 nan 8.150 nan 0.000 0.445 175 A N -0.478 122.355 122.820 0.021 0.000 1.898 175 A HA 0.004 4.323 4.320 -0.002 0.000 0.216 175 A C 2.146 179.742 177.584 0.019 0.000 1.181 175 A CA 1.446 53.497 52.037 0.023 0.000 0.620 175 A CB -0.586 18.429 19.000 0.026 0.000 0.819 175 A HN 0.461 nan 8.150 nan 0.000 0.442 176 L N -0.720 120.513 121.223 0.016 0.000 2.201 176 L HA -0.158 4.181 4.340 -0.002 0.000 0.212 176 L C 3.015 179.892 176.870 0.013 0.000 1.105 176 L CA 0.779 55.628 54.840 0.014 0.000 0.775 176 L CB -0.427 41.640 42.059 0.013 0.000 0.913 176 L HN 0.446 nan 8.230 nan 0.000 0.440 177 A N 0.226 123.053 122.820 0.012 0.000 1.902 177 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 177 A C 2.087 179.678 177.584 0.011 0.000 1.181 177 A CA 1.601 53.644 52.037 0.011 0.000 0.623 177 A CB -0.508 18.498 19.000 0.010 0.000 0.818 177 A HN 0.260 nan 8.150 nan 0.000 0.443 178 I N -0.870 119.708 120.570 0.014 0.000 2.286 178 I HA 0.093 4.262 4.170 -0.002 0.000 0.248 178 I C 1.545 177.670 176.117 0.013 0.000 1.115 178 I CA 1.107 62.416 61.300 0.014 0.000 1.392 178 I CB -1.047 36.964 38.000 0.018 0.000 1.065 178 I HN 0.607 nan 8.210 nan 0.000 0.418 179 G N -0.015 108.793 108.800 0.013 0.000 2.796 179 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.571 179 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.571 179 G C 0.259 175.166 174.900 0.012 0.000 1.370 179 G CA -0.228 44.879 45.100 0.012 0.000 0.856 179 G HN 0.278 nan 8.290 nan 0.000 0.538 180 N N -1.747 116.960 118.700 0.012 0.000 2.714 180 N HA -0.169 4.569 4.740 -0.002 0.000 0.250 180 N C 0.719 176.237 175.510 0.013 0.000 1.117 180 N CA 1.467 54.524 53.050 0.012 0.000 0.719 180 N CB -0.811 37.683 38.487 0.011 0.000 1.081 180 N HN 0.834 nan 8.380 nan 0.000 0.557 181 I N 1.417 121.995 120.570 0.015 0.000 2.598 181 I HA -0.013 4.156 4.170 -0.002 0.000 0.284 181 I C 1.945 178.072 176.117 0.016 0.000 1.140 181 I CA 0.216 61.526 61.300 0.017 0.000 1.420 181 I CB 0.573 38.584 38.000 0.017 0.000 1.387 181 I HN 0.030 nan 8.210 nan 0.000 0.553 182 E N 4.067 124.278 120.200 0.018 0.000 2.110 182 E HA -0.103 4.246 4.350 -0.002 0.000 0.193 182 E C 0.167 176.778 176.600 0.018 0.000 0.988 182 E CA 1.175 57.585 56.400 0.018 0.000 0.804 182 E CB 0.194 29.906 29.700 0.020 0.000 0.745 182 E HN 0.460 nan 8.360 nan 0.000 0.458 183 L N -0.802 120.432 121.223 0.019 0.000 2.592 183 L HA 0.237 4.575 4.340 -0.002 0.000 0.258 183 L C -1.395 175.486 176.870 0.018 0.000 0.926 183 L CA -0.839 54.012 54.840 0.019 0.000 0.885 183 L CB 2.151 44.222 42.059 0.021 0.000 1.380 183 L HN -0.164 nan 8.230 nan 0.000 0.415 184 V N 1.253 121.177 119.914 0.017 0.000 2.962 184 V HA 0.707 4.825 4.120 -0.002 0.000 0.313 184 V C -0.812 175.290 176.094 0.014 0.000 1.099 184 V CA -0.735 61.574 62.300 0.015 0.000 0.971 184 V CB 1.983 33.814 31.823 0.015 0.000 1.028 184 V HN 0.871 nan 8.190 nan 0.000 0.430 185 K N 3.054 123.461 120.400 0.012 0.000 2.842 185 K HA 0.498 4.817 4.320 -0.002 0.000 0.176 185 K C -2.807 173.797 176.600 0.007 0.000 1.080 185 K CA -1.483 54.809 56.287 0.009 0.000 0.954 185 K CB 1.309 33.813 32.500 0.008 0.000 1.203 185 K HN 0.688 nan 8.250 nan 0.000 0.611 186 P HA 0.126 nan 4.420 nan 0.000 0.277 186 P C -0.835 176.467 177.300 0.004 0.000 1.240 186 P CA -0.453 62.650 63.100 0.006 0.000 0.798 186 P CB 0.634 32.338 31.700 0.007 0.000 0.979 187 N N 0.313 119.014 118.700 0.001 0.000 2.418 187 N HA 0.053 4.792 4.740 -0.002 0.000 0.283 187 N C 1.081 176.591 175.510 0.001 0.000 1.267 187 N CA -0.375 52.675 53.050 -0.000 0.000 0.975 187 N CB -0.187 38.298 38.487 -0.003 0.000 1.167 187 N HN 0.467 nan 8.380 nan 0.000 0.581 188 Q N -0.467 119.333 119.800 -0.000 0.000 2.124 188 Q HA -0.101 4.237 4.340 -0.002 0.000 0.202 188 Q C 1.309 177.309 176.000 0.001 0.000 0.977 188 Q CA 1.428 57.232 55.803 0.001 0.000 0.850 188 Q CB 0.016 28.754 28.738 0.000 0.000 0.901 188 Q HN 0.574 nan 8.270 nan 0.000 0.429 189 K N 0.197 120.597 120.400 -0.000 0.000 2.026 189 K HA -0.172 4.147 4.320 -0.002 0.000 0.208 189 K C 2.016 178.617 176.600 0.002 0.000 1.048 189 K CA 1.677 57.964 56.287 0.000 0.000 0.929 189 K CB -0.015 32.484 32.500 -0.001 0.000 0.713 189 K HN 0.295 nan 8.250 nan 0.000 0.439 190 E N 0.742 120.943 120.200 0.002 0.000 2.110 190 E HA -0.205 4.144 4.350 -0.002 0.000 0.193 190 E C 1.935 178.538 176.600 0.004 0.000 0.988 190 E CA 0.797 57.199 56.400 0.004 0.000 0.804 190 E CB -0.037 29.665 29.700 0.004 0.000 0.745 190 E HN 0.083 nan 8.360 nan 0.000 0.458 191 L N 0.653 121.878 121.223 0.004 0.000 2.017 191 L HA -0.173 4.165 4.340 -0.002 0.000 0.208 191 L C 2.354 179.227 176.870 0.004 0.000 1.073 191 L CA 1.906 56.749 54.840 0.005 0.000 0.745 191 L CB -0.773 41.289 42.059 0.005 0.000 0.894 191 L HN 0.005 nan 8.230 nan 0.000 0.432 192 S N -0.779 114.923 115.700 0.004 0.000 2.370 192 S HA -0.203 4.266 4.470 -0.002 0.000 0.226 192 S C 2.166 176.768 174.600 0.004 0.000 1.033 192 S CA 1.382 59.584 58.200 0.003 0.000 1.011 192 S CB -0.507 62.695 63.200 0.002 0.000 0.852 192 S HN 0.639 nan 8.310 nan 0.000 0.457 193 A N 1.458 124.281 122.820 0.004 0.000 1.902 193 A HA 0.053 4.371 4.320 -0.002 0.000 0.217 193 A C 2.276 179.863 177.584 0.005 0.000 1.181 193 A CA 1.491 53.531 52.037 0.004 0.000 0.623 193 A CB -0.898 18.105 19.000 0.004 0.000 0.818 193 A HN 0.583 nan 8.150 nan 0.000 0.443 194 L N -0.151 121.075 121.223 0.005 0.000 2.079 194 L HA -0.168 4.171 4.340 -0.002 0.000 0.210 194 L C 2.291 179.165 176.870 0.006 0.000 1.081 194 L CA 1.700 56.543 54.840 0.006 0.000 0.752 194 L CB -0.323 41.741 42.059 0.007 0.000 0.896 194 L HN 0.490 nan 8.230 nan 0.000 0.433 195 V N -4.568 115.349 119.914 0.005 0.000 3.621 195 V HA 0.209 4.328 4.120 -0.002 0.000 0.285 195 V C 0.811 176.907 176.094 0.004 0.000 1.346 195 V CA 0.218 62.521 62.300 0.005 0.000 1.104 195 V CB -0.502 31.324 31.823 0.005 0.000 0.913 195 V HN 0.641 nan 8.190 nan 0.000 0.432 196 N N 2.042 120.744 118.700 0.004 0.000 2.738 196 N HA -0.234 4.504 4.740 -0.002 0.000 0.249 196 N C -0.025 175.487 175.510 0.003 0.000 1.047 196 N CA 1.430 54.482 53.050 0.004 0.000 0.707 196 N CB -0.871 37.618 38.487 0.004 0.000 0.937 196 N HN 1.030 nan 8.380 nan 0.000 0.545 197 R N -1.389 119.113 120.500 0.003 0.000 2.663 197 R HA 0.389 4.728 4.340 -0.002 0.000 0.267 197 R C -1.225 175.077 176.300 0.003 0.000 1.038 197 R CA -1.036 55.066 56.100 0.003 0.000 0.886 197 R CB 0.873 31.175 30.300 0.003 0.000 1.249 197 R HN -0.052 nan 8.270 nan 0.000 0.463 198 E N 2.514 122.715 120.200 0.002 0.000 2.366 198 E HA 0.071 4.420 4.350 -0.002 0.000 0.266 198 E C -0.431 176.170 176.600 0.002 0.000 1.015 198 E CA 0.054 56.455 56.400 0.002 0.000 0.906 198 E CB 0.849 30.550 29.700 0.002 0.000 0.979 198 E HN 0.377 nan 8.360 nan 0.000 0.443 199 L N 3.818 125.042 121.223 0.002 0.000 2.353 199 L HA 0.136 4.474 4.340 -0.002 0.000 0.269 199 L C 1.426 178.297 176.870 0.002 0.000 1.085 199 L CA -0.144 54.697 54.840 0.002 0.000 0.938 199 L CB 0.171 42.231 42.059 0.002 0.000 1.312 199 L HN 0.565 nan 8.230 nan 0.000 0.429 200 T N -2.819 111.736 114.554 0.002 0.000 2.978 200 T HA 0.137 4.486 4.350 -0.002 0.000 0.248 200 T C 0.866 175.567 174.700 0.002 0.000 1.018 200 T CA -0.307 61.794 62.100 0.001 0.000 1.026 200 T CB 0.385 69.254 68.868 0.001 0.000 1.032 200 T HN 0.222 nan 8.240 nan 0.000 0.485 201 Q N 1.834 121.635 119.800 0.002 0.000 2.340 201 Q HA 0.328 4.667 4.340 -0.002 0.000 0.249 201 Q C -1.761 174.241 176.000 0.002 0.000 0.957 201 Q CA -2.431 53.373 55.803 0.002 0.000 0.882 201 Q CB 1.141 29.880 28.738 0.002 0.000 1.235 201 Q HN 0.091 nan 8.270 nan 0.000 0.439 202 P HA -0.186 nan 4.420 nan 0.000 0.216 202 P C 0.456 177.758 177.300 0.003 0.000 1.157 202 P CA 1.509 64.611 63.100 0.002 0.000 0.880 202 P CB 0.316 32.017 31.700 0.002 0.000 0.791 203 D N -2.264 118.137 120.400 0.003 0.000 2.340 203 D HA -0.060 4.579 4.640 -0.002 0.000 0.220 203 D C 1.215 177.517 176.300 0.004 0.000 1.039 203 D CA 0.220 54.222 54.000 0.003 0.000 0.866 203 D CB -0.491 40.311 40.800 0.003 0.000 0.913 203 D HN -0.069 nan 8.370 nan 0.000 0.523 204 D N -0.657 119.745 120.400 0.003 0.000 2.123 204 D HA -0.135 4.503 4.640 -0.002 0.000 0.196 204 D C 2.121 178.423 176.300 0.004 0.000 0.992 204 D CA 0.670 54.672 54.000 0.003 0.000 0.833 204 D CB -0.042 40.760 40.800 0.003 0.000 0.954 204 D HN 0.113 nan 8.370 nan 0.000 0.455 205 V N 0.649 120.565 119.914 0.004 0.000 2.295 205 V HA -0.229 3.890 4.120 -0.002 0.000 0.246 205 V C 2.569 178.667 176.094 0.006 0.000 1.049 205 V CA 1.777 64.079 62.300 0.005 0.000 1.024 205 V CB -0.418 31.408 31.823 0.005 0.000 0.648 205 V HN 0.143 nan 8.190 nan 0.000 0.447 206 R N 0.167 120.670 120.500 0.006 0.000 2.091 206 R HA -0.200 4.139 4.340 -0.002 0.000 0.238 206 R C 2.391 178.695 176.300 0.006 0.000 1.136 206 R CA 1.828 57.932 56.100 0.006 0.000 0.959 206 R CB -0.198 30.106 30.300 0.006 0.000 0.856 206 R HN 0.469 nan 8.270 nan 0.000 0.437 207 K N -0.157 120.246 120.400 0.005 0.000 2.026 207 K HA -0.110 4.209 4.320 -0.002 0.000 0.208 207 K C 2.142 178.745 176.600 0.005 0.000 1.048 207 K CA 1.435 57.725 56.287 0.005 0.000 0.929 207 K CB -0.175 32.327 32.500 0.004 0.000 0.713 207 K HN 0.245 nan 8.250 nan 0.000 0.439 208 A N 1.589 124.412 122.820 0.005 0.000 1.877 208 A HA -0.135 4.184 4.320 -0.002 0.000 0.216 208 A C 2.396 179.984 177.584 0.006 0.000 1.186 208 A CA 1.902 53.942 52.037 0.005 0.000 0.620 208 A CB -0.749 18.254 19.000 0.005 0.000 0.822 208 A HN 0.343 nan 8.150 nan 0.000 0.443 209 A N -1.064 121.760 122.820 0.007 0.000 1.908 209 A HA -0.226 4.092 4.320 -0.002 0.000 0.218 209 A C 2.162 179.751 177.584 0.008 0.000 1.181 209 A CA 2.189 54.231 52.037 0.008 0.000 0.627 209 A CB -0.545 18.460 19.000 0.009 0.000 0.818 209 A HN 0.534 nan 8.150 nan 0.000 0.445 210 Q N -0.084 119.721 119.800 0.007 0.000 2.119 210 Q HA -0.147 4.191 4.340 -0.002 0.000 0.201 210 Q C 1.815 177.819 176.000 0.007 0.000 0.972 210 Q CA 2.040 57.847 55.803 0.007 0.000 0.847 210 Q CB -0.319 28.423 28.738 0.006 0.000 0.903 210 Q HN 0.770 nan 8.270 nan 0.000 0.433 211 E N -0.316 119.888 120.200 0.006 0.000 2.085 211 E HA -0.190 4.159 4.350 -0.002 0.000 0.194 211 E C 1.916 178.520 176.600 0.007 0.000 0.994 211 E CA 1.430 57.834 56.400 0.006 0.000 0.801 211 E CB -0.187 29.516 29.700 0.005 0.000 0.743 211 E HN 0.426 nan 8.360 nan 0.000 0.453 212 I N 0.430 121.004 120.570 0.007 0.000 2.226 212 I HA -0.258 3.910 4.170 -0.002 0.000 0.245 212 I C 2.297 178.419 176.117 0.008 0.000 1.100 212 I CA 0.761 62.065 61.300 0.008 0.000 1.374 212 I CB -0.186 37.819 38.000 0.009 0.000 1.057 212 I HN 0.009 nan 8.210 nan 0.000 0.413 213 V N 1.112 121.032 119.914 0.009 0.000 2.295 213 V HA -0.298 3.821 4.120 -0.002 0.000 0.246 213 V C 1.963 178.062 176.094 0.008 0.000 1.049 213 V CA 2.328 64.634 62.300 0.009 0.000 1.024 213 V CB -0.953 30.876 31.823 0.009 0.000 0.648 213 V HN 0.480 nan 8.190 nan 0.000 0.447 214 N N 0.764 119.468 118.700 0.007 0.000 2.205 214 N HA -0.168 4.571 4.740 -0.002 0.000 0.186 214 N C 1.861 177.375 175.510 0.006 0.000 1.015 214 N CA 1.409 54.463 53.050 0.006 0.000 0.862 214 N CB -0.176 38.315 38.487 0.006 0.000 0.986 214 N HN 0.611 nan 8.380 nan 0.000 0.429 215 S N -0.223 115.480 115.700 0.006 0.000 2.515 215 S HA 0.085 4.554 4.470 -0.002 0.000 0.231 215 S C 1.633 176.237 174.600 0.007 0.000 0.987 215 S CA 0.721 58.924 58.200 0.006 0.000 0.936 215 S CB 0.021 63.225 63.200 0.006 0.000 0.766 215 S HN 0.467 nan 8.310 nan 0.000 0.528 216 G N 1.335 110.139 108.800 0.007 0.000 2.179 216 G HA2 -0.306 3.652 3.960 -0.002 0.000 0.260 216 G HA3 -0.306 3.652 3.960 -0.002 0.000 0.260 216 G C 0.802 175.707 174.900 0.009 0.000 0.977 216 G CA 0.528 45.632 45.100 0.008 0.000 0.641 216 G HN 0.551 nan 8.290 nan 0.000 0.533 217 K N 0.072 120.477 120.400 0.009 0.000 2.097 217 K HA 0.379 4.698 4.320 -0.002 0.000 0.205 217 K C 1.286 177.893 176.600 0.011 0.000 1.050 217 K CA 1.340 57.633 56.287 0.010 0.000 0.938 217 K CB 0.051 32.556 32.500 0.010 0.000 0.718 217 K HN 0.831 nan 8.250 nan 0.000 0.442 218 A N 0.277 123.103 122.820 0.011 0.000 2.475 218 A HA 0.337 4.656 4.320 -0.002 0.000 0.301 218 A C -0.193 177.398 177.584 0.012 0.000 1.059 218 A CA -0.752 51.293 52.037 0.012 0.000 0.710 218 A CB 1.507 20.515 19.000 0.013 0.000 1.288 218 A HN -0.006 nan 8.150 nan 0.000 0.408 219 K N 0.143 120.550 120.400 0.013 0.000 2.186 219 K HA 0.082 4.401 4.320 -0.002 0.000 0.202 219 K C 0.070 176.678 176.600 0.013 0.000 1.052 219 K CA 0.908 57.203 56.287 0.012 0.000 0.965 219 K CB 0.147 32.654 32.500 0.012 0.000 0.746 219 K HN 0.608 nan 8.250 nan 0.000 0.457 220 R N 0.688 121.196 120.500 0.014 0.000 2.574 220 R HA 0.405 4.743 4.340 -0.002 0.000 0.288 220 R C -1.484 174.825 176.300 0.015 0.000 1.004 220 R CA -0.571 55.539 56.100 0.016 0.000 0.895 220 R CB 2.659 32.969 30.300 0.018 0.000 1.191 220 R HN -0.194 nan 8.270 nan 0.000 0.444 221 V N 3.345 123.268 119.914 0.015 0.000 2.444 221 V HA 0.371 4.489 4.120 -0.002 0.000 0.294 221 V C -0.580 175.523 176.094 0.015 0.000 1.022 221 V CA -0.767 61.542 62.300 0.014 0.000 0.850 221 V CB 2.084 33.914 31.823 0.012 0.000 0.992 221 V HN 0.484 nan 8.190 nan 0.000 0.426 222 V N 6.006 125.930 119.914 0.016 0.000 2.304 222 V HA 0.324 4.443 4.120 -0.002 0.000 0.278 222 V C -0.047 176.055 176.094 0.013 0.000 1.018 222 V CA -0.607 61.703 62.300 0.017 0.000 0.814 222 V CB 1.741 33.576 31.823 0.020 0.000 1.021 222 V HN 0.621 nan 8.190 nan 0.000 0.440 223 V N 3.879 123.800 119.914 0.012 0.000 2.470 223 V HA 0.201 4.320 4.120 -0.002 0.000 0.276 223 V C 0.864 176.962 176.094 0.008 0.000 1.040 223 V CA 0.213 62.519 62.300 0.009 0.000 1.008 223 V CB 1.455 33.283 31.823 0.008 0.000 0.990 223 V HN 0.839 nan 8.190 nan 0.000 0.477 224 S N 4.999 120.701 115.700 0.005 0.000 2.528 224 S HA 0.462 4.931 4.470 -0.002 0.000 0.277 224 S C 0.345 174.946 174.600 0.001 0.000 1.297 224 S CA -0.503 57.699 58.200 0.002 0.000 1.052 224 S CB 0.206 63.405 63.200 -0.002 0.000 0.917 224 S HN 0.629 nan 8.310 nan 0.000 0.492 225 L N 5.033 126.256 121.223 0.001 0.000 3.202 225 L HA 0.354 4.693 4.340 -0.002 0.000 0.278 225 L C 1.447 178.316 176.870 -0.003 0.000 1.268 225 L CA -0.099 54.741 54.840 0.000 0.000 1.034 225 L CB -0.606 41.455 42.059 0.003 0.000 1.407 225 L HN 1.028 nan 8.230 nan 0.000 0.581 226 G N 1.787 110.584 108.800 -0.006 0.000 2.622 226 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.307 226 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.307 226 G C -1.499 173.397 174.900 -0.007 0.000 1.226 226 G CA 0.401 45.496 45.100 -0.009 0.000 0.997 226 G HN 0.308 nan 8.290 nan 0.000 0.551 227 P HA 0.083 nan 4.420 nan 0.000 0.226 227 P C 1.591 178.891 177.300 -0.000 0.000 1.153 227 P CA 1.466 64.562 63.100 -0.006 0.000 0.777 227 P CB -0.021 31.675 31.700 -0.007 0.000 0.794 228 Q N -0.866 118.935 119.800 0.001 0.000 2.444 228 Q HA 0.206 4.545 4.340 -0.002 0.000 0.206 228 Q C 1.167 177.173 176.000 0.009 0.000 0.948 228 Q CA 0.473 56.279 55.803 0.005 0.000 0.946 228 Q CB -0.137 28.603 28.738 0.004 0.000 1.027 228 Q HN 0.221 nan 8.270 nan 0.000 0.513 229 G N 1.090 109.895 108.800 0.008 0.000 2.545 229 G HA2 -0.152 3.806 3.960 -0.002 0.000 0.240 229 G HA3 -0.152 3.806 3.960 -0.002 0.000 0.240 229 G C -0.730 174.176 174.900 0.011 0.000 1.172 229 G CA -0.445 44.662 45.100 0.012 0.000 0.949 229 G HN 0.602 nan 8.290 nan 0.000 0.574 230 A N -1.158 121.672 122.820 0.016 0.000 2.594 230 A HA 0.822 5.141 4.320 -0.002 0.000 0.295 230 A C -1.104 176.490 177.584 0.018 0.000 1.071 230 A CA 0.345 52.392 52.037 0.016 0.000 0.685 230 A CB 1.798 20.809 19.000 0.019 0.000 1.285 230 A HN 2.044 nan 8.150 nan 0.000 0.405 231 L N 1.853 123.085 121.223 0.016 0.000 2.343 231 L HA 0.772 5.110 4.340 -0.002 0.000 0.278 231 L C 0.159 177.039 176.870 0.017 0.000 0.996 231 L CA -0.298 54.551 54.840 0.016 0.000 0.831 231 L CB 1.531 43.597 42.059 0.012 0.000 1.232 231 L HN 0.922 nan 8.230 nan 0.000 0.413 232 G N 4.232 113.044 108.800 0.020 0.000 2.415 232 G HA2 0.608 4.567 3.960 -0.002 0.000 0.327 232 G HA3 0.608 4.567 3.960 -0.002 0.000 0.327 232 G C -1.184 173.726 174.900 0.018 0.000 1.182 232 G CA -0.423 44.689 45.100 0.021 0.000 0.924 232 G HN 0.658 nan 8.290 nan 0.000 0.470 233 V N -0.030 119.894 119.914 0.016 0.000 2.925 233 V HA 0.935 5.054 4.120 -0.002 0.000 0.311 233 V C -1.148 174.955 176.094 0.014 0.000 1.104 233 V CA -0.969 61.340 62.300 0.014 0.000 0.954 233 V CB 2.090 33.920 31.823 0.011 0.000 1.022 233 V HN 0.903 nan 8.190 nan 0.000 0.427 234 D N 1.498 121.905 120.400 0.013 0.000 2.744 234 D HA 0.408 5.047 4.640 -0.002 0.000 0.304 234 D C 1.090 177.396 176.300 0.010 0.000 1.179 234 D CA 0.200 54.207 54.000 0.012 0.000 1.024 234 D CB 1.119 41.927 40.800 0.013 0.000 1.453 234 D HN 0.799 nan 8.370 nan 0.000 0.529 235 S N -0.830 114.875 115.700 0.009 0.000 2.399 235 S HA -0.172 4.297 4.470 -0.002 0.000 0.231 235 S C 0.953 175.558 174.600 0.007 0.000 1.022 235 S CA 1.098 59.303 58.200 0.008 0.000 0.983 235 S CB -0.444 62.760 63.200 0.007 0.000 0.803 235 S HN 0.534 nan 8.310 nan 0.000 0.480 236 E N 0.980 121.185 120.200 0.007 0.000 2.372 236 E HA 0.296 4.645 4.350 -0.002 0.000 0.201 236 E C -0.085 176.519 176.600 0.007 0.000 0.938 236 E CA 0.180 56.584 56.400 0.007 0.000 0.944 236 E CB -0.010 29.694 29.700 0.006 0.000 0.937 236 E HN 0.631 nan 8.360 nan 0.000 0.495 237 N N -0.658 118.047 118.700 0.008 0.000 2.455 237 N HA 0.339 5.078 4.740 -0.002 0.000 0.278 237 N C -1.676 173.840 175.510 0.010 0.000 1.291 237 N CA -0.535 52.520 53.050 0.009 0.000 0.780 237 N CB 2.706 41.199 38.487 0.010 0.000 1.520 237 N HN -0.042 nan 8.380 nan 0.000 0.486 238 C N 1.792 121.098 119.300 0.010 0.000 2.482 238 C HA 0.715 5.174 4.460 -0.002 0.000 0.317 238 C C -1.124 173.873 174.990 0.012 0.000 1.197 238 C CA -0.493 58.531 59.018 0.011 0.000 1.432 238 C CB -0.528 27.217 27.740 0.009 0.000 2.062 238 C HN 0.722 nan 8.230 nan 0.000 0.471 239 I N 5.345 125.924 120.570 0.015 0.000 2.533 239 I HA 0.449 4.618 4.170 -0.002 0.000 0.290 239 I C -1.028 175.100 176.117 0.019 0.000 1.056 239 I CA -0.125 61.185 61.300 0.017 0.000 1.057 239 I CB 1.833 39.846 38.000 0.023 0.000 1.240 239 I HN 0.869 nan 8.210 nan 0.000 0.423 240 Q N 6.268 126.077 119.800 0.016 0.000 2.331 240 Q HA 0.629 4.968 4.340 -0.002 0.000 0.267 240 Q C -2.100 173.912 176.000 0.020 0.000 1.006 240 Q CA -0.626 55.187 55.803 0.017 0.000 0.818 240 Q CB 2.233 30.978 28.738 0.012 0.000 1.276 240 Q HN 0.544 nan 8.270 nan 0.000 0.450 241 V N 4.289 124.219 119.914 0.026 0.000 2.531 241 V HA 0.443 4.562 4.120 -0.002 0.000 0.301 241 V C -0.795 175.317 176.094 0.030 0.000 1.034 241 V CA -0.817 61.502 62.300 0.031 0.000 0.865 241 V CB 1.728 33.579 31.823 0.047 0.000 0.995 241 V HN 0.653 nan 8.190 nan 0.000 0.424 242 V N 7.796 127.728 119.914 0.031 0.000 2.472 242 V HA 0.642 4.761 4.120 -0.002 0.000 0.290 242 V C -2.113 174.008 176.094 0.045 0.000 1.037 242 V CA -2.064 60.255 62.300 0.031 0.000 0.908 242 V CB 2.291 34.130 31.823 0.027 0.000 0.985 242 V HN 0.834 nan 8.190 nan 0.000 0.454 243 P HA 0.326 nan 4.420 nan 0.000 0.271 243 P C -2.719 174.615 177.300 0.056 0.000 1.233 243 P CA -1.001 62.125 63.100 0.044 0.000 0.789 243 P CB -0.380 31.332 31.700 0.019 0.000 0.951 244 P HA 0.163 nan 4.420 nan 0.000 0.272 244 P C -2.145 175.152 177.300 -0.005 0.000 1.240 244 P CA -1.249 61.875 63.100 0.041 0.000 0.791 244 P CB -0.941 30.726 31.700 -0.056 0.000 0.978 245 P HA 0.053 nan 4.420 nan 0.000 0.220 245 P C -0.224 177.053 177.300 -0.040 0.000 1.806 245 P CA -0.088 63.001 63.100 -0.019 0.000 0.976 245 P CB -0.358 31.337 31.700 -0.008 0.000 1.952 246 V N -2.271 117.615 119.914 -0.047 0.000 3.336 246 V HA 0.808 4.927 4.120 -0.002 0.000 0.314 246 V C 0.567 176.641 176.094 -0.033 0.000 1.088 246 V CA -1.166 61.104 62.300 -0.051 0.000 1.033 246 V CB -0.256 31.530 31.823 -0.062 0.000 1.181 246 V HN 0.210 nan 8.190 nan 0.000 0.449 247 K N 0.234 120.616 120.400 -0.030 0.000 2.319 247 K HA 0.588 4.907 4.320 -0.002 0.000 0.265 247 K C 0.233 176.822 176.600 -0.018 0.000 1.000 247 K CA 0.451 56.725 56.287 -0.021 0.000 0.943 247 K CB 0.552 33.040 32.500 -0.020 0.000 0.950 247 K HN 1.363 nan 8.250 nan 0.000 0.485 248 S N 0.020 115.712 115.700 -0.014 0.000 2.526 248 S HA 0.621 5.090 4.470 -0.002 0.000 0.293 248 S C -0.470 174.126 174.600 -0.006 0.000 1.092 248 S CA 0.472 58.665 58.200 -0.012 0.000 0.980 248 S CB 1.482 64.674 63.200 -0.013 0.000 1.048 248 S HN 1.242 nan 8.310 nan 0.000 0.483 249 Q N 1.128 120.926 119.800 -0.004 0.000 3.394 249 Q HA 0.660 4.999 4.340 -0.002 0.000 0.285 249 Q C -0.240 175.764 176.000 0.006 0.000 0.866 249 Q CA -0.038 55.770 55.803 0.007 0.000 0.844 249 Q CB 0.415 29.166 28.738 0.022 0.000 1.472 249 Q HN 1.385 nan 8.270 nan 0.000 0.401 254 A N 0.223 123.022 122.820 -0.034 0.000 1.898 254 A HA 0.303 4.622 4.320 -0.002 0.000 0.216 254 A C 2.525 180.087 177.584 -0.037 0.000 1.181 254 A CA 2.673 54.688 52.037 -0.037 0.000 0.620 254 A CB -0.546 18.436 19.000 -0.030 0.000 0.819 254 A HN 1.032 nan 8.150 nan 0.000 0.442 255 G N -0.349 108.433 108.800 -0.031 0.000 2.394 255 G HA2 -0.165 3.793 3.960 -0.002 0.000 0.215 255 G HA3 -0.165 3.793 3.960 -0.002 0.000 0.215 255 G C 1.104 175.985 174.900 -0.031 0.000 1.165 255 G CA 1.095 46.179 45.100 -0.027 0.000 0.784 255 G HN 0.440 nan 8.290 nan 0.000 0.535 256 D N 0.701 121.079 120.400 -0.037 0.000 2.178 256 D HA -0.032 4.607 4.640 -0.002 0.000 0.202 256 D C 2.782 179.050 176.300 -0.054 0.000 0.974 256 D CA 0.897 54.872 54.000 -0.043 0.000 0.841 256 D CB -0.124 40.645 40.800 -0.051 0.000 0.953 256 D HN 0.223 nan 8.370 nan 0.000 0.478 257 S N 0.430 116.093 115.700 -0.062 0.000 2.368 257 S HA -0.112 4.357 4.470 -0.002 0.000 0.224 257 S C 1.887 176.437 174.600 -0.083 0.000 1.029 257 S CA 0.676 58.829 58.200 -0.078 0.000 0.988 257 S CB -0.116 63.037 63.200 -0.079 0.000 0.838 257 S HN 0.287 nan 8.310 nan 0.000 0.462 258 M N 1.253 120.812 119.600 -0.068 0.000 2.117 258 M HA -0.105 4.374 4.480 -0.002 0.000 0.262 258 M C 1.904 178.186 176.300 -0.031 0.000 1.065 258 M CA 1.505 56.770 55.300 -0.059 0.000 1.114 258 M CB -0.285 32.292 32.600 -0.038 0.000 1.361 258 M HN 0.142 nan 8.290 nan 0.000 0.408 259 V N 0.594 120.495 119.914 -0.022 0.000 2.343 259 V HA -0.199 3.920 4.120 -0.002 0.000 0.247 259 V C 2.630 178.723 176.094 -0.002 0.000 1.051 259 V CA 2.107 64.403 62.300 -0.006 0.000 1.036 259 V CB -1.638 30.181 31.823 -0.007 0.000 0.654 259 V HN 0.747 nan 8.190 nan 0.000 0.451 260 G N -0.373 108.416 108.800 -0.018 0.000 2.446 260 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.217 260 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.217 260 G C 1.792 176.705 174.900 0.023 0.000 1.168 260 G CA 1.196 46.289 45.100 -0.012 0.000 0.771 260 G HN 0.616 nan 8.290 nan 0.000 0.551 261 A N 0.616 123.440 122.820 0.005 0.000 1.883 261 A HA -0.002 4.316 4.320 -0.002 0.000 0.217 261 A C 2.490 180.195 177.584 0.202 0.000 1.186 261 A CA 1.966 54.059 52.037 0.093 0.000 0.624 261 A CB -0.384 18.500 19.000 -0.193 0.000 0.822 261 A HN 0.388 nan 8.150 nan 0.000 0.444 262 M N -0.865 118.795 119.600 0.100 0.000 2.229 262 M HA -0.104 4.375 4.480 -0.002 0.000 0.264 262 M C 2.112 178.448 176.300 0.060 0.000 1.063 262 M CA 1.708 57.062 55.300 0.089 0.000 1.114 262 M CB -0.654 31.979 32.600 0.055 0.000 1.387 262 M HN 0.442 nan 8.290 nan 0.000 0.420 263 T N 1.269 115.851 114.554 0.048 0.000 2.737 263 T HA -0.061 4.288 4.350 -0.002 0.000 0.265 263 T C 1.870 176.585 174.700 0.025 0.000 1.038 263 T CA 0.910 63.029 62.100 0.031 0.000 1.144 263 T CB -0.236 68.647 68.868 0.024 0.000 0.866 263 T HN 0.311 nan 8.240 nan 0.000 0.434 264 L N 0.652 121.898 121.223 0.038 0.000 2.013 264 L HA -0.176 4.162 4.340 -0.002 0.000 0.212 264 L C 2.778 179.628 176.870 -0.033 0.000 1.073 264 L CA 1.378 56.226 54.840 0.014 0.000 0.753 264 L CB -0.325 41.769 42.059 0.057 0.000 0.890 264 L HN 0.147 nan 8.230 nan 0.000 0.432 265 K N -0.406 119.974 120.400 -0.033 0.000 2.057 265 K HA -0.188 4.131 4.320 -0.002 0.000 0.207 265 K C 1.973 178.549 176.600 -0.041 0.000 1.049 265 K CA 1.149 57.384 56.287 -0.086 0.000 0.931 265 K CB -0.564 31.900 32.500 -0.060 0.000 0.714 265 K HN 0.169 nan 8.250 nan 0.000 0.440 266 L N 1.074 122.292 121.223 -0.008 0.000 2.093 266 L HA -0.071 4.268 4.340 -0.002 0.000 0.208 266 L C 2.146 179.013 176.870 -0.005 0.000 1.085 266 L CA 1.731 56.571 54.840 -0.000 0.000 0.755 266 L CB -0.652 41.415 42.059 0.013 0.000 0.904 266 L HN 0.127 nan 8.230 nan 0.000 0.435 267 A N -1.010 121.805 122.820 -0.008 0.000 2.019 267 A HA -0.191 4.127 4.320 -0.002 0.000 0.219 267 A C 1.942 179.513 177.584 -0.021 0.000 1.164 267 A CA 1.723 53.754 52.037 -0.010 0.000 0.644 267 A CB -0.529 18.463 19.000 -0.013 0.000 0.805 267 A HN 0.637 nan 8.150 nan 0.000 0.449 268 E N -0.820 119.358 120.200 -0.037 0.000 2.419 268 E HA 0.051 4.400 4.350 -0.002 0.000 0.190 268 E C 0.056 176.636 176.600 -0.035 0.000 1.040 268 E CA -0.118 56.255 56.400 -0.045 0.000 0.900 268 E CB -0.063 29.589 29.700 -0.080 0.000 1.054 268 E HN 0.545 nan 8.360 nan 0.000 0.462 269 N N 0.910 119.597 118.700 -0.022 0.000 2.721 269 N HA -0.225 4.513 4.740 -0.002 0.000 0.249 269 N C -0.744 174.758 175.510 -0.014 0.000 1.072 269 N CA 0.651 53.693 53.050 -0.013 0.000 0.710 269 N CB -1.017 37.464 38.487 -0.009 0.000 0.993 269 N HN 0.340 nan 8.380 nan 0.000 0.547 270 A N -0.189 122.618 122.820 -0.021 0.000 2.366 270 A HA 0.525 4.844 4.320 -0.002 0.000 0.249 270 A C 0.937 178.523 177.584 0.003 0.000 1.084 270 A CA 0.213 52.241 52.037 -0.016 0.000 0.794 270 A CB 0.184 19.164 19.000 -0.034 0.000 1.034 270 A HN 0.969 nan 8.150 nan 0.000 0.491 271 S N 0.474 116.181 115.700 0.012 0.000 2.589 271 S HA 0.168 4.637 4.470 -0.002 0.000 0.265 271 S C 1.067 175.684 174.600 0.030 0.000 1.342 271 S CA 0.115 58.327 58.200 0.020 0.000 1.005 271 S CB 0.368 63.581 63.200 0.022 0.000 0.909 271 S HN 1.172 nan 8.310 nan 0.000 0.555 272 L N 1.091 122.331 121.223 0.028 0.000 2.012 272 L HA -0.099 4.240 4.340 -0.002 0.000 0.210 272 L C 2.627 179.526 176.870 0.048 0.000 1.073 272 L CA 2.456 57.316 54.840 0.033 0.000 0.748 272 L CB -1.099 40.975 42.059 0.026 0.000 0.891 272 L HN 1.026 nan 8.230 nan 0.000 0.431 273 E N -0.604 119.623 120.200 0.046 0.000 2.085 273 E HA -0.275 4.073 4.350 -0.002 0.000 0.194 273 E C 1.971 178.631 176.600 0.100 0.000 0.994 273 E CA 1.716 58.150 56.400 0.057 0.000 0.801 273 E CB -0.120 29.602 29.700 0.037 0.000 0.743 273 E HN 0.693 nan 8.360 nan 0.000 0.453 274 E N 0.207 120.472 120.200 0.108 0.000 2.106 274 E HA -0.183 4.166 4.350 -0.002 0.000 0.192 274 E C 2.108 178.819 176.600 0.185 0.000 0.984 274 E CA 1.106 57.618 56.400 0.186 0.000 0.806 274 E CB -0.144 29.631 29.700 0.125 0.000 0.750 274 E HN 0.345 nan 8.360 nan 0.000 0.458 275 M N 0.693 120.357 119.600 0.107 0.000 2.086 275 M HA -0.179 4.300 4.480 -0.002 0.000 0.261 275 M C 2.164 178.544 176.300 0.134 0.000 1.067 275 M CA 1.448 56.808 55.300 0.100 0.000 1.116 275 M CB 0.081 32.717 32.600 0.060 0.000 1.348 275 M HN 0.009 nan 8.290 nan 0.000 0.407 276 V N 0.349 120.331 119.914 0.114 0.000 2.358 276 V HA -0.237 3.882 4.120 -0.002 0.000 0.246 276 V C 2.294 178.469 176.094 0.135 0.000 1.047 276 V CA 1.821 64.180 62.300 0.099 0.000 1.035 276 V CB -0.876 30.989 31.823 0.070 0.000 0.658 276 V HN 0.486 nan 8.190 nan 0.000 0.452 277 R N -0.998 119.620 120.500 0.196 0.000 2.081 277 R HA -0.164 4.175 4.340 -0.002 0.000 0.235 277 R C 2.231 178.755 176.300 0.373 0.000 1.131 277 R CA 1.931 58.192 56.100 0.268 0.000 0.960 277 R CB -0.456 30.024 30.300 0.300 0.000 0.856 277 R HN 0.469 nan 8.270 nan 0.000 0.436 278 F N 0.683 120.737 119.950 0.174 0.000 2.186 278 F HA 0.001 4.526 4.527 -0.002 0.000 0.299 278 F C 2.173 177.949 175.800 -0.039 0.000 1.090 278 F CA 1.423 59.377 58.000 -0.077 0.000 1.307 278 F CB -0.593 38.179 39.000 -0.379 0.000 1.019 278 F HN 0.007 nan 8.300 nan 0.000 0.489 279 G N -0.431 108.406 108.800 0.062 0.000 2.418 279 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.217 279 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.217 279 G C 1.803 176.673 174.900 -0.051 0.000 1.158 279 G CA 1.117 46.203 45.100 -0.022 0.000 0.771 279 G HN 0.288 nan 8.290 nan 0.000 0.545 280 V N 1.497 121.414 119.914 0.005 0.000 2.427 280 V HA -0.097 4.021 4.120 -0.002 0.000 0.248 280 V C 3.310 179.390 176.094 -0.022 0.000 1.051 280 V CA 1.899 64.202 62.300 0.004 0.000 1.048 280 V CB -0.710 31.138 31.823 0.041 0.000 0.666 280 V HN 0.477 nan 8.190 nan 0.000 0.456 281 A N 0.082 122.887 122.820 -0.025 0.000 1.883 281 A HA -0.151 4.168 4.320 -0.002 0.000 0.217 281 A C 2.416 179.898 177.584 -0.170 0.000 1.186 281 A CA 2.225 54.226 52.037 -0.060 0.000 0.624 281 A CB -0.783 18.213 19.000 -0.007 0.000 0.822 281 A HN 0.567 nan 8.150 nan 0.000 0.444 282 A N -0.635 122.006 122.820 -0.297 0.000 1.898 282 A HA 0.189 4.508 4.320 -0.002 0.000 0.216 282 A C 2.413 179.907 177.584 -0.149 0.000 1.181 282 A CA 1.794 53.661 52.037 -0.283 0.000 0.620 282 A CB -1.358 17.417 19.000 -0.375 0.000 0.819 282 A HN 0.721 nan 8.150 nan 0.000 0.442 283 G N -0.753 107.980 108.800 -0.112 0.000 2.446 283 G HA2 -0.234 3.724 3.960 -0.002 0.000 0.217 283 G HA3 -0.234 3.724 3.960 -0.002 0.000 0.217 283 G C 1.963 176.831 174.900 -0.054 0.000 1.168 283 G CA 1.554 46.614 45.100 -0.068 0.000 0.771 283 G HN 0.560 nan 8.290 nan 0.000 0.551 284 S N 0.739 116.409 115.700 -0.051 0.000 2.355 284 S HA 0.053 4.522 4.470 -0.002 0.000 0.222 284 S C 2.762 177.336 174.600 -0.043 0.000 1.031 284 S CA 1.594 59.772 58.200 -0.037 0.000 0.993 284 S CB -0.531 62.655 63.200 -0.025 0.000 0.859 284 S HN 0.576 nan 8.310 nan 0.000 0.453 285 A N 1.372 124.156 122.820 -0.059 0.000 1.940 285 A HA 0.076 4.394 4.320 -0.002 0.000 0.219 285 A C 2.432 179.991 177.584 -0.042 0.000 1.176 285 A CA 2.013 54.017 52.037 -0.055 0.000 0.631 285 A CB -1.343 17.610 19.000 -0.077 0.000 0.814 285 A HN 0.793 nan 8.150 nan 0.000 0.446 286 A N -0.520 122.273 122.820 -0.045 0.000 1.969 286 A HA -0.047 4.272 4.320 -0.002 0.000 0.218 286 A C 2.300 179.867 177.584 -0.028 0.000 1.169 286 A CA 2.236 54.253 52.037 -0.032 0.000 0.635 286 A CB -1.094 17.883 19.000 -0.038 0.000 0.810 286 A HN 0.792 nan 8.150 nan 0.000 0.445 287 T N -2.937 111.600 114.554 -0.028 0.000 3.081 287 T HA 0.277 4.626 4.350 -0.002 0.000 0.255 287 T C 0.718 175.407 174.700 -0.019 0.000 1.113 287 T CA -0.166 61.921 62.100 -0.022 0.000 1.082 287 T CB -0.360 68.496 68.868 -0.021 0.000 0.939 287 T HN 0.015 nan 8.240 nan 0.000 0.506 294 L N 1.229 122.475 121.223 0.037 0.000 2.488 294 L HA 0.679 5.018 4.340 -0.002 0.000 0.249 294 L C 1.293 178.211 176.870 0.080 0.000 1.151 294 L CA -0.833 54.033 54.840 0.043 0.000 0.806 294 L CB 1.385 43.454 42.059 0.016 0.000 1.261 294 L HN 1.002 nan 8.230 nan 0.000 0.484 295 C N -0.185 119.145 119.300 0.051 0.000 2.653 295 C HA 0.389 4.848 4.460 -0.002 0.000 0.421 295 C C 0.900 175.952 174.990 0.103 0.000 1.334 295 C CA -1.229 57.803 59.018 0.024 0.000 1.885 295 C CB -0.527 27.178 27.740 -0.060 0.000 2.645 295 C HN 0.774 nan 8.230 nan 0.000 0.601 296 S N 0.876 116.595 115.700 0.032 0.000 2.672 296 S HA 0.263 4.732 4.470 -0.002 0.000 0.276 296 S C 0.711 175.342 174.600 0.051 0.000 1.207 296 S CA 0.188 58.402 58.200 0.023 0.000 1.002 296 S CB 0.503 63.692 63.200 -0.018 0.000 0.998 296 S HN 0.962 nan 8.310 nan 0.000 0.542 297 H N 0.793 119.865 119.070 0.005 0.000 2.299 297 H HA -0.047 4.508 4.556 -0.002 0.000 0.302 297 H C 1.085 176.432 175.328 0.033 0.000 1.078 297 H CA 2.489 58.556 56.048 0.033 0.000 1.323 297 H CB -0.258 29.528 29.762 0.040 0.000 1.381 297 H HN 0.726 nan 8.280 nan 0.000 0.498 298 D N 0.223 120.728 120.400 0.175 0.000 2.117 298 D HA -0.136 4.503 4.640 -0.002 0.000 0.197 298 D C 1.690 178.011 176.300 0.034 0.000 0.987 298 D CA 1.212 55.285 54.000 0.121 0.000 0.829 298 D CB -0.321 40.538 40.800 0.099 0.000 0.961 298 D HN 0.483 nan 8.370 nan 0.000 0.460 299 D N -0.024 120.381 120.400 0.007 0.000 2.097 299 D HA -0.078 4.561 4.640 -0.002 0.000 0.197 299 D C 1.995 178.273 176.300 -0.036 0.000 0.984 299 D CA 1.140 55.131 54.000 -0.015 0.000 0.826 299 D CB -0.446 40.340 40.800 -0.023 0.000 0.973 299 D HN 0.147 nan 8.370 nan 0.000 0.460 300 T N 0.679 115.182 114.554 -0.084 0.000 2.746 300 T HA -0.189 4.160 4.350 -0.002 0.000 0.267 300 T C 1.890 176.553 174.700 -0.062 0.000 1.039 300 T CA 1.269 63.276 62.100 -0.155 0.000 1.142 300 T CB -0.142 68.538 68.868 -0.313 0.000 0.866 300 T HN 0.023 nan 8.240 nan 0.000 0.444 301 Q N 1.399 121.168 119.800 -0.051 0.000 2.119 301 Q HA -0.002 4.336 4.340 -0.002 0.000 0.201 301 Q C 2.175 178.259 176.000 0.140 0.000 0.972 301 Q CA 1.555 57.408 55.803 0.084 0.000 0.847 301 Q CB -0.230 28.515 28.738 0.011 0.000 0.903 301 Q HN 0.460 nan 8.270 nan 0.000 0.433 302 K N -0.255 120.192 120.400 0.079 0.000 2.057 302 K HA -0.123 4.196 4.320 -0.002 0.000 0.207 302 K C 1.887 178.545 176.600 0.096 0.000 1.049 302 K CA 1.509 57.841 56.287 0.075 0.000 0.931 302 K CB -0.178 32.342 32.500 0.033 0.000 0.714 302 K HN 0.318 nan 8.250 nan 0.000 0.440 303 I N -0.079 120.542 120.570 0.085 0.000 2.286 303 I HA -0.237 3.932 4.170 -0.002 0.000 0.245 303 I C 2.315 178.545 176.117 0.187 0.000 1.104 303 I CA 0.952 62.316 61.300 0.107 0.000 1.397 303 I CB -0.361 37.669 38.000 0.051 0.000 1.072 303 I HN 0.213 nan 8.210 nan 0.000 0.417 304 Y N 1.882 122.227 120.300 0.075 0.000 2.181 304 Y HA -0.292 4.257 4.550 -0.002 0.000 0.288 304 Y C 2.601 178.575 175.900 0.124 0.000 1.146 304 Y CA 1.556 59.734 58.100 0.129 0.000 1.164 304 Y CB -0.088 38.518 38.460 0.242 0.000 0.982 304 Y HN 0.118 nan 8.280 nan 0.000 0.515 305 A N -0.326 122.537 122.820 0.073 0.000 1.883 305 A HA -0.276 4.043 4.320 -0.002 0.000 0.217 305 A C 2.103 179.673 177.584 -0.022 0.000 1.186 305 A CA 1.797 53.821 52.037 -0.022 0.000 0.624 305 A CB -1.600 17.446 19.000 0.077 0.000 0.822 305 A HN 0.745 nan 8.150 nan 0.000 0.444 306 Y N 0.374 120.641 120.300 -0.055 0.000 2.145 306 Y HA -0.172 4.377 4.550 -0.002 0.000 0.286 306 Y C 2.057 177.914 175.900 -0.072 0.000 1.145 306 Y CA 1.920 59.992 58.100 -0.048 0.000 1.148 306 Y CB -0.169 38.279 38.460 -0.020 0.000 0.981 306 Y HN 0.221 nan 8.280 nan 0.000 0.507 307 L N -0.998 120.219 121.223 -0.010 0.000 2.191 307 L HA -0.202 4.137 4.340 -0.002 0.000 0.212 307 L C 1.948 178.697 176.870 -0.201 0.000 1.103 307 L CA 1.378 56.164 54.840 -0.090 0.000 0.769 307 L CB -0.429 41.636 42.059 0.011 0.000 0.908 307 L HN 0.119 nan 8.230 nan 0.000 0.438 308 S N -1.296 114.223 115.700 -0.302 0.000 2.556 308 S HA 0.129 4.598 4.470 -0.002 0.000 0.216 308 S C 0.877 175.342 174.600 -0.226 0.000 0.970 308 S CA -0.358 57.642 58.200 -0.334 0.000 0.912 308 S CB 0.030 62.868 63.200 -0.604 0.000 0.790 308 S HN 0.272 nan 8.310 nan 0.000 0.504 309 R N 0.000 120.369 120.500 -0.218 0.000 2.786 309 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 309 R CA 0.000 55.993 56.100 -0.178 0.000 0.921 309 R CB 0.000 30.156 30.300 -0.240 0.000 0.687 309 R HN 0.000 nan 8.270 nan 0.000 0.535