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_A 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 TVGAGDSMVG AMTLKLAENA SLEEMVRFGV AAGSAATLNQ GTRLCSHDDT 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 V N 1.519 121.434 119.914 0.001 0.000 2.904 2 V HA 0.675 4.795 4.120 0.000 0.000 0.305 2 V C 0.192 176.291 176.094 0.008 0.000 1.067 2 V CA -0.669 61.639 62.300 0.015 0.000 1.044 2 V CB 1.212 33.051 31.823 0.026 0.000 1.050 2 V HN 1.006 nan 8.190 nan 0.000 0.475 3 R N 1.804 122.320 120.500 0.026 0.000 2.641 3 R HA 0.580 4.920 4.340 0.000 0.000 0.269 3 R C -0.671 175.613 176.300 -0.026 0.000 1.074 3 R CA -0.263 55.823 56.100 -0.024 0.000 1.133 3 R CB 0.706 31.014 30.300 0.013 0.000 1.029 3 R HN 0.713 nan 8.270 nan 0.000 0.488 4 I N 2.269 122.728 120.570 -0.186 0.000 2.465 4 I HA 0.334 4.504 4.170 0.000 0.000 0.291 4 I C -1.022 174.900 176.117 -0.325 0.000 1.014 4 I CA -0.779 60.449 61.300 -0.119 0.000 1.093 4 I CB 1.346 39.302 38.000 -0.073 0.000 1.267 4 I HN 0.417 nan 8.210 nan 0.000 0.431 5 Y N 2.528 122.833 120.300 0.007 0.000 2.536 5 Y HA 0.637 5.187 4.550 -0.000 0.000 0.347 5 Y C 0.390 176.299 175.900 0.015 0.000 1.000 5 Y CA -0.828 57.278 58.100 0.011 0.000 1.051 5 Y CB 2.385 40.848 38.460 0.004 0.000 1.259 5 Y HN 0.547 nan 8.280 nan 0.000 0.468 6 T N -0.135 114.525 114.554 0.177 0.000 2.916 6 T HA 0.755 5.105 4.350 0.000 0.000 0.292 6 T C -1.831 172.944 174.700 0.125 0.000 1.055 6 T CA -0.793 61.377 62.100 0.117 0.000 1.009 6 T CB 1.840 70.750 68.868 0.069 0.000 1.118 6 T HN 0.517 nan 8.240 nan 0.000 0.497 7 L N 1.431 122.709 121.223 0.091 0.000 2.409 7 L HA 0.726 5.066 4.340 0.000 0.000 0.272 7 L C -0.813 176.106 176.870 0.081 0.000 0.980 7 L CA -0.119 54.773 54.840 0.087 0.000 0.826 7 L CB 2.295 44.383 42.059 0.049 0.000 1.268 7 L HN 0.962 nan 8.230 nan 0.000 0.407 8 T N 6.347 120.968 114.554 0.111 0.000 2.991 8 T HA 0.346 4.696 4.350 0.000 0.000 0.347 8 T C 1.259 176.027 174.700 0.113 0.000 1.122 8 T CA -0.288 61.861 62.100 0.082 0.000 1.062 8 T CB 0.655 69.536 68.868 0.021 0.000 1.043 8 T HN 0.560 nan 8.240 nan 0.000 0.491 9 L N 1.265 122.548 121.223 0.099 0.000 2.291 9 L HA 0.200 4.540 4.340 0.000 0.000 0.214 9 L C 1.538 178.476 176.870 0.113 0.000 1.120 9 L CA 0.554 55.466 54.840 0.121 0.000 0.799 9 L CB 0.013 42.159 42.059 0.145 0.000 0.925 9 L HN 0.613 nan 8.230 nan 0.000 0.446 10 A N -0.005 122.865 122.820 0.084 0.000 2.978 10 A HA 0.531 4.851 4.320 0.000 0.000 0.341 10 A C -2.481 175.126 177.584 0.037 0.000 1.105 10 A CA -1.198 50.880 52.037 0.069 0.000 0.819 10 A CB -0.068 18.968 19.000 0.059 0.000 1.080 10 A HN -0.100 nan 8.150 nan 0.000 0.476 11 P HA 0.378 nan 4.420 nan 0.000 0.274 11 P C 0.037 177.322 177.300 -0.024 0.000 1.260 11 P CA -0.175 62.894 63.100 -0.052 0.000 0.793 11 P CB 0.985 32.634 31.700 -0.085 0.000 1.048 12 S N 0.119 115.784 115.700 -0.059 0.000 2.546 12 S HA 0.479 4.949 4.470 0.000 0.000 0.272 12 S C -1.488 173.093 174.600 -0.032 0.000 1.140 12 S CA -0.714 57.478 58.200 -0.014 0.000 0.920 12 S CB 0.310 63.513 63.200 0.005 0.000 1.083 12 S HN 0.295 nan 8.310 nan 0.000 0.476 13 L N 4.205 125.428 121.223 0.000 0.000 2.295 13 L HA 0.531 4.871 4.340 0.000 0.000 0.288 13 L C -0.966 175.943 176.870 0.064 0.000 1.079 13 L CA 0.128 54.963 54.840 -0.009 0.000 0.830 13 L CB 0.253 42.286 42.059 -0.043 0.000 1.200 13 L HN 0.547 nan 8.230 nan 0.000 0.438 14 D N 3.164 123.596 120.400 0.053 0.000 2.325 14 D HA 0.240 4.880 4.640 0.000 0.000 0.251 14 D C -0.081 176.270 176.300 0.085 0.000 1.196 14 D CA 0.276 54.315 54.000 0.065 0.000 0.866 14 D CB 1.001 41.811 40.800 0.016 0.000 1.101 14 D HN 0.620 nan 8.370 nan 0.000 0.476 15 S N 0.784 116.524 115.700 0.065 0.000 2.541 15 S HA 0.820 5.290 4.470 0.000 0.000 0.283 15 S C -0.308 174.244 174.600 -0.080 0.000 1.196 15 S CA -0.929 57.188 58.200 -0.138 0.000 1.062 15 S CB 2.038 65.168 63.200 -0.118 0.000 1.009 15 S HN 0.402 nan 8.310 nan 0.000 0.502 16 A N 1.637 124.356 122.820 -0.168 0.000 2.393 16 A HA 0.860 5.180 4.320 0.000 0.000 0.306 16 A C -0.185 177.380 177.584 -0.031 0.000 1.050 16 A CA -0.728 51.303 52.037 -0.010 0.000 0.724 16 A CB 1.915 20.880 19.000 -0.060 0.000 1.248 16 A HN 0.963 nan 8.150 nan 0.000 0.424 17 T N 1.011 115.611 114.554 0.077 0.000 2.841 17 T HA 0.711 5.061 4.350 0.000 0.000 0.296 17 T C -1.381 173.388 174.700 0.115 0.000 1.166 17 T CA -0.361 61.769 62.100 0.049 0.000 1.007 17 T CB 0.753 69.633 68.868 0.020 0.000 1.253 17 T HN 0.551 nan 8.240 nan 0.000 0.511 18 I N 1.802 122.427 120.570 0.091 0.000 2.509 18 I HA 0.587 4.757 4.170 0.000 0.000 0.293 18 I C -0.252 175.917 176.117 0.087 0.000 1.020 18 I CA -0.776 60.605 61.300 0.135 0.000 1.088 18 I CB 2.379 40.461 38.000 0.138 0.000 1.267 18 I HN 0.518 nan 8.210 nan 0.000 0.430 19 T N 5.600 120.203 114.554 0.081 0.000 2.933 19 T HA 0.415 4.765 4.350 0.000 0.000 0.305 19 T C -2.149 172.575 174.700 0.040 0.000 1.092 19 T CA -1.701 60.425 62.100 0.042 0.000 1.008 19 T CB 2.058 70.932 68.868 0.009 0.000 1.102 19 T HN 0.328 nan 8.240 nan 0.000 0.469 20 P HA -0.001 nan 4.420 nan 0.000 0.216 20 P C -0.055 177.273 177.300 0.047 0.000 1.153 20 P CA 1.076 64.204 63.100 0.046 0.000 0.844 20 P CB 0.391 32.122 31.700 0.053 0.000 0.787 21 Q N -0.793 119.047 119.800 0.068 0.000 2.433 21 Q HA 0.588 4.928 4.340 0.000 0.000 0.279 21 Q C -0.731 175.305 176.000 0.060 0.000 1.105 21 Q CA -0.811 55.061 55.803 0.115 0.000 0.815 21 Q CB 2.922 31.809 28.738 0.247 0.000 1.403 21 Q HN 0.077 nan 8.270 nan 0.000 0.435 22 I N 2.165 122.782 120.570 0.078 0.000 2.447 22 I HA 0.513 4.683 4.170 0.000 0.000 0.287 22 I C -1.835 174.322 176.117 0.066 0.000 1.023 22 I CA -0.714 60.552 61.300 -0.056 0.000 1.083 22 I CB 0.982 38.884 38.000 -0.163 0.000 1.245 22 I HN 0.660 nan 8.210 nan 0.000 0.434 23 Y N 5.964 126.219 120.300 -0.076 0.000 2.641 23 Y HA 0.738 5.287 4.550 -0.000 0.000 0.333 23 Y C -2.979 172.885 175.900 -0.060 0.000 1.174 23 Y CA -2.114 55.951 58.100 -0.058 0.000 1.057 23 Y CB 0.143 38.581 38.460 -0.037 0.000 1.322 23 Y HN 0.288 nan 8.280 nan 0.000 0.457 24 P HA 0.249 nan 4.420 nan 0.000 0.274 24 P C -0.384 176.932 177.300 0.026 0.000 1.237 24 P CA 0.250 63.348 63.100 -0.003 0.000 0.793 24 P CB 1.593 33.312 31.700 0.033 0.000 0.977 25 E N -1.151 119.029 120.200 -0.032 0.000 4.795 25 E HA -0.170 4.180 4.350 0.000 0.000 0.162 25 E C 1.002 177.590 176.600 -0.020 0.000 1.142 25 E CA 2.271 58.668 56.400 -0.005 0.000 2.419 25 E CB -2.167 27.561 29.700 0.048 0.000 1.740 25 E HN 0.779 nan 8.360 nan 0.000 0.493 26 G N 0.943 109.744 108.800 0.001 0.000 2.527 26 G HA2 0.346 4.306 3.960 0.000 0.000 0.248 26 G HA3 0.346 4.306 3.960 0.000 0.000 0.248 26 G C -0.489 174.319 174.900 -0.153 0.000 1.231 26 G CA -0.120 44.993 45.100 0.023 0.000 0.838 26 G HN 0.017 nan 8.290 nan 0.000 0.570 27 K N 1.206 121.565 120.400 -0.068 0.000 2.363 27 K HA 0.116 4.436 4.320 0.000 0.000 0.289 27 K C -0.059 176.469 176.600 -0.119 0.000 1.063 27 K CA 0.115 56.349 56.287 -0.088 0.000 0.967 27 K CB 0.574 33.052 32.500 -0.037 0.000 0.987 27 K HN 0.259 nan 8.250 nan 0.000 0.473 28 L N 5.125 126.238 121.223 -0.182 0.000 2.295 28 L HA 0.191 4.531 4.340 0.000 0.000 0.288 28 L C 0.543 177.363 176.870 -0.083 0.000 1.079 28 L CA -0.665 54.072 54.840 -0.171 0.000 0.830 28 L CB 0.192 42.111 42.059 -0.233 0.000 1.200 28 L HN 0.292 nan 8.230 nan 0.000 0.438 29 R N 2.466 122.943 120.500 -0.038 0.000 2.343 29 R HA 0.192 4.532 4.340 0.000 0.000 0.326 29 R C -0.584 175.712 176.300 -0.007 0.000 1.055 29 R CA -0.105 55.986 56.100 -0.014 0.000 0.961 29 R CB 0.164 30.468 30.300 0.006 0.000 0.978 29 R HN 0.569 nan 8.270 nan 0.000 0.443 30 C N 1.709 121.003 119.300 -0.010 0.000 2.397 30 C HA 0.467 4.927 4.460 0.000 0.000 0.343 30 C C 1.017 176.011 174.990 0.008 0.000 1.188 30 C CA -0.706 58.313 59.018 0.002 0.000 1.992 30 C CB 1.659 29.395 27.740 -0.006 0.000 2.358 30 C HN 0.810 nan 8.230 nan 0.000 0.518 31 T N 0.128 114.691 114.554 0.014 0.000 2.849 31 T HA 0.536 4.886 4.350 0.000 0.000 0.284 31 T C 0.222 174.921 174.700 -0.002 0.000 1.004 31 T CA -0.383 61.723 62.100 0.011 0.000 1.021 31 T CB 0.646 69.523 68.868 0.016 0.000 1.013 31 T HN 1.070 nan 8.240 nan 0.000 0.527 32 A N 3.722 126.543 122.820 0.003 0.000 2.561 32 A HA 0.375 4.695 4.320 0.000 0.000 0.251 32 A C -1.438 176.116 177.584 -0.051 0.000 1.062 32 A CA -1.097 50.941 52.037 0.002 0.000 0.761 32 A CB -1.010 18.008 19.000 0.029 0.000 0.986 32 A HN 0.795 nan 8.150 nan 0.000 0.510 33 P HA 0.159 nan 4.420 nan 0.000 0.266 33 P C -0.369 176.647 177.300 -0.474 0.000 1.195 33 P CA 0.043 62.947 63.100 -0.328 0.000 0.768 33 P CB 0.603 32.015 31.700 -0.480 0.000 0.838 34 V N 3.474 123.121 119.914 -0.444 0.000 2.713 34 V HA 0.445 4.565 4.120 0.000 0.000 0.307 34 V C 0.103 175.877 176.094 -0.533 0.000 1.052 34 V CA -0.324 61.775 62.300 -0.336 0.000 0.967 34 V CB 0.920 32.667 31.823 -0.126 0.000 1.019 34 V HN 0.382 nan 8.190 nan 0.000 0.459 35 F N 1.737 121.681 119.950 -0.011 0.000 2.561 35 F HA 0.700 5.227 4.527 0.000 0.000 0.321 35 F C 0.172 175.929 175.800 -0.072 0.000 1.065 35 F CA -0.533 57.417 58.000 -0.084 0.000 0.934 35 F CB 1.949 40.812 39.000 -0.228 0.000 1.215 35 F HN 0.611 nan 8.300 nan 0.000 0.471 36 E N 1.111 121.369 120.200 0.097 0.000 2.412 36 E HA 0.541 4.891 4.350 0.000 0.000 0.279 36 E C -3.275 173.321 176.600 -0.006 0.000 0.984 36 E CA -2.635 53.785 56.400 0.034 0.000 0.788 36 E CB 2.350 32.049 29.700 -0.002 0.000 1.277 36 E HN 0.097 nan 8.360 nan 0.000 0.455 37 P HA 0.286 nan 4.420 nan 0.000 0.271 37 P C -0.513 176.733 177.300 -0.091 0.000 1.218 37 P CA 0.131 63.183 63.100 -0.080 0.000 0.780 37 P CB 0.946 32.590 31.700 -0.093 0.000 0.901 38 G N -0.147 108.582 108.800 -0.119 0.000 2.695 38 G HA2 0.706 4.666 3.960 0.000 0.000 0.290 38 G HA3 0.706 4.666 3.960 0.000 0.000 0.290 38 G C -0.849 173.977 174.900 -0.123 0.000 1.410 38 G CA -0.571 44.473 45.100 -0.094 0.000 0.844 38 G HN 0.759 nan 8.290 nan 0.000 0.478 39 G N -1.754 106.997 108.800 -0.081 0.000 2.742 39 G HA2 0.432 4.392 3.960 0.000 0.000 0.686 39 G HA3 0.432 4.392 3.960 0.000 0.000 0.686 39 G C 0.921 175.781 174.900 -0.067 0.000 1.220 39 G CA 0.267 45.322 45.100 -0.074 0.000 0.783 39 G HN 1.780 nan 8.290 nan 0.000 0.646 40 G N 0.478 109.256 108.800 -0.035 0.000 2.545 40 G HA2 0.158 4.118 3.960 0.000 0.000 0.217 40 G HA3 0.158 4.118 3.960 0.000 0.000 0.217 40 G C 2.010 176.892 174.900 -0.030 0.000 1.218 40 G CA 2.186 47.271 45.100 -0.024 0.000 0.787 40 G HN 1.977 nan 8.290 nan 0.000 0.571 41 G N 0.530 109.318 108.800 -0.020 0.000 2.432 41 G HA2 -0.111 3.849 3.960 0.000 0.000 0.219 41 G HA3 -0.111 3.849 3.960 0.000 0.000 0.219 41 G C 1.810 176.689 174.900 -0.035 0.000 1.135 41 G CA 0.758 45.854 45.100 -0.007 0.000 0.767 41 G HN 0.450 nan 8.290 nan 0.000 0.550 42 I N 0.949 121.464 120.570 -0.092 0.000 2.179 42 I HA -0.166 4.004 4.170 0.000 0.000 0.242 42 I C 2.467 178.515 176.117 -0.115 0.000 1.088 42 I CA 0.817 62.027 61.300 -0.149 0.000 1.357 42 I CB -0.136 37.681 38.000 -0.305 0.000 1.051 42 I HN 0.066 nan 8.210 nan 0.000 0.409 43 N N 0.355 118.996 118.700 -0.099 0.000 2.223 43 N HA -0.124 4.616 4.740 0.000 0.000 0.185 43 N C 1.913 177.376 175.510 -0.078 0.000 1.016 43 N CA 1.114 54.112 53.050 -0.087 0.000 0.863 43 N CB -0.374 38.073 38.487 -0.066 0.000 0.983 43 N HN 0.182 nan 8.380 nan 0.000 0.429 44 V N 1.607 121.488 119.914 -0.056 0.000 2.343 44 V HA -0.195 3.925 4.120 0.000 0.000 0.247 44 V C 2.439 178.502 176.094 -0.051 0.000 1.051 44 V CA 1.827 64.103 62.300 -0.041 0.000 1.036 44 V CB -0.927 30.885 31.823 -0.017 0.000 0.654 44 V HN 0.288 nan 8.190 nan 0.000 0.451 45 A N -0.136 122.652 122.820 -0.052 0.000 1.930 45 A HA -0.198 4.122 4.320 0.000 0.000 0.217 45 A C 2.367 179.888 177.584 -0.104 0.000 1.175 45 A CA 1.648 53.651 52.037 -0.057 0.000 0.627 45 A CB -0.437 18.545 19.000 -0.031 0.000 0.815 45 A HN 0.526 nan 8.150 nan 0.000 0.443 46 R N -0.479 119.933 120.500 -0.146 0.000 2.075 46 R HA -0.030 4.310 4.340 0.000 0.000 0.232 46 R C 2.493 178.553 176.300 -0.400 0.000 1.126 46 R CA 1.176 57.115 56.100 -0.269 0.000 0.963 46 R CB -0.451 29.703 30.300 -0.244 0.000 0.858 46 R HN 0.492 nan 8.270 nan 0.000 0.435 47 A N 1.327 124.012 122.820 -0.225 0.000 1.902 47 A HA -0.132 4.188 4.320 0.000 0.000 0.217 47 A C 2.164 179.708 177.584 -0.065 0.000 1.181 47 A CA 1.169 53.126 52.037 -0.133 0.000 0.623 47 A CB -0.496 18.467 19.000 -0.061 0.000 0.818 47 A HN 0.176 nan 8.150 nan 0.000 0.443 48 I N -0.228 120.308 120.570 -0.056 0.000 2.208 48 I HA -0.319 3.851 4.170 0.000 0.000 0.245 48 I C 2.987 179.106 176.117 0.004 0.000 1.097 48 I CA 1.099 62.396 61.300 -0.005 0.000 1.363 48 I CB -0.361 37.630 38.000 -0.015 0.000 1.051 48 I HN 0.383 nan 8.210 nan 0.000 0.413 49 A N 0.160 122.949 122.820 -0.052 0.000 1.908 49 A HA -0.262 4.058 4.320 0.000 0.000 0.218 49 A C 2.118 179.753 177.584 0.085 0.000 1.181 49 A CA 1.724 53.749 52.037 -0.020 0.000 0.627 49 A CB -0.892 18.066 19.000 -0.071 0.000 0.818 49 A HN 0.412 nan 8.150 nan 0.000 0.445 50 H N -0.234 118.852 119.070 0.027 0.000 2.421 50 H HA 0.001 4.557 4.556 -0.000 0.000 0.298 50 H C 1.702 177.094 175.328 0.106 0.000 1.087 50 H CA 1.270 57.345 56.048 0.046 0.000 1.330 50 H CB -0.359 29.420 29.762 0.028 0.000 1.388 50 H HN 0.425 nan 8.280 nan 0.000 0.526 51 L N -0.844 120.520 121.223 0.235 0.000 2.599 51 L HA 0.127 4.467 4.340 0.000 0.000 0.230 51 L C 1.391 178.427 176.870 0.277 0.000 1.141 51 L CA 0.635 55.644 54.840 0.282 0.000 0.877 51 L CB 0.151 42.351 42.059 0.235 0.000 1.009 51 L HN 0.452 nan 8.230 nan 0.000 0.447 52 G N -0.442 108.451 108.800 0.155 0.000 2.176 52 G HA2 -0.193 3.767 3.960 0.000 0.000 0.232 52 G HA3 -0.193 3.767 3.960 0.000 0.000 0.232 52 G C 0.448 175.373 174.900 0.041 0.000 0.986 52 G CA -0.221 44.921 45.100 0.070 0.000 0.643 52 G HN 0.498 nan 8.290 nan 0.000 0.522 53 G N -0.776 108.051 108.800 0.045 0.000 2.568 53 G HA2 0.677 4.637 3.960 0.000 0.000 0.293 53 G HA3 0.677 4.637 3.960 0.000 0.000 0.293 53 G C -0.257 174.636 174.900 -0.013 0.000 1.347 53 G CA 0.450 45.556 45.100 0.011 0.000 1.039 53 G HN 1.139 nan 8.290 nan 0.000 0.523 54 S N -1.343 114.334 115.700 -0.039 0.000 2.672 54 S HA 0.671 5.141 4.470 0.000 0.000 0.291 54 S C -0.564 173.974 174.600 -0.105 0.000 1.145 54 S CA -0.187 57.974 58.200 -0.064 0.000 1.013 54 S CB 0.907 64.066 63.200 -0.069 0.000 1.017 54 S HN 1.376 nan 8.310 nan 0.000 0.487 55 A N 3.606 126.364 122.820 -0.104 0.000 2.374 55 A HA 0.719 5.039 4.320 0.000 0.000 0.305 55 A C -0.301 177.212 177.584 -0.118 0.000 1.053 55 A CA -0.627 51.330 52.037 -0.134 0.000 0.726 55 A CB 1.408 20.364 19.000 -0.074 0.000 1.229 55 A HN 0.609 nan 8.150 nan 0.000 0.431 56 T N 2.398 116.839 114.554 -0.188 0.000 2.743 56 T HA 0.514 4.864 4.350 0.000 0.000 0.293 56 T C 0.429 175.172 174.700 0.073 0.000 0.945 56 T CA 0.326 62.387 62.100 -0.064 0.000 1.030 56 T CB 0.959 69.772 68.868 -0.092 0.000 0.912 56 T HN 1.049 nan 8.240 nan 0.000 0.483 57 A N 4.907 127.803 122.820 0.127 0.000 2.302 57 A HA 0.554 4.874 4.320 0.000 0.000 0.295 57 A C 0.130 177.901 177.584 0.311 0.000 1.235 57 A CA -0.556 51.619 52.037 0.231 0.000 0.876 57 A CB -0.307 18.846 19.000 0.254 0.000 1.133 57 A HN 0.891 nan 8.150 nan 0.000 0.533 58 I N 3.904 124.625 120.570 0.250 0.000 2.315 58 I HA 0.566 4.736 4.170 0.000 0.000 0.291 58 I C -0.472 175.785 176.117 0.235 0.000 1.006 58 I CA -0.118 61.262 61.300 0.133 0.000 1.265 58 I CB 0.448 38.490 38.000 0.069 0.000 1.387 58 I HN 0.712 nan 8.210 nan 0.000 0.475 59 F N 5.855 125.801 119.950 -0.007 0.000 2.744 59 F HA 0.662 5.190 4.527 0.000 0.000 0.311 59 F C -3.281 172.513 175.800 -0.010 0.000 1.144 59 F CA -2.697 55.299 58.000 -0.007 0.000 0.938 59 F CB 0.768 39.768 39.000 0.001 0.000 1.292 59 F HN 0.064 nan 8.300 nan 0.000 0.444 60 P HA 0.550 nan 4.420 nan 0.000 0.278 60 P C -1.302 176.107 177.300 0.181 0.000 1.238 60 P CA -0.257 62.893 63.100 0.082 0.000 0.794 60 P CB 1.567 33.332 31.700 0.107 0.000 0.955 61 A N 1.957 124.813 122.820 0.059 0.000 2.381 61 A HA 0.753 5.073 4.320 0.000 0.000 0.299 61 A C -0.408 177.169 177.584 -0.012 0.000 1.049 61 A CA -0.524 51.561 52.037 0.079 0.000 0.715 61 A CB 1.382 20.427 19.000 0.075 0.000 1.222 61 A HN 0.571 nan 8.150 nan 0.000 0.428 62 G N 0.525 109.300 108.800 -0.042 0.000 2.591 62 G HA2 0.784 4.744 3.960 0.000 0.000 0.306 62 G HA3 0.784 4.744 3.960 0.000 0.000 0.306 62 G C 0.316 174.950 174.900 -0.443 0.000 1.334 62 G CA 0.235 45.261 45.100 -0.124 0.000 0.981 62 G HN 2.279 nan 8.290 nan 0.000 0.491 63 G N -0.028 108.337 108.800 -0.725 0.000 2.749 63 G HA2 0.226 4.186 3.960 0.000 0.000 0.242 63 G HA3 0.226 4.186 3.960 0.000 0.000 0.242 63 G C 1.373 175.504 174.900 -1.281 0.000 1.364 63 G CA 0.455 44.492 45.100 -1.772 0.000 0.888 63 G HN 1.943 nan 8.290 nan 0.000 0.566 64 A N -1.337 120.505 122.820 -1.630 0.000 1.972 64 A HA 0.076 4.396 4.320 0.000 0.000 0.219 64 A C 2.755 180.077 177.584 -0.436 0.000 1.169 64 A CA 3.440 55.055 52.037 -0.703 0.000 0.635 64 A CB -1.131 17.644 19.000 -0.376 0.000 0.810 64 A HN 2.273 nan 8.150 nan 0.000 0.446 65 T N -2.538 111.731 114.554 -0.474 0.000 2.777 65 T HA 0.008 4.358 4.350 0.000 0.000 0.266 65 T C 1.938 176.566 174.700 -0.120 0.000 1.040 65 T CA 1.475 63.488 62.100 -0.145 0.000 1.141 65 T CB -0.982 67.897 68.868 0.019 0.000 0.868 65 T HN 0.405 nan 8.240 nan 0.000 0.444 66 G N 1.483 110.165 108.800 -0.196 0.000 2.418 66 G HA2 -0.177 3.783 3.960 0.000 0.000 0.217 66 G HA3 -0.177 3.783 3.960 0.000 0.000 0.217 66 G C 1.518 176.390 174.900 -0.046 0.000 1.158 66 G CA 0.772 45.823 45.100 -0.083 0.000 0.771 66 G HN 0.623 nan 8.290 nan 0.000 0.545 67 E N -0.525 119.600 120.200 -0.125 0.000 2.077 67 E HA -0.175 4.175 4.350 0.000 0.000 0.193 67 E C 2.292 178.879 176.600 -0.021 0.000 0.989 67 E CA 0.852 57.201 56.400 -0.085 0.000 0.800 67 E CB -0.213 29.402 29.700 -0.141 0.000 0.746 67 E HN 0.419 nan 8.360 nan 0.000 0.452 68 H N 0.939 119.919 119.070 -0.149 0.000 2.353 68 H HA -0.118 4.438 4.556 0.000 0.000 0.300 68 H C 2.147 177.419 175.328 -0.094 0.000 1.090 68 H CA 1.306 57.260 56.048 -0.156 0.000 1.327 68 H CB -0.222 29.383 29.762 -0.261 0.000 1.383 68 H HN 0.150 nan 8.280 nan 0.000 0.508 69 L N 0.251 121.523 121.223 0.080 0.000 2.017 69 L HA -0.119 4.221 4.340 0.000 0.000 0.208 69 L C 2.497 179.425 176.870 0.097 0.000 1.073 69 L CA 1.419 56.280 54.840 0.035 0.000 0.745 69 L CB -0.989 41.073 42.059 0.005 0.000 0.894 69 L HN 0.079 nan 8.230 nan 0.000 0.432 70 V N -0.765 119.237 119.914 0.146 0.000 2.295 70 V HA -0.286 3.834 4.120 0.000 0.000 0.246 70 V C 2.799 178.952 176.094 0.098 0.000 1.049 70 V CA 1.892 64.293 62.300 0.168 0.000 1.024 70 V CB -0.920 30.968 31.823 0.107 0.000 0.648 70 V HN 0.670 nan 8.190 nan 0.000 0.447 71 S N -0.429 115.310 115.700 0.066 0.000 2.370 71 S HA -0.173 4.297 4.470 0.000 0.000 0.226 71 S C 1.920 176.558 174.600 0.064 0.000 1.033 71 S CA 1.754 59.979 58.200 0.040 0.000 1.011 71 S CB -0.347 62.849 63.200 -0.005 0.000 0.852 71 S HN 0.512 nan 8.310 nan 0.000 0.457 72 L N 0.658 121.941 121.223 0.101 0.000 2.093 72 L HA -0.024 4.316 4.340 0.000 0.000 0.208 72 L C 2.354 179.258 176.870 0.057 0.000 1.085 72 L CA 0.894 55.789 54.840 0.091 0.000 0.755 72 L CB -0.378 41.739 42.059 0.097 0.000 0.904 72 L HN 0.330 nan 8.230 nan 0.000 0.435 73 L N -0.779 120.478 121.223 0.057 0.000 2.156 73 L HA -0.122 4.218 4.340 0.000 0.000 0.208 73 L C 2.804 179.703 176.870 0.048 0.000 1.095 73 L CA 0.845 55.714 54.840 0.048 0.000 0.770 73 L CB -0.561 41.546 42.059 0.080 0.000 0.914 73 L HN 0.220 nan 8.230 nan 0.000 0.439 74 A N -0.159 122.691 122.820 0.051 0.000 1.902 74 A HA -0.226 4.094 4.320 0.000 0.000 0.217 74 A C 1.869 179.471 177.584 0.029 0.000 1.181 74 A CA 1.876 53.934 52.037 0.035 0.000 0.623 74 A CB -0.452 18.564 19.000 0.027 0.000 0.818 74 A HN 0.329 nan 8.150 nan 0.000 0.443 75 D N -0.202 120.219 120.400 0.035 0.000 2.218 75 D HA -0.094 4.546 4.640 0.000 0.000 0.204 75 D C 1.506 177.828 176.300 0.037 0.000 0.976 75 D CA 1.082 55.102 54.000 0.034 0.000 0.853 75 D CB -0.227 40.599 40.800 0.043 0.000 0.939 75 D HN 0.656 nan 8.370 nan 0.000 0.481 76 E N 0.141 120.364 120.200 0.038 0.000 2.479 76 E HA 0.033 4.383 4.350 0.000 0.000 0.193 76 E C -0.215 176.404 176.600 0.033 0.000 1.049 76 E CA -0.161 56.265 56.400 0.043 0.000 0.870 76 E CB 0.194 29.915 29.700 0.036 0.000 0.944 76 E HN 0.130 nan 8.360 nan 0.000 0.492 77 N N 0.395 119.110 118.700 0.025 0.000 2.754 77 N HA -0.147 4.593 4.740 0.000 0.000 0.248 77 N C -0.940 174.575 175.510 0.009 0.000 1.093 77 N CA 0.517 53.577 53.050 0.017 0.000 0.699 77 N CB -1.526 36.971 38.487 0.017 0.000 1.016 77 N HN -0.027 nan 8.380 nan 0.000 0.552 78 V N 1.249 121.169 119.914 0.010 0.000 2.407 78 V HA 0.341 4.461 4.120 0.000 0.000 0.278 78 V C -1.732 174.374 176.094 0.021 0.000 1.037 78 V CA -1.254 61.047 62.300 0.002 0.000 0.900 78 V CB 1.560 33.378 31.823 -0.009 0.000 0.983 78 V HN -0.029 nan 8.190 nan 0.000 0.459 79 P HA 0.348 nan 4.420 nan 0.000 0.276 79 P C -0.760 176.568 177.300 0.047 0.000 1.230 79 P CA 0.028 63.135 63.100 0.012 0.000 0.776 79 P CB 1.016 32.704 31.700 -0.020 0.000 0.888 80 V N -0.622 119.322 119.914 0.051 0.000 3.130 80 V HA 0.970 5.090 4.120 0.000 0.000 0.310 80 V C -1.217 174.861 176.094 -0.027 0.000 1.158 80 V CA -1.504 60.837 62.300 0.069 0.000 1.029 80 V CB 1.980 33.884 31.823 0.135 0.000 1.057 80 V HN 0.578 nan 8.190 nan 0.000 0.436 81 A N 1.953 124.715 122.820 -0.096 0.000 2.457 81 A HA 0.838 5.158 4.320 0.000 0.000 0.283 81 A C -0.103 177.294 177.584 -0.311 0.000 1.166 81 A CA 0.066 52.020 52.037 -0.138 0.000 0.740 81 A CB 0.886 19.860 19.000 -0.042 0.000 1.181 81 A HN 1.718 nan 8.150 nan 0.000 0.446 82 T N -1.016 113.315 114.554 -0.371 0.000 2.945 82 T HA 0.753 5.103 4.350 0.000 0.000 0.286 82 T C -0.486 174.047 174.700 -0.278 0.000 1.025 82 T CA -0.748 61.044 62.100 -0.514 0.000 1.039 82 T CB 1.628 70.159 68.868 -0.563 0.000 1.068 82 T HN 0.590 nan 8.240 nan 0.000 0.497 83 V N 1.778 121.550 119.914 -0.237 0.000 2.448 83 V HA 0.435 4.555 4.120 0.000 0.000 0.295 83 V C -0.012 176.025 176.094 -0.095 0.000 1.025 83 V CA -0.872 61.350 62.300 -0.130 0.000 0.859 83 V CB 1.378 33.145 31.823 -0.094 0.000 0.988 83 V HN 1.053 nan 8.190 nan 0.000 0.431 84 E N 3.767 123.924 120.200 -0.071 0.000 2.351 84 E HA 0.470 4.820 4.350 0.000 0.000 0.266 84 E C -0.074 176.517 176.600 -0.015 0.000 1.031 84 E CA 0.225 56.596 56.400 -0.048 0.000 0.911 84 E CB 0.872 30.546 29.700 -0.043 0.000 0.986 84 E HN 0.857 nan 8.360 nan 0.000 0.446 85 A N 4.990 127.809 122.820 -0.000 0.000 2.340 85 A HA 0.359 4.679 4.320 0.000 0.000 0.331 85 A C 0.536 178.153 177.584 0.055 0.000 1.140 85 A CA -0.659 51.400 52.037 0.036 0.000 0.801 85 A CB 1.157 20.192 19.000 0.057 0.000 1.234 85 A HN 0.763 nan 8.150 nan 0.000 0.469 86 K N 0.358 120.806 120.400 0.080 0.000 2.057 86 K HA -0.090 4.230 4.320 0.000 0.000 0.206 86 K C -0.070 176.646 176.600 0.193 0.000 1.050 86 K CA 1.227 57.584 56.287 0.117 0.000 0.935 86 K CB -0.034 32.521 32.500 0.093 0.000 0.715 86 K HN 0.788 nan 8.250 nan 0.000 0.439 87 D N -0.453 120.050 120.400 0.172 0.000 2.351 87 D HA -0.000 4.640 4.640 0.000 0.000 0.251 87 D C -0.804 175.675 176.300 0.299 0.000 1.137 87 D CA -0.307 53.824 54.000 0.218 0.000 0.879 87 D CB 0.442 41.327 40.800 0.142 0.000 1.181 87 D HN -0.095 nan 8.370 nan 0.000 0.448 88 W N 2.550 123.871 121.300 0.035 0.000 2.210 88 W HA 0.115 4.775 4.660 -0.000 0.000 0.330 88 W C 0.836 177.383 176.519 0.046 0.000 1.334 88 W CA -0.430 56.939 57.345 0.039 0.000 1.227 88 W CB -0.097 29.383 29.460 0.033 0.000 1.178 88 W HN 0.214 nan 8.180 nan 0.000 0.560 89 T N 5.248 119.898 114.554 0.161 0.000 2.905 89 T HA -0.000 4.350 4.350 0.000 0.000 0.299 89 T C 0.720 175.509 174.700 0.148 0.000 1.024 89 T CA -0.162 62.009 62.100 0.118 0.000 1.151 89 T CB -0.057 68.844 68.868 0.053 0.000 0.987 89 T HN 0.357 nan 8.240 nan 0.000 0.535 90 R N 3.118 123.691 120.500 0.122 0.000 2.734 90 R HA 0.169 4.509 4.340 0.000 0.000 0.266 90 R C -0.042 176.322 176.300 0.108 0.000 1.044 90 R CA -0.469 55.701 56.100 0.117 0.000 1.128 90 R CB 0.523 30.878 30.300 0.093 0.000 1.010 90 R HN 0.632 nan 8.270 nan 0.000 0.461 91 Q N 2.256 122.127 119.800 0.119 0.000 2.347 91 Q HA 0.249 4.589 4.340 0.000 0.000 0.265 91 Q C -1.419 174.654 176.000 0.121 0.000 1.024 91 Q CA -0.802 55.078 55.803 0.128 0.000 0.731 91 Q CB 1.276 30.113 28.738 0.164 0.000 1.245 91 Q HN 0.637 nan 8.270 nan 0.000 0.472 92 N N 2.571 121.339 118.700 0.114 0.000 2.493 92 N HA 0.392 5.132 4.740 0.000 0.000 0.275 92 N C -1.221 174.377 175.510 0.146 0.000 1.186 92 N CA -0.387 52.739 53.050 0.127 0.000 0.978 92 N CB 1.147 39.699 38.487 0.108 0.000 1.184 92 N HN 0.526 nan 8.380 nan 0.000 0.487 93 L N 1.186 122.527 121.223 0.198 0.000 2.325 93 L HA 0.332 4.672 4.340 0.000 0.000 0.281 93 L C -0.869 176.167 176.870 0.278 0.000 1.004 93 L CA -0.601 54.371 54.840 0.219 0.000 0.823 93 L CB 0.843 43.026 42.059 0.207 0.000 1.236 93 L HN 0.611 nan 8.230 nan 0.000 0.415 94 H N 3.978 123.117 119.070 0.115 0.000 2.504 94 H HA 0.720 5.276 4.556 0.000 0.000 0.322 94 H C -1.522 173.881 175.328 0.125 0.000 1.055 94 H CA -0.643 55.461 56.048 0.094 0.000 1.231 94 H CB 1.334 31.117 29.762 0.035 0.000 1.417 94 H HN 0.431 nan 8.280 nan 0.000 0.472 95 V N 5.683 125.512 119.914 -0.142 0.000 2.409 95 V HA 0.150 4.270 4.120 0.000 0.000 0.291 95 V C -0.507 175.580 176.094 -0.011 0.000 1.020 95 V CA -0.787 61.537 62.300 0.040 0.000 0.848 95 V CB 0.913 32.842 31.823 0.177 0.000 0.990 95 V HN 0.863 nan 8.190 nan 0.000 0.430 96 H N 3.959 123.047 119.070 0.030 0.000 2.519 96 H HA 0.650 5.206 4.556 0.000 0.000 0.316 96 H C -0.874 174.500 175.328 0.076 0.000 1.065 96 H CA -0.424 55.657 56.048 0.056 0.000 1.264 96 H CB 1.580 31.413 29.762 0.117 0.000 1.413 96 H HN 0.443 nan 8.280 nan 0.000 0.465 97 V N 6.094 125.766 119.914 -0.404 0.000 2.383 97 V HA 0.069 4.189 4.120 0.000 0.000 0.275 97 V C 0.997 176.877 176.094 -0.357 0.000 1.036 97 V CA -0.299 61.862 62.300 -0.231 0.000 0.889 97 V CB 1.336 33.140 31.823 -0.032 0.000 0.985 97 V HN 0.964 nan 8.190 nan 0.000 0.459 98 E N 3.500 123.627 120.200 -0.122 0.000 2.072 98 E HA -0.109 4.241 4.350 0.000 0.000 0.190 98 E C 2.250 178.844 176.600 -0.010 0.000 0.982 98 E CA 1.233 57.623 56.400 -0.017 0.000 0.803 98 E CB -0.039 29.703 29.700 0.070 0.000 0.755 98 E HN 0.881 nan 8.360 nan 0.000 0.453 99 A N 1.124 123.942 122.820 -0.003 0.000 1.917 99 A HA -0.234 4.086 4.320 0.000 0.000 0.219 99 A C 2.266 179.850 177.584 -0.001 0.000 1.182 99 A CA 2.322 54.365 52.037 0.010 0.000 0.633 99 A CB -0.421 18.594 19.000 0.024 0.000 0.819 99 A HN 0.344 nan 8.150 nan 0.000 0.448 100 S N -3.751 111.936 115.700 -0.022 0.000 2.520 100 S HA 0.427 4.897 4.470 0.000 0.000 0.219 100 S C 1.471 176.043 174.600 -0.047 0.000 1.028 100 S CA 1.102 59.288 58.200 -0.022 0.000 0.921 100 S CB 0.248 63.447 63.200 -0.001 0.000 0.844 100 S HN 1.971 nan 8.310 nan 0.000 0.495 101 G N 1.471 110.206 108.800 -0.109 0.000 2.179 101 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 101 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 101 G C -0.165 174.652 174.900 -0.139 0.000 0.977 101 G CA 0.330 45.374 45.100 -0.093 0.000 0.641 101 G HN 0.623 nan 8.290 nan 0.000 0.533 102 E N 0.723 120.814 120.200 -0.181 0.000 2.392 102 E HA 0.405 4.755 4.350 0.000 0.000 0.259 102 E C 0.585 177.033 176.600 -0.253 0.000 1.108 102 E CA 0.125 56.402 56.400 -0.204 0.000 0.916 102 E CB 0.477 30.051 29.700 -0.210 0.000 0.989 102 E HN 0.709 nan 8.360 nan 0.000 0.432 103 Q N 1.309 120.908 119.800 -0.335 0.000 2.375 103 Q HA 0.411 4.751 4.340 0.000 0.000 0.271 103 Q C -1.569 174.050 176.000 -0.634 0.000 1.074 103 Q CA -0.817 54.776 55.803 -0.349 0.000 0.808 103 Q CB 1.188 29.820 28.738 -0.176 0.000 1.327 103 Q HN 0.478 nan 8.270 nan 0.000 0.441 104 Y N 0.692 120.767 120.300 -0.375 0.000 2.393 104 Y HA 0.513 5.063 4.550 -0.000 0.000 0.341 104 Y C -0.466 175.087 175.900 -0.578 0.000 0.988 104 Y CA -0.862 56.971 58.100 -0.445 0.000 1.078 104 Y CB 2.415 40.655 38.460 -0.367 0.000 1.203 104 Y HN 0.510 nan 8.280 nan 0.000 0.453 105 R N 3.509 123.708 120.500 -0.501 0.000 2.371 105 R HA 0.426 4.766 4.340 0.000 0.000 0.312 105 R C -1.876 174.166 176.300 -0.430 0.000 0.980 105 R CA -0.546 55.355 56.100 -0.332 0.000 0.867 105 R CB 0.974 31.190 30.300 -0.141 0.000 1.163 105 R HN 0.486 nan 8.270 nan 0.000 0.492 106 F N 2.457 122.435 119.950 0.047 0.000 2.361 106 F HA 0.308 4.835 4.527 0.000 0.000 0.364 106 F C 0.215 176.039 175.800 0.041 0.000 1.120 106 F CA -0.978 57.045 58.000 0.039 0.000 1.102 106 F CB 1.453 40.468 39.000 0.026 0.000 1.183 106 F HN 0.072 nan 8.300 nan 0.000 0.476 107 V N 5.519 125.530 119.914 0.162 0.000 2.334 107 V HA 0.298 4.418 4.120 0.000 0.000 0.281 107 V C 0.326 176.482 176.094 0.104 0.000 1.016 107 V CA -0.744 61.620 62.300 0.107 0.000 0.832 107 V CB 0.920 32.779 31.823 0.059 0.000 0.999 107 V HN 0.640 nan 8.190 nan 0.000 0.439 108 M N 5.689 125.349 119.600 0.100 0.000 2.197 108 M HA 0.449 4.929 4.480 0.000 0.000 0.305 108 M C -2.242 174.099 176.300 0.068 0.000 1.162 108 M CA -2.383 52.967 55.300 0.084 0.000 1.099 108 M CB -0.000 32.650 32.600 0.083 0.000 1.430 108 M HN 0.263 nan 8.290 nan 0.000 0.481 109 P HA 0.200 nan 4.420 nan 0.000 0.271 109 P C -0.011 177.325 177.300 0.061 0.000 1.218 109 P CA -0.270 62.863 63.100 0.054 0.000 0.780 109 P CB 0.169 31.897 31.700 0.047 0.000 0.901 110 G N 1.551 110.387 108.800 0.060 0.000 2.491 110 G HA2 0.366 4.326 3.960 0.000 0.000 0.238 110 G HA3 0.366 4.326 3.960 0.000 0.000 0.238 110 G C 0.002 174.948 174.900 0.076 0.000 1.277 110 G CA -0.145 44.996 45.100 0.068 0.000 0.851 110 G HN 0.669 nan 8.290 nan 0.000 0.573 111 A N 0.880 123.754 122.820 0.091 0.000 2.483 111 A HA 0.564 4.884 4.320 0.000 0.000 0.238 111 A C 1.101 178.740 177.584 0.092 0.000 1.070 111 A CA 0.443 52.541 52.037 0.101 0.000 0.770 111 A CB -0.011 19.064 19.000 0.126 0.000 1.008 111 A HN 1.893 nan 8.150 nan 0.000 0.497 112 A N 1.448 124.318 122.820 0.084 0.000 2.366 112 A HA 0.576 4.896 4.320 0.000 0.000 0.249 112 A C -0.045 177.592 177.584 0.087 0.000 1.084 112 A CA -0.068 52.013 52.037 0.073 0.000 0.794 112 A CB 0.004 19.038 19.000 0.057 0.000 1.034 112 A HN 0.850 nan 8.150 nan 0.000 0.491 113 L N 1.444 122.720 121.223 0.087 0.000 2.362 113 L HA 0.373 4.713 4.340 0.000 0.000 0.271 113 L C 0.533 177.454 176.870 0.085 0.000 1.002 113 L CA -0.738 54.167 54.840 0.108 0.000 0.818 113 L CB 1.835 43.997 42.059 0.172 0.000 1.298 113 L HN 1.050 nan 8.230 nan 0.000 0.420 114 N N 0.547 119.298 118.700 0.085 0.000 2.476 114 N HA 0.201 4.941 4.740 0.000 0.000 0.287 114 N C 0.173 175.735 175.510 0.086 0.000 1.262 114 N CA -0.813 52.276 53.050 0.065 0.000 0.980 114 N CB 1.174 39.693 38.487 0.054 0.000 1.163 114 N HN 0.498 nan 8.380 nan 0.000 0.592 115 E N 0.159 120.396 120.200 0.063 0.000 2.051 115 E HA -0.232 4.118 4.350 0.000 0.000 0.192 115 E C 1.055 177.722 176.600 0.112 0.000 0.991 115 E CA 1.504 57.950 56.400 0.077 0.000 0.799 115 E CB -0.500 29.226 29.700 0.044 0.000 0.748 115 E HN 0.718 nan 8.360 nan 0.000 0.449 116 D N 0.651 121.098 120.400 0.078 0.000 2.117 116 D HA -0.133 4.507 4.640 0.000 0.000 0.198 116 D C 1.767 178.107 176.300 0.067 0.000 0.982 116 D CA 1.166 55.203 54.000 0.062 0.000 0.828 116 D CB 0.144 40.968 40.800 0.040 0.000 0.967 116 D HN 0.153 nan 8.370 nan 0.000 0.464 117 E N -0.860 119.388 120.200 0.081 0.000 2.077 117 E HA -0.137 4.213 4.350 0.000 0.000 0.193 117 E C 1.818 178.468 176.600 0.084 0.000 0.989 117 E CA 0.646 57.087 56.400 0.068 0.000 0.800 117 E CB -0.258 29.490 29.700 0.079 0.000 0.746 117 E HN 0.350 nan 8.360 nan 0.000 0.452 118 F N 1.567 121.522 119.950 0.008 0.000 2.186 118 F HA -0.126 4.401 4.527 -0.000 0.000 0.299 118 F C 2.390 178.191 175.800 0.001 0.000 1.090 118 F CA 1.260 59.265 58.000 0.008 0.000 1.307 118 F CB 0.145 39.153 39.000 0.012 0.000 1.019 118 F HN -0.191 nan 8.300 nan 0.000 0.489 119 R N 0.199 120.773 120.500 0.125 0.000 2.081 119 R HA -0.177 4.163 4.340 0.000 0.000 0.235 119 R C 2.183 178.443 176.300 -0.067 0.000 1.131 119 R CA 1.911 58.033 56.100 0.037 0.000 0.960 119 R CB -0.313 30.029 30.300 0.069 0.000 0.856 119 R HN 0.427 nan 8.270 nan 0.000 0.436 120 Q N 0.119 119.885 119.800 -0.058 0.000 2.124 120 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 120 Q C 2.270 178.190 176.000 -0.133 0.000 0.977 120 Q CA 1.286 57.041 55.803 -0.078 0.000 0.850 120 Q CB -0.032 28.673 28.738 -0.055 0.000 0.901 120 Q HN 0.358 nan 8.270 nan 0.000 0.429 121 L N 0.448 121.556 121.223 -0.193 0.000 2.017 121 L HA -0.211 4.129 4.340 0.000 0.000 0.208 121 L C 2.487 179.185 176.870 -0.287 0.000 1.073 121 L CA 1.311 56.004 54.840 -0.244 0.000 0.745 121 L CB -0.335 41.540 42.059 -0.306 0.000 0.894 121 L HN 0.295 nan 8.230 nan 0.000 0.432 122 E N 0.265 120.233 120.200 -0.388 0.000 2.077 122 E HA -0.268 4.082 4.350 0.000 0.000 0.193 122 E C 2.215 178.714 176.600 -0.169 0.000 0.989 122 E CA 1.606 57.828 56.400 -0.296 0.000 0.800 122 E CB 0.107 29.646 29.700 -0.268 0.000 0.746 122 E HN 0.507 nan 8.360 nan 0.000 0.452 123 E N 0.845 120.963 120.200 -0.137 0.000 2.077 123 E HA -0.246 4.104 4.350 0.000 0.000 0.193 123 E C 1.932 178.466 176.600 -0.109 0.000 0.989 123 E CA 1.433 57.773 56.400 -0.099 0.000 0.800 123 E CB -0.698 28.957 29.700 -0.075 0.000 0.746 123 E HN 0.217 nan 8.360 nan 0.000 0.452 124 Q N -0.057 119.670 119.800 -0.122 0.000 2.096 124 Q HA -0.093 4.247 4.340 0.000 0.000 0.204 124 Q C 2.544 178.448 176.000 -0.160 0.000 0.982 124 Q CA 1.594 57.323 55.803 -0.123 0.000 0.850 124 Q CB -0.651 28.020 28.738 -0.113 0.000 0.901 124 Q HN 0.517 nan 8.270 nan 0.000 0.422 125 V N 1.143 120.959 119.914 -0.163 0.000 2.295 125 V HA -0.222 3.898 4.120 0.000 0.000 0.246 125 V C 2.223 178.207 176.094 -0.183 0.000 1.049 125 V CA 1.384 63.576 62.300 -0.180 0.000 1.024 125 V CB -0.515 31.222 31.823 -0.144 0.000 0.648 125 V HN 0.290 nan 8.190 nan 0.000 0.447 126 L N -0.251 120.890 121.223 -0.138 0.000 2.650 126 L HA 0.009 4.349 4.340 0.000 0.000 0.235 126 L C 1.960 178.763 176.870 -0.113 0.000 1.149 126 L CA 0.671 55.445 54.840 -0.111 0.000 0.887 126 L CB -0.464 41.549 42.059 -0.077 0.000 1.021 126 L HN 0.418 nan 8.230 nan 0.000 0.441 127 E N 0.031 120.146 120.200 -0.143 0.000 2.472 127 E HA 0.148 4.498 4.350 0.000 0.000 0.196 127 E C 0.584 177.076 176.600 -0.180 0.000 1.033 127 E CA -0.232 56.091 56.400 -0.128 0.000 0.886 127 E CB 0.481 30.117 29.700 -0.106 0.000 0.944 127 E HN 0.415 nan 8.360 nan 0.000 0.492 128 I N 3.595 123.989 120.570 -0.293 0.000 2.710 128 I HA -0.072 4.098 4.170 0.000 0.000 0.286 128 I C 0.993 177.005 176.117 -0.176 0.000 1.181 128 I CA -0.058 60.995 61.300 -0.411 0.000 1.430 128 I CB 0.350 37.999 38.000 -0.585 0.000 1.367 128 I HN 0.080 nan 8.210 nan 0.000 0.577 129 E N 5.481 125.631 120.200 -0.083 0.000 2.373 129 E HA 0.103 4.453 4.350 0.000 0.000 0.263 129 E C -0.324 176.272 176.600 -0.006 0.000 1.073 129 E CA -0.520 55.870 56.400 -0.018 0.000 0.894 129 E CB 0.999 30.716 29.700 0.028 0.000 1.008 129 E HN 0.457 nan 8.360 nan 0.000 0.420 130 S N 0.577 116.274 115.700 -0.005 0.000 2.549 130 S HA 0.354 4.824 4.470 0.000 0.000 0.286 130 S C 1.155 175.764 174.600 0.015 0.000 1.314 130 S CA 0.913 59.113 58.200 0.001 0.000 1.062 130 S CB -0.463 62.736 63.200 -0.001 0.000 0.865 130 S HN 0.902 nan 8.310 nan 0.000 0.498 131 G N 2.760 111.570 108.800 0.017 0.000 2.241 131 G HA2 -0.157 3.803 3.960 0.000 0.000 0.244 131 G HA3 -0.157 3.803 3.960 0.000 0.000 0.244 131 G C 0.349 175.273 174.900 0.041 0.000 0.998 131 G CA 0.140 45.255 45.100 0.025 0.000 0.621 131 G HN 1.399 nan 8.290 nan 0.000 0.519 132 A N -0.042 122.813 122.820 0.059 0.000 2.346 132 A HA 0.726 5.046 4.320 0.000 0.000 0.252 132 A C 0.373 178.016 177.584 0.099 0.000 1.089 132 A CA 0.189 52.291 52.037 0.108 0.000 0.797 132 A CB 0.343 19.462 19.000 0.198 0.000 1.047 132 A HN 0.803 nan 8.150 nan 0.000 0.494 133 I N 0.510 121.157 120.570 0.129 0.000 2.377 133 I HA 0.343 4.513 4.170 0.000 0.000 0.293 133 I C -0.789 175.416 176.117 0.147 0.000 0.987 133 I CA -0.505 60.855 61.300 0.102 0.000 1.185 133 I CB 1.624 39.665 38.000 0.069 0.000 1.341 133 I HN 0.525 nan 8.210 nan 0.000 0.455 134 L N 8.134 129.416 121.223 0.099 0.000 2.325 134 L HA 0.522 4.862 4.340 0.000 0.000 0.281 134 L C -0.883 176.029 176.870 0.070 0.000 1.004 134 L CA -0.389 54.511 54.840 0.099 0.000 0.823 134 L CB 1.663 43.750 42.059 0.048 0.000 1.236 134 L HN 0.287 nan 8.230 nan 0.000 0.415 135 V N 6.985 126.944 119.914 0.075 0.000 2.333 135 V HA 0.382 4.502 4.120 0.000 0.000 0.274 135 V C 0.302 176.426 176.094 0.050 0.000 1.028 135 V CA -0.316 62.016 62.300 0.053 0.000 0.851 135 V CB 0.923 32.772 31.823 0.044 0.000 1.000 135 V HN 0.592 nan 8.190 nan 0.000 0.456 136 I N 4.578 125.174 120.570 0.042 0.000 2.297 136 I HA 0.425 4.595 4.170 0.000 0.000 0.291 136 I C 0.330 176.469 176.117 0.037 0.000 1.033 136 I CA 0.404 61.730 61.300 0.043 0.000 1.253 136 I CB 1.219 39.244 38.000 0.042 0.000 1.396 136 I HN 0.632 nan 8.210 nan 0.000 0.476 137 S N 4.847 120.567 115.700 0.035 0.000 2.547 137 S HA 0.922 5.392 4.470 0.000 0.000 0.281 137 S C -0.392 174.221 174.600 0.022 0.000 1.118 137 S CA 0.136 58.351 58.200 0.024 0.000 0.947 137 S CB 1.725 64.934 63.200 0.015 0.000 1.053 137 S HN 1.108 nan 8.310 nan 0.000 0.482 138 G N 2.266 111.078 108.800 0.020 0.000 2.408 138 G HA2 0.157 4.117 3.960 0.000 0.000 0.682 138 G HA3 0.157 4.117 3.960 0.000 0.000 0.682 138 G C -0.323 174.594 174.900 0.029 0.000 1.303 138 G CA -0.293 44.818 45.100 0.019 0.000 0.966 138 G HN 1.862 nan 8.290 nan 0.000 0.560 139 S N -0.942 114.776 115.700 0.029 0.000 2.600 139 S HA 0.657 5.127 4.470 0.000 0.000 0.265 139 S C 0.526 175.154 174.600 0.046 0.000 1.325 139 S CA -0.465 57.756 58.200 0.035 0.000 1.002 139 S CB 1.083 64.303 63.200 0.033 0.000 0.921 139 S HN 0.946 nan 8.310 nan 0.000 0.554 140 L N 1.891 123.141 121.223 0.046 0.000 2.292 140 L HA 0.430 4.770 4.340 0.000 0.000 0.284 140 L C -2.167 174.734 176.870 0.052 0.000 1.065 140 L CA -2.298 52.575 54.840 0.055 0.000 0.806 140 L CB 1.049 43.136 42.059 0.045 0.000 1.175 140 L HN 0.529 nan 8.230 nan 0.000 0.431 141 P HA 0.157 nan 4.420 nan 0.000 0.271 141 P C -2.489 174.835 177.300 0.039 0.000 1.218 141 P CA -1.061 62.074 63.100 0.059 0.000 0.780 141 P CB -0.109 31.637 31.700 0.078 0.000 0.901 142 P HA 0.083 nan 4.420 nan 0.000 0.266 142 P C 1.023 178.331 177.300 0.013 0.000 1.195 142 P CA 1.089 64.202 63.100 0.021 0.000 0.768 142 P CB 0.155 31.869 31.700 0.024 0.000 0.838 143 G N 0.961 109.758 108.800 -0.005 0.000 2.234 143 G HA2 -0.208 3.752 3.960 0.000 0.000 0.235 143 G HA3 -0.208 3.752 3.960 0.000 0.000 0.235 143 G C -0.058 174.807 174.900 -0.058 0.000 0.997 143 G CA -0.136 44.951 45.100 -0.022 0.000 0.623 143 G HN 0.536 nan 8.290 nan 0.000 0.514 144 V N 2.850 122.732 119.914 -0.054 0.000 2.304 144 V HA 0.371 4.491 4.120 0.000 0.000 0.269 144 V C 0.842 176.882 176.094 -0.091 0.000 1.036 144 V CA -0.504 61.727 62.300 -0.114 0.000 0.840 144 V CB 1.115 32.909 31.823 -0.049 0.000 1.036 144 V HN 0.334 nan 8.190 nan 0.000 0.466 145 K N 2.917 123.245 120.400 -0.119 0.000 2.219 145 K HA 0.309 4.629 4.320 0.000 0.000 0.258 145 K C 1.097 177.664 176.600 -0.055 0.000 1.008 145 K CA -0.398 55.844 56.287 -0.075 0.000 0.928 145 K CB 0.899 33.353 32.500 -0.076 0.000 0.983 145 K HN 0.470 nan 8.250 nan 0.000 0.484 146 L N 1.792 123.000 121.223 -0.025 0.000 2.083 146 L HA -0.234 4.106 4.340 0.000 0.000 0.209 146 L C 1.796 178.664 176.870 -0.002 0.000 1.083 146 L CA 1.349 56.187 54.840 -0.004 0.000 0.752 146 L CB -0.266 41.794 42.059 0.002 0.000 0.899 146 L HN 0.621 nan 8.230 nan 0.000 0.433 147 E N -0.174 120.016 120.200 -0.017 0.000 2.153 147 E HA -0.186 4.164 4.350 0.000 0.000 0.194 147 E C 2.133 178.727 176.600 -0.009 0.000 0.988 147 E CA 0.820 57.214 56.400 -0.012 0.000 0.811 147 E CB -0.080 29.608 29.700 -0.021 0.000 0.746 147 E HN 0.185 nan 8.360 nan 0.000 0.466 148 K N 0.157 120.526 120.400 -0.052 0.000 2.057 148 K HA -0.078 4.242 4.320 0.000 0.000 0.206 148 K C 2.092 178.761 176.600 0.116 0.000 1.050 148 K CA 0.583 56.828 56.287 -0.071 0.000 0.935 148 K CB -0.445 31.816 32.500 -0.398 0.000 0.715 148 K HN 0.165 nan 8.250 nan 0.000 0.439 149 L N 1.444 122.725 121.223 0.097 0.000 2.017 149 L HA -0.170 4.170 4.340 0.000 0.000 0.208 149 L C 2.297 179.227 176.870 0.100 0.000 1.073 149 L CA 2.454 57.377 54.840 0.138 0.000 0.745 149 L CB -1.150 40.964 42.059 0.092 0.000 0.894 149 L HN 0.333 nan 8.230 nan 0.000 0.432 150 T N -3.720 110.872 114.554 0.063 0.000 2.904 150 T HA -0.182 4.168 4.350 0.000 0.000 0.267 150 T C 1.797 176.527 174.700 0.051 0.000 1.059 150 T CA 1.300 63.428 62.100 0.047 0.000 1.137 150 T CB -0.486 68.400 68.868 0.030 0.000 0.879 150 T HN 0.524 nan 8.240 nan 0.000 0.467 151 Q N 0.264 120.101 119.800 0.062 0.000 2.084 151 Q HA 0.002 4.342 4.340 0.000 0.000 0.202 151 Q C 2.291 178.335 176.000 0.075 0.000 0.978 151 Q CA 1.322 57.163 55.803 0.065 0.000 0.844 151 Q CB -0.373 28.410 28.738 0.075 0.000 0.898 151 Q HN 0.391 nan 8.270 nan 0.000 0.426 152 L N 0.835 122.124 121.223 0.110 0.000 2.046 152 L HA -0.164 4.176 4.340 0.000 0.000 0.208 152 L C 1.922 178.815 176.870 0.038 0.000 1.077 152 L CA 1.625 56.513 54.840 0.080 0.000 0.747 152 L CB -0.419 41.704 42.059 0.106 0.000 0.896 152 L HN 0.212 nan 8.230 nan 0.000 0.432 153 I N -1.285 119.311 120.570 0.043 0.000 2.202 153 I HA -0.282 3.888 4.170 0.000 0.000 0.242 153 I C 2.378 178.507 176.117 0.019 0.000 1.091 153 I CA 1.311 62.627 61.300 0.027 0.000 1.368 153 I CB -0.531 37.488 38.000 0.032 0.000 1.058 153 I HN 0.187 nan 8.210 nan 0.000 0.410 154 S N 0.896 116.610 115.700 0.023 0.000 2.374 154 S HA -0.221 4.249 4.470 0.000 0.000 0.227 154 S C 2.234 176.841 174.600 0.011 0.000 1.037 154 S CA 1.496 59.706 58.200 0.017 0.000 1.024 154 S CB -0.416 62.795 63.200 0.020 0.000 0.861 154 S HN 0.560 nan 8.310 nan 0.000 0.456 155 A N 1.644 124.472 122.820 0.013 0.000 1.873 155 A HA 0.150 4.470 4.320 0.000 0.000 0.215 155 A C 2.402 179.980 177.584 -0.009 0.000 1.186 155 A CA 1.696 53.734 52.037 0.003 0.000 0.616 155 A CB -1.252 17.750 19.000 0.004 0.000 0.823 155 A HN 0.515 nan 8.150 nan 0.000 0.442 156 A N -0.610 122.202 122.820 -0.013 0.000 1.865 156 A HA -0.275 4.045 4.320 0.000 0.000 0.217 156 A C 2.135 179.710 177.584 -0.015 0.000 1.191 156 A CA 1.879 53.902 52.037 -0.024 0.000 0.623 156 A CB -0.774 18.211 19.000 -0.025 0.000 0.826 156 A HN 0.650 nan 8.150 nan 0.000 0.444 157 Q N -0.645 119.153 119.800 -0.004 0.000 2.135 157 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 157 Q C 2.146 178.145 176.000 -0.002 0.000 0.981 157 Q CA 1.682 57.485 55.803 0.000 0.000 0.856 157 Q CB -0.208 28.533 28.738 0.006 0.000 0.902 157 Q HN 0.630 nan 8.270 nan 0.000 0.425 158 K N 0.668 121.067 120.400 -0.003 0.000 2.074 158 K HA -0.200 4.120 4.320 0.000 0.000 0.209 158 K C 1.489 178.086 176.600 -0.006 0.000 1.048 158 K CA 1.548 57.834 56.287 -0.003 0.000 0.926 158 K CB -0.002 32.496 32.500 -0.002 0.000 0.713 158 K HN 0.398 nan 8.250 nan 0.000 0.444 159 Q N -0.669 119.124 119.800 -0.012 0.000 2.217 159 Q HA 0.200 4.540 4.340 0.000 0.000 0.226 159 Q C 0.401 176.393 176.000 -0.013 0.000 0.875 159 Q CA 0.309 56.103 55.803 -0.015 0.000 0.974 159 Q CB 0.656 29.380 28.738 -0.023 0.000 1.079 159 Q HN 0.289 nan 8.270 nan 0.000 0.463 160 G N 1.391 110.186 108.800 -0.007 0.000 2.143 160 G HA2 -0.282 3.678 3.960 0.000 0.000 0.248 160 G HA3 -0.282 3.678 3.960 0.000 0.000 0.248 160 G C 0.031 174.931 174.900 -0.001 0.000 0.991 160 G CA -0.034 45.064 45.100 -0.002 0.000 0.689 160 G HN 0.505 nan 8.290 nan 0.000 0.522 161 I N 0.905 121.470 120.570 -0.008 0.000 2.471 161 I HA 0.242 4.412 4.170 0.000 0.000 0.286 161 I C 1.100 177.221 176.117 0.007 0.000 1.079 161 I CA -0.365 60.931 61.300 -0.006 0.000 1.398 161 I CB 0.609 38.592 38.000 -0.029 0.000 1.403 161 I HN 0.056 nan 8.210 nan 0.000 0.530 162 R N 5.514 126.026 120.500 0.020 0.000 2.216 162 R HA 0.376 4.716 4.340 0.000 0.000 0.332 162 R C -1.139 175.178 176.300 0.028 0.000 1.056 162 R CA -0.489 55.625 56.100 0.023 0.000 0.901 162 R CB 0.546 30.862 30.300 0.027 0.000 1.039 162 R HN 0.577 nan 8.270 nan 0.000 0.456 163 C N 5.165 124.479 119.300 0.024 0.000 2.295 163 C HA 0.498 4.958 4.460 0.000 0.000 0.331 163 C C 0.489 175.496 174.990 0.028 0.000 1.280 163 C CA -0.750 58.284 59.018 0.026 0.000 1.746 163 C CB -0.235 27.518 27.740 0.021 0.000 2.328 163 C HN 0.738 nan 8.230 nan 0.000 0.521 164 I N 3.207 123.796 120.570 0.032 0.000 2.404 164 I HA 0.511 4.681 4.170 0.000 0.000 0.293 164 I C -0.585 175.550 176.117 0.030 0.000 0.992 164 I CA -0.323 60.995 61.300 0.030 0.000 1.149 164 I CB 1.542 39.562 38.000 0.032 0.000 1.315 164 I HN 0.298 nan 8.210 nan 0.000 0.446 165 V N 4.414 124.344 119.914 0.027 0.000 2.483 165 V HA 0.312 4.432 4.120 0.000 0.000 0.297 165 V C -0.952 175.156 176.094 0.023 0.000 1.027 165 V CA -0.495 61.821 62.300 0.027 0.000 0.855 165 V CB 1.852 33.691 31.823 0.027 0.000 0.995 165 V HN 0.635 nan 8.190 nan 0.000 0.424 166 D N 3.045 123.458 120.400 0.023 0.000 2.453 166 D HA 0.680 5.320 4.640 0.000 0.000 0.238 166 D C -0.455 175.856 176.300 0.019 0.000 1.088 166 D CA 0.353 54.363 54.000 0.018 0.000 0.854 166 D CB 1.708 42.516 40.800 0.014 0.000 1.076 166 D HN 0.535 nan 8.370 nan 0.000 0.533 167 S N 1.504 117.216 115.700 0.019 0.000 2.752 167 S HA 0.748 5.218 4.470 0.000 0.000 0.284 167 S C -1.230 173.380 174.600 0.017 0.000 1.189 167 S CA -0.529 57.683 58.200 0.020 0.000 0.835 167 S CB 0.765 63.980 63.200 0.026 0.000 1.192 167 S HN 0.444 nan 8.310 nan 0.000 0.506 168 S N -0.020 115.690 115.700 0.017 0.000 2.689 168 S HA 0.870 5.340 4.470 0.000 0.000 0.306 168 S C 0.974 175.583 174.600 0.014 0.000 1.104 168 S CA 0.247 58.455 58.200 0.014 0.000 0.973 168 S CB 0.576 63.784 63.200 0.012 0.000 1.121 168 S HN 2.172 nan 8.310 nan 0.000 0.523 169 G N 1.437 110.244 108.800 0.012 0.000 2.651 169 G HA2 -0.345 3.615 3.960 0.000 0.000 0.315 169 G HA3 -0.345 3.615 3.960 0.000 0.000 0.315 169 G C 0.712 175.620 174.900 0.012 0.000 1.258 169 G CA 0.745 45.852 45.100 0.012 0.000 1.002 169 G HN 0.845 nan 8.290 nan 0.000 0.551 170 E N 0.654 120.862 120.200 0.012 0.000 2.110 170 E HA -0.045 4.305 4.350 0.000 0.000 0.193 170 E C 3.045 179.654 176.600 0.015 0.000 0.988 170 E CA 1.336 57.744 56.400 0.012 0.000 0.804 170 E CB -0.325 29.382 29.700 0.010 0.000 0.745 170 E HN 0.646 nan 8.360 nan 0.000 0.458 171 A N 1.172 124.003 122.820 0.018 0.000 1.902 171 A HA -0.167 4.153 4.320 0.000 0.000 0.217 171 A C 2.147 179.744 177.584 0.022 0.000 1.181 171 A CA 1.004 53.054 52.037 0.022 0.000 0.623 171 A CB -0.472 18.545 19.000 0.027 0.000 0.818 171 A HN 0.217 nan 8.150 nan 0.000 0.443 172 L N -0.369 120.866 121.223 0.020 0.000 2.056 172 L HA -0.063 4.277 4.340 0.000 0.000 0.207 172 L C 2.621 179.501 176.870 0.017 0.000 1.078 172 L CA 2.492 57.343 54.840 0.019 0.000 0.749 172 L CB -0.719 41.350 42.059 0.016 0.000 0.901 172 L HN 0.344 nan 8.230 nan 0.000 0.433 173 S N -0.801 114.908 115.700 0.015 0.000 2.368 173 S HA -0.180 4.290 4.470 0.000 0.000 0.225 173 S C 2.155 176.763 174.600 0.014 0.000 1.030 173 S CA 1.270 59.477 58.200 0.013 0.000 0.999 173 S CB -0.454 62.753 63.200 0.011 0.000 0.844 173 S HN 0.635 nan 8.310 nan 0.000 0.459 174 A N 1.410 124.239 122.820 0.015 0.000 1.877 174 A HA 0.186 4.506 4.320 0.000 0.000 0.216 174 A C 2.496 180.091 177.584 0.018 0.000 1.186 174 A CA 1.916 53.962 52.037 0.015 0.000 0.620 174 A CB -1.461 17.548 19.000 0.016 0.000 0.822 174 A HN 0.776 nan 8.150 nan 0.000 0.443 175 A N -0.263 122.569 122.820 0.021 0.000 1.883 175 A HA -0.082 4.238 4.320 0.000 0.000 0.217 175 A C 2.163 179.758 177.584 0.019 0.000 1.186 175 A CA 1.562 53.613 52.037 0.023 0.000 0.624 175 A CB -0.667 18.348 19.000 0.025 0.000 0.822 175 A HN 0.476 nan 8.150 nan 0.000 0.444 176 L N -0.837 120.396 121.223 0.017 0.000 2.131 176 L HA -0.201 4.139 4.340 0.000 0.000 0.210 176 L C 3.030 179.908 176.870 0.013 0.000 1.092 176 L CA 0.871 55.720 54.840 0.015 0.000 0.759 176 L CB -0.459 41.608 42.059 0.014 0.000 0.903 176 L HN 0.466 nan 8.230 nan 0.000 0.435 177 A N 0.071 122.898 122.820 0.013 0.000 1.933 177 A HA -0.167 4.153 4.320 0.000 0.000 0.218 177 A C 2.127 179.719 177.584 0.012 0.000 1.175 177 A CA 1.197 53.241 52.037 0.012 0.000 0.628 177 A CB -0.395 18.611 19.000 0.011 0.000 0.814 177 A HN 0.266 nan 8.150 nan 0.000 0.444 178 I N -0.894 119.685 120.570 0.014 0.000 2.315 178 I HA 0.019 4.189 4.170 0.000 0.000 0.248 178 I C 1.571 177.696 176.117 0.013 0.000 1.117 178 I CA 1.552 62.861 61.300 0.014 0.000 1.404 178 I CB -2.184 35.826 38.000 0.017 0.000 1.071 178 I HN 0.512 nan 8.210 nan 0.000 0.419 179 G N 1.095 109.903 108.800 0.014 0.000 2.795 179 G HA2 -0.249 3.711 3.960 0.000 0.000 0.664 179 G HA3 -0.249 3.711 3.960 0.000 0.000 0.664 179 G C 0.317 175.225 174.900 0.013 0.000 1.381 179 G CA -0.153 44.954 45.100 0.012 0.000 0.853 179 G HN 0.321 nan 8.290 nan 0.000 0.545 180 N N -1.726 116.981 118.700 0.012 0.000 2.714 180 N HA -0.169 4.571 4.740 0.000 0.000 0.250 180 N C 0.681 176.199 175.510 0.014 0.000 1.117 180 N CA 1.456 54.513 53.050 0.013 0.000 0.719 180 N CB -0.789 37.705 38.487 0.011 0.000 1.081 180 N HN 0.816 nan 8.380 nan 0.000 0.557 181 I N 1.422 122.001 120.570 0.016 0.000 2.533 181 I HA -0.004 4.166 4.170 0.000 0.000 0.284 181 I C 1.945 178.073 176.117 0.018 0.000 1.109 181 I CA 0.180 61.490 61.300 0.018 0.000 1.412 181 I CB 0.628 38.639 38.000 0.019 0.000 1.396 181 I HN 0.030 nan 8.210 nan 0.000 0.543 182 E N 5.110 125.322 120.200 0.020 0.000 2.110 182 E HA -0.026 4.324 4.350 0.000 0.000 0.193 182 E C 0.367 176.980 176.600 0.021 0.000 0.988 182 E CA 1.087 57.499 56.400 0.020 0.000 0.804 182 E CB 0.470 30.184 29.700 0.023 0.000 0.745 182 E HN 0.474 nan 8.360 nan 0.000 0.458 183 L N -0.039 121.198 121.223 0.022 0.000 2.549 183 L HA 0.243 4.583 4.340 0.000 0.000 0.259 183 L C -1.356 175.527 176.870 0.021 0.000 0.934 183 L CA -0.641 54.213 54.840 0.023 0.000 0.865 183 L CB 2.138 44.212 42.059 0.025 0.000 1.352 183 L HN -0.168 nan 8.230 nan 0.000 0.410 184 V N 1.150 121.076 119.914 0.020 0.000 2.962 184 V HA 0.632 4.752 4.120 0.000 0.000 0.313 184 V C -0.830 175.274 176.094 0.017 0.000 1.099 184 V CA -0.805 61.506 62.300 0.018 0.000 0.971 184 V CB 2.052 33.885 31.823 0.017 0.000 1.028 184 V HN 0.841 nan 8.190 nan 0.000 0.430 185 K N 3.038 123.447 120.400 0.015 0.000 2.842 185 K HA 0.491 4.811 4.320 0.000 0.000 0.176 185 K C -2.823 173.783 176.600 0.010 0.000 1.080 185 K CA -1.519 54.776 56.287 0.013 0.000 0.954 185 K CB 1.340 33.847 32.500 0.012 0.000 1.203 185 K HN 0.686 nan 8.250 nan 0.000 0.611 186 P HA 0.105 nan 4.420 nan 0.000 0.278 186 P C -0.810 176.494 177.300 0.007 0.000 1.238 186 P CA -0.438 62.667 63.100 0.009 0.000 0.794 186 P CB 0.633 32.339 31.700 0.009 0.000 0.955 187 N N 0.978 119.681 118.700 0.005 0.000 2.364 187 N HA 0.042 4.782 4.740 0.000 0.000 0.264 187 N C 0.968 176.480 175.510 0.004 0.000 1.263 187 N CA -0.150 52.902 53.050 0.003 0.000 0.959 187 N CB -0.070 38.417 38.487 0.000 0.000 1.204 187 N HN 0.357 nan 8.380 nan 0.000 0.550 188 Q N -0.562 119.240 119.800 0.003 0.000 2.084 188 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 188 Q C 1.498 177.500 176.000 0.003 0.000 0.978 188 Q CA 1.326 57.131 55.803 0.003 0.000 0.844 188 Q CB -0.083 28.657 28.738 0.002 0.000 0.898 188 Q HN 0.558 nan 8.270 nan 0.000 0.426 189 K N 0.727 121.128 120.400 0.002 0.000 2.026 189 K HA -0.188 4.132 4.320 0.000 0.000 0.208 189 K C 1.926 178.528 176.600 0.004 0.000 1.048 189 K CA 1.403 57.691 56.287 0.003 0.000 0.929 189 K CB -0.009 32.492 32.500 0.001 0.000 0.713 189 K HN 0.258 nan 8.250 nan 0.000 0.439 190 E N 0.741 120.944 120.200 0.004 0.000 2.058 190 E HA -0.229 4.121 4.350 0.000 0.000 0.194 190 E C 2.012 178.616 176.600 0.007 0.000 0.997 190 E CA 1.093 57.497 56.400 0.006 0.000 0.801 190 E CB -0.146 29.558 29.700 0.006 0.000 0.746 190 E HN 0.102 nan 8.360 nan 0.000 0.450 191 L N 0.868 122.095 121.223 0.006 0.000 2.042 191 L HA -0.196 4.144 4.340 0.000 0.000 0.210 191 L C 2.400 179.274 176.870 0.006 0.000 1.076 191 L CA 1.948 56.792 54.840 0.007 0.000 0.749 191 L CB -0.658 41.405 42.059 0.007 0.000 0.893 191 L HN 0.008 nan 8.230 nan 0.000 0.432 192 S N -0.879 114.824 115.700 0.006 0.000 2.383 192 S HA -0.195 4.275 4.470 0.000 0.000 0.229 192 S C 2.120 176.723 174.600 0.005 0.000 1.030 192 S CA 1.304 59.507 58.200 0.005 0.000 1.002 192 S CB -0.447 62.755 63.200 0.004 0.000 0.829 192 S HN 0.653 nan 8.310 nan 0.000 0.467 193 A N 1.280 124.103 122.820 0.006 0.000 1.897 193 A HA 0.146 4.466 4.320 0.000 0.000 0.215 193 A C 2.219 179.807 177.584 0.006 0.000 1.181 193 A CA 1.199 53.239 52.037 0.006 0.000 0.620 193 A CB -0.765 18.238 19.000 0.006 0.000 0.821 193 A HN 0.567 nan 8.150 nan 0.000 0.443 194 L N -0.439 120.788 121.223 0.007 0.000 2.079 194 L HA -0.164 4.176 4.340 0.000 0.000 0.210 194 L C 1.899 178.773 176.870 0.007 0.000 1.081 194 L CA 1.164 56.008 54.840 0.008 0.000 0.752 194 L CB -0.255 41.809 42.059 0.008 0.000 0.896 194 L HN 0.272 nan 8.230 nan 0.000 0.433 195 V N -1.452 118.466 119.914 0.007 0.000 3.621 195 V HA 0.083 4.203 4.120 0.000 0.000 0.285 195 V C 0.599 176.696 176.094 0.005 0.000 1.346 195 V CA 0.191 62.495 62.300 0.006 0.000 1.104 195 V CB -0.537 31.290 31.823 0.006 0.000 0.913 195 V HN 0.631 nan 8.190 nan 0.000 0.432 196 N N 2.120 120.823 118.700 0.005 0.000 2.756 196 N HA -0.221 4.519 4.740 0.000 0.000 0.248 196 N C 0.049 175.561 175.510 0.004 0.000 1.062 196 N CA 1.188 54.241 53.050 0.005 0.000 0.696 196 N CB -0.565 37.925 38.487 0.005 0.000 0.946 196 N HN 0.894 nan 8.380 nan 0.000 0.548 197 R N -1.587 118.915 120.500 0.004 0.000 2.664 197 R HA 0.455 4.795 4.340 0.000 0.000 0.266 197 R C -1.332 174.970 176.300 0.004 0.000 1.046 197 R CA -1.030 55.072 56.100 0.004 0.000 0.885 197 R CB 0.817 31.119 30.300 0.004 0.000 1.254 197 R HN -0.154 nan 8.270 nan 0.000 0.465 198 E N 2.503 122.705 120.200 0.004 0.000 2.316 198 E HA 0.169 4.519 4.350 0.000 0.000 0.275 198 E C -0.364 176.239 176.600 0.003 0.000 1.029 198 E CA -0.261 56.141 56.400 0.003 0.000 0.871 198 E CB 0.957 30.659 29.700 0.003 0.000 1.022 198 E HN 0.424 nan 8.360 nan 0.000 0.418 199 L N 3.345 124.570 121.223 0.003 0.000 2.315 199 L HA 0.165 4.505 4.340 0.000 0.000 0.278 199 L C 1.419 178.291 176.870 0.003 0.000 1.088 199 L CA -0.195 54.647 54.840 0.004 0.000 0.899 199 L CB -0.042 42.019 42.059 0.004 0.000 1.277 199 L HN 0.563 nan 8.230 nan 0.000 0.431 200 T N -2.404 112.152 114.554 0.003 0.000 3.018 200 T HA 0.117 4.467 4.350 0.000 0.000 0.246 200 T C 0.877 175.579 174.700 0.003 0.000 1.026 200 T CA -0.270 61.832 62.100 0.003 0.000 1.081 200 T CB 0.363 69.232 68.868 0.002 0.000 0.970 200 T HN 0.280 nan 8.240 nan 0.000 0.475 201 Q N 1.716 121.518 119.800 0.003 0.000 2.306 201 Q HA 0.333 4.673 4.340 0.000 0.000 0.241 201 Q C -1.823 174.179 176.000 0.003 0.000 0.948 201 Q CA -2.426 53.378 55.803 0.003 0.000 0.886 201 Q CB 0.886 29.626 28.738 0.003 0.000 1.227 201 Q HN 0.102 nan 8.270 nan 0.000 0.457 202 P HA -0.165 nan 4.420 nan 0.000 0.216 202 P C 0.410 177.712 177.300 0.004 0.000 1.153 202 P CA 1.438 64.540 63.100 0.003 0.000 0.858 202 P CB 0.314 32.016 31.700 0.003 0.000 0.789 203 D N -2.215 118.188 120.400 0.004 0.000 2.328 203 D HA -0.042 4.598 4.640 0.000 0.000 0.221 203 D C 1.115 177.418 176.300 0.005 0.000 1.072 203 D CA 0.179 54.182 54.000 0.004 0.000 0.850 203 D CB -0.463 40.340 40.800 0.004 0.000 0.922 203 D HN -0.089 nan 8.370 nan 0.000 0.516 204 D N -0.785 119.618 120.400 0.005 0.000 2.144 204 D HA -0.114 4.526 4.640 0.000 0.000 0.199 204 D C 2.122 178.425 176.300 0.005 0.000 0.984 204 D CA 0.578 54.581 54.000 0.005 0.000 0.834 204 D CB 0.075 40.877 40.800 0.004 0.000 0.955 204 D HN 0.101 nan 8.370 nan 0.000 0.465 205 V N 0.714 120.631 119.914 0.006 0.000 2.295 205 V HA -0.224 3.896 4.120 0.000 0.000 0.246 205 V C 2.553 178.651 176.094 0.007 0.000 1.049 205 V CA 1.721 64.025 62.300 0.006 0.000 1.024 205 V CB -0.402 31.425 31.823 0.007 0.000 0.648 205 V HN 0.146 nan 8.190 nan 0.000 0.447 206 R N 0.229 120.733 120.500 0.007 0.000 2.083 206 R HA -0.202 4.138 4.340 0.000 0.000 0.237 206 R C 2.389 178.693 176.300 0.008 0.000 1.137 206 R CA 1.850 57.955 56.100 0.008 0.000 0.951 206 R CB -0.216 30.089 30.300 0.008 0.000 0.851 206 R HN 0.461 nan 8.270 nan 0.000 0.434 207 K N -0.072 120.332 120.400 0.007 0.000 2.032 207 K HA -0.126 4.194 4.320 0.000 0.000 0.209 207 K C 2.158 178.762 176.600 0.007 0.000 1.048 207 K CA 1.514 57.805 56.287 0.006 0.000 0.927 207 K CB -0.206 32.297 32.500 0.005 0.000 0.712 207 K HN 0.262 nan 8.250 nan 0.000 0.441 208 A N 1.549 124.373 122.820 0.007 0.000 1.902 208 A HA -0.139 4.181 4.320 0.000 0.000 0.217 208 A C 2.390 179.979 177.584 0.008 0.000 1.181 208 A CA 1.927 53.968 52.037 0.007 0.000 0.623 208 A CB -0.731 18.273 19.000 0.007 0.000 0.818 208 A HN 0.352 nan 8.150 nan 0.000 0.443 209 A N -1.103 121.722 122.820 0.009 0.000 1.902 209 A HA -0.209 4.111 4.320 0.000 0.000 0.217 209 A C 2.154 179.744 177.584 0.010 0.000 1.181 209 A CA 2.138 54.181 52.037 0.010 0.000 0.623 209 A CB -0.546 18.460 19.000 0.011 0.000 0.818 209 A HN 0.521 nan 8.150 nan 0.000 0.443 210 Q N 0.024 119.830 119.800 0.009 0.000 2.124 210 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 210 Q C 1.817 177.822 176.000 0.008 0.000 0.977 210 Q CA 2.069 57.877 55.803 0.009 0.000 0.850 210 Q CB -0.328 28.415 28.738 0.008 0.000 0.901 210 Q HN 0.776 nan 8.270 nan 0.000 0.429 211 E N -0.380 119.824 120.200 0.008 0.000 2.077 211 E HA -0.181 4.169 4.350 0.000 0.000 0.193 211 E C 1.952 178.557 176.600 0.008 0.000 0.989 211 E CA 1.366 57.771 56.400 0.007 0.000 0.800 211 E CB -0.176 29.528 29.700 0.007 0.000 0.746 211 E HN 0.433 nan 8.360 nan 0.000 0.452 212 I N 0.552 121.127 120.570 0.009 0.000 2.226 212 I HA -0.253 3.917 4.170 0.000 0.000 0.245 212 I C 2.367 178.490 176.117 0.010 0.000 1.100 212 I CA 0.756 62.062 61.300 0.009 0.000 1.374 212 I CB -0.203 37.803 38.000 0.010 0.000 1.057 212 I HN 0.005 nan 8.210 nan 0.000 0.413 213 V N 1.188 121.109 119.914 0.010 0.000 2.261 213 V HA -0.312 3.808 4.120 0.000 0.000 0.246 213 V C 1.988 178.088 176.094 0.009 0.000 1.047 213 V CA 2.363 64.669 62.300 0.010 0.000 1.015 213 V CB -0.941 30.889 31.823 0.011 0.000 0.642 213 V HN 0.479 nan 8.190 nan 0.000 0.446 214 N N 0.695 119.400 118.700 0.008 0.000 2.205 214 N HA -0.184 4.556 4.740 0.000 0.000 0.186 214 N C 1.847 177.361 175.510 0.007 0.000 1.015 214 N CA 1.480 54.534 53.050 0.007 0.000 0.862 214 N CB -0.187 38.304 38.487 0.007 0.000 0.986 214 N HN 0.616 nan 8.380 nan 0.000 0.429 215 S N -0.295 115.409 115.700 0.008 0.000 2.515 215 S HA 0.084 4.554 4.470 0.000 0.000 0.231 215 S C 1.618 176.223 174.600 0.008 0.000 0.987 215 S CA 0.706 58.911 58.200 0.007 0.000 0.936 215 S CB 0.029 63.234 63.200 0.008 0.000 0.766 215 S HN 0.476 nan 8.310 nan 0.000 0.528 216 G N 1.308 110.113 108.800 0.008 0.000 2.179 216 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 216 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 216 G C 0.781 175.687 174.900 0.010 0.000 0.977 216 G CA 0.553 45.659 45.100 0.009 0.000 0.641 216 G HN 0.557 nan 8.290 nan 0.000 0.533 217 K N 0.018 120.424 120.400 0.010 0.000 2.103 217 K HA 0.409 4.729 4.320 0.000 0.000 0.204 217 K C 1.265 177.872 176.600 0.013 0.000 1.052 217 K CA 1.305 57.599 56.287 0.011 0.000 0.945 217 K CB 0.088 32.594 32.500 0.011 0.000 0.722 217 K HN 0.817 nan 8.250 nan 0.000 0.443 218 A N 0.297 123.125 122.820 0.013 0.000 2.475 218 A HA 0.327 4.647 4.320 0.000 0.000 0.301 218 A C -0.167 177.425 177.584 0.014 0.000 1.059 218 A CA -0.743 51.302 52.037 0.014 0.000 0.710 218 A CB 1.492 20.501 19.000 0.015 0.000 1.288 218 A HN -0.017 nan 8.150 nan 0.000 0.408 219 K N 0.158 120.567 120.400 0.015 0.000 2.167 219 K HA 0.045 4.365 4.320 0.000 0.000 0.203 219 K C 0.124 176.733 176.600 0.015 0.000 1.052 219 K CA 0.988 57.284 56.287 0.014 0.000 0.956 219 K CB 0.104 32.612 32.500 0.015 0.000 0.735 219 K HN 0.620 nan 8.250 nan 0.000 0.451 220 R N 0.381 120.891 120.500 0.017 0.000 2.621 220 R HA 0.399 4.739 4.340 0.000 0.000 0.284 220 R C -1.512 174.800 176.300 0.018 0.000 0.998 220 R CA -0.588 55.523 56.100 0.019 0.000 0.895 220 R CB 2.706 33.019 30.300 0.021 0.000 1.195 220 R HN -0.204 nan 8.270 nan 0.000 0.450 221 V N 3.082 123.007 119.914 0.018 0.000 2.443 221 V HA 0.364 4.484 4.120 0.000 0.000 0.293 221 V C -0.639 175.466 176.094 0.019 0.000 1.021 221 V CA -0.801 61.510 62.300 0.017 0.000 0.848 221 V CB 1.982 33.814 31.823 0.015 0.000 0.998 221 V HN 0.472 nan 8.190 nan 0.000 0.424 222 V N 5.889 125.815 119.914 0.020 0.000 2.334 222 V HA 0.362 4.481 4.120 0.000 0.000 0.281 222 V C -0.038 176.066 176.094 0.017 0.000 1.016 222 V CA -0.609 61.704 62.300 0.021 0.000 0.832 222 V CB 1.818 33.656 31.823 0.025 0.000 0.999 222 V HN 0.624 nan 8.190 nan 0.000 0.439 223 V N 4.873 124.796 119.914 0.015 0.000 2.408 223 V HA 0.266 4.386 4.120 0.000 0.000 0.267 223 V C 0.753 176.854 176.094 0.011 0.000 1.047 223 V CA -0.341 61.966 62.300 0.012 0.000 0.937 223 V CB 1.365 33.195 31.823 0.011 0.000 0.999 223 V HN 0.990 nan 8.190 nan 0.000 0.472 224 S N 5.787 121.492 115.700 0.008 0.000 2.528 224 S HA 0.514 4.984 4.470 0.000 0.000 0.277 224 S C 0.010 174.612 174.600 0.004 0.000 1.297 224 S CA -0.582 57.621 58.200 0.005 0.000 1.052 224 S CB 0.625 63.826 63.200 0.002 0.000 0.917 224 S HN 0.573 nan 8.310 nan 0.000 0.492 225 L N 2.886 124.112 121.223 0.004 0.000 3.202 225 L HA 0.396 4.736 4.340 0.000 0.000 0.278 225 L C 1.489 178.359 176.870 0.000 0.000 1.268 225 L CA -0.112 54.730 54.840 0.003 0.000 1.034 225 L CB -0.791 41.271 42.059 0.006 0.000 1.407 225 L HN 1.167 nan 8.230 nan 0.000 0.581 226 G N 2.023 110.821 108.800 -0.003 0.000 2.591 226 G HA2 -0.318 3.642 3.960 0.000 0.000 0.298 226 G HA3 -0.318 3.642 3.960 0.000 0.000 0.298 226 G C -1.288 173.609 174.900 -0.005 0.000 1.195 226 G CA 0.291 45.388 45.100 -0.006 0.000 0.989 226 G HN 0.297 nan 8.290 nan 0.000 0.551 227 P HA -0.010 nan 4.420 nan 0.000 0.226 227 P C 1.295 178.596 177.300 0.001 0.000 1.153 227 P CA 1.587 64.684 63.100 -0.004 0.000 0.777 227 P CB -0.059 31.637 31.700 -0.006 0.000 0.794 228 Q N -0.602 119.200 119.800 0.003 0.000 2.403 228 Q HA 0.251 4.591 4.340 0.000 0.000 0.203 228 Q C 1.231 177.238 176.000 0.011 0.000 0.932 228 Q CA 0.419 56.227 55.803 0.007 0.000 0.945 228 Q CB 0.130 28.871 28.738 0.006 0.000 1.045 228 Q HN 0.250 nan 8.270 nan 0.000 0.511 229 G N 1.409 110.215 108.800 0.010 0.000 2.669 229 G HA2 -0.164 3.796 3.960 0.000 0.000 0.250 229 G HA3 -0.164 3.796 3.960 0.000 0.000 0.250 229 G C -0.614 174.294 174.900 0.014 0.000 1.247 229 G CA -0.406 44.703 45.100 0.014 0.000 0.958 229 G HN 0.631 nan 8.290 nan 0.000 0.559 230 A N -1.175 121.657 122.820 0.019 0.000 2.594 230 A HA 0.831 5.151 4.320 0.000 0.000 0.295 230 A C -1.217 176.380 177.584 0.021 0.000 1.071 230 A CA 0.370 52.419 52.037 0.019 0.000 0.685 230 A CB 1.761 20.774 19.000 0.022 0.000 1.285 230 A HN 2.052 nan 8.150 nan 0.000 0.405 231 L N 1.623 122.857 121.223 0.019 0.000 2.343 231 L HA 0.772 5.112 4.340 0.000 0.000 0.278 231 L C 0.127 177.009 176.870 0.020 0.000 0.996 231 L CA -0.229 54.622 54.840 0.019 0.000 0.831 231 L CB 1.599 43.667 42.059 0.014 0.000 1.232 231 L HN 0.962 nan 8.230 nan 0.000 0.413 232 G N 3.988 112.803 108.800 0.023 0.000 2.452 232 G HA2 0.643 4.603 3.960 0.000 0.000 0.324 232 G HA3 0.643 4.603 3.960 0.000 0.000 0.324 232 G C -1.274 173.639 174.900 0.021 0.000 1.214 232 G CA -0.464 44.651 45.100 0.024 0.000 0.947 232 G HN 0.667 nan 8.290 nan 0.000 0.478 233 V N -0.344 119.581 119.914 0.019 0.000 2.925 233 V HA 0.899 5.019 4.120 0.000 0.000 0.311 233 V C -1.021 175.083 176.094 0.017 0.000 1.104 233 V CA -0.980 61.330 62.300 0.017 0.000 0.954 233 V CB 1.960 33.791 31.823 0.014 0.000 1.022 233 V HN 0.872 nan 8.190 nan 0.000 0.427 234 D N 1.659 122.069 120.400 0.015 0.000 2.846 234 D HA 0.417 5.057 4.640 0.000 0.000 0.273 234 D C 1.166 177.473 176.300 0.012 0.000 1.145 234 D CA 0.221 54.229 54.000 0.014 0.000 1.091 234 D CB 0.831 41.641 40.800 0.016 0.000 1.364 234 D HN 0.733 nan 8.370 nan 0.000 0.613 235 S N -1.468 114.238 115.700 0.011 0.000 2.515 235 S HA -0.066 4.404 4.470 0.000 0.000 0.231 235 S C 0.840 175.445 174.600 0.008 0.000 0.987 235 S CA 0.690 58.895 58.200 0.009 0.000 0.936 235 S CB -0.333 62.872 63.200 0.009 0.000 0.766 235 S HN 0.457 nan 8.310 nan 0.000 0.528 236 E N 0.885 121.091 120.200 0.009 0.000 2.367 236 E HA 0.310 4.660 4.350 0.000 0.000 0.204 236 E C -0.165 176.440 176.600 0.008 0.000 0.840 236 E CA 0.303 56.708 56.400 0.008 0.000 1.051 236 E CB 0.023 29.727 29.700 0.008 0.000 1.051 236 E HN 0.589 nan 8.360 nan 0.000 0.509 237 N N -0.735 117.971 118.700 0.010 0.000 2.509 237 N HA 0.414 5.154 4.740 0.000 0.000 0.280 237 N C -1.455 174.062 175.510 0.012 0.000 1.306 237 N CA -0.560 52.496 53.050 0.010 0.000 0.782 237 N CB 2.711 41.205 38.487 0.011 0.000 1.493 237 N HN 0.005 nan 8.380 nan 0.000 0.498 238 C N 1.265 120.572 119.300 0.012 0.000 2.609 238 C HA 0.781 5.241 4.460 0.000 0.000 0.313 238 C C -1.342 173.657 174.990 0.014 0.000 1.175 238 C CA -0.527 58.499 59.018 0.013 0.000 1.434 238 C CB -0.349 27.398 27.740 0.011 0.000 2.005 238 C HN 0.768 nan 8.230 nan 0.000 0.471 239 I N 4.799 125.379 120.570 0.018 0.000 2.656 239 I HA 0.441 4.611 4.170 0.000 0.000 0.292 239 I C -1.165 174.964 176.117 0.021 0.000 1.144 239 I CA -0.118 61.193 61.300 0.019 0.000 1.038 239 I CB 1.900 39.914 38.000 0.024 0.000 1.244 239 I HN 0.882 nan 8.210 nan 0.000 0.420 240 Q N 6.136 125.947 119.800 0.018 0.000 2.316 240 Q HA 0.660 5.000 4.340 0.000 0.000 0.264 240 Q C -2.049 173.964 176.000 0.022 0.000 0.987 240 Q CA -0.704 55.111 55.803 0.019 0.000 0.852 240 Q CB 2.248 30.995 28.738 0.015 0.000 1.287 240 Q HN 0.573 nan 8.270 nan 0.000 0.448 241 V N 4.054 123.985 119.914 0.028 0.000 2.531 241 V HA 0.427 4.547 4.120 0.000 0.000 0.301 241 V C -0.707 175.407 176.094 0.033 0.000 1.034 241 V CA -0.827 61.493 62.300 0.034 0.000 0.865 241 V CB 1.674 33.527 31.823 0.050 0.000 0.995 241 V HN 0.631 nan 8.190 nan 0.000 0.424 242 V N 7.680 127.614 119.914 0.034 0.000 2.483 242 V HA 0.645 4.765 4.120 0.000 0.000 0.295 242 V C -2.063 174.061 176.094 0.049 0.000 1.035 242 V CA -2.009 60.312 62.300 0.034 0.000 0.896 242 V CB 2.337 34.178 31.823 0.030 0.000 0.986 242 V HN 0.845 nan 8.190 nan 0.000 0.447 243 P HA 0.376 nan 4.420 nan 0.000 0.272 243 P C -2.781 174.553 177.300 0.056 0.000 1.240 243 P CA -1.383 61.747 63.100 0.049 0.000 0.791 243 P CB -0.418 31.295 31.700 0.022 0.000 0.978 244 P HA 0.194 nan 4.420 nan 0.000 0.272 244 P C -2.152 175.132 177.300 -0.027 0.000 1.230 244 P CA -1.413 61.694 63.100 0.013 0.000 0.788 244 P CB -1.158 30.467 31.700 -0.125 0.000 0.949 245 P HA -0.015 nan 4.420 nan 0.000 0.277 245 P C -0.011 177.258 177.300 -0.053 0.000 1.617 245 P CA 0.140 63.219 63.100 -0.035 0.000 0.829 245 P CB -0.691 30.992 31.700 -0.029 0.000 1.774 246 V N -2.763 117.115 119.914 -0.060 0.000 3.441 246 V HA 0.219 4.339 4.120 0.000 0.000 0.300 246 V C 0.571 176.641 176.094 -0.041 0.000 1.091 246 V CA -0.776 61.488 62.300 -0.060 0.000 1.099 246 V CB 0.558 32.343 31.823 -0.063 0.000 1.138 246 V HN -0.026 nan 8.190 nan 0.000 0.471 247 K N 1.920 122.297 120.400 -0.038 0.000 2.258 247 K HA 0.448 4.768 4.320 0.000 0.000 0.284 247 K C 0.067 176.651 176.600 -0.026 0.000 1.051 247 K CA 0.036 56.306 56.287 -0.028 0.000 0.923 247 K CB 1.262 33.746 32.500 -0.026 0.000 1.046 247 K HN 1.014 nan 8.250 nan 0.000 0.474 248 S N 2.406 118.093 115.700 -0.021 0.000 2.525 248 S HA 0.239 4.709 4.470 0.000 0.000 0.290 248 S C 0.360 174.951 174.600 -0.015 0.000 1.152 248 S CA -0.699 57.490 58.200 -0.020 0.000 1.072 248 S CB 1.889 65.078 63.200 -0.019 0.000 1.027 248 S HN 0.649 nan 8.310 nan 0.000 0.500 249 Q N 1.254 121.046 119.800 -0.014 0.000 2.527 249 Q HA 0.297 4.637 4.340 0.000 0.000 0.252 249 Q C -0.079 175.920 176.000 -0.001 0.000 0.827 249 Q CA 0.014 55.813 55.803 -0.006 0.000 0.979 249 Q CB 0.816 29.552 28.738 -0.004 0.000 1.248 249 Q HN 0.678 nan 8.270 nan 0.000 0.578 250 S N -0.259 115.437 115.700 -0.006 0.000 2.677 250 S HA 0.258 4.728 4.470 0.000 0.000 0.283 250 S C 0.054 174.648 174.600 -0.011 0.000 1.159 250 S CA -0.303 57.896 58.200 -0.001 0.000 1.001 250 S CB 1.703 64.912 63.200 0.015 0.000 1.032 250 S HN 0.061 nan 8.310 nan 0.000 0.487 251 T N 3.012 117.558 114.554 -0.015 0.000 3.035 251 T HA 0.029 4.379 4.350 0.000 0.000 0.268 251 T C 0.941 175.632 174.700 -0.016 0.000 1.109 251 T CA 1.170 63.259 62.100 -0.019 0.000 1.119 251 T CB -0.348 68.506 68.868 -0.024 0.000 0.900 251 T HN 0.701 nan 8.240 nan 0.000 0.503 252 V N 0.099 120.008 119.914 -0.008 0.000 2.715 252 V HA 0.540 4.660 4.120 0.000 0.000 0.299 252 V C 1.274 177.358 176.094 -0.016 0.000 1.054 252 V CA 0.571 62.867 62.300 -0.006 0.000 1.077 252 V CB 0.405 32.239 31.823 0.019 0.000 0.972 252 V HN 0.563 nan 8.190 nan 0.000 0.484 253 G N 3.345 112.134 108.800 -0.019 0.000 2.225 253 G HA2 -0.214 3.746 3.960 0.000 0.000 0.254 253 G HA3 -0.214 3.746 3.960 0.000 0.000 0.254 253 G C 1.063 175.947 174.900 -0.025 0.000 0.988 253 G CA 0.969 46.055 45.100 -0.023 0.000 0.625 253 G HN 1.982 nan 8.290 nan 0.000 0.527 254 A N 0.390 123.195 122.820 -0.025 0.000 1.902 254 A HA 0.346 4.666 4.320 0.000 0.000 0.217 254 A C 2.765 180.332 177.584 -0.028 0.000 1.181 254 A CA 2.374 54.394 52.037 -0.028 0.000 0.623 254 A CB -1.016 17.969 19.000 -0.025 0.000 0.818 254 A HN 1.605 nan 8.150 nan 0.000 0.443 255 G N -0.213 108.574 108.800 -0.022 0.000 2.414 255 G HA2 -0.213 3.747 3.960 0.000 0.000 0.215 255 G HA3 -0.213 3.747 3.960 0.000 0.000 0.215 255 G C 1.165 176.053 174.900 -0.019 0.000 1.188 255 G CA 1.159 46.249 45.100 -0.018 0.000 0.783 255 G HN 0.435 nan 8.290 nan 0.000 0.537 256 D N 0.609 120.995 120.400 -0.022 0.000 2.117 256 D HA -0.052 4.588 4.640 0.000 0.000 0.197 256 D C 2.864 179.146 176.300 -0.031 0.000 0.987 256 D CA 1.114 55.099 54.000 -0.025 0.000 0.829 256 D CB -0.284 40.498 40.800 -0.031 0.000 0.961 256 D HN 0.225 nan 8.370 nan 0.000 0.460 257 S N 0.360 116.038 115.700 -0.037 0.000 2.368 257 S HA -0.138 4.332 4.470 0.000 0.000 0.225 257 S C 1.893 176.455 174.600 -0.064 0.000 1.030 257 S CA 0.776 58.947 58.200 -0.049 0.000 0.999 257 S CB -0.139 63.031 63.200 -0.050 0.000 0.844 257 S HN 0.288 nan 8.310 nan 0.000 0.459 258 M N 1.183 120.751 119.600 -0.054 0.000 2.117 258 M HA -0.100 4.380 4.480 0.000 0.000 0.262 258 M C 1.880 178.166 176.300 -0.024 0.000 1.065 258 M CA 1.442 56.712 55.300 -0.050 0.000 1.114 258 M CB -0.269 32.312 32.600 -0.032 0.000 1.361 258 M HN 0.140 nan 8.290 nan 0.000 0.408 259 V N 0.505 120.411 119.914 -0.013 0.000 2.343 259 V HA -0.211 3.909 4.120 0.000 0.000 0.247 259 V C 2.609 178.707 176.094 0.008 0.000 1.051 259 V CA 2.116 64.418 62.300 0.002 0.000 1.036 259 V CB -1.748 30.076 31.823 0.002 0.000 0.654 259 V HN 0.743 nan 8.190 nan 0.000 0.451 260 G N -0.473 108.324 108.800 -0.005 0.000 2.440 260 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 260 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 260 G C 1.772 176.693 174.900 0.035 0.000 1.154 260 G CA 1.133 46.234 45.100 0.003 0.000 0.767 260 G HN 0.615 nan 8.290 nan 0.000 0.552 261 A N 0.666 123.493 122.820 0.011 0.000 1.877 261 A HA 0.051 4.371 4.320 0.000 0.000 0.216 261 A C 2.471 180.180 177.584 0.208 0.000 1.186 261 A CA 1.821 53.903 52.037 0.076 0.000 0.620 261 A CB -0.359 18.497 19.000 -0.240 0.000 0.822 261 A HN 0.374 nan 8.150 nan 0.000 0.443 262 M N -0.843 118.821 119.600 0.107 0.000 2.296 262 M HA -0.098 4.382 4.480 0.000 0.000 0.265 262 M C 2.071 178.415 176.300 0.074 0.000 1.064 262 M CA 1.653 57.013 55.300 0.101 0.000 1.109 262 M CB -0.587 32.051 32.600 0.064 0.000 1.396 262 M HN 0.411 nan 8.290 nan 0.000 0.430 263 T N 1.197 115.787 114.554 0.060 0.000 2.821 263 T HA -0.059 4.291 4.350 0.000 0.000 0.267 263 T C 1.818 176.542 174.700 0.040 0.000 1.046 263 T CA 0.854 62.981 62.100 0.044 0.000 1.139 263 T CB -0.137 68.752 68.868 0.035 0.000 0.871 263 T HN 0.340 nan 8.240 nan 0.000 0.454 264 L N 0.488 121.747 121.223 0.060 0.000 2.046 264 L HA -0.108 4.232 4.340 0.000 0.000 0.208 264 L C 2.593 179.456 176.870 -0.011 0.000 1.077 264 L CA 1.299 56.162 54.840 0.039 0.000 0.747 264 L CB -0.190 41.925 42.059 0.094 0.000 0.896 264 L HN 0.088 nan 8.230 nan 0.000 0.432 265 K N -0.245 120.154 120.400 -0.003 0.000 2.057 265 K HA -0.184 4.136 4.320 0.000 0.000 0.207 265 K C 1.917 178.501 176.600 -0.028 0.000 1.049 265 K CA 1.129 57.377 56.287 -0.064 0.000 0.931 265 K CB -0.711 31.773 32.500 -0.027 0.000 0.714 265 K HN 0.179 nan 8.250 nan 0.000 0.440 266 L N 0.996 122.221 121.223 0.005 0.000 2.046 266 L HA -0.072 4.268 4.340 0.000 0.000 0.208 266 L C 2.026 178.897 176.870 0.002 0.000 1.077 266 L CA 1.996 56.841 54.840 0.009 0.000 0.747 266 L CB -0.794 41.278 42.059 0.021 0.000 0.896 266 L HN 0.135 nan 8.230 nan 0.000 0.432 267 A N -1.078 121.742 122.820 0.000 0.000 2.070 267 A HA -0.158 4.162 4.320 0.000 0.000 0.220 267 A C 1.900 179.476 177.584 -0.015 0.000 1.159 267 A CA 1.597 53.632 52.037 -0.002 0.000 0.656 267 A CB -0.536 18.462 19.000 -0.004 0.000 0.800 267 A HN 0.666 nan 8.150 nan 0.000 0.453 268 E N -0.831 119.351 120.200 -0.029 0.000 2.465 268 E HA 0.062 4.412 4.350 0.000 0.000 0.195 268 E C -0.065 176.517 176.600 -0.030 0.000 1.028 268 E CA -0.235 56.142 56.400 -0.040 0.000 0.899 268 E CB 0.025 29.681 29.700 -0.074 0.000 1.032 268 E HN 0.496 nan 8.360 nan 0.000 0.468 269 N N 1.080 119.770 118.700 -0.017 0.000 2.738 269 N HA -0.210 4.530 4.740 0.000 0.000 0.249 269 N C -0.946 174.557 175.510 -0.011 0.000 1.047 269 N CA 0.679 53.724 53.050 -0.009 0.000 0.707 269 N CB -1.045 37.438 38.487 -0.007 0.000 0.937 269 N HN 0.339 nan 8.380 nan 0.000 0.545 270 A N -0.071 122.740 122.820 -0.015 0.000 2.332 270 A HA 0.599 4.919 4.320 0.000 0.000 0.258 270 A C 0.862 178.451 177.584 0.007 0.000 1.087 270 A CA 0.167 52.197 52.037 -0.012 0.000 0.802 270 A CB 0.333 19.316 19.000 -0.030 0.000 1.042 270 A HN 0.917 nan 8.150 nan 0.000 0.489 271 S N 0.532 116.242 115.700 0.017 0.000 2.584 271 S HA 0.187 4.657 4.470 0.000 0.000 0.270 271 S C 1.054 175.674 174.600 0.034 0.000 1.346 271 S CA -0.010 58.203 58.200 0.023 0.000 1.018 271 S CB 0.415 63.630 63.200 0.025 0.000 0.899 271 S HN 1.111 nan 8.310 nan 0.000 0.542 272 L N 1.075 122.317 121.223 0.032 0.000 2.043 272 L HA -0.111 4.229 4.340 0.000 0.000 0.212 272 L C 2.575 179.477 176.870 0.053 0.000 1.075 272 L CA 2.411 57.274 54.840 0.038 0.000 0.752 272 L CB -1.155 40.921 42.059 0.030 0.000 0.891 272 L HN 1.028 nan 8.230 nan 0.000 0.432 273 E N -0.646 119.584 120.200 0.050 0.000 2.051 273 E HA -0.267 4.083 4.350 0.000 0.000 0.192 273 E C 1.989 178.653 176.600 0.106 0.000 0.991 273 E CA 1.610 58.046 56.400 0.060 0.000 0.799 273 E CB -0.125 29.598 29.700 0.038 0.000 0.748 273 E HN 0.677 nan 8.360 nan 0.000 0.449 274 E N 0.267 120.536 120.200 0.116 0.000 2.077 274 E HA -0.205 4.145 4.350 0.000 0.000 0.193 274 E C 2.109 178.828 176.600 0.198 0.000 0.989 274 E CA 1.334 57.853 56.400 0.197 0.000 0.800 274 E CB -0.163 29.612 29.700 0.125 0.000 0.746 274 E HN 0.357 nan 8.360 nan 0.000 0.452 275 M N 0.625 120.296 119.600 0.117 0.000 2.086 275 M HA -0.166 4.314 4.480 0.000 0.000 0.261 275 M C 2.134 178.520 176.300 0.144 0.000 1.067 275 M CA 1.401 56.769 55.300 0.113 0.000 1.116 275 M CB 0.105 32.747 32.600 0.070 0.000 1.348 275 M HN 0.013 nan 8.290 nan 0.000 0.407 276 V N 0.498 120.485 119.914 0.122 0.000 2.358 276 V HA -0.230 3.890 4.120 0.000 0.000 0.246 276 V C 2.307 178.488 176.094 0.145 0.000 1.047 276 V CA 1.804 64.168 62.300 0.107 0.000 1.035 276 V CB -0.868 31.000 31.823 0.075 0.000 0.658 276 V HN 0.492 nan 8.190 nan 0.000 0.452 277 R N -0.975 119.649 120.500 0.206 0.000 2.091 277 R HA -0.175 4.165 4.340 0.000 0.000 0.238 277 R C 2.226 178.766 176.300 0.400 0.000 1.136 277 R CA 1.950 58.218 56.100 0.280 0.000 0.959 277 R CB -0.460 30.026 30.300 0.308 0.000 0.856 277 R HN 0.472 nan 8.270 nan 0.000 0.437 278 F N 0.673 120.739 119.950 0.194 0.000 2.259 278 F HA 0.024 4.551 4.527 0.000 0.000 0.298 278 F C 2.165 177.953 175.800 -0.020 0.000 1.088 278 F CA 1.336 59.303 58.000 -0.054 0.000 1.358 278 F CB -0.567 38.222 39.000 -0.352 0.000 1.040 278 F HN -0.003 nan 8.300 nan 0.000 0.505 279 G N -0.380 108.457 108.800 0.060 0.000 2.402 279 G HA2 -0.190 3.770 3.960 0.000 0.000 0.216 279 G HA3 -0.190 3.770 3.960 0.000 0.000 0.216 279 G C 1.790 176.662 174.900 -0.047 0.000 1.162 279 G CA 1.134 46.219 45.100 -0.025 0.000 0.777 279 G HN 0.286 nan 8.290 nan 0.000 0.539 280 V N 1.564 121.485 119.914 0.012 0.000 2.358 280 V HA -0.099 4.021 4.120 0.000 0.000 0.246 280 V C 3.328 179.414 176.094 -0.013 0.000 1.047 280 V CA 1.893 64.200 62.300 0.012 0.000 1.035 280 V CB -0.830 31.022 31.823 0.047 0.000 0.658 280 V HN 0.472 nan 8.190 nan 0.000 0.452 281 A N 0.188 123.006 122.820 -0.004 0.000 1.892 281 A HA -0.203 4.117 4.320 0.000 0.000 0.218 281 A C 2.423 179.916 177.584 -0.152 0.000 1.188 281 A CA 2.455 54.470 52.037 -0.037 0.000 0.631 281 A CB -0.853 18.168 19.000 0.035 0.000 0.822 281 A HN 0.581 nan 8.150 nan 0.000 0.447 282 A N -0.715 121.937 122.820 -0.281 0.000 1.898 282 A HA 0.185 4.505 4.320 0.000 0.000 0.216 282 A C 2.454 179.953 177.584 -0.141 0.000 1.181 282 A CA 1.851 53.724 52.037 -0.274 0.000 0.620 282 A CB -1.437 17.341 19.000 -0.370 0.000 0.819 282 A HN 0.766 nan 8.150 nan 0.000 0.442 283 G N -0.688 108.049 108.800 -0.105 0.000 2.446 283 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 283 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 283 G C 1.976 176.845 174.900 -0.051 0.000 1.168 283 G CA 1.643 46.706 45.100 -0.062 0.000 0.771 283 G HN 0.584 nan 8.290 nan 0.000 0.551 284 S N 0.784 116.456 115.700 -0.048 0.000 2.368 284 S HA 0.047 4.517 4.470 0.000 0.000 0.225 284 S C 2.739 177.312 174.600 -0.045 0.000 1.030 284 S CA 1.646 59.824 58.200 -0.036 0.000 0.999 284 S CB -0.510 62.676 63.200 -0.023 0.000 0.844 284 S HN 0.584 nan 8.310 nan 0.000 0.459 285 A N 1.368 124.151 122.820 -0.060 0.000 1.933 285 A HA 0.162 4.482 4.320 0.000 0.000 0.218 285 A C 2.467 180.021 177.584 -0.050 0.000 1.175 285 A CA 1.913 53.914 52.037 -0.060 0.000 0.628 285 A CB -1.375 17.576 19.000 -0.082 0.000 0.814 285 A HN 0.790 nan 8.150 nan 0.000 0.444 286 A N -0.330 122.461 122.820 -0.049 0.000 1.902 286 A HA -0.106 4.214 4.320 0.000 0.000 0.217 286 A C 2.369 179.934 177.584 -0.032 0.000 1.181 286 A CA 2.405 54.421 52.037 -0.035 0.000 0.623 286 A CB -1.322 17.658 19.000 -0.033 0.000 0.818 286 A HN 0.853 nan 8.150 nan 0.000 0.443 287 T N -2.167 112.368 114.554 -0.032 0.000 3.118 287 T HA 0.160 4.510 4.350 0.000 0.000 0.260 287 T C 1.575 176.259 174.700 -0.027 0.000 1.139 287 T CA 0.805 62.889 62.100 -0.027 0.000 1.085 287 T CB -0.443 68.410 68.868 -0.024 0.000 0.934 287 T HN 0.305 nan 8.240 nan 0.000 0.518 288 L N 0.669 121.873 121.223 -0.031 0.000 2.141 288 L HA 0.101 4.441 4.340 0.000 0.000 0.209 288 L C 0.756 177.608 176.870 -0.030 0.000 1.094 288 L CA 0.498 55.319 54.840 -0.032 0.000 0.763 288 L CB -0.421 41.616 42.059 -0.036 0.000 0.908 288 L HN 0.317 nan 8.230 nan 0.000 0.437 289 N N 0.748 119.429 118.700 -0.032 0.000 2.498 289 N HA 0.187 4.927 4.740 0.000 0.000 0.287 289 N C -0.423 175.069 175.510 -0.031 0.000 1.097 289 N CA -0.213 52.816 53.050 -0.034 0.000 0.973 289 N CB 0.920 39.383 38.487 -0.040 0.000 1.153 289 N HN 0.157 nan 8.380 nan 0.000 0.472 290 Q N 0.282 120.061 119.800 -0.035 0.000 2.417 290 Q HA 0.403 4.743 4.340 0.000 0.000 0.241 290 Q C 1.030 177.004 176.000 -0.045 0.000 1.008 290 Q CA -0.135 55.650 55.803 -0.029 0.000 0.901 290 Q CB 0.460 29.172 28.738 -0.043 0.000 1.259 290 Q HN 0.817 nan 8.270 nan 0.000 0.489 291 G N 0.352 109.142 108.800 -0.017 0.000 2.512 291 G HA2 -0.336 3.624 3.960 0.000 0.000 0.254 291 G HA3 -0.336 3.624 3.960 0.000 0.000 0.254 291 G C 0.405 175.252 174.900 -0.090 0.000 1.199 291 G CA 0.128 45.192 45.100 -0.060 0.000 0.941 291 G HN 0.830 nan 8.290 nan 0.000 0.569 292 T N -0.983 113.455 114.554 -0.193 0.000 3.186 292 T HA 0.450 4.800 4.350 0.000 0.000 0.257 292 T C 0.910 175.559 174.700 -0.085 0.000 1.029 292 T CA 0.415 62.427 62.100 -0.147 0.000 0.916 292 T CB -0.024 68.708 68.868 -0.227 0.000 1.041 292 T HN 0.719 nan 8.240 nan 0.000 0.562 293 R N 1.059 121.518 120.500 -0.068 0.000 2.590 293 R HA 0.462 4.802 4.340 0.000 0.000 0.274 293 R C 0.140 176.435 176.300 -0.009 0.000 1.061 293 R CA -0.263 55.817 56.100 -0.033 0.000 1.081 293 R CB 0.627 30.904 30.300 -0.039 0.000 0.984 293 R HN 0.320 nan 8.270 nan 0.000 0.448 294 L N 1.749 122.993 121.223 0.035 0.000 2.488 294 L HA 0.282 4.622 4.340 0.000 0.000 0.249 294 L C 0.631 177.536 176.870 0.058 0.000 1.151 294 L CA -1.034 53.838 54.840 0.054 0.000 0.806 294 L CB 0.441 42.556 42.059 0.094 0.000 1.261 294 L HN 0.782 nan 8.230 nan 0.000 0.484 295 C N -0.199 119.127 119.300 0.043 0.000 2.657 295 C HA 0.371 4.831 4.460 0.000 0.000 0.420 295 C C 0.849 175.859 174.990 0.033 0.000 1.323 295 C CA -1.206 57.814 59.018 0.003 0.000 1.894 295 C CB -0.581 27.126 27.740 -0.054 0.000 2.681 295 C HN 0.776 nan 8.230 nan 0.000 0.613 296 S N 0.430 116.109 115.700 -0.034 0.000 2.651 296 S HA 0.308 4.778 4.470 0.000 0.000 0.291 296 S C 0.629 175.232 174.600 0.006 0.000 1.141 296 S CA 0.079 58.244 58.200 -0.058 0.000 1.027 296 S CB 0.661 63.810 63.200 -0.084 0.000 1.043 296 S HN 0.991 nan 8.310 nan 0.000 0.530 297 H N 1.149 120.203 119.070 -0.027 0.000 2.319 297 H HA -0.098 4.458 4.556 0.000 0.000 0.299 297 H C 1.066 176.408 175.328 0.024 0.000 1.092 297 H CA 2.638 58.699 56.048 0.022 0.000 1.302 297 H CB -0.235 29.547 29.762 0.035 0.000 1.373 297 H HN 0.719 nan 8.280 nan 0.000 0.497 298 D N 0.062 120.503 120.400 0.067 0.000 2.117 298 D HA -0.121 4.519 4.640 0.000 0.000 0.198 298 D C 1.762 178.042 176.300 -0.033 0.000 0.982 298 D CA 1.203 55.221 54.000 0.029 0.000 0.828 298 D CB -0.339 40.506 40.800 0.075 0.000 0.967 298 D HN 0.481 nan 8.370 nan 0.000 0.464 299 D N -0.078 120.299 120.400 -0.037 0.000 2.117 299 D HA -0.087 4.553 4.640 0.000 0.000 0.197 299 D C 1.960 178.225 176.300 -0.058 0.000 0.987 299 D CA 1.084 55.058 54.000 -0.043 0.000 0.829 299 D CB -0.391 40.381 40.800 -0.046 0.000 0.961 299 D HN 0.152 nan 8.370 nan 0.000 0.460 300 T N 0.599 115.093 114.554 -0.100 0.000 2.737 300 T HA -0.178 4.172 4.350 0.000 0.000 0.265 300 T C 1.887 176.558 174.700 -0.049 0.000 1.038 300 T CA 1.212 63.227 62.100 -0.141 0.000 1.144 300 T CB -0.151 68.554 68.868 -0.271 0.000 0.866 300 T HN 0.011 nan 8.240 nan 0.000 0.434 301 Q N 1.545 121.294 119.800 -0.084 0.000 2.124 301 Q HA -0.054 4.286 4.340 0.000 0.000 0.202 301 Q C 2.159 178.222 176.000 0.106 0.000 0.977 301 Q CA 1.650 57.472 55.803 0.031 0.000 0.850 301 Q CB -0.267 28.385 28.738 -0.144 0.000 0.901 301 Q HN 0.525 nan 8.270 nan 0.000 0.429 302 K N -0.320 120.107 120.400 0.045 0.000 2.057 302 K HA -0.130 4.190 4.320 0.000 0.000 0.207 302 K C 1.912 178.564 176.600 0.087 0.000 1.049 302 K CA 1.548 57.869 56.287 0.056 0.000 0.931 302 K CB -0.229 32.280 32.500 0.016 0.000 0.714 302 K HN 0.325 nan 8.250 nan 0.000 0.440 303 I N 0.125 120.742 120.570 0.078 0.000 2.353 303 I HA -0.224 3.946 4.170 0.000 0.000 0.248 303 I C 2.348 178.578 176.117 0.188 0.000 1.119 303 I CA 0.956 62.318 61.300 0.103 0.000 1.417 303 I CB -0.300 37.728 38.000 0.048 0.000 1.078 303 I HN 0.228 nan 8.210 nan 0.000 0.421 304 Y N 1.782 122.131 120.300 0.082 0.000 2.200 304 Y HA -0.246 4.304 4.550 -0.000 0.000 0.290 304 Y C 2.590 178.562 175.900 0.119 0.000 1.137 304 Y CA 1.466 59.646 58.100 0.133 0.000 1.163 304 Y CB -0.121 38.490 38.460 0.251 0.000 0.988 304 Y HN 0.104 nan 8.280 nan 0.000 0.518 305 A N -0.178 122.689 122.820 0.079 0.000 1.883 305 A HA -0.292 4.028 4.320 0.000 0.000 0.217 305 A C 2.117 179.682 177.584 -0.031 0.000 1.186 305 A CA 1.900 53.925 52.037 -0.020 0.000 0.624 305 A CB -1.643 17.401 19.000 0.072 0.000 0.822 305 A HN 0.754 nan 8.150 nan 0.000 0.444 306 Y N 0.349 120.613 120.300 -0.060 0.000 2.114 306 Y HA -0.180 4.370 4.550 -0.000 0.000 0.284 306 Y C 2.054 177.905 175.900 -0.082 0.000 1.143 306 Y CA 1.991 60.058 58.100 -0.054 0.000 1.135 306 Y CB -0.202 38.243 38.460 -0.026 0.000 0.980 306 Y HN 0.223 nan 8.280 nan 0.000 0.499 307 L N -0.914 120.293 121.223 -0.026 0.000 2.265 307 L HA -0.198 4.142 4.340 0.000 0.000 0.215 307 L C 1.885 178.618 176.870 -0.228 0.000 1.117 307 L CA 1.293 56.066 54.840 -0.110 0.000 0.782 307 L CB -0.400 41.659 42.059 -0.000 0.000 0.914 307 L HN 0.115 nan 8.230 nan 0.000 0.441 308 S N -1.356 114.145 115.700 -0.332 0.000 2.556 308 S HA 0.146 4.616 4.470 0.000 0.000 0.216 308 S C 0.913 175.372 174.600 -0.236 0.000 0.970 308 S CA -0.358 57.630 58.200 -0.352 0.000 0.912 308 S CB 0.063 62.892 63.200 -0.617 0.000 0.790 308 S HN 0.258 nan 8.310 nan 0.000 0.504 309 R N 0.000 120.361 120.500 -0.232 0.000 2.786 309 R HA 0.000 4.340 4.340 0.000 0.000 0.208 309 R CA 0.000 55.987 56.100 -0.188 0.000 0.921 309 R CB 0.000 30.151 30.300 -0.248 0.000 0.687 309 R HN 0.000 nan 8.270 nan 0.000 0.535