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 2c39_1_G DATA FIRST_RESID 1 DATA SEQUENCE MSSTPSNQNI IPIIKKESIV SLFEKGIRQD GRKLTDYRPL SITLDYAKKA DATA SEQUENCE DGSALVKLGT TMVLAGTKLE IDKPYEDTPN QGNLIVNVEL LPXXXXXXXX DATA SEQUENCE XXXDENAIEL ARVVDRSLRD SKALDLTKLV IEPGKSVWTV WLDVYVLDYG DATA SEQUENCE GNVLDACTLA SVAALYNTKV YKVEQXXXXI SVNKNEVVGK LPLNYPVVTI DATA SEQUENCE SVAKVDKYLV VDPDLDEESI MDAKISFSYT PDLKIVGIQK SGKGSMSLQD DATA SEQUENCE IDQAENTARS TAVKLLEELK KHLGI 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 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 S N 3.135 118.833 115.700 -0.003 0.000 2.452 2 S HA 0.852 5.322 4.470 0.000 0.000 0.284 2 S C -0.567 174.030 174.600 -0.004 0.000 1.171 2 S CA 0.011 58.209 58.200 -0.003 0.000 1.064 2 S CB 0.613 63.811 63.200 -0.003 0.000 0.967 2 S HN 0.737 nan 8.310 nan 0.000 0.484 3 S N 3.358 119.055 115.700 -0.005 0.000 2.568 3 S HA 0.534 5.004 4.470 0.000 0.000 0.293 3 S C -0.430 174.165 174.600 -0.007 0.000 1.089 3 S CA -0.944 57.252 58.200 -0.006 0.000 0.945 3 S CB 0.961 64.158 63.200 -0.006 0.000 1.077 3 S HN 0.648 nan 8.310 nan 0.000 0.485 4 T N 4.204 118.754 114.554 -0.007 0.000 2.822 4 T HA 0.174 4.524 4.350 0.000 0.000 0.288 4 T C -2.100 172.593 174.700 -0.011 0.000 0.991 4 T CA -0.310 61.785 62.100 -0.008 0.000 1.176 4 T CB -0.817 68.047 68.868 -0.007 0.000 0.951 4 T HN 0.546 nan 8.240 nan 0.000 0.526 5 P HA 0.126 nan 4.420 nan 0.000 0.267 5 P C 0.659 177.947 177.300 -0.021 0.000 1.209 5 P CA -0.276 62.812 63.100 -0.020 0.000 0.763 5 P CB 0.801 32.484 31.700 -0.027 0.000 0.816 6 S N 0.340 116.029 115.700 -0.020 0.000 2.562 6 S HA -0.063 4.407 4.470 0.000 0.000 0.221 6 S C 1.183 175.770 174.600 -0.023 0.000 0.975 6 S CA 0.166 58.355 58.200 -0.018 0.000 0.918 6 S CB -1.358 61.833 63.200 -0.015 0.000 0.772 6 S HN 0.649 nan 8.310 nan 0.000 0.531 7 N N 1.399 120.082 118.700 -0.029 0.000 2.383 7 N HA 0.428 5.168 4.740 0.000 0.000 0.295 7 N C 0.907 176.393 175.510 -0.040 0.000 1.281 7 N CA 0.634 53.662 53.050 -0.038 0.000 1.048 7 N CB -1.077 37.380 38.487 -0.051 0.000 1.455 7 N HN 0.856 nan 8.380 nan 0.000 0.488 8 Q N 0.948 120.729 119.800 -0.033 0.000 1.143 8 Q HA 0.049 4.389 4.340 0.000 0.000 0.739 8 Q C 1.172 177.151 176.000 -0.035 0.000 0.893 8 Q CA 1.145 56.931 55.803 -0.029 0.000 0.896 8 Q CB -0.597 28.128 28.738 -0.022 0.000 1.022 8 Q HN 1.062 nan 8.270 nan 0.000 0.286 9 N N -1.005 117.677 118.700 -0.030 0.000 2.727 9 N HA -0.180 4.560 4.740 0.000 0.000 0.249 9 N C 0.164 175.661 175.510 -0.023 0.000 1.048 9 N CA 0.293 53.326 53.050 -0.028 0.000 0.714 9 N CB -2.210 36.256 38.487 -0.035 0.000 0.959 9 N HN 1.311 nan 8.380 nan 0.000 0.544 10 I N 0.679 121.238 120.570 -0.019 0.000 3.017 10 I HA 0.136 4.306 4.170 0.000 0.000 0.310 10 I C 0.946 177.054 176.117 -0.014 0.000 1.220 10 I CA 0.862 62.153 61.300 -0.015 0.000 1.450 10 I CB 0.029 38.022 38.000 -0.013 0.000 1.317 10 I HN 0.362 nan 8.210 nan 0.000 0.570 11 I N 6.981 127.543 120.570 -0.013 0.000 2.410 11 I HA 0.637 4.807 4.170 0.000 0.000 0.286 11 I C -2.126 173.981 176.117 -0.016 0.000 1.009 11 I CA -2.055 59.236 61.300 -0.014 0.000 1.111 11 I CB 1.671 39.663 38.000 -0.014 0.000 1.262 11 I HN 0.708 nan 8.210 nan 0.000 0.443 12 P HA 0.102 nan 4.420 nan 0.000 0.267 12 P C 0.835 178.123 177.300 -0.019 0.000 1.195 12 P CA 0.024 63.114 63.100 -0.016 0.000 0.773 12 P CB 0.613 32.303 31.700 -0.016 0.000 0.837 13 I N 0.603 121.163 120.570 -0.016 0.000 2.361 13 I HA -0.229 3.941 4.170 0.000 0.000 0.251 13 I C 1.740 177.843 176.117 -0.023 0.000 1.133 13 I CA 1.248 62.537 61.300 -0.017 0.000 1.413 13 I CB -0.559 37.434 38.000 -0.012 0.000 1.073 13 I HN 0.290 nan 8.210 nan 0.000 0.424 14 I N 0.945 121.501 120.570 -0.022 0.000 2.252 14 I HA -0.248 3.922 4.170 0.000 0.000 0.245 14 I C 2.531 178.627 176.117 -0.036 0.000 1.102 14 I CA 1.546 62.830 61.300 -0.026 0.000 1.385 14 I CB -0.562 37.426 38.000 -0.020 0.000 1.064 14 I HN 0.103 nan 8.210 nan 0.000 0.414 15 K N 1.135 121.513 120.400 -0.037 0.000 2.148 15 K HA -0.188 4.133 4.320 0.000 0.000 0.204 15 K C 2.231 178.789 176.600 -0.070 0.000 1.050 15 K CA 1.210 57.468 56.287 -0.048 0.000 0.942 15 K CB -0.006 32.471 32.500 -0.038 0.000 0.724 15 K HN 0.142 nan 8.250 nan 0.000 0.446 16 K N 0.931 121.293 120.400 -0.063 0.000 2.057 16 K HA -0.172 4.148 4.320 0.000 0.000 0.207 16 K C 1.553 178.089 176.600 -0.107 0.000 1.049 16 K CA 1.800 58.038 56.287 -0.082 0.000 0.931 16 K CB 0.042 32.513 32.500 -0.049 0.000 0.714 16 K HN 0.260 nan 8.250 nan 0.000 0.440 17 E N 0.057 120.212 120.200 -0.073 0.000 2.265 17 E HA -0.121 4.229 4.350 0.000 0.000 0.196 17 E C 1.899 178.443 176.600 -0.093 0.000 0.996 17 E CA 1.176 57.536 56.400 -0.067 0.000 0.832 17 E CB 0.110 29.788 29.700 -0.037 0.000 0.756 17 E HN 0.275 nan 8.360 nan 0.000 0.491 18 S N 0.993 116.632 115.700 -0.101 0.000 2.357 18 S HA -0.092 4.378 4.470 0.000 0.000 0.221 18 S C 2.093 176.590 174.600 -0.172 0.000 1.031 18 S CA 0.759 58.896 58.200 -0.106 0.000 0.982 18 S CB -0.158 62.992 63.200 -0.083 0.000 0.853 18 S HN 0.186 nan 8.310 nan 0.000 0.458 19 I N 1.393 121.814 120.570 -0.249 0.000 2.252 19 I HA -0.104 4.066 4.170 0.000 0.000 0.245 19 I C 2.204 177.863 176.117 -0.763 0.000 1.102 19 I CA 0.777 61.805 61.300 -0.453 0.000 1.385 19 I CB -0.509 37.216 38.000 -0.457 0.000 1.064 19 I HN 0.118 nan 8.210 nan 0.000 0.414 20 V N 0.125 119.709 119.914 -0.550 0.000 2.407 20 V HA -0.249 3.871 4.120 0.000 0.000 0.248 20 V C 2.527 178.490 176.094 -0.218 0.000 1.055 20 V CA 2.039 64.094 62.300 -0.407 0.000 1.049 20 V CB -0.494 31.267 31.823 -0.103 0.000 0.662 20 V HN 0.371 nan 8.190 nan 0.000 0.455 21 S N -0.083 115.527 115.700 -0.151 0.000 2.399 21 S HA -0.098 4.372 4.470 0.000 0.000 0.231 21 S C 1.841 176.395 174.600 -0.077 0.000 1.022 21 S CA 1.351 59.506 58.200 -0.075 0.000 0.983 21 S CB -0.282 62.885 63.200 -0.055 0.000 0.803 21 S HN 0.472 nan 8.310 nan 0.000 0.480 22 L N -0.181 120.975 121.223 -0.112 0.000 2.109 22 L HA -0.007 4.333 4.340 0.000 0.000 0.207 22 L C 2.068 178.967 176.870 0.047 0.000 1.086 22 L CA 0.824 55.644 54.840 -0.034 0.000 0.760 22 L CB -0.472 41.573 42.059 -0.023 0.000 0.910 22 L HN 0.237 nan 8.230 nan 0.000 0.437 23 F N 0.659 120.426 119.950 -0.305 0.000 2.161 23 F HA -0.239 4.288 4.527 0.000 0.000 0.300 23 F C 2.603 177.962 175.800 -0.735 0.000 1.089 23 F CA 1.362 59.019 58.000 -0.572 0.000 1.282 23 F CB -0.866 37.622 39.000 -0.853 0.000 1.010 23 F HN 0.253 nan 8.300 nan 0.000 0.485 24 E N 0.331 120.318 120.200 -0.355 0.000 2.265 24 E HA -0.181 4.169 4.350 0.000 0.000 0.196 24 E C 1.134 177.725 176.600 -0.014 0.000 0.996 24 E CA 0.876 57.221 56.400 -0.090 0.000 0.832 24 E CB 0.093 29.838 29.700 0.075 0.000 0.756 24 E HN 0.155 nan 8.360 nan 0.000 0.491 25 K N -0.630 119.750 120.400 -0.034 0.000 2.397 25 K HA 0.144 4.464 4.320 0.000 0.000 0.202 25 K C 0.806 177.396 176.600 -0.017 0.000 1.022 25 K CA 0.564 56.846 56.287 -0.008 0.000 1.141 25 K CB 0.875 33.373 32.500 -0.002 0.000 0.857 25 K HN 0.227 nan 8.250 nan 0.000 0.514 26 G N 2.177 110.948 108.800 -0.049 0.000 2.203 26 G HA2 -0.292 3.668 3.960 0.000 0.000 0.263 26 G HA3 -0.292 3.668 3.960 0.000 0.000 0.263 26 G C 0.050 174.921 174.900 -0.049 0.000 1.012 26 G CA 0.623 45.686 45.100 -0.062 0.000 0.749 26 G HN 0.444 nan 8.290 nan 0.000 0.512 27 I N -1.020 119.543 120.570 -0.012 0.000 2.892 27 I HA 0.767 4.937 4.170 0.000 0.000 0.306 27 I C 0.284 176.453 176.117 0.088 0.000 1.078 27 I CA -1.593 59.715 61.300 0.014 0.000 1.032 27 I CB 1.258 39.266 38.000 0.013 0.000 1.229 27 I HN 0.118 nan 8.210 nan 0.000 0.435 28 R N 3.469 124.018 120.500 0.083 0.000 2.943 28 R HA 0.408 4.748 4.340 0.000 0.000 0.246 28 R C 0.368 176.720 176.300 0.087 0.000 1.201 28 R CA -0.718 55.480 56.100 0.163 0.000 1.056 28 R CB 0.961 31.346 30.300 0.141 0.000 1.243 28 R HN 0.605 nan 8.270 nan 0.000 0.498 29 Q N 0.879 120.727 119.800 0.079 0.000 2.061 29 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 29 Q C 1.328 177.344 176.000 0.027 0.000 0.984 29 Q CA 2.415 58.237 55.803 0.033 0.000 0.846 29 Q CB -0.166 28.584 28.738 0.020 0.000 0.902 29 Q HN 0.642 nan 8.270 nan 0.000 0.421 30 D N -1.488 118.931 120.400 0.032 0.000 2.117 30 D HA -0.092 4.548 4.640 0.000 0.000 0.197 30 D C 1.310 177.621 176.300 0.019 0.000 0.987 30 D CA 1.655 55.669 54.000 0.023 0.000 0.829 30 D CB -0.296 40.517 40.800 0.023 0.000 0.961 30 D HN 0.378 nan 8.370 nan 0.000 0.460 31 G N -0.497 108.316 108.800 0.021 0.000 2.738 31 G HA2 -0.176 3.784 3.960 0.000 0.000 0.195 31 G HA3 -0.176 3.784 3.960 0.000 0.000 0.195 31 G C 0.223 175.129 174.900 0.009 0.000 1.001 31 G CA -0.118 44.991 45.100 0.015 0.000 0.759 31 G HN 0.612 nan 8.290 nan 0.000 0.494 32 R N 1.225 121.729 120.500 0.007 0.000 2.615 32 R HA 0.634 4.974 4.340 0.000 0.000 0.270 32 R C -0.041 176.246 176.300 -0.023 0.000 1.081 32 R CA -0.276 55.821 56.100 -0.005 0.000 1.154 32 R CB 0.945 31.242 30.300 -0.006 0.000 1.063 32 R HN 0.129 nan 8.270 nan 0.000 0.519 33 K N 0.930 121.311 120.400 -0.031 0.000 2.180 33 K HA 0.054 4.374 4.320 0.000 0.000 0.251 33 K C 1.361 177.905 176.600 -0.094 0.000 1.014 33 K CA -0.304 55.952 56.287 -0.052 0.000 0.913 33 K CB 0.469 32.947 32.500 -0.037 0.000 1.008 33 K HN 0.504 nan 8.250 nan 0.000 0.490 34 L N 0.875 122.017 121.223 -0.136 0.000 2.261 34 L HA -0.194 4.146 4.340 0.000 0.000 0.216 34 L C 1.932 178.711 176.870 -0.152 0.000 1.114 34 L CA 1.536 56.249 54.840 -0.213 0.000 0.777 34 L CB -0.722 41.200 42.059 -0.228 0.000 0.910 34 L HN 0.836 nan 8.230 nan 0.000 0.440 35 T N -6.045 108.456 114.554 -0.090 0.000 3.054 35 T HA 0.138 4.488 4.350 0.000 0.000 0.255 35 T C 0.377 175.062 174.700 -0.024 0.000 1.035 35 T CA -0.566 61.502 62.100 -0.055 0.000 0.941 35 T CB -0.014 68.836 68.868 -0.030 0.000 1.026 35 T HN -0.050 nan 8.240 nan 0.000 0.533 36 D N 1.371 121.750 120.400 -0.034 0.000 2.302 36 D HA 0.328 4.968 4.640 0.000 0.000 0.248 36 D C -0.574 175.726 176.300 -0.000 0.000 1.094 36 D CA -0.338 53.670 54.000 0.014 0.000 0.897 36 D CB 0.655 41.460 40.800 0.008 0.000 1.200 36 D HN 0.248 nan 8.370 nan 0.000 0.429 37 Y N 0.901 121.196 120.300 -0.009 0.000 2.300 37 Y HA 0.164 4.715 4.550 0.000 0.000 0.328 37 Y C 1.518 177.418 175.900 0.001 0.000 1.270 37 Y CA 0.030 58.130 58.100 -0.001 0.000 1.352 37 Y CB 0.795 39.256 38.460 0.003 0.000 1.286 37 Y HN 0.089 nan 8.280 nan 0.000 0.536 38 R N 2.229 122.819 120.500 0.150 0.000 2.707 38 R HA 0.204 4.544 4.340 0.000 0.000 0.270 38 R C -2.369 174.007 176.300 0.126 0.000 1.083 38 R CA -1.567 54.593 56.100 0.101 0.000 1.182 38 R CB -0.224 30.112 30.300 0.059 0.000 1.084 38 R HN 0.393 nan 8.270 nan 0.000 0.528 39 P HA -0.059 nan 4.420 nan 0.000 0.265 39 P C -1.208 176.127 177.300 0.059 0.000 1.193 39 P CA 0.149 63.288 63.100 0.065 0.000 0.765 39 P CB 0.421 32.148 31.700 0.044 0.000 0.823 40 L N 3.080 124.338 121.223 0.058 0.000 2.325 40 L HA 0.497 4.837 4.340 0.000 0.000 0.281 40 L C -0.597 176.258 176.870 -0.025 0.000 1.004 40 L CA 0.062 54.909 54.840 0.011 0.000 0.823 40 L CB 1.479 43.540 42.059 0.004 0.000 1.236 40 L HN 0.149 nan 8.230 nan 0.000 0.415 41 S N 5.822 121.463 115.700 -0.099 0.000 2.472 41 S HA 0.752 5.222 4.470 0.000 0.000 0.303 41 S C -0.571 173.853 174.600 -0.292 0.000 1.099 41 S CA -0.385 57.735 58.200 -0.134 0.000 1.077 41 S CB 1.069 64.236 63.200 -0.055 0.000 1.031 41 S HN 0.524 nan 8.310 nan 0.000 0.487 42 I N 2.482 122.803 120.570 -0.415 0.000 2.478 42 I HA 0.306 4.476 4.170 0.000 0.000 0.287 42 I C -0.600 175.463 176.117 -0.091 0.000 1.042 42 I CA -0.402 60.715 61.300 -0.305 0.000 1.067 42 I CB 2.326 40.064 38.000 -0.438 0.000 1.233 42 I HN 0.423 nan 8.210 nan 0.000 0.431 43 T N 6.905 121.424 114.554 -0.059 0.000 2.788 43 T HA 0.537 4.887 4.350 0.000 0.000 0.296 43 T C -0.020 174.713 174.700 0.054 0.000 1.009 43 T CA -0.432 61.679 62.100 0.019 0.000 0.949 43 T CB 0.716 69.595 68.868 0.019 0.000 0.946 43 T HN 0.255 nan 8.240 nan 0.000 0.453 44 L N 2.391 123.658 121.223 0.074 0.000 2.421 44 L HA 0.357 4.697 4.340 0.000 0.000 0.263 44 L C 1.117 178.048 176.870 0.103 0.000 1.122 44 L CA -0.361 54.527 54.840 0.079 0.000 0.804 44 L CB 0.360 42.459 42.059 0.066 0.000 1.150 44 L HN 0.725 nan 8.230 nan 0.000 0.457 45 D N 0.032 120.487 120.400 0.093 0.000 2.800 45 D HA -0.274 4.366 4.640 0.000 0.000 0.232 45 D C 0.547 176.902 176.300 0.092 0.000 1.137 45 D CA 0.770 54.816 54.000 0.075 0.000 0.718 45 D CB -0.333 40.496 40.800 0.049 0.000 1.084 45 D HN 0.621 nan 8.370 nan 0.000 0.432 46 Y N 0.290 120.594 120.300 0.007 0.000 2.206 46 Y HA 0.201 4.751 4.550 0.000 0.000 0.292 46 Y C 1.423 177.322 175.900 -0.002 0.000 1.123 46 Y CA 1.734 59.836 58.100 0.003 0.000 1.142 46 Y CB 0.061 38.522 38.460 0.002 0.000 1.006 46 Y HN 0.179 nan 8.280 nan 0.000 0.518 47 A N 1.519 124.368 122.820 0.049 0.000 2.343 47 A HA 0.240 4.560 4.320 0.000 0.000 0.305 47 A C 0.976 178.538 177.584 -0.036 0.000 1.308 47 A CA -0.590 51.427 52.037 -0.032 0.000 0.949 47 A CB 0.196 19.211 19.000 0.025 0.000 1.148 47 A HN 0.314 nan 8.150 nan 0.000 0.545 48 K N 2.120 122.475 120.400 -0.075 0.000 2.155 48 K HA -0.064 4.256 4.320 0.000 0.000 0.203 48 K C 1.109 177.700 176.600 -0.014 0.000 1.052 48 K CA 1.358 57.618 56.287 -0.044 0.000 0.948 48 K CB 0.020 32.484 32.500 -0.061 0.000 0.728 48 K HN 0.681 nan 8.250 nan 0.000 0.448 49 K N 0.599 120.987 120.400 -0.021 0.000 2.426 49 K HA 0.126 4.446 4.320 0.000 0.000 0.193 49 K C 0.471 177.080 176.600 0.014 0.000 1.028 49 K CA -0.112 56.171 56.287 -0.007 0.000 1.047 49 K CB 0.370 32.855 32.500 -0.025 0.000 0.821 49 K HN 0.061 nan 8.250 nan 0.000 0.513 50 A N 1.158 123.988 122.820 0.017 0.000 2.386 50 A HA 0.022 4.342 4.320 0.000 0.000 0.248 50 A C 0.306 177.929 177.584 0.064 0.000 1.082 50 A CA -0.273 51.786 52.037 0.037 0.000 0.789 50 A CB 0.291 19.311 19.000 0.032 0.000 1.025 50 A HN 0.123 nan 8.150 nan 0.000 0.490 51 D N 0.571 121.018 120.400 0.079 0.000 2.183 51 D HA 0.129 4.769 4.640 0.000 0.000 0.203 51 D C 0.864 177.168 176.300 0.008 0.000 0.969 51 D CA 1.966 56.013 54.000 0.079 0.000 0.842 51 D CB 0.054 40.892 40.800 0.064 0.000 0.957 51 D HN 0.721 nan 8.370 nan 0.000 0.484 52 G N -0.607 108.200 108.800 0.012 0.000 2.766 52 G HA2 0.498 4.458 3.960 0.000 0.000 0.297 52 G HA3 0.498 4.458 3.960 0.000 0.000 0.297 52 G C -1.048 173.874 174.900 0.037 0.000 1.431 52 G CA -0.385 44.722 45.100 0.011 0.000 1.042 52 G HN 0.089 nan 8.290 nan 0.000 0.542 53 S N -0.410 115.321 115.700 0.052 0.000 2.618 53 S HA 0.953 5.423 4.470 0.000 0.000 0.277 53 S C -0.607 174.041 174.600 0.080 0.000 1.138 53 S CA -0.391 57.852 58.200 0.071 0.000 0.844 53 S CB 2.185 65.436 63.200 0.086 0.000 1.127 53 S HN 2.332 nan 8.310 nan 0.000 0.474 54 A N 0.669 123.534 122.820 0.075 0.000 2.513 54 A HA 0.670 4.990 4.320 0.000 0.000 0.296 54 A C -1.686 175.903 177.584 0.009 0.000 1.052 54 A CA -0.567 51.499 52.037 0.048 0.000 0.714 54 A CB 1.348 20.366 19.000 0.030 0.000 1.279 54 A HN 1.297 nan 8.150 nan 0.000 0.397 55 L N 3.342 124.533 121.223 -0.053 0.000 2.280 55 L HA 0.720 5.060 4.340 0.000 0.000 0.287 55 L C -1.061 175.719 176.870 -0.151 0.000 1.023 55 L CA -0.280 54.460 54.840 -0.167 0.000 0.819 55 L CB 1.358 43.139 42.059 -0.463 0.000 1.212 55 L HN 0.441 nan 8.230 nan 0.000 0.420 56 V N 5.604 125.448 119.914 -0.117 0.000 2.398 56 V HA 0.459 4.579 4.120 0.000 0.000 0.286 56 V C -0.146 175.887 176.094 -0.102 0.000 1.026 56 V CA -0.707 61.524 62.300 -0.115 0.000 0.868 56 V CB 1.582 33.353 31.823 -0.086 0.000 0.982 56 V HN 0.661 nan 8.190 nan 0.000 0.443 57 K N 4.832 125.171 120.400 -0.102 0.000 2.389 57 K HA 0.523 4.843 4.320 0.000 0.000 0.261 57 K C -1.173 175.402 176.600 -0.043 0.000 1.014 57 K CA -0.647 55.600 56.287 -0.067 0.000 0.920 57 K CB 1.641 34.105 32.500 -0.061 0.000 1.149 57 K HN 0.413 nan 8.250 nan 0.000 0.444 58 L N 3.502 124.714 121.223 -0.020 0.000 2.301 58 L HA 0.411 4.751 4.340 0.000 0.000 0.278 58 L C 0.583 177.467 176.870 0.023 0.000 1.022 58 L CA 0.771 55.625 54.840 0.022 0.000 0.854 58 L CB 0.394 42.486 42.059 0.054 0.000 1.226 58 L HN 0.879 nan 8.230 nan 0.000 0.429 59 G N 3.552 112.368 108.800 0.027 0.000 2.591 59 G HA2 -0.432 3.528 3.960 0.000 0.000 0.298 59 G HA3 -0.432 3.528 3.960 0.000 0.000 0.298 59 G C 0.712 175.618 174.900 0.010 0.000 1.195 59 G CA 0.729 45.841 45.100 0.021 0.000 0.989 59 G HN 1.073 nan 8.290 nan 0.000 0.551 60 T N -1.630 112.931 114.554 0.012 0.000 3.065 60 T HA 0.367 4.718 4.350 0.000 0.000 0.252 60 T C 1.161 175.864 174.700 0.005 0.000 1.099 60 T CA 1.475 63.582 62.100 0.012 0.000 1.063 60 T CB -0.124 68.758 68.868 0.024 0.000 0.948 60 T HN 0.856 nan 8.240 nan 0.000 0.506 61 T N 3.688 118.236 114.554 -0.010 0.000 2.888 61 T HA 0.422 4.772 4.350 0.000 0.000 0.301 61 T C -0.206 174.470 174.700 -0.040 0.000 1.001 61 T CA 0.146 62.222 62.100 -0.040 0.000 1.147 61 T CB 0.290 69.113 68.868 -0.075 0.000 0.931 61 T HN 0.301 nan 8.240 nan 0.000 0.541 62 M N 3.499 123.074 119.600 -0.041 0.000 2.197 62 M HA 0.443 4.923 4.480 0.000 0.000 0.301 62 M C -1.184 175.095 176.300 -0.035 0.000 0.987 62 M CA -0.859 54.416 55.300 -0.043 0.000 0.921 62 M CB 2.170 34.747 32.600 -0.037 0.000 1.569 62 M HN 0.279 nan 8.290 nan 0.000 0.431 63 V N 4.215 124.106 119.914 -0.038 0.000 2.540 63 V HA 0.526 4.646 4.120 0.000 0.000 0.302 63 V C -0.974 175.118 176.094 -0.004 0.000 1.035 63 V CA -0.811 61.484 62.300 -0.009 0.000 0.873 63 V CB 2.332 34.147 31.823 -0.013 0.000 0.992 63 V HN 0.694 nan 8.190 nan 0.000 0.428 64 L N 4.730 125.982 121.223 0.049 0.000 2.305 64 L HA 0.922 5.262 4.340 0.000 0.000 0.284 64 L C 0.012 176.945 176.870 0.105 0.000 1.013 64 L CA -0.107 54.765 54.840 0.054 0.000 0.819 64 L CB 1.140 43.236 42.059 0.061 0.000 1.227 64 L HN 0.787 nan 8.230 nan 0.000 0.417 65 A N 3.382 126.251 122.820 0.082 0.000 2.365 65 A HA 0.944 5.264 4.320 0.000 0.000 0.318 65 A C -0.291 177.343 177.584 0.084 0.000 1.091 65 A CA 0.001 52.098 52.037 0.100 0.000 0.763 65 A CB 1.430 20.481 19.000 0.084 0.000 1.248 65 A HN 0.930 nan 8.150 nan 0.000 0.442 66 G N 0.319 109.171 108.800 0.088 0.000 2.682 66 G HA2 0.630 4.590 3.960 0.000 0.000 0.300 66 G HA3 0.630 4.590 3.960 0.000 0.000 0.300 66 G C -0.496 174.455 174.900 0.085 0.000 1.391 66 G CA 0.060 45.202 45.100 0.069 0.000 0.990 66 G HN 1.199 nan 8.290 nan 0.000 0.501 67 T N -1.387 113.211 114.554 0.073 0.000 2.895 67 T HA 0.771 5.121 4.350 0.000 0.000 0.283 67 T C -0.560 174.199 174.700 0.100 0.000 1.014 67 T CA -0.860 61.293 62.100 0.089 0.000 1.037 67 T CB 2.336 71.229 68.868 0.040 0.000 1.006 67 T HN 0.407 nan 8.240 nan 0.000 0.468 68 K N 1.811 122.311 120.400 0.166 0.000 2.578 68 K HA 0.611 4.931 4.320 0.000 0.000 0.250 68 K C -1.643 175.128 176.600 0.284 0.000 0.955 68 K CA -0.659 55.736 56.287 0.181 0.000 0.825 68 K CB 1.143 33.724 32.500 0.135 0.000 1.151 68 K HN 0.486 nan 8.250 nan 0.000 0.432 69 L N 2.701 124.052 121.223 0.213 0.000 2.325 69 L HA 0.531 4.871 4.340 0.000 0.000 0.279 69 L C -0.198 176.925 176.870 0.421 0.000 1.054 69 L CA 0.180 55.161 54.840 0.235 0.000 0.804 69 L CB 1.339 43.354 42.059 -0.073 0.000 1.200 69 L HN 0.657 nan 8.230 nan 0.000 0.436 70 E N 2.473 122.999 120.200 0.544 0.000 2.408 70 E HA 0.505 4.855 4.350 0.000 0.000 0.275 70 E C -1.332 175.499 176.600 0.386 0.000 0.935 70 E CA -0.751 55.935 56.400 0.476 0.000 0.775 70 E CB 2.691 32.673 29.700 0.470 0.000 1.277 70 E HN 0.334 nan 8.360 nan 0.000 0.455 71 I N 2.070 122.721 120.570 0.136 0.000 2.330 71 I HA 0.279 4.450 4.170 0.000 0.000 0.289 71 I C -0.586 175.502 176.117 -0.048 0.000 1.001 71 I CA -0.244 60.991 61.300 -0.109 0.000 1.193 71 I CB 0.877 38.696 38.000 -0.302 0.000 1.345 71 I HN 0.234 nan 8.210 nan 0.000 0.461 72 D N 4.847 125.201 120.400 -0.077 0.000 2.490 72 D HA 0.370 5.010 4.640 0.000 0.000 0.232 72 D C -0.065 176.157 176.300 -0.131 0.000 1.053 72 D CA -0.523 53.435 54.000 -0.070 0.000 0.914 72 D CB 1.845 42.602 40.800 -0.072 0.000 1.431 72 D HN 0.375 nan 8.370 nan 0.000 0.483 73 K N 1.537 121.875 120.400 -0.102 0.000 2.368 73 K HA 0.361 4.681 4.320 0.000 0.000 0.282 73 K C -2.279 174.205 176.600 -0.194 0.000 1.035 73 K CA -1.117 55.105 56.287 -0.108 0.000 0.973 73 K CB -0.637 31.836 32.500 -0.045 0.000 0.957 73 K HN 0.266 nan 8.250 nan 0.000 0.474 74 P HA 0.082 nan 4.420 nan 0.000 0.272 74 P C -0.882 176.326 177.300 -0.154 0.000 1.223 74 P CA -0.268 62.676 63.100 -0.259 0.000 0.784 74 P CB 0.178 31.792 31.700 -0.144 0.000 0.923 75 Y N -0.362 119.927 120.300 -0.018 0.000 2.402 75 Y HA 0.173 4.723 4.550 0.000 0.000 0.333 75 Y C 2.321 178.215 175.900 -0.011 0.000 1.076 75 Y CA 0.344 58.436 58.100 -0.013 0.000 1.299 75 Y CB -1.003 37.447 38.460 -0.016 0.000 1.197 75 Y HN 0.553 nan 8.280 nan 0.000 0.517 76 E N 1.992 122.290 120.200 0.162 0.000 2.236 76 E HA -0.322 4.028 4.350 0.000 0.000 0.205 76 E C 1.711 178.348 176.600 0.062 0.000 1.028 76 E CA 2.153 58.601 56.400 0.080 0.000 0.827 76 E CB -1.298 28.438 29.700 0.059 0.000 0.735 76 E HN 0.874 nan 8.360 nan 0.000 0.470 77 D N 0.072 120.518 120.400 0.076 0.000 2.103 77 D HA -0.016 4.624 4.640 0.000 0.000 0.199 77 D C 1.902 178.232 176.300 0.050 0.000 0.978 77 D CA 1.798 55.829 54.000 0.052 0.000 0.829 77 D CB -0.520 40.305 40.800 0.043 0.000 0.981 77 D HN 0.769 nan 8.370 nan 0.000 0.464 78 T N -1.831 112.766 114.554 0.071 0.000 3.254 78 T HA 0.516 4.866 4.350 0.000 0.000 0.385 78 T C -2.389 172.323 174.700 0.020 0.000 1.528 78 T CA -1.219 60.908 62.100 0.045 0.000 1.212 78 T CB 1.498 70.400 68.868 0.056 0.000 1.145 78 T HN 0.014 nan 8.240 nan 0.000 0.631 79 P HA 0.108 nan 4.420 nan 0.000 0.227 79 P C 0.813 178.099 177.300 -0.023 0.000 1.161 79 P CA 0.401 63.496 63.100 -0.008 0.000 0.788 79 P CB 0.185 31.883 31.700 -0.003 0.000 0.822 80 N N -0.122 118.568 118.700 -0.016 0.000 2.321 80 N HA 0.136 4.876 4.740 0.000 0.000 0.242 80 N C -0.265 175.232 175.510 -0.021 0.000 1.141 80 N CA 0.156 53.194 53.050 -0.020 0.000 0.864 80 N CB 0.172 38.652 38.487 -0.012 0.000 1.100 80 N HN 0.246 nan 8.380 nan 0.000 0.510 81 Q N -0.999 118.782 119.800 -0.030 0.000 2.359 81 Q HA 0.521 4.861 4.340 0.000 0.000 0.274 81 Q C 0.044 176.010 176.000 -0.056 0.000 1.074 81 Q CA -0.936 54.849 55.803 -0.031 0.000 0.810 81 Q CB 2.331 31.058 28.738 -0.018 0.000 1.342 81 Q HN 0.209 nan 8.270 nan 0.000 0.427 82 G N 1.427 110.204 108.800 -0.038 0.000 2.621 82 G HA2 0.245 4.205 3.960 0.000 0.000 0.271 82 G HA3 0.245 4.205 3.960 0.000 0.000 0.271 82 G C -0.332 174.522 174.900 -0.078 0.000 1.236 82 G CA -0.324 44.749 45.100 -0.045 0.000 0.958 82 G HN 0.519 nan 8.290 nan 0.000 0.512 83 N N -0.888 117.747 118.700 -0.108 0.000 2.314 83 N HA 0.451 5.191 4.740 0.000 0.000 0.304 83 N C -1.395 174.029 175.510 -0.143 0.000 1.073 83 N CA -0.484 52.486 53.050 -0.134 0.000 0.822 83 N CB 2.487 40.841 38.487 -0.222 0.000 1.280 83 N HN 0.331 nan 8.380 nan 0.000 0.489 84 L N 2.154 123.306 121.223 -0.119 0.000 2.349 84 L HA 0.615 4.956 4.340 0.000 0.000 0.278 84 L C -1.309 175.477 176.870 -0.140 0.000 0.996 84 L CA -0.365 54.399 54.840 -0.127 0.000 0.825 84 L CB 0.922 42.940 42.059 -0.068 0.000 1.243 84 L HN 0.486 nan 8.230 nan 0.000 0.412 85 I N 6.178 126.625 120.570 -0.205 0.000 2.420 85 I HA 0.355 4.525 4.170 0.000 0.000 0.282 85 I C -0.632 175.495 176.117 0.016 0.000 1.019 85 I CA -0.724 60.486 61.300 -0.149 0.000 1.130 85 I CB 1.720 39.485 38.000 -0.392 0.000 1.262 85 I HN 0.279 nan 8.210 nan 0.000 0.454 86 V N 5.511 125.449 119.914 0.040 0.000 2.607 86 V HA 0.355 4.475 4.120 0.000 0.000 0.289 86 V C -0.163 175.994 176.094 0.105 0.000 1.053 86 V CA -0.426 61.920 62.300 0.077 0.000 0.996 86 V CB 1.659 33.511 31.823 0.048 0.000 0.995 86 V HN 0.759 nan 8.190 nan 0.000 0.476 87 N N 2.631 121.407 118.700 0.125 0.000 2.478 87 N HA 0.544 5.284 4.740 0.000 0.000 0.291 87 N C -1.504 174.053 175.510 0.078 0.000 1.090 87 N CA -0.343 52.777 53.050 0.116 0.000 0.911 87 N CB 1.969 40.562 38.487 0.176 0.000 1.546 87 N HN 0.372 nan 8.380 nan 0.000 0.500 88 V N 2.294 122.219 119.914 0.020 0.000 2.513 88 V HA 0.535 4.655 4.120 0.000 0.000 0.299 88 V C -0.355 175.658 176.094 -0.134 0.000 1.035 88 V CA -0.556 61.722 62.300 -0.037 0.000 0.889 88 V CB 1.725 33.538 31.823 -0.017 0.000 0.988 88 V HN 0.620 nan 8.190 nan 0.000 0.440 89 E N 4.013 124.034 120.200 -0.298 0.000 2.241 89 E HA 0.479 4.829 4.350 0.000 0.000 0.263 89 E C -1.488 174.935 176.600 -0.295 0.000 0.882 89 E CA -0.557 55.599 56.400 -0.406 0.000 0.769 89 E CB 2.299 31.509 29.700 -0.816 0.000 1.185 89 E HN 0.519 nan 8.360 nan 0.000 0.415 90 L N 4.208 125.355 121.223 -0.127 0.000 2.312 90 L HA 0.370 4.710 4.340 0.000 0.000 0.281 90 L C 1.087 177.948 176.870 -0.016 0.000 1.070 90 L CA -0.219 54.611 54.840 -0.017 0.000 0.805 90 L CB 0.817 42.918 42.059 0.069 0.000 1.174 90 L HN 0.535 nan 8.230 nan 0.000 0.434 91 L N 0.715 121.957 121.223 0.032 0.000 2.653 91 L HA 0.245 4.585 4.340 0.000 0.000 0.230 91 L C -0.999 175.902 176.870 0.050 0.000 1.055 91 L CA -0.374 54.491 54.840 0.042 0.000 0.880 91 L CB -0.842 41.262 42.059 0.075 0.000 1.195 91 L HN 0.568 nan 8.230 nan 0.000 0.492 105 E N -1.644 118.559 120.200 0.004 0.000 1.555 105 E HA -0.010 4.340 4.350 0.000 0.000 0.232 105 E C 0.384 176.991 176.600 0.010 0.000 1.063 105 E CA 0.121 56.524 56.400 0.005 0.000 1.393 105 E CB -0.675 29.027 29.700 0.003 0.000 4.318 105 E HN 0.214 nan 8.360 nan 0.000 0.821 106 N N 1.286 119.997 118.700 0.017 0.000 2.300 106 N HA 0.012 4.752 4.740 0.000 0.000 0.179 106 N C 1.701 177.229 175.510 0.030 0.000 1.016 106 N CA 1.141 54.210 53.050 0.031 0.000 0.876 106 N CB 0.065 38.585 38.487 0.056 0.000 0.979 106 N HN 0.231 nan 8.380 nan 0.000 0.432 107 A N 2.109 124.941 122.820 0.021 0.000 1.865 107 A HA -0.097 4.223 4.320 0.000 0.000 0.217 107 A C 2.307 179.895 177.584 0.006 0.000 1.191 107 A CA 0.992 53.033 52.037 0.006 0.000 0.623 107 A CB -0.813 18.180 19.000 -0.012 0.000 0.826 107 A HN 0.144 nan 8.150 nan 0.000 0.444 108 I N -0.546 120.029 120.570 0.007 0.000 2.151 108 I HA -0.296 3.874 4.170 0.000 0.000 0.243 108 I C 2.675 178.798 176.117 0.009 0.000 1.080 108 I CA 1.939 63.245 61.300 0.010 0.000 1.339 108 I CB -0.370 37.636 38.000 0.009 0.000 1.039 108 I HN 0.533 nan 8.210 nan 0.000 0.409 109 E N 1.183 121.388 120.200 0.008 0.000 2.077 109 E HA -0.226 4.124 4.350 0.000 0.000 0.193 109 E C 2.378 178.981 176.600 0.005 0.000 0.989 109 E CA 1.219 57.622 56.400 0.005 0.000 0.800 109 E CB -0.021 29.682 29.700 0.005 0.000 0.746 109 E HN 0.466 nan 8.360 nan 0.000 0.452 110 L N 0.373 121.602 121.223 0.009 0.000 2.046 110 L HA -0.173 4.167 4.340 0.000 0.000 0.208 110 L C 2.653 179.528 176.870 0.009 0.000 1.077 110 L CA 1.206 56.050 54.840 0.007 0.000 0.747 110 L CB -0.375 41.687 42.059 0.005 0.000 0.896 110 L HN 0.164 nan 8.230 nan 0.000 0.432 111 A N 0.047 122.874 122.820 0.012 0.000 1.877 111 A HA -0.226 4.094 4.320 0.000 0.000 0.216 111 A C 2.354 179.949 177.584 0.017 0.000 1.186 111 A CA 1.668 53.718 52.037 0.020 0.000 0.620 111 A CB -0.486 18.530 19.000 0.026 0.000 0.822 111 A HN 0.340 nan 8.150 nan 0.000 0.443 112 R N -0.800 119.707 120.500 0.011 0.000 2.075 112 R HA -0.060 4.281 4.340 0.000 0.000 0.232 112 R C 2.038 178.340 176.300 0.002 0.000 1.126 112 R CA 1.383 57.486 56.100 0.006 0.000 0.963 112 R CB -0.623 29.679 30.300 0.002 0.000 0.858 112 R HN 0.383 nan 8.270 nan 0.000 0.435 113 V N 0.690 120.604 119.914 -0.001 0.000 2.343 113 V HA -0.208 3.912 4.120 0.000 0.000 0.247 113 V C 2.350 178.445 176.094 0.002 0.000 1.051 113 V CA 1.542 63.838 62.300 -0.007 0.000 1.036 113 V CB -0.256 31.558 31.823 -0.014 0.000 0.654 113 V HN 0.121 nan 8.190 nan 0.000 0.451 114 V N 0.274 120.194 119.914 0.010 0.000 2.270 114 V HA -0.275 3.845 4.120 0.000 0.000 0.245 114 V C 2.440 178.547 176.094 0.022 0.000 1.043 114 V CA 2.326 64.638 62.300 0.020 0.000 1.014 114 V CB -0.701 31.138 31.823 0.026 0.000 0.645 114 V HN 0.683 nan 8.190 nan 0.000 0.447 115 D N 0.213 120.624 120.400 0.019 0.000 2.127 115 D HA -0.278 4.362 4.640 0.000 0.000 0.190 115 D C 2.346 178.653 176.300 0.013 0.000 1.000 115 D CA 2.017 56.026 54.000 0.015 0.000 0.839 115 D CB -0.124 40.683 40.800 0.012 0.000 0.955 115 D HN 0.297 nan 8.370 nan 0.000 0.446 116 R N -0.159 120.346 120.500 0.008 0.000 2.103 116 R HA -0.152 4.188 4.340 0.000 0.000 0.242 116 R C 2.607 178.915 176.300 0.013 0.000 1.142 116 R CA 1.922 58.026 56.100 0.006 0.000 0.960 116 R CB -0.255 30.043 30.300 -0.002 0.000 0.858 116 R HN 0.298 nan 8.270 nan 0.000 0.439 117 S N -0.302 115.408 115.700 0.016 0.000 2.470 117 S HA 0.020 4.490 4.470 0.000 0.000 0.225 117 S C 1.905 176.536 174.600 0.052 0.000 1.006 117 S CA 0.354 58.570 58.200 0.027 0.000 0.934 117 S CB -0.020 63.192 63.200 0.019 0.000 0.778 117 S HN 0.239 nan 8.310 nan 0.000 0.517 118 L N 0.389 121.639 121.223 0.045 0.000 2.240 118 L HA 0.212 4.552 4.340 0.000 0.000 0.211 118 L C 3.053 179.946 176.870 0.037 0.000 1.106 118 L CA 0.855 55.726 54.840 0.051 0.000 0.793 118 L CB -0.251 41.829 42.059 0.035 0.000 0.927 118 L HN 0.321 nan 8.230 nan 0.000 0.446 119 R N -0.010 120.506 120.500 0.026 0.000 2.075 119 R HA -0.087 4.253 4.340 0.000 0.000 0.220 119 R C 1.691 178.008 176.300 0.027 0.000 1.118 119 R CA 1.155 57.264 56.100 0.016 0.000 0.986 119 R CB 0.119 30.424 30.300 0.008 0.000 0.884 119 R HN 0.215 nan 8.270 nan 0.000 0.439 120 D N 0.232 120.652 120.400 0.032 0.000 2.219 120 D HA -0.112 4.528 4.640 0.000 0.000 0.205 120 D C 1.830 178.168 176.300 0.064 0.000 0.970 120 D CA 1.543 55.565 54.000 0.037 0.000 0.851 120 D CB -0.066 40.749 40.800 0.025 0.000 0.943 120 D HN 0.295 nan 8.370 nan 0.000 0.488 121 S N 0.473 116.229 115.700 0.093 0.000 2.453 121 S HA -0.102 4.368 4.470 0.000 0.000 0.231 121 S C 0.865 175.596 174.600 0.218 0.000 1.005 121 S CA 0.190 58.495 58.200 0.176 0.000 0.949 121 S CB -0.304 63.036 63.200 0.233 0.000 0.774 121 S HN 0.220 nan 8.310 nan 0.000 0.510 122 K N 0.425 120.884 120.400 0.099 0.000 3.096 122 K HA -0.212 4.108 4.320 0.000 0.000 0.266 122 K C 1.015 177.550 176.600 -0.108 0.000 1.043 122 K CA 0.410 56.704 56.287 0.011 0.000 0.758 122 K CB -2.320 30.187 32.500 0.012 0.000 1.260 122 K HN 0.547 nan 8.250 nan 0.000 0.481 123 A N 0.370 123.168 122.820 -0.036 0.000 1.930 123 A HA -0.035 4.285 4.320 0.000 0.000 0.217 123 A C 0.978 178.438 177.584 -0.208 0.000 1.175 123 A CA 0.980 52.920 52.037 -0.161 0.000 0.627 123 A CB 0.101 19.174 19.000 0.121 0.000 0.815 123 A HN 0.343 nan 8.150 nan 0.000 0.443 124 L N 0.465 121.614 121.223 -0.123 0.000 2.282 124 L HA 0.442 4.782 4.340 0.000 0.000 0.288 124 L C -0.972 175.830 176.870 -0.114 0.000 1.033 124 L CA -0.673 54.085 54.840 -0.136 0.000 0.807 124 L CB 1.352 43.349 42.059 -0.104 0.000 1.209 124 L HN 0.136 nan 8.230 nan 0.000 0.423 125 D N 4.652 124.978 120.400 -0.124 0.000 2.380 125 D HA 0.146 4.786 4.640 0.000 0.000 0.230 125 D C 0.986 177.248 176.300 -0.063 0.000 1.154 125 D CA 0.003 53.950 54.000 -0.088 0.000 0.859 125 D CB 0.842 41.586 40.800 -0.093 0.000 1.045 125 D HN 0.658 nan 8.370 nan 0.000 0.495 126 L N 2.662 123.858 121.223 -0.045 0.000 2.291 126 L HA -0.099 4.241 4.340 0.000 0.000 0.214 126 L C 2.398 179.256 176.870 -0.019 0.000 1.120 126 L CA 1.173 55.994 54.840 -0.032 0.000 0.799 126 L CB -0.398 41.644 42.059 -0.028 0.000 0.925 126 L HN 0.465 nan 8.230 nan 0.000 0.446 127 T N -3.681 110.861 114.554 -0.020 0.000 3.085 127 T HA -0.084 4.266 4.350 0.000 0.000 0.263 127 T C 1.600 176.295 174.700 -0.007 0.000 1.127 127 T CA 0.548 62.640 62.100 -0.014 0.000 1.103 127 T CB -0.073 68.787 68.868 -0.014 0.000 0.921 127 T HN 0.277 nan 8.240 nan 0.000 0.510 128 K N 0.410 120.805 120.400 -0.009 0.000 2.393 128 K HA 0.322 4.642 4.320 0.000 0.000 0.193 128 K C 1.078 177.705 176.600 0.044 0.000 1.026 128 K CA 0.080 56.369 56.287 0.003 0.000 1.064 128 K CB 0.082 32.570 32.500 -0.020 0.000 0.833 128 K HN 0.380 nan 8.250 nan 0.000 0.521 129 L N 1.843 123.101 121.223 0.060 0.000 2.715 129 L HA 0.098 4.438 4.340 0.000 0.000 0.238 129 L C -0.202 176.754 176.870 0.143 0.000 1.212 129 L CA -0.249 54.693 54.840 0.170 0.000 1.017 129 L CB 0.140 42.283 42.059 0.139 0.000 1.269 129 L HN -0.160 nan 8.230 nan 0.000 0.452 130 V N 0.195 120.144 119.914 0.058 0.000 2.481 130 V HA 0.213 4.333 4.120 0.000 0.000 0.286 130 V C 1.043 177.119 176.094 -0.031 0.000 1.042 130 V CA -0.180 62.112 62.300 -0.012 0.000 0.928 130 V CB 2.170 33.980 31.823 -0.021 0.000 0.986 130 V HN 0.188 nan 8.190 nan 0.000 0.462 131 I N 2.516 123.017 120.570 -0.115 0.000 2.834 131 I HA 0.259 4.429 4.170 0.000 0.000 0.239 131 I C 1.261 177.324 176.117 -0.089 0.000 1.073 131 I CA 0.912 62.134 61.300 -0.130 0.000 1.459 131 I CB 0.102 37.942 38.000 -0.268 0.000 1.288 131 I HN 0.711 nan 8.210 nan 0.000 0.455 132 E N 2.463 122.603 120.200 -0.099 0.000 2.331 132 E HA 0.431 4.781 4.350 0.000 0.000 0.243 132 E C -2.597 173.966 176.600 -0.063 0.000 0.925 132 E CA -2.130 54.229 56.400 -0.068 0.000 0.760 132 E CB 0.043 29.703 29.700 -0.066 0.000 1.254 132 E HN 0.020 nan 8.360 nan 0.000 0.419 133 P HA 0.073 nan 4.420 nan 0.000 0.261 133 P C 1.364 178.640 177.300 -0.041 0.000 1.165 133 P CA 2.212 65.286 63.100 -0.042 0.000 0.759 133 P CB 0.907 32.590 31.700 -0.029 0.000 0.772 134 G N 1.302 110.076 108.800 -0.044 0.000 2.328 134 G HA2 -0.415 3.545 3.960 0.000 0.000 0.256 134 G HA3 -0.415 3.545 3.960 0.000 0.000 0.256 134 G C 1.233 176.106 174.900 -0.045 0.000 1.014 134 G CA 1.076 46.154 45.100 -0.038 0.000 0.620 134 G HN 0.825 nan 8.290 nan 0.000 0.530 135 K N -0.428 119.939 120.400 -0.056 0.000 2.108 135 K HA 0.713 5.033 4.320 0.000 0.000 0.204 135 K C 1.408 177.956 176.600 -0.086 0.000 1.036 135 K CA 2.185 58.436 56.287 -0.061 0.000 0.965 135 K CB -0.228 32.237 32.500 -0.057 0.000 0.804 135 K HN 2.122 nan 8.250 nan 0.000 0.454 136 S N -0.591 115.041 115.700 -0.113 0.000 2.566 136 S HA 0.598 5.068 4.470 0.000 0.000 0.273 136 S C -0.584 173.896 174.600 -0.200 0.000 1.157 136 S CA -0.119 57.985 58.200 -0.159 0.000 0.938 136 S CB 0.947 64.040 63.200 -0.178 0.000 1.087 136 S HN 1.118 nan 8.310 nan 0.000 0.474 137 V N -0.869 118.914 119.914 -0.219 0.000 3.102 137 V HA 0.786 4.906 4.120 0.000 0.000 0.312 137 V C -1.012 174.956 176.094 -0.210 0.000 1.135 137 V CA -1.508 60.669 62.300 -0.205 0.000 1.022 137 V CB 0.796 32.538 31.823 -0.133 0.000 1.056 137 V HN 0.997 nan 8.190 nan 0.000 0.436 138 W N 0.404 121.661 121.300 -0.072 0.000 2.238 138 W HA 0.589 5.249 4.660 0.000 0.000 0.321 138 W C 0.306 176.759 176.519 -0.109 0.000 1.293 138 W CA 0.044 57.352 57.345 -0.061 0.000 1.204 138 W CB 1.287 30.718 29.460 -0.049 0.000 1.167 138 W HN 0.619 nan 8.180 nan 0.000 0.553 139 T N 2.966 117.641 114.554 0.202 0.000 2.770 139 T HA 0.309 4.659 4.350 0.000 0.000 0.283 139 T C -0.570 174.095 174.700 -0.057 0.000 0.988 139 T CA -0.659 61.407 62.100 -0.056 0.000 0.957 139 T CB 0.884 69.648 68.868 -0.173 0.000 0.930 139 T HN 0.047 nan 8.240 nan 0.000 0.443 140 V N 4.465 124.293 119.914 -0.144 0.000 2.353 140 V HA 0.250 4.371 4.120 0.000 0.000 0.264 140 V C -0.634 175.379 176.094 -0.136 0.000 1.049 140 V CA -0.876 61.374 62.300 -0.083 0.000 0.896 140 V CB 0.031 31.809 31.823 -0.075 0.000 1.025 140 V HN 0.833 nan 8.190 nan 0.000 0.475 141 W N 5.870 127.200 121.300 0.051 0.000 2.387 141 W HA 0.541 5.201 4.660 0.000 0.000 0.310 141 W C -0.221 176.326 176.519 0.047 0.000 1.181 141 W CA -0.517 56.862 57.345 0.058 0.000 1.333 141 W CB 0.929 30.429 29.460 0.067 0.000 1.286 141 W HN 0.359 nan 8.180 nan 0.000 0.455 142 L N 5.577 126.941 121.223 0.235 0.000 2.287 142 L HA 0.463 4.803 4.340 0.000 0.000 0.287 142 L C -0.718 176.275 176.870 0.204 0.000 1.022 142 L CA -0.225 54.717 54.840 0.170 0.000 0.814 142 L CB 0.546 42.663 42.059 0.098 0.000 1.217 142 L HN 0.302 nan 8.230 nan 0.000 0.420 143 D N 5.007 125.529 120.400 0.203 0.000 2.492 143 D HA 0.373 5.013 4.640 0.000 0.000 0.248 143 D C -1.031 175.432 176.300 0.271 0.000 1.101 143 D CA -0.194 53.957 54.000 0.251 0.000 0.840 143 D CB 2.629 43.597 40.800 0.279 0.000 1.209 143 D HN 0.242 nan 8.370 nan 0.000 0.524 144 V N 3.106 123.175 119.914 0.257 0.000 2.384 144 V HA 0.256 4.376 4.120 0.000 0.000 0.287 144 V C -0.995 175.236 176.094 0.228 0.000 1.020 144 V CA -0.645 61.782 62.300 0.211 0.000 0.850 144 V CB 1.017 32.900 31.823 0.100 0.000 0.987 144 V HN 0.413 nan 8.190 nan 0.000 0.436 145 Y N 3.296 123.614 120.300 0.030 0.000 2.345 145 Y HA 0.481 5.031 4.550 0.000 0.000 0.331 145 Y C 0.126 176.035 175.900 0.015 0.000 0.959 145 Y CA -0.832 57.286 58.100 0.029 0.000 1.204 145 Y CB 1.995 40.477 38.460 0.037 0.000 1.135 145 Y HN 0.404 nan 8.280 nan 0.000 0.477 146 V N 6.447 126.381 119.914 0.033 0.000 2.405 146 V HA 0.066 4.186 4.120 0.000 0.000 0.264 146 V C 0.858 176.988 176.094 0.060 0.000 1.048 146 V CA 0.222 62.532 62.300 0.018 0.000 0.966 146 V CB 0.429 32.233 31.823 -0.032 0.000 1.015 146 V HN 0.821 nan 8.190 nan 0.000 0.477 147 L N 2.157 123.419 121.223 0.064 0.000 2.357 147 L HA 0.396 4.736 4.340 0.000 0.000 0.211 147 L C 0.401 177.311 176.870 0.066 0.000 1.075 147 L CA 0.568 55.454 54.840 0.077 0.000 0.830 147 L CB 0.241 42.340 42.059 0.067 0.000 0.996 147 L HN 0.518 nan 8.230 nan 0.000 0.467 148 D N -0.797 119.631 120.400 0.047 0.000 2.542 148 D HA 0.169 4.809 4.640 0.000 0.000 0.252 148 D C -1.416 174.922 176.300 0.064 0.000 1.222 148 D CA -0.492 53.544 54.000 0.059 0.000 0.895 148 D CB 1.150 41.968 40.800 0.031 0.000 1.207 148 D HN -0.059 nan 8.370 nan 0.000 0.558 149 Y N 2.251 122.557 120.300 0.009 0.000 2.636 149 Y HA 0.401 4.951 4.550 0.000 0.000 0.341 149 Y C 1.346 177.251 175.900 0.008 0.000 1.169 149 Y CA -0.164 57.941 58.100 0.008 0.000 1.498 149 Y CB 0.721 39.183 38.460 0.004 0.000 1.362 149 Y HN 0.551 nan 8.280 nan 0.000 0.494 150 G N 2.640 111.481 108.800 0.068 0.000 3.337 150 G HA2 0.417 4.377 3.960 0.000 0.000 0.246 150 G HA3 0.417 4.377 3.960 0.000 0.000 0.246 150 G C 0.391 175.334 174.900 0.071 0.000 1.131 150 G CA 0.162 45.311 45.100 0.082 0.000 0.773 150 G HN 1.031 nan 8.290 nan 0.000 0.544 151 G N 0.316 109.155 108.800 0.065 0.000 2.719 151 G HA2 0.139 4.099 3.960 0.000 0.000 0.686 151 G HA3 0.139 4.099 3.960 0.000 0.000 0.686 151 G C 0.023 174.893 174.900 -0.050 0.000 1.201 151 G CA 0.055 45.194 45.100 0.065 0.000 0.768 151 G HN 1.271 nan 8.290 nan 0.000 0.629 152 N N -0.913 117.767 118.700 -0.033 0.000 2.738 152 N HA -0.181 4.559 4.740 0.000 0.000 0.249 152 N C 1.411 176.866 175.510 -0.092 0.000 1.047 152 N CA 1.729 54.752 53.050 -0.045 0.000 0.707 152 N CB -0.987 37.478 38.487 -0.037 0.000 0.937 152 N HN 1.415 nan 8.380 nan 0.000 0.545 153 V N -0.028 119.766 119.914 -0.200 0.000 2.407 153 V HA -0.220 3.900 4.120 0.000 0.000 0.248 153 V C 2.323 178.349 176.094 -0.114 0.000 1.055 153 V CA 1.794 63.936 62.300 -0.262 0.000 1.049 153 V CB -0.453 31.065 31.823 -0.509 0.000 0.662 153 V HN 0.575 nan 8.190 nan 0.000 0.455 154 L N 0.520 121.706 121.223 -0.061 0.000 2.012 154 L HA -0.213 4.127 4.340 0.000 0.000 0.210 154 L C 2.026 178.906 176.870 0.017 0.000 1.073 154 L CA 2.230 57.062 54.840 -0.014 0.000 0.748 154 L CB -0.871 41.188 42.059 -0.000 0.000 0.891 154 L HN 0.318 nan 8.230 nan 0.000 0.431 155 D N -0.247 120.180 120.400 0.046 0.000 2.144 155 D HA -0.103 4.537 4.640 0.000 0.000 0.200 155 D C 2.216 178.558 176.300 0.070 0.000 0.978 155 D CA 1.455 55.517 54.000 0.104 0.000 0.833 155 D CB -0.268 40.665 40.800 0.222 0.000 0.961 155 D HN 0.505 nan 8.370 nan 0.000 0.470 156 A N 0.105 122.947 122.820 0.036 0.000 1.930 156 A HA -0.158 4.162 4.320 0.000 0.000 0.217 156 A C 2.461 180.042 177.584 -0.005 0.000 1.175 156 A CA 1.050 53.090 52.037 0.005 0.000 0.627 156 A CB -0.883 18.102 19.000 -0.026 0.000 0.815 156 A HN 0.329 nan 8.150 nan 0.000 0.443 157 C N -1.250 118.046 119.300 -0.006 0.000 2.436 157 C HA -0.082 4.379 4.460 0.000 0.000 0.277 157 C C 3.052 178.055 174.990 0.022 0.000 1.241 157 C CA 1.610 60.631 59.018 0.004 0.000 1.721 157 C CB -1.409 26.330 27.740 -0.001 0.000 2.043 157 C HN 0.639 nan 8.230 nan 0.000 0.472 158 T N 1.596 116.167 114.554 0.027 0.000 2.699 158 T HA -0.171 4.179 4.350 0.000 0.000 0.268 158 T C 1.654 176.376 174.700 0.037 0.000 1.036 158 T CA 1.435 63.559 62.100 0.039 0.000 1.147 158 T CB -0.342 68.555 68.868 0.048 0.000 0.862 158 T HN 0.461 nan 8.240 nan 0.000 0.446 159 L N 0.561 121.796 121.223 0.019 0.000 2.005 159 L HA -0.071 4.269 4.340 0.000 0.000 0.207 159 L C 3.084 179.957 176.870 0.005 0.000 1.072 159 L CA 1.313 56.153 54.840 -0.000 0.000 0.744 159 L CB -0.737 41.303 42.059 -0.032 0.000 0.895 159 L HN 0.229 nan 8.230 nan 0.000 0.433 160 A N -0.499 122.323 122.820 0.004 0.000 1.883 160 A HA -0.227 4.093 4.320 0.000 0.000 0.217 160 A C 2.500 180.108 177.584 0.041 0.000 1.186 160 A CA 2.258 54.302 52.037 0.013 0.000 0.624 160 A CB -0.754 18.254 19.000 0.013 0.000 0.822 160 A HN 0.394 nan 8.150 nan 0.000 0.444 161 S N -0.472 115.257 115.700 0.049 0.000 2.354 161 S HA -0.172 4.298 4.470 0.000 0.000 0.219 161 S C 1.937 176.582 174.600 0.077 0.000 1.035 161 S CA 1.568 59.805 58.200 0.061 0.000 1.037 161 S CB -0.763 62.471 63.200 0.057 0.000 0.956 161 S HN 0.343 nan 8.310 nan 0.000 0.428 162 V N 2.181 122.150 119.914 0.092 0.000 2.278 162 V HA -0.304 3.816 4.120 0.000 0.000 0.251 162 V C 2.641 178.858 176.094 0.205 0.000 1.062 162 V CA 1.971 64.365 62.300 0.156 0.000 1.038 162 V CB -1.281 30.630 31.823 0.147 0.000 0.646 162 V HN 0.575 nan 8.190 nan 0.000 0.447 163 A N -0.349 122.542 122.820 0.118 0.000 1.902 163 A HA -0.121 4.199 4.320 0.000 0.000 0.217 163 A C 2.403 180.057 177.584 0.117 0.000 1.181 163 A CA 2.173 54.273 52.037 0.105 0.000 0.623 163 A CB -0.781 18.239 19.000 0.034 0.000 0.818 163 A HN 0.618 nan 8.150 nan 0.000 0.443 164 A N -0.459 122.413 122.820 0.086 0.000 1.930 164 A HA 0.021 4.341 4.320 0.000 0.000 0.217 164 A C 2.144 179.758 177.584 0.050 0.000 1.175 164 A CA 1.387 53.465 52.037 0.067 0.000 0.627 164 A CB -0.521 18.516 19.000 0.062 0.000 0.815 164 A HN 0.471 nan 8.150 nan 0.000 0.443 165 L N -2.497 118.756 121.223 0.050 0.000 2.093 165 L HA -0.156 4.184 4.340 0.000 0.000 0.208 165 L C 2.406 179.229 176.870 -0.080 0.000 1.085 165 L CA 1.208 56.029 54.840 -0.032 0.000 0.755 165 L CB -0.492 41.533 42.059 -0.058 0.000 0.904 165 L HN 0.456 nan 8.230 nan 0.000 0.435 166 Y N -0.594 119.691 120.300 -0.024 0.000 2.439 166 Y HA -0.139 4.411 4.550 0.000 0.000 0.292 166 Y C 2.428 178.309 175.900 -0.032 0.000 1.130 166 Y CA 1.142 59.226 58.100 -0.027 0.000 1.254 166 Y CB -0.118 38.337 38.460 -0.008 0.000 1.000 166 Y HN 0.259 nan 8.280 nan 0.000 0.554 167 N N -0.531 118.230 118.700 0.101 0.000 2.373 167 N HA -0.045 4.695 4.740 0.000 0.000 0.181 167 N C -0.190 175.310 175.510 -0.017 0.000 1.082 167 N CA 0.190 53.269 53.050 0.049 0.000 0.885 167 N CB 0.235 38.756 38.487 0.056 0.000 0.977 167 N HN 0.069 nan 8.380 nan 0.000 0.462 168 T N 1.635 116.154 114.554 -0.058 0.000 2.888 168 T HA 0.079 4.429 4.350 0.000 0.000 0.301 168 T C -0.081 174.503 174.700 -0.193 0.000 1.001 168 T CA 0.428 62.455 62.100 -0.122 0.000 1.147 168 T CB 1.050 69.829 68.868 -0.148 0.000 0.931 168 T HN 0.016 nan 8.240 nan 0.000 0.541 169 K N 2.543 122.785 120.400 -0.263 0.000 2.235 169 K HA 0.526 4.846 4.320 0.000 0.000 0.266 169 K C -0.708 175.474 176.600 -0.698 0.000 0.980 169 K CA -0.505 55.536 56.287 -0.411 0.000 0.849 169 K CB 1.333 33.597 32.500 -0.394 0.000 1.098 169 K HN 0.337 nan 8.250 nan 0.000 0.445 170 V N 4.132 123.674 119.914 -0.621 0.000 2.539 170 V HA 0.390 4.510 4.120 0.000 0.000 0.292 170 V C -0.392 175.351 176.094 -0.585 0.000 1.045 170 V CA -0.784 61.112 62.300 -0.673 0.000 0.945 170 V CB 0.506 32.019 31.823 -0.518 0.000 0.993 170 V HN 0.579 nan 8.190 nan 0.000 0.464 171 Y N 0.927 121.179 120.300 -0.080 0.000 2.568 171 Y HA 0.637 5.187 4.550 0.000 0.000 0.327 171 Y C 0.802 176.802 175.900 0.168 0.000 1.163 171 Y CA -0.884 57.254 58.100 0.063 0.000 1.219 171 Y CB 0.845 39.359 38.460 0.090 0.000 1.308 171 Y HN 0.615 nan 8.280 nan 0.000 0.503 172 K N 0.455 121.047 120.400 0.319 0.000 2.350 172 K HA 0.499 4.819 4.320 0.000 0.000 0.279 172 K C -0.883 175.846 176.600 0.214 0.000 1.027 172 K CA -0.436 55.980 56.287 0.215 0.000 0.969 172 K CB -0.196 32.389 32.500 0.142 0.000 0.954 172 K HN 0.502 nan 8.250 nan 0.000 0.474 173 V N 2.035 122.047 119.914 0.163 0.000 2.333 173 V HA 0.495 4.615 4.120 0.000 0.000 0.274 173 V C 0.739 176.855 176.094 0.036 0.000 1.028 173 V CA -0.658 61.694 62.300 0.086 0.000 0.851 173 V CB 0.575 32.411 31.823 0.022 0.000 1.000 173 V HN 0.972 nan 8.190 nan 0.000 0.456 174 E N 3.345 123.559 120.200 0.023 0.000 2.104 174 E HA 0.518 4.868 4.350 0.000 0.000 0.278 174 E C 0.365 176.958 176.600 -0.011 0.000 1.127 174 E CA 0.352 56.757 56.400 0.010 0.000 0.897 174 E CB 0.415 30.121 29.700 0.010 0.000 1.043 174 E HN 1.005 nan 8.360 nan 0.000 0.410 181 S N -0.119 115.558 115.700 -0.039 0.000 2.556 181 S HA 0.831 5.301 4.470 0.000 0.000 0.271 181 S C -0.747 173.855 174.600 0.003 0.000 1.135 181 S CA -0.087 58.102 58.200 -0.019 0.000 0.858 181 S CB 1.528 64.722 63.200 -0.009 0.000 1.114 181 S HN 1.586 nan 8.310 nan 0.000 0.468 182 V N 2.856 122.788 119.914 0.030 0.000 2.439 182 V HA 0.485 4.605 4.120 0.000 0.000 0.282 182 V C 0.321 176.444 176.094 0.048 0.000 1.039 182 V CA -0.971 61.383 62.300 0.090 0.000 0.913 182 V CB 1.344 33.269 31.823 0.170 0.000 0.983 182 V HN 0.889 nan 8.190 nan 0.000 0.460 183 N N 3.926 122.664 118.700 0.063 0.000 2.589 183 N HA 0.227 4.967 4.740 0.000 0.000 0.232 183 N C 0.516 175.999 175.510 -0.046 0.000 1.015 183 N CA -0.507 52.550 53.050 0.012 0.000 0.931 183 N CB 0.674 39.182 38.487 0.035 0.000 1.150 183 N HN 0.620 nan 8.380 nan 0.000 0.512 184 K N 1.687 121.962 120.400 -0.208 0.000 2.551 184 K HA -0.020 4.300 4.320 0.000 0.000 0.192 184 K C 0.291 176.578 176.600 -0.522 0.000 1.027 184 K CA 0.334 56.238 56.287 -0.638 0.000 1.059 184 K CB 0.057 32.183 32.500 -0.623 0.000 0.831 184 K HN 0.609 nan 8.250 nan 0.000 0.508 185 N N -0.839 117.766 118.700 -0.158 0.000 2.177 185 N HA -0.007 4.733 4.740 0.000 0.000 0.218 185 N C -0.313 175.240 175.510 0.071 0.000 1.182 185 N CA -0.039 52.993 53.050 -0.029 0.000 0.882 185 N CB 0.292 38.760 38.487 -0.031 0.000 1.052 185 N HN 0.018 nan 8.380 nan 0.000 0.519 186 E N 0.434 120.708 120.200 0.124 0.000 2.145 186 E HA 0.570 4.920 4.350 0.000 0.000 0.270 186 E C -1.041 175.709 176.600 0.251 0.000 0.906 186 E CA -0.918 55.571 56.400 0.148 0.000 0.761 186 E CB 1.394 31.156 29.700 0.104 0.000 1.116 186 E HN 0.157 nan 8.360 nan 0.000 0.408 187 V N 4.055 124.071 119.914 0.170 0.000 2.364 187 V HA 0.126 4.246 4.120 0.000 0.000 0.272 187 V C 1.339 177.442 176.094 0.015 0.000 1.036 187 V CA -0.338 62.004 62.300 0.070 0.000 0.880 187 V CB 0.994 32.818 31.823 0.001 0.000 0.991 187 V HN 0.785 nan 8.190 nan 0.000 0.460 188 V N 4.293 124.202 119.914 -0.008 0.000 2.379 188 V HA 0.315 4.435 4.120 0.000 0.000 0.243 188 V C 1.288 177.357 176.094 -0.040 0.000 1.035 188 V CA 2.036 64.336 62.300 0.000 0.000 1.035 188 V CB -0.057 31.789 31.823 0.039 0.000 0.673 188 V HN 1.031 nan 8.190 nan 0.000 0.457 189 G N -1.228 107.513 108.800 -0.099 0.000 2.474 189 G HA2 0.400 4.360 3.960 0.000 0.000 0.234 189 G HA3 0.400 4.360 3.960 0.000 0.000 0.234 189 G C -1.372 173.427 174.900 -0.168 0.000 1.204 189 G CA -0.543 44.494 45.100 -0.105 0.000 0.939 189 G HN 0.156 nan 8.290 nan 0.000 0.491 190 K N -1.157 119.150 120.400 -0.156 0.000 2.261 190 K HA 0.731 5.051 4.320 0.000 0.000 0.242 190 K C -1.019 175.450 176.600 -0.219 0.000 1.083 190 K CA -0.809 55.362 56.287 -0.192 0.000 0.880 190 K CB 1.563 33.976 32.500 -0.144 0.000 1.353 190 K HN 0.207 nan 8.250 nan 0.000 0.486 191 L N 3.140 124.212 121.223 -0.251 0.000 2.426 191 L HA 0.205 4.545 4.340 0.000 0.000 0.271 191 L C -1.979 174.751 176.870 -0.234 0.000 1.169 191 L CA -1.618 53.067 54.840 -0.259 0.000 0.836 191 L CB 0.035 41.929 42.059 -0.276 0.000 1.112 191 L HN 0.471 nan 8.230 nan 0.000 0.465 192 P HA 0.084 nan 4.420 nan 0.000 0.259 192 P C -0.842 176.331 177.300 -0.211 0.000 1.635 192 P CA 0.153 63.155 63.100 -0.163 0.000 1.199 192 P CB -0.181 31.451 31.700 -0.114 0.000 1.850 193 L N 3.410 124.471 121.223 -0.271 0.000 2.287 193 L HA 0.304 4.644 4.340 0.000 0.000 0.287 193 L C 1.569 178.283 176.870 -0.259 0.000 1.022 193 L CA -0.628 54.009 54.840 -0.340 0.000 0.814 193 L CB 1.183 42.847 42.059 -0.660 0.000 1.217 193 L HN 0.080 nan 8.230 nan 0.000 0.420 194 N N 2.254 120.738 118.700 -0.360 0.000 2.207 194 N HA -0.028 4.712 4.740 0.000 0.000 0.182 194 N C -0.752 174.561 175.510 -0.329 0.000 1.020 194 N CA 1.125 53.884 53.050 -0.485 0.000 0.858 194 N CB 0.296 38.247 38.487 -0.893 0.000 0.991 194 N HN 0.530 nan 8.380 nan 0.000 0.427 195 Y N -2.649 117.729 120.300 0.131 0.000 2.687 195 Y HA 0.491 5.041 4.550 0.000 0.000 0.338 195 Y C -2.985 173.058 175.900 0.239 0.000 1.189 195 Y CA -2.689 55.521 58.100 0.184 0.000 1.097 195 Y CB -0.028 38.490 38.460 0.097 0.000 1.342 195 Y HN -0.191 nan 8.280 nan 0.000 0.461 196 P HA 0.391 nan 4.420 nan 0.000 0.274 196 P C -0.909 176.541 177.300 0.249 0.000 1.256 196 P CA -0.231 63.044 63.100 0.292 0.000 0.795 196 P CB 1.939 33.666 31.700 0.045 0.000 1.038 197 V N 0.813 120.836 119.914 0.182 0.000 2.709 197 V HA 0.346 4.466 4.120 0.000 0.000 0.308 197 V C 0.183 176.336 176.094 0.098 0.000 1.062 197 V CA -0.773 61.611 62.300 0.141 0.000 0.901 197 V CB 2.180 34.094 31.823 0.152 0.000 1.003 197 V HN 0.486 nan 8.190 nan 0.000 0.425 198 V N 1.361 121.335 119.914 0.101 0.000 2.715 198 V HA 0.818 4.938 4.120 0.000 0.000 0.310 198 V C -0.191 175.986 176.094 0.140 0.000 1.054 198 V CA -0.335 62.018 62.300 0.089 0.000 0.928 198 V CB 1.884 33.734 31.823 0.045 0.000 1.007 198 V HN 0.787 nan 8.190 nan 0.000 0.437 199 T N 5.194 119.821 114.554 0.123 0.000 2.779 199 T HA 0.737 5.087 4.350 0.000 0.000 0.280 199 T C -0.632 174.203 174.700 0.225 0.000 0.987 199 T CA 0.031 62.222 62.100 0.152 0.000 0.966 199 T CB 1.074 69.998 68.868 0.092 0.000 0.933 199 T HN 0.585 nan 8.240 nan 0.000 0.442 200 I N 2.633 123.388 120.570 0.308 0.000 2.382 200 I HA 0.310 4.480 4.170 0.000 0.000 0.286 200 I C 0.218 176.520 176.117 0.309 0.000 1.002 200 I CA -0.085 61.444 61.300 0.381 0.000 1.135 200 I CB 1.837 40.092 38.000 0.424 0.000 1.288 200 I HN 0.491 nan 8.210 nan 0.000 0.448 201 S N 5.008 120.832 115.700 0.206 0.000 2.475 201 S HA 0.580 5.050 4.470 0.000 0.000 0.281 201 S C -0.290 174.362 174.600 0.087 0.000 1.198 201 S CA -0.564 57.704 58.200 0.114 0.000 1.063 201 S CB 1.104 64.332 63.200 0.048 0.000 0.972 201 S HN 0.291 nan 8.310 nan 0.000 0.486 202 V N 3.235 123.224 119.914 0.126 0.000 2.409 202 V HA 0.646 4.766 4.120 0.000 0.000 0.291 202 V C 0.251 176.386 176.094 0.068 0.000 1.020 202 V CA -0.766 61.592 62.300 0.098 0.000 0.848 202 V CB 1.238 33.165 31.823 0.173 0.000 0.990 202 V HN 0.956 nan 8.190 nan 0.000 0.430 203 A N 4.363 127.204 122.820 0.035 0.000 2.310 203 A HA 0.760 5.080 4.320 0.000 0.000 0.299 203 A C -0.090 177.531 177.584 0.062 0.000 1.147 203 A CA -0.614 51.451 52.037 0.047 0.000 0.818 203 A CB 0.831 19.860 19.000 0.048 0.000 1.096 203 A HN 0.801 nan 8.150 nan 0.000 0.495 204 K N 2.364 122.809 120.400 0.074 0.000 2.354 204 K HA 0.480 4.800 4.320 0.000 0.000 0.257 204 K C -1.513 175.159 176.600 0.121 0.000 1.062 204 K CA -0.096 56.243 56.287 0.086 0.000 0.971 204 K CB 0.455 32.993 32.500 0.063 0.000 1.305 204 K HN 0.308 nan 8.250 nan 0.000 0.449 205 V N 5.029 125.061 119.914 0.197 0.000 2.350 205 V HA 0.218 4.338 4.120 0.000 0.000 0.276 205 V C 0.617 176.892 176.094 0.300 0.000 1.028 205 V CA -0.193 62.269 62.300 0.269 0.000 0.860 205 V CB 0.469 32.566 31.823 0.457 0.000 0.990 205 V HN 1.082 nan 8.190 nan 0.000 0.453 206 D N 3.572 124.080 120.400 0.181 0.000 4.344 206 D HA -0.287 4.353 4.640 0.000 0.000 0.144 206 D C 1.286 177.609 176.300 0.038 0.000 0.730 206 D CA 2.406 56.485 54.000 0.132 0.000 1.156 206 D CB -0.370 40.567 40.800 0.228 0.000 0.570 206 D HN 0.804 nan 8.370 nan 0.000 0.533 207 K N -0.462 119.885 120.400 -0.089 0.000 2.506 207 K HA 0.305 4.625 4.320 0.000 0.000 0.204 207 K C -0.576 175.758 176.600 -0.443 0.000 1.045 207 K CA -0.350 55.763 56.287 -0.290 0.000 1.074 207 K CB 0.338 32.613 32.500 -0.375 0.000 0.842 207 K HN 0.355 nan 8.250 nan 0.000 0.514 208 Y N 0.841 121.189 120.300 0.080 0.000 2.509 208 Y HA 0.482 5.032 4.550 0.000 0.000 0.341 208 Y C -0.257 175.635 175.900 -0.014 0.000 1.038 208 Y CA -1.332 56.785 58.100 0.027 0.000 1.089 208 Y CB 1.639 40.118 38.460 0.032 0.000 1.241 208 Y HN -0.143 nan 8.280 nan 0.000 0.468 209 L N 2.944 124.224 121.223 0.095 0.000 2.307 209 L HA 0.695 5.035 4.340 0.000 0.000 0.284 209 L C -1.039 175.796 176.870 -0.058 0.000 1.023 209 L CA -0.926 53.931 54.840 0.027 0.000 0.810 209 L CB 1.439 43.516 42.059 0.030 0.000 1.231 209 L HN 0.339 nan 8.230 nan 0.000 0.423 210 V N 4.001 123.865 119.914 -0.083 0.000 2.483 210 V HA 0.322 4.442 4.120 0.000 0.000 0.297 210 V C -0.017 176.009 176.094 -0.112 0.000 1.027 210 V CA -0.674 61.521 62.300 -0.174 0.000 0.855 210 V CB 2.354 34.012 31.823 -0.276 0.000 0.995 210 V HN 0.399 nan 8.190 nan 0.000 0.424 211 V N 4.146 123.981 119.914 -0.133 0.000 2.583 211 V HA 0.249 4.369 4.120 0.000 0.000 0.287 211 V C 0.476 176.393 176.094 -0.296 0.000 1.051 211 V CA 0.143 62.349 62.300 -0.157 0.000 1.010 211 V CB 1.036 32.789 31.823 -0.117 0.000 0.988 211 V HN 1.162 nan 8.190 nan 0.000 0.478 212 D N 4.374 124.544 120.400 -0.383 0.000 3.205 212 D HA -0.124 4.516 4.640 0.000 0.000 0.227 212 D C -2.311 173.850 176.300 -0.232 0.000 1.171 212 D CA -0.050 53.668 54.000 -0.470 0.000 0.929 212 D CB 0.027 40.185 40.800 -1.070 0.000 0.900 212 D HN 0.398 nan 8.370 nan 0.000 0.404 213 P HA 0.149 nan 4.420 nan 0.000 0.276 213 P C 0.090 177.382 177.300 -0.014 0.000 1.230 213 P CA -0.264 62.816 63.100 -0.033 0.000 0.776 213 P CB 0.841 32.548 31.700 0.013 0.000 0.888 214 D N 2.896 123.304 120.400 0.014 0.000 2.425 214 D HA -0.013 4.627 4.640 0.000 0.000 0.274 214 D C 1.311 177.646 176.300 0.057 0.000 1.242 214 D CA -0.475 53.542 54.000 0.029 0.000 1.060 214 D CB -0.092 40.726 40.800 0.031 0.000 1.112 214 D HN 0.073 nan 8.370 nan 0.000 0.561 215 L N 0.128 121.391 121.223 0.067 0.000 2.017 215 L HA -0.150 4.190 4.340 0.000 0.000 0.208 215 L C 1.701 178.609 176.870 0.063 0.000 1.073 215 L CA 1.985 56.878 54.840 0.087 0.000 0.745 215 L CB -0.978 41.133 42.059 0.086 0.000 0.894 215 L HN 0.327 nan 8.230 nan 0.000 0.432 216 D N -0.543 119.886 120.400 0.048 0.000 2.117 216 D HA -0.180 4.460 4.640 0.000 0.000 0.197 216 D C 2.162 178.489 176.300 0.044 0.000 0.987 216 D CA 1.333 55.353 54.000 0.033 0.000 0.829 216 D CB 0.027 40.839 40.800 0.020 0.000 0.961 216 D HN 0.457 nan 8.370 nan 0.000 0.460 217 E N 0.370 120.614 120.200 0.074 0.000 2.150 217 E HA -0.125 4.225 4.350 0.000 0.000 0.193 217 E C 1.914 178.571 176.600 0.095 0.000 0.985 217 E CA 0.607 57.076 56.400 0.115 0.000 0.814 217 E CB 0.039 29.840 29.700 0.169 0.000 0.752 217 E HN 0.357 nan 8.360 nan 0.000 0.466 218 E N 0.100 120.346 120.200 0.077 0.000 2.150 218 E HA -0.123 4.227 4.350 0.000 0.000 0.193 218 E C 1.911 178.544 176.600 0.056 0.000 0.985 218 E CA 1.201 57.644 56.400 0.072 0.000 0.814 218 E CB 0.113 29.866 29.700 0.089 0.000 0.752 218 E HN 0.201 nan 8.360 nan 0.000 0.466 219 S N 0.280 116.007 115.700 0.044 0.000 2.562 219 S HA -0.017 4.453 4.470 0.000 0.000 0.221 219 S C 1.800 176.413 174.600 0.021 0.000 0.975 219 S CA 0.187 58.402 58.200 0.024 0.000 0.918 219 S CB -0.348 62.859 63.200 0.011 0.000 0.772 219 S HN 0.400 nan 8.310 nan 0.000 0.531 220 I N -1.104 119.484 120.570 0.031 0.000 4.082 220 I HA 0.404 4.574 4.170 0.000 0.000 0.337 220 I C 0.665 176.813 176.117 0.051 0.000 1.352 220 I CA -0.825 60.491 61.300 0.026 0.000 1.097 220 I CB -0.025 37.976 38.000 0.001 0.000 1.048 220 I HN 0.222 nan 8.210 nan 0.000 0.393 221 M N 0.417 120.057 119.600 0.067 0.000 2.228 221 M HA 0.318 4.798 4.480 0.000 0.000 0.326 221 M C -0.083 176.251 176.300 0.057 0.000 1.122 221 M CA 0.261 55.609 55.300 0.081 0.000 1.161 221 M CB 0.864 33.513 32.600 0.083 0.000 1.437 221 M HN -0.104 nan 8.290 nan 0.000 0.465 222 D N 1.666 122.101 120.400 0.058 0.000 2.106 222 D HA 0.267 4.907 4.640 0.000 0.000 0.203 222 D C 0.337 176.656 176.300 0.032 0.000 0.977 222 D CA 1.479 55.503 54.000 0.040 0.000 0.844 222 D CB 0.145 40.968 40.800 0.039 0.000 1.002 222 D HN 0.737 nan 8.370 nan 0.000 0.461 223 A N -0.379 122.462 122.820 0.035 0.000 2.609 223 A HA 0.562 4.882 4.320 0.000 0.000 0.291 223 A C -1.261 176.340 177.584 0.030 0.000 1.096 223 A CA -0.801 51.252 52.037 0.025 0.000 0.684 223 A CB 1.718 20.727 19.000 0.015 0.000 1.282 223 A HN 0.059 nan 8.150 nan 0.000 0.412 224 K N 0.487 120.898 120.400 0.018 0.000 2.328 224 K HA 0.861 5.181 4.320 0.000 0.000 0.246 224 K C -1.383 175.206 176.600 -0.018 0.000 0.955 224 K CA -0.581 55.716 56.287 0.016 0.000 0.817 224 K CB 2.255 34.768 32.500 0.021 0.000 1.208 224 K HN 0.719 nan 8.250 nan 0.000 0.432 225 I N 1.311 121.867 120.570 -0.025 0.000 2.498 225 I HA 0.295 4.465 4.170 0.000 0.000 0.290 225 I C -1.462 174.532 176.117 -0.204 0.000 1.032 225 I CA -0.484 60.728 61.300 -0.147 0.000 1.073 225 I CB 2.261 40.165 38.000 -0.160 0.000 1.251 225 I HN 0.813 nan 8.210 nan 0.000 0.426 226 S N 6.923 122.420 115.700 -0.338 0.000 2.478 226 S HA 0.618 5.088 4.470 0.000 0.000 0.312 226 S C -0.957 173.405 174.600 -0.397 0.000 1.094 226 S CA -0.385 57.692 58.200 -0.206 0.000 1.081 226 S CB 0.990 64.135 63.200 -0.092 0.000 1.007 226 S HN 0.385 nan 8.310 nan 0.000 0.475 227 F N 1.242 121.188 119.950 -0.006 0.000 2.482 227 F HA 0.479 5.006 4.527 0.000 0.000 0.331 227 F C 0.691 176.369 175.800 -0.203 0.000 1.115 227 F CA -0.578 57.333 58.000 -0.147 0.000 0.955 227 F CB 1.777 40.697 39.000 -0.134 0.000 1.136 227 F HN 0.369 nan 8.300 nan 0.000 0.452 228 S N 2.719 118.326 115.700 -0.156 0.000 2.462 228 S HA 0.609 5.079 4.470 0.000 0.000 0.294 228 S C -1.312 173.100 174.600 -0.312 0.000 1.144 228 S CA -0.532 57.598 58.200 -0.118 0.000 1.088 228 S CB 0.553 63.721 63.200 -0.053 0.000 1.009 228 S HN 0.433 nan 8.310 nan 0.000 0.484 229 Y N 0.726 121.061 120.300 0.058 0.000 2.477 229 Y HA 0.412 4.962 4.550 0.000 0.000 0.347 229 Y C 0.947 176.828 175.900 -0.032 0.000 0.981 229 Y CA -0.979 57.128 58.100 0.012 0.000 1.033 229 Y CB 1.639 40.099 38.460 -0.000 0.000 1.245 229 Y HN 0.639 nan 8.280 nan 0.000 0.455 230 T N -1.150 113.445 114.554 0.068 0.000 2.874 230 T HA 0.253 4.603 4.350 0.000 0.000 0.281 230 T C -2.182 172.445 174.700 -0.121 0.000 0.994 230 T CA -2.100 59.914 62.100 -0.143 0.000 1.015 230 T CB 1.483 70.105 68.868 -0.410 0.000 1.028 230 T HN 0.310 nan 8.240 nan 0.000 0.523 231 P HA -0.068 nan 4.420 nan 0.000 0.219 231 P C 0.941 178.176 177.300 -0.108 0.000 1.146 231 P CA 1.051 64.081 63.100 -0.117 0.000 0.808 231 P CB -0.145 31.501 31.700 -0.090 0.000 0.779 232 D N -1.417 118.898 120.400 -0.140 0.000 2.363 232 D HA -0.065 4.575 4.640 0.000 0.000 0.220 232 D C 0.452 176.719 176.300 -0.055 0.000 0.994 232 D CA 0.248 54.195 54.000 -0.088 0.000 0.890 232 D CB -0.565 40.182 40.800 -0.088 0.000 0.906 232 D HN -0.127 nan 8.370 nan 0.000 0.530 233 L N -1.001 120.202 121.223 -0.034 0.000 3.610 233 L HA -0.166 4.174 4.340 0.000 0.000 0.425 233 L C -0.211 176.739 176.870 0.134 0.000 1.254 233 L CA 0.260 55.121 54.840 0.036 0.000 0.874 233 L CB -2.342 39.674 42.059 -0.071 0.000 1.932 233 L HN 0.258 nan 8.230 nan 0.000 0.790 234 K N 0.399 120.862 120.400 0.104 0.000 2.201 234 K HA 0.593 4.913 4.320 0.000 0.000 0.278 234 K C 0.426 177.079 176.600 0.087 0.000 1.027 234 K CA -0.718 55.617 56.287 0.078 0.000 0.909 234 K CB 0.702 33.208 32.500 0.010 0.000 1.062 234 K HN 0.244 nan 8.250 nan 0.000 0.465 235 I N 4.385 124.973 120.570 0.029 0.000 2.533 235 I HA -0.056 4.114 4.170 0.000 0.000 0.284 235 I C 0.732 176.798 176.117 -0.085 0.000 1.109 235 I CA -0.050 61.162 61.300 -0.147 0.000 1.412 235 I CB 1.037 38.987 38.000 -0.083 0.000 1.396 235 I HN 0.463 nan 8.210 nan 0.000 0.543 236 V N 5.105 124.948 119.914 -0.119 0.000 3.502 236 V HA 0.425 4.545 4.120 0.000 0.000 0.288 236 V C 0.517 176.583 176.094 -0.047 0.000 1.461 236 V CA 0.382 62.653 62.300 -0.047 0.000 1.029 236 V CB 0.798 32.613 31.823 -0.013 0.000 0.843 236 V HN 0.953 nan 8.190 nan 0.000 0.438 237 G N 0.447 109.197 108.800 -0.082 0.000 2.476 237 G HA2 0.526 4.486 3.960 0.000 0.000 0.309 237 G HA3 0.526 4.486 3.960 0.000 0.000 0.309 237 G C -1.559 173.267 174.900 -0.125 0.000 1.575 237 G CA -0.462 44.592 45.100 -0.077 0.000 0.913 237 G HN 0.026 nan 8.290 nan 0.000 0.623 238 I N 0.717 121.200 120.570 -0.144 0.000 2.498 238 I HA 0.552 4.722 4.170 0.000 0.000 0.290 238 I C -0.587 175.397 176.117 -0.223 0.000 1.032 238 I CA -0.907 60.228 61.300 -0.274 0.000 1.073 238 I CB 2.606 40.434 38.000 -0.286 0.000 1.251 238 I HN 0.431 nan 8.210 nan 0.000 0.426 239 Q N 5.831 125.470 119.800 -0.267 0.000 2.337 239 Q HA 0.282 4.623 4.340 0.000 0.000 0.260 239 Q C -1.031 174.860 176.000 -0.182 0.000 0.982 239 Q CA -0.598 55.101 55.803 -0.172 0.000 0.734 239 Q CB 1.545 30.216 28.738 -0.111 0.000 1.272 239 Q HN 0.457 nan 8.270 nan 0.000 0.461 240 K N 1.938 122.250 120.400 -0.147 0.000 2.350 240 K HA 0.483 4.803 4.320 0.000 0.000 0.279 240 K C -1.046 175.516 176.600 -0.063 0.000 1.027 240 K CA 0.111 56.335 56.287 -0.105 0.000 0.969 240 K CB 0.812 33.267 32.500 -0.076 0.000 0.954 240 K HN 0.603 nan 8.250 nan 0.000 0.474 241 S N 2.046 117.720 115.700 -0.043 0.000 2.543 241 S HA 0.710 5.180 4.470 0.000 0.000 0.271 241 S C -1.119 173.479 174.600 -0.004 0.000 1.148 241 S CA 0.269 58.457 58.200 -0.020 0.000 0.914 241 S CB 1.394 64.584 63.200 -0.018 0.000 1.096 241 S HN 1.077 nan 8.310 nan 0.000 0.471 242 G N 3.084 111.885 108.800 0.003 0.000 2.375 242 G HA2 0.034 3.994 3.960 0.000 0.000 0.663 242 G HA3 0.034 3.994 3.960 0.000 0.000 0.663 242 G C -0.476 174.428 174.900 0.007 0.000 1.391 242 G CA -0.567 44.539 45.100 0.010 0.000 0.949 242 G HN 0.711 nan 8.290 nan 0.000 0.646 243 K N -0.242 120.163 120.400 0.009 0.000 2.525 243 K HA 0.277 4.597 4.320 0.000 0.000 0.192 243 K C 1.483 178.087 176.600 0.006 0.000 1.029 243 K CA 0.897 57.187 56.287 0.005 0.000 1.029 243 K CB 0.288 32.790 32.500 0.004 0.000 0.814 243 K HN 0.787 nan 8.250 nan 0.000 0.503 244 G N -0.304 108.502 108.800 0.009 0.000 3.175 244 G HA2 0.414 4.374 3.960 0.000 0.000 0.255 244 G HA3 0.414 4.374 3.960 0.000 0.000 0.255 244 G C -0.927 173.979 174.900 0.009 0.000 1.352 244 G CA -0.603 44.504 45.100 0.010 0.000 1.037 244 G HN 0.137 nan 8.290 nan 0.000 0.556 245 S N -1.665 114.041 115.700 0.010 0.000 2.677 245 S HA 0.824 5.294 4.470 0.000 0.000 0.304 245 S C -0.577 174.031 174.600 0.013 0.000 1.108 245 S CA -0.704 57.501 58.200 0.009 0.000 0.944 245 S CB 2.077 65.281 63.200 0.006 0.000 1.127 245 S HN 0.646 nan 8.310 nan 0.000 0.511 246 M N 2.166 121.774 119.600 0.014 0.000 2.501 246 M HA 0.464 4.944 4.480 0.000 0.000 0.293 246 M C -0.193 176.117 176.300 0.017 0.000 1.192 246 M CA -0.456 54.855 55.300 0.019 0.000 0.886 246 M CB 2.446 35.062 32.600 0.027 0.000 1.710 246 M HN 1.071 nan 8.290 nan 0.000 0.457 247 S N 2.535 118.244 115.700 0.016 0.000 2.655 247 S HA 0.353 4.823 4.470 0.000 0.000 0.265 247 S C 0.854 175.467 174.600 0.021 0.000 1.240 247 S CA -0.608 57.600 58.200 0.013 0.000 0.986 247 S CB 0.697 63.900 63.200 0.005 0.000 0.985 247 S HN 0.806 nan 8.310 nan 0.000 0.562 248 L N 0.570 121.804 121.223 0.018 0.000 2.027 248 L HA -0.110 4.230 4.340 0.000 0.000 0.206 248 L C 2.845 179.731 176.870 0.027 0.000 1.074 248 L CA 1.397 56.251 54.840 0.023 0.000 0.745 248 L CB -0.600 41.469 42.059 0.017 0.000 0.898 248 L HN 0.692 nan 8.230 nan 0.000 0.433 249 Q N -0.481 119.329 119.800 0.017 0.000 2.291 249 Q HA -0.158 4.182 4.340 0.000 0.000 0.205 249 Q C 1.694 177.706 176.000 0.020 0.000 0.970 249 Q CA 0.975 56.787 55.803 0.014 0.000 0.876 249 Q CB -0.123 28.617 28.738 0.004 0.000 0.935 249 Q HN 0.397 nan 8.270 nan 0.000 0.455 250 D N 0.131 120.547 120.400 0.026 0.000 2.084 250 D HA -0.094 4.546 4.640 0.000 0.000 0.196 250 D C 1.755 178.097 176.300 0.069 0.000 0.985 250 D CA 0.945 54.968 54.000 0.037 0.000 0.826 250 D CB -0.064 40.757 40.800 0.035 0.000 0.978 250 D HN 0.252 nan 8.370 nan 0.000 0.456 251 I N 1.102 121.724 120.570 0.087 0.000 2.286 251 I HA -0.235 3.935 4.170 0.000 0.000 0.248 251 I C 2.221 178.422 176.117 0.140 0.000 1.115 251 I CA 0.957 62.349 61.300 0.153 0.000 1.392 251 I CB -0.168 37.914 38.000 0.137 0.000 1.065 251 I HN -0.033 nan 8.210 nan 0.000 0.418 252 D N 0.917 121.361 120.400 0.073 0.000 2.088 252 D HA -0.237 4.403 4.640 0.000 0.000 0.191 252 D C 2.156 178.456 176.300 0.000 0.000 0.992 252 D CA 1.765 55.784 54.000 0.032 0.000 0.831 252 D CB -0.118 40.695 40.800 0.021 0.000 0.973 252 D HN 0.355 nan 8.370 nan 0.000 0.447 253 Q N -0.088 119.717 119.800 0.007 0.000 2.096 253 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 253 Q C 2.278 178.269 176.000 -0.015 0.000 0.982 253 Q CA 1.559 57.358 55.803 -0.007 0.000 0.850 253 Q CB -0.204 28.536 28.738 0.003 0.000 0.901 253 Q HN 0.335 nan 8.270 nan 0.000 0.422 254 A N 1.484 124.320 122.820 0.027 0.000 1.892 254 A HA -0.301 4.019 4.320 0.000 0.000 0.218 254 A C 1.941 179.462 177.584 -0.105 0.000 1.188 254 A CA 2.032 54.105 52.037 0.060 0.000 0.631 254 A CB -0.657 18.478 19.000 0.225 0.000 0.822 254 A HN 0.502 nan 8.150 nan 0.000 0.447 255 E N 0.553 120.573 120.200 -0.301 0.000 2.106 255 E HA -0.189 4.161 4.350 0.000 0.000 0.192 255 E C 1.567 177.963 176.600 -0.341 0.000 0.984 255 E CA 1.729 57.684 56.400 -0.742 0.000 0.806 255 E CB -0.449 28.808 29.700 -0.737 0.000 0.750 255 E HN 0.533 nan 8.360 nan 0.000 0.458 256 N N 0.233 118.823 118.700 -0.183 0.000 2.069 256 N HA -0.134 4.606 4.740 0.000 0.000 0.191 256 N C 1.772 177.211 175.510 -0.120 0.000 1.031 256 N CA 2.258 55.233 53.050 -0.125 0.000 0.852 256 N CB -0.941 37.500 38.487 -0.078 0.000 1.018 256 N HN 0.372 nan 8.380 nan 0.000 0.423 257 T N 1.141 115.639 114.554 -0.092 0.000 2.674 257 T HA -0.062 4.288 4.350 0.000 0.000 0.265 257 T C 2.059 176.723 174.700 -0.059 0.000 1.039 257 T CA 1.556 63.620 62.100 -0.059 0.000 1.150 257 T CB -0.608 68.245 68.868 -0.026 0.000 0.864 257 T HN 0.335 nan 8.240 nan 0.000 0.427 258 A N 1.644 124.426 122.820 -0.063 0.000 1.948 258 A HA -0.201 4.119 4.320 0.000 0.000 0.220 258 A C 2.342 179.862 177.584 -0.108 0.000 1.177 258 A CA 2.136 54.186 52.037 0.022 0.000 0.636 258 A CB -0.655 18.381 19.000 0.059 0.000 0.815 258 A HN 0.458 nan 8.150 nan 0.000 0.449 259 R N -0.046 120.282 120.500 -0.288 0.000 2.075 259 R HA -0.088 4.252 4.340 0.000 0.000 0.226 259 R C 2.441 178.507 176.300 -0.389 0.000 1.114 259 R CA 1.692 57.419 56.100 -0.621 0.000 0.972 259 R CB -0.272 29.751 30.300 -0.462 0.000 0.869 259 R HN 0.633 nan 8.270 nan 0.000 0.437 260 S N -1.000 114.570 115.700 -0.217 0.000 2.481 260 S HA -0.060 4.410 4.470 0.000 0.000 0.231 260 S C 1.607 176.141 174.600 -0.110 0.000 0.996 260 S CA 1.330 59.442 58.200 -0.147 0.000 0.942 260 S CB -0.065 63.076 63.200 -0.098 0.000 0.768 260 S HN 0.309 nan 8.310 nan 0.000 0.520 261 T N 2.535 117.038 114.554 -0.086 0.000 2.851 261 T HA 0.211 4.561 4.350 0.000 0.000 0.262 261 T C 2.278 176.938 174.700 -0.067 0.000 1.043 261 T CA 1.062 63.154 62.100 -0.013 0.000 1.140 261 T CB -0.785 68.149 68.868 0.109 0.000 0.872 261 T HN 0.597 nan 8.240 nan 0.000 0.446 262 A N 1.506 124.239 122.820 -0.145 0.000 1.948 262 A HA -0.124 4.197 4.320 0.000 0.000 0.220 262 A C 2.556 180.044 177.584 -0.160 0.000 1.177 262 A CA 1.767 53.698 52.037 -0.177 0.000 0.636 262 A CB -1.213 17.546 19.000 -0.402 0.000 0.815 262 A HN 0.373 nan 8.150 nan 0.000 0.449 263 V N -0.192 119.620 119.914 -0.170 0.000 2.255 263 V HA -0.322 3.798 4.120 0.000 0.000 0.247 263 V C 2.399 178.434 176.094 -0.098 0.000 1.051 263 V CA 2.501 64.725 62.300 -0.127 0.000 1.018 263 V CB -0.919 30.833 31.823 -0.118 0.000 0.641 263 V HN 0.543 nan 8.190 nan 0.000 0.445 264 K N -0.106 120.241 120.400 -0.088 0.000 1.987 264 K HA -0.230 4.090 4.320 0.000 0.000 0.216 264 K C 2.109 178.652 176.600 -0.095 0.000 1.051 264 K CA 1.918 58.161 56.287 -0.073 0.000 0.942 264 K CB -0.688 31.784 32.500 -0.048 0.000 0.722 264 K HN 0.251 nan 8.250 nan 0.000 0.444 265 L N 1.148 122.287 121.223 -0.140 0.000 2.079 265 L HA -0.167 4.173 4.340 0.000 0.000 0.210 265 L C 1.918 178.707 176.870 -0.136 0.000 1.081 265 L CA 1.512 56.228 54.840 -0.207 0.000 0.752 265 L CB -0.309 41.529 42.059 -0.368 0.000 0.896 265 L HN 0.205 nan 8.230 nan 0.000 0.433 266 L N -0.937 120.223 121.223 -0.106 0.000 2.017 266 L HA -0.245 4.095 4.340 0.000 0.000 0.208 266 L C 2.480 179.308 176.870 -0.070 0.000 1.073 266 L CA 1.565 56.359 54.840 -0.077 0.000 0.745 266 L CB -0.464 41.556 42.059 -0.066 0.000 0.894 266 L HN 0.319 nan 8.230 nan 0.000 0.432 267 E N -0.371 119.787 120.200 -0.070 0.000 2.038 267 E HA -0.296 4.054 4.350 0.000 0.000 0.195 267 E C 2.121 178.683 176.600 -0.063 0.000 1.000 267 E CA 1.513 57.875 56.400 -0.064 0.000 0.803 267 E CB -0.115 29.548 29.700 -0.061 0.000 0.750 267 E HN 0.426 nan 8.360 nan 0.000 0.448 268 E N 0.434 120.601 120.200 -0.056 0.000 2.077 268 E HA -0.209 4.141 4.350 0.000 0.000 0.193 268 E C 2.163 178.789 176.600 0.042 0.000 0.989 268 E CA 0.663 57.045 56.400 -0.030 0.000 0.800 268 E CB -0.014 29.679 29.700 -0.012 0.000 0.746 268 E HN 0.094 nan 8.360 nan 0.000 0.452 269 L N 1.577 122.810 121.223 0.017 0.000 2.042 269 L HA -0.205 4.135 4.340 0.000 0.000 0.210 269 L C 1.964 178.828 176.870 -0.010 0.000 1.076 269 L CA 1.909 56.765 54.840 0.026 0.000 0.749 269 L CB -0.232 41.800 42.059 -0.045 0.000 0.893 269 L HN -0.062 nan 8.230 nan 0.000 0.432 270 K N -0.569 119.792 120.400 -0.064 0.000 2.097 270 K HA -0.169 4.151 4.320 0.000 0.000 0.206 270 K C 2.130 178.679 176.600 -0.085 0.000 1.049 270 K CA 1.542 57.769 56.287 -0.101 0.000 0.933 270 K CB -0.115 32.328 32.500 -0.095 0.000 0.717 270 K HN 0.334 nan 8.250 nan 0.000 0.442 271 K N -0.164 120.181 120.400 -0.092 0.000 2.063 271 K HA -0.179 4.141 4.320 0.000 0.000 0.208 271 K C 1.986 178.494 176.600 -0.153 0.000 1.048 271 K CA 1.668 57.871 56.287 -0.140 0.000 0.928 271 K CB -0.204 32.177 32.500 -0.198 0.000 0.713 271 K HN 0.297 nan 8.250 nan 0.000 0.442 272 H N 0.374 119.408 119.070 -0.061 0.000 2.353 272 H HA -0.051 4.505 4.556 0.000 0.000 0.300 272 H C 1.870 177.166 175.328 -0.052 0.000 1.090 272 H CA 1.359 57.377 56.048 -0.049 0.000 1.327 272 H CB 0.005 29.738 29.762 -0.048 0.000 1.383 272 H HN 0.047 nan 8.280 nan 0.000 0.508 273 L N -0.962 120.279 121.223 0.029 0.000 2.395 273 L HA 0.105 4.445 4.340 0.000 0.000 0.218 273 L C 1.024 177.875 176.870 -0.031 0.000 1.130 273 L CA 0.464 55.284 54.840 -0.034 0.000 0.826 273 L CB -0.062 41.885 42.059 -0.188 0.000 0.941 273 L HN 0.479 nan 8.230 nan 0.000 0.451 274 G N 1.251 110.027 108.800 -0.039 0.000 2.545 274 G HA2 -0.219 3.741 3.960 0.000 0.000 0.279 274 G HA3 -0.219 3.741 3.960 0.000 0.000 0.279 274 G C 0.228 175.101 174.900 -0.045 0.000 1.131 274 G CA -0.104 44.975 45.100 -0.034 0.000 1.100 274 G HN 0.270 nan 8.290 nan 0.000 0.525 275 I N 0.000 120.530 120.570 -0.067 0.000 2.984 275 I HA 0.000 4.170 4.170 0.000 0.000 0.288 275 I CA 0.000 61.252 61.300 -0.080 0.000 1.566 275 I CB 0.000 37.977 38.000 -0.039 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494