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 2nta_1_A DATA FIRST_RESID 2 DATA SEQUENCE EMEKEFEQID KSGSWAAIYQ DIRHEASDFP CRVAKLPKNK NRNRYRDVSP DATA SEQUENCE FDHSRIKLHQ EDNDYINASL IKMEEAQRSY ILTQGPLPNT CGHFWEMVWE DATA SEQUENCE QKSRGVVMLN RVMEKGSLKC AQYWPQKEEK EMIFEDTNLK LTLISEDIKS DATA SEQUENCE YYTVRQLELE NLTTQETREI LHFHYTTWPD FGVPESPASF LNFLFKVRES DATA SEQUENCE GSLSPEHGPV VVHCSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE DMRKFRMGLI QTADQLRFSY LAVIEGAKFI MGDSSVQDQW KELSHED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.678 176.600 0.129 0.000 1.382 2 E CA 0.000 56.448 56.400 0.080 0.000 0.976 2 E CB 0.000 29.739 29.700 0.064 0.000 0.812 3 M N 0.595 120.271 119.600 0.126 0.000 2.149 3 M HA 0.027 4.502 4.480 -0.007 0.000 0.261 3 M C 1.906 178.396 176.300 0.316 0.000 1.064 3 M CA 2.467 57.886 55.300 0.198 0.000 1.102 3 M CB -0.316 32.313 32.600 0.048 0.000 1.369 3 M HN 0.198 nan 8.290 nan 0.000 0.408 4 E N 0.784 121.102 120.200 0.196 0.000 2.170 4 E HA -0.094 4.252 4.350 -0.007 0.000 0.191 4 E C 1.775 178.502 176.600 0.211 0.000 0.981 4 E CA 0.822 57.335 56.400 0.188 0.000 0.830 4 E CB 0.182 29.931 29.700 0.083 0.000 0.775 4 E HN 0.659 nan 8.360 nan 0.000 0.470 5 K N 0.368 120.863 120.400 0.158 0.000 2.167 5 K HA -0.071 4.245 4.320 -0.007 0.000 0.203 5 K C 2.057 178.732 176.600 0.124 0.000 1.052 5 K CA 0.769 57.129 56.287 0.121 0.000 0.956 5 K CB 0.035 32.582 32.500 0.079 0.000 0.735 5 K HN 0.085 nan 8.250 nan 0.000 0.451 6 E N 0.648 120.942 120.200 0.157 0.000 2.072 6 E HA -0.171 4.175 4.350 -0.007 0.000 0.191 6 E C 1.763 178.391 176.600 0.046 0.000 0.985 6 E CA 0.784 57.244 56.400 0.100 0.000 0.801 6 E CB -0.028 29.785 29.700 0.189 0.000 0.750 6 E HN 0.203 nan 8.360 nan 0.000 0.452 7 F N 2.233 122.230 119.950 0.078 0.000 2.046 7 F HA -0.202 4.322 4.527 -0.006 0.000 0.297 7 F C 2.011 177.843 175.800 0.054 0.000 1.123 7 F CA 2.033 60.086 58.000 0.088 0.000 1.199 7 F CB -0.205 38.953 39.000 0.263 0.000 0.972 7 F HN -0.009 nan 8.300 nan 0.000 0.474 8 E N -0.336 120.108 120.200 0.406 0.000 2.118 8 E HA -0.310 4.036 4.350 -0.007 0.000 0.195 8 E C 2.171 178.785 176.600 0.023 0.000 0.992 8 E CA 1.337 57.882 56.400 0.242 0.000 0.804 8 E CB -0.432 29.398 29.700 0.215 0.000 0.741 8 E HN 0.648 nan 8.360 nan 0.000 0.458 9 Q N 1.103 120.888 119.800 -0.026 0.000 2.016 9 Q HA -0.170 4.166 4.340 -0.007 0.000 0.200 9 Q C 2.262 178.129 176.000 -0.221 0.000 0.978 9 Q CA 1.249 56.995 55.803 -0.095 0.000 0.833 9 Q CB -0.078 28.615 28.738 -0.076 0.000 0.895 9 Q HN 0.288 nan 8.270 nan 0.000 0.427 10 I N 1.096 121.428 120.570 -0.397 0.000 2.335 10 I HA -0.242 3.924 4.170 -0.007 0.000 0.251 10 I C 1.710 177.445 176.117 -0.637 0.000 1.129 10 I CA 1.312 62.198 61.300 -0.690 0.000 1.402 10 I CB -0.234 36.960 38.000 -1.344 0.000 1.069 10 I HN 0.290 nan 8.210 nan 0.000 0.424 11 D N 0.887 121.021 120.400 -0.443 0.000 2.277 11 D HA -0.142 4.494 4.640 -0.007 0.000 0.208 11 D C 2.100 178.348 176.300 -0.086 0.000 0.962 11 D CA 0.815 54.712 54.000 -0.172 0.000 0.865 11 D CB 0.108 40.825 40.800 -0.138 0.000 0.939 11 D HN 0.382 nan 8.370 nan 0.000 0.510 12 K N -0.504 119.838 120.400 -0.096 0.000 2.365 12 K HA 0.031 4.347 4.320 -0.007 0.000 0.197 12 K C 1.303 177.863 176.600 -0.066 0.000 1.042 12 K CA 1.003 57.260 56.287 -0.050 0.000 0.987 12 K CB 0.184 32.664 32.500 -0.034 0.000 0.779 12 K HN 0.043 nan 8.250 nan 0.000 0.484 13 S N -0.229 115.404 115.700 -0.112 0.000 2.539 13 S HA 0.231 4.697 4.470 -0.007 0.000 0.221 13 S C 1.003 175.541 174.600 -0.103 0.000 0.987 13 S CA -0.076 58.062 58.200 -0.103 0.000 0.929 13 S CB 0.320 63.445 63.200 -0.125 0.000 0.832 13 S HN 0.466 nan 8.310 nan 0.000 0.492 14 G N 2.328 111.067 108.800 -0.103 0.000 2.395 14 G HA2 -0.241 3.715 3.960 -0.007 0.000 0.292 14 G HA3 -0.241 3.715 3.960 -0.007 0.000 0.292 14 G C 0.267 175.121 174.900 -0.077 0.000 0.953 14 G CA 0.428 45.498 45.100 -0.051 0.000 1.207 14 G HN 1.373 nan 8.290 nan 0.000 0.503 15 S N -2.091 113.489 115.700 -0.199 0.000 2.711 15 S HA 0.257 4.723 4.470 -0.007 0.000 0.247 15 S C 1.145 175.624 174.600 -0.201 0.000 1.079 15 S CA 0.074 58.168 58.200 -0.177 0.000 1.050 15 S CB -0.118 62.959 63.200 -0.204 0.000 0.885 15 S HN 0.513 nan 8.310 nan 0.000 0.498 16 W N 1.681 122.924 121.300 -0.095 0.000 2.363 16 W HA 0.058 4.716 4.660 -0.004 0.000 0.296 16 W C 2.609 179.134 176.519 0.009 0.000 1.212 16 W CA 1.012 58.304 57.345 -0.088 0.000 1.260 16 W CB -0.196 29.184 29.460 -0.134 0.000 1.131 16 W HN 0.569 nan 8.180 nan 0.000 0.530 17 A N 0.237 123.194 122.820 0.228 0.000 1.933 17 A HA -0.063 4.253 4.320 -0.007 0.000 0.218 17 A C 2.032 179.713 177.584 0.162 0.000 1.175 17 A CA 2.133 54.294 52.037 0.207 0.000 0.628 17 A CB -1.168 17.912 19.000 0.133 0.000 0.814 17 A HN 0.192 nan 8.150 nan 0.000 0.444 18 A N -0.025 122.839 122.820 0.073 0.000 1.873 18 A HA -0.001 4.315 4.320 -0.007 0.000 0.215 18 A C 2.013 179.613 177.584 0.027 0.000 1.186 18 A CA 1.475 53.524 52.037 0.021 0.000 0.616 18 A CB -0.445 18.537 19.000 -0.031 0.000 0.823 18 A HN 0.381 nan 8.150 nan 0.000 0.442 19 I N -1.350 119.232 120.570 0.020 0.000 2.179 19 I HA -0.223 3.943 4.170 -0.007 0.000 0.242 19 I C 2.430 178.644 176.117 0.161 0.000 1.088 19 I CA 1.627 62.947 61.300 0.033 0.000 1.357 19 I CB -1.504 36.454 38.000 -0.070 0.000 1.051 19 I HN 0.553 nan 8.210 nan 0.000 0.409 20 Y N 2.278 122.649 120.300 0.118 0.000 2.145 20 Y HA -0.250 4.296 4.550 -0.007 0.000 0.286 20 Y C 2.676 178.638 175.900 0.104 0.000 1.145 20 Y CA 1.666 59.851 58.100 0.141 0.000 1.148 20 Y CB -0.391 38.164 38.460 0.159 0.000 0.981 20 Y HN 0.187 nan 8.280 nan 0.000 0.507 21 Q N 0.332 120.112 119.800 -0.033 0.000 2.170 21 Q HA -0.168 4.168 4.340 -0.007 0.000 0.203 21 Q C 1.757 177.709 176.000 -0.081 0.000 0.976 21 Q CA 1.619 57.343 55.803 -0.132 0.000 0.858 21 Q CB -0.451 28.275 28.738 -0.019 0.000 0.907 21 Q HN 0.591 nan 8.270 nan 0.000 0.433 22 D N 0.318 120.701 120.400 -0.028 0.000 2.117 22 D HA -0.086 4.550 4.640 -0.007 0.000 0.197 22 D C 2.010 178.325 176.300 0.025 0.000 0.987 22 D CA 0.644 54.642 54.000 -0.003 0.000 0.829 22 D CB -0.162 40.635 40.800 -0.004 0.000 0.961 22 D HN 0.252 nan 8.370 nan 0.000 0.460 23 I N 0.797 121.368 120.570 0.001 0.000 2.226 23 I HA -0.251 3.915 4.170 -0.007 0.000 0.245 23 I C 2.478 178.572 176.117 -0.038 0.000 1.100 23 I CA 1.022 62.330 61.300 0.013 0.000 1.374 23 I CB -0.068 37.970 38.000 0.063 0.000 1.057 23 I HN -0.066 nan 8.210 nan 0.000 0.413 24 R N -0.537 119.871 120.500 -0.153 0.000 2.081 24 R HA -0.217 4.119 4.340 -0.007 0.000 0.235 24 R C 2.409 178.684 176.300 -0.041 0.000 1.131 24 R CA 1.400 57.415 56.100 -0.142 0.000 0.960 24 R CB -0.707 29.444 30.300 -0.249 0.000 0.856 24 R HN 0.497 nan 8.270 nan 0.000 0.436 25 H N 1.248 120.264 119.070 -0.090 0.000 2.423 25 H HA -0.064 4.489 4.556 -0.005 0.000 0.297 25 H C 1.016 176.313 175.328 -0.051 0.000 1.075 25 H CA 1.405 57.416 56.048 -0.061 0.000 1.342 25 H CB 0.362 30.093 29.762 -0.052 0.000 1.395 25 H HN 0.323 nan 8.280 nan 0.000 0.530 26 E N 0.312 120.538 120.200 0.044 0.000 2.442 26 E HA 0.181 4.527 4.350 -0.007 0.000 0.195 26 E C 0.783 177.352 176.600 -0.052 0.000 1.030 26 E CA 0.077 56.478 56.400 0.002 0.000 0.869 26 E CB 0.331 30.068 29.700 0.061 0.000 0.857 26 E HN 0.372 nan 8.360 nan 0.000 0.505 27 A N 1.557 124.351 122.820 -0.044 0.000 2.561 27 A HA 0.064 4.380 4.320 -0.007 0.000 0.234 27 A C 0.468 177.995 177.584 -0.096 0.000 1.055 27 A CA -0.043 51.978 52.037 -0.027 0.000 0.756 27 A CB 0.278 19.286 19.000 0.013 0.000 0.986 27 A HN 0.059 nan 8.150 nan 0.000 0.505 28 S N 0.521 116.159 115.700 -0.104 0.000 2.576 28 S HA 0.281 4.747 4.470 -0.007 0.000 0.272 28 S C -0.117 174.239 174.600 -0.407 0.000 1.352 28 S CA 0.196 58.192 58.200 -0.339 0.000 1.021 28 S CB 0.495 63.501 63.200 -0.324 0.000 0.887 28 S HN 0.747 nan 8.310 nan 0.000 0.542 29 D N 0.569 120.515 120.400 -0.757 0.000 2.476 29 D HA 0.522 5.157 4.640 -0.007 0.000 0.251 29 D C -1.480 174.328 176.300 -0.821 0.000 1.291 29 D CA -0.310 53.372 54.000 -0.530 0.000 0.939 29 D CB 0.310 40.942 40.800 -0.280 0.000 1.221 29 D HN 0.182 nan 8.370 nan 0.000 0.567 30 F N 2.835 122.484 119.950 -0.503 0.000 2.598 30 F HA 0.620 5.143 4.527 -0.006 0.000 0.327 30 F C -1.722 174.048 175.800 -0.051 0.000 1.057 30 F CA -1.882 55.876 58.000 -0.404 0.000 0.957 30 F CB 1.350 39.934 39.000 -0.693 0.000 1.278 30 F HN 0.097 nan 8.300 nan 0.000 0.484 31 P HA 0.198 nan 4.420 nan 0.000 0.277 31 P C -0.864 176.615 177.300 0.298 0.000 1.240 31 P CA -0.280 62.956 63.100 0.226 0.000 0.798 31 P CB 1.125 32.913 31.700 0.146 0.000 0.979 32 C N 2.577 122.015 119.300 0.231 0.000 3.114 32 C HA 0.301 4.757 4.460 -0.007 0.000 0.215 32 C C 1.967 177.015 174.990 0.097 0.000 1.759 32 C CA -0.369 58.764 59.018 0.193 0.000 1.455 32 C CB -1.214 26.634 27.740 0.178 0.000 2.528 32 C HN 0.657 nan 8.230 nan 0.000 0.511 33 R N 0.454 121.004 120.500 0.083 0.000 2.081 33 R HA -0.081 4.255 4.340 -0.007 0.000 0.235 33 R C 1.979 178.271 176.300 -0.014 0.000 1.131 33 R CA 1.342 57.462 56.100 0.034 0.000 0.960 33 R CB -0.213 30.111 30.300 0.040 0.000 0.856 33 R HN 0.463 nan 8.270 nan 0.000 0.436 34 V N 1.091 121.003 119.914 -0.004 0.000 2.343 34 V HA -0.233 3.883 4.120 -0.007 0.000 0.247 34 V C 2.401 178.316 176.094 -0.299 0.000 1.051 34 V CA 1.967 64.224 62.300 -0.072 0.000 1.036 34 V CB -0.722 31.125 31.823 0.040 0.000 0.654 34 V HN 0.427 nan 8.190 nan 0.000 0.451 35 A N -0.742 121.919 122.820 -0.264 0.000 1.972 35 A HA -0.151 4.165 4.320 -0.007 0.000 0.219 35 A C 2.122 179.522 177.584 -0.306 0.000 1.169 35 A CA 1.331 53.080 52.037 -0.480 0.000 0.635 35 A CB -0.278 18.713 19.000 -0.014 0.000 0.810 35 A HN 0.385 nan 8.150 nan 0.000 0.446 36 K N -0.249 120.061 120.400 -0.151 0.000 2.444 36 K HA 0.246 4.561 4.320 -0.007 0.000 0.193 36 K C 0.220 176.761 176.600 -0.097 0.000 1.024 36 K CA -0.074 56.159 56.287 -0.090 0.000 1.077 36 K CB -0.356 32.127 32.500 -0.029 0.000 0.833 36 K HN 0.477 nan 8.250 nan 0.000 0.517 37 L N 1.942 123.082 121.223 -0.139 0.000 2.485 37 L HA -0.017 4.319 4.340 -0.007 0.000 0.275 37 L C -1.156 175.658 176.870 -0.094 0.000 1.207 37 L CA -1.078 53.700 54.840 -0.104 0.000 0.855 37 L CB 0.083 42.073 42.059 -0.114 0.000 1.114 37 L HN -0.117 nan 8.230 nan 0.000 0.485 38 P HA -0.215 nan 4.420 nan 0.000 0.216 38 P C 1.125 178.402 177.300 -0.039 0.000 1.153 38 P CA 1.399 64.476 63.100 -0.039 0.000 0.858 38 P CB 0.073 31.759 31.700 -0.023 0.000 0.789 39 K N -1.464 118.911 120.400 -0.042 0.000 2.442 39 K HA -0.044 4.272 4.320 -0.007 0.000 0.198 39 K C 1.050 177.630 176.600 -0.035 0.000 1.042 39 K CA 1.249 57.519 56.287 -0.028 0.000 0.958 39 K CB -0.504 31.984 32.500 -0.019 0.000 0.766 39 K HN 0.082 nan 8.250 nan 0.000 0.474 40 N N 1.223 119.868 118.700 -0.092 0.000 2.236 40 N HA -0.002 4.734 4.740 -0.007 0.000 0.196 40 N C 0.945 176.415 175.510 -0.067 0.000 1.114 40 N CA 0.186 53.164 53.050 -0.119 0.000 0.859 40 N CB 0.516 38.742 38.487 -0.434 0.000 0.982 40 N HN 0.318 nan 8.380 nan 0.000 0.493 41 K N 1.928 122.299 120.400 -0.049 0.000 2.074 41 K HA -0.166 4.150 4.320 -0.007 0.000 0.209 41 K C 1.049 177.654 176.600 0.008 0.000 1.048 41 K CA 1.683 57.958 56.287 -0.021 0.000 0.926 41 K CB 0.060 32.551 32.500 -0.014 0.000 0.713 41 K HN 0.177 nan 8.250 nan 0.000 0.444 42 N N 0.166 118.879 118.700 0.020 0.000 2.449 42 N HA -0.074 4.662 4.740 -0.007 0.000 0.191 42 N C 0.637 176.180 175.510 0.055 0.000 1.161 42 N CA 0.467 53.534 53.050 0.029 0.000 0.863 42 N CB 0.092 38.596 38.487 0.028 0.000 0.980 42 N HN 0.202 nan 8.380 nan 0.000 0.458 43 R N -0.776 119.781 120.500 0.096 0.000 2.362 43 R HA 0.234 4.570 4.340 -0.007 0.000 0.227 43 R C -0.513 175.879 176.300 0.153 0.000 0.905 43 R CA -0.191 56.007 56.100 0.163 0.000 1.067 43 R CB 0.169 30.650 30.300 0.301 0.000 1.078 43 R HN 0.175 nan 8.270 nan 0.000 0.516 44 N N 0.914 119.671 118.700 0.096 0.000 2.372 44 N HA 0.116 4.852 4.740 -0.007 0.000 0.291 44 N C 0.193 175.676 175.510 -0.044 0.000 1.024 44 N CA -0.188 52.900 53.050 0.062 0.000 0.873 44 N CB 2.162 40.698 38.487 0.082 0.000 1.206 44 N HN 0.026 nan 8.380 nan 0.000 0.486 45 R N 1.877 122.289 120.500 -0.147 0.000 2.093 45 R HA 0.022 4.358 4.340 -0.007 0.000 0.224 45 R C -0.421 175.574 176.300 -0.508 0.000 1.101 45 R CA 1.224 57.085 56.100 -0.400 0.000 0.979 45 R CB 0.230 30.162 30.300 -0.614 0.000 0.877 45 R HN 0.472 nan 8.270 nan 0.000 0.441 46 Y N -0.265 120.047 120.300 0.021 0.000 2.361 46 Y HA 0.326 4.872 4.550 -0.006 0.000 0.337 46 Y C 0.731 176.647 175.900 0.026 0.000 0.965 46 Y CA -1.224 56.891 58.100 0.023 0.000 1.091 46 Y CB 1.514 39.987 38.460 0.021 0.000 1.182 46 Y HN -0.151 nan 8.280 nan 0.000 0.450 47 R N 0.916 121.525 120.500 0.182 0.000 2.103 47 R HA -0.162 4.174 4.340 -0.007 0.000 0.242 47 R C -0.184 176.176 176.300 0.100 0.000 1.142 47 R CA 2.121 58.286 56.100 0.108 0.000 0.960 47 R CB 0.121 30.472 30.300 0.085 0.000 0.858 47 R HN 0.723 nan 8.270 nan 0.000 0.439 48 D N -0.042 120.425 120.400 0.111 0.000 2.395 48 D HA 0.100 4.736 4.640 -0.007 0.000 0.226 48 D C -0.726 175.614 176.300 0.068 0.000 1.146 48 D CA 0.199 54.245 54.000 0.076 0.000 0.830 48 D CB 0.904 41.737 40.800 0.056 0.000 0.958 48 D HN -0.040 nan 8.370 nan 0.000 0.501 49 V N 0.750 120.722 119.914 0.097 0.000 2.445 49 V HA 0.311 4.427 4.120 -0.007 0.000 0.283 49 V C -0.297 175.835 176.094 0.064 0.000 1.014 49 V CA -0.472 61.869 62.300 0.068 0.000 0.852 49 V CB 1.702 33.587 31.823 0.104 0.000 1.021 49 V HN -0.096 nan 8.190 nan 0.000 0.435 50 S N 5.953 121.660 115.700 0.011 0.000 2.599 50 S HA 0.724 5.190 4.470 -0.007 0.000 0.287 50 S C -2.943 171.609 174.600 -0.081 0.000 1.105 50 S CA -1.197 57.020 58.200 0.027 0.000 0.899 50 S CB 2.956 66.194 63.200 0.063 0.000 1.100 50 S HN 0.573 nan 8.310 nan 0.000 0.482 51 P HA 0.407 nan 4.420 nan 0.000 0.290 51 P C -1.002 176.285 177.300 -0.022 0.000 1.276 51 P CA -0.487 62.548 63.100 -0.108 0.000 0.808 51 P CB 0.284 31.971 31.700 -0.023 0.000 0.966 52 F N 1.484 121.457 119.950 0.038 0.000 2.545 52 F HA 0.001 4.524 4.527 -0.007 0.000 0.348 52 F C 1.953 177.735 175.800 -0.030 0.000 1.163 52 F CA 0.380 58.398 58.000 0.029 0.000 1.331 52 F CB -0.379 38.612 39.000 -0.013 0.000 1.138 52 F HN 0.324 nan 8.300 nan 0.000 0.602 53 D N 0.269 120.814 120.400 0.243 0.000 2.117 53 D HA -0.209 4.427 4.640 -0.007 0.000 0.198 53 D C 2.028 178.379 176.300 0.085 0.000 0.982 53 D CA 2.087 56.173 54.000 0.145 0.000 0.828 53 D CB -0.467 40.417 40.800 0.140 0.000 0.967 53 D HN 0.798 nan 8.370 nan 0.000 0.464 54 H N 0.413 119.513 119.070 0.050 0.000 2.456 54 H HA 0.005 4.557 4.556 -0.007 0.000 0.296 54 H C 1.518 176.872 175.328 0.043 0.000 1.079 54 H CA 1.859 57.892 56.048 -0.025 0.000 1.322 54 H CB -0.184 29.450 29.762 -0.213 0.000 1.388 54 H HN 0.058 nan 8.280 nan 0.000 0.538 55 S N 0.328 115.763 115.700 -0.443 0.000 2.603 55 S HA 0.136 4.602 4.470 -0.007 0.000 0.232 55 S C 0.804 175.383 174.600 -0.035 0.000 1.016 55 S CA -0.730 57.374 58.200 -0.161 0.000 0.976 55 S CB -0.009 63.105 63.200 -0.143 0.000 0.921 55 S HN 0.634 nan 8.310 nan 0.000 0.516 56 R N 1.198 121.683 120.500 -0.025 0.000 2.734 56 R HA 0.285 4.621 4.340 -0.007 0.000 0.266 56 R C -0.383 175.904 176.300 -0.021 0.000 1.044 56 R CA -0.431 55.662 56.100 -0.013 0.000 1.128 56 R CB 0.140 30.461 30.300 0.035 0.000 1.010 56 R HN 0.132 nan 8.270 nan 0.000 0.461 57 I N 2.507 123.037 120.570 -0.067 0.000 2.371 57 I HA 0.155 4.320 4.170 -0.007 0.000 0.290 57 I C 0.310 176.381 176.117 -0.078 0.000 1.028 57 I CA -0.385 60.871 61.300 -0.073 0.000 1.345 57 I CB 1.167 39.096 38.000 -0.119 0.000 1.407 57 I HN 0.632 nan 8.210 nan 0.000 0.501 58 K N 6.829 127.221 120.400 -0.015 0.000 2.211 58 K HA 0.507 4.823 4.320 -0.007 0.000 0.275 58 K C -0.587 176.029 176.600 0.025 0.000 1.024 58 K CA -0.679 55.618 56.287 0.017 0.000 0.887 58 K CB 1.623 34.167 32.500 0.075 0.000 1.084 58 K HN 0.420 nan 8.250 nan 0.000 0.463 59 L N 3.615 124.826 121.223 -0.020 0.000 2.380 59 L HA 0.112 4.448 4.340 -0.007 0.000 0.273 59 L C 0.648 177.587 176.870 0.117 0.000 1.138 59 L CA -0.237 54.583 54.840 -0.033 0.000 0.832 59 L CB 0.177 42.186 42.059 -0.084 0.000 1.124 59 L HN 0.604 nan 8.230 nan 0.000 0.454 60 H N 3.029 122.103 119.070 0.006 0.000 3.268 60 H HA 0.060 4.612 4.556 -0.007 0.000 0.213 60 H C -0.020 175.320 175.328 0.021 0.000 1.858 60 H CA -0.219 55.842 56.048 0.020 0.000 1.386 60 H CB 0.056 29.843 29.762 0.041 0.000 1.734 60 H HN 0.495 nan 8.280 nan 0.000 0.612 61 Q N 1.832 121.704 119.800 0.119 0.000 2.365 61 Q HA 0.065 4.401 4.340 -0.007 0.000 0.269 61 Q C 0.985 177.014 176.000 0.047 0.000 1.061 61 Q CA -0.865 54.978 55.803 0.067 0.000 0.816 61 Q CB 1.543 30.299 28.738 0.029 0.000 1.325 61 Q HN 0.529 nan 8.270 nan 0.000 0.446 62 E N 2.848 123.074 120.200 0.042 0.000 2.023 62 E HA -0.272 4.074 4.350 -0.007 0.000 0.196 62 E C 0.480 177.096 176.600 0.027 0.000 1.003 62 E CA 1.951 58.370 56.400 0.032 0.000 0.809 62 E CB -0.179 29.540 29.700 0.032 0.000 0.755 62 E HN 0.818 nan 8.360 nan 0.000 0.449 63 D N 1.242 121.659 120.400 0.028 0.000 2.084 63 D HA -0.082 4.554 4.640 -0.007 0.000 0.199 63 D C 0.223 176.534 176.300 0.020 0.000 0.981 63 D CA 1.029 55.044 54.000 0.025 0.000 0.841 63 D CB 0.135 40.955 40.800 0.033 0.000 0.997 63 D HN 0.022 nan 8.370 nan 0.000 0.454 64 N N -0.478 118.227 118.700 0.008 0.000 2.500 64 N HA 0.096 4.831 4.740 -0.007 0.000 0.291 64 N C -1.350 174.148 175.510 -0.019 0.000 1.092 64 N CA -0.409 52.644 53.050 0.005 0.000 0.890 64 N CB 1.643 40.132 38.487 0.002 0.000 1.466 64 N HN 0.019 nan 8.380 nan 0.000 0.507 65 D N 1.879 122.290 120.400 0.019 0.000 2.325 65 D HA -0.024 4.611 4.640 -0.007 0.000 0.225 65 D C -0.084 176.217 176.300 0.003 0.000 1.096 65 D CA -0.017 53.987 54.000 0.008 0.000 0.844 65 D CB -0.509 40.317 40.800 0.043 0.000 0.925 65 D HN 0.401 nan 8.370 nan 0.000 0.513 66 Y N 0.866 121.105 120.300 -0.103 0.000 2.304 66 Y HA 0.493 5.039 4.550 -0.007 0.000 0.328 66 Y C -0.626 175.198 175.900 -0.127 0.000 1.123 66 Y CA -0.936 57.110 58.100 -0.091 0.000 1.218 66 Y CB 0.653 39.077 38.460 -0.060 0.000 1.207 66 Y HN 0.003 nan 8.280 nan 0.000 0.495 67 I N 6.024 125.928 120.570 -1.111 0.000 2.752 67 I HA 0.247 4.413 4.170 -0.007 0.000 0.295 67 I C -1.365 174.134 176.117 -1.030 0.000 1.219 67 I CA -0.884 59.918 61.300 -0.829 0.000 1.030 67 I CB 1.691 39.463 38.000 -0.381 0.000 1.259 67 I HN 0.653 nan 8.210 nan 0.000 0.423 68 N N 6.289 124.624 118.700 -0.608 0.000 2.549 68 N HA 0.478 5.214 4.740 -0.007 0.000 0.267 68 N C -1.200 174.191 175.510 -0.199 0.000 1.182 68 N CA 0.262 53.136 53.050 -0.294 0.000 1.019 68 N CB 0.280 38.737 38.487 -0.048 0.000 1.380 68 N HN 0.661 nan 8.380 nan 0.000 0.505 69 A N 1.599 124.294 122.820 -0.209 0.000 2.566 69 A HA 0.627 4.943 4.320 -0.007 0.000 0.297 69 A C -0.998 176.525 177.584 -0.102 0.000 1.059 69 A CA -0.656 51.299 52.037 -0.137 0.000 0.691 69 A CB 1.147 20.050 19.000 -0.161 0.000 1.282 69 A HN 0.347 nan 8.150 nan 0.000 0.401 70 S N 0.547 116.213 115.700 -0.056 0.000 2.513 70 S HA 0.635 5.100 4.470 -0.007 0.000 0.299 70 S C -0.932 173.675 174.600 0.012 0.000 1.087 70 S CA -0.516 57.674 58.200 -0.017 0.000 1.012 70 S CB 1.583 64.781 63.200 -0.002 0.000 1.044 70 S HN 1.052 nan 8.310 nan 0.000 0.485 71 L N 3.905 125.143 121.223 0.026 0.000 2.261 71 L HA 0.484 4.820 4.340 -0.007 0.000 0.289 71 L C -1.068 175.783 176.870 -0.032 0.000 1.059 71 L CA -0.271 54.570 54.840 0.001 0.000 0.816 71 L CB 0.096 42.148 42.059 -0.011 0.000 1.191 71 L HN 0.509 nan 8.230 nan 0.000 0.431 72 I N 5.547 126.085 120.570 -0.053 0.000 2.281 72 I HA 0.214 4.380 4.170 -0.007 0.000 0.293 72 I C 0.272 176.156 176.117 -0.388 0.000 1.085 72 I CA -0.072 61.103 61.300 -0.209 0.000 1.257 72 I CB 0.273 38.319 38.000 0.077 0.000 1.430 72 I HN 0.644 nan 8.210 nan 0.000 0.489 73 K N 7.408 127.257 120.400 -0.919 0.000 2.300 73 K HA 0.339 4.655 4.320 -0.007 0.000 0.264 73 K C -0.483 175.835 176.600 -0.471 0.000 1.083 73 K CA -0.648 55.310 56.287 -0.549 0.000 0.958 73 K CB 0.600 32.878 32.500 -0.370 0.000 1.318 73 K HN 0.330 nan 8.250 nan 0.000 0.448 74 M N 3.895 123.375 119.600 -0.200 0.000 2.319 74 M HA 0.046 4.521 4.480 -0.007 0.000 0.343 74 M C 1.025 177.313 176.300 -0.020 0.000 1.364 74 M CA 0.280 55.553 55.300 -0.044 0.000 1.292 74 M CB 0.297 32.929 32.600 0.053 0.000 1.432 74 M HN 0.704 nan 8.290 nan 0.000 0.448 75 E N 2.651 122.861 120.200 0.018 0.000 2.033 75 E HA -0.242 4.104 4.350 -0.007 0.000 0.199 75 E C 1.409 178.023 176.600 0.023 0.000 1.011 75 E CA 1.806 58.222 56.400 0.027 0.000 0.815 75 E CB 0.248 29.988 29.700 0.067 0.000 0.755 75 E HN 0.743 nan 8.360 nan 0.000 0.451 76 E N -0.489 119.736 120.200 0.040 0.000 2.051 76 E HA -0.192 4.153 4.350 -0.007 0.000 0.192 76 E C 1.909 178.521 176.600 0.020 0.000 0.991 76 E CA 0.949 57.369 56.400 0.033 0.000 0.799 76 E CB -0.111 29.616 29.700 0.045 0.000 0.748 76 E HN 0.322 nan 8.360 nan 0.000 0.449 77 A N 0.226 123.061 122.820 0.024 0.000 2.015 77 A HA -0.142 4.174 4.320 -0.007 0.000 0.219 77 A C 0.889 178.464 177.584 -0.015 0.000 1.163 77 A CA 1.090 53.136 52.037 0.014 0.000 0.646 77 A CB -0.140 18.882 19.000 0.037 0.000 0.806 77 A HN 0.435 nan 8.150 nan 0.000 0.448 78 Q N -1.992 117.792 119.800 -0.026 0.000 2.481 78 Q HA -0.188 4.148 4.340 -0.007 0.000 0.283 78 Q C -0.063 175.881 176.000 -0.093 0.000 1.292 78 Q CA 1.036 56.808 55.803 -0.051 0.000 0.819 78 Q CB -1.365 27.349 28.738 -0.040 0.000 1.202 78 Q HN 0.783 nan 8.270 nan 0.000 0.446 79 R N -0.229 120.193 120.500 -0.130 0.000 2.651 79 R HA 0.667 5.003 4.340 -0.007 0.000 0.278 79 R C -1.362 174.732 176.300 -0.342 0.000 1.010 79 R CA -0.375 55.574 56.100 -0.252 0.000 0.896 79 R CB 1.967 32.090 30.300 -0.296 0.000 1.211 79 R HN 0.049 nan 8.270 nan 0.000 0.456 80 S N 1.713 117.153 115.700 -0.434 0.000 2.566 80 S HA 0.659 5.125 4.470 -0.007 0.000 0.298 80 S C -1.734 172.564 174.600 -0.503 0.000 1.083 80 S CA -0.494 57.490 58.200 -0.360 0.000 0.978 80 S CB 1.142 64.223 63.200 -0.199 0.000 1.073 80 S HN 0.440 nan 8.310 nan 0.000 0.491 81 Y N 0.182 120.451 120.300 -0.052 0.000 2.553 81 Y HA 0.592 5.138 4.550 -0.007 0.000 0.347 81 Y C -0.393 175.489 175.900 -0.030 0.000 1.019 81 Y CA -0.969 57.126 58.100 -0.009 0.000 1.032 81 Y CB 1.030 39.517 38.460 0.043 0.000 1.284 81 Y HN 0.431 nan 8.280 nan 0.000 0.466 82 I N 3.802 124.454 120.570 0.135 0.000 2.355 82 I HA 0.277 4.443 4.170 -0.007 0.000 0.288 82 I C -1.299 174.852 176.117 0.058 0.000 0.999 82 I CA -0.632 60.695 61.300 0.045 0.000 1.163 82 I CB 1.010 38.987 38.000 -0.037 0.000 1.316 82 I HN 0.307 nan 8.210 nan 0.000 0.454 83 L N 6.233 127.484 121.223 0.046 0.000 2.282 83 L HA 0.580 4.916 4.340 -0.007 0.000 0.288 83 L C 0.192 177.066 176.870 0.006 0.000 1.033 83 L CA 0.196 55.057 54.840 0.035 0.000 0.807 83 L CB 1.668 43.744 42.059 0.027 0.000 1.209 83 L HN 0.507 nan 8.230 nan 0.000 0.423 84 T N 1.644 116.212 114.554 0.024 0.000 2.841 84 T HA 0.501 4.847 4.350 -0.007 0.000 0.296 84 T C -0.963 173.740 174.700 0.005 0.000 1.166 84 T CA -0.674 61.421 62.100 -0.008 0.000 1.007 84 T CB 1.347 70.202 68.868 -0.022 0.000 1.253 84 T HN 0.648 nan 8.240 nan 0.000 0.511 85 Q N 0.968 120.743 119.800 -0.043 0.000 2.317 85 Q HA 0.591 4.927 4.340 -0.007 0.000 0.229 85 Q C 0.548 176.437 176.000 -0.185 0.000 0.984 85 Q CA -0.896 54.878 55.803 -0.049 0.000 0.911 85 Q CB 0.207 28.914 28.738 -0.051 0.000 1.217 85 Q HN 0.750 nan 8.270 nan 0.000 0.501 86 G N 2.273 110.977 108.800 -0.160 0.000 2.343 86 G HA2 0.241 4.196 3.960 -0.007 0.000 0.254 86 G HA3 0.241 4.196 3.960 -0.007 0.000 0.254 86 G C -2.153 172.515 174.900 -0.388 0.000 1.277 86 G CA -0.919 43.968 45.100 -0.354 0.000 0.909 86 G HN 0.567 nan 8.290 nan 0.000 0.502 87 P HA 0.035 nan 4.420 nan 0.000 0.267 87 P C 0.122 177.279 177.300 -0.239 0.000 1.200 87 P CA 0.048 62.885 63.100 -0.438 0.000 0.772 87 P CB 1.179 32.458 31.700 -0.703 0.000 0.855 88 L N 3.987 125.115 121.223 -0.159 0.000 2.431 88 L HA 0.280 4.616 4.340 -0.007 0.000 0.260 88 L C -1.096 175.734 176.870 -0.066 0.000 1.098 88 L CA -2.155 52.625 54.840 -0.100 0.000 0.800 88 L CB 0.345 42.357 42.059 -0.078 0.000 1.210 88 L HN 0.189 nan 8.230 nan 0.000 0.465 89 P HA -0.135 nan 4.420 nan 0.000 0.219 89 P C 0.466 177.757 177.300 -0.014 0.000 1.146 89 P CA 1.133 64.226 63.100 -0.013 0.000 0.808 89 P CB 0.023 31.716 31.700 -0.012 0.000 0.779 90 N N -2.072 116.606 118.700 -0.036 0.000 2.236 90 N HA 0.010 4.746 4.740 -0.007 0.000 0.196 90 N C 0.656 176.062 175.510 -0.174 0.000 1.114 90 N CA 0.753 53.768 53.050 -0.059 0.000 0.859 90 N CB -0.715 37.764 38.487 -0.013 0.000 0.982 90 N HN 0.134 nan 8.380 nan 0.000 0.493 91 T N -4.147 110.312 114.554 -0.158 0.000 3.084 91 T HA 0.226 4.572 4.350 -0.007 0.000 0.270 91 T C 1.437 176.009 174.700 -0.214 0.000 1.008 91 T CA -0.246 61.718 62.100 -0.227 0.000 0.900 91 T CB -0.909 67.961 68.868 0.003 0.000 1.084 91 T HN 0.095 nan 8.240 nan 0.000 0.538 92 C N 1.550 120.754 119.300 -0.159 0.000 2.435 92 C HA 0.189 4.644 4.460 -0.007 0.000 0.279 92 C C 3.025 177.843 174.990 -0.286 0.000 1.321 92 C CA 0.829 59.762 59.018 -0.143 0.000 1.752 92 C CB -1.326 26.490 27.740 0.127 0.000 1.959 92 C HN 0.780 nan 8.230 nan 0.000 0.500 93 G N -0.555 108.108 108.800 -0.228 0.000 2.408 93 G HA2 -0.173 3.783 3.960 -0.007 0.000 0.217 93 G HA3 -0.173 3.783 3.960 -0.007 0.000 0.217 93 G C 1.135 175.993 174.900 -0.070 0.000 1.150 93 G CA 0.685 45.680 45.100 -0.175 0.000 0.776 93 G HN 0.729 nan 8.290 nan 0.000 0.542 94 H N -1.289 117.752 119.070 -0.049 0.000 2.357 94 H HA 0.007 4.559 4.556 -0.007 0.000 0.301 94 H C 2.198 177.443 175.328 -0.139 0.000 1.082 94 H CA 0.918 56.922 56.048 -0.072 0.000 1.342 94 H CB -0.105 29.615 29.762 -0.069 0.000 1.389 94 H HN 0.354 nan 8.280 nan 0.000 0.511 95 F N 0.478 120.279 119.950 -0.249 0.000 2.095 95 F HA -0.252 4.271 4.527 -0.007 0.000 0.298 95 F C 1.580 177.070 175.800 -0.516 0.000 1.104 95 F CA 1.471 59.179 58.000 -0.487 0.000 1.232 95 F CB -0.405 38.129 39.000 -0.777 0.000 0.987 95 F HN 0.114 nan 8.300 nan 0.000 0.475 96 W N 0.781 121.994 121.300 -0.145 0.000 2.467 96 W HA -0.059 4.597 4.660 -0.007 0.000 0.275 96 W C 2.550 179.004 176.519 -0.108 0.000 1.239 96 W CA 1.054 58.297 57.345 -0.170 0.000 1.266 96 W CB -0.438 28.882 29.460 -0.233 0.000 1.112 96 W HN 0.130 nan 8.180 nan 0.000 0.576 97 E N 0.767 121.010 120.200 0.072 0.000 2.077 97 E HA -0.293 4.053 4.350 -0.007 0.000 0.193 97 E C 2.137 178.742 176.600 0.009 0.000 0.989 97 E CA 1.609 58.054 56.400 0.076 0.000 0.800 97 E CB -0.339 29.393 29.700 0.053 0.000 0.746 97 E HN 0.293 nan 8.360 nan 0.000 0.452 98 M N 0.357 119.872 119.600 -0.142 0.000 2.086 98 M HA -0.169 4.307 4.480 -0.007 0.000 0.261 98 M C 2.101 178.269 176.300 -0.220 0.000 1.067 98 M CA 1.445 56.606 55.300 -0.232 0.000 1.116 98 M CB -0.003 32.394 32.600 -0.339 0.000 1.348 98 M HN 0.070 nan 8.290 nan 0.000 0.407 99 V N 0.070 119.819 119.914 -0.276 0.000 2.332 99 V HA -0.322 3.793 4.120 -0.007 0.000 0.248 99 V C 2.138 178.238 176.094 0.010 0.000 1.055 99 V CA 2.261 64.460 62.300 -0.168 0.000 1.038 99 V CB -1.129 30.640 31.823 -0.089 0.000 0.651 99 V HN 0.774 nan 8.190 nan 0.000 0.450 100 W N 1.220 122.497 121.300 -0.038 0.000 2.378 100 W HA -0.129 4.527 4.660 -0.007 0.000 0.313 100 W C 2.337 178.824 176.519 -0.054 0.000 1.197 100 W CA 1.920 59.261 57.345 -0.008 0.000 1.304 100 W CB -0.181 29.295 29.460 0.026 0.000 1.148 100 W HN 0.369 nan 8.180 nan 0.000 0.494 101 E N -0.139 120.111 120.200 0.083 0.000 2.110 101 E HA -0.240 4.106 4.350 -0.007 0.000 0.193 101 E C 1.938 178.438 176.600 -0.166 0.000 0.988 101 E CA 1.024 57.368 56.400 -0.092 0.000 0.804 101 E CB -0.271 29.193 29.700 -0.393 0.000 0.745 101 E HN 0.198 nan 8.360 nan 0.000 0.458 102 Q N 0.337 120.036 119.800 -0.167 0.000 2.444 102 Q HA 0.036 4.372 4.340 -0.007 0.000 0.206 102 Q C 0.042 175.965 176.000 -0.128 0.000 0.948 102 Q CA 0.286 56.010 55.803 -0.133 0.000 0.946 102 Q CB 0.262 28.917 28.738 -0.137 0.000 1.027 102 Q HN 0.214 nan 8.270 nan 0.000 0.513 103 K N 0.344 120.632 120.400 -0.185 0.000 3.129 103 K HA -0.111 4.205 4.320 -0.007 0.000 0.273 103 K C -0.530 175.994 176.600 -0.127 0.000 1.123 103 K CA 0.333 56.498 56.287 -0.203 0.000 0.800 103 K CB -1.847 30.560 32.500 -0.155 0.000 1.238 103 K HN 0.072 nan 8.250 nan 0.000 0.492 104 S N 0.119 115.752 115.700 -0.113 0.000 2.572 104 S HA 0.151 4.617 4.470 -0.007 0.000 0.279 104 S C 1.271 175.816 174.600 -0.092 0.000 1.341 104 S CA -0.307 57.846 58.200 -0.078 0.000 1.043 104 S CB 1.558 64.713 63.200 -0.074 0.000 0.887 104 S HN 0.445 nan 8.310 nan 0.000 0.516 105 R N 1.559 121.979 120.500 -0.133 0.000 2.250 105 R HA 0.287 4.623 4.340 -0.007 0.000 0.194 105 R C 0.622 176.904 176.300 -0.031 0.000 0.927 105 R CA 0.694 56.660 56.100 -0.223 0.000 1.052 105 R CB -0.072 29.814 30.300 -0.691 0.000 1.055 105 R HN 0.664 nan 8.270 nan 0.000 0.537 106 G N -0.540 108.294 108.800 0.056 0.000 2.574 106 G HA2 0.590 4.545 3.960 -0.007 0.000 0.299 106 G HA3 0.590 4.545 3.960 -0.007 0.000 0.299 106 G C -1.736 173.290 174.900 0.211 0.000 1.298 106 G CA -0.513 44.712 45.100 0.208 0.000 0.952 106 G HN -0.003 nan 8.290 nan 0.000 0.477 107 V N 0.803 120.893 119.914 0.293 0.000 2.525 107 V HA 0.446 4.562 4.120 -0.007 0.000 0.299 107 V C -0.485 175.738 176.094 0.215 0.000 1.034 107 V CA -0.655 61.817 62.300 0.287 0.000 0.863 107 V CB 1.748 33.860 31.823 0.482 0.000 0.999 107 V HN 0.579 nan 8.190 nan 0.000 0.423 108 V N 6.142 126.109 119.914 0.089 0.000 2.347 108 V HA 0.501 4.616 4.120 -0.007 0.000 0.280 108 V C -0.065 175.874 176.094 -0.258 0.000 1.021 108 V CA -0.332 61.931 62.300 -0.061 0.000 0.847 108 V CB 1.528 33.167 31.823 -0.305 0.000 0.990 108 V HN 0.904 nan 8.190 nan 0.000 0.444 109 M N 5.934 125.333 119.600 -0.334 0.000 2.167 109 M HA 0.502 4.977 4.480 -0.007 0.000 0.333 109 M C -0.471 175.659 176.300 -0.282 0.000 1.030 109 M CA -0.411 54.528 55.300 -0.603 0.000 0.963 109 M CB 1.154 33.387 32.600 -0.613 0.000 1.589 109 M HN 0.576 nan 8.290 nan 0.000 0.431 110 L N 3.903 124.914 121.223 -0.353 0.000 2.728 110 L HA 0.297 4.632 4.340 -0.007 0.000 0.238 110 L C -0.117 176.667 176.870 -0.143 0.000 1.143 110 L CA -0.302 54.399 54.840 -0.230 0.000 0.937 110 L CB -0.700 41.076 42.059 -0.472 0.000 1.225 110 L HN 0.744 nan 8.230 nan 0.000 0.507 111 N N -0.894 117.779 118.700 -0.046 0.000 2.701 111 N HA 0.558 5.294 4.740 -0.007 0.000 0.290 111 N C -0.604 175.066 175.510 0.266 0.000 1.338 111 N CA -0.989 52.097 53.050 0.059 0.000 0.799 111 N CB 1.212 39.707 38.487 0.014 0.000 1.491 111 N HN -0.130 nan 8.380 nan 0.000 0.540 112 R N -0.387 120.261 120.500 0.248 0.000 2.732 112 R HA 0.424 4.760 4.340 -0.007 0.000 0.278 112 R C 0.537 176.988 176.300 0.251 0.000 0.976 112 R CA -0.985 55.308 56.100 0.322 0.000 0.963 112 R CB 1.832 32.267 30.300 0.226 0.000 1.150 112 R HN 0.389 nan 8.270 nan 0.000 0.478 113 V N 1.503 121.580 119.914 0.271 0.000 2.380 113 V HA -0.197 3.919 4.120 -0.007 0.000 0.251 113 V C 1.048 177.215 176.094 0.123 0.000 1.063 113 V CA 1.700 64.110 62.300 0.183 0.000 1.055 113 V CB -0.261 31.637 31.823 0.125 0.000 0.657 113 V HN 0.644 nan 8.190 nan 0.000 0.455 114 M N 0.162 119.832 119.600 0.117 0.000 2.253 114 M HA 0.443 4.919 4.480 -0.007 0.000 0.314 114 M C -1.252 175.105 176.300 0.095 0.000 1.019 114 M CA -0.162 55.191 55.300 0.089 0.000 0.932 114 M CB 1.676 34.316 32.600 0.067 0.000 1.606 114 M HN 0.174 nan 8.290 nan 0.000 0.430 115 E N 4.210 124.463 120.200 0.090 0.000 2.275 115 E HA 0.330 4.676 4.350 -0.007 0.000 0.270 115 E C -1.077 175.572 176.600 0.081 0.000 0.882 115 E CA -0.871 55.582 56.400 0.089 0.000 0.758 115 E CB 1.826 31.581 29.700 0.092 0.000 1.195 115 E HN 0.686 nan 8.360 nan 0.000 0.419 116 K N 1.113 121.557 120.400 0.074 0.000 3.148 116 K HA -0.277 4.039 4.320 -0.007 0.000 0.267 116 K C 0.684 177.320 176.600 0.059 0.000 0.996 116 K CA 0.579 56.906 56.287 0.066 0.000 0.737 116 K CB -1.673 30.871 32.500 0.073 0.000 1.308 116 K HN 1.108 nan 8.250 nan 0.000 0.470 117 G N -0.673 108.159 108.800 0.054 0.000 2.175 117 G HA2 -0.383 3.573 3.960 -0.007 0.000 0.265 117 G HA3 -0.383 3.573 3.960 -0.007 0.000 0.265 117 G C 0.023 174.951 174.900 0.047 0.000 0.979 117 G CA 0.670 45.797 45.100 0.046 0.000 0.663 117 G HN 0.629 nan 8.290 nan 0.000 0.533 118 S N -1.111 114.624 115.700 0.058 0.000 2.566 118 S HA 0.753 5.219 4.470 -0.007 0.000 0.298 118 S C 0.029 174.666 174.600 0.061 0.000 1.083 118 S CA -0.825 57.411 58.200 0.060 0.000 0.978 118 S CB 1.086 64.331 63.200 0.075 0.000 1.073 118 S HN 0.558 nan 8.310 nan 0.000 0.491 119 L N 4.663 125.915 121.223 0.048 0.000 2.312 119 L HA 0.408 4.744 4.340 -0.007 0.000 0.287 119 L C 0.914 177.811 176.870 0.045 0.000 1.091 119 L CA -0.401 54.465 54.840 0.043 0.000 0.846 119 L CB 0.575 42.647 42.059 0.021 0.000 1.219 119 L HN 0.573 nan 8.230 nan 0.000 0.439 120 K N 1.324 121.767 120.400 0.071 0.000 2.444 120 K HA 0.195 4.511 4.320 -0.007 0.000 0.193 120 K C -0.105 176.530 176.600 0.058 0.000 1.024 120 K CA 0.195 56.531 56.287 0.082 0.000 1.077 120 K CB 0.171 32.740 32.500 0.114 0.000 0.833 120 K HN 0.545 nan 8.250 nan 0.000 0.517 121 C N -0.062 119.272 119.300 0.057 0.000 3.254 121 C HA 0.590 5.045 4.460 -0.007 0.000 0.405 121 C C -0.818 174.211 174.990 0.064 0.000 1.027 121 C CA -1.071 57.982 59.018 0.059 0.000 1.192 121 C CB 0.722 28.565 27.740 0.172 0.000 1.567 121 C HN 0.461 nan 8.230 nan 0.000 0.582 122 A N 3.261 126.102 122.820 0.036 0.000 2.366 122 A HA 0.540 4.856 4.320 -0.007 0.000 0.249 122 A C 0.114 177.741 177.584 0.071 0.000 1.084 122 A CA 0.090 52.147 52.037 0.034 0.000 0.794 122 A CB 0.263 19.272 19.000 0.015 0.000 1.034 122 A HN 1.000 nan 8.150 nan 0.000 0.491 123 Q N 1.071 120.835 119.800 -0.061 0.000 2.664 123 Q HA 0.231 4.567 4.340 -0.007 0.000 0.223 123 Q C -0.115 175.790 176.000 -0.157 0.000 1.298 123 Q CA 0.310 55.927 55.803 -0.309 0.000 0.965 123 Q CB -0.643 27.883 28.738 -0.355 0.000 1.510 123 Q HN 0.712 nan 8.270 nan 0.000 0.567 124 Y N 1.003 121.296 120.300 -0.011 0.000 2.529 124 Y HA 0.275 4.821 4.550 -0.007 0.000 0.290 124 Y C -0.439 175.801 175.900 0.567 0.000 1.177 124 Y CA -1.025 57.231 58.100 0.259 0.000 1.305 124 Y CB -0.292 38.210 38.460 0.070 0.000 1.047 124 Y HN 0.396 nan 8.280 nan 0.000 0.522 125 W N 0.773 122.009 121.300 -0.106 0.000 2.950 125 W HA 0.747 5.403 4.660 -0.007 0.000 0.340 125 W C -3.158 173.302 176.519 -0.097 0.000 1.139 125 W CA -3.327 53.971 57.345 -0.079 0.000 1.188 125 W CB 0.877 30.131 29.460 -0.343 0.000 1.426 125 W HN -0.330 nan 8.180 nan 0.000 0.531 126 P HA 0.049 nan 4.420 nan 0.000 0.271 126 P C -0.282 176.962 177.300 -0.093 0.000 1.220 126 P CA 0.397 63.417 63.100 -0.133 0.000 0.768 126 P CB 1.678 33.342 31.700 -0.062 0.000 0.848 127 Q N 1.332 121.026 119.800 -0.177 0.000 2.392 127 Q HA 0.080 4.416 4.340 -0.007 0.000 0.203 127 Q C 0.187 176.184 176.000 -0.004 0.000 0.917 127 Q CA 0.764 56.528 55.803 -0.065 0.000 0.939 127 Q CB 0.257 28.916 28.738 -0.132 0.000 1.063 127 Q HN 0.477 nan 8.270 nan 0.000 0.516 128 K N -0.257 120.126 120.400 -0.029 0.000 2.443 128 K HA 0.183 4.499 4.320 -0.007 0.000 0.252 128 K C -0.353 176.235 176.600 -0.021 0.000 0.933 128 K CA -0.395 55.881 56.287 -0.020 0.000 0.792 128 K CB 1.852 34.331 32.500 -0.035 0.000 1.185 128 K HN -0.171 nan 8.250 nan 0.000 0.425 129 E N 1.644 121.837 120.200 -0.011 0.000 2.070 129 E HA -0.265 4.081 4.350 -0.007 0.000 0.197 129 E C 1.508 178.091 176.600 -0.029 0.000 1.004 129 E CA 1.788 58.178 56.400 -0.016 0.000 0.805 129 E CB 0.155 29.849 29.700 -0.011 0.000 0.744 129 E HN 0.616 nan 8.360 nan 0.000 0.451 130 E N 0.919 121.101 120.200 -0.030 0.000 2.418 130 E HA -0.133 4.213 4.350 -0.007 0.000 0.197 130 E C 0.067 176.638 176.600 -0.049 0.000 1.026 130 E CA 0.756 57.135 56.400 -0.036 0.000 0.862 130 E CB 0.022 29.704 29.700 -0.031 0.000 0.799 130 E HN 0.096 nan 8.360 nan 0.000 0.518 131 K N 2.661 123.027 120.400 -0.057 0.000 2.499 131 K HA 0.088 4.404 4.320 -0.007 0.000 0.215 131 K C 0.095 176.639 176.600 -0.093 0.000 1.041 131 K CA -0.354 55.888 56.287 -0.075 0.000 1.031 131 K CB 0.900 33.353 32.500 -0.078 0.000 1.479 131 K HN 0.178 nan 8.250 nan 0.000 0.518 132 E N 3.056 123.198 120.200 -0.097 0.000 2.391 132 E HA 0.151 4.497 4.350 -0.007 0.000 0.255 132 E C -0.462 176.032 176.600 -0.176 0.000 1.187 132 E CA -0.097 56.232 56.400 -0.119 0.000 0.941 132 E CB 0.948 30.585 29.700 -0.106 0.000 1.010 132 E HN 0.252 nan 8.360 nan 0.000 0.458 133 M N 1.349 120.805 119.600 -0.240 0.000 2.383 133 M HA 0.461 4.936 4.480 -0.007 0.000 0.325 133 M C -0.480 175.486 176.300 -0.556 0.000 1.092 133 M CA -0.616 54.430 55.300 -0.424 0.000 0.961 133 M CB 1.816 34.108 32.600 -0.513 0.000 1.672 133 M HN 0.387 nan 8.290 nan 0.000 0.438 134 I N 2.852 123.072 120.570 -0.582 0.000 2.418 134 I HA 0.347 4.513 4.170 -0.007 0.000 0.287 134 I C -1.315 174.473 176.117 -0.548 0.000 1.008 134 I CA -0.501 60.531 61.300 -0.445 0.000 1.104 134 I CB 1.401 39.266 38.000 -0.225 0.000 1.264 134 I HN 0.559 nan 8.210 nan 0.000 0.438 135 F N 5.313 125.250 119.950 -0.022 0.000 2.334 135 F HA 0.302 4.825 4.527 -0.007 0.000 0.365 135 F C 1.525 177.321 175.800 -0.006 0.000 1.124 135 F CA -0.477 57.528 58.000 0.008 0.000 1.166 135 F CB 0.356 39.395 39.000 0.064 0.000 1.355 135 F HN 0.508 nan 8.300 nan 0.000 0.532 136 E N 1.398 121.642 120.200 0.072 0.000 2.058 136 E HA -0.247 4.099 4.350 -0.007 0.000 0.194 136 E C 1.737 178.378 176.600 0.068 0.000 0.997 136 E CA 1.727 58.153 56.400 0.043 0.000 0.801 136 E CB -0.051 29.657 29.700 0.013 0.000 0.746 136 E HN 0.690 nan 8.360 nan 0.000 0.450 137 D N 0.355 120.810 120.400 0.092 0.000 2.149 137 D HA -0.157 4.479 4.640 -0.007 0.000 0.198 137 D C 1.772 178.134 176.300 0.104 0.000 0.990 137 D CA 1.937 55.992 54.000 0.092 0.000 0.839 137 D CB -0.565 40.289 40.800 0.091 0.000 0.948 137 D HN 0.256 nan 8.370 nan 0.000 0.460 138 T N -3.685 110.944 114.554 0.124 0.000 3.092 138 T HA 0.098 4.444 4.350 -0.007 0.000 0.258 138 T C 0.611 175.342 174.700 0.052 0.000 1.031 138 T CA -0.104 62.056 62.100 0.100 0.000 0.925 138 T CB -0.711 68.228 68.868 0.118 0.000 1.036 138 T HN 0.307 nan 8.240 nan 0.000 0.544 139 N N 0.682 119.415 118.700 0.054 0.000 2.696 139 N HA -0.138 4.598 4.740 -0.007 0.000 0.256 139 N C -1.406 174.084 175.510 -0.034 0.000 1.031 139 N CA 0.002 53.053 53.050 0.002 0.000 0.730 139 N CB -0.676 37.792 38.487 -0.031 0.000 0.894 139 N HN 0.258 nan 8.380 nan 0.000 0.544 140 L N 1.216 122.469 121.223 0.050 0.000 2.388 140 L HA 0.517 4.852 4.340 -0.007 0.000 0.264 140 L C 0.019 176.940 176.870 0.086 0.000 0.998 140 L CA -0.354 54.511 54.840 0.040 0.000 0.817 140 L CB 1.767 43.914 42.059 0.146 0.000 1.338 140 L HN 0.142 nan 8.230 nan 0.000 0.414 141 K N 2.263 122.658 120.400 -0.008 0.000 2.324 141 K HA 0.761 5.077 4.320 -0.007 0.000 0.253 141 K C -1.892 174.666 176.600 -0.071 0.000 0.932 141 K CA -0.654 55.595 56.287 -0.062 0.000 0.799 141 K CB 1.966 34.414 32.500 -0.086 0.000 1.154 141 K HN 0.451 nan 8.250 nan 0.000 0.425 142 L N 2.681 123.833 121.223 -0.118 0.000 2.381 142 L HA 0.523 4.859 4.340 -0.007 0.000 0.274 142 L C -1.508 175.281 176.870 -0.135 0.000 0.988 142 L CA 0.133 54.875 54.840 -0.163 0.000 0.824 142 L CB 2.298 44.221 42.059 -0.226 0.000 1.263 142 L HN 0.680 nan 8.230 nan 0.000 0.410 143 T N 5.217 119.707 114.554 -0.107 0.000 2.848 143 T HA 0.457 4.803 4.350 -0.007 0.000 0.285 143 T C -0.982 173.691 174.700 -0.045 0.000 0.995 143 T CA -0.390 61.668 62.100 -0.070 0.000 0.970 143 T CB 1.505 70.341 68.868 -0.054 0.000 0.976 143 T HN 0.539 nan 8.240 nan 0.000 0.441 144 L N 4.745 125.957 121.223 -0.019 0.000 2.361 144 L HA 0.337 4.673 4.340 -0.007 0.000 0.278 144 L C 0.540 177.409 176.870 -0.002 0.000 1.113 144 L CA 0.074 54.919 54.840 0.009 0.000 0.849 144 L CB -0.078 42.008 42.059 0.045 0.000 1.155 144 L HN 0.601 nan 8.230 nan 0.000 0.452 145 I N 2.431 122.998 120.570 -0.004 0.000 2.927 145 I HA 0.178 4.344 4.170 -0.007 0.000 0.268 145 I C 0.756 176.872 176.117 -0.002 0.000 1.153 145 I CA 1.042 62.338 61.300 -0.006 0.000 1.459 145 I CB -0.845 37.150 38.000 -0.007 0.000 1.149 145 I HN 0.813 nan 8.210 nan 0.000 0.443 146 S N 0.682 116.381 115.700 -0.001 0.000 2.627 146 S HA 0.529 4.994 4.470 -0.007 0.000 0.268 146 S C -1.131 173.468 174.600 -0.002 0.000 1.130 146 S CA -0.930 57.270 58.200 -0.001 0.000 0.819 146 S CB 2.280 65.477 63.200 -0.005 0.000 1.100 146 S HN 0.292 nan 8.310 nan 0.000 0.465 147 E N 0.018 120.216 120.200 -0.002 0.000 2.352 147 E HA 0.552 4.898 4.350 -0.007 0.000 0.280 147 E C -2.252 174.335 176.600 -0.022 0.000 0.930 147 E CA -0.722 55.674 56.400 -0.008 0.000 0.765 147 E CB 1.869 31.584 29.700 0.023 0.000 1.219 147 E HN 0.434 nan 8.360 nan 0.000 0.434 148 D N 3.552 123.926 120.400 -0.043 0.000 2.464 148 D HA 0.319 4.955 4.640 -0.007 0.000 0.243 148 D C -0.805 175.422 176.300 -0.121 0.000 1.104 148 D CA -0.494 53.467 54.000 -0.065 0.000 0.883 148 D CB 0.606 41.374 40.800 -0.053 0.000 1.050 148 D HN 0.487 nan 8.370 nan 0.000 0.524 149 I N 4.017 124.520 120.570 -0.111 0.000 2.396 149 I HA 0.144 4.310 4.170 -0.007 0.000 0.289 149 I C 0.939 176.921 176.117 -0.224 0.000 1.056 149 I CA -0.337 60.871 61.300 -0.153 0.000 1.365 149 I CB 0.531 38.481 38.000 -0.084 0.000 1.407 149 I HN 0.024 nan 8.210 nan 0.000 0.509 150 K N 3.300 123.465 120.400 -0.392 0.000 2.393 150 K HA 0.342 4.658 4.320 -0.007 0.000 0.241 150 K C 1.125 177.564 176.600 -0.270 0.000 1.055 150 K CA -0.470 55.553 56.287 -0.440 0.000 0.951 150 K CB 1.050 32.959 32.500 -0.986 0.000 1.285 150 K HN 0.552 nan 8.250 nan 0.000 0.500 151 S N -0.287 115.341 115.700 -0.121 0.000 2.383 151 S HA -0.171 4.295 4.470 -0.007 0.000 0.227 151 S C 1.438 176.097 174.600 0.098 0.000 1.026 151 S CA 1.537 59.762 58.200 0.042 0.000 0.981 151 S CB -0.351 62.951 63.200 0.170 0.000 0.818 151 S HN 0.643 nan 8.310 nan 0.000 0.472 152 Y N -0.141 120.120 120.300 -0.065 0.000 2.626 152 Y HA 0.581 5.127 4.550 -0.007 0.000 0.248 152 Y C -0.227 175.582 175.900 -0.153 0.000 1.147 152 Y CA -1.857 56.183 58.100 -0.101 0.000 1.219 152 Y CB -0.428 37.965 38.460 -0.111 0.000 1.279 152 Y HN 0.393 nan 8.280 nan 0.000 0.541 153 Y N -2.034 117.900 120.300 -0.610 0.000 2.592 153 Y HA 0.802 5.348 4.550 -0.007 0.000 0.334 153 Y C -1.429 174.338 175.900 -0.222 0.000 1.136 153 Y CA -1.832 55.984 58.100 -0.474 0.000 1.042 153 Y CB 1.178 39.320 38.460 -0.529 0.000 1.325 153 Y HN -0.085 nan 8.280 nan 0.000 0.457 154 T N 2.784 117.300 114.554 -0.063 0.000 2.876 154 T HA 0.646 4.992 4.350 -0.007 0.000 0.289 154 T C -1.349 173.389 174.700 0.065 0.000 1.014 154 T CA -0.741 61.307 62.100 -0.086 0.000 0.986 154 T CB 1.797 70.640 68.868 -0.041 0.000 1.021 154 T HN 0.608 nan 8.240 nan 0.000 0.458 155 V N 4.070 123.977 119.914 -0.012 0.000 2.409 155 V HA 0.544 4.660 4.120 -0.007 0.000 0.291 155 V C -0.041 175.987 176.094 -0.112 0.000 1.020 155 V CA -0.841 61.409 62.300 -0.083 0.000 0.848 155 V CB 1.457 33.254 31.823 -0.043 0.000 0.990 155 V HN 0.713 nan 8.190 nan 0.000 0.430 156 R N 3.225 123.639 120.500 -0.142 0.000 2.778 156 R HA 0.604 4.940 4.340 -0.007 0.000 0.277 156 R C -0.814 175.422 176.300 -0.106 0.000 0.977 156 R CA -0.782 55.270 56.100 -0.079 0.000 0.950 156 R CB 2.426 32.704 30.300 -0.038 0.000 1.165 156 R HN 0.702 nan 8.270 nan 0.000 0.474 157 Q N 3.084 122.847 119.800 -0.061 0.000 2.333 157 Q HA 0.422 4.758 4.340 -0.007 0.000 0.265 157 Q C -1.388 174.596 176.000 -0.026 0.000 0.989 157 Q CA -0.455 55.319 55.803 -0.048 0.000 0.842 157 Q CB 1.028 29.747 28.738 -0.033 0.000 1.262 157 Q HN 0.494 nan 8.270 nan 0.000 0.451 158 L N 2.509 123.720 121.223 -0.020 0.000 2.341 158 L HA 0.574 4.910 4.340 -0.007 0.000 0.267 158 L C -0.531 176.326 176.870 -0.023 0.000 1.009 158 L CA -0.816 54.006 54.840 -0.029 0.000 0.819 158 L CB 2.180 44.209 42.059 -0.049 0.000 1.323 158 L HN 0.640 nan 8.230 nan 0.000 0.425 159 E N 2.229 122.407 120.200 -0.036 0.000 2.155 159 E HA 0.414 4.760 4.350 -0.007 0.000 0.264 159 E C -1.665 174.918 176.600 -0.028 0.000 0.886 159 E CA -0.802 55.593 56.400 -0.010 0.000 0.752 159 E CB 1.801 31.499 29.700 -0.003 0.000 1.133 159 E HN 0.371 nan 8.360 nan 0.000 0.414 160 L N 4.243 125.485 121.223 0.032 0.000 2.282 160 L HA 0.441 4.777 4.340 -0.007 0.000 0.288 160 L C -0.840 176.117 176.870 0.146 0.000 1.033 160 L CA -0.102 54.770 54.840 0.053 0.000 0.807 160 L CB 1.460 43.616 42.059 0.163 0.000 1.209 160 L HN 0.630 nan 8.230 nan 0.000 0.423 161 E N 3.450 123.653 120.200 0.006 0.000 2.210 161 E HA 0.237 4.583 4.350 -0.007 0.000 0.266 161 E C -1.077 175.339 176.600 -0.307 0.000 0.883 161 E CA -0.775 55.581 56.400 -0.074 0.000 0.761 161 E CB 1.221 30.891 29.700 -0.050 0.000 1.156 161 E HN 0.596 nan 8.360 nan 0.000 0.412 162 N N 5.337 123.685 118.700 -0.587 0.000 2.555 162 N HA 0.035 4.771 4.740 -0.007 0.000 0.244 162 N C 0.605 175.919 175.510 -0.327 0.000 1.114 162 N CA -0.146 52.459 53.050 -0.742 0.000 0.963 162 N CB 0.524 38.303 38.487 -1.181 0.000 1.276 162 N HN 0.554 nan 8.380 nan 0.000 0.510 163 L N 2.644 123.735 121.223 -0.219 0.000 2.189 163 L HA -0.146 4.190 4.340 -0.007 0.000 0.214 163 L C 2.072 178.883 176.870 -0.099 0.000 1.097 163 L CA 1.499 56.265 54.840 -0.124 0.000 0.764 163 L CB -0.973 41.032 42.059 -0.090 0.000 0.900 163 L HN 0.501 nan 8.230 nan 0.000 0.436 164 T N -1.767 112.716 114.554 -0.119 0.000 2.777 164 T HA -0.121 4.224 4.350 -0.007 0.000 0.266 164 T C 1.662 176.333 174.700 -0.048 0.000 1.040 164 T CA 1.811 63.867 62.100 -0.073 0.000 1.141 164 T CB -0.209 68.616 68.868 -0.071 0.000 0.868 164 T HN 0.572 nan 8.240 nan 0.000 0.444 165 T N -1.577 112.942 114.554 -0.059 0.000 3.001 165 T HA 0.251 4.597 4.350 -0.007 0.000 0.251 165 T C 0.985 175.687 174.700 0.003 0.000 1.040 165 T CA 0.161 62.258 62.100 -0.003 0.000 0.985 165 T CB 0.009 68.906 68.868 0.049 0.000 1.011 165 T HN 0.334 nan 8.240 nan 0.000 0.509 166 Q N 0.223 120.002 119.800 -0.034 0.000 2.424 166 Q HA -0.180 4.156 4.340 -0.007 0.000 0.234 166 Q C -0.091 175.929 176.000 0.032 0.000 0.748 166 Q CA 0.853 56.647 55.803 -0.015 0.000 1.286 166 Q CB -1.170 27.567 28.738 -0.002 0.000 1.494 166 Q HN 0.858 nan 8.270 nan 0.000 0.683 167 E N 0.758 121.007 120.200 0.082 0.000 2.349 167 E HA 0.339 4.685 4.350 -0.007 0.000 0.265 167 E C -0.147 176.615 176.600 0.270 0.000 1.064 167 E CA 0.647 57.174 56.400 0.213 0.000 0.886 167 E CB 0.877 30.807 29.700 0.382 0.000 1.036 167 E HN 0.224 nan 8.360 nan 0.000 0.413 168 T N 1.463 116.178 114.554 0.268 0.000 2.900 168 T HA 0.662 5.008 4.350 -0.007 0.000 0.295 168 T C -0.536 174.304 174.700 0.233 0.000 1.044 168 T CA -0.948 61.303 62.100 0.251 0.000 0.995 168 T CB 1.493 70.433 68.868 0.120 0.000 1.072 168 T HN 0.493 nan 8.240 nan 0.000 0.473 169 R N 0.794 121.434 120.500 0.235 0.000 2.725 169 R HA 0.473 4.809 4.340 -0.007 0.000 0.277 169 R C -1.042 175.306 176.300 0.080 0.000 0.987 169 R CA -0.897 55.267 56.100 0.105 0.000 0.901 169 R CB 2.416 32.721 30.300 0.007 0.000 1.207 169 R HN 0.833 nan 8.270 nan 0.000 0.463 170 E N 3.365 123.586 120.200 0.034 0.000 2.200 170 E HA 0.229 4.575 4.350 -0.007 0.000 0.283 170 E C -0.664 175.947 176.600 0.019 0.000 1.015 170 E CA -0.466 55.948 56.400 0.024 0.000 0.819 170 E CB 0.750 30.457 29.700 0.012 0.000 1.081 170 E HN 0.277 nan 8.360 nan 0.000 0.397 171 I N 5.705 126.301 120.570 0.044 0.000 2.433 171 I HA 0.281 4.447 4.170 -0.007 0.000 0.292 171 I C -0.188 175.961 176.117 0.054 0.000 1.001 171 I CA -0.794 60.558 61.300 0.086 0.000 1.119 171 I CB 1.300 39.428 38.000 0.213 0.000 1.289 171 I HN 0.577 nan 8.210 nan 0.000 0.438 172 L N 5.559 126.799 121.223 0.028 0.000 2.275 172 L HA 0.391 4.727 4.340 -0.007 0.000 0.288 172 L C 0.148 176.919 176.870 -0.165 0.000 1.046 172 L CA -0.436 54.321 54.840 -0.139 0.000 0.805 172 L CB 1.011 42.967 42.059 -0.172 0.000 1.193 172 L HN 0.517 nan 8.230 nan 0.000 0.426 173 H N 3.982 122.813 119.070 -0.400 0.000 2.541 173 H HA 0.344 4.896 4.556 -0.007 0.000 0.316 173 H C -1.440 173.602 175.328 -0.477 0.000 1.043 173 H CA -0.638 55.234 56.048 -0.293 0.000 1.232 173 H CB 1.011 30.620 29.762 -0.255 0.000 1.406 173 H HN 0.366 nan 8.280 nan 0.000 0.469 174 F N 4.401 124.251 119.950 -0.167 0.000 2.332 174 F HA 0.168 4.691 4.527 -0.007 0.000 0.368 174 F C 0.391 176.232 175.800 0.068 0.000 1.110 174 F CA -0.530 57.463 58.000 -0.011 0.000 1.087 174 F CB 0.595 39.520 39.000 -0.124 0.000 1.235 174 F HN 0.546 nan 8.300 nan 0.000 0.470 175 H N 3.683 122.807 119.070 0.090 0.000 2.623 175 H HA 0.206 4.758 4.556 -0.007 0.000 0.299 175 H C -1.306 174.087 175.328 0.108 0.000 1.052 175 H CA -0.893 55.137 56.048 -0.031 0.000 1.231 175 H CB 0.664 30.317 29.762 -0.181 0.000 1.389 175 H HN 0.599 nan 8.280 nan 0.000 0.469 176 Y N 5.025 125.329 120.300 0.007 0.000 2.452 176 Y HA 0.031 4.577 4.550 -0.007 0.000 0.348 176 Y C 1.095 176.957 175.900 -0.062 0.000 0.985 176 Y CA -0.174 57.752 58.100 -0.291 0.000 1.214 176 Y CB 0.902 38.952 38.460 -0.684 0.000 1.136 176 Y HN 0.710 nan 8.280 nan 0.000 0.523 177 T N -1.362 113.168 114.554 -0.039 0.000 3.086 177 T HA 0.016 4.362 4.350 -0.007 0.000 0.250 177 T C 0.746 175.549 174.700 0.172 0.000 1.074 177 T CA 0.585 62.672 62.100 -0.022 0.000 0.988 177 T CB -0.356 68.377 68.868 -0.225 0.000 0.988 177 T HN 0.610 nan 8.240 nan 0.000 0.530 178 T N -1.922 112.841 114.554 0.349 0.000 3.355 178 T HA 0.294 4.640 4.350 -0.007 0.000 0.276 178 T C -0.840 174.154 174.700 0.489 0.000 1.003 178 T CA -0.803 61.509 62.100 0.354 0.000 0.943 178 T CB -0.425 68.597 68.868 0.256 0.000 1.158 178 T HN 0.375 nan 8.240 nan 0.000 0.513 179 W N 3.563 124.990 121.300 0.211 0.000 2.363 179 W HA 0.509 5.164 4.660 -0.007 0.000 0.314 179 W C -3.173 173.317 176.519 -0.048 0.000 0.994 179 W CA -3.472 53.846 57.345 -0.045 0.000 1.449 179 W CB 1.170 30.421 29.460 -0.348 0.000 1.248 179 W HN 0.092 nan 8.180 nan 0.000 0.409 180 P HA -0.085 nan 4.420 nan 0.000 0.266 180 P C -0.215 177.146 177.300 0.102 0.000 1.195 180 P CA 0.500 63.709 63.100 0.182 0.000 0.768 180 P CB 0.732 32.519 31.700 0.146 0.000 0.838 181 D N 2.026 122.451 120.400 0.041 0.000 2.458 181 D HA -0.006 4.629 4.640 -0.007 0.000 0.243 181 D C 0.129 176.481 176.300 0.087 0.000 1.146 181 D CA 0.368 54.339 54.000 -0.050 0.000 0.877 181 D CB -0.334 40.477 40.800 0.019 0.000 1.176 181 D HN 0.310 nan 8.370 nan 0.000 0.461 182 F N 0.215 120.112 119.950 -0.087 0.000 2.973 182 F HA -0.185 4.338 4.527 -0.007 0.000 0.299 182 F C 1.006 176.791 175.800 -0.024 0.000 0.737 182 F CA 1.100 59.062 58.000 -0.063 0.000 1.151 182 F CB -1.499 37.470 39.000 -0.051 0.000 1.440 182 F HN 0.402 nan 8.300 nan 0.000 0.367 183 G N -0.677 108.213 108.800 0.151 0.000 2.938 183 G HA2 0.743 4.698 3.960 -0.007 0.000 0.258 183 G HA3 0.743 4.698 3.960 -0.007 0.000 0.258 183 G C -0.622 174.423 174.900 0.243 0.000 1.356 183 G CA -0.075 45.118 45.100 0.156 0.000 1.052 183 G HN 0.691 nan 8.290 nan 0.000 0.550 184 V N -3.118 116.774 119.914 -0.037 0.000 3.001 184 V HA 0.760 4.876 4.120 -0.007 0.000 0.314 184 V C -2.763 172.751 176.094 -0.967 0.000 1.099 184 V CA -2.476 59.497 62.300 -0.545 0.000 0.989 184 V CB 1.659 33.130 31.823 -0.585 0.000 1.040 184 V HN 0.528 nan 8.190 nan 0.000 0.434 185 P HA 0.202 nan 4.420 nan 0.000 0.271 185 P C 0.687 177.674 177.300 -0.522 0.000 1.233 185 P CA 0.006 62.416 63.100 -1.149 0.000 0.789 185 P CB 0.500 31.492 31.700 -1.181 0.000 0.951 186 E N -0.305 119.747 120.200 -0.247 0.000 2.118 186 E HA -0.093 4.252 4.350 -0.007 0.000 0.195 186 E C 0.367 176.926 176.600 -0.069 0.000 0.992 186 E CA 1.236 57.557 56.400 -0.132 0.000 0.804 186 E CB 0.026 29.655 29.700 -0.118 0.000 0.741 186 E HN 0.563 nan 8.360 nan 0.000 0.458 187 S N -2.270 113.414 115.700 -0.026 0.000 2.567 187 S HA 0.217 4.683 4.470 -0.007 0.000 0.270 187 S C -2.692 171.994 174.600 0.143 0.000 1.152 187 S CA -1.284 56.951 58.200 0.058 0.000 0.835 187 S CB 1.837 65.016 63.200 -0.035 0.000 1.115 187 S HN -0.316 nan 8.310 nan 0.000 0.459 188 P HA -0.008 nan 4.420 nan 0.000 0.216 188 P C 1.651 178.829 177.300 -0.204 0.000 1.150 188 P CA 2.145 65.119 63.100 -0.211 0.000 0.837 188 P CB -0.171 31.286 31.700 -0.405 0.000 0.786 189 A N 0.245 122.940 122.820 -0.207 0.000 1.865 189 A HA -0.236 4.080 4.320 -0.007 0.000 0.217 189 A C 2.404 179.908 177.584 -0.133 0.000 1.191 189 A CA 2.738 54.625 52.037 -0.250 0.000 0.623 189 A CB -1.709 17.280 19.000 -0.019 0.000 0.826 189 A HN 0.343 nan 8.150 nan 0.000 0.444 190 S N -1.158 114.500 115.700 -0.071 0.000 2.382 190 S HA -0.174 4.292 4.470 -0.007 0.000 0.228 190 S C 1.827 176.576 174.600 0.248 0.000 1.027 190 S CA 1.461 59.638 58.200 -0.038 0.000 0.991 190 S CB -0.751 62.164 63.200 -0.476 0.000 0.823 190 S HN 0.575 nan 8.310 nan 0.000 0.469 191 F N 2.521 122.526 119.950 0.092 0.000 2.084 191 F HA 0.123 4.647 4.527 -0.006 0.000 0.296 191 F C 1.965 177.832 175.800 0.111 0.000 1.111 191 F CA 1.153 59.254 58.000 0.167 0.000 1.224 191 F CB -0.433 38.616 39.000 0.081 0.000 0.991 191 F HN 0.116 nan 8.300 nan 0.000 0.471 192 L N 0.347 121.452 121.223 -0.198 0.000 2.046 192 L HA -0.253 4.082 4.340 -0.007 0.000 0.208 192 L C 2.280 178.947 176.870 -0.339 0.000 1.077 192 L CA 1.705 56.236 54.840 -0.515 0.000 0.747 192 L CB -1.003 40.256 42.059 -1.334 0.000 0.896 192 L HN 0.269 nan 8.230 nan 0.000 0.432 193 N N 0.338 118.933 118.700 -0.175 0.000 2.061 193 N HA -0.289 4.447 4.740 -0.007 0.000 0.193 193 N C 1.759 177.242 175.510 -0.044 0.000 1.030 193 N CA 1.625 54.690 53.050 0.026 0.000 0.856 193 N CB -0.266 38.323 38.487 0.169 0.000 1.023 193 N HN 0.256 nan 8.380 nan 0.000 0.424 194 F N 0.325 120.128 119.950 -0.245 0.000 2.113 194 F HA -0.041 4.482 4.527 -0.007 0.000 0.297 194 F C 2.024 177.680 175.800 -0.239 0.000 1.103 194 F CA 0.877 58.643 58.000 -0.390 0.000 1.248 194 F CB -0.647 38.236 39.000 -0.195 0.000 0.999 194 F HN 0.159 nan 8.300 nan 0.000 0.475 195 L N -0.052 121.051 121.223 -0.200 0.000 2.012 195 L HA -0.208 4.128 4.340 -0.007 0.000 0.210 195 L C 2.105 178.845 176.870 -0.216 0.000 1.073 195 L CA 1.972 56.661 54.840 -0.251 0.000 0.748 195 L CB -1.312 40.512 42.059 -0.392 0.000 0.891 195 L HN 0.210 nan 8.230 nan 0.000 0.431 196 F N -0.461 119.290 119.950 -0.331 0.000 2.293 196 F HA -0.159 4.364 4.527 -0.007 0.000 0.300 196 F C 2.388 178.028 175.800 -0.266 0.000 1.086 196 F CA 0.767 58.609 58.000 -0.263 0.000 1.375 196 F CB -0.193 38.691 39.000 -0.194 0.000 1.045 196 F HN 0.044 nan 8.300 nan 0.000 0.516 197 K N 0.153 120.445 120.400 -0.179 0.000 2.057 197 K HA -0.113 4.203 4.320 -0.007 0.000 0.206 197 K C 2.085 178.425 176.600 -0.433 0.000 1.050 197 K CA 1.174 57.333 56.287 -0.213 0.000 0.935 197 K CB -0.607 31.753 32.500 -0.233 0.000 0.715 197 K HN 0.137 nan 8.250 nan 0.000 0.439 198 V N 1.478 120.900 119.914 -0.819 0.000 2.343 198 V HA -0.248 3.868 4.120 -0.007 0.000 0.247 198 V C 2.394 178.157 176.094 -0.553 0.000 1.051 198 V CA 1.648 63.248 62.300 -1.167 0.000 1.036 198 V CB -0.480 30.785 31.823 -0.931 0.000 0.654 198 V HN 0.306 nan 8.190 nan 0.000 0.451 199 R N 0.001 120.264 120.500 -0.396 0.000 2.073 199 R HA -0.168 4.167 4.340 -0.007 0.000 0.234 199 R C 2.302 178.487 176.300 -0.193 0.000 1.134 199 R CA 1.766 57.689 56.100 -0.296 0.000 0.952 199 R CB -0.378 29.664 30.300 -0.429 0.000 0.850 199 R HN 0.621 nan 8.270 nan 0.000 0.433 200 E N 0.546 120.649 120.200 -0.162 0.000 2.204 200 E HA -0.159 4.187 4.350 -0.007 0.000 0.195 200 E C 1.972 178.569 176.600 -0.005 0.000 0.990 200 E CA 1.469 57.835 56.400 -0.056 0.000 0.821 200 E CB -0.071 29.624 29.700 -0.007 0.000 0.750 200 E HN 0.364 nan 8.360 nan 0.000 0.477 201 S N -0.410 115.289 115.700 -0.001 0.000 2.474 201 S HA -0.020 4.446 4.470 -0.007 0.000 0.235 201 S C 1.783 176.436 174.600 0.088 0.000 0.997 201 S CA 0.822 59.084 58.200 0.104 0.000 0.949 201 S CB -0.008 63.369 63.200 0.295 0.000 0.766 201 S HN 0.415 nan 8.310 nan 0.000 0.517 202 G N 0.270 109.095 108.800 0.041 0.000 2.175 202 G HA2 -0.300 3.656 3.960 -0.007 0.000 0.244 202 G HA3 -0.300 3.656 3.960 -0.007 0.000 0.244 202 G C 0.964 175.951 174.900 0.144 0.000 0.982 202 G CA 0.468 45.617 45.100 0.082 0.000 0.641 202 G HN 0.615 nan 8.290 nan 0.000 0.527 203 S N -0.061 115.687 115.700 0.081 0.000 2.440 203 S HA 0.037 4.503 4.470 -0.007 0.000 0.238 203 S C 2.040 176.681 174.600 0.068 0.000 1.010 203 S CA 1.292 59.530 58.200 0.064 0.000 0.972 203 S CB -0.144 63.110 63.200 0.091 0.000 0.774 203 S HN 0.540 nan 8.310 nan 0.000 0.501 204 L N 1.122 122.356 121.223 0.018 0.000 2.592 204 L HA 0.190 4.526 4.340 -0.007 0.000 0.227 204 L C 1.144 177.997 176.870 -0.028 0.000 1.127 204 L CA -0.245 54.578 54.840 -0.027 0.000 0.884 204 L CB -0.298 41.716 42.059 -0.074 0.000 1.065 204 L HN 0.154 nan 8.230 nan 0.000 0.457 205 S N 1.606 117.325 115.700 0.033 0.000 2.558 205 S HA 0.049 4.514 4.470 -0.007 0.000 0.288 205 S C -0.916 173.643 174.600 -0.070 0.000 1.318 205 S CA -1.002 57.179 58.200 -0.032 0.000 1.056 205 S CB 0.684 63.844 63.200 -0.066 0.000 0.853 205 S HN 0.084 nan 8.310 nan 0.000 0.505 206 P HA -0.032 nan 4.420 nan 0.000 0.226 206 P C 0.639 177.868 177.300 -0.119 0.000 1.153 206 P CA 0.675 63.715 63.100 -0.100 0.000 0.777 206 P CB 0.131 31.777 31.700 -0.090 0.000 0.794 207 E N -0.911 119.173 120.200 -0.194 0.000 2.418 207 E HA -0.059 4.287 4.350 -0.007 0.000 0.197 207 E C 0.676 177.104 176.600 -0.285 0.000 1.026 207 E CA 0.729 56.976 56.400 -0.256 0.000 0.862 207 E CB -0.258 29.239 29.700 -0.337 0.000 0.799 207 E HN 0.524 nan 8.360 nan 0.000 0.518 208 H N -0.934 118.100 119.070 -0.061 0.000 2.630 208 H HA 0.457 5.009 4.556 -0.007 0.000 0.343 208 H C 0.679 175.960 175.328 -0.077 0.000 1.232 208 H CA -0.373 55.635 56.048 -0.066 0.000 1.294 208 H CB 0.667 30.398 29.762 -0.051 0.000 1.746 208 H HN -0.003 nan 8.280 nan 0.000 0.593 209 G N 0.320 109.162 108.800 0.069 0.000 2.653 209 G HA2 0.247 4.203 3.960 -0.007 0.000 0.265 209 G HA3 0.247 4.203 3.960 -0.007 0.000 0.265 209 G C -2.402 172.483 174.900 -0.023 0.000 1.237 209 G CA -1.034 44.058 45.100 -0.015 0.000 0.946 209 G HN 0.312 nan 8.290 nan 0.000 0.522 210 P HA 0.141 nan 4.420 nan 0.000 0.268 210 P C 0.190 177.468 177.300 -0.036 0.000 1.204 210 P CA -0.409 62.648 63.100 -0.071 0.000 0.768 210 P CB 1.067 32.723 31.700 -0.073 0.000 0.842 211 V N 5.008 124.916 119.914 -0.010 0.000 2.740 211 V HA 0.033 4.149 4.120 -0.007 0.000 0.303 211 V C -0.148 175.990 176.094 0.073 0.000 1.054 211 V CA 0.013 62.344 62.300 0.052 0.000 1.106 211 V CB 0.718 32.608 31.823 0.112 0.000 0.957 211 V HN 0.168 nan 8.190 nan 0.000 0.486 212 V N 7.322 127.266 119.914 0.049 0.000 2.432 212 V HA 0.396 4.512 4.120 -0.007 0.000 0.275 212 V C -0.043 176.109 176.094 0.096 0.000 1.043 212 V CA -0.230 62.089 62.300 0.032 0.000 0.925 212 V CB 1.436 33.206 31.823 -0.088 0.000 0.985 212 V HN 0.684 nan 8.190 nan 0.000 0.466 213 V N 5.549 125.519 119.914 0.093 0.000 2.540 213 V HA 0.691 4.806 4.120 -0.007 0.000 0.302 213 V C -0.583 175.550 176.094 0.064 0.000 1.035 213 V CA -0.591 61.722 62.300 0.022 0.000 0.873 213 V CB 1.764 33.593 31.823 0.011 0.000 0.992 213 V HN 1.190 nan 8.190 nan 0.000 0.428 214 H N 2.068 121.092 119.070 -0.076 0.000 3.042 214 H HA 0.809 5.361 4.556 -0.007 0.000 0.346 214 H C -0.354 174.895 175.328 -0.131 0.000 1.294 214 H CA -0.255 55.740 56.048 -0.089 0.000 1.141 214 H CB 1.304 31.025 29.762 -0.068 0.000 1.872 214 H HN 0.768 nan 8.280 nan 0.000 0.541 215 C N 0.100 119.374 119.300 -0.043 0.000 4.171 215 C HA 0.650 5.106 4.460 -0.007 0.000 0.169 215 C C 1.879 176.927 174.990 0.096 0.000 3.202 215 C CA 0.313 59.257 59.018 -0.122 0.000 1.826 215 C CB 0.885 28.447 27.740 -0.296 0.000 3.952 215 C HN 0.830 nan 8.230 nan 0.000 0.458 216 S N 0.326 116.035 115.700 0.015 0.000 2.371 216 S HA 0.221 4.686 4.470 -0.007 0.000 0.219 216 S C 1.872 176.587 174.600 0.193 0.000 1.040 216 S CA 1.359 59.629 58.200 0.116 0.000 0.958 216 S CB -0.679 62.604 63.200 0.139 0.000 0.860 216 S HN 1.059 nan 8.310 nan 0.000 0.487 217 A N -0.321 122.592 122.820 0.155 0.000 2.095 217 A HA 0.510 4.826 4.320 -0.007 0.000 0.212 217 A C 1.591 179.206 177.584 0.052 0.000 1.162 217 A CA 0.942 53.093 52.037 0.189 0.000 0.753 217 A CB -0.811 18.178 19.000 -0.019 0.000 0.840 217 A HN 1.414 nan 8.150 nan 0.000 0.468 218 G N -0.345 108.447 108.800 -0.013 0.000 2.160 218 G HA2 -0.264 3.692 3.960 -0.007 0.000 0.244 218 G HA3 -0.264 3.692 3.960 -0.007 0.000 0.244 218 G C 0.611 175.479 174.900 -0.053 0.000 1.022 218 G CA 0.824 45.910 45.100 -0.024 0.000 0.741 218 G HN 1.348 nan 8.290 nan 0.000 0.508 219 I N -5.065 115.448 120.570 -0.096 0.000 4.738 219 I HA 0.440 4.606 4.170 -0.007 0.000 0.315 219 I C 1.894 177.946 176.117 -0.108 0.000 1.214 219 I CA 0.806 62.059 61.300 -0.078 0.000 1.337 219 I CB -0.407 37.561 38.000 -0.054 0.000 1.433 219 I HN 0.071 nan 8.210 nan 0.000 0.472 220 G N 1.898 110.575 108.800 -0.205 0.000 2.605 220 G HA2 -0.033 3.923 3.960 -0.007 0.000 0.215 220 G HA3 -0.033 3.923 3.960 -0.007 0.000 0.215 220 G C 1.610 176.332 174.900 -0.297 0.000 1.279 220 G CA 0.670 45.624 45.100 -0.243 0.000 0.831 220 G HN 0.203 nan 8.290 nan 0.000 0.560 221 R N 0.297 120.471 120.500 -0.544 0.000 2.081 221 R HA -0.012 4.324 4.340 -0.007 0.000 0.235 221 R C 3.042 179.018 176.300 -0.541 0.000 1.131 221 R CA 1.413 56.938 56.100 -0.958 0.000 0.960 221 R CB -0.381 28.988 30.300 -1.553 0.000 0.856 221 R HN 0.297 nan 8.270 nan 0.000 0.436 222 S N -0.027 115.471 115.700 -0.337 0.000 2.368 222 S HA -0.119 4.347 4.470 -0.007 0.000 0.225 222 S C 2.023 176.618 174.600 -0.008 0.000 1.030 222 S CA 1.386 59.503 58.200 -0.138 0.000 0.999 222 S CB -0.438 62.694 63.200 -0.113 0.000 0.844 222 S HN 0.634 nan 8.310 nan 0.000 0.459 223 G N 1.113 109.892 108.800 -0.036 0.000 2.422 223 G HA2 -0.177 3.779 3.960 -0.007 0.000 0.218 223 G HA3 -0.177 3.779 3.960 -0.007 0.000 0.218 223 G C 1.450 176.387 174.900 0.061 0.000 1.146 223 G CA 1.451 46.559 45.100 0.014 0.000 0.769 223 G HN 0.488 nan 8.290 nan 0.000 0.547 224 T N 0.721 115.328 114.554 0.090 0.000 2.708 224 T HA -0.131 4.215 4.350 -0.007 0.000 0.266 224 T C 1.919 176.776 174.700 0.262 0.000 1.037 224 T CA 1.170 63.375 62.100 0.174 0.000 1.146 224 T CB -0.311 68.734 68.868 0.295 0.000 0.865 224 T HN 0.270 nan 8.240 nan 0.000 0.435 225 F N 1.378 121.484 119.950 0.259 0.000 2.069 225 F HA -0.188 4.335 4.527 -0.007 0.000 0.298 225 F C 2.447 178.344 175.800 0.162 0.000 1.113 225 F CA 1.058 59.313 58.000 0.424 0.000 1.214 225 F CB -0.640 38.564 39.000 0.341 0.000 0.978 225 F HN 0.162 nan 8.300 nan 0.000 0.474 226 C N 0.143 119.477 119.300 0.057 0.000 2.446 226 C HA -0.109 4.346 4.460 -0.007 0.000 0.277 226 C C 2.627 177.458 174.990 -0.266 0.000 1.275 226 C CA 0.757 59.536 59.018 -0.397 0.000 1.727 226 C CB -1.451 25.928 27.740 -0.603 0.000 2.010 226 C HN 0.662 nan 8.230 nan 0.000 0.486 227 L N 2.186 123.356 121.223 -0.088 0.000 2.012 227 L HA -0.077 4.259 4.340 -0.007 0.000 0.210 227 L C 2.600 179.454 176.870 -0.027 0.000 1.073 227 L CA 2.487 57.312 54.840 -0.026 0.000 0.748 227 L CB -1.004 41.073 42.059 0.030 0.000 0.891 227 L HN 0.267 nan 8.230 nan 0.000 0.431 228 A N -0.866 121.944 122.820 -0.016 0.000 1.902 228 A HA -0.293 4.023 4.320 -0.007 0.000 0.217 228 A C 2.090 179.664 177.584 -0.015 0.000 1.181 228 A CA 1.994 54.032 52.037 0.002 0.000 0.623 228 A CB -1.084 17.970 19.000 0.090 0.000 0.818 228 A HN 0.619 nan 8.150 nan 0.000 0.443 229 D N -1.263 119.076 120.400 -0.102 0.000 2.097 229 D HA -0.108 4.528 4.640 -0.007 0.000 0.195 229 D C 1.966 178.275 176.300 0.014 0.000 0.989 229 D CA 1.973 55.908 54.000 -0.107 0.000 0.827 229 D CB -0.200 40.476 40.800 -0.206 0.000 0.966 229 D HN 0.326 nan 8.370 nan 0.000 0.456 230 T N -0.865 113.727 114.554 0.064 0.000 2.720 230 T HA -0.178 4.168 4.350 -0.007 0.000 0.268 230 T C 2.185 176.917 174.700 0.054 0.000 1.037 230 T CA 1.268 63.435 62.100 0.113 0.000 1.144 230 T CB -0.651 68.299 68.868 0.136 0.000 0.864 230 T HN 0.305 nan 8.240 nan 0.000 0.444 231 C N 0.885 120.201 119.300 0.026 0.000 2.429 231 C HA 0.030 4.486 4.460 -0.007 0.000 0.277 231 C C 2.703 177.705 174.990 0.021 0.000 1.262 231 C CA 0.443 59.468 59.018 0.011 0.000 1.733 231 C CB -1.369 26.358 27.740 -0.022 0.000 2.010 231 C HN 0.524 nan 8.230 nan 0.000 0.483 232 L N 0.056 121.296 121.223 0.029 0.000 2.083 232 L HA -0.144 4.192 4.340 -0.007 0.000 0.209 232 L C 2.525 179.424 176.870 0.047 0.000 1.083 232 L CA 0.925 55.799 54.840 0.057 0.000 0.752 232 L CB -0.686 41.422 42.059 0.082 0.000 0.899 232 L HN 0.328 nan 8.230 nan 0.000 0.433 233 L N -0.118 121.121 121.223 0.027 0.000 2.017 233 L HA -0.195 4.141 4.340 -0.007 0.000 0.208 233 L C 2.331 179.214 176.870 0.022 0.000 1.073 233 L CA 1.707 56.556 54.840 0.016 0.000 0.745 233 L CB -0.448 41.617 42.059 0.010 0.000 0.894 233 L HN 0.075 nan 8.230 nan 0.000 0.432 234 L N -1.131 120.108 121.223 0.028 0.000 1.989 234 L HA -0.297 4.039 4.340 -0.007 0.000 0.211 234 L C 2.702 179.587 176.870 0.025 0.000 1.071 234 L CA 2.163 57.018 54.840 0.026 0.000 0.749 234 L CB -0.643 41.434 42.059 0.030 0.000 0.890 234 L HN 0.433 nan 8.230 nan 0.000 0.431 235 M N -0.174 119.444 119.600 0.029 0.000 2.106 235 M HA -0.294 4.182 4.480 -0.007 0.000 0.259 235 M C 1.875 178.196 176.300 0.034 0.000 1.068 235 M CA 2.259 57.578 55.300 0.032 0.000 1.100 235 M CB -0.259 32.366 32.600 0.041 0.000 1.351 235 M HN 0.220 nan 8.290 nan 0.000 0.404 236 D N 0.216 120.640 120.400 0.040 0.000 2.117 236 D HA -0.193 4.443 4.640 -0.007 0.000 0.198 236 D C 1.922 178.233 176.300 0.019 0.000 0.982 236 D CA 1.476 55.498 54.000 0.038 0.000 0.828 236 D CB -0.182 40.647 40.800 0.047 0.000 0.967 236 D HN 0.425 nan 8.370 nan 0.000 0.464 237 K N -0.007 120.402 120.400 0.014 0.000 2.097 237 K HA -0.100 4.215 4.320 -0.007 0.000 0.206 237 K C 1.880 178.484 176.600 0.007 0.000 1.049 237 K CA 1.008 57.299 56.287 0.006 0.000 0.933 237 K CB 0.109 32.612 32.500 0.005 0.000 0.717 237 K HN 0.060 nan 8.250 nan 0.000 0.442 238 R N 0.029 120.536 120.500 0.011 0.000 2.290 238 R HA 0.094 4.430 4.340 -0.007 0.000 0.197 238 R C -0.075 176.230 176.300 0.008 0.000 0.913 238 R CA -0.082 56.024 56.100 0.010 0.000 1.040 238 R CB 0.393 30.701 30.300 0.013 0.000 0.992 238 R HN -0.004 nan 8.270 nan 0.000 0.500 239 K N 2.013 122.419 120.400 0.010 0.000 3.156 239 K HA -0.184 4.132 4.320 -0.007 0.000 0.266 239 K C -0.815 175.791 176.600 0.009 0.000 0.966 239 K CA 1.004 57.295 56.287 0.007 0.000 0.719 239 K CB -1.357 31.142 32.500 -0.002 0.000 1.333 239 K HN 0.328 nan 8.250 nan 0.000 0.468 240 D N -1.176 119.233 120.400 0.015 0.000 2.337 240 D HA 0.278 4.914 4.640 -0.007 0.000 0.238 240 D C -2.074 174.238 176.300 0.019 0.000 1.331 240 D CA -1.800 52.209 54.000 0.015 0.000 0.967 240 D CB 1.364 42.172 40.800 0.013 0.000 1.382 240 D HN -0.188 nan 8.370 nan 0.000 0.549 241 P HA -0.093 nan 4.420 nan 0.000 0.218 241 P C 1.220 178.533 177.300 0.021 0.000 1.148 241 P CA 0.836 63.950 63.100 0.024 0.000 0.822 241 P CB 0.396 32.112 31.700 0.027 0.000 0.784 242 S N -0.605 115.108 115.700 0.022 0.000 2.447 242 S HA -0.098 4.368 4.470 -0.007 0.000 0.233 242 S C 1.790 176.404 174.600 0.023 0.000 1.006 242 S CA 1.437 59.652 58.200 0.024 0.000 0.957 242 S CB -0.882 62.332 63.200 0.023 0.000 0.773 242 S HN 0.319 nan 8.310 nan 0.000 0.507 243 S N 0.475 116.187 115.700 0.020 0.000 2.603 243 S HA 0.147 4.613 4.470 -0.007 0.000 0.220 243 S C 0.348 174.960 174.600 0.020 0.000 0.967 243 S CA -0.342 57.871 58.200 0.020 0.000 0.920 243 S CB -0.205 63.006 63.200 0.019 0.000 0.773 243 S HN 0.118 nan 8.310 nan 0.000 0.529 244 V N 2.840 122.764 119.914 0.016 0.000 2.350 244 V HA 0.362 4.478 4.120 -0.007 0.000 0.276 244 V C -0.355 175.740 176.094 0.002 0.000 1.028 244 V CA -0.727 61.578 62.300 0.008 0.000 0.860 244 V CB 1.272 33.093 31.823 -0.003 0.000 0.990 244 V HN 0.322 nan 8.190 nan 0.000 0.453 245 D N 4.829 125.236 120.400 0.012 0.000 2.467 245 D HA 0.325 4.960 4.640 -0.007 0.000 0.220 245 D C 1.095 177.399 176.300 0.006 0.000 1.103 245 D CA -0.254 53.758 54.000 0.019 0.000 0.886 245 D CB 1.066 41.890 40.800 0.039 0.000 1.025 245 D HN 0.444 nan 8.370 nan 0.000 0.514 246 I N 2.706 123.242 120.570 -0.057 0.000 2.151 246 I HA -0.323 3.843 4.170 -0.007 0.000 0.243 246 I C 2.332 178.465 176.117 0.027 0.000 1.080 246 I CA 1.056 62.301 61.300 -0.092 0.000 1.339 246 I CB -0.061 37.716 38.000 -0.372 0.000 1.039 246 I HN 0.277 nan 8.210 nan 0.000 0.409 247 K N 0.700 121.157 120.400 0.095 0.000 2.063 247 K HA -0.219 4.097 4.320 -0.007 0.000 0.208 247 K C 2.197 178.866 176.600 0.115 0.000 1.048 247 K CA 1.397 57.775 56.287 0.153 0.000 0.928 247 K CB -0.155 32.452 32.500 0.178 0.000 0.713 247 K HN 0.077 nan 8.250 nan 0.000 0.442 248 K N 0.761 121.215 120.400 0.090 0.000 2.057 248 K HA -0.104 4.212 4.320 -0.007 0.000 0.207 248 K C 1.928 178.584 176.600 0.094 0.000 1.049 248 K CA 0.930 57.267 56.287 0.083 0.000 0.931 248 K CB -0.251 32.289 32.500 0.068 0.000 0.714 248 K HN -0.084 nan 8.250 nan 0.000 0.440 249 V N 0.871 120.836 119.914 0.085 0.000 2.295 249 V HA -0.228 3.888 4.120 -0.007 0.000 0.246 249 V C 2.123 178.290 176.094 0.122 0.000 1.049 249 V CA 1.591 63.949 62.300 0.096 0.000 1.024 249 V CB -0.511 31.353 31.823 0.068 0.000 0.648 249 V HN 0.273 nan 8.190 nan 0.000 0.447 250 L N -0.292 121.002 121.223 0.119 0.000 2.042 250 L HA -0.146 4.190 4.340 -0.007 0.000 0.210 250 L C 2.169 179.133 176.870 0.156 0.000 1.076 250 L CA 1.847 56.771 54.840 0.141 0.000 0.749 250 L CB -0.630 41.525 42.059 0.160 0.000 0.893 250 L HN 0.213 nan 8.230 nan 0.000 0.432 251 L N -0.825 120.481 121.223 0.139 0.000 2.093 251 L HA -0.197 4.138 4.340 -0.007 0.000 0.208 251 L C 2.238 179.197 176.870 0.149 0.000 1.085 251 L CA 1.502 56.418 54.840 0.128 0.000 0.755 251 L CB -0.593 41.525 42.059 0.098 0.000 0.904 251 L HN 0.333 nan 8.230 nan 0.000 0.435 252 D N -0.042 120.458 120.400 0.167 0.000 2.117 252 D HA -0.196 4.440 4.640 -0.007 0.000 0.198 252 D C 2.359 178.868 176.300 0.348 0.000 0.982 252 D CA 1.269 55.401 54.000 0.220 0.000 0.828 252 D CB 0.082 41.015 40.800 0.222 0.000 0.967 252 D HN 0.136 nan 8.370 nan 0.000 0.464 253 M N -0.362 119.434 119.600 0.327 0.000 2.159 253 M HA -0.093 4.383 4.480 -0.007 0.000 0.263 253 M C 2.121 178.671 176.300 0.417 0.000 1.063 253 M CA 1.166 56.706 55.300 0.400 0.000 1.110 253 M CB -0.156 32.583 32.600 0.231 0.000 1.374 253 M HN -0.031 nan 8.290 nan 0.000 0.411 254 R N 0.366 121.042 120.500 0.293 0.000 2.328 254 R HA -0.084 4.251 4.340 -0.007 0.000 0.207 254 R C 1.664 178.186 176.300 0.370 0.000 1.056 254 R CA 0.732 57.008 56.100 0.294 0.000 1.016 254 R CB -0.162 30.264 30.300 0.211 0.000 0.872 254 R HN 0.452 nan 8.270 nan 0.000 0.471 255 K N -0.622 119.925 120.400 0.246 0.000 2.366 255 K HA -0.039 4.277 4.320 -0.007 0.000 0.198 255 K C 0.969 177.623 176.600 0.090 0.000 1.044 255 K CA 0.932 57.286 56.287 0.113 0.000 0.973 255 K CB 0.196 32.539 32.500 -0.261 0.000 0.767 255 K HN 0.126 nan 8.250 nan 0.000 0.475 256 F N 0.043 120.280 119.950 0.479 0.000 2.678 256 F HA 0.226 4.749 4.527 -0.007 0.000 0.291 256 F C 0.725 176.699 175.800 0.289 0.000 1.123 256 F CA -0.250 57.971 58.000 0.368 0.000 1.395 256 F CB 0.593 39.719 39.000 0.210 0.000 1.121 256 F HN -0.223 nan 8.300 nan 0.000 0.592 257 R N 1.048 121.767 120.500 0.366 0.000 2.536 257 R HA 0.380 4.716 4.340 -0.007 0.000 0.269 257 R C -0.794 175.470 176.300 -0.059 0.000 1.113 257 R CA -0.698 55.352 56.100 -0.084 0.000 0.948 257 R CB 1.407 31.698 30.300 -0.016 0.000 1.237 257 R HN 0.117 nan 8.270 nan 0.000 0.441 258 M N 1.914 121.288 119.600 -0.377 0.000 2.232 258 M HA 0.353 4.829 4.480 -0.007 0.000 0.321 258 M C 1.016 177.316 176.300 -0.000 0.000 1.101 258 M CA 1.243 56.502 55.300 -0.069 0.000 1.181 258 M CB 0.557 33.083 32.600 -0.124 0.000 1.432 258 M HN 0.797 nan 8.290 nan 0.000 0.457 259 G N 1.820 110.658 108.800 0.064 0.000 2.212 259 G HA2 -0.242 3.714 3.960 -0.007 0.000 0.267 259 G HA3 -0.242 3.714 3.960 -0.007 0.000 0.267 259 G C -0.000 174.953 174.900 0.089 0.000 1.002 259 G CA 0.354 45.499 45.100 0.075 0.000 0.729 259 G HN 0.784 nan 8.290 nan 0.000 0.517 260 L N 0.518 121.799 121.223 0.095 0.000 2.584 260 L HA 0.258 4.594 4.340 -0.007 0.000 0.272 260 L C 1.278 178.232 176.870 0.139 0.000 1.195 260 L CA 0.234 55.129 54.840 0.092 0.000 0.920 260 L CB -0.018 42.105 42.059 0.107 0.000 1.173 260 L HN 0.331 nan 8.230 nan 0.000 0.489 261 I N 3.096 123.724 120.570 0.096 0.000 7.870 261 I HA -0.223 3.942 4.170 -0.007 0.000 0.126 261 I C 0.564 176.792 176.117 0.184 0.000 1.847 261 I CA 0.090 61.457 61.300 0.113 0.000 2.037 261 I CB -0.282 37.826 38.000 0.180 0.000 3.728 261 I HN 0.837 nan 8.210 nan 0.000 0.169 262 Q N 2.834 122.678 119.800 0.074 0.000 2.384 262 Q HA 0.134 4.470 4.340 -0.007 0.000 0.207 262 Q C 0.888 176.960 176.000 0.119 0.000 0.904 262 Q CA 1.305 57.212 55.803 0.173 0.000 0.933 262 Q CB 1.050 29.841 28.738 0.088 0.000 1.077 262 Q HN 0.878 nan 8.270 nan 0.000 0.522 263 T N -5.141 109.271 114.554 -0.237 0.000 2.883 263 T HA 0.654 5.000 4.350 -0.007 0.000 0.296 263 T C 0.757 174.937 174.700 -0.867 0.000 1.117 263 T CA -0.207 61.645 62.100 -0.413 0.000 1.006 263 T CB 1.648 70.456 68.868 -0.101 0.000 1.191 263 T HN -0.100 nan 8.240 nan 0.000 0.508 264 A N 0.487 122.902 122.820 -0.675 0.000 1.972 264 A HA -0.001 4.315 4.320 -0.007 0.000 0.219 264 A C 1.857 179.265 177.584 -0.293 0.000 1.169 264 A CA 2.008 53.802 52.037 -0.405 0.000 0.635 264 A CB -1.151 17.845 19.000 -0.007 0.000 0.810 264 A HN 0.942 nan 8.150 nan 0.000 0.446 265 D N -0.791 119.459 120.400 -0.251 0.000 2.149 265 D HA -0.109 4.526 4.640 -0.007 0.000 0.201 265 D C 2.185 178.374 176.300 -0.185 0.000 0.972 265 D CA 1.182 55.037 54.000 -0.241 0.000 0.835 265 D CB -0.116 40.595 40.800 -0.147 0.000 0.966 265 D HN 0.568 nan 8.370 nan 0.000 0.476 266 Q N -0.559 119.154 119.800 -0.144 0.000 2.124 266 Q HA -0.120 4.216 4.340 -0.007 0.000 0.202 266 Q C 2.065 178.059 176.000 -0.009 0.000 0.977 266 Q CA 0.672 56.450 55.803 -0.041 0.000 0.850 266 Q CB -0.046 28.678 28.738 -0.023 0.000 0.901 266 Q HN 0.296 nan 8.270 nan 0.000 0.429 267 L N 0.930 122.102 121.223 -0.085 0.000 2.027 267 L HA -0.166 4.170 4.340 -0.007 0.000 0.206 267 L C 2.405 179.265 176.870 -0.016 0.000 1.074 267 L CA 1.770 56.647 54.840 0.061 0.000 0.745 267 L CB -0.422 41.734 42.059 0.162 0.000 0.898 267 L HN 0.026 nan 8.230 nan 0.000 0.433 268 R N -1.343 118.865 120.500 -0.487 0.000 2.091 268 R HA -0.267 4.068 4.340 -0.007 0.000 0.238 268 R C 2.348 178.468 176.300 -0.300 0.000 1.136 268 R CA 2.120 57.569 56.100 -1.084 0.000 0.959 268 R CB -0.662 28.665 30.300 -1.621 0.000 0.856 268 R HN 0.455 nan 8.270 nan 0.000 0.437 269 F N 1.042 120.819 119.950 -0.288 0.000 2.234 269 F HA -0.102 4.421 4.527 -0.007 0.000 0.299 269 F C 2.115 177.805 175.800 -0.182 0.000 1.087 269 F CA 1.541 59.408 58.000 -0.223 0.000 1.340 269 F CB -0.060 38.770 39.000 -0.284 0.000 1.031 269 F HN -0.009 nan 8.300 nan 0.000 0.500 270 S N -0.453 115.260 115.700 0.021 0.000 2.368 270 S HA -0.213 4.253 4.470 -0.007 0.000 0.225 270 S C 1.715 176.283 174.600 -0.052 0.000 1.030 270 S CA 1.403 59.586 58.200 -0.029 0.000 0.999 270 S CB -0.672 62.581 63.200 0.087 0.000 0.844 270 S HN 0.453 nan 8.310 nan 0.000 0.459 271 Y N 1.848 122.114 120.300 -0.057 0.000 2.114 271 Y HA -0.072 4.474 4.550 -0.007 0.000 0.284 271 Y C 2.212 178.005 175.900 -0.178 0.000 1.143 271 Y CA 0.888 59.012 58.100 0.040 0.000 1.135 271 Y CB -0.704 38.001 38.460 0.408 0.000 0.980 271 Y HN 0.140 nan 8.280 nan 0.000 0.499 272 L N -0.910 120.223 121.223 -0.150 0.000 1.990 272 L HA -0.343 3.993 4.340 -0.007 0.000 0.213 272 L C 2.686 179.273 176.870 -0.471 0.000 1.072 272 L CA 1.405 55.984 54.840 -0.434 0.000 0.755 272 L CB -1.034 40.697 42.059 -0.547 0.000 0.889 272 L HN 0.268 nan 8.230 nan 0.000 0.432 273 A N -0.403 122.030 122.820 -0.646 0.000 1.865 273 A HA -0.184 4.132 4.320 -0.007 0.000 0.217 273 A C 2.304 179.744 177.584 -0.241 0.000 1.191 273 A CA 2.164 53.899 52.037 -0.502 0.000 0.623 273 A CB -0.953 17.718 19.000 -0.550 0.000 0.826 273 A HN 0.220 nan 8.150 nan 0.000 0.444 274 V N 0.205 120.013 119.914 -0.178 0.000 2.261 274 V HA -0.275 3.840 4.120 -0.007 0.000 0.246 274 V C 2.445 178.504 176.094 -0.059 0.000 1.047 274 V CA 2.042 64.292 62.300 -0.084 0.000 1.015 274 V CB -0.761 31.003 31.823 -0.098 0.000 0.642 274 V HN 0.573 nan 8.190 nan 0.000 0.446 275 I N 0.194 120.706 120.570 -0.096 0.000 2.194 275 I HA -0.282 3.884 4.170 -0.007 0.000 0.246 275 I C 2.641 178.736 176.117 -0.038 0.000 1.093 275 I CA 2.039 63.295 61.300 -0.073 0.000 1.355 275 I CB -0.340 37.574 38.000 -0.144 0.000 1.046 275 I HN 0.374 nan 8.210 nan 0.000 0.413 276 E N 1.328 121.483 120.200 -0.075 0.000 2.107 276 E HA -0.124 4.222 4.350 -0.007 0.000 0.191 276 E C 2.122 178.829 176.600 0.179 0.000 0.982 276 E CA 1.484 57.897 56.400 0.020 0.000 0.809 276 E CB -0.464 29.186 29.700 -0.083 0.000 0.756 276 E HN 0.384 nan 8.360 nan 0.000 0.459 277 G N 0.186 109.031 108.800 0.075 0.000 2.443 277 G HA2 -0.183 3.773 3.960 -0.007 0.000 0.219 277 G HA3 -0.183 3.773 3.960 -0.007 0.000 0.219 277 G C 1.681 176.787 174.900 0.344 0.000 1.131 277 G CA 0.796 46.032 45.100 0.226 0.000 0.775 277 G HN 0.428 nan 8.290 nan 0.000 0.547 278 A N 1.202 124.141 122.820 0.199 0.000 1.948 278 A HA -0.102 4.214 4.320 -0.007 0.000 0.220 278 A C 2.281 179.972 177.584 0.177 0.000 1.177 278 A CA 2.060 54.196 52.037 0.164 0.000 0.636 278 A CB -0.382 18.669 19.000 0.085 0.000 0.815 278 A HN 0.416 nan 8.150 nan 0.000 0.449 279 K N -1.587 118.927 120.400 0.190 0.000 2.044 279 K HA -0.186 4.130 4.320 -0.007 0.000 0.210 279 K C 1.798 178.478 176.600 0.134 0.000 1.049 279 K CA 1.786 58.153 56.287 0.134 0.000 0.927 279 K CB -0.396 32.178 32.500 0.123 0.000 0.713 279 K HN 0.559 nan 8.250 nan 0.000 0.443 280 F N 1.848 121.861 119.950 0.106 0.000 2.084 280 F HA -0.175 4.347 4.527 -0.007 0.000 0.296 280 F C 1.929 177.808 175.800 0.132 0.000 1.111 280 F CA 1.103 59.151 58.000 0.081 0.000 1.224 280 F CB -0.087 39.025 39.000 0.187 0.000 0.991 280 F HN -0.148 nan 8.300 nan 0.000 0.471 281 I N 0.626 121.392 120.570 0.327 0.000 2.185 281 I HA -0.309 3.857 4.170 -0.007 0.000 0.246 281 I C 1.862 177.961 176.117 -0.030 0.000 1.088 281 I CA 1.473 62.869 61.300 0.160 0.000 1.347 281 I CB -1.264 36.866 38.000 0.217 0.000 1.041 281 I HN 0.285 nan 8.210 nan 0.000 0.415 282 M N -0.160 119.430 119.600 -0.015 0.000 2.581 282 M HA 0.222 4.698 4.480 -0.007 0.000 0.224 282 M C 1.410 177.653 176.300 -0.094 0.000 1.171 282 M CA 0.462 55.736 55.300 -0.043 0.000 0.993 282 M CB -0.794 31.802 32.600 -0.006 0.000 1.685 282 M HN 0.457 nan 8.290 nan 0.000 0.479 283 G N 0.467 109.157 108.800 -0.184 0.000 2.201 283 G HA2 -0.189 3.767 3.960 -0.007 0.000 0.212 283 G HA3 -0.189 3.767 3.960 -0.007 0.000 0.212 283 G C 0.102 174.892 174.900 -0.182 0.000 0.994 283 G CA 0.004 44.989 45.100 -0.192 0.000 0.644 283 G HN 0.445 nan 8.290 nan 0.000 0.508 284 D N 1.395 121.699 120.400 -0.159 0.000 2.639 284 D HA 0.548 5.184 4.640 -0.007 0.000 0.233 284 D C 1.556 177.774 176.300 -0.137 0.000 1.161 284 D CA 0.266 54.194 54.000 -0.121 0.000 1.003 284 D CB 0.002 40.756 40.800 -0.077 0.000 1.034 284 D HN 0.074 nan 8.370 nan 0.000 0.514 285 S N -0.090 115.509 115.700 -0.168 0.000 2.507 285 S HA -0.148 4.318 4.470 -0.007 0.000 0.235 285 S C 2.048 176.634 174.600 -0.023 0.000 0.988 285 S CA 0.823 59.000 58.200 -0.039 0.000 0.944 285 S CB -0.041 63.123 63.200 -0.059 0.000 0.762 285 S HN 0.600 nan 8.310 nan 0.000 0.526 286 S N 1.053 116.694 115.700 -0.097 0.000 2.423 286 S HA -0.024 4.442 4.470 -0.007 0.000 0.231 286 S C 1.785 176.243 174.600 -0.236 0.000 1.014 286 S CA 0.847 58.973 58.200 -0.124 0.000 0.965 286 S CB -0.567 62.574 63.200 -0.100 0.000 0.785 286 S HN 0.313 nan 8.310 nan 0.000 0.495 287 V N 1.580 121.287 119.914 -0.345 0.000 2.594 287 V HA -0.176 3.940 4.120 -0.007 0.000 0.253 287 V C 2.692 178.067 176.094 -1.198 0.000 1.069 287 V CA 2.365 64.260 62.300 -0.676 0.000 1.082 287 V CB -0.800 30.610 31.823 -0.688 0.000 0.680 287 V HN 0.742 nan 8.190 nan 0.000 0.469 288 Q N -0.491 118.768 119.800 -0.903 0.000 2.096 288 Q HA -0.245 4.090 4.340 -0.007 0.000 0.204 288 Q C 1.883 177.662 176.000 -0.367 0.000 0.982 288 Q CA 2.365 57.707 55.803 -0.769 0.000 0.850 288 Q CB -0.161 28.378 28.738 -0.331 0.000 0.901 288 Q HN 0.693 nan 8.270 nan 0.000 0.422 289 D N -0.081 120.170 120.400 -0.247 0.000 2.178 289 D HA -0.154 4.482 4.640 -0.007 0.000 0.202 289 D C 1.940 178.172 176.300 -0.112 0.000 0.974 289 D CA 0.973 54.904 54.000 -0.115 0.000 0.841 289 D CB -0.024 40.729 40.800 -0.078 0.000 0.953 289 D HN 0.475 nan 8.370 nan 0.000 0.478 290 Q N -0.221 119.446 119.800 -0.221 0.000 2.079 290 Q HA -0.139 4.197 4.340 -0.007 0.000 0.200 290 Q C 2.286 178.277 176.000 -0.015 0.000 0.974 290 Q CA 0.853 56.569 55.803 -0.146 0.000 0.840 290 Q CB -0.127 28.482 28.738 -0.216 0.000 0.898 290 Q HN 0.434 nan 8.270 nan 0.000 0.430 291 W N 1.610 122.860 121.300 -0.084 0.000 2.358 291 W HA -0.106 4.550 4.660 -0.007 0.000 0.303 291 W C 2.131 178.614 176.519 -0.059 0.000 1.208 291 W CA 0.608 57.894 57.345 -0.098 0.000 1.274 291 W CB -0.872 28.495 29.460 -0.154 0.000 1.138 291 W HN 0.202 nan 8.180 nan 0.000 0.515 292 K N 0.578 121.091 120.400 0.189 0.000 2.063 292 K HA -0.254 4.062 4.320 -0.007 0.000 0.208 292 K C 1.923 178.594 176.600 0.118 0.000 1.048 292 K CA 2.067 58.447 56.287 0.155 0.000 0.928 292 K CB -0.088 32.479 32.500 0.111 0.000 0.713 292 K HN -0.120 nan 8.250 nan 0.000 0.442 293 E N 0.621 120.866 120.200 0.074 0.000 2.028 293 E HA -0.086 4.260 4.350 -0.007 0.000 0.191 293 E C 1.899 178.497 176.600 -0.004 0.000 0.988 293 E CA 1.114 57.554 56.400 0.066 0.000 0.799 293 E CB -0.070 29.660 29.700 0.050 0.000 0.755 293 E HN 0.281 nan 8.360 nan 0.000 0.447 294 L N 0.585 121.768 121.223 -0.067 0.000 2.191 294 L HA -0.152 4.184 4.340 -0.007 0.000 0.212 294 L C 2.358 178.870 176.870 -0.596 0.000 1.103 294 L CA 1.301 55.980 54.840 -0.268 0.000 0.769 294 L CB -0.553 41.458 42.059 -0.082 0.000 0.908 294 L HN 0.202 nan 8.230 nan 0.000 0.438 295 S N -1.655 113.882 115.700 -0.273 0.000 2.453 295 S HA -0.186 4.280 4.470 -0.007 0.000 0.231 295 S C 0.680 175.185 174.600 -0.158 0.000 1.005 295 S CA 0.502 58.553 58.200 -0.247 0.000 0.949 295 S CB -0.526 62.739 63.200 0.108 0.000 0.774 295 S HN 0.644 nan 8.310 nan 0.000 0.510 296 H N 1.424 120.559 119.070 0.109 0.000 2.826 296 H HA -0.144 4.408 4.556 -0.007 0.000 0.306 296 H C 1.022 176.463 175.328 0.189 0.000 1.235 296 H CA 0.620 56.731 56.048 0.107 0.000 1.150 296 H CB -2.075 27.716 29.762 0.048 0.000 1.409 296 H HN 0.866 nan 8.280 nan 0.000 0.420 297 E N -0.091 120.326 120.200 0.363 0.000 2.268 297 E HA -0.099 4.247 4.350 -0.007 0.000 0.195 297 E C 0.487 177.169 176.600 0.137 0.000 0.995 297 E CA 1.012 57.611 56.400 0.333 0.000 0.836 297 E CB 0.338 30.249 29.700 0.352 0.000 0.763 297 E HN 0.473 nan 8.360 nan 0.000 0.491 298 D N 0.000 120.477 120.400 0.128 0.000 6.856 298 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 298 D CA 0.000 54.039 54.000 0.065 0.000 0.868 298 D CB 0.000 40.838 40.800 0.063 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683