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 1yo1_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GAAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTHPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.243 175.328 -0.142 0.000 0.993 3 H CA 0.000 55.970 56.048 -0.130 0.000 1.023 3 H CB 0.000 29.714 29.762 -0.080 0.000 1.292 4 H N 0.973 120.038 119.070 -0.009 0.000 2.508 4 H HA 0.065 4.627 4.556 0.010 0.000 0.358 4 H C 0.081 175.427 175.328 0.031 0.000 1.212 4 H CA 0.193 56.230 56.048 -0.018 0.000 1.356 4 H CB 0.215 29.908 29.762 -0.116 0.000 1.525 4 H HN 0.516 nan 8.280 nan 0.000 0.578 5 W N 1.293 122.712 121.300 0.199 0.000 2.187 5 W HA 0.390 5.075 4.660 0.043 0.000 0.348 5 W C -0.408 176.107 176.519 -0.007 0.000 1.282 5 W CA -0.137 57.261 57.345 0.088 0.000 1.271 5 W CB -0.241 29.116 29.460 -0.172 0.000 1.170 5 W HN 0.620 nan 8.180 nan 0.000 0.583 6 G N 1.596 110.530 108.800 0.223 0.000 2.677 6 G HA2 0.405 4.369 3.960 0.006 0.000 0.283 6 G HA3 0.405 4.369 3.960 0.006 0.000 0.283 6 G C -1.859 172.984 174.900 -0.096 0.000 1.221 6 G CA -0.739 44.257 45.100 -0.174 0.000 0.851 6 G HN 0.456 nan 8.290 nan 0.000 0.504 7 Y N 0.713 120.968 120.300 -0.076 0.000 2.682 7 Y HA 0.452 4.998 4.550 -0.008 0.000 0.251 7 Y C 1.517 177.349 175.900 -0.114 0.000 1.172 7 Y CA -0.189 57.883 58.100 -0.046 0.000 1.186 7 Y CB 0.992 39.415 38.460 -0.062 0.000 1.216 7 Y HN 0.668 nan 8.280 nan 0.000 0.540 8 G N 0.034 108.826 108.800 -0.013 0.000 2.563 8 G HA2 0.133 4.096 3.960 0.006 0.000 0.283 8 G HA3 0.133 4.096 3.960 0.006 0.000 0.283 8 G C 0.856 175.775 174.900 0.033 0.000 1.309 8 G CA -0.306 44.801 45.100 0.012 0.000 1.022 8 G HN 0.096 nan 8.290 nan 0.000 0.501 9 K N -1.104 119.327 120.400 0.051 0.000 2.148 9 K HA -0.064 4.260 4.320 0.006 0.000 0.204 9 K C 1.799 178.343 176.600 -0.092 0.000 1.050 9 K CA 1.581 57.865 56.287 -0.005 0.000 0.942 9 K CB -0.258 32.241 32.500 -0.002 0.000 0.724 9 K HN 0.583 nan 8.250 nan 0.000 0.446 10 H N -1.113 117.929 119.070 -0.048 0.000 2.586 10 H HA 0.212 4.770 4.556 0.004 0.000 0.273 10 H C -0.024 175.024 175.328 -0.467 0.000 0.997 10 H CA 0.585 56.485 56.048 -0.247 0.000 1.177 10 H CB 0.325 29.987 29.762 -0.166 0.000 1.471 10 H HN 0.362 nan 8.280 nan 0.000 0.538 11 N N -0.787 117.869 118.700 -0.074 0.000 2.217 11 N HA 0.098 4.841 4.740 0.006 0.000 0.239 11 N C 0.665 176.322 175.510 0.245 0.000 1.330 11 N CA 0.183 53.264 53.050 0.051 0.000 0.838 11 N CB -0.087 38.452 38.487 0.087 0.000 1.287 11 N HN 0.138 nan 8.380 nan 0.000 0.498 12 G N 1.420 110.312 108.800 0.153 0.000 2.611 12 G HA2 0.295 4.258 3.960 0.006 0.000 0.273 12 G HA3 0.295 4.258 3.960 0.006 0.000 0.273 12 G C -1.465 173.080 174.900 -0.591 0.000 1.305 12 G CA -1.042 44.019 45.100 -0.065 0.000 1.010 12 G HN -0.073 nan 8.290 nan 0.000 0.509 13 P HA -0.139 nan 4.420 nan 0.000 0.217 13 P C 1.571 178.393 177.300 -0.796 0.000 1.151 13 P CA 1.188 63.231 63.100 -1.762 0.000 0.849 13 P CB 0.226 31.255 31.700 -1.117 0.000 0.787 14 E N -1.917 118.010 120.200 -0.456 0.000 2.409 14 E HA -0.152 4.201 4.350 0.006 0.000 0.198 14 E C 1.535 178.015 176.600 -0.200 0.000 1.024 14 E CA 0.964 57.189 56.400 -0.292 0.000 0.861 14 E CB -0.583 28.919 29.700 -0.331 0.000 0.788 14 E HN 0.555 nan 8.360 nan 0.000 0.521 15 H N -2.093 116.953 119.070 -0.039 0.000 2.654 15 H HA 0.016 4.576 4.556 0.006 0.000 0.264 15 H C 1.342 176.769 175.328 0.166 0.000 0.954 15 H CA -0.054 56.033 56.048 0.066 0.000 1.199 15 H CB 0.125 29.933 29.762 0.077 0.000 1.446 15 H HN 0.198 nan 8.280 nan 0.000 0.516 16 W N 2.031 123.435 121.300 0.174 0.000 2.325 16 W HA -0.182 4.481 4.660 0.005 0.000 0.299 16 W C 2.458 179.072 176.519 0.159 0.000 1.215 16 W CA 1.539 58.993 57.345 0.182 0.000 1.244 16 W CB -1.316 28.204 29.460 0.101 0.000 1.140 16 W HN 0.582 nan 8.180 nan 0.000 0.523 17 H N -0.752 118.512 119.070 0.324 0.000 2.457 17 H HA -0.059 4.501 4.556 0.006 0.000 0.297 17 H C 1.832 177.243 175.328 0.138 0.000 1.092 17 H CA 1.933 58.101 56.048 0.201 0.000 1.309 17 H CB -0.686 29.143 29.762 0.111 0.000 1.382 17 H HN 0.048 nan 8.280 nan 0.000 0.535 18 K N 0.079 120.171 120.400 -0.514 0.000 2.097 18 K HA -0.104 4.219 4.320 0.006 0.000 0.205 18 K C 1.249 177.747 176.600 -0.170 0.000 1.050 18 K CA 1.505 57.599 56.287 -0.321 0.000 0.938 18 K CB 0.148 32.475 32.500 -0.288 0.000 0.718 18 K HN 0.462 nan 8.250 nan 0.000 0.442 19 D N -0.841 119.454 120.400 -0.175 0.000 2.355 19 D HA 0.031 4.674 4.640 0.006 0.000 0.206 19 D C -0.321 175.516 176.300 -0.772 0.000 1.010 19 D CA 0.682 54.410 54.000 -0.454 0.000 0.875 19 D CB 0.489 40.968 40.800 -0.535 0.000 0.966 19 D HN 0.034 nan 8.370 nan 0.000 0.512 20 F N 0.100 120.050 119.950 0.000 0.000 2.686 20 F HA 0.301 4.830 4.527 0.003 0.000 0.365 20 F C -1.898 173.930 175.800 0.045 0.000 1.196 20 F CA -1.978 56.017 58.000 -0.008 0.000 1.198 20 F CB 1.889 40.844 39.000 -0.074 0.000 1.454 20 F HN -0.260 nan 8.300 nan 0.000 0.539 21 P HA -0.218 nan 4.420 nan 0.000 0.217 21 P C 2.031 179.415 177.300 0.140 0.000 1.148 21 P CA 1.342 64.522 63.100 0.134 0.000 0.834 21 P CB 0.368 32.113 31.700 0.074 0.000 0.783 22 I N -1.213 119.438 120.570 0.135 0.000 2.850 22 I HA -0.211 3.962 4.170 0.006 0.000 0.266 22 I C 1.732 177.918 176.117 0.115 0.000 1.257 22 I CA 0.574 61.936 61.300 0.103 0.000 1.465 22 I CB -0.174 37.874 38.000 0.080 0.000 1.091 22 I HN -0.095 nan 8.210 nan 0.000 0.467 23 A N 0.402 123.323 122.820 0.167 0.000 2.076 23 A HA -0.189 4.134 4.320 0.006 0.000 0.220 23 A C 1.969 179.628 177.584 0.124 0.000 1.160 23 A CA 1.324 53.469 52.037 0.181 0.000 0.653 23 A CB -0.301 18.873 19.000 0.291 0.000 0.801 23 A HN 0.469 nan 8.150 nan 0.000 0.455 24 K N -0.044 120.417 120.400 0.101 0.000 2.498 24 K HA 0.225 4.549 4.320 0.006 0.000 0.207 24 K C 0.929 177.556 176.600 0.045 0.000 1.033 24 K CA 0.077 56.394 56.287 0.050 0.000 1.138 24 K CB 0.531 33.045 32.500 0.023 0.000 0.860 24 K HN 0.388 nan 8.250 nan 0.000 0.490 25 G N 1.021 109.857 108.800 0.059 0.000 2.631 25 G HA2 -0.063 3.901 3.960 0.006 0.000 0.271 25 G HA3 -0.063 3.901 3.960 0.006 0.000 0.271 25 G C 0.589 175.518 174.900 0.049 0.000 1.302 25 G CA -0.315 44.817 45.100 0.053 0.000 1.002 25 G HN 0.099 nan 8.290 nan 0.000 0.519 26 E N -0.511 119.718 120.200 0.049 0.000 2.371 26 E HA -0.029 4.324 4.350 0.006 0.000 0.194 26 E C 1.377 178.020 176.600 0.072 0.000 1.012 26 E CA 0.434 56.864 56.400 0.051 0.000 0.860 26 E CB 0.235 29.962 29.700 0.045 0.000 0.811 26 E HN 0.656 nan 8.360 nan 0.000 0.502 27 R N 0.657 121.211 120.500 0.089 0.000 2.782 27 R HA 0.281 4.625 4.340 0.006 0.000 0.293 27 R C -0.094 176.299 176.300 0.156 0.000 1.333 27 R CA -0.404 55.776 56.100 0.132 0.000 1.479 27 R CB 0.402 30.782 30.300 0.134 0.000 1.306 27 R HN -0.225 nan 8.270 nan 0.000 0.654 28 Q N 0.880 120.758 119.800 0.129 0.000 2.260 28 Q HA 0.404 4.748 4.340 0.006 0.000 0.242 28 Q C -0.425 175.663 176.000 0.146 0.000 0.932 28 Q CA -0.146 55.734 55.803 0.127 0.000 0.891 28 Q CB 2.118 30.909 28.738 0.088 0.000 1.222 28 Q HN 0.356 nan 8.270 nan 0.000 0.453 29 S N 1.793 117.573 115.700 0.134 0.000 2.634 29 S HA 0.663 5.136 4.470 0.006 0.000 0.296 29 S C -2.372 172.205 174.600 -0.040 0.000 1.104 29 S CA -1.120 57.102 58.200 0.038 0.000 0.920 29 S CB 2.118 65.339 63.200 0.035 0.000 1.111 29 S HN 0.452 nan 8.310 nan 0.000 0.493 30 P HA 0.515 nan 4.420 nan 0.000 0.282 30 P C -0.993 176.122 177.300 -0.310 0.000 1.287 30 P CA -0.428 62.339 63.100 -0.555 0.000 0.792 30 P CB 0.615 31.828 31.700 -0.812 0.000 1.163 31 V N -4.287 115.425 119.914 -0.337 0.000 3.130 31 V HA 0.561 4.685 4.120 0.006 0.000 0.310 31 V C -0.923 175.077 176.094 -0.157 0.000 1.158 31 V CA -1.100 61.061 62.300 -0.231 0.000 1.029 31 V CB 1.505 33.105 31.823 -0.372 0.000 1.057 31 V HN 0.446 nan 8.190 nan 0.000 0.436 32 D N 0.881 121.194 120.400 -0.145 0.000 2.264 32 D HA 0.457 5.100 4.640 0.006 0.000 0.250 32 D C -0.378 175.812 176.300 -0.183 0.000 1.113 32 D CA -0.210 53.717 54.000 -0.122 0.000 0.871 32 D CB 1.001 41.739 40.800 -0.104 0.000 1.167 32 D HN 0.657 nan 8.370 nan 0.000 0.447 33 I N 3.568 124.007 120.570 -0.218 0.000 2.291 33 I HA 0.113 4.287 4.170 0.006 0.000 0.292 33 I C 0.145 176.051 176.117 -0.352 0.000 1.064 33 I CA -0.493 60.583 61.300 -0.373 0.000 1.269 33 I CB 0.889 38.510 38.000 -0.632 0.000 1.418 33 I HN 0.373 nan 8.210 nan 0.000 0.485 34 D N 5.701 125.944 120.400 -0.261 0.000 2.365 34 D HA 0.018 4.661 4.640 0.006 0.000 0.237 34 D C 1.447 177.621 176.300 -0.211 0.000 1.190 34 D CA -0.136 53.759 54.000 -0.174 0.000 0.867 34 D CB 1.285 42.034 40.800 -0.086 0.000 1.050 34 D HN 0.664 nan 8.370 nan 0.000 0.491 35 T N 1.297 115.691 114.554 -0.267 0.000 2.977 35 T HA -0.173 4.181 4.350 0.006 0.000 0.271 35 T C 1.301 175.854 174.700 -0.245 0.000 1.105 35 T CA 1.032 62.990 62.100 -0.237 0.000 1.116 35 T CB -0.179 68.571 68.868 -0.197 0.000 0.878 35 T HN 0.473 nan 8.240 nan 0.000 0.509 36 H N 0.149 119.223 119.070 0.008 0.000 2.563 36 H HA 0.235 4.794 4.556 0.006 0.000 0.264 36 H C 1.680 177.009 175.328 0.001 0.000 0.957 36 H CA 1.042 57.097 56.048 0.012 0.000 1.173 36 H CB 0.242 30.007 29.762 0.005 0.000 1.420 36 H HN 0.434 nan 8.280 nan 0.000 0.551 37 T N 0.160 114.753 114.554 0.065 0.000 3.014 37 T HA 0.262 4.615 4.350 0.006 0.000 0.250 37 T C 1.121 175.829 174.700 0.014 0.000 1.060 37 T CA 0.132 62.252 62.100 0.033 0.000 1.040 37 T CB 0.194 69.065 68.868 0.006 0.000 0.971 37 T HN 0.296 nan 8.240 nan 0.000 0.497 38 A N 2.119 124.938 122.820 -0.001 0.000 2.498 38 A HA 0.410 4.733 4.320 0.006 0.000 0.239 38 A C 0.452 178.065 177.584 0.049 0.000 1.068 38 A CA 0.023 52.076 52.037 0.026 0.000 0.766 38 A CB 0.228 19.264 19.000 0.060 0.000 1.003 38 A HN -0.003 nan 8.150 nan 0.000 0.497 39 K N 2.057 122.490 120.400 0.055 0.000 2.240 39 K HA 0.215 4.539 4.320 0.006 0.000 0.271 39 K C -1.233 175.393 176.600 0.043 0.000 1.018 39 K CA -0.524 55.792 56.287 0.048 0.000 0.874 39 K CB 0.724 33.242 32.500 0.030 0.000 1.098 39 K HN 0.641 nan 8.250 nan 0.000 0.458 40 Y N 3.522 123.774 120.300 -0.080 0.000 2.569 40 Y HA 0.057 4.610 4.550 0.005 0.000 0.332 40 Y C -0.208 175.648 175.900 -0.072 0.000 1.120 40 Y CA -0.097 57.928 58.100 -0.125 0.000 1.416 40 Y CB 0.438 38.819 38.460 -0.133 0.000 1.210 40 Y HN 0.454 nan 8.280 nan 0.000 0.528 41 D N 9.423 129.451 120.400 -0.619 0.000 2.441 41 D HA 0.221 4.864 4.640 0.006 0.000 0.231 41 D C -1.982 173.859 176.300 -0.764 0.000 1.073 41 D CA -2.165 51.513 54.000 -0.537 0.000 0.850 41 D CB 1.794 42.454 40.800 -0.233 0.000 1.062 41 D HN 0.413 nan 8.370 nan 0.000 0.524 42 P HA -0.109 nan 4.420 nan 0.000 0.228 42 P C 0.955 178.126 177.300 -0.215 0.000 1.151 42 P CA 0.549 63.355 63.100 -0.491 0.000 0.770 42 P CB 0.260 31.812 31.700 -0.247 0.000 0.786 43 S N -1.296 114.295 115.700 -0.183 0.000 2.558 43 S HA 0.077 4.550 4.470 0.006 0.000 0.217 43 S C 0.933 175.497 174.600 -0.061 0.000 0.975 43 S CA -0.307 57.839 58.200 -0.090 0.000 0.912 43 S CB -0.946 62.214 63.200 -0.067 0.000 0.776 43 S HN 0.051 nan 8.310 nan 0.000 0.526 44 L N 2.657 123.830 121.223 -0.083 0.000 2.418 44 L HA 0.267 4.610 4.340 0.006 0.000 0.274 44 L C 0.301 177.189 176.870 0.029 0.000 1.135 44 L CA -0.227 54.610 54.840 -0.005 0.000 0.870 44 L CB 0.591 42.643 42.059 -0.012 0.000 1.154 44 L HN 0.169 nan 8.230 nan 0.000 0.462 45 K N 4.367 124.805 120.400 0.063 0.000 2.126 45 K HA 0.363 4.687 4.320 0.006 0.000 0.257 45 K C -2.298 174.372 176.600 0.116 0.000 1.007 45 K CA -1.683 54.639 56.287 0.058 0.000 0.928 45 K CB 0.203 32.719 32.500 0.027 0.000 1.013 45 K HN 0.271 nan 8.250 nan 0.000 0.473 46 P HA 0.033 nan 4.420 nan 0.000 0.272 46 P C -0.570 176.765 177.300 0.059 0.000 1.223 46 P CA -0.106 63.058 63.100 0.106 0.000 0.784 46 P CB 0.464 32.190 31.700 0.043 0.000 0.923 47 L N 1.081 122.330 121.223 0.043 0.000 2.439 47 L HA 0.252 4.595 4.340 0.006 0.000 0.269 47 L C 0.830 177.628 176.870 -0.120 0.000 1.179 47 L CA 0.284 55.054 54.840 -0.117 0.000 0.828 47 L CB 0.553 42.483 42.059 -0.215 0.000 1.106 47 L HN 0.351 nan 8.230 nan 0.000 0.467 48 S N 2.143 117.747 115.700 -0.160 0.000 2.669 48 S HA 0.500 4.973 4.470 0.006 0.000 0.315 48 S C -0.774 173.694 174.600 -0.220 0.000 1.106 48 S CA -0.633 57.475 58.200 -0.152 0.000 1.107 48 S CB 0.813 63.947 63.200 -0.111 0.000 0.990 48 S HN 0.273 nan 8.310 nan 0.000 0.471 49 V N 4.970 124.721 119.914 -0.271 0.000 2.347 49 V HA 0.477 4.600 4.120 0.006 0.000 0.280 49 V C -0.065 175.806 176.094 -0.372 0.000 1.021 49 V CA -0.567 61.463 62.300 -0.449 0.000 0.847 49 V CB 1.467 32.922 31.823 -0.613 0.000 0.990 49 V HN 0.855 nan 8.190 nan 0.000 0.444 50 S N 4.975 120.511 115.700 -0.273 0.000 2.516 50 S HA 0.452 4.925 4.470 0.006 0.000 0.268 50 S C -0.284 174.382 174.600 0.110 0.000 1.251 50 S CA -0.362 57.787 58.200 -0.086 0.000 1.153 50 S CB 0.144 63.324 63.200 -0.033 0.000 1.009 50 S HN 0.661 nan 8.310 nan 0.000 0.479 51 Y N 1.546 121.828 120.300 -0.030 0.000 2.531 51 Y HA 0.114 4.668 4.550 0.008 0.000 0.249 51 Y C 1.843 177.738 175.900 -0.008 0.000 1.168 51 Y CA -1.401 56.683 58.100 -0.026 0.000 1.226 51 Y CB -0.243 38.195 38.460 -0.036 0.000 1.177 51 Y HN 0.573 nan 8.280 nan 0.000 0.527 52 D N -0.558 119.921 120.400 0.133 0.000 2.265 52 D HA -0.181 4.462 4.640 0.006 0.000 0.208 52 D C 0.874 177.215 176.300 0.067 0.000 0.977 52 D CA 1.091 55.136 54.000 0.075 0.000 0.871 52 D CB 0.089 40.913 40.800 0.040 0.000 0.925 52 D HN 0.275 nan 8.370 nan 0.000 0.485 53 Q N 0.146 119.993 119.800 0.078 0.000 2.198 53 Q HA 0.338 4.681 4.340 0.006 0.000 0.209 53 Q C 0.231 176.283 176.000 0.087 0.000 0.848 53 Q CA -0.218 55.625 55.803 0.067 0.000 0.974 53 Q CB 1.031 29.801 28.738 0.054 0.000 1.115 53 Q HN 0.317 nan 8.270 nan 0.000 0.494 54 A N 1.228 124.111 122.820 0.104 0.000 2.565 54 A HA 0.193 4.516 4.320 0.006 0.000 0.237 54 A C 0.073 177.787 177.584 0.216 0.000 1.053 54 A CA 0.658 52.786 52.037 0.152 0.000 0.755 54 A CB 0.185 19.247 19.000 0.103 0.000 0.980 54 A HN 0.080 nan 8.150 nan 0.000 0.506 55 T N 2.691 117.416 114.554 0.286 0.000 2.991 55 T HA 0.427 4.780 4.350 0.006 0.000 0.347 55 T C 0.209 174.968 174.700 0.100 0.000 1.122 55 T CA -0.040 62.159 62.100 0.166 0.000 1.062 55 T CB 0.420 69.349 68.868 0.103 0.000 1.043 55 T HN 0.937 nan 8.240 nan 0.000 0.491 56 S N 3.136 118.768 115.700 -0.113 0.000 2.580 56 S HA 0.517 4.990 4.470 0.006 0.000 0.274 56 S C 0.839 175.284 174.600 -0.258 0.000 1.329 56 S CA -0.768 57.089 58.200 -0.572 0.000 1.036 56 S CB 0.926 63.797 63.200 -0.548 0.000 0.919 56 S HN 0.582 nan 8.310 nan 0.000 0.515 57 L N 0.416 121.492 121.223 -0.246 0.000 2.641 57 L HA 0.490 4.833 4.340 0.006 0.000 0.207 57 L C 1.126 177.966 176.870 -0.051 0.000 1.049 57 L CA -0.043 54.735 54.840 -0.103 0.000 0.866 57 L CB 0.201 42.220 42.059 -0.067 0.000 1.264 57 L HN 0.745 nan 8.230 nan 0.000 0.483 58 R N -0.050 120.410 120.500 -0.066 0.000 2.716 58 R HA 0.534 4.877 4.340 0.006 0.000 0.271 58 R C -2.081 174.162 176.300 -0.095 0.000 1.028 58 R CA -0.589 55.494 56.100 -0.027 0.000 0.883 58 R CB 2.727 32.999 30.300 -0.046 0.000 1.250 58 R HN -0.006 nan 8.270 nan 0.000 0.465 59 I N 3.437 123.922 120.570 -0.143 0.000 2.509 59 I HA 0.507 4.680 4.170 0.006 0.000 0.293 59 I C -1.757 174.260 176.117 -0.167 0.000 1.020 59 I CA -1.096 60.040 61.300 -0.274 0.000 1.088 59 I CB 1.771 39.405 38.000 -0.611 0.000 1.267 59 I HN 0.612 nan 8.210 nan 0.000 0.430 60 L N 7.721 128.880 121.223 -0.106 0.000 2.445 60 L HA 0.544 4.887 4.340 0.006 0.000 0.262 60 L C -1.487 175.384 176.870 0.001 0.000 0.974 60 L CA -0.346 54.459 54.840 -0.059 0.000 0.822 60 L CB 1.901 43.928 42.059 -0.054 0.000 1.339 60 L HN 0.604 nan 8.230 nan 0.000 0.409 61 N N 2.511 121.210 118.700 -0.002 0.000 2.439 61 N HA 0.198 4.942 4.740 0.006 0.000 0.249 61 N C -0.320 175.202 175.510 0.020 0.000 1.003 61 N CA -0.227 52.848 53.050 0.042 0.000 0.942 61 N CB 0.727 39.224 38.487 0.018 0.000 1.115 61 N HN 0.800 nan 8.380 nan 0.000 0.505 62 N N 3.022 121.735 118.700 0.022 0.000 2.268 62 N HA 0.162 4.906 4.740 0.006 0.000 0.204 62 N C 1.040 176.541 175.510 -0.015 0.000 1.124 62 N CA 0.314 53.357 53.050 -0.011 0.000 0.838 62 N CB 0.121 38.588 38.487 -0.034 0.000 0.994 62 N HN 0.643 nan 8.380 nan 0.000 0.489 63 G N -1.383 107.441 108.800 0.040 0.000 2.217 63 G HA2 -0.267 3.696 3.960 0.006 0.000 0.246 63 G HA3 -0.267 3.696 3.960 0.006 0.000 0.246 63 G C 0.811 175.822 174.900 0.185 0.000 0.990 63 G CA 0.331 45.478 45.100 0.079 0.000 0.627 63 G HN 0.862 nan 8.290 nan 0.000 0.522 64 A N -1.072 121.828 122.820 0.134 0.000 2.138 64 A HA 0.962 5.285 4.320 0.006 0.000 0.203 64 A C 1.063 178.752 177.584 0.176 0.000 1.286 64 A CA 2.073 54.269 52.037 0.266 0.000 0.929 64 A CB 0.276 19.396 19.000 0.201 0.000 0.975 64 A HN 2.376 nan 8.150 nan 0.000 0.480 65 A N -1.189 121.676 122.820 0.075 0.000 2.457 65 A HA 0.574 4.898 4.320 0.006 0.000 0.305 65 A C -1.551 176.123 177.584 0.150 0.000 1.110 65 A CA -0.228 51.843 52.037 0.058 0.000 0.616 65 A CB -0.342 18.587 19.000 -0.118 0.000 1.371 65 A HN 1.200 nan 8.150 nan 0.000 0.525 66 F N 0.280 120.306 119.950 0.127 0.000 2.482 66 F HA 0.754 5.271 4.527 -0.015 0.000 0.331 66 F C -0.471 175.329 175.800 0.000 0.000 1.115 66 F CA -0.807 57.191 58.000 -0.002 0.000 0.955 66 F CB 1.226 40.166 39.000 -0.101 0.000 1.136 66 F HN 0.489 nan 8.300 nan 0.000 0.452 67 N N 2.244 120.963 118.700 0.032 0.000 2.399 67 N HA 0.552 5.295 4.740 0.006 0.000 0.295 67 N C -1.561 173.846 175.510 -0.173 0.000 1.048 67 N CA -0.991 52.014 53.050 -0.075 0.000 0.886 67 N CB 2.577 41.022 38.487 -0.070 0.000 1.185 67 N HN 0.431 nan 8.380 nan 0.000 0.487 68 V N 2.433 122.097 119.914 -0.418 0.000 2.350 68 V HA 0.177 4.300 4.120 0.006 0.000 0.276 68 V C -0.107 175.764 176.094 -0.372 0.000 1.028 68 V CA -0.468 61.492 62.300 -0.566 0.000 0.860 68 V CB 0.892 32.020 31.823 -1.159 0.000 0.990 68 V HN 0.658 nan 8.190 nan 0.000 0.453 69 E N 4.233 124.275 120.200 -0.264 0.000 2.242 69 E HA 0.612 4.965 4.350 0.006 0.000 0.275 69 E C -1.329 175.127 176.600 -0.240 0.000 1.002 69 E CA -0.379 55.950 56.400 -0.117 0.000 0.841 69 E CB 1.743 31.393 29.700 -0.083 0.000 1.109 69 E HN 0.474 nan 8.360 nan 0.000 0.394 70 F N 0.432 120.368 119.950 -0.022 0.000 2.598 70 F HA 0.178 4.709 4.527 0.006 0.000 0.327 70 F C 0.220 176.037 175.800 0.030 0.000 1.057 70 F CA -1.149 56.858 58.000 0.012 0.000 0.957 70 F CB 1.192 40.193 39.000 0.002 0.000 1.278 70 F HN 0.311 nan 8.300 nan 0.000 0.484 71 D N 1.270 121.799 120.400 0.216 0.000 2.338 71 D HA 0.096 4.739 4.640 0.006 0.000 0.255 71 D C -0.200 176.209 176.300 0.182 0.000 1.237 71 D CA -0.174 53.918 54.000 0.154 0.000 0.883 71 D CB 0.371 41.236 40.800 0.109 0.000 1.087 71 D HN 0.512 nan 8.370 nan 0.000 0.485 72 D N 1.269 121.792 120.400 0.205 0.000 2.643 72 D HA -0.024 4.619 4.640 0.006 0.000 0.244 72 D C 0.569 177.029 176.300 0.267 0.000 1.257 72 D CA -0.277 53.870 54.000 0.245 0.000 0.831 72 D CB -0.343 40.713 40.800 0.427 0.000 1.043 72 D HN 0.191 nan 8.370 nan 0.000 0.488 73 S N -1.207 114.601 115.700 0.180 0.000 2.558 73 S HA 0.102 4.575 4.470 0.006 0.000 0.217 73 S C 0.654 175.324 174.600 0.116 0.000 0.975 73 S CA -0.112 58.183 58.200 0.159 0.000 0.912 73 S CB 0.072 63.340 63.200 0.113 0.000 0.776 73 S HN 0.293 nan 8.310 nan 0.000 0.526 74 Q N -0.041 119.810 119.800 0.086 0.000 2.590 74 Q HA 0.323 4.667 4.340 0.006 0.000 0.295 74 Q C -1.875 174.131 176.000 0.010 0.000 0.973 74 Q CA -0.928 54.902 55.803 0.044 0.000 0.768 74 Q CB 1.000 29.763 28.738 0.042 0.000 1.479 74 Q HN 0.044 nan 8.270 nan 0.000 0.419 75 D N 1.668 122.060 120.400 -0.014 0.000 2.671 75 D HA 0.065 4.708 4.640 0.006 0.000 0.228 75 D C 0.247 176.547 176.300 0.001 0.000 1.102 75 D CA 0.444 54.423 54.000 -0.034 0.000 1.044 75 D CB 0.390 41.163 40.800 -0.046 0.000 1.113 75 D HN 0.301 nan 8.370 nan 0.000 0.480 76 K N 0.249 120.660 120.400 0.020 0.000 2.099 76 K HA 0.140 4.463 4.320 0.006 0.000 0.203 76 K C 0.759 177.395 176.600 0.061 0.000 1.047 76 K CA 0.477 56.791 56.287 0.045 0.000 0.963 76 K CB 0.550 33.089 32.500 0.065 0.000 0.759 76 K HN 0.120 nan 8.250 nan 0.000 0.451 77 A N 1.835 124.687 122.820 0.052 0.000 2.363 77 A HA 0.480 4.803 4.320 0.006 0.000 0.296 77 A C -0.548 177.127 177.584 0.152 0.000 1.237 77 A CA -0.690 51.413 52.037 0.110 0.000 0.773 77 A CB 0.756 19.686 19.000 -0.118 0.000 1.153 77 A HN 0.033 nan 8.150 nan 0.000 0.473 78 V N 0.534 120.563 119.914 0.192 0.000 3.040 78 V HA 0.924 5.047 4.120 0.006 0.000 0.312 78 V C -1.106 175.020 176.094 0.053 0.000 1.115 78 V CA -1.036 61.337 62.300 0.120 0.000 0.998 78 V CB 1.763 33.591 31.823 0.008 0.000 1.042 78 V HN 0.992 nan 8.190 nan 0.000 0.433 79 L N 2.977 124.174 121.223 -0.044 0.000 2.362 79 L HA 0.896 5.240 4.340 0.006 0.000 0.275 79 L C -0.395 176.377 176.870 -0.162 0.000 0.998 79 L CA -0.052 54.644 54.840 -0.240 0.000 0.820 79 L CB 1.508 43.200 42.059 -0.611 0.000 1.270 79 L HN 1.131 nan 8.230 nan 0.000 0.415 80 K N 3.129 123.426 120.400 -0.172 0.000 2.466 80 K HA 0.962 5.285 4.320 0.006 0.000 0.277 80 K C -0.111 176.404 176.600 -0.141 0.000 1.039 80 K CA -0.517 55.703 56.287 -0.111 0.000 0.904 80 K CB 1.064 33.529 32.500 -0.058 0.000 1.506 80 K HN 1.055 nan 8.250 nan 0.000 0.441 81 G N -0.490 108.252 108.800 -0.097 0.000 2.593 81 G HA2 0.177 4.140 3.960 0.006 0.000 0.237 81 G HA3 0.177 4.140 3.960 0.006 0.000 0.237 81 G C 0.594 175.426 174.900 -0.113 0.000 1.312 81 G CA 0.329 45.378 45.100 -0.084 0.000 0.896 81 G HN 1.871 nan 8.290 nan 0.000 0.574 82 G N -0.771 107.991 108.800 -0.062 0.000 2.574 82 G HA2 -0.034 3.929 3.960 0.006 0.000 0.286 82 G HA3 -0.034 3.929 3.960 0.006 0.000 0.286 82 G C -0.401 174.499 174.900 -0.000 0.000 1.212 82 G CA 1.639 46.719 45.100 -0.034 0.000 0.979 82 G HN 1.611 nan 8.290 nan 0.000 0.557 83 P HA 0.276 nan 4.420 nan 0.000 0.261 83 P C 0.664 177.931 177.300 -0.055 0.000 1.268 83 P CA 0.128 63.224 63.100 -0.008 0.000 0.833 83 P CB 0.026 31.742 31.700 0.026 0.000 1.231 84 L N 0.488 121.643 121.223 -0.114 0.000 2.395 84 L HA 0.351 4.695 4.340 0.006 0.000 0.269 84 L C 0.349 177.228 176.870 0.014 0.000 1.133 84 L CA -0.179 54.603 54.840 -0.096 0.000 0.812 84 L CB 0.390 42.297 42.059 -0.253 0.000 1.125 84 L HN -0.221 nan 8.230 nan 0.000 0.452 85 D N 2.188 122.649 120.400 0.102 0.000 2.425 85 D HA 0.545 5.188 4.640 0.006 0.000 0.240 85 D C 0.369 176.735 176.300 0.110 0.000 1.080 85 D CA 0.380 54.426 54.000 0.077 0.000 0.836 85 D CB 1.937 42.770 40.800 0.054 0.000 1.125 85 D HN 0.776 nan 8.370 nan 0.000 0.525 86 G N 2.054 110.885 108.800 0.051 0.000 2.582 86 G HA2 -0.149 3.815 3.960 0.006 0.000 0.222 86 G HA3 -0.149 3.815 3.960 0.006 0.000 0.222 86 G C -0.593 174.333 174.900 0.042 0.000 1.311 86 G CA -0.862 44.238 45.100 -0.001 0.000 0.915 86 G HN 0.415 nan 8.290 nan 0.000 0.528 87 T N 0.725 115.240 114.554 -0.065 0.000 2.797 87 T HA 0.629 4.983 4.350 0.006 0.000 0.279 87 T C -1.146 173.461 174.700 -0.155 0.000 0.991 87 T CA -0.022 62.050 62.100 -0.046 0.000 0.979 87 T CB 1.258 70.066 68.868 -0.100 0.000 0.943 87 T HN 0.501 nan 8.240 nan 0.000 0.444 88 Y N 1.818 122.014 120.300 -0.173 0.000 2.341 88 Y HA 0.471 5.024 4.550 0.004 0.000 0.338 88 Y C 0.800 176.587 175.900 -0.188 0.000 0.965 88 Y CA -1.097 56.894 58.100 -0.182 0.000 1.108 88 Y CB 1.202 39.586 38.460 -0.127 0.000 1.180 88 Y HN 0.351 nan 8.280 nan 0.000 0.458 89 R N 2.686 122.989 120.500 -0.329 0.000 2.297 89 R HA 0.380 4.723 4.340 0.006 0.000 0.308 89 R C -0.910 175.298 176.300 -0.153 0.000 1.029 89 R CA -1.130 54.771 56.100 -0.331 0.000 0.929 89 R CB 1.208 31.083 30.300 -0.709 0.000 1.046 89 R HN 0.543 nan 8.270 nan 0.000 0.461 90 L N 4.174 125.370 121.223 -0.045 0.000 2.455 90 L HA 0.091 4.434 4.340 0.006 0.000 0.272 90 L C 0.527 177.328 176.870 -0.114 0.000 1.174 90 L CA 0.832 55.495 54.840 -0.295 0.000 0.869 90 L CB 0.532 42.274 42.059 -0.529 0.000 1.130 90 L HN 0.811 nan 8.230 nan 0.000 0.474 91 I N 2.383 122.947 120.570 -0.010 0.000 3.718 91 I HA 0.200 4.373 4.170 0.006 0.000 0.297 91 I C -0.302 175.900 176.117 0.141 0.000 1.220 91 I CA 0.063 61.454 61.300 0.152 0.000 1.381 91 I CB 0.279 38.412 38.000 0.220 0.000 1.238 91 I HN 0.898 nan 8.210 nan 0.000 0.448 92 Q N 0.457 120.306 119.800 0.081 0.000 2.702 92 Q HA 0.398 4.741 4.340 0.006 0.000 0.289 92 Q C -1.305 174.795 176.000 0.166 0.000 0.923 92 Q CA -0.805 55.087 55.803 0.148 0.000 0.787 92 Q CB 1.408 30.173 28.738 0.045 0.000 1.476 92 Q HN 0.156 nan 8.270 nan 0.000 0.402 93 F N -1.136 118.903 119.950 0.147 0.000 2.599 93 F HA 0.916 5.450 4.527 0.012 0.000 0.311 93 F C -1.017 174.761 175.800 -0.037 0.000 1.076 93 F CA -0.590 57.402 58.000 -0.013 0.000 0.937 93 F CB 1.914 40.870 39.000 -0.074 0.000 1.282 93 F HN 0.886 nan 8.300 nan 0.000 0.460 94 H N -0.315 118.820 119.070 0.109 0.000 2.960 94 H HA 0.655 5.217 4.556 0.011 0.000 0.323 94 H C -2.248 172.892 175.328 -0.313 0.000 1.326 94 H CA -1.130 54.825 56.048 -0.154 0.000 1.124 94 H CB 1.790 31.463 29.762 -0.148 0.000 1.853 94 H HN 0.652 nan 8.280 nan 0.000 0.536 95 F N -0.315 119.538 119.950 -0.162 0.000 2.631 95 F HA 0.502 5.028 4.527 -0.002 0.000 0.328 95 F C 0.129 175.935 175.800 0.010 0.000 1.067 95 F CA -0.669 57.342 58.000 0.017 0.000 0.969 95 F CB 1.847 40.989 39.000 0.237 0.000 1.332 95 F HN 0.418 nan 8.300 nan 0.000 0.490 96 H N -0.023 119.376 119.070 0.549 0.000 2.667 96 H HA 0.359 4.921 4.556 0.011 0.000 0.353 96 H C -1.520 174.127 175.328 0.531 0.000 1.072 96 H CA -0.902 55.337 56.048 0.319 0.000 1.214 96 H CB 2.130 32.040 29.762 0.246 0.000 1.600 96 H HN 0.810 nan 8.280 nan 0.000 0.527 97 W N 1.593 123.138 121.300 0.409 0.000 3.018 97 W HA 0.694 5.346 4.660 -0.014 0.000 0.352 97 W C -0.796 175.938 176.519 0.357 0.000 1.230 97 W CA -1.304 56.245 57.345 0.339 0.000 1.162 97 W CB 0.514 30.189 29.460 0.359 0.000 1.483 97 W HN 0.691 nan 8.180 nan 0.000 0.584 98 G N -0.291 108.805 108.800 0.493 0.000 2.820 98 G HA2 0.434 4.398 3.960 0.006 0.000 0.291 98 G HA3 0.434 4.398 3.960 0.006 0.000 0.291 98 G C 0.153 175.294 174.900 0.402 0.000 1.323 98 G CA -0.435 44.913 45.100 0.415 0.000 1.055 98 G HN 0.925 nan 8.290 nan 0.000 0.520 99 S N -1.514 114.375 115.700 0.316 0.000 2.528 99 S HA 0.307 4.781 4.470 0.006 0.000 0.219 99 S C 0.608 175.319 174.600 0.184 0.000 0.985 99 S CA 0.034 58.381 58.200 0.246 0.000 0.914 99 S CB -0.285 63.038 63.200 0.206 0.000 0.776 99 S HN 0.302 nan 8.310 nan 0.000 0.526 100 L N 0.794 122.120 121.223 0.172 0.000 2.376 100 L HA 0.488 4.832 4.340 0.006 0.000 0.258 100 L C -0.091 176.835 176.870 0.093 0.000 1.013 100 L CA -0.902 54.005 54.840 0.112 0.000 0.822 100 L CB 1.598 43.713 42.059 0.093 0.000 1.388 100 L HN -0.175 nan 8.230 nan 0.000 0.413 101 D N 1.313 121.747 120.400 0.057 0.000 2.309 101 D HA -0.085 4.558 4.640 0.006 0.000 0.212 101 D C 1.683 177.992 176.300 0.015 0.000 0.968 101 D CA 1.236 55.259 54.000 0.039 0.000 0.882 101 D CB 0.127 40.938 40.800 0.019 0.000 0.918 101 D HN 0.837 nan 8.370 nan 0.000 0.503 102 G N 0.091 108.894 108.800 0.004 0.000 2.920 102 G HA2 -0.031 3.933 3.960 0.006 0.000 0.208 102 G HA3 -0.031 3.933 3.960 0.006 0.000 0.208 102 G C 0.524 175.378 174.900 -0.077 0.000 1.159 102 G CA 0.028 45.105 45.100 -0.039 0.000 0.784 102 G HN 0.365 nan 8.290 nan 0.000 0.535 103 Q N -3.411 116.351 119.800 -0.064 0.000 2.534 103 Q HA 0.617 4.960 4.340 0.006 0.000 0.290 103 Q C 0.100 175.980 176.000 -0.201 0.000 0.991 103 Q CA -0.541 55.138 55.803 -0.208 0.000 0.783 103 Q CB 1.554 30.205 28.738 -0.145 0.000 1.470 103 Q HN 0.340 nan 8.270 nan 0.000 0.406 104 G N 0.531 108.988 108.800 -0.572 0.000 3.505 104 G HA2 -0.161 3.802 3.960 0.006 0.000 0.210 104 G HA3 -0.161 3.802 3.960 0.006 0.000 0.210 104 G C 0.077 174.852 174.900 -0.207 0.000 1.047 104 G CA 0.078 44.999 45.100 -0.297 0.000 0.884 104 G HN 1.123 nan 8.290 nan 0.000 0.434 105 S N 0.551 116.179 115.700 -0.119 0.000 2.593 105 S HA 0.583 5.057 4.470 0.006 0.000 0.269 105 S C 0.846 175.456 174.600 0.016 0.000 1.334 105 S CA 0.659 58.941 58.200 0.135 0.000 1.015 105 S CB 2.029 65.460 63.200 0.386 0.000 0.912 105 S HN 0.390 nan 8.310 nan 0.000 0.541 106 E N 0.682 120.987 120.200 0.176 0.000 2.079 106 E HA 0.040 4.393 4.350 0.006 0.000 0.191 106 E C -0.072 176.535 176.600 0.011 0.000 0.961 106 E CA 0.482 56.936 56.400 0.090 0.000 0.823 106 E CB -0.183 29.526 29.700 0.015 0.000 0.789 106 E HN 0.772 nan 8.360 nan 0.000 0.459 107 H N 0.606 119.795 119.070 0.199 0.000 2.607 107 H HA 0.157 4.716 4.556 0.005 0.000 0.367 107 H C 0.082 175.554 175.328 0.241 0.000 1.181 107 H CA 0.451 56.617 56.048 0.196 0.000 1.402 107 H CB 0.981 30.909 29.762 0.276 0.000 1.474 107 H HN 0.026 nan 8.280 nan 0.000 0.596 108 T N -1.280 113.385 114.554 0.185 0.000 2.906 108 T HA 0.603 4.956 4.350 0.006 0.000 0.295 108 T C -0.955 173.712 174.700 -0.055 0.000 1.075 108 T CA -1.017 61.085 62.100 0.003 0.000 1.005 108 T CB 1.194 70.018 68.868 -0.072 0.000 1.136 108 T HN 0.274 nan 8.240 nan 0.000 0.498 109 V N 2.416 122.242 119.914 -0.146 0.000 2.376 109 V HA 0.365 4.489 4.120 0.006 0.000 0.287 109 V C -0.492 175.512 176.094 -0.150 0.000 1.015 109 V CA -0.617 61.577 62.300 -0.176 0.000 0.834 109 V CB 0.684 32.445 31.823 -0.103 0.000 1.001 109 V HN 1.120 nan 8.190 nan 0.000 0.428 110 D N 4.799 125.109 120.400 -0.150 0.000 2.708 110 D HA -0.172 4.471 4.640 0.006 0.000 0.236 110 D C 1.039 177.285 176.300 -0.090 0.000 1.146 110 D CA 0.893 54.835 54.000 -0.096 0.000 0.662 110 D CB -0.439 40.325 40.800 -0.060 0.000 1.059 110 D HN 0.814 nan 8.370 nan 0.000 0.428 111 K N -2.637 117.702 120.400 -0.103 0.000 3.547 111 K HA -0.257 4.066 4.320 0.006 0.000 0.309 111 K C 0.538 177.055 176.600 -0.137 0.000 1.324 111 K CA 1.271 57.498 56.287 -0.099 0.000 0.988 111 K CB -1.304 31.152 32.500 -0.072 0.000 1.261 111 K HN 0.582 nan 8.250 nan 0.000 0.444 112 K N 2.309 122.601 120.400 -0.181 0.000 2.297 112 K HA 0.151 4.475 4.320 0.006 0.000 0.286 112 K C -0.316 176.068 176.600 -0.360 0.000 1.053 112 K CA -0.001 56.118 56.287 -0.281 0.000 0.940 112 K CB 0.576 32.870 32.500 -0.343 0.000 1.019 112 K HN -0.021 nan 8.250 nan 0.000 0.475 113 K N 3.129 123.314 120.400 -0.359 0.000 2.110 113 K HA 0.227 4.550 4.320 0.006 0.000 0.263 113 K C -0.943 175.399 176.600 -0.431 0.000 0.975 113 K CA -0.651 55.441 56.287 -0.325 0.000 0.895 113 K CB 0.962 33.290 32.500 -0.287 0.000 1.060 113 K HN 0.392 nan 8.250 nan 0.000 0.448 114 Y N -0.438 119.763 120.300 -0.164 0.000 2.568 114 Y HA 0.244 4.796 4.550 0.004 0.000 0.327 114 Y C 1.207 177.098 175.900 -0.014 0.000 1.163 114 Y CA -0.344 57.714 58.100 -0.072 0.000 1.219 114 Y CB 1.453 39.910 38.460 -0.004 0.000 1.308 114 Y HN 0.743 nan 8.280 nan 0.000 0.503 115 A N 0.981 123.930 122.820 0.215 0.000 2.019 115 A HA 0.345 4.668 4.320 0.006 0.000 0.219 115 A C 0.761 178.482 177.584 0.229 0.000 1.164 115 A CA 1.738 53.867 52.037 0.154 0.000 0.644 115 A CB -0.517 18.552 19.000 0.115 0.000 0.805 115 A HN 0.776 nan 8.150 nan 0.000 0.449 116 A N -1.846 121.160 122.820 0.310 0.000 2.564 116 A HA 0.662 4.985 4.320 0.006 0.000 0.291 116 A C -1.051 176.795 177.584 0.436 0.000 1.102 116 A CA -0.214 52.071 52.037 0.414 0.000 0.660 116 A CB 0.696 19.974 19.000 0.464 0.000 1.283 116 A HN 0.217 nan 8.150 nan 0.000 0.430 117 E N 0.010 120.481 120.200 0.452 0.000 2.278 117 E HA 0.501 4.855 4.350 0.006 0.000 0.272 117 E C -2.002 174.696 176.600 0.163 0.000 0.890 117 E CA -0.640 55.939 56.400 0.298 0.000 0.770 117 E CB 1.734 31.591 29.700 0.261 0.000 1.212 117 E HN 0.749 nan 8.360 nan 0.000 0.415 118 L N 4.691 125.941 121.223 0.046 0.000 2.289 118 L HA 0.412 4.755 4.340 0.006 0.000 0.285 118 L C -1.427 175.374 176.870 -0.115 0.000 1.049 118 L CA -0.031 54.645 54.840 -0.273 0.000 0.804 118 L CB 0.897 42.770 42.059 -0.311 0.000 1.195 118 L HN 0.625 nan 8.230 nan 0.000 0.428 119 H N 5.646 124.543 119.070 -0.288 0.000 2.646 119 H HA 0.447 5.006 4.556 0.005 0.000 0.328 119 H C -1.040 174.171 175.328 -0.196 0.000 0.998 119 H CA -0.844 55.099 56.048 -0.175 0.000 1.225 119 H CB 1.378 31.027 29.762 -0.189 0.000 1.457 119 H HN 0.501 nan 8.280 nan 0.000 0.505 120 L N 4.735 125.992 121.223 0.056 0.000 2.262 120 L HA 0.259 4.603 4.340 0.006 0.000 0.288 120 L C -0.412 176.445 176.870 -0.021 0.000 1.035 120 L CA -0.726 54.125 54.840 0.019 0.000 0.820 120 L CB 1.106 43.214 42.059 0.081 0.000 1.204 120 L HN 0.359 nan 8.230 nan 0.000 0.424 121 V N 2.865 122.743 119.914 -0.060 0.000 2.432 121 V HA 0.323 4.446 4.120 0.006 0.000 0.275 121 V C -0.412 175.629 176.094 -0.087 0.000 1.043 121 V CA -0.587 61.731 62.300 0.029 0.000 0.925 121 V CB 0.750 32.682 31.823 0.182 0.000 0.985 121 V HN 0.618 nan 8.190 nan 0.000 0.466 122 H N 3.450 122.619 119.070 0.164 0.000 2.690 122 H HA 0.653 5.214 4.556 0.008 0.000 0.368 122 H C -0.697 174.874 175.328 0.406 0.000 1.150 122 H CA -0.698 55.473 56.048 0.205 0.000 1.174 122 H CB 1.596 31.431 29.762 0.122 0.000 1.684 122 H HN 0.785 nan 8.280 nan 0.000 0.538 123 W N 1.053 122.583 121.300 0.385 0.000 2.761 123 W HA 0.428 5.091 4.660 0.005 0.000 0.340 123 W C -0.688 175.827 176.519 -0.006 0.000 1.072 123 W CA -0.925 56.580 57.345 0.267 0.000 1.215 123 W CB 0.976 30.602 29.460 0.278 0.000 1.420 123 W HN 0.450 nan 8.180 nan 0.000 0.519 124 N N 2.408 121.078 118.700 -0.052 0.000 2.438 124 N HA -0.057 4.686 4.740 0.006 0.000 0.267 124 N C 1.496 176.928 175.510 -0.130 0.000 1.222 124 N CA 0.867 53.549 53.050 -0.613 0.000 0.930 124 N CB 1.185 39.382 38.487 -0.484 0.000 1.083 124 N HN 0.531 nan 8.380 nan 0.000 0.476 125 T N 1.280 115.611 114.554 -0.371 0.000 2.977 125 T HA -0.217 4.137 4.350 0.006 0.000 0.271 125 T C 1.577 176.245 174.700 -0.053 0.000 1.105 125 T CA 1.314 63.298 62.100 -0.193 0.000 1.116 125 T CB -0.115 68.577 68.868 -0.294 0.000 0.878 125 T HN 0.713 nan 8.240 nan 0.000 0.509 126 K N 0.108 120.352 120.400 -0.261 0.000 2.280 126 K HA -0.117 4.206 4.320 0.006 0.000 0.202 126 K C 1.080 177.496 176.600 -0.307 0.000 1.047 126 K CA 1.078 57.159 56.287 -0.345 0.000 0.942 126 K CB -0.495 31.665 32.500 -0.566 0.000 0.739 126 K HN 0.411 nan 8.250 nan 0.000 0.457 127 Y N 0.483 120.837 120.300 0.091 0.000 2.466 127 Y HA 0.269 4.823 4.550 0.005 0.000 0.272 127 Y C 1.834 177.781 175.900 0.078 0.000 1.169 127 Y CA -0.029 58.111 58.100 0.068 0.000 1.285 127 Y CB 0.418 38.896 38.460 0.029 0.000 1.078 127 Y HN 0.385 nan 8.280 nan 0.000 0.523 128 G N 0.709 109.686 108.800 0.295 0.000 2.609 128 G HA2 -0.370 3.593 3.960 0.006 0.000 0.235 128 G HA3 -0.370 3.593 3.960 0.006 0.000 0.235 128 G C -0.040 174.888 174.900 0.047 0.000 1.177 128 G CA 0.869 46.102 45.100 0.221 0.000 0.707 128 G HN 0.530 nan 8.290 nan 0.000 0.513 129 D N -2.296 117.915 120.400 -0.314 0.000 2.622 129 D HA 0.542 5.185 4.640 0.006 0.000 0.255 129 D C 0.499 176.217 176.300 -0.971 0.000 1.246 129 D CA -0.284 53.208 54.000 -0.846 0.000 0.795 129 D CB -0.034 40.555 40.800 -0.352 0.000 1.369 129 D HN 0.246 nan 8.370 nan 0.000 0.425 130 F N 1.193 120.355 119.950 -1.314 0.000 2.126 130 F HA 0.033 4.565 4.527 0.008 0.000 0.299 130 F C 2.175 177.746 175.800 -0.381 0.000 1.096 130 F CA 2.537 60.032 58.000 -0.841 0.000 1.255 130 F CB -0.471 38.159 39.000 -0.618 0.000 0.997 130 F HN 0.546 nan 8.300 nan 0.000 0.479 131 G N 0.318 108.966 108.800 -0.254 0.000 2.442 131 G HA2 -0.246 3.717 3.960 0.006 0.000 0.219 131 G HA3 -0.246 3.717 3.960 0.006 0.000 0.219 131 G C 1.770 176.504 174.900 -0.276 0.000 1.141 131 G CA 0.811 45.775 45.100 -0.226 0.000 0.763 131 G HN 0.213 nan 8.290 nan 0.000 0.554 132 K N 0.786 121.033 120.400 -0.253 0.000 2.076 132 K HA 0.190 4.513 4.320 0.006 0.000 0.204 132 K C 2.892 179.298 176.600 -0.323 0.000 1.051 132 K CA 0.977 57.134 56.287 -0.217 0.000 0.949 132 K CB -0.762 31.675 32.500 -0.106 0.000 0.726 132 K HN 0.241 nan 8.250 nan 0.000 0.443 133 A N 1.729 124.365 122.820 -0.306 0.000 1.940 133 A HA -0.146 4.177 4.320 0.006 0.000 0.219 133 A C 2.280 179.635 177.584 -0.381 0.000 1.176 133 A CA 2.076 53.941 52.037 -0.286 0.000 0.631 133 A CB -0.908 18.086 19.000 -0.010 0.000 0.814 133 A HN 0.166 nan 8.150 nan 0.000 0.446 134 V N -3.003 116.620 119.914 -0.484 0.000 3.078 134 V HA -0.128 3.995 4.120 0.006 0.000 0.265 134 V C 1.458 177.380 176.094 -0.287 0.000 1.122 134 V CA 1.723 63.776 62.300 -0.412 0.000 1.141 134 V CB -0.748 30.774 31.823 -0.503 0.000 0.735 134 V HN 0.523 nan 8.190 nan 0.000 0.498 135 Q N 0.182 119.800 119.800 -0.303 0.000 2.320 135 Q HA 0.279 4.622 4.340 0.006 0.000 0.201 135 Q C 0.099 175.941 176.000 -0.262 0.000 0.910 135 Q CA 0.284 55.944 55.803 -0.238 0.000 0.946 135 Q CB 0.411 29.021 28.738 -0.213 0.000 1.062 135 Q HN 0.705 nan 8.270 nan 0.000 0.503 136 Q N 0.430 120.027 119.800 -0.338 0.000 2.345 136 Q HA 0.271 4.614 4.340 0.006 0.000 0.268 136 Q C -1.819 174.092 176.000 -0.148 0.000 1.054 136 Q CA -1.995 53.615 55.803 -0.323 0.000 0.835 136 Q CB 1.710 30.009 28.738 -0.730 0.000 1.339 136 Q HN -0.103 nan 8.270 nan 0.000 0.447 137 P HA -0.127 nan 4.420 nan 0.000 0.222 137 P C 0.088 177.411 177.300 0.039 0.000 1.147 137 P CA 1.273 64.370 63.100 -0.004 0.000 0.790 137 P CB 0.414 32.124 31.700 0.016 0.000 0.780 138 D N -1.521 118.935 120.400 0.093 0.000 2.696 138 D HA 0.144 4.788 4.640 0.006 0.000 0.269 138 D C 1.496 177.976 176.300 0.300 0.000 1.319 138 D CA -0.515 53.598 54.000 0.188 0.000 0.826 138 D CB -0.824 40.106 40.800 0.216 0.000 1.086 138 D HN -0.001 nan 8.370 nan 0.000 0.481 139 G N 0.269 109.167 108.800 0.163 0.000 2.408 139 G HA2 0.129 4.092 3.960 0.006 0.000 0.215 139 G HA3 0.129 4.092 3.960 0.006 0.000 0.215 139 G C 0.654 175.724 174.900 0.283 0.000 1.156 139 G CA 0.304 45.506 45.100 0.170 0.000 0.793 139 G HN 0.287 nan 8.290 nan 0.000 0.535 140 L N -0.174 121.188 121.223 0.232 0.000 2.341 140 L HA 0.748 5.091 4.340 0.006 0.000 0.267 140 L C -0.618 176.316 176.870 0.108 0.000 1.009 140 L CA -1.143 53.852 54.840 0.259 0.000 0.819 140 L CB 2.445 44.556 42.059 0.086 0.000 1.323 140 L HN 0.042 nan 8.230 nan 0.000 0.425 141 A N 2.011 124.848 122.820 0.027 0.000 2.353 141 A HA 0.744 5.067 4.320 0.006 0.000 0.299 141 A C -1.097 176.356 177.584 -0.217 0.000 1.089 141 A CA -0.439 51.391 52.037 -0.345 0.000 0.736 141 A CB 1.513 20.026 19.000 -0.810 0.000 1.195 141 A HN 0.345 nan 8.150 nan 0.000 0.447 142 V N 3.294 122.930 119.914 -0.463 0.000 2.448 142 V HA 0.403 4.526 4.120 0.006 0.000 0.295 142 V C -0.571 175.344 176.094 -0.298 0.000 1.025 142 V CA -0.547 61.488 62.300 -0.442 0.000 0.859 142 V CB 1.462 32.647 31.823 -1.063 0.000 0.988 142 V HN 0.813 nan 8.190 nan 0.000 0.431 143 L N 4.885 126.078 121.223 -0.049 0.000 2.260 143 L HA 0.789 5.132 4.340 0.006 0.000 0.289 143 L C 0.581 177.511 176.870 0.101 0.000 1.057 143 L CA 0.437 55.278 54.840 0.002 0.000 0.811 143 L CB 0.866 42.952 42.059 0.045 0.000 1.184 143 L HN 0.731 nan 8.230 nan 0.000 0.429 144 G N 6.337 115.222 108.800 0.143 0.000 2.372 144 G HA2 0.639 4.603 3.960 0.006 0.000 0.323 144 G HA3 0.639 4.603 3.960 0.006 0.000 0.323 144 G C -0.937 173.909 174.900 -0.089 0.000 1.152 144 G CA -0.418 44.793 45.100 0.186 0.000 0.906 144 G HN 0.576 nan 8.290 nan 0.000 0.460 145 I N 1.577 122.078 120.570 -0.115 0.000 2.466 145 I HA 0.334 4.508 4.170 0.006 0.000 0.289 145 I C -0.820 175.188 176.117 -0.182 0.000 1.026 145 I CA -0.689 60.507 61.300 -0.174 0.000 1.078 145 I CB 2.130 40.100 38.000 -0.049 0.000 1.249 145 I HN 0.247 nan 8.210 nan 0.000 0.429 146 F N 5.862 125.782 119.950 -0.049 0.000 2.389 146 F HA 0.424 4.954 4.527 0.005 0.000 0.337 146 F C -0.077 175.650 175.800 -0.121 0.000 1.112 146 F CA -0.444 57.441 58.000 -0.192 0.000 1.192 146 F CB 0.697 39.231 39.000 -0.777 0.000 1.185 146 F HN 0.144 nan 8.300 nan 0.000 0.552 147 L N 3.374 124.729 121.223 0.220 0.000 2.333 147 L HA 0.441 4.785 4.340 0.006 0.000 0.280 147 L C -0.400 176.607 176.870 0.229 0.000 1.004 147 L CA -0.668 54.288 54.840 0.193 0.000 0.820 147 L CB 1.698 43.888 42.059 0.219 0.000 1.247 147 L HN 0.579 nan 8.230 nan 0.000 0.416 148 K N 2.136 122.650 120.400 0.190 0.000 2.267 148 K HA 0.795 5.118 4.320 0.006 0.000 0.246 148 K C -1.127 175.535 176.600 0.104 0.000 0.954 148 K CA -0.922 55.495 56.287 0.216 0.000 0.824 148 K CB 2.074 34.724 32.500 0.250 0.000 1.167 148 K HN 0.162 nan 8.250 nan 0.000 0.431 149 V N 1.866 121.823 119.914 0.071 0.000 2.461 149 V HA 0.477 4.601 4.120 0.006 0.000 0.275 149 V C 0.578 176.686 176.094 0.023 0.000 1.047 149 V CA 0.653 62.967 62.300 0.023 0.000 0.955 149 V CB 0.350 32.176 31.823 0.005 0.000 0.988 149 V HN 1.124 nan 8.190 nan 0.000 0.471 150 G N 3.586 112.392 108.800 0.011 0.000 3.074 150 G HA2 0.183 4.146 3.960 0.006 0.000 0.127 150 G HA3 0.183 4.146 3.960 0.006 0.000 0.127 150 G C -0.256 174.646 174.900 0.005 0.000 1.216 150 G CA -0.132 44.975 45.100 0.012 0.000 1.390 150 G HN 0.539 nan 8.290 nan 0.000 0.676 151 S N 0.937 116.643 115.700 0.011 0.000 2.576 151 S HA 0.602 5.076 4.470 0.006 0.000 0.276 151 S C 0.698 175.301 174.600 0.006 0.000 1.339 151 S CA 0.218 58.423 58.200 0.008 0.000 1.039 151 S CB 1.250 64.458 63.200 0.013 0.000 0.902 151 S HN 1.166 nan 8.310 nan 0.000 0.516 152 A N 1.977 124.799 122.820 0.002 0.000 2.425 152 A HA 0.418 4.742 4.320 0.006 0.000 0.242 152 A C 0.176 177.772 177.584 0.019 0.000 1.077 152 A CA -0.154 51.884 52.037 0.002 0.000 0.781 152 A CB 0.066 19.066 19.000 0.001 0.000 1.020 152 A HN 0.575 nan 8.150 nan 0.000 0.494 153 K N 2.426 122.843 120.400 0.029 0.000 2.347 153 K HA 0.457 4.781 4.320 0.006 0.000 0.262 153 K C -2.307 174.337 176.600 0.073 0.000 1.052 153 K CA -2.207 54.113 56.287 0.056 0.000 0.946 153 K CB 1.087 33.633 32.500 0.078 0.000 1.220 153 K HN 0.279 nan 8.250 nan 0.000 0.450 154 P HA -0.152 nan 4.420 nan 0.000 0.216 154 P C 0.888 178.255 177.300 0.112 0.000 1.157 154 P CA 1.333 64.477 63.100 0.072 0.000 0.880 154 P CB 0.244 31.975 31.700 0.051 0.000 0.791 155 G N -0.992 107.881 108.800 0.122 0.000 2.625 155 G HA2 -0.178 3.785 3.960 0.006 0.000 0.214 155 G HA3 -0.178 3.785 3.960 0.006 0.000 0.214 155 G C 1.261 176.366 174.900 0.341 0.000 1.132 155 G CA 0.198 45.401 45.100 0.172 0.000 0.782 155 G HN 0.251 nan 8.290 nan 0.000 0.538 156 L N -0.633 120.764 121.223 0.290 0.000 2.513 156 L HA 0.342 4.686 4.340 0.006 0.000 0.222 156 L C 2.432 179.464 176.870 0.270 0.000 1.096 156 L CA 0.814 55.859 54.840 0.341 0.000 0.857 156 L CB 0.144 42.351 42.059 0.247 0.000 1.026 156 L HN 0.132 nan 8.230 nan 0.000 0.469 157 Q N 0.420 120.343 119.800 0.204 0.000 2.135 157 Q HA -0.239 4.104 4.340 0.006 0.000 0.204 157 Q C 2.069 178.173 176.000 0.173 0.000 0.981 157 Q CA 1.891 57.781 55.803 0.146 0.000 0.856 157 Q CB -0.095 28.707 28.738 0.106 0.000 0.902 157 Q HN 0.455 nan 8.270 nan 0.000 0.425 158 K N -1.057 119.504 120.400 0.269 0.000 2.097 158 K HA -0.105 4.218 4.320 0.006 0.000 0.206 158 K C 1.925 178.716 176.600 0.319 0.000 1.049 158 K CA 1.388 57.857 56.287 0.303 0.000 0.933 158 K CB -0.040 32.703 32.500 0.406 0.000 0.717 158 K HN 0.095 nan 8.250 nan 0.000 0.442 159 V N 0.700 120.767 119.914 0.254 0.000 2.379 159 V HA -0.189 3.935 4.120 0.006 0.000 0.245 159 V C 2.235 178.248 176.094 -0.134 0.000 1.044 159 V CA 1.287 63.585 62.300 -0.004 0.000 1.036 159 V CB -0.205 31.651 31.823 0.055 0.000 0.664 159 V HN 0.058 nan 8.190 nan 0.000 0.453 160 V N 0.317 120.227 119.914 -0.007 0.000 2.332 160 V HA -0.264 3.859 4.120 0.006 0.000 0.248 160 V C 2.218 178.262 176.094 -0.084 0.000 1.055 160 V CA 2.188 64.462 62.300 -0.043 0.000 1.038 160 V CB -0.681 31.157 31.823 0.024 0.000 0.651 160 V HN 0.565 nan 8.190 nan 0.000 0.450 161 D N -0.636 119.750 120.400 -0.023 0.000 2.264 161 D HA -0.093 4.550 4.640 0.006 0.000 0.208 161 D C 1.863 178.131 176.300 -0.053 0.000 0.966 161 D CA 1.017 55.005 54.000 -0.021 0.000 0.864 161 D CB 0.171 40.988 40.800 0.028 0.000 0.933 161 D HN 0.391 nan 8.370 nan 0.000 0.499 162 V N 0.507 120.363 119.914 -0.095 0.000 3.506 162 V HA 0.025 4.149 4.120 0.006 0.000 0.263 162 V C 2.040 177.988 176.094 -0.243 0.000 1.203 162 V CA 0.245 62.464 62.300 -0.135 0.000 1.133 162 V CB -0.123 31.625 31.823 -0.126 0.000 0.802 162 V HN 0.112 nan 8.190 nan 0.000 0.459 163 L N -0.235 120.796 121.223 -0.321 0.000 2.129 163 L HA -0.180 4.163 4.340 0.006 0.000 0.212 163 L C 2.217 178.942 176.870 -0.242 0.000 1.087 163 L CA 1.790 56.396 54.840 -0.389 0.000 0.757 163 L CB -0.729 41.059 42.059 -0.452 0.000 0.896 163 L HN 0.362 nan 8.230 nan 0.000 0.434 164 D N -0.242 120.060 120.400 -0.165 0.000 2.218 164 D HA -0.133 4.510 4.640 0.006 0.000 0.204 164 D C 2.271 178.511 176.300 -0.099 0.000 0.976 164 D CA 1.706 55.639 54.000 -0.111 0.000 0.853 164 D CB 0.091 40.845 40.800 -0.078 0.000 0.939 164 D HN 0.416 nan 8.370 nan 0.000 0.481 165 S N 0.356 115.990 115.700 -0.111 0.000 2.562 165 S HA -0.025 4.449 4.470 0.006 0.000 0.221 165 S C 1.496 176.036 174.600 -0.099 0.000 0.975 165 S CA -0.144 58.002 58.200 -0.089 0.000 0.918 165 S CB -0.405 62.749 63.200 -0.076 0.000 0.772 165 S HN 0.427 nan 8.310 nan 0.000 0.531 166 I N -2.352 118.137 120.570 -0.134 0.000 3.083 166 I HA 0.498 4.672 4.170 0.006 0.000 0.336 166 I C 1.004 177.056 176.117 -0.108 0.000 1.497 166 I CA -0.765 60.462 61.300 -0.122 0.000 0.936 166 I CB 0.460 38.363 38.000 -0.161 0.000 1.671 166 I HN -0.050 nan 8.210 nan 0.000 0.535 167 K N 1.803 122.150 120.400 -0.088 0.000 2.103 167 K HA -0.073 4.250 4.320 0.006 0.000 0.207 167 K C 0.810 177.388 176.600 -0.035 0.000 1.048 167 K CA 1.966 58.213 56.287 -0.067 0.000 0.930 167 K CB 0.058 32.527 32.500 -0.052 0.000 0.716 167 K HN 0.703 nan 8.250 nan 0.000 0.444 168 T N -1.459 113.080 114.554 -0.025 0.000 2.950 168 T HA 0.235 4.589 4.350 0.006 0.000 0.288 168 T C -0.548 174.153 174.700 0.002 0.000 1.035 168 T CA -1.094 61.005 62.100 -0.003 0.000 1.028 168 T CB 1.848 70.716 68.868 -0.000 0.000 1.109 168 T HN 0.092 nan 8.240 nan 0.000 0.514 169 K N 0.173 120.585 120.400 0.021 0.000 2.511 169 K HA 0.303 4.627 4.320 0.006 0.000 0.280 169 K C 1.395 177.994 176.600 -0.001 0.000 1.008 169 K CA 1.274 57.571 56.287 0.018 0.000 1.050 169 K CB -0.645 31.870 32.500 0.027 0.000 0.889 169 K HN 1.112 nan 8.250 nan 0.000 0.484 170 G N 3.209 112.004 108.800 -0.009 0.000 2.234 170 G HA2 -0.255 3.709 3.960 0.006 0.000 0.235 170 G HA3 -0.255 3.709 3.960 0.006 0.000 0.235 170 G C -0.284 174.603 174.900 -0.022 0.000 0.997 170 G CA 0.039 45.129 45.100 -0.017 0.000 0.623 170 G HN 0.599 nan 8.290 nan 0.000 0.514 171 K N 1.337 121.722 120.400 -0.025 0.000 2.218 171 K HA 0.558 4.882 4.320 0.006 0.000 0.276 171 K C 0.350 176.921 176.600 -0.047 0.000 1.022 171 K CA 0.544 56.809 56.287 -0.035 0.000 0.946 171 K CB 1.249 33.725 32.500 -0.041 0.000 1.000 171 K HN 0.535 nan 8.250 nan 0.000 0.468 172 S N 0.191 115.861 115.700 -0.049 0.000 2.627 172 S HA 0.846 5.319 4.470 0.006 0.000 0.283 172 S C -1.324 173.242 174.600 -0.057 0.000 1.127 172 S CA -1.020 57.144 58.200 -0.060 0.000 0.863 172 S CB 2.169 65.340 63.200 -0.048 0.000 1.121 172 S HN 0.657 nan 8.310 nan 0.000 0.479 173 A N 0.991 123.772 122.820 -0.064 0.000 2.549 173 A HA 0.670 4.993 4.320 0.006 0.000 0.297 173 A C -1.334 176.251 177.584 0.003 0.000 1.061 173 A CA -0.840 51.175 52.037 -0.036 0.000 0.690 173 A CB 0.933 19.902 19.000 -0.051 0.000 1.287 173 A HN 0.805 nan 8.150 nan 0.000 0.402 174 D N 0.440 120.855 120.400 0.026 0.000 2.488 174 D HA 0.286 4.930 4.640 0.006 0.000 0.238 174 D C -1.155 175.235 176.300 0.149 0.000 1.138 174 D CA 1.448 55.477 54.000 0.050 0.000 0.873 174 D CB 0.587 41.402 40.800 0.025 0.000 1.183 174 D HN 0.337 nan 8.370 nan 0.000 0.458 175 F N 1.826 121.721 119.950 -0.091 0.000 3.050 175 F HA 0.092 4.630 4.527 0.018 0.000 0.382 175 F C -0.282 175.468 175.800 -0.084 0.000 1.246 175 F CA -0.562 57.380 58.000 -0.096 0.000 1.217 175 F CB 0.571 39.477 39.000 -0.158 0.000 1.795 175 F HN 0.112 nan 8.300 nan 0.000 0.622 176 T N -0.693 113.741 114.554 -0.199 0.000 2.944 176 T HA 0.401 4.754 4.350 0.006 0.000 0.284 176 T C 0.288 174.860 174.700 -0.214 0.000 1.010 176 T CA -0.424 61.571 62.100 -0.175 0.000 1.025 176 T CB 1.431 70.247 68.868 -0.087 0.000 1.079 176 T HN 0.470 nan 8.240 nan 0.000 0.516 177 N N -1.182 117.446 118.700 -0.121 0.000 2.725 177 N HA -0.179 4.564 4.740 0.006 0.000 0.249 177 N C -1.091 174.371 175.510 -0.079 0.000 1.103 177 N CA 0.526 53.528 53.050 -0.081 0.000 0.707 177 N CB -1.754 36.690 38.487 -0.072 0.000 1.043 177 N HN 0.640 nan 8.380 nan 0.000 0.553 178 F N 1.398 121.211 119.950 -0.228 0.000 2.411 178 F HA 0.351 4.887 4.527 0.014 0.000 0.350 178 F C 0.174 176.032 175.800 0.098 0.000 1.114 178 F CA -1.180 56.738 58.000 -0.137 0.000 1.135 178 F CB 0.799 39.669 39.000 -0.217 0.000 1.120 178 F HN -0.039 nan 8.300 nan 0.000 0.495 179 D N 8.601 128.578 120.400 -0.706 0.000 2.359 179 D HA 0.239 4.883 4.640 0.006 0.000 0.230 179 D C -1.737 174.232 176.300 -0.551 0.000 1.118 179 D CA -2.241 51.517 54.000 -0.405 0.000 0.844 179 D CB 1.765 42.411 40.800 -0.257 0.000 1.059 179 D HN 0.329 nan 8.370 nan 0.000 0.493 180 P HA -0.051 nan 4.420 nan 0.000 0.230 180 P C 0.982 178.318 177.300 0.059 0.000 1.158 180 P CA 0.294 63.417 63.100 0.038 0.000 0.769 180 P CB 0.455 32.153 31.700 -0.003 0.000 0.807 181 R N -0.150 120.391 120.500 0.070 0.000 2.241 181 R HA 0.003 4.346 4.340 0.006 0.000 0.224 181 R C 2.370 178.682 176.300 0.021 0.000 1.101 181 R CA 1.156 57.311 56.100 0.092 0.000 0.995 181 R CB -0.852 29.487 30.300 0.065 0.000 0.870 181 R HN 0.236 nan 8.270 nan 0.000 0.463 182 G N 0.125 108.905 108.800 -0.033 0.000 2.848 182 G HA2 -0.061 3.903 3.960 0.006 0.000 0.208 182 G HA3 -0.061 3.903 3.960 0.006 0.000 0.208 182 G C 1.103 176.040 174.900 0.060 0.000 1.152 182 G CA 0.035 45.132 45.100 -0.005 0.000 0.789 182 G HN 0.172 nan 8.290 nan 0.000 0.531 183 L N -0.051 121.214 121.223 0.069 0.000 2.693 183 L HA 0.393 4.737 4.340 0.006 0.000 0.235 183 L C 0.432 177.332 176.870 0.050 0.000 1.127 183 L CA -0.163 54.728 54.840 0.085 0.000 0.914 183 L CB 0.159 42.247 42.059 0.048 0.000 1.193 183 L HN 0.050 nan 8.230 nan 0.000 0.502 184 L N 1.709 122.954 121.223 0.037 0.000 2.350 184 L HA 0.369 4.712 4.340 0.006 0.000 0.275 184 L C -1.829 175.044 176.870 0.005 0.000 1.099 184 L CA -1.759 53.089 54.840 0.014 0.000 0.808 184 L CB 0.572 42.630 42.059 -0.002 0.000 1.149 184 L HN -0.136 nan 8.230 nan 0.000 0.442 185 P HA 0.076 nan 4.420 nan 0.000 0.279 185 P C 0.166 177.450 177.300 -0.026 0.000 1.282 185 P CA -0.479 62.615 63.100 -0.011 0.000 0.788 185 P CB 1.099 32.788 31.700 -0.018 0.000 1.139 186 E N -0.059 120.124 120.200 -0.029 0.000 2.051 186 E HA -0.088 4.265 4.350 0.006 0.000 0.192 186 E C 0.600 177.168 176.600 -0.052 0.000 0.991 186 E CA 0.750 57.128 56.400 -0.036 0.000 0.799 186 E CB -0.089 29.591 29.700 -0.034 0.000 0.748 186 E HN 0.383 nan 8.360 nan 0.000 0.449 187 S N -0.627 115.032 115.700 -0.070 0.000 2.585 187 S HA 0.278 4.751 4.470 0.006 0.000 0.277 187 S C 0.415 174.962 174.600 -0.089 0.000 1.241 187 S CA -0.656 57.488 58.200 -0.093 0.000 1.041 187 S CB 1.008 64.124 63.200 -0.140 0.000 0.987 187 S HN 0.309 nan 8.310 nan 0.000 0.512 188 L N 2.574 123.754 121.223 -0.072 0.000 2.910 188 L HA 0.322 4.665 4.340 0.006 0.000 0.252 188 L C -0.202 176.689 176.870 0.034 0.000 1.195 188 L CA -0.309 54.514 54.840 -0.028 0.000 1.003 188 L CB 0.037 42.084 42.059 -0.020 0.000 1.328 188 L HN 0.530 nan 8.230 nan 0.000 0.540 189 D N 1.263 121.594 120.400 -0.115 0.000 2.443 189 D HA 0.197 4.841 4.640 0.006 0.000 0.239 189 D C -0.415 175.786 176.300 -0.164 0.000 1.136 189 D CA 0.793 54.655 54.000 -0.230 0.000 0.879 189 D CB 0.721 41.134 40.800 -0.644 0.000 1.195 189 D HN 0.127 nan 8.370 nan 0.000 0.443 190 Y N -1.464 118.772 120.300 -0.107 0.000 2.689 190 Y HA 0.642 5.196 4.550 0.006 0.000 0.333 190 Y C -1.470 174.432 175.900 0.002 0.000 1.190 190 Y CA -1.435 56.611 58.100 -0.090 0.000 1.063 190 Y CB 1.124 39.578 38.460 -0.011 0.000 1.294 190 Y HN 0.228 nan 8.280 nan 0.000 0.466 191 W N 0.641 122.212 121.300 0.451 0.000 2.689 191 W HA 0.639 5.302 4.660 0.004 0.000 0.340 191 W C -0.850 175.924 176.519 0.426 0.000 1.060 191 W CA -0.764 56.778 57.345 0.328 0.000 1.218 191 W CB 2.345 31.967 29.460 0.271 0.000 1.410 191 W HN 0.719 nan 8.180 nan 0.000 0.528 192 T N 2.394 117.305 114.554 0.595 0.000 2.916 192 T HA 0.675 5.028 4.350 0.006 0.000 0.305 192 T C -1.748 173.213 174.700 0.436 0.000 1.119 192 T CA -0.213 62.157 62.100 0.451 0.000 1.008 192 T CB 1.414 70.495 68.868 0.355 0.000 1.129 192 T HN 0.328 nan 8.240 nan 0.000 0.480 193 Y N 1.824 122.266 120.300 0.238 0.000 2.641 193 Y HA 0.749 5.302 4.550 0.005 0.000 0.333 193 Y C -3.279 172.758 175.900 0.228 0.000 1.174 193 Y CA -2.449 55.767 58.100 0.194 0.000 1.057 193 Y CB 0.723 39.281 38.460 0.163 0.000 1.322 193 Y HN 0.402 nan 8.280 nan 0.000 0.457 194 P HA 0.484 nan 4.420 nan 0.000 0.287 194 P C -0.463 176.921 177.300 0.140 0.000 1.281 194 P CA 0.447 63.586 63.100 0.065 0.000 0.781 194 P CB 1.832 33.601 31.700 0.115 0.000 0.903 195 G N 1.965 110.839 108.800 0.123 0.000 3.107 195 G HA2 0.664 4.628 3.960 0.006 0.000 0.233 195 G HA3 0.664 4.628 3.960 0.006 0.000 0.233 195 G C -0.917 174.151 174.900 0.280 0.000 1.168 195 G CA -0.397 44.892 45.100 0.314 0.000 0.801 195 G HN 0.638 nan 8.290 nan 0.000 0.605 196 S N -1.563 114.378 115.700 0.400 0.000 2.732 196 S HA 0.722 5.195 4.470 0.006 0.000 0.293 196 S C -0.593 174.202 174.600 0.325 0.000 1.159 196 S CA -0.763 57.584 58.200 0.245 0.000 0.847 196 S CB 1.048 64.335 63.200 0.145 0.000 1.169 196 S HN 0.587 nan 8.310 nan 0.000 0.501 197 L N 1.438 122.723 121.223 0.104 0.000 2.439 197 L HA 0.283 4.626 4.340 0.006 0.000 0.269 197 L C 1.701 178.610 176.870 0.065 0.000 1.179 197 L CA 0.031 54.893 54.840 0.036 0.000 0.828 197 L CB 0.824 42.738 42.059 -0.241 0.000 1.106 197 L HN 1.096 nan 8.230 nan 0.000 0.467 198 T N -2.841 111.812 114.554 0.164 0.000 3.107 198 T HA 0.115 4.468 4.350 0.006 0.000 0.249 198 T C 0.052 174.899 174.700 0.245 0.000 1.096 198 T CA -0.109 62.126 62.100 0.226 0.000 1.012 198 T CB -0.515 68.530 68.868 0.296 0.000 0.977 198 T HN 0.766 nan 8.240 nan 0.000 0.527 199 H N -2.364 116.700 119.070 -0.009 0.000 2.980 199 H HA 0.719 5.287 4.556 0.019 0.000 0.367 199 H C -3.499 171.265 175.328 -0.940 0.000 1.206 199 H CA -2.864 52.861 56.048 -0.539 0.000 1.126 199 H CB 0.199 29.788 29.762 -0.288 0.000 1.838 199 H HN -0.213 nan 8.280 nan 0.000 0.552 200 P HA -0.043 nan 4.420 nan 0.000 0.264 200 P C -1.742 175.004 177.300 -0.923 0.000 1.179 200 P CA -0.759 61.298 63.100 -1.738 0.000 0.763 200 P CB 0.409 30.374 31.700 -2.893 0.000 0.806 201 P HA -0.004 nan 4.420 nan 0.000 0.247 201 P C 0.273 177.292 177.300 -0.469 0.000 1.225 201 P CA 0.423 63.137 63.100 -0.643 0.000 0.768 201 P CB -0.132 31.442 31.700 -0.210 0.000 1.020 202 L N -2.800 118.133 121.223 -0.484 0.000 3.976 202 L HA -0.208 4.135 4.340 0.006 0.000 0.418 202 L C 0.421 177.218 176.870 -0.121 0.000 1.177 202 L CA 0.061 54.744 54.840 -0.261 0.000 0.968 202 L CB -2.250 39.696 42.059 -0.188 0.000 1.933 202 L HN 0.090 nan 8.230 nan 0.000 0.976 203 L N 0.750 121.894 121.223 -0.132 0.000 2.490 203 L HA 0.014 4.358 4.340 0.006 0.000 0.274 203 L C 1.228 178.075 176.870 -0.039 0.000 1.201 203 L CA 0.408 55.200 54.840 -0.079 0.000 0.869 203 L CB 0.183 42.176 42.059 -0.109 0.000 1.123 203 L HN 0.159 nan 8.230 nan 0.000 0.484 204 E N 2.676 122.868 120.200 -0.014 0.000 2.028 204 E HA 0.088 4.441 4.350 0.006 0.000 0.275 204 E C 0.171 176.767 176.600 -0.006 0.000 1.171 204 E CA -0.238 56.173 56.400 0.019 0.000 1.186 204 E CB 0.098 29.820 29.700 0.038 0.000 1.256 204 E HN 0.727 nan 8.360 nan 0.000 0.474 205 C N -1.229 118.053 119.300 -0.030 0.000 3.386 205 C HA 0.405 4.868 4.460 0.006 0.000 0.279 205 C C 0.407 175.365 174.990 -0.053 0.000 1.508 205 C CA -0.641 58.346 59.018 -0.053 0.000 1.801 205 C CB -0.978 26.698 27.740 -0.106 0.000 2.798 205 C HN 0.161 nan 8.230 nan 0.000 0.605 206 V N 1.865 121.735 119.914 -0.072 0.000 2.459 206 V HA 0.490 4.613 4.120 0.006 0.000 0.295 206 V C 0.094 176.048 176.094 -0.233 0.000 1.029 206 V CA 0.349 62.522 62.300 -0.211 0.000 0.874 206 V CB 1.789 33.362 31.823 -0.416 0.000 0.985 206 V HN 0.436 nan 8.190 nan 0.000 0.438 207 T N 4.459 118.838 114.554 -0.291 0.000 2.753 207 T HA 0.324 4.678 4.350 0.006 0.000 0.297 207 T C -0.588 173.876 174.700 -0.393 0.000 0.981 207 T CA -0.083 61.866 62.100 -0.252 0.000 0.956 207 T CB 0.117 68.856 68.868 -0.216 0.000 0.936 207 T HN 0.556 nan 8.240 nan 0.000 0.463 208 W N 3.708 124.790 121.300 -0.364 0.000 2.272 208 W HA 0.557 5.218 4.660 0.002 0.000 0.318 208 W C 0.050 176.442 176.519 -0.212 0.000 1.255 208 W CA -0.725 56.413 57.345 -0.346 0.000 1.200 208 W CB 0.522 29.634 29.460 -0.580 0.000 1.170 208 W HN 0.444 nan 8.180 nan 0.000 0.549 209 I N 4.616 125.222 120.570 0.059 0.000 2.466 209 I HA 0.194 4.367 4.170 0.006 0.000 0.279 209 I C -0.847 175.338 176.117 0.113 0.000 1.033 209 I CA -0.860 60.443 61.300 0.005 0.000 1.123 209 I CB 0.858 38.687 38.000 -0.286 0.000 1.237 209 I HN -0.081 nan 8.210 nan 0.000 0.460 210 V N 6.896 126.958 119.914 0.245 0.000 2.347 210 V HA 0.370 4.493 4.120 0.006 0.000 0.280 210 V C 0.381 176.628 176.094 0.255 0.000 1.021 210 V CA -0.604 61.805 62.300 0.181 0.000 0.847 210 V CB 1.597 33.517 31.823 0.161 0.000 0.990 210 V HN 0.493 nan 8.190 nan 0.000 0.444 211 L N 4.396 125.665 121.223 0.077 0.000 2.416 211 L HA 0.267 4.610 4.340 0.006 0.000 0.272 211 L C 1.676 178.587 176.870 0.068 0.000 1.161 211 L CA -0.030 54.834 54.840 0.039 0.000 0.845 211 L CB 0.529 42.575 42.059 -0.022 0.000 1.119 211 L HN 0.718 nan 8.230 nan 0.000 0.464 212 K N 2.406 122.693 120.400 -0.189 0.000 2.097 212 K HA -0.080 4.243 4.320 0.006 0.000 0.205 212 K C 0.688 177.276 176.600 -0.021 0.000 1.050 212 K CA 0.930 57.043 56.287 -0.290 0.000 0.938 212 K CB 0.245 32.212 32.500 -0.889 0.000 0.718 212 K HN 0.618 nan 8.250 nan 0.000 0.442 213 E N 1.932 122.082 120.200 -0.083 0.000 2.152 213 E HA 0.165 4.518 4.350 0.006 0.000 0.285 213 E C -2.427 174.186 176.600 0.022 0.000 1.043 213 E CA -2.616 53.766 56.400 -0.031 0.000 0.839 213 E CB 1.131 30.786 29.700 -0.075 0.000 1.069 213 E HN 0.116 nan 8.360 nan 0.000 0.399 214 P HA 0.216 nan 4.420 nan 0.000 0.278 214 P C -0.617 176.704 177.300 0.035 0.000 1.266 214 P CA -0.324 62.786 63.100 0.017 0.000 0.807 214 P CB 0.602 32.252 31.700 -0.083 0.000 1.094 215 I N -2.939 117.662 120.570 0.052 0.000 2.707 215 I HA 0.625 4.798 4.170 0.006 0.000 0.309 215 I C -0.504 175.656 176.117 0.071 0.000 1.001 215 I CA -0.681 60.654 61.300 0.059 0.000 1.129 215 I CB 2.031 40.074 38.000 0.071 0.000 1.308 215 I HN 0.021 nan 8.210 nan 0.000 0.466 216 S N 3.269 119.005 115.700 0.059 0.000 2.525 216 S HA 0.718 5.191 4.470 0.006 0.000 0.290 216 S C -0.240 174.382 174.600 0.037 0.000 1.152 216 S CA -0.659 57.572 58.200 0.053 0.000 1.072 216 S CB 1.791 65.016 63.200 0.043 0.000 1.027 216 S HN 0.655 nan 8.310 nan 0.000 0.500 217 V N 0.274 120.197 119.914 0.015 0.000 3.040 217 V HA 0.893 5.016 4.120 0.006 0.000 0.312 217 V C 0.027 176.093 176.094 -0.046 0.000 1.115 217 V CA -1.121 61.163 62.300 -0.027 0.000 0.998 217 V CB 1.585 33.354 31.823 -0.089 0.000 1.042 217 V HN 0.861 nan 8.190 nan 0.000 0.433 218 S N 0.847 116.509 115.700 -0.063 0.000 2.652 218 S HA 0.339 4.813 4.470 0.006 0.000 0.270 218 S C 1.357 175.903 174.600 -0.090 0.000 1.243 218 S CA 0.377 58.543 58.200 -0.057 0.000 0.999 218 S CB 1.303 64.477 63.200 -0.043 0.000 0.973 218 S HN 1.440 nan 8.310 nan 0.000 0.544 219 S N 0.792 116.453 115.700 -0.065 0.000 2.370 219 S HA -0.176 4.297 4.470 0.006 0.000 0.226 219 S C 1.548 176.092 174.600 -0.094 0.000 1.033 219 S CA 1.912 60.069 58.200 -0.071 0.000 1.011 219 S CB -0.877 62.298 63.200 -0.040 0.000 0.852 219 S HN 0.810 nan 8.310 nan 0.000 0.457 220 E N 1.012 121.165 120.200 -0.079 0.000 2.110 220 E HA -0.124 4.229 4.350 0.006 0.000 0.193 220 E C 2.378 178.906 176.600 -0.121 0.000 0.988 220 E CA 1.325 57.678 56.400 -0.079 0.000 0.804 220 E CB -0.219 29.450 29.700 -0.053 0.000 0.745 220 E HN 0.647 nan 8.360 nan 0.000 0.458 221 Q N -0.027 119.679 119.800 -0.157 0.000 2.046 221 Q HA -0.093 4.250 4.340 0.006 0.000 0.200 221 Q C 2.266 177.990 176.000 -0.460 0.000 0.975 221 Q CA 1.445 57.108 55.803 -0.233 0.000 0.836 221 Q CB -0.001 28.610 28.738 -0.213 0.000 0.896 221 Q HN 0.194 nan 8.270 nan 0.000 0.428 222 V N 1.249 120.860 119.914 -0.505 0.000 2.515 222 V HA -0.222 3.901 4.120 0.006 0.000 0.250 222 V C 2.187 178.047 176.094 -0.390 0.000 1.058 222 V CA 1.252 63.138 62.300 -0.690 0.000 1.064 222 V CB -0.532 31.044 31.823 -0.412 0.000 0.675 222 V HN 0.338 nan 8.190 nan 0.000 0.461 223 L N -0.277 120.819 121.223 -0.211 0.000 2.079 223 L HA -0.220 4.123 4.340 0.006 0.000 0.210 223 L C 2.591 179.413 176.870 -0.081 0.000 1.081 223 L CA 1.726 56.505 54.840 -0.101 0.000 0.752 223 L CB -0.573 41.446 42.059 -0.067 0.000 0.896 223 L HN 0.318 nan 8.230 nan 0.000 0.433 224 K N -0.888 119.452 120.400 -0.100 0.000 2.211 224 K HA -0.123 4.200 4.320 0.006 0.000 0.203 224 K C 2.025 178.610 176.600 -0.025 0.000 1.050 224 K CA 0.961 57.214 56.287 -0.056 0.000 0.945 224 K CB -0.111 32.356 32.500 -0.056 0.000 0.732 224 K HN 0.091 nan 8.250 nan 0.000 0.451 225 F N 1.628 121.323 119.950 -0.425 0.000 2.171 225 F HA -0.097 4.441 4.527 0.018 0.000 0.300 225 F C 1.936 177.483 175.800 -0.421 0.000 1.090 225 F CA 1.131 58.697 58.000 -0.724 0.000 1.293 225 F CB -0.454 37.736 39.000 -1.351 0.000 1.013 225 F HN -0.073 nan 8.300 nan 0.000 0.486 226 R N 0.102 120.607 120.500 0.008 0.000 2.339 226 R HA -0.056 4.288 4.340 0.006 0.000 0.199 226 R C 1.509 177.876 176.300 0.111 0.000 1.018 226 R CA 0.467 56.679 56.100 0.188 0.000 1.036 226 R CB -0.207 30.190 30.300 0.163 0.000 0.899 226 R HN 0.268 nan 8.270 nan 0.000 0.473 227 K N 0.269 120.691 120.400 0.036 0.000 2.404 227 K HA 0.146 4.469 4.320 0.006 0.000 0.194 227 K C 0.339 176.937 176.600 -0.004 0.000 1.023 227 K CA 0.026 56.319 56.287 0.009 0.000 1.094 227 K CB 0.371 32.858 32.500 -0.021 0.000 0.841 227 K HN 0.082 nan 8.250 nan 0.000 0.523 228 L N 1.208 122.436 121.223 0.009 0.000 2.472 228 L HA 0.073 4.416 4.340 0.006 0.000 0.260 228 L C 0.086 176.938 176.870 -0.029 0.000 1.209 228 L CA -0.049 54.787 54.840 -0.007 0.000 0.817 228 L CB 0.376 42.466 42.059 0.050 0.000 1.106 228 L HN 0.122 nan 8.230 nan 0.000 0.479 229 N N -0.420 118.257 118.700 -0.038 0.000 2.269 229 N HA 0.271 5.014 4.740 0.006 0.000 0.304 229 N C -0.071 175.432 175.510 -0.011 0.000 1.072 229 N CA -0.709 52.321 53.050 -0.033 0.000 0.802 229 N CB 1.758 40.257 38.487 0.018 0.000 1.348 229 N HN 0.356 nan 8.380 nan 0.000 0.484 230 F N 0.678 120.664 119.950 0.060 0.000 2.234 230 F HA -0.043 4.466 4.527 -0.031 0.000 0.296 230 F C 1.689 177.492 175.800 0.006 0.000 1.089 230 F CA 0.376 58.397 58.000 0.035 0.000 1.343 230 F CB -0.244 38.779 39.000 0.039 0.000 1.040 230 F HN 0.507 nan 8.300 nan 0.000 0.498 231 N N 0.759 119.583 118.700 0.207 0.000 2.354 231 N HA 0.158 4.901 4.740 0.006 0.000 0.246 231 N C 0.411 175.957 175.510 0.060 0.000 1.285 231 N CA 0.363 53.476 53.050 0.104 0.000 0.925 231 N CB 0.602 39.138 38.487 0.081 0.000 1.174 231 N HN 0.106 nan 8.380 nan 0.000 0.478 232 G N -0.870 107.950 108.800 0.034 0.000 2.502 232 G HA2 0.179 4.142 3.960 0.006 0.000 0.305 232 G HA3 0.179 4.142 3.960 0.006 0.000 0.305 232 G C -0.477 174.430 174.900 0.012 0.000 1.190 232 G CA -0.615 44.496 45.100 0.018 0.000 0.933 232 G HN 0.771 nan 8.290 nan 0.000 0.503 233 E N -0.716 119.487 120.200 0.005 0.000 2.442 233 E HA 0.327 4.680 4.350 0.006 0.000 0.262 233 E C 1.373 177.974 176.600 0.001 0.000 1.004 233 E CA 0.971 57.371 56.400 0.001 0.000 0.928 233 E CB 0.073 29.771 29.700 -0.004 0.000 0.937 233 E HN 1.124 nan 8.360 nan 0.000 0.446 234 G N 3.227 112.028 108.800 0.002 0.000 2.179 234 G HA2 -0.284 3.680 3.960 0.006 0.000 0.260 234 G HA3 -0.284 3.680 3.960 0.006 0.000 0.260 234 G C -0.069 174.832 174.900 0.001 0.000 0.977 234 G CA 0.484 45.584 45.100 0.000 0.000 0.641 234 G HN 0.592 nan 8.290 nan 0.000 0.533 235 E N 0.465 120.669 120.200 0.005 0.000 2.232 235 E HA 0.493 4.846 4.350 0.006 0.000 0.264 235 E C -2.563 174.045 176.600 0.013 0.000 0.973 235 E CA -2.264 54.139 56.400 0.006 0.000 0.849 235 E CB 1.104 30.808 29.700 0.007 0.000 1.198 235 E HN 0.053 nan 8.360 nan 0.000 0.407 236 P HA -0.085 nan 4.420 nan 0.000 0.262 236 P C -0.786 176.536 177.300 0.035 0.000 1.182 236 P CA 0.424 63.536 63.100 0.019 0.000 0.761 236 P CB 0.334 32.042 31.700 0.013 0.000 0.795 237 E N 3.105 123.328 120.200 0.038 0.000 2.324 237 E HA 0.028 4.381 4.350 0.006 0.000 0.271 237 E C -0.620 176.025 176.600 0.075 0.000 1.028 237 E CA -0.057 56.374 56.400 0.050 0.000 0.890 237 E CB 0.288 30.011 29.700 0.038 0.000 1.004 237 E HN 0.375 nan 8.360 nan 0.000 0.431 238 E N 4.900 125.165 120.200 0.109 0.000 2.220 238 E HA 0.226 4.579 4.350 0.006 0.000 0.256 238 E C -0.633 176.059 176.600 0.153 0.000 0.881 238 E CA -0.542 55.961 56.400 0.172 0.000 0.766 238 E CB 1.406 31.261 29.700 0.258 0.000 1.187 238 E HN 0.516 nan 8.360 nan 0.000 0.419 239 L N 3.090 124.377 121.223 0.107 0.000 2.490 239 L HA 0.147 4.491 4.340 0.006 0.000 0.274 239 L C 0.627 177.395 176.870 -0.169 0.000 1.201 239 L CA 0.264 55.116 54.840 0.020 0.000 0.869 239 L CB 0.259 42.358 42.059 0.067 0.000 1.123 239 L HN 0.534 nan 8.230 nan 0.000 0.484 240 M N 6.163 125.525 119.600 -0.398 0.000 2.557 240 M HA 0.335 4.819 4.480 0.006 0.000 0.328 240 M C -0.784 175.336 176.300 -0.301 0.000 1.423 240 M CA -0.323 54.371 55.300 -1.009 0.000 1.418 240 M CB -0.092 32.127 32.600 -0.635 0.000 1.381 240 M HN 0.460 nan 8.290 nan 0.000 0.467 241 V N 0.947 120.722 119.914 -0.232 0.000 3.114 241 V HA 0.564 4.687 4.120 0.006 0.000 0.308 241 V C -0.415 175.685 176.094 0.009 0.000 1.168 241 V CA -0.954 61.347 62.300 0.002 0.000 1.015 241 V CB 1.943 33.886 31.823 0.200 0.000 1.050 241 V HN 0.744 nan 8.190 nan 0.000 0.433 242 D N 2.224 122.653 120.400 0.047 0.000 2.689 242 D HA -0.153 4.490 4.640 0.006 0.000 0.237 242 D C 0.233 176.360 176.300 -0.290 0.000 1.148 242 D CA 1.363 55.427 54.000 0.106 0.000 0.656 242 D CB -0.887 39.965 40.800 0.087 0.000 1.050 242 D HN 1.063 nan 8.370 nan 0.000 0.426 243 N N 0.395 118.848 118.700 -0.412 0.000 3.052 243 N HA 0.065 4.809 4.740 0.006 0.000 0.302 243 N C -0.055 175.136 175.510 -0.531 0.000 1.332 243 N CA -0.537 51.879 53.050 -1.056 0.000 1.129 243 N CB -0.428 37.575 38.487 -0.806 0.000 1.436 243 N HN 0.442 nan 8.380 nan 0.000 0.536 244 W N -0.564 120.597 121.300 -0.232 0.000 2.761 244 W HA 0.553 5.215 4.660 0.004 0.000 0.340 244 W C -0.530 176.115 176.519 0.210 0.000 1.072 244 W CA -1.086 56.304 57.345 0.075 0.000 1.215 244 W CB 0.776 30.274 29.460 0.063 0.000 1.420 244 W HN -0.131 nan 8.180 nan 0.000 0.519 245 R N 3.721 124.477 120.500 0.427 0.000 2.368 245 R HA 0.427 4.770 4.340 0.006 0.000 0.302 245 R C -2.137 174.339 176.300 0.292 0.000 1.002 245 R CA -1.545 54.688 56.100 0.222 0.000 0.929 245 R CB 1.619 32.070 30.300 0.252 0.000 1.073 245 R HN 0.186 nan 8.270 nan 0.000 0.464 246 P HA 0.072 nan 4.420 nan 0.000 0.274 246 P C -0.939 176.419 177.300 0.097 0.000 1.246 246 P CA -0.304 62.942 63.100 0.243 0.000 0.795 246 P CB 0.709 32.484 31.700 0.126 0.000 1.006 247 A N 2.290 125.148 122.820 0.063 0.000 2.531 247 A HA 0.100 4.424 4.320 0.006 0.000 0.236 247 A C 0.503 178.070 177.584 -0.028 0.000 1.062 247 A CA 0.238 52.262 52.037 -0.021 0.000 0.760 247 A CB -0.409 18.568 19.000 -0.038 0.000 0.995 247 A HN 0.456 nan 8.150 nan 0.000 0.501 248 Q N 0.884 120.655 119.800 -0.048 0.000 2.241 248 Q HA 0.475 4.818 4.340 0.006 0.000 0.262 248 Q C -2.529 173.446 176.000 -0.043 0.000 1.014 248 Q CA -2.084 53.700 55.803 -0.032 0.000 0.885 248 Q CB 0.335 29.068 28.738 -0.007 0.000 1.311 248 Q HN 0.477 nan 8.270 nan 0.000 0.461 249 P HA -0.019 nan 4.420 nan 0.000 0.265 249 P C 0.492 177.772 177.300 -0.033 0.000 1.193 249 P CA -0.095 62.986 63.100 -0.032 0.000 0.765 249 P CB 0.501 32.189 31.700 -0.021 0.000 0.823 250 L N 3.877 125.070 121.223 -0.051 0.000 2.156 250 L HA -0.066 4.278 4.340 0.006 0.000 0.208 250 L C 1.023 177.886 176.870 -0.011 0.000 1.095 250 L CA 1.526 56.333 54.840 -0.056 0.000 0.770 250 L CB -0.833 41.175 42.059 -0.085 0.000 0.914 250 L HN 0.418 nan 8.230 nan 0.000 0.439 251 K N -0.884 119.511 120.400 -0.008 0.000 1.987 251 K HA -0.403 3.920 4.320 0.006 0.000 0.206 251 K C 0.614 177.222 176.600 0.013 0.000 1.587 251 K CA 1.631 57.922 56.287 0.006 0.000 0.589 251 K CB -1.302 31.208 32.500 0.017 0.000 0.682 251 K HN 0.403 nan 8.250 nan 0.000 0.876 252 N N 2.029 120.744 118.700 0.024 0.000 3.105 252 N HA -0.037 4.706 4.740 0.006 0.000 0.309 252 N C -0.771 174.766 175.510 0.046 0.000 1.291 252 N CA 0.128 53.196 53.050 0.030 0.000 1.153 252 N CB 0.019 38.525 38.487 0.031 0.000 1.447 252 N HN 0.137 nan 8.380 nan 0.000 0.555 253 R N 0.421 120.948 120.500 0.045 0.000 2.771 253 R HA 0.271 4.615 4.340 0.006 0.000 0.274 253 R C -1.159 175.172 176.300 0.052 0.000 0.987 253 R CA -0.727 55.416 56.100 0.071 0.000 0.908 253 R CB 2.112 32.479 30.300 0.112 0.000 1.213 253 R HN 0.247 nan 8.270 nan 0.000 0.468 254 Q N 2.398 122.245 119.800 0.078 0.000 2.353 254 Q HA 0.455 4.798 4.340 0.006 0.000 0.268 254 Q C -1.187 174.875 176.000 0.104 0.000 1.045 254 Q CA -0.635 55.207 55.803 0.064 0.000 0.811 254 Q CB 1.640 30.413 28.738 0.057 0.000 1.305 254 Q HN 0.542 nan 8.270 nan 0.000 0.447 255 I N 3.717 124.331 120.570 0.073 0.000 2.331 255 I HA 0.327 4.500 4.170 0.006 0.000 0.292 255 I C -0.281 175.924 176.117 0.146 0.000 0.998 255 I CA -0.504 60.873 61.300 0.127 0.000 1.267 255 I CB 1.250 39.258 38.000 0.012 0.000 1.386 255 I HN 0.444 nan 8.210 nan 0.000 0.476 256 K N 4.981 125.503 120.400 0.204 0.000 2.156 256 K HA 0.807 5.130 4.320 0.006 0.000 0.254 256 K C -0.700 176.018 176.600 0.197 0.000 0.950 256 K CA -0.701 55.675 56.287 0.148 0.000 0.849 256 K CB 2.218 34.779 32.500 0.102 0.000 1.100 256 K HN 0.667 nan 8.250 nan 0.000 0.434 257 A N 0.618 123.474 122.820 0.060 0.000 2.350 257 A HA 0.317 4.641 4.320 0.006 0.000 0.324 257 A C 0.581 178.023 177.584 -0.237 0.000 1.118 257 A CA -0.674 51.285 52.037 -0.130 0.000 0.783 257 A CB 1.130 19.899 19.000 -0.385 0.000 1.236 257 A HN 0.770 nan 8.150 nan 0.000 0.457 258 S N 0.522 115.990 115.700 -0.385 0.000 2.558 258 S HA 0.308 4.782 4.470 0.006 0.000 0.217 258 S C 0.157 174.816 174.600 0.098 0.000 0.975 258 S CA 0.300 58.300 58.200 -0.333 0.000 0.912 258 S CB -0.727 61.912 63.200 -0.935 0.000 0.776 258 S HN 1.150 nan 8.310 nan 0.000 0.526 259 F N 0.720 120.646 119.950 -0.040 0.000 2.620 259 F HA 0.879 5.409 4.527 0.005 0.000 0.320 259 F C -0.658 175.033 175.800 -0.182 0.000 1.069 259 F CA -1.555 56.392 58.000 -0.089 0.000 0.953 259 F CB 1.196 40.074 39.000 -0.204 0.000 1.322 259 F HN 0.057 nan 8.300 nan 0.000 0.479 260 K N 0.000 120.151 120.400 -0.414 0.000 2.780 260 K HA 0.000 4.323 4.320 0.006 0.000 0.191 260 K CA 0.000 55.981 56.287 -0.509 0.000 0.838 260 K CB 0.000 31.926 32.500 -0.957 0.000 1.064 260 K HN 0.000 nan 8.250 nan 0.000 0.543